----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:28:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.579261550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.498491010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.900284150000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 *5 Li 0.26196297028873 0.75000000000000 0.99824002772342 6.941 6 Li 0.23803702971127 0.25000000000000 0.49824002772342 6.941 7 Li 0.73803702971127 0.25000000000000 0.00175997227658 6.941 8 Li 0.76196297028873 0.75000000000000 0.50175997227658 6.941 *9 Zn 0.08580872919968 0.75000000000000 0.59835441943251 65.380 10 Zn 0.41419127080032 0.25000000000000 0.09835441943251 65.380 11 Zn 0.91419127080032 0.25000000000000 0.40164558056749 65.380 12 Zn 0.58580872919968 0.75000000000000 0.90164558056749 65.380 *13 I 0.08888023911293 0.75000000000000 0.22518221174223 126.904 14 I 0.41111976088707 0.25000000000000 0.72518221174223 126.904 15 I 0.91111976088707 0.25000000000000 0.77481778825777 126.904 16 I 0.58888023911293 0.75000000000000 0.27481778825777 126.904 *17 I 0.42209478853690 0.75000000000000 0.74730948819160 126.904 18 I 0.07790521146310 0.25000000000000 0.24730948819160 126.904 19 I 0.57790521146310 0.25000000000000 0.25269051180840 126.904 20 I 0.92209478853690 0.75000000000000 0.75269051180840 126.904 *21 I 0.16730969458774 0.99330168032295 0.75432515614259 126.904 22 I 0.33269030541227 0.00669831967705 0.25432515614259 126.904 23 I 0.83269030541226 0.49330168032295 0.24567484385741 126.904 24 I 0.66730969458774 0.50669831967705 0.74567484385741 126.904 25 I 0.83269030541226 0.00669831967705 0.24567484385741 126.904 26 I 0.66730969458774 0.99330168032295 0.74567484385741 126.904 27 I 0.16730969458774 0.50669831967705 0.75432515614259 126.904 28 I 0.33269030541227 0.49330168032295 0.25432515614259 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.579261550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.498491010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.900284150000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 2 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 3 4 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 4 *5 Li 0.26196297028873 0.75000000000000 0.99824002772342 6.941 > 5 6 Li 0.23803702971127 0.25000000000000 0.49824002772342 6.941 > 6 7 Li 0.73803702971127 0.25000000000000 0.00175997227658 6.941 > 7 8 Li 0.76196297028873 0.75000000000000 0.50175997227658 6.941 > 8 *9 Zn 0.08580872919968 0.75000000000000 0.59835441943251 65.380 > 9 10 Zn 0.41419127080032 0.25000000000000 0.09835441943251 65.380 > 10 11 Zn 0.91419127080032 0.25000000000000 0.40164558056749 65.380 > 11 12 Zn 0.58580872919968 0.75000000000000 0.90164558056749 65.380 > 12 *13 I 0.08888023911293 0.75000000000000 0.22518221174223 126.904 > 13 14 I 0.41111976088707 0.25000000000000 0.72518221174223 126.904 > 14 15 I 0.91111976088707 0.25000000000000 0.77481778825777 126.904 > 15 16 I 0.58888023911293 0.75000000000000 0.27481778825777 126.904 > 16 *17 I 0.42209478853690 0.75000000000000 0.74730948819160 126.904 > 17 18 I 0.07790521146310 0.25000000000000 0.24730948819160 126.904 > 18 19 I 0.57790521146310 0.25000000000000 0.25269051180840 126.904 > 19 20 I 0.92209478853690 0.75000000000000 0.75269051180840 126.904 > 20 *21 I 0.16730969458774 0.99330168032295 0.75432515614259 126.904 > 21 22 I 0.33269030541227 0.00669831967705 0.25432515614259 126.904 > 22 23 I 0.83269030541226 0.49330168032295 0.24567484385741 126.904 > 23 24 I 0.66730969458774 0.50669831967705 0.74567484385741 126.904 > 24 25 I 0.83269030541226 0.00669831967705 0.24567484385741 126.904 > 25 26 I 0.66730969458774 0.99330168032295 0.74567484385741 126.904 > 26 27 I 0.16730969458774 0.50669831967705 0.75432515614259 126.904 > 27 28 I 0.33269030541227 0.49330168032295 0.25432515614259 126.904 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.579261550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996982020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.800568300000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 6 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 2 7 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 2 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 2 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 3 10 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 3 11 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 3 12 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 3 13 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 4 14 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 4 15 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 4 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 4 *17 Li 0.26196297028873 0.37500000000000 0.49912001386171 6.941 > 5 18 Li 0.26196297028873 0.87500000000000 0.49912001386171 6.941 > 5 19 Li 0.26196297028873 0.37500000000000 0.99912001386171 6.941 > 5 20 Li 0.26196297028873 0.87500000000000 0.99912001386171 6.941 > 5 21 Li 0.23803702971127 0.12500000000000 0.24912001386171 6.941 > 6 22 Li 0.23803702971127 0.62500000000000 0.24912001386171 6.941 > 6 23 Li 0.23803702971127 0.12500000000000 0.74912001386171 6.941 > 6 24 Li 0.23803702971127 0.62500000000000 0.74912001386171 6.941 > 6 25 Li 0.73803702971127 0.12500000000000 0.00087998613829 6.941 > 7 26 Li 0.73803702971127 0.62500000000000 0.00087998613829 6.941 > 7 27 Li 0.73803702971127 0.12500000000000 0.50087998613829 6.941 > 7 28 Li 0.73803702971127 0.62500000000000 0.50087998613829 6.941 > 7 29 Li 0.76196297028873 0.37500000000000 0.25087998613829 6.941 > 8 30 Li 0.76196297028873 0.87500000000000 0.25087998613829 6.941 > 8 31 Li 0.76196297028873 0.37500000000000 0.75087998613829 6.941 > 8 32 Li 0.76196297028873 0.87500000000000 0.75087998613829 6.941 > 8 *33 Zn 0.08580872919968 0.37500000000000 0.29917720971626 65.380 > 9 34 Zn 0.08580872919968 0.87500000000000 0.29917720971626 65.380 > 9 35 Zn 0.08580872919968 0.37500000000000 0.79917720971626 65.380 > 9 36 Zn 0.08580872919968 0.87500000000000 0.79917720971626 65.380 > 9 37 Zn 0.41419127080032 0.12500000000000 0.04917720971626 65.380 > 10 38 Zn 0.41419127080032 0.62500000000000 0.04917720971626 65.380 > 10 39 Zn 0.41419127080032 0.12500000000000 0.54917720971626 65.380 > 10 40 Zn 0.41419127080032 0.62500000000000 0.54917720971626 65.380 > 10 41 Zn 0.91419127080032 0.12500000000000 0.20082279028374 65.380 > 11 42 Zn 0.91419127080032 0.62500000000000 0.20082279028374 65.380 > 11 43 Zn 0.91419127080032 0.12500000000000 0.70082279028374 65.380 > 11 44 Zn 0.91419127080032 0.62500000000000 0.70082279028374 65.380 > 11 45 Zn 0.58580872919968 0.37500000000000 0.45082279028374 65.380 > 12 46 Zn 0.58580872919968 0.87500000000000 0.45082279028374 65.380 > 12 47 Zn 0.58580872919968 0.37500000000000 0.95082279028374 65.380 > 12 48 Zn 0.58580872919968 0.87500000000000 0.95082279028374 65.380 > 12 *49 I 0.08888023911293 0.37500000000000 0.11259110587112 126.904 > 13 50 I 0.08888023911293 0.87500000000000 0.11259110587112 126.904 > 13 51 I 0.08888023911293 0.37500000000000 0.61259110587112 126.904 > 13 52 I 0.08888023911293 0.87500000000000 0.61259110587112 126.904 > 13 53 I 0.41111976088707 0.12500000000000 0.36259110587112 126.904 > 14 54 I 0.41111976088707 0.62500000000000 0.36259110587112 126.904 > 14 55 I 0.41111976088707 0.12500000000000 0.86259110587112 126.904 > 14 56 I 0.41111976088707 0.62500000000000 0.86259110587112 126.904 > 14 57 I 0.91111976088707 0.12500000000000 0.38740889412888 126.904 > 15 58 I 0.91111976088707 0.62500000000000 0.38740889412888 126.904 > 15 59 I 0.91111976088707 0.12500000000000 0.88740889412888 126.904 > 15 60 I 0.91111976088707 0.62500000000000 0.88740889412888 126.904 > 15 61 I 0.58888023911293 0.37500000000000 0.13740889412888 126.904 > 16 62 I 0.58888023911293 0.87500000000000 0.13740889412888 126.904 > 16 63 I 0.58888023911293 0.37500000000000 0.63740889412888 126.904 > 16 64 I 0.58888023911293 0.87500000000000 0.63740889412888 126.904 > 16 *65 I 0.42209478853690 0.37500000000000 0.37365474409580 126.904 > 17 66 I 0.42209478853690 0.87500000000000 0.37365474409580 126.904 > 17 67 I 0.42209478853690 0.37500000000000 0.87365474409580 126.904 > 17 68 I 0.42209478853690 0.87500000000000 0.87365474409580 126.904 > 17 69 I 0.07790521146310 0.12500000000000 0.12365474409580 126.904 > 18 70 I 0.07790521146310 0.62500000000000 0.12365474409580 126.904 > 18 71 I 0.07790521146310 0.12500000000000 0.62365474409580 126.904 > 18 72 I 0.07790521146310 0.62500000000000 0.62365474409580 126.904 > 18 73 I 0.57790521146310 0.12500000000000 0.12634525590420 126.904 > 19 74 I 0.57790521146310 0.62500000000000 0.12634525590420 126.904 > 19 75 I 0.57790521146310 0.12500000000000 0.62634525590420 126.904 > 19 76 I 0.57790521146310 0.62500000000000 0.62634525590420 126.904 > 19 77 I 0.92209478853690 0.37500000000000 0.37634525590420 126.904 > 20 78 I 0.92209478853690 0.87500000000000 0.37634525590420 126.904 > 20 79 I 0.92209478853690 0.37500000000000 0.87634525590420 126.904 > 20 80 I 0.92209478853690 0.87500000000000 0.87634525590420 126.904 > 20 *81 I 0.16730969458774 0.49665084016148 0.37716257807129 126.904 > 21 82 I 0.16730969458774 0.99665084016148 0.37716257807129 126.904 > 21 83 I 0.16730969458774 0.49665084016148 0.87716257807129 126.904 > 21 84 I 0.16730969458774 0.99665084016148 0.87716257807129 126.904 > 21 85 I 0.33269030541227 0.00334915983852 0.12716257807129 126.904 > 22 86 I 0.33269030541227 0.50334915983852 0.12716257807129 126.904 > 22 87 I 0.33269030541227 0.00334915983852 0.62716257807129 126.904 > 22 88 I 0.33269030541227 0.50334915983852 0.62716257807129 126.904 > 22 89 I 0.83269030541226 0.24665084016148 0.12283742192871 126.904 > 23 90 I 0.83269030541226 0.74665084016148 0.12283742192871 126.904 > 23 91 I 0.83269030541226 0.24665084016148 0.62283742192871 126.904 > 23 92 I 0.83269030541226 0.74665084016148 0.62283742192871 126.904 > 23 93 I 0.66730969458774 0.25334915983852 0.37283742192871 126.904 > 24 94 I 0.66730969458774 0.75334915983852 0.37283742192871 126.904 > 24 95 I 0.66730969458774 0.25334915983852 0.87283742192871 126.904 > 24 96 I 0.66730969458774 0.75334915983852 0.87283742192871 126.904 > 24 97 I 0.83269030541226 0.00334915983852 0.12283742192871 126.904 > 25 98 I 0.83269030541226 0.50334915983852 0.12283742192871 126.904 > 25 99 I 0.83269030541226 0.00334915983852 0.62283742192871 126.904 > 25 100 I 0.83269030541226 0.50334915983852 0.62283742192871 126.904 > 25 101 I 0.66730969458774 0.49665084016148 0.37283742192871 126.904 > 26 102 I 0.66730969458774 0.99665084016148 0.37283742192871 126.904 > 26 103 I 0.66730969458774 0.49665084016148 0.87283742192871 126.904 > 26 104 I 0.66730969458774 0.99665084016148 0.87283742192871 126.904 > 26 105 I 0.16730969458774 0.25334915983852 0.37716257807129 126.904 > 27 106 I 0.16730969458774 0.75334915983852 0.37716257807129 126.904 > 27 107 I 0.16730969458774 0.25334915983852 0.87716257807129 126.904 > 27 108 I 0.16730969458774 0.75334915983852 0.87716257807129 126.904 > 27 109 I 0.33269030541227 0.24665084016148 0.12716257807129 126.904 > 28 110 I 0.33269030541227 0.74665084016148 0.12716257807129 126.904 > 28 111 I 0.33269030541227 0.24665084016148 0.62716257807129 126.904 > 28 112 I 0.33269030541227 0.74665084016148 0.62716257807129 126.904 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4274881 0.0000000 0.0000000 0.0000000 4.5368290 0.0000000 0.0000000 0.0000000 4.6495844 -------------------------- Born effective charges -------------------------- 1 Li 1.1459322 -0.2124174 -0.0708437 -0.1553010 1.3611962 0.1093534 0.0648834 -0.0711445 1.3487386 2 Li 1.1459322 -0.2124174 0.0708437 -0.1553010 1.3611962 -0.1093534 -0.0648834 0.0711445 1.3487386 3 Li 1.1459322 0.2124174 -0.0708437 0.1553010 1.3611962 -0.1093534 0.0648834 0.0711445 1.3487386 4 Li 1.1459322 0.2124174 0.0708437 0.1553010 1.3611962 0.1093534 -0.0648834 -0.0711445 1.3487386 5 Li 1.5067436 0.0000000 0.0340381 0.0000000 1.4002409 0.0000000 -0.0628025 0.0000000 1.2945506 6 Li 1.5067436 0.0000000 -0.0340381 0.0000000 1.4002409 0.0000000 0.0628025 0.0000000 1.2945506 7 Li 1.5067436 0.0000000 0.0340381 0.0000000 1.4002409 0.0000000 -0.0628025 0.0000000 1.2945506 8 Li 1.5067436 0.0000000 -0.0340381 0.0000000 1.4002409 0.0000000 0.0628025 0.0000000 1.2945506 9 Zn 1.7533674 0.0000000 -0.0278063 0.0000000 1.8992833 0.0000000 0.0016839 0.0000000 2.2372659 10 Zn 1.7533674 0.0000000 0.0278063 0.0000000 1.8992833 0.0000000 -0.0016839 0.0000000 2.2372659 11 Zn 1.7533674 0.0000000 -0.0278063 0.0000000 1.8992833 0.0000000 0.0016839 0.0000000 2.2372659 12 Zn 1.7533674 0.0000000 0.0278063 0.0000000 1.8992833 0.0000000 -0.0016839 0.0000000 2.2372659 13 I -0.8548635 0.0000000 -0.0142942 0.0000000 -0.7742969 0.0000000 -0.0051937 0.0000000 -1.7835341 14 I -0.8548635 0.0000000 0.0142942 0.0000000 -0.7742969 0.0000000 0.0051937 0.0000000 -1.7835341 15 I -0.8548635 0.0000000 -0.0142942 0.0000000 -0.7742969 0.0000000 -0.0051937 0.0000000 -1.7835341 16 I -0.8548635 0.0000000 0.0142942 0.0000000 -0.7742969 0.0000000 0.0051937 0.0000000 -1.7835341 17 I -1.5588837 0.0000000 -0.0177350 0.0000000 -0.7631951 0.0000000 0.0683836 0.0000000 -1.0367924 18 I -1.5588837 0.0000000 0.0177350 0.0000000 -0.7631951 0.0000000 -0.0683836 0.0000000 -1.0367924 19 I -1.5588837 0.0000000 -0.0177350 0.0000000 -0.7631951 0.0000000 0.0683836 0.0000000 -1.0367924 20 I -1.5588837 0.0000000 0.0177350 0.0000000 -0.7631951 0.0000000 -0.0683836 0.0000000 -1.0367924 21 I -0.9961480 -0.2683040 -0.0194475 -0.3478926 -1.5616142 -0.0251501 0.0042975 0.0528182 -1.0301143 22 I -0.9961480 -0.2683040 0.0194475 -0.3478926 -1.5616142 0.0251501 -0.0042975 -0.0528182 -1.0301143 23 I -0.9961480 0.2683040 -0.0194475 0.3478926 -1.5616142 0.0251501 0.0042975 -0.0528182 -1.0301143 24 I -0.9961480 0.2683040 0.0194475 0.3478926 -1.5616142 -0.0251501 -0.0042975 0.0528182 -1.0301143 25 I -0.9961480 -0.2683040 -0.0194475 -0.3478926 -1.5616142 -0.0251501 0.0042975 0.0528182 -1.0301143 26 I -0.9961480 -0.2683040 0.0194475 -0.3478926 -1.5616142 0.0251501 -0.0042975 -0.0528182 -1.0301143 27 I -0.9961480 0.2683040 -0.0194475 0.3478926 -1.5616142 0.0251501 0.0042975 -0.0528182 -1.0301143 28 I -0.9961480 0.2683040 0.0194475 0.3478926 -1.5616142 -0.0251501 -0.0042975 0.0528182 -1.0301143 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.174 Solver_block: 200 / 480 - Time: 3.171 Solver_block: 300 / 480 - Time: 3.148 Solver_block: 400 / 480 - Time: 3.101 Solver_block: 480 / 480 - Time: 2.498 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.229 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:28:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.579261550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.498491010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.900284150000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 5 Li 0.26196297028873 0.75000000000000 0.99824002772342 6.941 6 Li 0.23803702971127 0.25000000000000 0.49824002772342 6.941 7 Li 0.73803702971127 0.25000000000000 0.00175997227658 6.941 8 Li 0.76196297028873 0.75000000000000 0.50175997227658 6.941 9 Zn 0.08580872919968 0.75000000000000 0.59835441943251 65.380 10 Zn 0.41419127080032 0.25000000000000 0.09835441943251 65.380 11 Zn 0.91419127080032 0.25000000000000 0.40164558056749 65.380 12 Zn 0.58580872919968 0.75000000000000 0.90164558056749 65.380 13 I 0.08888023911293 0.75000000000000 0.22518221174223 126.904 14 I 0.41111976088707 0.25000000000000 0.72518221174223 126.904 15 I 0.91111976088707 0.25000000000000 0.77481778825777 126.904 16 I 0.58888023911293 0.75000000000000 0.27481778825777 126.904 17 I 0.42209478853690 0.75000000000000 0.74730948819160 126.904 18 I 0.07790521146310 0.25000000000000 0.24730948819160 126.904 19 I 0.57790521146310 0.25000000000000 0.25269051180840 126.904 20 I 0.92209478853690 0.75000000000000 0.75269051180840 126.904 21 I 0.16730969458774 0.99330168032295 0.75432515614259 126.904 22 I 0.33269030541227 0.00669831967705 0.25432515614259 126.904 23 I 0.83269030541226 0.49330168032295 0.24567484385741 126.904 24 I 0.66730969458774 0.50669831967705 0.74567484385741 126.904 25 I 0.83269030541226 0.00669831967705 0.24567484385741 126.904 26 I 0.66730969458774 0.99330168032295 0.74567484385741 126.904 27 I 0.16730969458774 0.50669831967705 0.75432515614259 126.904 28 I 0.33269030541227 0.49330168032295 0.25432515614259 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.579261550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996982020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.800568300000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 5 6 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 5 7 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 5 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 5 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 11 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 12 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 13 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 13 14 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 13 15 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 13 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 13 17 Li 0.26196297028873 0.37500000000000 0.49912001386171 6.941 > 17 18 Li 0.26196297028873 0.87500000000000 0.49912001386171 6.941 > 17 19 Li 0.26196297028873 0.37500000000000 0.99912001386171 6.941 > 17 20 Li 0.26196297028873 0.87500000000000 0.99912001386171 6.941 > 17 21 Li 0.23803702971127 0.12500000000000 0.24912001386171 6.941 > 21 22 Li 0.23803702971127 0.62500000000000 0.24912001386171 6.941 > 21 23 Li 0.23803702971127 0.12500000000000 0.74912001386171 6.941 > 21 24 Li 0.23803702971127 0.62500000000000 0.74912001386171 6.941 > 21 25 Li 0.73803702971127 0.12500000000000 0.00087998613829 6.941 > 25 26 Li 0.73803702971127 0.62500000000000 0.00087998613829 6.941 > 25 27 Li 0.73803702971127 0.12500000000000 0.50087998613829 6.941 > 25 28 Li 0.73803702971127 0.62500000000000 0.50087998613829 6.941 > 25 29 Li 0.76196297028873 0.37500000000000 0.25087998613829 6.941 > 29 30 Li 0.76196297028873 0.87500000000000 0.25087998613829 6.941 > 29 31 Li 0.76196297028873 0.37500000000000 0.75087998613829 6.941 > 29 32 Li 0.76196297028873 0.87500000000000 0.75087998613829 6.941 > 29 33 Zn 0.08580872919968 0.37500000000000 0.29917720971626 65.380 > 33 34 Zn 0.08580872919968 0.87500000000000 0.29917720971626 65.380 > 33 35 Zn 0.08580872919968 0.37500000000000 0.79917720971626 65.380 > 33 36 Zn 0.08580872919968 0.87500000000000 0.79917720971626 65.380 > 33 37 Zn 0.41419127080032 0.12500000000000 0.04917720971626 65.380 > 37 38 Zn 0.41419127080032 0.62500000000000 0.04917720971626 65.380 > 37 39 Zn 0.41419127080032 0.12500000000000 0.54917720971626 65.380 > 37 40 Zn 0.41419127080032 0.62500000000000 0.54917720971626 65.380 > 37 41 Zn 0.91419127080032 0.12500000000000 0.20082279028374 65.380 > 41 42 Zn 0.91419127080032 0.62500000000000 0.20082279028374 65.380 > 41 43 Zn 0.91419127080032 0.12500000000000 0.70082279028374 65.380 > 41 44 Zn 0.91419127080032 0.62500000000000 0.70082279028374 65.380 > 41 45 Zn 0.58580872919968 0.37500000000000 0.45082279028374 65.380 > 45 46 Zn 0.58580872919968 0.87500000000000 0.45082279028374 65.380 > 45 47 Zn 0.58580872919968 0.37500000000000 0.95082279028374 65.380 > 45 48 Zn 0.58580872919968 0.87500000000000 0.95082279028374 65.380 > 45 49 I 0.08888023911293 0.37500000000000 0.11259110587112 126.904 > 49 50 I 0.08888023911293 0.87500000000000 0.11259110587112 126.904 > 49 51 I 0.08888023911293 0.37500000000000 0.61259110587112 126.904 > 49 52 I 0.08888023911293 0.87500000000000 0.61259110587112 126.904 > 49 53 I 0.41111976088707 0.12500000000000 0.36259110587112 126.904 > 53 54 I 0.41111976088707 0.62500000000000 0.36259110587112 126.904 > 53 55 I 0.41111976088707 0.12500000000000 0.86259110587112 126.904 > 53 56 I 0.41111976088707 0.62500000000000 0.86259110587112 126.904 > 53 57 I 0.91111976088707 0.12500000000000 0.38740889412888 126.904 > 57 58 I 0.91111976088707 0.62500000000000 0.38740889412888 126.904 > 57 59 I 0.91111976088707 0.12500000000000 0.88740889412888 126.904 > 57 60 I 0.91111976088707 0.62500000000000 0.88740889412888 126.904 > 57 61 I 0.58888023911293 0.37500000000000 0.13740889412888 126.904 > 61 62 I 0.58888023911293 0.87500000000000 0.13740889412888 126.904 > 61 63 I 0.58888023911293 0.37500000000000 0.63740889412888 126.904 > 61 64 I 0.58888023911293 0.87500000000000 0.63740889412888 126.904 > 61 65 I 0.42209478853690 0.37500000000000 0.37365474409580 126.904 > 65 66 I 0.42209478853690 0.87500000000000 0.37365474409580 126.904 > 65 67 I 0.42209478853690 0.37500000000000 0.87365474409580 126.904 > 65 68 I 0.42209478853690 0.87500000000000 0.87365474409580 126.904 > 65 69 I 0.07790521146310 0.12500000000000 0.12365474409580 126.904 > 69 70 I 0.07790521146310 0.62500000000000 0.12365474409580 126.904 > 69 71 I 0.07790521146310 0.12500000000000 0.62365474409580 126.904 > 69 72 I 0.07790521146310 0.62500000000000 0.62365474409580 126.904 > 69 73 I 0.57790521146310 0.12500000000000 0.12634525590420 126.904 > 73 74 I 0.57790521146310 0.62500000000000 0.12634525590420 126.904 > 73 75 I 0.57790521146310 0.12500000000000 0.62634525590420 126.904 > 73 76 I 0.57790521146310 0.62500000000000 0.62634525590420 126.904 > 73 77 I 0.92209478853690 0.37500000000000 0.37634525590420 126.904 > 77 78 I 0.92209478853690 0.87500000000000 0.37634525590420 126.904 > 77 79 I 0.92209478853690 0.37500000000000 0.87634525590420 126.904 > 77 80 I 0.92209478853690 0.87500000000000 0.87634525590420 126.904 > 77 81 I 0.16730969458774 0.49665084016148 0.37716257807129 126.904 > 81 82 I 0.16730969458774 0.99665084016148 0.37716257807129 126.904 > 81 83 I 0.16730969458774 0.49665084016148 0.87716257807129 126.904 > 81 84 I 0.16730969458774 0.99665084016148 0.87716257807129 126.904 > 81 85 I 0.33269030541227 0.00334915983852 0.12716257807129 126.904 > 85 86 I 0.33269030541227 0.50334915983852 0.12716257807129 126.904 > 85 87 I 0.33269030541227 0.00334915983852 0.62716257807129 126.904 > 85 88 I 0.33269030541227 0.50334915983852 0.62716257807129 126.904 > 85 89 I 0.83269030541226 0.24665084016148 0.12283742192871 126.904 > 89 90 I 0.83269030541226 0.74665084016148 0.12283742192871 126.904 > 89 91 I 0.83269030541226 0.24665084016148 0.62283742192871 126.904 > 89 92 I 0.83269030541226 0.74665084016148 0.62283742192871 126.904 > 89 93 I 0.66730969458774 0.25334915983852 0.37283742192871 126.904 > 93 94 I 0.66730969458774 0.75334915983852 0.37283742192871 126.904 > 93 95 I 0.66730969458774 0.25334915983852 0.87283742192871 126.904 > 93 96 I 0.66730969458774 0.75334915983852 0.87283742192871 126.904 > 93 97 I 0.83269030541226 0.00334915983852 0.12283742192871 126.904 > 97 98 I 0.83269030541226 0.50334915983852 0.12283742192871 126.904 > 97 99 I 0.83269030541226 0.00334915983852 0.62283742192871 126.904 > 97 100 I 0.83269030541226 0.50334915983852 0.62283742192871 126.904 > 97 101 I 0.66730969458774 0.49665084016148 0.37283742192871 126.904 > 101 102 I 0.66730969458774 0.99665084016148 0.37283742192871 126.904 > 101 103 I 0.66730969458774 0.49665084016148 0.87283742192871 126.904 > 101 104 I 0.66730969458774 0.99665084016148 0.87283742192871 126.904 > 101 105 I 0.16730969458774 0.25334915983852 0.37716257807129 126.904 > 105 106 I 0.16730969458774 0.75334915983852 0.37716257807129 126.904 > 105 107 I 0.16730969458774 0.25334915983852 0.87716257807129 126.904 > 105 108 I 0.16730969458774 0.75334915983852 0.87716257807129 126.904 > 105 109 I 0.33269030541227 0.24665084016148 0.12716257807129 126.904 > 109 110 I 0.33269030541227 0.74665084016148 0.12716257807129 126.904 > 109 111 I 0.33269030541227 0.24665084016148 0.62716257807129 126.904 > 109 112 I 0.33269030541227 0.74665084016148 0.62716257807129 126.904 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4274881 0.0000000 0.0000000 0.0000000 4.5368290 0.0000000 0.0000000 0.0000000 4.6495844 -------------------------- Born effective charges -------------------------- 1 Li 1.1459322 -0.2124174 -0.0708437 -0.1553010 1.3611962 0.1093534 0.0648834 -0.0711445 1.3487386 2 Li 1.1459322 -0.2124174 0.0708437 -0.1553010 1.3611962 -0.1093534 -0.0648834 0.0711445 1.3487386 3 Li 1.1459322 0.2124174 -0.0708437 0.1553010 1.3611962 -0.1093534 0.0648834 0.0711445 1.3487386 4 Li 1.1459322 0.2124174 0.0708437 0.1553010 1.3611962 0.1093534 -0.0648834 -0.0711445 1.3487386 5 Li 1.5067436 0.0000000 0.0340381 0.0000000 1.4002409 0.0000000 -0.0628025 0.0000000 1.2945506 6 Li 1.5067436 0.0000000 -0.0340381 0.0000000 1.4002409 0.0000000 0.0628025 0.0000000 1.2945506 7 Li 1.5067436 0.0000000 0.0340381 0.0000000 1.4002409 0.0000000 -0.0628025 0.0000000 1.2945506 8 Li 1.5067436 0.0000000 -0.0340381 0.0000000 1.4002409 0.0000000 0.0628025 0.0000000 1.2945506 9 Zn 1.7533674 0.0000000 -0.0278063 0.0000000 1.8992833 0.0000000 0.0016839 0.0000000 2.2372659 10 Zn 1.7533674 0.0000000 0.0278063 0.0000000 1.8992833 0.0000000 -0.0016839 0.0000000 2.2372659 11 Zn 1.7533674 0.0000000 -0.0278063 0.0000000 1.8992833 0.0000000 0.0016839 0.0000000 2.2372659 12 Zn 1.7533674 0.0000000 0.0278063 0.0000000 1.8992833 0.0000000 -0.0016839 0.0000000 2.2372659 13 I -0.8548635 0.0000000 -0.0142942 0.0000000 -0.7742969 0.0000000 -0.0051937 0.0000000 -1.7835341 14 I -0.8548635 0.0000000 0.0142942 0.0000000 -0.7742969 0.0000000 0.0051937 0.0000000 -1.7835341 15 I -0.8548635 0.0000000 -0.0142942 0.0000000 -0.7742969 0.0000000 -0.0051937 0.0000000 -1.7835341 16 I -0.8548635 0.0000000 0.0142942 0.0000000 -0.7742969 0.0000000 0.0051937 0.0000000 -1.7835341 17 I -1.5588837 0.0000000 -0.0177350 0.0000000 -0.7631951 0.0000000 0.0683836 0.0000000 -1.0367924 18 I -1.5588837 0.0000000 0.0177350 0.0000000 -0.7631951 0.0000000 -0.0683836 0.0000000 -1.0367924 19 I -1.5588837 0.0000000 -0.0177350 0.0000000 -0.7631951 0.0000000 0.0683836 0.0000000 -1.0367924 20 I -1.5588837 0.0000000 0.0177350 0.0000000 -0.7631951 0.0000000 -0.0683836 0.0000000 -1.0367924 21 I -0.9961480 -0.2683040 -0.0194475 -0.3478926 -1.5616142 -0.0251501 0.0042975 0.0528182 -1.0301143 22 I -0.9961480 -0.2683040 0.0194475 -0.3478926 -1.5616142 0.0251501 -0.0042975 -0.0528182 -1.0301143 23 I -0.9961480 0.2683040 -0.0194475 0.3478926 -1.5616142 0.0251501 0.0042975 -0.0528182 -1.0301143 24 I -0.9961480 0.2683040 0.0194475 0.3478926 -1.5616142 -0.0251501 -0.0042975 0.0528182 -1.0301143 25 I -0.9961480 -0.2683040 -0.0194475 -0.3478926 -1.5616142 -0.0251501 0.0042975 0.0528182 -1.0301143 26 I -0.9961480 -0.2683040 0.0194475 -0.3478926 -1.5616142 0.0251501 -0.0042975 -0.0528182 -1.0301143 27 I -0.9961480 0.2683040 -0.0194475 0.3478926 -1.5616142 0.0251501 0.0042975 -0.0528182 -1.0301143 28 I -0.9961480 0.2683040 0.0194475 0.3478926 -1.5616142 -0.0251501 -0.0042975 0.0528182 -1.0301143 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:29:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.579261550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.498491010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.900284150000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 3 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 5 Li 0.26196297028873 0.75000000000000 0.99824002772342 6.941 6 Li 0.23803702971127 0.25000000000000 0.49824002772342 6.941 7 Li 0.73803702971127 0.25000000000000 0.00175997227658 6.941 8 Li 0.76196297028873 0.75000000000000 0.50175997227658 6.941 9 Zn 0.08580872919968 0.75000000000000 0.59835441943251 65.380 10 Zn 0.41419127080032 0.25000000000000 0.09835441943251 65.380 11 Zn 0.91419127080032 0.25000000000000 0.40164558056749 65.380 12 Zn 0.58580872919968 0.75000000000000 0.90164558056749 65.380 13 I 0.08888023911293 0.75000000000000 0.22518221174223 126.904 14 I 0.41111976088707 0.25000000000000 0.72518221174223 126.904 15 I 0.91111976088707 0.25000000000000 0.77481778825777 126.904 16 I 0.58888023911293 0.75000000000000 0.27481778825777 126.904 17 I 0.42209478853690 0.75000000000000 0.74730948819160 126.904 18 I 0.07790521146310 0.25000000000000 0.24730948819160 126.904 19 I 0.57790521146310 0.25000000000000 0.25269051180840 126.904 20 I 0.92209478853690 0.75000000000000 0.75269051180840 126.904 21 I 0.16730969458774 0.99330168032295 0.75432515614259 126.904 22 I 0.33269030541227 0.00669831967705 0.25432515614259 126.904 23 I 0.83269030541226 0.49330168032295 0.24567484385741 126.904 24 I 0.66730969458774 0.50669831967705 0.74567484385741 126.904 25 I 0.83269030541226 0.00669831967705 0.24567484385741 126.904 26 I 0.66730969458774 0.99330168032295 0.74567484385741 126.904 27 I 0.16730969458774 0.50669831967705 0.75432515614259 126.904 28 I 0.33269030541227 0.49330168032295 0.25432515614259 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.579261550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.996982020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.800568300000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 5 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 5 6 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 5 7 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 5 8 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 5 9 Li 0.00000000000000 0.25000000000000 0.00000000000000 6.941 > 9 10 Li 0.00000000000000 0.75000000000000 0.00000000000000 6.941 > 9 11 Li 0.00000000000000 0.25000000000000 0.50000000000000 6.941 > 9 12 Li 0.00000000000000 0.75000000000000 0.50000000000000 6.941 > 9 13 Li 0.50000000000000 0.25000000000000 0.25000000000000 6.941 > 13 14 Li 0.50000000000000 0.75000000000000 0.25000000000000 6.941 > 13 15 Li 0.50000000000000 0.25000000000000 0.75000000000000 6.941 > 13 16 Li 0.50000000000000 0.75000000000000 0.75000000000000 6.941 > 13 17 Li 0.26196297028873 0.37500000000000 0.49912001386171 6.941 > 17 18 Li 0.26196297028873 0.87500000000000 0.49912001386171 6.941 > 17 19 Li 0.26196297028873 0.37500000000000 0.99912001386171 6.941 > 17 20 Li 0.26196297028873 0.87500000000000 0.99912001386171 6.941 > 17 21 Li 0.23803702971127 0.12500000000000 0.24912001386171 6.941 > 21 22 Li 0.23803702971127 0.62500000000000 0.24912001386171 6.941 > 21 23 Li 0.23803702971127 0.12500000000000 0.74912001386171 6.941 > 21 24 Li 0.23803702971127 0.62500000000000 0.74912001386171 6.941 > 21 25 Li 0.73803702971127 0.12500000000000 0.00087998613829 6.941 > 25 26 Li 0.73803702971127 0.62500000000000 0.00087998613829 6.941 > 25 27 Li 0.73803702971127 0.12500000000000 0.50087998613829 6.941 > 25 28 Li 0.73803702971127 0.62500000000000 0.50087998613829 6.941 > 25 29 Li 0.76196297028873 0.37500000000000 0.25087998613829 6.941 > 29 30 Li 0.76196297028873 0.87500000000000 0.25087998613829 6.941 > 29 31 Li 0.76196297028873 0.37500000000000 0.75087998613829 6.941 > 29 32 Li 0.76196297028873 0.87500000000000 0.75087998613829 6.941 > 29 33 Zn 0.08580872919968 0.37500000000000 0.29917720971626 65.380 > 33 34 Zn 0.08580872919968 0.87500000000000 0.29917720971626 65.380 > 33 35 Zn 0.08580872919968 0.37500000000000 0.79917720971626 65.380 > 33 36 Zn 0.08580872919968 0.87500000000000 0.79917720971626 65.380 > 33 37 Zn 0.41419127080032 0.12500000000000 0.04917720971626 65.380 > 37 38 Zn 0.41419127080032 0.62500000000000 0.04917720971626 65.380 > 37 39 Zn 0.41419127080032 0.12500000000000 0.54917720971626 65.380 > 37 40 Zn 0.41419127080032 0.62500000000000 0.54917720971626 65.380 > 37 41 Zn 0.91419127080032 0.12500000000000 0.20082279028374 65.380 > 41 42 Zn 0.91419127080032 0.62500000000000 0.20082279028374 65.380 > 41 43 Zn 0.91419127080032 0.12500000000000 0.70082279028374 65.380 > 41 44 Zn 0.91419127080032 0.62500000000000 0.70082279028374 65.380 > 41 45 Zn 0.58580872919968 0.37500000000000 0.45082279028374 65.380 > 45 46 Zn 0.58580872919968 0.87500000000000 0.45082279028374 65.380 > 45 47 Zn 0.58580872919968 0.37500000000000 0.95082279028374 65.380 > 45 48 Zn 0.58580872919968 0.87500000000000 0.95082279028374 65.380 > 45 49 I 0.08888023911293 0.37500000000000 0.11259110587112 126.904 > 49 50 I 0.08888023911293 0.87500000000000 0.11259110587112 126.904 > 49 51 I 0.08888023911293 0.37500000000000 0.61259110587112 126.904 > 49 52 I 0.08888023911293 0.87500000000000 0.61259110587112 126.904 > 49 53 I 0.41111976088707 0.12500000000000 0.36259110587112 126.904 > 53 54 I 0.41111976088707 0.62500000000000 0.36259110587112 126.904 > 53 55 I 0.41111976088707 0.12500000000000 0.86259110587112 126.904 > 53 56 I 0.41111976088707 0.62500000000000 0.86259110587112 126.904 > 53 57 I 0.91111976088707 0.12500000000000 0.38740889412888 126.904 > 57 58 I 0.91111976088707 0.62500000000000 0.38740889412888 126.904 > 57 59 I 0.91111976088707 0.12500000000000 0.88740889412888 126.904 > 57 60 I 0.91111976088707 0.62500000000000 0.88740889412888 126.904 > 57 61 I 0.58888023911293 0.37500000000000 0.13740889412888 126.904 > 61 62 I 0.58888023911293 0.87500000000000 0.13740889412888 126.904 > 61 63 I 0.58888023911293 0.37500000000000 0.63740889412888 126.904 > 61 64 I 0.58888023911293 0.87500000000000 0.63740889412888 126.904 > 61 65 I 0.42209478853690 0.37500000000000 0.37365474409580 126.904 > 65 66 I 0.42209478853690 0.87500000000000 0.37365474409580 126.904 > 65 67 I 0.42209478853690 0.37500000000000 0.87365474409580 126.904 > 65 68 I 0.42209478853690 0.87500000000000 0.87365474409580 126.904 > 65 69 I 0.07790521146310 0.12500000000000 0.12365474409580 126.904 > 69 70 I 0.07790521146310 0.62500000000000 0.12365474409580 126.904 > 69 71 I 0.07790521146310 0.12500000000000 0.62365474409580 126.904 > 69 72 I 0.07790521146310 0.62500000000000 0.62365474409580 126.904 > 69 73 I 0.57790521146310 0.12500000000000 0.12634525590420 126.904 > 73 74 I 0.57790521146310 0.62500000000000 0.12634525590420 126.904 > 73 75 I 0.57790521146310 0.12500000000000 0.62634525590420 126.904 > 73 76 I 0.57790521146310 0.62500000000000 0.62634525590420 126.904 > 73 77 I 0.92209478853690 0.37500000000000 0.37634525590420 126.904 > 77 78 I 0.92209478853690 0.87500000000000 0.37634525590420 126.904 > 77 79 I 0.92209478853690 0.37500000000000 0.87634525590420 126.904 > 77 80 I 0.92209478853690 0.87500000000000 0.87634525590420 126.904 > 77 81 I 0.16730969458774 0.49665084016148 0.37716257807129 126.904 > 81 82 I 0.16730969458774 0.99665084016148 0.37716257807129 126.904 > 81 83 I 0.16730969458774 0.49665084016148 0.87716257807129 126.904 > 81 84 I 0.16730969458774 0.99665084016148 0.87716257807129 126.904 > 81 85 I 0.33269030541227 0.00334915983852 0.12716257807129 126.904 > 85 86 I 0.33269030541227 0.50334915983852 0.12716257807129 126.904 > 85 87 I 0.33269030541227 0.00334915983852 0.62716257807129 126.904 > 85 88 I 0.33269030541227 0.50334915983852 0.62716257807129 126.904 > 85 89 I 0.83269030541226 0.24665084016148 0.12283742192871 126.904 > 89 90 I 0.83269030541226 0.74665084016148 0.12283742192871 126.904 > 89 91 I 0.83269030541226 0.24665084016148 0.62283742192871 126.904 > 89 92 I 0.83269030541226 0.74665084016148 0.62283742192871 126.904 > 89 93 I 0.66730969458774 0.25334915983852 0.37283742192871 126.904 > 93 94 I 0.66730969458774 0.75334915983852 0.37283742192871 126.904 > 93 95 I 0.66730969458774 0.25334915983852 0.87283742192871 126.904 > 93 96 I 0.66730969458774 0.75334915983852 0.87283742192871 126.904 > 93 97 I 0.83269030541226 0.00334915983852 0.12283742192871 126.904 > 97 98 I 0.83269030541226 0.50334915983852 0.12283742192871 126.904 > 97 99 I 0.83269030541226 0.00334915983852 0.62283742192871 126.904 > 97 100 I 0.83269030541226 0.50334915983852 0.62283742192871 126.904 > 97 101 I 0.66730969458774 0.49665084016148 0.37283742192871 126.904 > 101 102 I 0.66730969458774 0.99665084016148 0.37283742192871 126.904 > 101 103 I 0.66730969458774 0.49665084016148 0.87283742192871 126.904 > 101 104 I 0.66730969458774 0.99665084016148 0.87283742192871 126.904 > 101 105 I 0.16730969458774 0.25334915983852 0.37716257807129 126.904 > 105 106 I 0.16730969458774 0.75334915983852 0.37716257807129 126.904 > 105 107 I 0.16730969458774 0.25334915983852 0.87716257807129 126.904 > 105 108 I 0.16730969458774 0.75334915983852 0.87716257807129 126.904 > 105 109 I 0.33269030541227 0.24665084016148 0.12716257807129 126.904 > 109 110 I 0.33269030541227 0.74665084016148 0.12716257807129 126.904 > 109 111 I 0.33269030541227 0.24665084016148 0.62716257807129 126.904 > 109 112 I 0.33269030541227 0.74665084016148 0.62716257807129 126.904 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4274881 0.0000000 0.0000000 0.0000000 4.5368290 0.0000000 0.0000000 0.0000000 4.6495844 -------------------------- Born effective charges -------------------------- 1 Li 1.1459322 -0.2124174 -0.0708437 -0.1553010 1.3611962 0.1093534 0.0648834 -0.0711445 1.3487386 2 Li 1.1459322 -0.2124174 0.0708437 -0.1553010 1.3611962 -0.1093534 -0.0648834 0.0711445 1.3487386 3 Li 1.1459322 0.2124174 -0.0708437 0.1553010 1.3611962 -0.1093534 0.0648834 0.0711445 1.3487386 4 Li 1.1459322 0.2124174 0.0708437 0.1553010 1.3611962 0.1093534 -0.0648834 -0.0711445 1.3487386 5 Li 1.5067436 0.0000000 0.0340381 0.0000000 1.4002409 0.0000000 -0.0628025 0.0000000 1.2945506 6 Li 1.5067436 0.0000000 -0.0340381 0.0000000 1.4002409 0.0000000 0.0628025 0.0000000 1.2945506 7 Li 1.5067436 0.0000000 0.0340381 0.0000000 1.4002409 0.0000000 -0.0628025 0.0000000 1.2945506 8 Li 1.5067436 0.0000000 -0.0340381 0.0000000 1.4002409 0.0000000 0.0628025 0.0000000 1.2945506 9 Zn 1.7533674 0.0000000 -0.0278063 0.0000000 1.8992833 0.0000000 0.0016839 0.0000000 2.2372659 10 Zn 1.7533674 0.0000000 0.0278063 0.0000000 1.8992833 0.0000000 -0.0016839 0.0000000 2.2372659 11 Zn 1.7533674 0.0000000 -0.0278063 0.0000000 1.8992833 0.0000000 0.0016839 0.0000000 2.2372659 12 Zn 1.7533674 0.0000000 0.0278063 0.0000000 1.8992833 0.0000000 -0.0016839 0.0000000 2.2372659 13 I -0.8548635 0.0000000 -0.0142942 0.0000000 -0.7742969 0.0000000 -0.0051937 0.0000000 -1.7835341 14 I -0.8548635 0.0000000 0.0142942 0.0000000 -0.7742969 0.0000000 0.0051937 0.0000000 -1.7835341 15 I -0.8548635 0.0000000 -0.0142942 0.0000000 -0.7742969 0.0000000 -0.0051937 0.0000000 -1.7835341 16 I -0.8548635 0.0000000 0.0142942 0.0000000 -0.7742969 0.0000000 0.0051937 0.0000000 -1.7835341 17 I -1.5588837 0.0000000 -0.0177350 0.0000000 -0.7631951 0.0000000 0.0683836 0.0000000 -1.0367924 18 I -1.5588837 0.0000000 0.0177350 0.0000000 -0.7631951 0.0000000 -0.0683836 0.0000000 -1.0367924 19 I -1.5588837 0.0000000 -0.0177350 0.0000000 -0.7631951 0.0000000 0.0683836 0.0000000 -1.0367924 20 I -1.5588837 0.0000000 0.0177350 0.0000000 -0.7631951 0.0000000 -0.0683836 0.0000000 -1.0367924 21 I -0.9961480 -0.2683040 -0.0194475 -0.3478926 -1.5616142 -0.0251501 0.0042975 0.0528182 -1.0301143 22 I -0.9961480 -0.2683040 0.0194475 -0.3478926 -1.5616142 0.0251501 -0.0042975 -0.0528182 -1.0301143 23 I -0.9961480 0.2683040 -0.0194475 0.3478926 -1.5616142 0.0251501 0.0042975 -0.0528182 -1.0301143 24 I -0.9961480 0.2683040 0.0194475 0.3478926 -1.5616142 -0.0251501 -0.0042975 0.0528182 -1.0301143 25 I -0.9961480 -0.2683040 -0.0194475 -0.3478926 -1.5616142 -0.0251501 0.0042975 0.0528182 -1.0301143 26 I -0.9961480 -0.2683040 0.0194475 -0.3478926 -1.5616142 0.0251501 -0.0042975 -0.0528182 -1.0301143 27 I -0.9961480 0.2683040 -0.0194475 0.3478926 -1.5616142 0.0251501 0.0042975 -0.0528182 -1.0301143 28 I -0.9961480 0.2683040 0.0194475 0.3478926 -1.5616142 -0.0251501 -0.0042975 0.0528182 -1.0301143 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 6 7 ] 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: 0.44, Number of G-points: 293, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 0.739 ( 0.000 0.000 0.000) 0.000 0.817 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.363 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.820 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.716 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.187 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 7.253 ( 0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.658 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 13.481 0.000 0.000) 13.481 0.327 ( 13.589 0.000 0.000) 13.589 0.544 ( 22.482 0.000 0.000) 22.482 0.603 ( -10.031 0.000 0.000) 10.031 0.611 ( -12.319 0.000 0.000) 12.319 0.986 ( -14.691 0.000 0.000) 14.691 1.012 ( 3.281 0.000 0.000) 3.281 1.080 ( -2.379 0.000 0.000) 2.379 1.171 ( 6.893 0.000 0.000) 6.893 1.191 ( 0.036 0.000 0.000) 0.036 1.195 ( -0.508 0.000 0.000) 0.508 1.254 ( -2.322 0.000 0.000) 2.322 1.274 ( 3.695 0.000 0.000) 3.695 1.333 ( 3.983 0.000 0.000) 3.983 1.365 ( -2.050 0.000 0.000) 2.050 1.384 ( -0.314 0.000 0.000) 0.314 1.540 ( 3.494 0.000 0.000) 3.494 1.551 ( 0.174 0.000 0.000) 0.174 1.566 ( 0.937 0.000 0.000) 0.937 1.577 ( 0.075 0.000 0.000) 0.075 1.602 ( -1.906 0.000 0.000) 1.906 1.634 ( -1.875 0.000 0.000) 1.875 1.637 ( -4.161 0.000 0.000) 4.161 1.638 ( -3.217 0.000 0.000) 3.217 1.681 ( 0.595 0.000 0.000) 0.595 1.695 ( 1.998 0.000 0.000) 1.998 1.710 ( -1.938 0.000 0.000) 1.938 1.777 ( -2.793 0.000 0.000) 2.793 1.803 ( 2.378 0.000 0.000) 2.378 1.840 ( 1.229 0.000 0.000) 1.229 1.870 ( -1.404 0.000 0.000) 1.404 1.876 ( -1.532 0.000 0.000) 1.532 1.896 ( 1.726 0.000 0.000) 1.726 1.918 ( -0.238 0.000 0.000) 0.238 1.956 ( 1.341 0.000 0.000) 1.341 1.983 ( -3.235 0.000 0.000) 3.235 2.104 ( 6.067 0.000 0.000) 6.067 2.185 ( 0.115 0.000 0.000) 0.115 2.266 ( 2.239 0.000 0.000) 2.239 2.314 ( -1.611 0.000 0.000) 1.611 2.332 ( -1.009 0.000 0.000) 1.009 2.333 ( -1.656 0.000 0.000) 1.656 2.571 ( 2.823 0.000 0.000) 2.823 2.633 ( -2.208 0.000 0.000) 2.208 3.655 ( 0.352 0.000 0.000) 0.352 3.661 ( -0.174 0.000 0.000) 0.174 3.740 ( 0.389 0.000 0.000) 0.389 3.751 ( -0.435 0.000 0.000) 0.435 4.116 ( 0.136 0.000 0.000) 0.136 4.124 ( -0.405 0.000 0.000) 0.405 4.474 ( 0.294 0.000 0.000) 0.294 4.475 ( 0.163 0.000 0.000) 0.163 4.584 ( 0.961 0.000 0.000) 0.961 4.600 ( -0.337 0.000 0.000) 0.337 4.649 ( 0.411 0.000 0.000) 0.411 4.659 ( -0.393 0.000 0.000) 0.393 4.808 ( -0.003 0.000 0.000) 0.003 4.853 ( -3.570 0.000 0.000) 3.570 4.897 ( -0.239 0.000 0.000) 0.239 4.897 ( 0.179 0.000 0.000) 0.179 5.013 ( 6.371 0.000 0.000) 6.371 5.113 ( -0.453 0.000 0.000) 0.453 5.124 ( 0.464 0.000 0.000) 0.464 5.266 ( -12.926 0.000 0.000) 12.926 5.282 ( 4.558 0.000 0.000) 4.558 5.351 ( -1.488 0.000 0.000) 1.488 5.524 ( 3.464 0.000 0.000) 3.464 5.626 ( -2.801 0.000 0.000) 2.801 5.662 ( 0.967 0.000 0.000) 0.967 5.742 ( -7.599 0.000 0.000) 7.599 6.080 ( -0.011 0.000 0.000) 0.011 6.119 ( 4.226 0.000 0.000) 4.226 6.172 ( -5.800 0.000 0.000) 5.800 6.175 ( -1.182 0.000 0.000) 1.182 6.846 ( 13.165 0.000 0.000) 13.165 6.877 ( 21.740 0.000 0.000) 21.740 7.117 ( 0.791 0.000 0.000) 0.791 7.145 ( -10.750 0.000 0.000) 10.750 7.306 ( 0.860 0.000 0.000) 0.860 7.436 ( -8.528 0.000 0.000) 8.528 7.597 ( 1.750 0.000 0.000) 1.750 7.644 ( -1.399 0.000 0.000) 1.399 8.143 ( 0.970 0.000 0.000) 0.970 8.217 ( -4.414 0.000 0.000) 4.414 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 13.588 0.000) 13.588 0.269 ( 0.000 13.659 0.000) 13.659 0.452 ( 0.000 22.027 0.000) 22.027 0.774 ( 0.000 3.076 0.000) 3.076 0.839 ( 0.000 2.338 0.000) 2.338 0.983 ( 0.000 1.837 0.000) 1.837 1.030 ( 0.000 1.463 0.000) 1.463 1.146 ( 0.000 3.258 0.000) 3.258 1.154 ( 0.000 -4.723 0.000) 4.723 1.159 ( 0.000 1.313 0.000) 1.313 1.209 ( 0.000 -2.665 0.000) 2.665 1.222 ( 0.000 -3.330 0.000) 3.330 1.272 ( 0.000 3.246 0.000) 3.246 1.288 ( 0.000 -2.823 0.000) 2.823 1.366 ( 0.000 2.915 0.000) 2.915 1.410 ( 0.000 2.154 0.000) 2.154 1.532 ( 0.000 -1.435 0.000) 1.435 1.546 ( 0.000 2.253 0.000) 2.253 1.562 ( 0.000 5.158 0.000) 5.158 1.585 ( 0.000 -3.479 0.000) 3.479 1.609 ( 0.000 -1.562 0.000) 1.562 1.614 ( 0.000 2.798 0.000) 2.798 1.642 ( 0.000 -0.443 0.000) 0.443 1.724 ( 0.000 2.101 0.000) 2.101 1.745 ( 0.000 2.122 0.000) 2.122 1.752 ( 0.000 -3.417 0.000) 3.417 1.759 ( 0.000 0.954 0.000) 0.954 1.782 ( 0.000 1.494 0.000) 1.494 1.792 ( 0.000 2.405 0.000) 2.405 1.827 ( 0.000 -1.347 0.000) 1.347 1.895 ( 0.000 4.103 0.000) 4.103 1.905 ( 0.000 0.324 0.000) 0.324 1.905 ( 0.000 1.669 0.000) 1.669 1.932 ( 0.000 0.810 0.000) 0.810 1.933 ( 0.000 1.367 0.000) 1.367 1.992 ( 0.000 -0.515 0.000) 0.515 2.063 ( 0.000 -2.763 0.000) 2.763 2.137 ( 0.000 1.496 0.000) 1.496 2.236 ( 0.000 0.935 0.000) 0.935 2.273 ( 0.000 -4.691 0.000) 4.691 2.367 ( 0.000 1.016 0.000) 1.016 2.371 ( 0.000 0.484 0.000) 0.484 2.518 ( 0.000 -1.246 0.000) 1.246 2.635 ( 0.000 -2.456 0.000) 2.456 3.646 ( 0.000 -0.239 0.000) 0.239 3.667 ( 0.000 0.386 0.000) 0.386 3.723 ( 0.000 -1.250 0.000) 1.250 3.746 ( 0.000 -1.018 0.000) 1.018 4.182 ( 0.000 5.966 0.000) 5.966 4.433 ( 0.000 -0.243 0.000) 0.243 4.474 ( 0.000 0.410 0.000) 0.410 4.475 ( 0.000 0.203 0.000) 0.203 4.587 ( 0.000 1.583 0.000) 1.583 4.641 ( 0.000 -0.249 0.000) 0.249 4.659 ( 0.000 -0.035 0.000) 0.035 4.759 ( 0.000 -2.462 0.000) 2.462 4.782 ( 0.000 -3.288 0.000) 3.288 4.789 ( 0.000 -5.245 0.000) 5.245 4.892 ( 0.000 0.488 0.000) 0.488 5.051 ( 0.000 10.354 0.000) 10.354 5.056 ( 0.000 -1.643 0.000) 1.643 5.091 ( 0.000 10.354 0.000) 10.354 5.175 ( 0.000 5.012 0.000) 5.012 5.218 ( 0.000 4.089 0.000) 4.089 5.382 ( 0.000 1.354 0.000) 1.354 5.447 ( 0.000 -0.551 0.000) 0.551 5.653 ( 0.000 0.105 0.000) 0.105 5.685 ( 0.000 3.800 0.000) 3.800 5.698 ( 0.000 -1.849 0.000) 1.849 5.861 ( 0.000 1.351 0.000) 1.351 5.983 ( 0.000 -3.933 0.000) 3.933 5.999 ( 0.000 2.823 0.000) 2.823 6.091 ( 0.000 -6.614 0.000) 6.614 6.309 ( 0.000 0.817 0.000) 0.817 6.312 ( 0.000 5.526 0.000) 5.526 6.400 ( 0.000 -1.550 0.000) 1.550 7.132 ( 0.000 -12.622 0.000) 12.622 7.158 ( 0.000 -10.798 0.000) 10.798 7.190 ( 0.000 -10.865 0.000) 10.865 7.501 ( 0.000 -10.538 0.000) 10.538 7.691 ( 0.000 3.834 0.000) 3.834 7.760 ( 0.000 -1.906 0.000) 1.906 7.968 ( 0.000 -2.177 0.000) 2.177 8.234 ( 0.000 -4.381 0.000) 4.381 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.398 ( 10.302 7.031 0.000) 12.473 0.407 ( 10.121 8.562 0.000) 13.257 0.641 ( -9.545 3.475 0.000) 10.158 0.657 ( -10.805 4.627 0.000) 11.754 0.701 ( 15.997 13.193 0.000) 20.735 1.020 ( -3.954 2.885 0.000) 4.895 1.073 ( -3.919 2.643 0.000) 4.727 1.107 ( -1.489 -2.943 0.000) 3.298 1.142 ( -1.848 -0.453 0.000) 1.903 1.146 ( -0.001 2.141 0.000) 2.141 1.179 ( 4.770 -1.134 0.000) 4.903 1.243 ( -1.017 -4.837 0.000) 4.943 1.283 ( 1.763 1.040 0.000) 2.047 1.324 ( 2.093 -1.084 0.000) 2.357 1.343 ( 0.056 0.559 0.000) 0.562 1.393 ( -1.644 -0.527 0.000) 1.726 1.532 ( 0.215 -0.291 0.000) 0.362 1.536 ( 0.142 1.660 0.000) 1.666 1.566 ( 0.206 -1.076 0.000) 1.096 1.593 ( -0.993 0.917 0.000) 1.351 1.619 ( -0.487 0.830 0.000) 0.962 1.623 ( 1.245 2.286 0.000) 2.603 1.646 ( -4.068 2.760 0.000) 4.915 1.672 ( 3.942 1.256 0.000) 4.137 1.678 ( -3.367 1.058 0.000) 3.529 1.744 ( -1.455 0.809 0.000) 1.665 1.762 ( 0.074 3.560 0.000) 3.561 1.777 ( -1.189 0.673 0.000) 1.367 1.805 ( 2.390 0.420 0.000) 2.427 1.837 ( 1.523 -0.279 0.000) 1.548 1.885 ( -2.336 0.859 0.000) 2.489 1.887 ( -1.532 0.369 0.000) 1.576 1.913 ( 1.248 2.622 0.000) 2.904 1.934 ( -0.413 1.736 0.000) 1.784 1.965 ( 1.939 0.990 0.000) 2.177 2.014 ( -3.047 2.291 0.000) 3.813 2.085 ( 5.374 -1.845 0.000) 5.682 2.145 ( 0.403 -3.578 0.000) 3.601 2.263 ( 0.508 -0.384 0.000) 0.637 2.266 ( -0.467 -4.045 0.000) 4.072 2.338 ( -1.184 0.868 0.000) 1.468 2.349 ( -1.240 1.368 0.000) 1.847 2.558 ( 2.658 -1.318 0.000) 2.967 2.613 ( -1.848 -2.003 0.000) 2.725 3.650 ( 0.361 -0.292 0.000) 0.464 3.661 ( -0.453 0.017 0.000) 0.453 3.728 ( 0.446 -1.186 0.000) 1.267 3.740 ( -0.464 -1.062 0.000) 1.159 4.200 ( 1.805 7.085 0.000) 7.311 4.288 ( -6.791 8.918 0.000) 11.209 4.480 ( 0.311 0.338 0.000) 0.459 4.482 ( 0.107 0.303 0.000) 0.321 4.601 ( 1.157 1.770 0.000) 2.115 4.643 ( -2.641 3.746 0.000) 4.583 4.646 ( 0.416 -0.214 0.000) 0.467 4.659 ( -1.216 0.470 0.000) 1.304 4.762 ( 0.458 -3.466 0.000) 3.496 4.811 ( -3.605 -3.239 0.000) 4.846 4.853 ( 3.094 -3.229 0.000) 4.472 4.897 ( -1.066 0.855 0.000) 1.366 5.122 ( 3.627 9.275 0.000) 9.959 5.177 ( 0.283 4.945 0.000) 4.953 5.187 ( -1.192 4.947 0.000) 5.089 5.260 ( -0.518 3.026 0.000) 3.070 5.371 ( -1.008 1.689 0.000) 1.967 5.373 ( -7.225 5.355 0.000) 8.993 5.543 ( 3.863 2.017 0.000) 4.358 5.655 ( -2.784 2.871 0.000) 3.999 5.662 ( 1.009 0.247 0.000) 1.039 5.752 ( -8.116 1.228 0.000) 8.208 6.050 ( 6.637 -5.704 0.000) 8.751 6.074 ( 3.040 -0.767 0.000) 3.135 6.164 ( -3.541 -0.591 0.000) 3.590 6.210 ( -6.859 4.071 0.000) 7.976 6.573 ( 22.902 -13.004 0.000) 26.336 6.808 ( 18.052 -7.395 0.000) 19.508 6.997 ( -11.537 -13.027 0.000) 17.401 7.102 ( -3.935 -11.252 0.000) 11.920 7.219 ( 1.775 -9.891 0.000) 10.049 7.355 ( -10.792 -10.662 0.000) 15.170 7.667 ( 1.314 7.112 0.000) 7.233 7.691 ( -0.216 5.174 0.000) 5.179 8.084 ( 3.479 -4.642 0.000) 5.801 8.176 ( -4.329 -3.890 0.000) 5.820 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 13.428 0.000) 13.428 0.533 ( 0.000 13.174 0.000) 13.174 0.839 ( 0.000 16.192 0.000) 16.192 0.842 ( 0.000 3.465 0.000) 3.465 0.909 ( 0.000 4.593 0.000) 4.593 0.992 ( 0.000 -1.489 0.000) 1.489 0.997 ( 0.000 -7.633 0.000) 7.633 1.040 ( 0.000 -10.907 0.000) 10.907 1.075 ( 0.000 -0.561 0.000) 0.561 1.184 ( 0.000 0.195 0.000) 0.195 1.194 ( 0.000 1.069 0.000) 1.069 1.199 ( 0.000 0.798 0.000) 0.798 1.303 ( 0.000 0.095 0.000) 0.095 1.329 ( 0.000 3.653 0.000) 3.653 1.402 ( 0.000 0.650 0.000) 0.650 1.406 ( 0.000 -3.032 0.000) 3.032 1.532 ( 0.000 1.456 0.000) 1.456 1.591 ( 0.000 3.987 0.000) 3.987 1.596 ( 0.000 -0.210 0.000) 0.210 1.603 ( 0.000 2.631 0.000) 2.631 1.625 ( 0.000 0.307 0.000) 0.307 1.666 ( 0.000 2.312 0.000) 2.312 1.684 ( 0.000 4.068 0.000) 4.068 1.710 ( 0.000 0.020 0.000) 0.020 1.766 ( 0.000 2.911 0.000) 2.911 1.768 ( 0.000 0.034 0.000) 0.034 1.784 ( 0.000 -3.246 0.000) 3.246 1.796 ( 0.000 2.534 0.000) 2.534 1.804 ( 0.000 1.187 0.000) 1.187 1.843 ( 0.000 2.360 0.000) 2.360 1.899 ( 0.000 -0.950 0.000) 0.950 1.901 ( 0.000 -2.593 0.000) 2.593 1.947 ( 0.000 0.556 0.000) 0.556 1.955 ( 0.000 1.404 0.000) 1.404 1.968 ( 0.000 2.697 0.000) 2.697 1.996 ( 0.000 0.491 0.000) 0.491 2.004 ( 0.000 -1.713 0.000) 1.713 2.157 ( 0.000 -6.969 0.000) 6.969 2.178 ( 0.000 2.648 0.000) 2.648 2.261 ( 0.000 0.449 0.000) 0.449 2.385 ( 0.000 1.436 0.000) 1.436 2.403 ( 0.000 3.019 0.000) 3.019 2.484 ( 0.000 -2.207 0.000) 2.207 2.568 ( 0.000 -4.151 0.000) 4.151 3.646 ( 0.000 0.360 0.000) 0.360 3.678 ( 0.000 0.776 0.000) 0.776 3.692 ( 0.000 -1.692 0.000) 1.692 3.722 ( 0.000 -1.319 0.000) 1.319 4.313 ( 0.000 6.660 0.000) 6.660 4.436 ( 0.000 0.726 0.000) 0.726 4.471 ( 0.000 -1.055 0.000) 1.055 4.474 ( 0.000 -0.393 0.000) 0.393 4.623 ( 0.000 1.769 0.000) 1.769 4.638 ( 0.000 0.083 0.000) 0.083 4.661 ( 0.000 0.398 0.000) 0.398 4.710 ( 0.000 -2.806 0.000) 2.806 4.713 ( 0.000 -2.190 0.000) 2.190 4.714 ( 0.000 -3.106 0.000) 3.106 4.911 ( 0.000 1.603 0.000) 1.603 5.011 ( 0.000 -2.783 0.000) 2.783 5.282 ( 0.000 9.013 0.000) 9.013 5.286 ( 0.000 5.457 0.000) 5.457 5.333 ( 0.000 11.742 0.000) 11.742 5.337 ( 0.000 10.233 0.000) 10.233 5.416 ( 0.000 4.700 0.000) 4.700 5.428 ( 0.000 -1.433 0.000) 1.433 5.646 ( 0.000 -3.400 0.000) 3.400 5.666 ( 0.000 1.610 0.000) 1.610 5.811 ( 0.000 8.726 0.000) 8.726 5.878 ( 0.000 -6.574 0.000) 6.574 5.898 ( 0.000 2.348 0.000) 2.348 5.982 ( 0.000 -4.077 0.000) 4.077 6.103 ( 0.000 8.518 0.000) 8.518 6.223 ( 0.000 -16.222 0.000) 16.222 6.288 ( 0.000 -4.699 0.000) 4.699 6.486 ( 0.000 12.546 0.000) 12.546 6.780 ( 0.000 -21.711 0.000) 21.711 6.946 ( 0.000 -8.552 0.000) 8.552 6.949 ( 0.000 -10.868 0.000) 10.868 7.193 ( 0.000 -19.425 0.000) 19.425 7.767 ( 0.000 2.354 0.000) 2.354 7.807 ( 0.000 7.477 0.000) 7.477 7.909 ( 0.000 -3.647 0.000) 3.647 8.118 ( 0.000 -7.116 0.000) 7.116 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.573 ( 4.515 10.096 0.000) 11.060 0.609 ( 6.263 11.342 0.000) 12.956 0.727 ( -7.628 5.184 0.000) 9.223 0.781 ( -7.855 7.643 0.000) 10.960 0.941 ( 3.484 0.965 0.000) 3.615 0.963 ( -1.697 -6.011 0.000) 6.246 0.996 ( 3.353 1.635 0.000) 3.731 1.055 ( 1.085 -9.443 0.000) 9.505 1.115 ( 0.929 -4.536 0.000) 4.630 1.178 ( -0.545 5.393 0.000) 5.420 1.226 ( 1.774 2.451 0.000) 3.026 1.238 ( -3.188 5.312 0.000) 6.195 1.304 ( -0.298 1.583 0.000) 1.611 1.316 ( 2.674 -0.623 0.000) 2.745 1.348 ( -2.680 -0.551 0.000) 2.736 1.365 ( -1.180 -1.392 0.000) 1.824 1.560 ( 0.343 -0.143 0.000) 0.372 1.573 ( 1.025 2.267 0.000) 2.488 1.589 ( -1.055 2.123 0.000) 2.371 1.600 ( -1.437 0.390 0.000) 1.489 1.632 ( 1.464 1.123 0.000) 1.845 1.655 ( -1.376 2.309 0.000) 2.688 1.701 ( -0.417 2.330 0.000) 2.367 1.711 ( 0.178 1.761 0.000) 1.770 1.735 ( -0.377 4.762 0.000) 4.777 1.760 ( -1.244 0.056 0.000) 1.245 1.786 ( 0.618 0.944 0.000) 1.128 1.814 ( -1.274 1.801 0.000) 2.206 1.825 ( 2.213 -0.886 0.000) 2.384 1.833 ( 3.026 2.550 0.000) 3.958 1.879 ( -1.537 -0.938 0.000) 1.801 1.901 ( -1.049 -0.081 0.000) 1.052 1.963 ( 0.698 0.714 0.000) 0.998 1.967 ( 0.009 2.030 0.000) 2.030 2.002 ( 1.884 2.297 0.000) 2.970 2.019 ( 0.752 -2.731 0.000) 2.832 2.036 ( 3.117 -2.816 0.000) 4.201 2.109 ( -4.131 1.910 0.000) 4.551 2.168 ( 1.602 -5.471 0.000) 5.700 2.237 ( -3.069 -2.437 0.000) 3.919 2.380 ( 0.469 3.337 0.000) 3.370 2.396 ( -0.613 3.439 0.000) 3.493 2.519 ( 2.092 -2.724 0.000) 3.434 2.557 ( -1.094 -3.652 0.000) 3.813 3.650 ( 0.411 0.386 0.000) 0.564 3.666 ( -0.845 0.581 0.000) 1.025 3.698 ( 0.525 -1.699 0.000) 1.778 3.713 ( -0.644 -1.523 0.000) 1.653 4.338 ( 2.054 6.230 0.000) 6.560 4.397 ( -2.735 3.438 0.000) 4.393 4.475 ( 0.225 -1.020 0.000) 1.044 4.477 ( 0.049 -0.788 0.000) 0.790 4.639 ( 1.103 0.664 0.000) 1.287 4.653 ( 1.555 1.772 0.000) 2.357 4.656 ( -0.475 0.260 0.000) 0.541 4.697 ( -1.424 -0.719 0.000) 1.595 4.704 ( 1.315 -1.798 0.000) 2.227 4.789 ( 4.626 -3.125 0.000) 5.582 4.798 ( -7.223 2.743 0.000) 7.726 4.901 ( -4.869 -0.912 0.000) 4.954 5.283 ( 0.031 5.610 0.000) 5.610 5.289 ( -0.186 5.446 0.000) 5.449 5.346 ( 0.995 9.122 0.000) 9.177 5.355 ( 0.645 3.956 0.000) 4.009 5.417 ( 0.445 6.373 0.000) 6.389 5.478 ( -3.621 6.557 0.000) 7.490 5.593 ( 4.162 2.201 0.000) 4.709 5.687 ( 1.405 2.961 0.000) 3.278 5.727 ( -4.685 4.044 0.000) 6.189 5.785 ( -7.711 1.142 0.000) 7.795 5.936 ( 7.604 -5.705 0.000) 9.506 6.064 ( 1.392 -0.953 0.000) 1.687 6.147 ( 2.002 -0.887 0.000) 2.190 6.334 ( -6.972 6.668 0.000) 9.647 6.420 ( 14.646 -1.161 0.000) 14.692 6.539 ( 12.651 -17.506 0.000) 21.598 6.771 ( -2.594 -18.851 0.000) 19.029 6.792 ( -11.064 -6.220 0.000) 12.693 6.955 ( 0.081 -14.650 0.000) 14.650 7.050 ( -9.024 -18.743 0.000) 20.802 7.796 ( 2.638 5.677 0.000) 6.260 7.821 ( 0.569 7.172 0.000) 7.194 7.991 ( 4.268 -4.748 0.000) 6.384 8.079 ( -3.219 -5.726 0.000) 6.569 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 -11.797 0.000) 11.797 0.780 ( 0.000 11.797 0.000) 11.797 0.783 ( 0.000 -11.779 0.000) 11.779 0.783 ( 0.000 11.779 0.000) 11.779 0.939 ( 0.000 -2.852 0.000) 2.852 0.939 ( 0.000 2.852 0.000) 2.852 1.001 ( 0.000 -3.614 0.000) 3.614 1.001 ( 0.000 3.614 0.000) 3.614 1.132 ( 0.000 -7.694 0.000) 7.694 1.132 ( 0.000 7.694 0.000) 7.694 1.198 ( 0.000 -0.573 0.000) 0.573 1.198 ( 0.000 0.573 0.000) 0.573 1.333 ( 0.000 -3.257 0.000) 3.257 1.333 ( 0.000 3.257 0.000) 3.257 1.389 ( 0.000 -1.998 0.000) 1.998 1.389 ( 0.000 1.998 0.000) 1.998 1.569 ( 0.000 -2.077 0.000) 2.077 1.569 ( 0.000 2.077 0.000) 2.077 1.626 ( 0.000 -0.144 0.000) 0.144 1.626 ( 0.000 0.144 0.000) 0.144 1.696 ( 0.000 -5.528 0.000) 5.528 1.696 ( 0.000 5.528 0.000) 5.528 1.706 ( 0.000 -1.261 0.000) 1.261 1.706 ( 0.000 1.261 0.000) 1.261 1.745 ( 0.000 -2.190 0.000) 2.190 1.745 ( 0.000 2.190 0.000) 2.190 1.821 ( 0.000 -1.008 0.000) 1.008 1.821 ( 0.000 1.008 0.000) 1.008 1.838 ( 0.000 -2.601 0.000) 2.601 1.838 ( 0.000 2.601 0.000) 2.601 1.877 ( 0.000 -1.106 0.000) 1.106 1.877 ( 0.000 1.106 0.000) 1.106 1.979 ( 0.000 -0.273 0.000) 0.273 1.979 ( 0.000 0.273 0.000) 0.273 1.994 ( 0.000 -0.279 0.000) 0.279 1.994 ( 0.000 0.279 0.000) 0.279 2.020 ( 0.000 -5.379 0.000) 5.379 2.020 ( 0.000 5.379 0.000) 5.379 2.234 ( 0.000 -2.699 0.000) 2.699 2.234 ( 0.000 2.699 0.000) 2.699 2.432 ( 0.000 -2.907 0.000) 2.907 2.432 ( 0.000 2.907 0.000) 2.907 2.481 ( 0.000 -4.531 0.000) 4.531 2.481 ( 0.000 4.531 0.000) 4.531 3.662 ( 0.000 -1.245 0.000) 1.245 3.662 ( 0.000 1.245 0.000) 1.245 3.697 ( 0.000 -1.138 0.000) 1.138 3.697 ( 0.000 1.138 0.000) 1.138 4.422 ( 0.000 -4.084 0.000) 4.084 4.422 ( 0.000 4.084 0.000) 4.084 4.458 ( 0.000 -1.188 0.000) 1.188 4.458 ( 0.000 1.188 0.000) 1.188 4.644 ( 0.000 -0.022 0.000) 0.022 4.644 ( 0.000 0.022 0.000) 0.022 4.678 ( 0.000 -1.318 0.000) 1.318 4.678 ( 0.000 1.318 0.000) 1.318 4.679 ( 0.000 -0.064 0.000) 0.064 4.679 ( 0.000 0.064 0.000) 0.064 4.955 ( 0.000 -2.710 0.000) 2.710 4.955 ( 0.000 2.710 0.000) 2.710 5.365 ( 0.000 -2.344 0.000) 2.344 5.365 ( 0.000 2.344 0.000) 2.344 5.384 ( 0.000 -3.344 0.000) 3.344 5.384 ( 0.000 3.344 0.000) 3.344 5.549 ( 0.000 -7.660 0.000) 7.660 5.549 ( 0.000 7.660 0.000) 7.660 5.731 ( 0.000 -18.866 0.000) 18.866 5.731 ( 0.000 18.866 0.000) 18.866 5.740 ( 0.000 -6.383 0.000) 6.383 5.740 ( 0.000 6.383 0.000) 6.383 5.961 ( 0.000 -5.225 0.000) 5.225 5.961 ( 0.000 5.225 0.000) 5.225 6.094 ( 0.000 -13.120 0.000) 13.120 6.094 ( 0.000 13.120 0.000) 13.120 6.365 ( 0.000 -18.416 0.000) 18.416 6.365 ( 0.000 18.416 0.000) 18.416 6.802 ( 0.000 -19.074 0.000) 19.074 6.802 ( 0.000 19.074 0.000) 19.074 6.851 ( 0.000 -0.833 0.000) 0.833 6.851 ( 0.000 0.833 0.000) 0.833 7.833 ( 0.000 -3.914 0.000) 3.914 7.833 ( 0.000 3.914 0.000) 3.914 7.965 ( 0.000 -8.234 0.000) 8.234 7.965 ( 0.000 8.234 0.000) 8.234 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.613 -10.184 0.000) 10.202 0.775 ( 0.613 10.184 0.000) 10.202 0.821 ( 0.879 -3.514 0.000) 3.622 0.821 ( 0.879 3.514 0.000) 3.622 0.859 ( -2.013 -2.469 0.000) 3.186 0.859 ( -2.013 2.469 0.000) 3.186 0.941 ( -4.465 -8.215 0.000) 9.350 0.941 ( -4.465 8.215 0.000) 9.350 1.193 ( 4.682 -5.965 0.000) 7.583 1.193 ( 4.682 5.965 0.000) 7.583 1.277 ( 3.964 -3.474 0.000) 5.271 1.277 ( 3.964 3.474 0.000) 5.271 1.317 ( -4.845 -2.465 0.000) 5.436 1.317 ( -4.845 2.465 0.000) 5.436 1.340 ( -0.559 -1.437 0.000) 1.542 1.340 ( -0.559 1.437 0.000) 1.542 1.567 ( 0.898 -1.011 0.000) 1.352 1.567 ( 0.898 1.011 0.000) 1.352 1.604 ( -1.544 -0.407 0.000) 1.597 1.604 ( -1.544 0.407 0.000) 1.597 1.698 ( -0.151 -3.438 0.000) 3.441 1.698 ( -0.151 3.438 0.000) 3.441 1.707 ( -0.819 -1.959 0.000) 2.123 1.707 ( -0.819 1.959 0.000) 2.123 1.777 ( 2.303 -2.250 0.000) 3.220 1.777 ( 2.303 2.250 0.000) 3.220 1.821 ( -0.892 -2.898 0.000) 3.033 1.821 ( -0.892 2.898 0.000) 3.033 1.853 ( 1.020 -3.676 0.000) 3.815 1.853 ( 1.020 3.676 0.000) 3.815 1.863 ( -0.088 -1.293 0.000) 1.296 1.863 ( -0.088 1.293 0.000) 1.296 1.977 ( 0.199 -1.542 0.000) 1.554 1.977 ( 0.199 1.542 0.000) 1.554 1.988 ( -0.522 -0.562 0.000) 0.767 1.988 ( -0.522 0.562 0.000) 0.767 2.070 ( 3.800 -4.120 0.000) 5.604 2.070 ( 3.800 4.120 0.000) 5.604 2.174 ( -4.499 -3.717 0.000) 5.836 2.174 ( -4.499 3.717 0.000) 5.836 2.453 ( 1.308 -3.780 0.000) 3.999 2.453 ( 1.308 3.780 0.000) 3.999 2.476 ( -0.543 -4.397 0.000) 4.430 2.476 ( -0.543 4.397 0.000) 4.430 3.667 ( 0.496 -1.333 0.000) 1.422 3.667 ( 0.496 1.333 0.000) 1.422 3.685 ( -0.878 -1.293 0.000) 1.563 3.685 ( -0.878 1.293 0.000) 1.563 4.433 ( 0.787 -3.410 0.000) 3.500 4.433 ( 0.787 3.410 0.000) 3.500 4.450 ( -0.604 -2.042 0.000) 2.130 4.450 ( -0.604 2.042 0.000) 2.130 4.651 ( 0.734 -0.994 0.000) 1.236 4.651 ( 0.734 0.994 0.000) 1.236 4.670 ( -0.672 -1.208 0.000) 1.383 4.670 ( -0.672 1.208 0.000) 1.383 4.729 ( 4.284 -2.956 0.000) 5.205 4.729 ( 4.284 2.956 0.000) 5.205 4.861 ( -6.463 -2.933 0.000) 7.097 4.861 ( -6.463 2.933 0.000) 7.097 5.364 ( -0.041 -2.353 0.000) 2.353 5.364 ( -0.041 2.353 0.000) 2.353 5.368 ( -0.543 -2.046 0.000) 2.116 5.368 ( -0.543 2.046 0.000) 2.116 5.592 ( 3.169 -2.914 0.000) 4.306 5.592 ( 3.169 2.914 0.000) 4.306 5.679 ( -3.876 -11.267 0.000) 11.915 5.679 ( -3.876 11.267 0.000) 11.915 5.806 ( 4.005 -7.991 0.000) 8.938 5.806 ( 4.005 7.991 0.000) 8.938 5.885 ( -3.314 -11.362 0.000) 11.836 5.885 ( -3.314 11.362 0.000) 11.836 6.267 ( 10.499 -10.869 0.000) 15.111 6.267 ( 10.499 10.869 0.000) 15.111 6.414 ( 1.300 -7.431 0.000) 7.544 6.414 ( 1.300 7.431 0.000) 7.544 6.690 ( -5.195 -15.492 0.000) 16.340 6.690 ( -5.195 15.492 0.000) 16.340 6.756 ( -6.962 -3.766 0.000) 7.916 6.756 ( -6.962 3.766 0.000) 7.916 7.897 ( 3.919 -4.863 0.000) 6.246 7.897 ( 3.919 4.863 0.000) 6.246 7.957 ( -1.134 -6.642 0.000) 6.739 7.957 ( -1.134 6.642 0.000) 6.739 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.000 0.000 13.448) 13.448 0.288 ( 0.000 0.000 13.717) 13.717 0.612 ( 0.000 0.000 28.790) 28.790 0.781 ( 0.000 0.000 3.850) 3.850 0.911 ( 0.000 0.000 7.497) 7.497 0.987 ( 0.000 0.000 2.579) 2.579 1.002 ( 0.000 0.000 -0.245) 0.245 1.083 ( 0.000 0.000 -1.939) 1.939 1.170 ( 0.000 0.000 -1.466) 1.466 1.195 ( 0.000 0.000 4.886) 4.886 1.206 ( 0.000 0.000 -2.511) 2.511 1.230 ( 0.000 0.000 0.116) 0.116 1.272 ( 0.000 0.000 0.862) 0.862 1.357 ( 0.000 0.000 -1.034) 1.034 1.361 ( 0.000 0.000 -1.763) 1.763 1.385 ( 0.000 0.000 4.846) 4.846 1.409 ( 0.000 0.000 -5.675) 5.675 1.444 ( 0.000 0.000 -4.822) 4.822 1.534 ( 0.000 0.000 -3.742) 3.742 1.600 ( 0.000 0.000 1.425) 1.425 1.618 ( 0.000 0.000 -3.999) 3.999 1.640 ( 0.000 0.000 -0.776) 0.776 1.657 ( 0.000 0.000 -0.293) 0.293 1.697 ( 0.000 0.000 -0.044) 0.044 1.698 ( 0.000 0.000 1.966) 1.966 1.700 ( 0.000 0.000 -3.990) 3.990 1.765 ( 0.000 0.000 1.631) 1.631 1.777 ( 0.000 0.000 2.278) 2.278 1.778 ( 0.000 0.000 -3.400) 3.400 1.813 ( 0.000 0.000 0.095) 0.095 1.839 ( 0.000 0.000 0.547) 0.547 1.903 ( 0.000 0.000 2.186) 2.186 1.958 ( 0.000 0.000 3.585) 3.585 1.961 ( 0.000 0.000 2.425) 2.425 1.986 ( 0.000 0.000 4.567) 4.567 2.021 ( 0.000 0.000 1.806) 1.806 2.096 ( 0.000 0.000 0.811) 0.811 2.111 ( 0.000 0.000 -0.876) 0.876 2.237 ( 0.000 0.000 0.183) 0.183 2.279 ( 0.000 0.000 -6.776) 6.776 2.310 ( 0.000 0.000 -1.823) 1.823 2.336 ( 0.000 0.000 -2.605) 2.605 2.478 ( 0.000 0.000 -4.469) 4.469 2.607 ( 0.000 0.000 -4.778) 4.778 3.687 ( 0.000 0.000 2.720) 2.720 3.694 ( 0.000 0.000 2.494) 2.494 3.741 ( 0.000 0.000 0.742) 0.742 3.765 ( 0.000 0.000 0.662) 0.662 4.126 ( 0.000 0.000 1.265) 1.265 4.169 ( 0.000 0.000 3.314) 3.314 4.456 ( 0.000 0.000 -1.242) 1.242 4.464 ( 0.000 0.000 -0.687) 0.687 4.567 ( 0.000 0.000 -0.311) 0.311 4.599 ( 0.000 0.000 -0.352) 0.352 4.620 ( 0.000 0.000 -1.847) 1.847 4.647 ( 0.000 0.000 -1.022) 1.022 4.842 ( 0.000 0.000 1.622) 1.622 4.853 ( 0.000 0.000 -3.167) 3.167 4.937 ( 0.000 0.000 2.786) 2.786 4.985 ( 0.000 0.000 4.179) 4.179 5.095 ( 0.000 0.000 8.215) 8.215 5.096 ( 0.000 0.000 1.513) 1.513 5.119 ( 0.000 0.000 -0.045) 0.045 5.133 ( 0.000 0.000 1.187) 1.187 5.464 ( 0.000 0.000 1.508) 1.508 5.536 ( 0.000 0.000 4.995) 4.995 5.551 ( 0.000 0.000 -4.957) 4.957 5.602 ( 0.000 0.000 -3.658) 3.658 5.787 ( 0.000 0.000 3.085) 3.085 5.811 ( 0.000 0.000 4.645) 4.645 5.964 ( 0.000 0.000 -5.528) 5.528 6.116 ( 0.000 0.000 -0.961) 0.961 6.169 ( 0.000 0.000 -1.867) 1.867 6.285 ( 0.000 0.000 1.770) 1.770 6.340 ( 0.000 0.000 -3.328) 3.328 6.692 ( 0.000 0.000 1.920) 1.920 7.164 ( 0.000 0.000 -9.789) 9.789 7.177 ( 0.000 0.000 -3.890) 3.890 7.233 ( 0.000 0.000 -3.920) 3.920 7.425 ( 0.000 0.000 -11.741) 11.741 7.603 ( 0.000 0.000 -1.236) 1.236 7.630 ( 0.000 0.000 2.943) 2.943 7.916 ( 0.000 0.000 4.879) 4.879 8.358 ( 0.000 0.000 -7.709) 7.709 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 10.071 0.000 8.635) 13.266 0.511 ( 11.861 0.000 10.052) 15.547 0.660 ( -8.862 0.000 5.138) 10.244 0.740 ( -6.179 0.000 10.984) 12.602 0.753 ( 9.310 0.000 18.959) 21.122 1.032 ( 2.661 0.000 1.734) 3.176 1.070 ( -11.339 0.000 8.352) 14.084 1.078 ( -0.961 0.000 -0.260) 0.996 1.140 ( 4.944 0.000 -1.367) 5.130 1.167 ( 0.334 0.000 -1.428) 1.466 1.193 ( -1.737 0.000 -0.954) 1.982 1.207 ( -0.751 0.000 -2.412) 2.526 1.333 ( 3.249 0.000 -0.099) 3.251 1.342 ( 0.406 0.000 3.158) 3.184 1.362 ( -0.726 0.000 -0.131) 0.738 1.377 ( -0.056 0.000 -0.481) 0.485 1.433 ( 2.559 0.000 -6.711) 7.182 1.472 ( 2.554 0.000 -5.158) 5.755 1.503 ( -2.669 0.000 -4.966) 5.637 1.550 ( -3.624 0.000 -2.842) 4.605 1.628 ( -0.924 0.000 0.090) 0.928 1.635 ( 0.299 0.000 -1.999) 2.021 1.640 ( 0.296 0.000 0.374) 0.477 1.665 ( -1.769 0.000 1.226) 2.153 1.674 ( -0.336 0.000 -0.412) 0.532 1.707 ( 0.614 0.000 1.750) 1.854 1.736 ( -1.867 0.000 1.643) 2.487 1.737 ( -2.987 0.000 -1.545) 3.363 1.792 ( 1.211 0.000 -2.160) 2.476 1.823 ( -1.239 0.000 -1.208) 1.730 1.834 ( 2.424 0.000 1.715) 2.970 1.899 ( -1.512 0.000 1.527) 2.149 1.974 ( 0.930 0.000 4.036) 4.141 1.987 ( -0.133 0.000 4.407) 4.409 2.003 ( 0.751 0.000 3.389) 3.471 2.011 ( -1.651 0.000 2.323) 2.850 2.102 ( 5.469 0.000 -0.132) 5.471 2.174 ( 0.243 0.000 -0.938) 0.969 2.260 ( 1.672 0.000 -0.482) 1.740 2.266 ( 0.027 0.000 -5.417) 5.417 2.296 ( -1.203 0.000 -1.450) 1.884 2.303 ( -2.430 0.000 -3.063) 3.910 2.514 ( 2.719 0.000 -4.837) 5.549 2.578 ( -2.377 0.000 -4.880) 5.428 3.686 ( 0.196 0.000 2.731) 2.738 3.692 ( -0.200 0.000 2.568) 2.576 3.747 ( 0.451 0.000 0.740) 0.867 3.759 ( -0.476 0.000 0.692) 0.840 4.130 ( 0.481 0.000 1.434) 1.512 4.151 ( -1.204 0.000 2.370) 2.658 4.464 ( 0.400 0.000 -1.011) 1.088 4.467 ( 0.109 0.000 -0.764) 0.772 4.579 ( 0.874 0.000 -0.435) 0.976 4.595 ( -0.413 0.000 -0.455) 0.614 4.623 ( 0.359 0.000 -1.803) 1.838 4.637 ( -0.732 0.000 -1.472) 1.644 4.832 ( -0.211 0.000 1.085) 1.105 4.851 ( -1.149 0.000 -1.339) 1.764 4.915 ( -0.222 0.000 2.674) 2.684 4.950 ( -3.075 0.000 3.290) 4.504 5.054 ( 5.470 0.000 3.702) 6.605 5.116 ( -0.449 0.000 0.161) 0.477 5.143 ( 1.613 0.000 1.965) 2.542 5.320 ( -12.528 0.000 4.963) 13.476 5.326 ( 8.557 0.000 4.565) 9.699 5.449 ( -1.836 0.000 3.935) 4.343 5.534 ( 0.584 0.000 -0.872) 1.049 5.610 ( -3.802 0.000 -1.625) 4.135 5.731 ( -1.984 0.000 7.011) 7.286 5.769 ( -5.046 0.000 2.487) 5.625 5.986 ( 5.406 0.000 -5.364) 7.615 6.079 ( 5.222 0.000 -3.701) 6.401 6.152 ( -1.615 0.000 -2.284) 2.797 6.182 ( -8.326 0.000 -0.354) 8.333 6.762 ( 22.040 0.000 -5.555) 22.729 6.843 ( 11.630 0.000 -0.091) 11.631 7.086 ( -4.375 0.000 -4.147) 6.028 7.113 ( -9.856 0.000 -2.914) 10.278 7.239 ( 0.855 0.000 -7.006) 7.058 7.318 ( -6.717 0.000 -7.680) 10.203 7.657 ( 4.567 0.000 4.316) 6.283 7.737 ( -0.155 0.000 2.075) 2.081 7.961 ( 6.679 0.000 -7.459) 10.012 8.182 ( -11.023 0.000 -6.542) 12.818 ======================= Grid point 24 (11/32) ======================= q-point: ( 0.00 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 9.202 9.927) 13.536 0.447 ( 0.000 11.209 9.940) 14.982 0.713 ( 0.000 10.344 22.369) 24.645 0.817 ( 0.000 2.990 4.029) 5.017 0.929 ( 0.000 1.890 7.057) 7.306 0.979 ( 0.000 0.059 0.722) 0.724 1.048 ( 0.000 3.084 0.618) 3.145 1.099 ( 0.000 0.973 -2.608) 2.784 1.162 ( 0.000 -2.744 0.778) 2.852 1.188 ( 0.000 -1.151 2.199) 2.483 1.198 ( 0.000 0.716 -1.530) 1.689 1.263 ( 0.000 0.030 2.444) 2.444 1.279 ( 0.000 -1.028 -0.009) 1.028 1.295 ( 0.000 1.101 1.976) 2.262 1.358 ( 0.000 -2.092 0.285) 2.111 1.398 ( 0.000 3.198 -1.885) 3.712 1.455 ( 0.000 1.524 -5.090) 5.314 1.471 ( 0.000 3.062 -4.943) 5.815 1.513 ( 0.000 -1.339 -2.518) 2.852 1.598 ( 0.000 -0.613 -3.230) 3.288 1.611 ( 0.000 1.320 0.225) 1.339 1.660 ( 0.000 1.843 2.299) 2.947 1.667 ( 0.000 0.551 1.233) 1.350 1.678 ( 0.000 -1.198 -3.046) 3.273 1.722 ( 0.000 1.867 -2.904) 3.453 1.722 ( 0.000 1.043 -1.648) 1.950 1.756 ( 0.000 0.121 0.694) 0.704 1.786 ( 0.000 -0.423 2.147) 2.188 1.806 ( 0.000 2.153 -1.704) 2.745 1.834 ( 0.000 3.896 1.717) 4.258 1.874 ( 0.000 1.623 1.332) 2.100 1.907 ( 0.000 0.590 1.081) 1.232 1.933 ( 0.000 -0.808 1.828) 1.998 1.975 ( 0.000 -0.950 2.945) 3.094 1.999 ( 0.000 1.902 3.225) 3.744 2.022 ( 0.000 -0.758 2.273) 2.396 2.084 ( 0.000 -1.403 1.835) 2.310 2.122 ( 0.000 1.470 -1.171) 1.880 2.231 ( 0.000 0.367 -0.451) 0.581 2.248 ( 0.000 -2.976 -2.714) 4.028 2.312 ( 0.000 0.287 -4.520) 4.529 2.339 ( 0.000 0.033 -2.965) 2.965 2.461 ( 0.000 -1.453 -4.644) 4.866 2.582 ( 0.000 -2.460 -4.775) 5.372 3.674 ( 0.000 -0.881 2.382) 2.540 3.695 ( 0.000 0.090 2.222) 2.224 3.729 ( 0.000 -1.210 0.796) 1.449 3.750 ( 0.000 -1.213 0.408) 1.280 4.192 ( 0.000 5.461 0.861) 5.528 4.327 ( 0.000 8.334 -4.919) 9.678 4.460 ( 0.000 0.312 -1.242) 1.281 4.470 ( 0.000 0.483 -0.547) 0.729 4.583 ( 0.000 1.476 -0.415) 1.533 4.610 ( 0.000 0.517 -2.154) 2.216 4.646 ( 0.000 -0.059 -1.017) 1.018 4.655 ( 0.000 3.684 -3.021) 4.764 4.787 ( 0.000 -4.749 -1.065) 4.867 4.797 ( 0.000 -3.674 1.108) 3.837 4.897 ( 0.000 -3.363 1.445) 3.660 4.955 ( 0.000 2.023 1.423) 2.473 5.072 ( 0.000 -1.897 1.006) 2.147 5.195 ( 0.000 6.280 1.739) 6.516 5.202 ( 0.000 5.397 0.152) 5.399 5.258 ( 0.000 11.373 7.597) 13.676 5.459 ( 0.000 -0.595 1.336) 1.463 5.476 ( 0.000 -1.270 3.511) 3.734 5.563 ( 0.000 1.089 -5.381) 5.490 5.695 ( 0.000 4.174 1.316) 4.377 5.806 ( 0.000 -0.669 3.413) 3.478 5.826 ( 0.000 3.819 1.530) 4.114 5.895 ( 0.000 -6.045 -6.711) 9.032 6.068 ( 0.000 -4.159 2.125) 4.670 6.082 ( 0.000 -5.453 -1.259) 5.597 6.297 ( 0.000 2.807 0.473) 2.847 6.397 ( 0.000 1.440 -0.931) 1.714 6.595 ( 0.000 -2.240 13.805) 13.985 6.935 ( 0.000 -15.843 -12.318) 20.068 7.154 ( 0.000 -8.582 -3.359) 9.216 7.226 ( 0.000 -7.811 0.249) 7.815 7.451 ( 0.000 -1.359 -5.570) 5.733 7.567 ( 0.000 0.426 -5.569) 5.586 7.723 ( 0.000 5.865 -9.941) 11.542 7.835 ( 0.000 -6.315 2.704) 6.870 8.235 ( 0.000 -9.142 -4.948) 10.395 ======================= Grid point 25 (12/32) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 8.336 5.670 7.775) 12.731 0.584 ( 8.217 6.096 10.754) 14.843 0.697 ( -8.561 3.326 5.153) 10.531 0.773 ( -8.151 3.235 8.994) 12.561 0.852 ( 10.923 9.379 15.099) 20.863 1.049 ( 2.032 -0.361 1.560) 2.588 1.089 ( -0.035 -0.638 -1.081) 1.255 1.116 ( -5.376 2.068 4.278) 7.175 1.134 ( 1.114 1.328 -0.362) 1.770 1.152 ( -3.655 0.478 1.832) 4.116 1.195 ( 1.901 1.787 0.385) 2.637 1.246 ( -0.713 2.209 -1.973) 3.047 1.265 ( -0.026 -5.193 0.714) 5.242 1.299 ( -1.802 -3.766 -1.604) 4.472 1.354 ( 3.249 -0.069 1.998) 3.815 1.407 ( -0.347 0.876 -0.323) 0.996 1.441 ( -0.466 1.725 -5.103) 5.407 1.475 ( -1.663 0.594 -4.211) 4.567 1.517 ( 2.572 2.979 -4.216) 5.768 1.587 ( -2.603 1.545 -3.218) 4.418 1.614 ( 1.397 -0.956 -1.985) 2.609 1.632 ( -0.745 0.493 0.373) 0.968 1.652 ( -1.327 1.897 1.322) 2.666 1.665 ( -1.779 -1.337 -2.160) 3.101 1.704 ( 0.996 3.084 1.417) 3.537 1.736 ( 1.319 1.734 -0.439) 2.223 1.753 ( -1.138 1.263 -0.502) 1.773 1.769 ( -1.789 2.796 2.079) 3.916 1.808 ( 0.986 1.393 -1.901) 2.555 1.829 ( 0.404 1.397 0.297) 1.485 1.860 ( -0.322 2.093 0.397) 2.154 1.900 ( -1.448 0.342 1.221) 1.925 1.958 ( 0.374 -1.130 3.112) 3.332 1.969 ( -0.942 -0.751 2.748) 3.001 2.016 ( 1.432 0.889 2.853) 3.313 2.047 ( -1.498 2.147 2.432) 3.573 2.091 ( 4.789 -1.153 0.686) 4.974 2.146 ( 0.504 -2.864 0.166) 2.913 2.241 ( 0.169 -1.641 -2.065) 2.644 2.259 ( -0.038 -1.857 -0.645) 1.966 2.286 ( -0.553 1.290 -4.348) 4.569 2.314 ( -1.703 0.534 -3.197) 3.662 2.499 ( 2.657 -1.410 -5.009) 5.843 2.557 ( -2.059 -2.022 -4.943) 5.724 3.676 ( 0.267 -0.792 2.249) 2.400 3.687 ( -0.569 -0.390 2.178) 2.285 3.735 ( 0.459 -1.183 0.733) 1.466 3.746 ( -0.397 -1.159 0.570) 1.351 4.205 ( 1.267 6.305 0.511) 6.451 4.259 ( -3.579 8.034 -1.248) 8.883 4.470 ( 0.401 0.431 -0.976) 1.139 4.473 ( 0.113 0.459 -0.743) 0.880 4.594 ( 0.769 1.330 -0.733) 1.702 4.609 ( -0.279 1.096 -1.703) 2.044 4.631 ( -0.511 0.353 -1.678) 1.789 4.639 ( -0.780 1.340 -1.000) 1.845 4.781 ( 0.332 -3.856 1.063) 4.013 4.806 ( -1.040 -3.342 -0.257) 3.510 4.884 ( 0.785 -4.055 2.530) 4.844 4.914 ( -1.389 -0.311 1.413) 2.006 5.120 ( 3.483 4.506 0.347) 5.706 5.181 ( -1.068 5.868 0.782) 6.015 5.209 ( 1.343 5.559 1.550) 5.925 5.338 ( -6.855 2.573 4.760) 8.734 5.386 ( 3.266 4.702 4.402) 7.222 5.458 ( -1.476 0.626 2.911) 3.323 5.551 ( 1.380 1.836 -0.959) 2.489 5.642 ( -2.949 2.705 -1.454) 4.257 5.736 ( -2.066 0.465 6.331) 6.676 5.779 ( -6.183 0.882 2.490) 6.724 5.973 ( 7.216 -0.917 -4.129) 8.364 6.042 ( 6.628 -2.879 -2.460) 7.634 6.139 ( -2.564 -1.599 -1.912) 3.576 6.198 ( -8.457 1.795 -1.884) 8.848 6.637 ( 16.112 -7.065 3.525) 17.943 6.787 ( 11.590 -6.006 -1.327) 13.121 6.923 ( -3.162 -14.001 -6.161) 15.620 7.064 ( -7.793 -8.101 -3.317) 11.720 7.215 ( 0.656 -7.279 -1.224) 7.410 7.316 ( -8.009 -3.046 -3.076) 9.104 7.640 ( 4.568 0.017 -1.284) 4.745 7.706 ( -1.372 0.239 -1.241) 1.865 7.940 ( 6.749 -2.059 -8.196) 10.815 8.121 ( -8.157 -5.220 -6.429) 11.624 ======================= Grid point 27 (13/32) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 11.376 6.155) 12.934 0.647 ( 0.000 9.585 8.868) 13.058 0.875 ( 0.000 2.574 3.463) 4.315 0.946 ( 0.000 6.814 7.906) 10.437 0.977 ( 0.000 1.072 4.180) 4.315 0.978 ( 0.000 -0.835 1.107) 1.387 1.038 ( 0.000 -0.372 4.989) 5.002 1.044 ( 0.000 -4.271 2.348) 4.873 1.165 ( 0.000 3.015 4.771) 5.644 1.183 ( 0.000 1.474 -0.224) 1.491 1.195 ( 0.000 -0.498 1.482) 1.563 1.241 ( 0.000 -4.360 -2.507) 5.029 1.255 ( 0.000 -0.125 3.181) 3.184 1.309 ( 0.000 0.240 -0.324) 0.403 1.374 ( 0.000 2.172 -1.963) 2.928 1.422 ( 0.000 -0.960 0.881) 1.303 1.498 ( 0.000 2.135 -4.004) 4.537 1.534 ( 0.000 3.712 -3.124) 4.852 1.551 ( 0.000 5.274 -5.528) 7.640 1.591 ( 0.000 -0.832 -2.563) 2.694 1.629 ( 0.000 -1.694 -2.397) 2.936 1.632 ( 0.000 0.570 -0.863) 1.034 1.693 ( 0.000 0.315 -3.132) 3.147 1.713 ( 0.000 1.826 1.704) 2.498 1.729 ( 0.000 0.461 -1.610) 1.675 1.754 ( 0.000 1.258 -0.253) 1.283 1.782 ( 0.000 2.627 0.930) 2.787 1.818 ( 0.000 3.163 3.426) 4.663 1.838 ( 0.000 0.976 0.192) 0.995 1.879 ( 0.000 -0.975 1.706) 1.965 1.911 ( 0.000 3.329 0.566) 3.376 1.916 ( 0.000 -1.024 1.517) 1.830 1.916 ( 0.000 -0.522 1.595) 1.678 1.967 ( 0.000 0.751 1.604) 1.771 1.982 ( 0.000 -1.518 0.362) 1.560 2.023 ( 0.000 0.326 1.725) 1.756 2.053 ( 0.000 -1.657 2.794) 3.248 2.157 ( 0.000 -6.078 0.092) 6.079 2.171 ( 0.000 3.211 -0.649) 3.276 2.251 ( 0.000 0.568 -0.984) 1.136 2.341 ( 0.000 0.733 -3.743) 3.815 2.342 ( 0.000 2.801 -5.332) 6.023 2.428 ( 0.000 -1.801 -4.716) 5.048 2.516 ( 0.000 -4.128 -4.741) 6.287 3.663 ( 0.000 -0.114 1.550) 1.554 3.695 ( 0.000 -0.650 0.800) 1.031 3.702 ( 0.000 -0.633 1.687) 1.802 3.726 ( 0.000 -1.105 0.414) 1.180 4.311 ( 0.000 6.036 -0.299) 6.044 4.421 ( 0.000 2.625 -1.453) 3.001 4.457 ( 0.000 -0.986 -1.272) 1.609 4.475 ( 0.000 -0.183 -0.167) 0.248 4.614 ( 0.000 1.450 -0.772) 1.643 4.619 ( 0.000 0.466 -1.616) 1.682 4.648 ( 0.000 0.361 -0.965) 1.030 4.692 ( 0.000 -0.788 -1.479) 1.676 4.715 ( 0.000 -2.422 0.089) 2.424 4.726 ( 0.000 -3.045 0.865) 3.166 4.894 ( 0.000 2.603 -1.966) 3.262 5.022 ( 0.000 -3.136 0.745) 3.224 5.063 ( 0.000 9.397 -7.205) 11.841 5.307 ( 0.000 5.070 -0.224) 5.075 5.318 ( 0.000 4.518 2.334) 5.086 5.440 ( 0.000 -1.353 0.994) 1.679 5.476 ( 0.000 8.180 2.853) 8.663 5.486 ( 0.000 2.483 4.537) 5.172 5.582 ( 0.000 0.013 -4.385) 4.385 5.690 ( 0.000 -9.865 -10.981) 14.761 5.788 ( 0.000 7.506 6.387) 9.855 5.879 ( 0.000 5.235 2.234) 5.692 5.912 ( 0.000 4.165 2.183) 4.703 5.995 ( 0.000 -3.316 0.137) 3.318 6.012 ( 0.000 -0.415 -0.216) 0.468 6.314 ( 0.000 -10.113 5.241) 11.391 6.388 ( 0.000 3.652 0.374) 3.671 6.599 ( 0.000 -17.167 -11.329) 20.568 6.614 ( 0.000 3.804 12.830) 13.382 6.926 ( 0.000 -9.817 -1.921) 10.003 7.031 ( 0.000 -9.660 3.334) 10.220 7.207 ( 0.000 -18.825 1.153) 18.860 7.688 ( 0.000 6.269 -7.085) 9.460 7.768 ( 0.000 1.562 -3.366) 3.711 7.777 ( 0.000 -0.156 -10.452) 10.453 8.062 ( 0.000 -8.394 -5.540) 10.057 ======================= Grid point 28 (14/32) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 4.191 8.753 5.808) 11.310 0.723 ( 5.286 7.941 8.663) 12.886 0.777 ( -6.864 4.668 4.697) 9.538 0.862 ( -6.216 5.554 6.642) 10.658 0.974 ( -0.140 -6.097 2.354) 6.538 0.981 ( -0.972 -4.720 1.846) 5.160 1.057 ( 3.346 -1.017 3.933) 5.263 1.083 ( 2.291 -0.975 5.098) 5.674 1.147 ( 0.127 -1.385 2.510) 2.870 1.215 ( 2.485 3.729 0.243) 4.488 1.223 ( -1.261 3.029 1.647) 3.671 1.252 ( 0.441 1.676 -2.706) 3.213 1.261 ( -1.979 2.090 2.451) 3.780 1.291 ( -1.663 2.175 -1.052) 2.933 1.351 ( 2.370 -0.370 1.947) 3.089 1.407 ( -2.147 -0.987 1.452) 2.774 1.500 ( 0.638 2.118 -4.689) 5.184 1.511 ( -0.932 3.515 -4.085) 5.469 1.572 ( -0.124 -0.039 -1.127) 1.135 1.595 ( 1.621 2.226 -4.935) 5.652 1.613 ( -2.183 -1.015 -1.676) 2.933 1.631 ( -0.567 0.964 -3.167) 3.358 1.663 ( 0.355 1.299 -1.592) 2.085 1.696 ( -1.646 1.084 -1.795) 2.666 1.752 ( 1.146 1.475 1.126) 2.181 1.772 ( -0.498 2.492 1.899) 3.173 1.784 ( 1.944 2.255 -0.060) 2.978 1.819 ( -0.721 2.133 1.373) 2.637 1.841 ( 1.237 2.154 1.303) 2.805 1.869 ( -0.370 1.391 1.544) 2.111 1.896 ( -0.564 0.948 0.927) 1.441 1.909 ( -0.224 -0.697 0.389) 0.829 1.936 ( 0.524 0.286 0.884) 1.066 1.964 ( -1.291 0.092 0.098) 1.298 2.030 ( 2.509 0.591 1.683) 3.078 2.047 ( 2.764 -2.889 1.384) 4.231 2.059 ( -0.111 -2.146 1.974) 2.918 2.114 ( -3.233 1.716 0.467) 3.690 2.168 ( 1.450 -4.693 0.043) 4.912 2.230 ( -2.852 -2.181 -0.711) 3.660 2.334 ( 0.646 3.300 -4.075) 5.283 2.347 ( -0.259 3.113 -4.296) 5.312 2.461 ( 2.124 -2.417 -4.924) 5.882 2.502 ( -1.230 -3.509 -4.865) 6.123 3.666 ( 0.396 -0.026 1.474) 1.527 3.683 ( -0.967 0.144 1.423) 1.727 3.706 ( 0.490 -1.599 0.830) 1.867 3.720 ( -0.567 -1.386 0.618) 1.620 4.333 ( 1.794 6.025 -0.565) 6.312 4.384 ( -2.398 4.525 -1.218) 5.264 4.469 ( 0.493 -0.875 -0.756) 1.257 4.475 ( -0.091 -0.472 -0.364) 0.602 4.615 ( 0.360 0.792 -1.832) 2.028 4.630 ( -0.860 0.613 -1.723) 2.021 4.640 ( 1.483 1.138 -1.157) 2.198 4.677 ( -1.438 0.043 -1.611) 2.159 4.723 ( 1.200 -1.413 1.174) 2.194 4.767 ( -0.159 -0.014 -0.838) 0.853 4.820 ( -0.618 -1.573 1.206) 2.076 4.900 ( -4.465 -1.380 0.030) 4.674 5.230 ( 6.600 7.069 -3.528) 10.295 5.308 ( -0.450 5.922 1.684) 6.173 5.323 ( 0.896 5.224 0.390) 5.315 5.402 ( -3.795 2.408 1.294) 4.677 5.467 ( -0.604 3.007 3.228) 4.452 5.484 ( -1.704 3.157 0.676) 3.650 5.601 ( 3.125 2.252 -0.697) 3.915 5.697 ( -1.830 1.321 -3.324) 4.018 5.754 ( -1.749 1.899 3.596) 4.427 5.775 ( -2.910 -0.750 -1.207) 3.238 5.939 ( 4.899 -2.902 1.697) 5.941 6.045 ( 4.856 0.789 -4.410) 6.606 6.078 ( -0.154 -0.729 1.812) 1.960 6.267 ( -9.141 5.542 -4.755) 11.700 6.529 ( 15.193 -9.651 3.325) 18.304 6.619 ( 3.654 -7.538 5.114) 9.815 6.664 ( 0.672 -8.152 -0.979) 8.238 6.837 ( -9.209 -11.100 -0.133) 14.424 6.990 ( -0.595 -12.850 2.902) 13.187 7.087 ( -7.749 -16.936 2.771) 18.829 7.719 ( 3.338 5.848 -6.815) 9.580 7.766 ( -0.271 4.919 -5.236) 7.189 7.886 ( 5.747 -3.323 -8.319) 10.643 8.009 ( -4.429 -6.009 -6.437) 9.857 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.000 -6.610 4.227) 7.846 0.817 ( 0.000 6.610 4.227) 7.846 0.832 ( 0.000 -4.565 4.008) 6.075 0.832 ( 0.000 4.565 4.008) 6.075 0.946 ( 0.000 -1.689 2.125) 2.715 0.946 ( 0.000 1.689 2.125) 2.715 1.098 ( 0.000 -4.848 6.415) 8.041 1.098 ( 0.000 4.848 6.415) 8.041 1.199 ( 0.000 -0.053 -0.168) 0.176 1.199 ( 0.000 0.053 -0.168) 0.176 1.204 ( 0.000 -5.852 5.783) 8.227 1.204 ( 0.000 5.852 5.783) 8.227 1.265 ( 0.000 -3.913 -2.191) 4.485 1.265 ( 0.000 3.913 -2.191) 4.485 1.403 ( 0.000 -0.937 -0.083) 0.940 1.403 ( 0.000 0.937 -0.083) 0.940 1.547 ( 0.000 -2.835 -2.827) 4.003 1.547 ( 0.000 2.835 -2.827) 4.003 1.600 ( 0.000 -1.275 -2.802) 3.079 1.600 ( 0.000 1.275 -2.802) 3.079 1.634 ( 0.000 -0.294 -3.660) 3.672 1.634 ( 0.000 0.294 -3.660) 3.672 1.692 ( 0.000 -1.409 -4.789) 4.992 1.692 ( 0.000 1.409 -4.789) 4.992 1.765 ( 0.000 -0.898 4.113) 4.210 1.765 ( 0.000 0.898 4.113) 4.210 1.838 ( 0.000 -2.077 1.828) 2.766 1.838 ( 0.000 2.077 1.828) 2.766 1.854 ( 0.000 -1.047 -0.117) 1.053 1.854 ( 0.000 1.047 -0.117) 1.053 1.891 ( 0.000 -0.395 1.961) 2.000 1.891 ( 0.000 0.395 1.961) 2.000 1.979 ( 0.000 -1.263 0.011) 1.263 1.979 ( 0.000 1.263 0.011) 1.263 2.019 ( 0.000 -0.517 1.887) 1.956 2.019 ( 0.000 0.517 1.887) 1.956 2.032 ( 0.000 -5.657 1.226) 5.788 2.032 ( 0.000 5.657 1.226) 5.788 2.230 ( 0.000 -2.422 -0.566) 2.488 2.230 ( 0.000 2.422 -0.566) 2.488 2.373 ( 0.000 -1.631 -4.850) 5.117 2.373 ( 0.000 1.631 -4.850) 5.117 2.431 ( 0.000 -3.846 -4.545) 5.954 2.431 ( 0.000 3.846 -4.545) 5.954 3.672 ( 0.000 -0.982 0.961) 1.374 3.672 ( 0.000 0.982 0.961) 1.374 3.709 ( 0.000 -0.662 1.020) 1.216 3.709 ( 0.000 0.662 1.020) 1.216 4.411 ( 0.000 -3.823 -1.084) 3.974 4.411 ( 0.000 3.823 -1.084) 3.974 4.459 ( 0.000 -1.419 -0.096) 1.422 4.459 ( 0.000 1.419 -0.096) 1.422 4.628 ( 0.000 -0.195 -1.360) 1.374 4.628 ( 0.000 0.195 -1.360) 1.374 4.664 ( 0.000 -1.347 -0.763) 1.548 4.664 ( 0.000 1.347 -0.763) 1.548 4.692 ( 0.000 -0.206 0.805) 0.831 4.692 ( 0.000 0.206 0.805) 0.831 4.956 ( 0.000 -3.433 -0.114) 3.435 4.956 ( 0.000 3.433 -0.114) 3.435 5.280 ( 0.000 -9.584 -9.276) 13.338 5.280 ( 0.000 9.584 -9.276) 13.338 5.394 ( 0.000 -3.713 -0.555) 3.754 5.394 ( 0.000 3.713 -0.555) 3.754 5.515 ( 0.000 -2.749 1.621) 3.192 5.515 ( 0.000 2.749 1.621) 3.192 5.586 ( 0.000 -2.671 -2.421) 3.605 5.586 ( 0.000 2.671 -2.421) 3.605 5.944 ( 0.000 -2.540 3.160) 4.054 5.944 ( 0.000 2.540 3.160) 4.054 6.012 ( 0.000 -2.291 -5.636) 6.084 6.012 ( 0.000 2.291 -5.636) 6.084 6.052 ( 0.000 -12.950 10.532) 16.692 6.052 ( 0.000 12.950 10.532) 16.692 6.368 ( 0.000 -2.270 -0.598) 2.348 6.368 ( 0.000 2.270 -0.598) 2.348 6.829 ( 0.000 -17.422 2.750) 17.638 6.829 ( 0.000 17.422 2.750) 17.638 6.888 ( 0.000 -4.334 2.826) 5.174 6.888 ( 0.000 4.334 2.826) 5.174 7.747 ( 0.000 -2.135 -7.576) 7.871 7.747 ( 0.000 2.135 -7.576) 7.871 7.898 ( 0.000 -8.396 -5.972) 10.303 7.898 ( 0.000 8.396 -5.972) 10.303 ======================= Grid point 32 (16/32) ======================= q-point: ( 0.33 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.916 -9.000 3.834) 9.826 0.813 ( 0.916 9.000 3.834) 9.826 0.864 ( -1.088 -3.161 3.548) 4.875 0.864 ( -1.088 3.161 3.548) 4.875 0.904 ( 0.709 -5.774 4.468) 7.335 0.904 ( 0.709 5.774 4.468) 7.335 0.997 ( -5.281 -6.363 4.475) 9.402 0.997 ( -5.281 6.363 4.475) 9.402 1.234 ( 2.312 -2.918 2.193) 4.321 1.234 ( 2.312 2.918 2.193) 4.321 1.263 ( 1.315 -0.338 -2.061) 2.468 1.263 ( 1.315 0.338 -2.061) 2.468 1.311 ( 2.735 -2.456 2.966) 4.723 1.311 ( 2.735 2.456 2.966) 4.723 1.362 ( -2.480 -3.052 1.639) 4.261 1.362 ( -2.480 3.052 1.639) 4.261 1.536 ( 0.414 -1.953 -2.954) 3.566 1.536 ( 0.414 1.953 -2.954) 3.566 1.576 ( -2.079 -2.362 -2.718) 4.158 1.576 ( -2.079 2.362 -2.718) 4.158 1.651 ( 1.128 -2.172 -3.474) 4.249 1.651 ( 1.128 2.172 -3.474) 4.249 1.679 ( -1.108 -2.216 -3.911) 4.629 1.679 ( -1.108 2.216 -3.911) 4.629 1.794 ( 2.219 -2.114 2.492) 3.950 1.794 ( 2.219 2.114 2.492) 3.950 1.841 ( -1.088 -3.499 1.606) 4.001 1.841 ( -1.088 3.499 1.606) 4.001 1.863 ( 0.798 -2.451 0.830) 2.708 1.863 ( 0.798 2.451 0.830) 2.708 1.881 ( -0.376 -2.057 1.393) 2.512 1.881 ( -0.376 2.057 1.393) 2.512 1.978 ( 0.640 -0.475 0.119) 0.806 1.978 ( 0.640 0.475 0.119) 0.806 2.002 ( -1.079 -1.035 0.940) 1.766 2.002 ( -1.079 1.035 0.940) 1.766 2.081 ( 3.370 -3.788 1.030) 5.173 2.081 ( 3.370 3.788 1.030) 5.173 2.172 ( -4.083 -3.349 -0.156) 5.283 2.172 ( -4.083 3.349 -0.156) 5.283 2.400 ( 1.618 -2.636 -4.523) 5.480 2.400 ( 1.618 2.636 -4.523) 5.480 2.426 ( -0.579 -3.460 -4.459) 5.674 2.426 ( -0.579 3.460 -4.459) 5.674 3.677 ( 0.518 -1.089 0.955) 1.538 3.677 ( 0.518 1.089 0.955) 1.538 3.695 ( -0.943 -0.969 0.972) 1.665 3.695 ( -0.943 0.969 0.972) 1.665 4.427 ( 1.097 -3.250 -0.771) 3.516 4.427 ( 1.097 3.250 -0.771) 3.516 4.450 ( -0.786 -2.045 -0.258) 2.206 4.450 ( -0.786 2.045 -0.258) 2.206 4.633 ( 0.660 -0.834 -1.493) 1.833 4.633 ( 0.660 0.834 -1.493) 1.833 4.653 ( -0.872 -1.192 -1.310) 1.974 4.653 ( -0.872 1.192 -1.310) 1.974 4.738 ( 3.735 -2.229 0.623) 4.394 4.738 ( 3.735 2.229 0.623) 4.394 4.856 ( -6.159 -3.066 -0.565) 6.903 4.856 ( -6.159 3.066 -0.565) 6.903 5.353 ( 3.581 -2.973 -1.542) 4.903 5.353 ( 3.581 2.973 -1.542) 4.903 5.396 ( -0.393 -2.455 0.947) 2.660 5.396 ( -0.393 2.455 0.947) 2.660 5.533 ( 3.047 -2.731 -3.007) 5.078 5.533 ( 3.047 2.731 -3.007) 5.078 5.623 ( -1.027 -2.725 -3.042) 4.211 5.623 ( -1.027 2.725 -3.042) 4.211 5.807 ( -0.485 -1.445 -0.986) 1.815 5.807 ( -0.485 1.445 -0.986) 1.815 5.932 ( -7.402 -5.240 1.679) 9.223 5.932 ( -7.402 5.240 1.679) 9.223 6.253 ( 11.310 -13.293 0.709) 17.468 6.253 ( 11.310 13.293 0.709) 17.468 6.426 ( -0.206 -10.217 1.112) 10.280 6.426 ( -0.206 10.217 1.112) 10.280 6.725 ( -2.364 -5.514 3.466) 6.929 6.725 ( -2.364 5.514 3.466) 6.929 6.823 ( -6.308 -1.485 4.887) 8.117 6.823 ( -6.308 1.485 4.887) 8.117 7.813 ( 4.302 -4.029 -7.427) 9.481 7.813 ( 4.302 4.029 -7.427) 9.481 7.886 ( -1.604 -6.507 -6.430) 9.288 7.886 ( -1.604 6.507 -6.430) 9.288 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 0.000 11.967) 11.967 0.564 ( 0.000 0.000 12.851) 12.851 0.882 ( 0.000 0.000 5.397) 5.397 1.023 ( 0.000 0.000 2.341) 2.341 1.044 ( 0.000 0.000 -1.805) 1.805 1.044 ( 0.000 0.000 2.150) 2.150 1.048 ( 0.000 0.000 4.814) 4.814 1.144 ( 0.000 0.000 -0.879) 0.879 1.146 ( 0.000 0.000 -2.285) 2.285 1.175 ( 0.000 0.000 23.960) 23.960 1.182 ( 0.000 0.000 -4.922) 4.922 1.276 ( 0.000 0.000 -3.759) 3.759 1.277 ( 0.000 0.000 -0.541) 0.541 1.326 ( 0.000 0.000 -5.810) 5.810 1.330 ( 0.000 0.000 3.640) 3.640 1.360 ( 0.000 0.000 4.801) 4.801 1.375 ( 0.000 0.000 0.473) 0.473 1.450 ( 0.000 0.000 -3.953) 3.953 1.457 ( 0.000 0.000 0.829) 0.829 1.517 ( 0.000 0.000 -5.364) 5.364 1.603 ( 0.000 0.000 -1.880) 1.880 1.620 ( 0.000 0.000 0.513) 0.513 1.644 ( 0.000 0.000 -0.892) 0.892 1.656 ( 0.000 0.000 -3.494) 3.494 1.678 ( 0.000 0.000 2.490) 2.490 1.746 ( 0.000 0.000 2.283) 2.283 1.755 ( 0.000 0.000 1.415) 1.415 1.799 ( 0.000 0.000 1.272) 1.272 1.809 ( 0.000 0.000 -0.278) 0.278 1.829 ( 0.000 0.000 2.180) 2.180 1.861 ( 0.000 0.000 0.932) 0.932 1.926 ( 0.000 0.000 -0.026) 0.026 2.003 ( 0.000 0.000 1.858) 1.858 2.023 ( 0.000 0.000 2.475) 2.475 2.055 ( 0.000 0.000 1.038) 1.038 2.065 ( 0.000 0.000 2.563) 2.563 2.097 ( 0.000 0.000 -0.405) 0.405 2.113 ( 0.000 0.000 0.712) 0.712 2.131 ( 0.000 0.000 -6.091) 6.091 2.244 ( 0.000 0.000 0.643) 0.643 2.271 ( 0.000 0.000 -3.135) 3.135 2.279 ( 0.000 0.000 -0.816) 0.816 2.378 ( 0.000 0.000 -4.624) 4.624 2.468 ( 0.000 0.000 -8.577) 8.577 3.739 ( 0.000 0.000 1.694) 1.694 3.751 ( 0.000 0.000 2.914) 2.914 3.776 ( 0.000 0.000 2.251) 2.251 3.780 ( 0.000 0.000 0.834) 0.834 4.170 ( 0.000 0.000 2.937) 2.937 4.250 ( 0.000 0.000 4.213) 4.213 4.413 ( 0.000 0.000 -2.970) 2.970 4.442 ( 0.000 0.000 -1.499) 1.499 4.559 ( 0.000 0.000 -0.286) 0.286 4.588 ( 0.000 0.000 -0.722) 0.722 4.592 ( 0.000 0.000 -0.686) 0.686 4.624 ( 0.000 0.000 -1.068) 1.068 4.806 ( 0.000 0.000 -1.247) 1.247 4.864 ( 0.000 0.000 0.119) 0.119 4.986 ( 0.000 0.000 1.957) 1.957 5.102 ( 0.000 0.000 -1.000) 1.000 5.116 ( 0.000 0.000 7.787) 7.787 5.121 ( 0.000 0.000 0.238) 0.238 5.152 ( 0.000 0.000 1.121) 1.121 5.282 ( 0.000 0.000 9.139) 9.139 5.479 ( 0.000 0.000 -2.084) 2.084 5.522 ( 0.000 0.000 3.637) 3.637 5.529 ( 0.000 0.000 -3.008) 3.008 5.677 ( 0.000 0.000 8.088) 8.088 5.805 ( 0.000 0.000 -9.498) 9.498 5.855 ( 0.000 0.000 2.896) 2.896 5.873 ( 0.000 0.000 1.189) 1.189 6.103 ( 0.000 0.000 -0.030) 0.030 6.106 ( 0.000 0.000 -4.226) 4.226 6.251 ( 0.000 0.000 -4.683) 4.683 6.317 ( 0.000 0.000 1.508) 1.508 6.753 ( 0.000 0.000 3.987) 3.987 6.864 ( 0.000 0.000 -16.644) 16.644 7.078 ( 0.000 0.000 -5.000) 5.000 7.124 ( 0.000 0.000 -6.260) 6.260 7.215 ( 0.000 0.000 -9.188) 9.188 7.617 ( 0.000 0.000 2.930) 2.930 7.712 ( 0.000 0.000 4.699) 4.699 7.959 ( 0.000 0.000 -0.417) 0.417 8.154 ( 0.000 0.000 -11.181) 11.181 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 6.406 0.000 10.078) 11.941 0.711 ( 10.285 0.000 9.875) 14.258 0.793 ( -6.557 0.000 7.090) 9.657 0.924 ( -7.050 0.000 7.836) 10.540 1.062 ( 1.406 0.000 -0.332) 1.445 1.070 ( 1.096 0.000 0.533) 1.218 1.118 ( 3.312 0.000 -0.068) 3.312 1.140 ( -0.353 0.000 -1.341) 1.387 1.151 ( -1.651 0.000 -3.147) 3.554 1.157 ( 0.191 0.000 -2.343) 2.351 1.217 ( 3.782 0.000 21.765) 22.091 1.301 ( 2.169 0.000 -5.134) 5.573 1.316 ( 1.649 0.000 -2.298) 2.828 1.319 ( -1.810 0.000 8.334) 8.529 1.343 ( -0.111 0.000 -1.749) 1.752 1.352 ( -0.069 0.000 -0.984) 0.987 1.374 ( 0.081 0.000 0.183) 0.200 1.404 ( -1.278 0.000 0.972) 1.606 1.411 ( -2.761 0.000 -3.130) 4.174 1.470 ( -4.843 0.000 -3.785) 6.147 1.592 ( -0.003 0.000 -0.640) 0.640 1.617 ( -1.601 0.000 -0.934) 1.854 1.621 ( 1.270 0.000 -1.595) 2.039 1.648 ( -0.845 0.000 -2.301) 2.451 1.688 ( 1.204 0.000 1.721) 2.100 1.746 ( -3.738 0.000 1.755) 4.130 1.747 ( 0.238 0.000 1.916) 1.931 1.755 ( -0.121 0.000 1.336) 1.341 1.798 ( 0.338 0.000 1.357) 1.399 1.829 ( -2.093 0.000 0.977) 2.310 1.860 ( 2.497 0.000 0.797) 2.621 1.910 ( -0.811 0.000 -0.599) 1.008 2.042 ( 1.187 0.000 2.238) 2.534 2.046 ( -0.934 0.000 0.516) 1.067 2.054 ( -0.488 0.000 0.815) 0.950 2.062 ( -0.450 0.000 2.349) 2.392 2.109 ( 3.419 0.000 0.543) 3.462 2.133 ( 0.181 0.000 -3.767) 3.772 2.167 ( 3.331 0.000 -1.400) 3.614 2.251 ( -2.390 0.000 -1.228) 2.687 2.255 ( 0.781 0.000 0.238) 0.816 2.272 ( -0.582 0.000 -0.494) 0.763 2.390 ( 1.538 0.000 -6.805) 6.976 2.440 ( -2.219 0.000 -8.353) 8.643 3.743 ( 0.306 0.000 1.942) 1.966 3.748 ( -0.143 0.000 2.664) 2.668 3.777 ( 0.038 0.000 1.973) 1.973 3.778 ( -0.102 0.000 1.356) 1.360 4.175 ( 0.709 0.000 2.823) 2.911 4.211 ( -2.344 0.000 3.184) 3.954 4.431 ( 0.932 0.000 -2.111) 2.307 4.442 ( -0.112 0.000 -1.610) 1.613 4.568 ( 0.654 0.000 -0.513) 0.831 4.582 ( -0.473 0.000 -0.726) 0.867 4.593 ( 0.243 0.000 -0.913) 0.945 4.609 ( -1.023 0.000 -1.111) 1.510 4.826 ( 1.332 0.000 -0.512) 1.427 4.851 ( -0.941 0.000 0.398) 1.022 4.957 ( -1.242 0.000 1.168) 1.705 4.994 ( -4.568 0.000 0.774) 4.633 5.124 ( 0.309 0.000 0.756) 0.817 5.130 ( -0.016 0.000 2.190) 2.190 5.222 ( 6.979 0.000 6.460) 9.510 5.404 ( 6.147 0.000 2.843) 6.772 5.444 ( -11.754 0.000 6.023) 13.207 5.482 ( -0.164 0.000 -2.500) 2.505 5.520 ( 0.681 0.000 -0.266) 0.731 5.569 ( -1.420 0.000 -0.368) 1.467 5.792 ( -0.950 0.000 0.571) 1.109 5.833 ( -6.250 0.000 -0.605) 6.279 5.977 ( 6.857 0.000 -5.630) 8.872 5.993 ( 6.658 0.000 7.590) 10.097 6.079 ( -2.509 0.000 -4.688) 5.317 6.185 ( -8.203 0.000 2.030) 8.451 6.674 ( 19.456 0.000 -4.156) 19.895 6.851 ( 7.667 0.000 1.003) 7.732 6.946 ( -0.670 0.000 -10.643) 10.664 7.037 ( -7.075 0.000 -4.137) 8.196 7.067 ( 1.124 0.000 -6.359) 6.458 7.161 ( -4.919 0.000 -7.435) 8.915 7.673 ( 6.019 0.000 -2.907) 6.684 7.745 ( 1.525 0.000 2.292) 2.753 7.913 ( -2.310 0.000 -0.608) 2.388 8.010 ( -9.954 0.000 -8.246) 12.925 ======================= Grid point 45 (19/32) ======================= q-point: ( 0.00 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.000 5.593 11.543) 12.826 0.656 ( 0.000 8.942 10.127) 13.510 0.925 ( 0.000 3.366 5.991) 6.872 1.025 ( 0.000 0.165 0.651) 0.672 1.025 ( 0.000 0.354 3.040) 3.061 1.050 ( 0.000 0.235 0.855) 0.887 1.096 ( 0.000 2.664 2.956) 3.979 1.152 ( 0.000 1.881 -1.744) 2.565 1.178 ( 0.000 1.066 6.661) 6.746 1.206 ( 0.000 3.213 14.478) 14.831 1.210 ( 0.000 -0.359 -0.672) 0.762 1.253 ( 0.000 1.659 -3.958) 4.292 1.291 ( 0.000 1.503 -1.047) 1.831 1.338 ( 0.000 0.530 -0.784) 0.946 1.338 ( 0.000 1.468 -5.279) 5.479 1.361 ( 0.000 0.775 6.232) 6.280 1.404 ( 0.000 -2.961 1.277) 3.224 1.407 ( 0.000 1.797 -1.817) 2.556 1.462 ( 0.000 -0.454 -1.433) 1.503 1.515 ( 0.000 -0.037 -4.664) 4.664 1.595 ( 0.000 -1.626 -0.889) 1.853 1.604 ( 0.000 -0.598 -2.496) 2.566 1.640 ( 0.000 -0.928 -2.019) 2.222 1.648 ( 0.000 -0.660 -4.588) 4.635 1.695 ( 0.000 1.862 1.809) 2.596 1.740 ( 0.000 1.230 2.417) 2.712 1.791 ( 0.000 0.531 2.005) 2.074 1.812 ( 0.000 3.997 1.293) 4.201 1.825 ( 0.000 1.257 1.451) 1.920 1.881 ( 0.000 3.624 1.520) 3.930 1.889 ( 0.000 2.470 0.277) 2.486 1.932 ( 0.000 0.325 0.937) 0.992 1.979 ( 0.000 -1.500 2.552) 2.960 2.023 ( 0.000 -1.783 1.302) 2.208 2.036 ( 0.000 0.251 0.507) 0.566 2.066 ( 0.000 -1.464 1.535) 2.121 2.101 ( 0.000 0.993 -0.890) 1.333 2.127 ( 0.000 0.464 1.944) 1.999 2.155 ( 0.000 2.117 -4.205) 4.708 2.224 ( 0.000 -0.956 0.027) 0.957 2.256 ( 0.000 -2.273 -0.983) 2.477 2.266 ( 0.000 -0.636 -3.584) 3.640 2.361 ( 0.000 -1.526 -4.433) 4.688 2.446 ( 0.000 -2.201 -8.255) 8.543 3.732 ( 0.000 -0.652 1.442) 1.583 3.732 ( 0.000 -1.500 2.904) 3.268 3.762 ( 0.000 -1.460 0.794) 1.662 3.766 ( 0.000 -0.910 2.301) 2.475 4.214 ( 0.000 3.914 1.522) 4.200 4.304 ( 0.000 4.452 1.487) 4.694 4.419 ( 0.000 0.397 -2.843) 2.870 4.449 ( 0.000 0.624 -1.526) 1.648 4.572 ( 0.000 1.183 -0.456) 1.268 4.579 ( 0.000 0.028 -0.839) 0.839 4.621 ( 0.000 2.002 -0.983) 2.231 4.625 ( 0.000 0.092 -0.913) 0.918 4.765 ( 0.000 -3.331 -0.706) 3.405 4.812 ( 0.000 -3.998 0.110) 4.000 4.962 ( 0.000 -3.983 3.389) 5.230 5.006 ( 0.000 -4.035 4.171) 5.803 5.076 ( 0.000 -1.807 -0.733) 1.950 5.208 ( 0.000 4.820 0.258) 4.827 5.225 ( 0.000 8.202 0.557) 8.221 5.408 ( 0.000 7.701 6.424) 10.028 5.472 ( 0.000 -1.123 -3.755) 3.919 5.509 ( 0.000 -1.211 3.061) 3.291 5.512 ( 0.000 -0.129 0.271) 0.300 5.693 ( 0.000 -9.531 -9.003) 13.111 5.743 ( 0.000 4.249 4.105) 5.908 5.872 ( 0.000 -0.070 0.328) 0.335 5.907 ( 0.000 5.298 4.705) 7.086 6.046 ( 0.000 -3.235 -1.966) 3.786 6.096 ( 0.000 -0.715 0.851) 1.112 6.309 ( 0.000 0.485 1.004) 1.115 6.335 ( 0.000 3.860 -5.211) 6.485 6.672 ( 0.000 -13.378 -11.962) 17.946 6.788 ( 0.000 3.198 6.542) 7.282 7.066 ( 0.000 -3.378 -4.365) 5.520 7.159 ( 0.000 -4.918 -6.009) 7.764 7.286 ( 0.000 10.851 -8.641) 13.872 7.534 ( 0.000 -8.879 1.596) 9.022 7.640 ( 0.000 -5.957 0.203) 5.960 7.854 ( 0.000 -9.077 -0.585) 9.096 8.067 ( 0.000 -7.401 -9.832) 12.306 ======================= Grid point 46 (20/32) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 5.609 4.244 9.910) 12.153 0.779 ( 7.817 5.988 8.884) 13.262 0.833 ( -6.428 3.361 7.444) 10.393 0.947 ( -5.641 2.377 7.322) 9.544 1.056 ( 1.664 -1.401 -0.406) 2.213 1.077 ( 0.761 -0.103 0.000) 0.768 1.132 ( 1.921 1.891 0.766) 2.802 1.148 ( -0.292 1.001 -0.309) 1.087 1.178 ( -0.169 1.722 -0.643) 1.846 1.190 ( -1.025 2.655 -2.492) 3.783 1.236 ( 2.317 0.434 13.293) 13.500 1.261 ( 1.902 -0.383 2.546) 3.201 1.291 ( -1.782 -2.364 -0.733) 3.050 1.324 ( -0.446 0.443 0.845) 1.053 1.333 ( -0.741 1.104 3.142) 3.412 1.369 ( -1.831 1.065 -1.618) 2.666 1.409 ( 0.856 1.932 -0.094) 2.115 1.414 ( 0.018 0.831 0.072) 0.835 1.431 ( 1.275 2.949 -2.024) 3.797 1.494 ( -2.217 1.020 -4.647) 5.249 1.579 ( -0.529 -0.928 -1.108) 1.539 1.607 ( -1.958 -1.726 -2.214) 3.423 1.612 ( 0.141 -0.678 -1.529) 1.678 1.629 ( -1.169 -0.777 -2.942) 3.260 1.724 ( 2.163 3.013 1.526) 4.010 1.756 ( 0.696 1.777 1.703) 2.558 1.772 ( -0.552 1.888 1.959) 2.776 1.786 ( -1.684 2.227 0.217) 2.801 1.829 ( -0.014 2.534 1.930) 3.185 1.843 ( -1.889 2.176 1.571) 3.282 1.885 ( 0.870 1.989 1.067) 2.419 1.915 ( -0.728 0.454 -0.008) 0.858 2.009 ( -0.124 -2.015 1.205) 2.350 2.019 ( -0.982 -1.399 1.456) 2.245 2.051 ( 1.374 -0.570 0.651) 1.623 2.083 ( -1.071 0.409 0.464) 1.237 2.116 ( 3.920 -0.051 1.353) 4.148 2.152 ( 0.344 0.517 -0.334) 0.705 2.170 ( 1.997 0.856 -2.402) 3.239 2.221 ( -1.031 -0.952 -1.218) 1.858 2.247 ( -0.181 -1.990 -0.389) 2.036 2.261 ( -0.857 -0.761 -1.334) 1.759 2.374 ( 1.521 -1.427 -6.695) 7.012 2.421 ( -2.003 -1.870 -8.113) 8.563 3.730 ( 0.012 -1.366 2.392) 2.755 3.732 ( -0.099 -1.110 2.168) 2.438 3.761 ( 0.074 -1.366 1.398) 1.956 3.765 ( -0.169 -1.119 1.643) 1.995 4.223 ( 0.946 4.291 1.388) 4.608 4.262 ( -2.402 4.437 1.230) 5.193 4.439 ( 0.905 0.558 -2.063) 2.321 4.449 ( -0.105 0.553 -1.629) 1.723 4.576 ( 0.322 0.251 -0.669) 0.784 4.586 ( 0.098 1.025 -0.652) 1.218 4.603 ( -0.456 0.081 -1.070) 1.166 4.616 ( -0.803 1.372 -1.100) 1.933 4.790 ( 1.530 -3.017 0.075) 3.384 4.812 ( -0.268 -3.163 0.527) 3.218 4.938 ( -2.275 -2.408 1.294) 3.556 4.943 ( -1.579 -3.737 1.931) 4.493 5.140 ( 3.987 0.858 1.878) 4.490 5.203 ( -1.605 7.131 1.078) 7.388 5.237 ( 3.368 3.032 1.148) 4.674 5.407 ( -9.517 -2.001 2.003) 9.929 5.459 ( 2.242 2.860 1.045) 3.781 5.487 ( -0.405 0.222 -2.048) 2.099 5.533 ( 3.068 1.921 0.915) 3.734 5.612 ( -1.852 2.339 -0.846) 3.101 5.794 ( -0.869 -3.935 -1.650) 4.354 5.804 ( -1.646 0.824 1.493) 2.370 5.964 ( 3.897 -1.097 -4.787) 6.269 6.011 ( 2.407 0.390 2.949) 3.827 6.096 ( -0.614 2.677 0.616) 2.814 6.191 ( -6.806 0.919 3.280) 7.611 6.636 ( 16.017 -4.278 -3.526) 16.950 6.777 ( 5.127 -8.569 -7.027) 12.211 6.793 ( 0.418 -5.205 1.520) 5.439 6.990 ( -7.867 -3.459 -3.416) 9.248 7.159 ( 1.426 -0.520 -3.483) 3.799 7.244 ( -4.329 6.215 -4.056) 8.592 7.574 ( 4.954 -8.504 -5.044) 11.059 7.654 ( -0.414 -7.114 -1.862) 7.366 7.850 ( 0.933 -5.291 -1.715) 5.640 7.959 ( -7.507 -4.482 -7.470) 11.500 ======================= Grid point 48 (21/32) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 8.382 8.998) 12.297 0.829 ( 0.000 7.682 8.216) 11.248 0.971 ( 0.000 0.862 4.906) 4.981 1.030 ( 0.000 -0.261 4.411) 4.419 1.039 ( 0.000 0.248 3.345) 3.354 1.040 ( 0.000 -1.860 1.915) 2.670 1.134 ( 0.000 0.193 4.218) 4.223 1.161 ( 0.000 -2.243 0.935) 2.430 1.190 ( 0.000 1.441 0.714) 1.608 1.198 ( 0.000 2.151 0.611) 2.236 1.264 ( 0.000 1.785 5.872) 6.138 1.287 ( 0.000 -0.521 -0.230) 0.569 1.340 ( 0.000 2.451 0.743) 2.561 1.359 ( 0.000 -0.001 5.903) 5.903 1.362 ( 0.000 -0.574 3.512) 3.558 1.407 ( 0.000 4.479 0.237) 4.485 1.408 ( 0.000 5.738 -4.417) 7.241 1.437 ( 0.000 1.379 -1.123) 1.779 1.467 ( 0.000 2.279 -3.332) 4.037 1.519 ( 0.000 0.419 -4.959) 4.976 1.557 ( 0.000 -3.241 -3.510) 4.778 1.567 ( 0.000 -1.432 -3.999) 4.248 1.624 ( 0.000 -2.037 -5.636) 5.993 1.627 ( 0.000 -0.914 -2.168) 2.352 1.748 ( 0.000 3.554 0.713) 3.624 1.792 ( 0.000 2.981 2.432) 3.848 1.821 ( 0.000 2.219 2.342) 3.226 1.859 ( 0.000 1.898 0.557) 1.978 1.883 ( 0.000 2.831 0.234) 2.841 1.918 ( 0.000 -1.832 2.378) 3.002 1.921 ( 0.000 -0.401 2.637) 2.668 1.944 ( 0.000 1.922 1.311) 2.327 1.972 ( 0.000 1.391 2.804) 3.130 1.999 ( 0.000 0.149 0.911) 0.923 2.019 ( 0.000 -2.518 2.495) 3.545 2.029 ( 0.000 -0.310 -0.774) 0.834 2.097 ( 0.000 -2.764 1.367) 3.084 2.146 ( 0.000 2.784 -2.018) 3.439 2.165 ( 0.000 -3.155 0.677) 3.227 2.224 ( 0.000 -0.260 -1.579) 1.600 2.231 ( 0.000 2.050 -4.098) 4.582 2.261 ( 0.000 0.761 -3.245) 3.333 2.327 ( 0.000 -1.627 -4.207) 4.511 2.387 ( 0.000 -3.612 -7.302) 8.146 3.707 ( 0.000 -0.895 2.538) 2.691 3.715 ( 0.000 -0.959 1.240) 1.567 3.738 ( 0.000 -0.788 0.678) 1.040 3.746 ( 0.000 -0.915 2.074) 2.267 4.300 ( 0.000 4.412 -0.613) 4.454 4.387 ( 0.000 3.569 -1.360) 3.820 4.416 ( 0.000 -0.939 -2.676) 2.836 4.459 ( 0.000 0.033 -1.564) 1.564 4.588 ( 0.000 0.682 -1.041) 1.244 4.595 ( 0.000 0.846 -0.877) 1.219 4.631 ( 0.000 0.607 -0.568) 0.831 4.659 ( 0.000 1.003 -1.450) 1.763 4.712 ( 0.000 -1.348 -0.252) 1.372 4.741 ( 0.000 -2.872 0.314) 2.889 4.876 ( 0.000 -1.239 1.276) 1.778 5.004 ( 0.000 1.856 -0.544) 1.934 5.026 ( 0.000 -3.425 -0.584) 3.474 5.291 ( 0.000 -8.720 -7.370) 11.417 5.313 ( 0.000 5.462 0.867) 5.531 5.456 ( 0.000 1.604 -2.774) 3.204 5.487 ( 0.000 1.617 0.174) 1.627 5.509 ( 0.000 2.310 1.196) 2.601 5.549 ( 0.000 3.365 1.060) 3.528 5.563 ( 0.000 -1.443 -0.175) 1.454 5.810 ( 0.000 3.304 -0.410) 3.330 5.890 ( 0.000 2.552 -0.530) 2.606 6.002 ( 0.000 -1.272 -0.241) 1.295 6.022 ( 0.000 2.857 6.070) 6.709 6.103 ( 0.000 4.064 3.678) 5.481 6.271 ( 0.000 -9.779 -8.495) 12.953 6.362 ( 0.000 3.781 -0.308) 3.794 6.488 ( 0.000 -4.814 0.474) 4.837 6.865 ( 0.000 4.082 8.612) 9.530 6.896 ( 0.000 -10.695 1.500) 10.800 7.051 ( 0.000 -5.429 -1.116) 5.542 7.233 ( 0.000 -18.597 1.378) 18.648 7.507 ( 0.000 8.684 -9.644) 12.978 7.560 ( 0.000 -1.447 -9.461) 9.571 7.698 ( 0.000 -4.839 -2.566) 5.477 7.912 ( 0.000 -8.086 -8.048) 11.408 ======================= Grid point 49 (22/32) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 3.114 6.565 8.276) 11.012 0.888 ( -1.170 3.994 6.926) 8.080 0.914 ( 0.486 5.106 7.762) 9.303 1.006 ( -3.462 2.944 6.695) 8.092 1.017 ( 0.380 -2.078 1.589) 2.643 1.034 ( -0.665 -4.021 2.651) 4.862 1.123 ( -0.014 -3.672 3.658) 5.183 1.147 ( -1.552 -2.790 0.485) 3.229 1.201 ( 1.624 2.029 0.028) 2.599 1.218 ( 0.464 1.371 -0.715) 1.614 1.242 ( -0.725 0.872 1.388) 1.792 1.260 ( -1.656 -0.118 1.283) 2.098 1.350 ( 1.319 5.179 2.440) 5.875 1.369 ( 0.282 3.070 1.348) 3.365 1.375 ( 0.114 2.923 5.983) 6.660 1.404 ( -2.298 2.887 -1.113) 3.854 1.438 ( 1.978 1.046 1.242) 2.559 1.449 ( 1.108 1.955 -0.621) 2.332 1.474 ( 2.538 1.722 -4.809) 5.704 1.512 ( 0.005 1.456 -4.439) 4.672 1.550 ( -1.042 -2.086 -3.829) 4.484 1.569 ( -1.329 -1.244 -2.501) 3.093 1.598 ( -0.538 -1.005 -2.665) 2.898 1.613 ( -0.930 -1.424 -4.828) 5.119 1.791 ( 2.686 3.663 0.371) 4.558 1.803 ( 0.939 2.743 2.248) 3.669 1.828 ( -0.957 3.886 3.317) 5.198 1.835 ( -0.961 2.575 0.843) 2.875 1.878 ( 0.660 2.086 1.295) 2.542 1.892 ( -0.695 1.099 1.060) 1.678 1.917 ( -0.912 1.315 1.593) 2.258 1.927 ( -1.223 0.641 0.771) 1.581 1.973 ( 0.418 -2.002 2.308) 3.083 1.989 ( -0.874 -0.996 1.437) 1.955 2.048 ( 1.880 0.229 -0.416) 1.939 2.083 ( 2.033 -1.867 1.689) 3.236 2.086 ( -0.311 -2.660 0.720) 2.773 2.122 ( -1.283 0.119 0.277) 1.318 2.170 ( 0.770 -3.071 0.116) 3.168 2.206 ( -1.517 -1.193 -1.549) 2.474 2.251 ( 0.665 2.214 -2.995) 3.783 2.257 ( -0.133 1.833 -3.332) 3.805 2.342 ( 1.253 -1.716 -6.071) 6.432 2.373 ( -1.169 -2.851 -7.201) 7.832 3.707 ( 0.129 -0.719 2.310) 2.423 3.713 ( -0.288 -0.634 1.481) 1.636 3.733 ( -0.030 -1.326 1.348) 1.891 3.740 ( -0.477 -1.292 1.475) 2.018 4.316 ( 1.351 4.746 -0.821) 5.002 4.354 ( -1.828 4.434 -1.361) 4.985 4.439 ( 1.025 -0.821 -2.067) 2.449 4.455 ( -0.377 -0.302 -1.704) 1.771 4.584 ( 0.146 0.787 -0.902) 1.206 4.601 ( -1.212 0.488 -0.935) 1.606 4.615 ( 0.977 0.830 -1.051) 1.658 4.643 ( -1.248 0.455 -1.501) 2.005 4.742 ( 1.675 -1.065 0.620) 2.079 4.762 ( 0.837 -1.076 0.297) 1.395 4.850 ( -0.463 -3.690 1.580) 4.041 4.901 ( -3.898 -2.571 -0.077) 4.670 5.173 ( 8.500 2.744 -1.918) 9.135 5.327 ( 1.205 4.553 0.169) 4.713 5.337 ( 1.023 1.815 -0.946) 2.288 5.399 ( -8.541 3.595 -0.845) 9.305 5.476 ( 0.560 -0.336 -0.957) 1.159 5.496 ( -0.968 1.464 -1.690) 2.437 5.584 ( 3.197 1.592 -0.831) 3.667 5.615 ( 2.064 -2.671 -2.941) 4.477 5.722 ( 1.548 -0.277 -0.975) 1.850 5.810 ( -3.713 -0.319 1.754) 4.119 5.937 ( -5.546 -2.038 -4.355) 7.340 5.969 ( -4.712 -3.644 -4.113) 7.239 6.176 ( 5.258 4.152 6.797) 9.544 6.269 ( -3.342 8.327 6.280) 10.952 6.499 ( 12.654 -8.109 -2.449) 15.228 6.648 ( 7.906 -5.497 0.012) 9.629 6.764 ( -6.346 1.210 3.149) 7.187 6.860 ( -4.385 -7.895 3.201) 9.582 7.044 ( 0.294 -9.886 2.396) 10.176 7.137 ( -6.305 -15.186 1.940) 16.557 7.541 ( 3.749 5.030 -9.735) 11.582 7.599 ( 0.077 2.636 -10.218) 10.553 7.742 ( 4.030 -5.245 -4.314) 7.897 7.854 ( -4.595 -6.100 -7.275) 10.548 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.000 -4.347 5.167) 6.752 0.921 ( 0.000 4.347 5.167) 6.752 0.955 ( 0.000 -0.220 7.322) 7.326 0.955 ( 0.000 0.220 7.322) 7.326 1.031 ( 0.000 -0.198 5.577) 5.581 1.031 ( 0.000 0.198 5.577) 5.581 1.137 ( 0.000 -0.470 -0.382) 0.606 1.137 ( 0.000 0.470 -0.382) 0.606 1.221 ( 0.000 -0.215 1.840) 1.852 1.221 ( 0.000 0.215 1.840) 1.852 1.276 ( 0.000 -0.106 -0.486) 0.498 1.276 ( 0.000 0.106 -0.486) 0.498 1.341 ( 0.000 -0.661 6.057) 6.093 1.341 ( 0.000 0.661 6.057) 6.093 1.426 ( 0.000 -2.938 1.275) 3.202 1.426 ( 0.000 2.938 1.275) 3.202 1.461 ( 0.000 -1.701 -2.700) 3.191 1.461 ( 0.000 1.701 -2.700) 3.191 1.529 ( 0.000 -1.972 -5.042) 5.414 1.529 ( 0.000 1.972 -5.042) 5.414 1.564 ( 0.000 -0.482 -2.625) 2.668 1.564 ( 0.000 0.482 -2.625) 2.668 1.572 ( 0.000 -2.194 -4.347) 4.870 1.572 ( 0.000 2.194 -4.347) 4.870 1.823 ( 0.000 -2.565 -1.055) 2.773 1.823 ( 0.000 2.565 -1.055) 2.773 1.848 ( 0.000 -0.521 3.629) 3.666 1.848 ( 0.000 0.521 3.629) 3.666 1.894 ( 0.000 -0.074 0.130) 0.150 1.894 ( 0.000 0.074 0.130) 0.150 1.940 ( 0.000 -1.820 3.256) 3.730 1.940 ( 0.000 1.820 3.256) 3.730 1.988 ( 0.000 -0.218 2.079) 2.091 1.988 ( 0.000 0.218 2.079) 2.091 2.042 ( 0.000 -0.970 -0.596) 1.139 2.042 ( 0.000 0.970 -0.596) 1.139 2.070 ( 0.000 -4.148 2.238) 4.713 2.070 ( 0.000 4.148 2.238) 4.713 2.202 ( 0.000 -1.951 -2.378) 3.076 2.202 ( 0.000 1.951 -2.378) 3.076 2.276 ( 0.000 -0.440 -3.720) 3.745 2.276 ( 0.000 0.440 -3.720) 3.745 2.319 ( 0.000 -2.217 -5.342) 5.783 2.319 ( 0.000 2.217 -5.342) 5.783 3.701 ( 0.000 -0.318 1.740) 1.768 3.701 ( 0.000 0.318 1.740) 1.768 3.734 ( 0.000 -0.306 1.278) 1.314 3.734 ( 0.000 0.306 1.278) 1.314 4.376 ( 0.000 -3.122 -2.126) 3.777 4.376 ( 0.000 3.122 -2.126) 3.777 4.441 ( 0.000 -1.891 -1.776) 2.594 4.441 ( 0.000 1.891 -1.776) 2.594 4.600 ( 0.000 -0.358 -1.072) 1.130 4.600 ( 0.000 0.358 -1.072) 1.130 4.648 ( 0.000 -1.122 -0.692) 1.319 4.648 ( 0.000 1.122 -0.692) 1.319 4.708 ( 0.000 -0.551 0.497) 0.742 4.708 ( 0.000 0.551 0.497) 0.742 4.937 ( 0.000 -5.486 -1.898) 5.805 4.937 ( 0.000 5.486 -1.898) 5.805 5.088 ( 0.000 -7.787 -6.637) 10.232 5.088 ( 0.000 7.787 -6.637) 10.232 5.407 ( 0.000 -3.915 1.402) 4.158 5.407 ( 0.000 3.915 1.402) 4.158 5.531 ( 0.000 -0.028 -0.498) 0.499 5.531 ( 0.000 0.028 -0.498) 0.499 5.585 ( 0.000 -0.480 0.893) 1.014 5.585 ( 0.000 0.480 0.893) 1.014 5.898 ( 0.000 -4.605 -4.374) 6.351 5.898 ( 0.000 4.605 -4.374) 6.351 6.015 ( 0.000 -1.907 4.128) 4.548 6.015 ( 0.000 1.907 4.128) 4.548 6.168 ( 0.000 -0.781 -2.036) 2.181 6.168 ( 0.000 0.781 -2.036) 2.181 6.398 ( 0.000 -3.163 5.035) 5.946 6.398 ( 0.000 3.163 5.035) 5.946 6.889 ( 0.000 -12.433 2.513) 12.685 6.889 ( 0.000 12.433 2.513) 12.685 6.955 ( 0.000 -4.584 3.578) 5.815 6.955 ( 0.000 4.584 3.578) 5.815 7.564 ( 0.000 -1.200 -8.893) 8.974 7.564 ( 0.000 1.200 -8.893) 8.974 7.750 ( 0.000 -8.056 -7.410) 10.946 7.750 ( 0.000 8.056 -7.410) 10.946 ======================= Grid point 53 (24/32) ======================= q-point: ( 0.33 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.576 -6.397 5.835) 8.678 0.920 ( 0.576 6.397 5.835) 8.678 0.954 ( -1.456 -2.886 4.807) 5.793 0.954 ( -1.456 2.886 4.807) 5.793 1.024 ( 1.246 -3.978 6.378) 7.620 1.024 ( 1.246 3.978 6.378) 7.620 1.085 ( -3.273 -2.840 3.576) 5.619 1.085 ( -3.273 2.840 3.576) 5.619 1.229 ( 0.794 -0.788 0.532) 1.239 1.229 ( 0.794 0.788 0.532) 1.239 1.256 ( -1.153 -0.687 -0.832) 1.579 1.256 ( -1.153 0.687 -0.832) 1.579 1.402 ( 2.063 -0.205 3.645) 4.193 1.402 ( 2.063 0.205 3.645) 4.193 1.422 ( -0.522 -1.365 0.594) 1.578 1.422 ( -0.522 1.365 0.594) 1.578 1.460 ( 1.902 -2.194 -1.606) 3.318 1.460 ( 1.902 2.194 -1.606) 3.318 1.525 ( -1.964 -2.682 -1.242) 3.549 1.525 ( -1.964 2.682 -1.242) 3.549 1.557 ( 0.494 -2.868 -4.386) 5.264 1.557 ( 0.494 2.868 -4.386) 5.264 1.570 ( -0.203 -2.570 -5.795) 6.343 1.570 ( -0.203 2.570 -5.795) 6.343 1.853 ( 2.067 -1.103 -0.110) 2.345 1.853 ( 2.067 1.103 -0.110) 2.345 1.864 ( 1.505 -2.063 3.799) 4.578 1.864 ( 1.505 2.063 3.799) 4.578 1.889 ( -0.657 -1.082 -0.192) 1.281 1.889 ( -0.657 1.082 -0.192) 1.281 1.921 ( -2.304 -1.915 3.392) 4.525 1.921 ( -2.304 1.915 3.392) 4.525 1.987 ( 1.107 -2.392 1.275) 2.928 1.987 ( 1.107 2.392 1.275) 2.928 2.022 ( -1.504 -2.420 0.666) 2.926 2.022 ( -1.504 2.420 0.666) 2.926 2.102 ( 2.320 -3.057 0.784) 3.917 2.102 ( 2.320 3.057 0.784) 3.917 2.163 ( -2.678 -2.587 -0.929) 3.838 2.163 ( -2.678 2.587 -0.929) 3.838 2.297 ( 1.214 -1.053 -4.768) 5.032 2.297 ( 1.214 1.053 -4.768) 5.032 2.316 ( -0.384 -1.833 -5.389) 5.705 2.316 ( -0.384 1.833 -5.389) 5.706 3.705 ( 0.421 -0.412 1.637) 1.740 3.705 ( 0.421 0.412 1.637) 1.740 3.721 ( -0.864 -0.422 1.407) 1.704 3.721 ( -0.864 0.422 1.407) 1.704 4.396 ( 1.468 -2.968 -2.049) 3.894 4.396 ( 1.468 2.968 -2.049) 3.894 4.428 ( -1.093 -2.310 -1.873) 3.168 4.428 ( -1.093 2.310 -1.873) 3.168 4.604 ( 0.547 -0.905 -1.057) 1.495 4.604 ( 0.547 0.905 -1.057) 1.495 4.627 ( -1.299 -1.251 -1.071) 2.098 4.627 ( -1.299 1.251 -1.071) 2.098 4.750 ( 3.127 -1.336 0.481) 3.434 4.750 ( 3.127 1.336 0.481) 3.434 4.841 ( -4.785 -2.862 -0.700) 5.620 4.841 ( -4.785 2.862 -0.700) 5.620 5.256 ( 10.049 -5.630 -5.895) 12.940 5.256 ( 10.049 5.630 -5.895) 12.940 5.408 ( -1.413 -2.415 0.030) 2.798 5.408 ( -1.413 2.415 0.030) 2.798 5.527 ( -0.095 -0.895 0.623) 1.095 5.527 ( -0.095 0.895 0.623) 1.095 5.567 ( -2.959 -1.785 -1.884) 3.936 5.567 ( -2.959 1.785 -1.884) 3.936 5.784 ( -0.843 -3.142 -0.768) 3.342 5.784 ( -0.843 3.142 -0.768) 3.342 5.911 ( -8.995 -1.418 -2.875) 9.549 5.911 ( -8.995 1.418 -2.875) 9.549 6.308 ( 10.701 -9.524 3.628) 14.778 6.308 ( 10.701 9.524 3.628) 14.778 6.484 ( -0.550 -11.155 4.286) 11.963 6.484 ( -0.550 11.155 4.286) 11.963 6.800 ( -0.195 -4.912 3.155) 5.841 6.800 ( -0.195 4.912 3.155) 5.841 6.915 ( -5.556 -4.004 3.434) 7.661 6.915 ( -5.556 4.004 3.434) 7.661 7.633 ( 4.830 -4.044 -8.692) 10.735 7.633 ( 4.830 4.044 -8.692) 10.735 7.725 ( -2.526 -6.449 -8.012) 10.591 7.725 ( -2.526 6.449 -8.012) 10.591 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 0.000 9.930) 9.930 0.812 ( 0.000 0.000 10.846) 10.846 0.945 ( 0.000 0.000 -4.142) 4.142 0.995 ( 0.000 0.000 -6.127) 6.127 1.010 ( 0.000 0.000 1.512) 1.512 1.053 ( 0.000 0.000 -1.193) 1.193 1.102 ( 0.000 0.000 -0.614) 0.614 1.124 ( 0.000 0.000 3.225) 3.225 1.125 ( 0.000 0.000 -1.398) 1.398 1.178 ( 0.000 0.000 5.310) 5.310 1.207 ( 0.000 0.000 -4.175) 4.175 1.238 ( 0.000 0.000 -0.106) 0.106 1.257 ( 0.000 0.000 -1.241) 1.241 1.316 ( 0.000 0.000 -4.966) 4.966 1.380 ( 0.000 0.000 -0.062) 0.062 1.389 ( 0.000 0.000 -1.573) 1.573 1.407 ( 0.000 0.000 -0.162) 0.162 1.438 ( 0.000 0.000 -1.805) 1.805 1.508 ( 0.000 0.000 3.530) 3.530 1.538 ( 0.000 0.000 3.929) 3.929 1.580 ( 0.000 0.000 -0.198) 0.198 1.597 ( 0.000 0.000 -1.850) 1.850 1.650 ( 0.000 0.000 5.636) 5.636 1.674 ( 0.000 0.000 2.742) 2.742 1.757 ( 0.000 0.000 5.515) 5.515 1.782 ( 0.000 0.000 1.091) 1.091 1.788 ( 0.000 0.000 0.753) 0.753 1.807 ( 0.000 0.000 -0.017) 0.017 1.827 ( 0.000 0.000 1.891) 1.891 1.853 ( 0.000 0.000 0.869) 0.869 1.862 ( 0.000 0.000 -0.971) 0.971 1.904 ( 0.000 0.000 -1.930) 1.930 2.015 ( 0.000 0.000 -0.754) 0.754 2.062 ( 0.000 0.000 1.447) 1.447 2.062 ( 0.000 0.000 -1.008) 1.008 2.084 ( 0.000 0.000 -0.495) 0.495 2.086 ( 0.000 0.000 0.457) 0.457 2.103 ( 0.000 0.000 -2.451) 2.451 2.110 ( 0.000 0.000 3.531) 3.531 2.210 ( 0.000 0.000 -3.833) 3.833 2.263 ( 0.000 0.000 0.926) 0.926 2.273 ( 0.000 0.000 -0.091) 0.091 2.289 ( 0.000 0.000 -5.466) 5.466 2.296 ( 0.000 0.000 -3.174) 3.174 3.771 ( 0.000 0.000 1.274) 1.274 3.783 ( 0.000 0.000 0.238) 0.238 3.806 ( 0.000 0.000 1.181) 1.181 3.810 ( 0.000 0.000 0.800) 0.800 4.245 ( 0.000 0.000 4.182) 4.182 4.333 ( 0.000 0.000 3.684) 3.684 4.335 ( 0.000 0.000 -4.300) 4.300 4.400 ( 0.000 0.000 -2.646) 2.646 4.559 ( 0.000 0.000 0.331) 0.331 4.572 ( 0.000 0.000 -0.779) 0.779 4.590 ( 0.000 0.000 0.412) 0.412 4.604 ( 0.000 0.000 -0.853) 0.853 4.805 ( 0.000 0.000 1.179) 1.179 4.843 ( 0.000 0.000 -1.901) 1.901 5.027 ( 0.000 0.000 2.057) 2.057 5.069 ( 0.000 0.000 -1.935) 1.935 5.130 ( 0.000 0.000 0.640) 0.640 5.144 ( 0.000 0.000 -0.519) 0.519 5.334 ( 0.000 0.000 11.589) 11.589 5.427 ( 0.000 0.000 2.737) 2.737 5.449 ( 0.000 0.000 -1.023) 1.023 5.514 ( 0.000 0.000 3.299) 3.299 5.575 ( 0.000 0.000 0.049) 0.049 5.582 ( 0.000 0.000 -11.797) 11.797 5.847 ( 0.000 0.000 7.925) 7.925 5.869 ( 0.000 0.000 -0.551) 0.551 5.879 ( 0.000 0.000 -0.647) 0.647 5.996 ( 0.000 0.000 -6.331) 6.331 6.126 ( 0.000 0.000 2.124) 2.124 6.174 ( 0.000 0.000 -2.631) 2.631 6.375 ( 0.000 0.000 5.042) 5.042 6.554 ( 0.000 0.000 -12.324) 12.324 6.855 ( 0.000 0.000 5.806) 5.806 6.987 ( 0.000 0.000 -6.711) 6.711 7.005 ( 0.000 0.000 -1.165) 1.165 7.052 ( 0.000 0.000 -5.656) 5.656 7.724 ( 0.000 0.000 7.086) 7.086 7.808 ( 0.000 0.000 3.577) 3.577 7.916 ( 0.000 0.000 -3.220) 3.220 7.931 ( 0.000 0.000 -9.168) 9.168 ======================= Grid point 64 (26/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 3.912 0.000 8.356) 9.226 0.915 ( 7.741 0.000 9.451) 12.217 0.917 ( -2.984 0.000 2.759) 4.064 1.035 ( 2.354 0.000 -1.402) 2.740 1.061 ( 2.536 0.000 -0.396) 2.567 1.067 ( 1.263 0.000 -2.225) 2.559 1.085 ( -1.554 0.000 -0.627) 1.675 1.105 ( -3.380 0.000 3.153) 4.622 1.108 ( -1.653 0.000 -1.937) 2.546 1.136 ( -0.581 0.000 1.083) 1.229 1.202 ( 0.476 0.000 -5.194) 5.216 1.231 ( 0.333 0.000 -1.279) 1.322 1.252 ( -0.964 0.000 -2.966) 3.119 1.264 ( -4.051 0.000 -7.064) 8.143 1.379 ( 0.147 0.000 0.351) 0.380 1.386 ( -0.296 0.000 -0.221) 0.369 1.412 ( 0.635 0.000 1.227) 1.382 1.437 ( -1.090 0.000 -0.450) 1.180 1.486 ( 0.083 0.000 2.510) 2.511 1.515 ( -1.766 0.000 1.632) 2.405 1.598 ( 1.133 0.000 -0.320) 1.177 1.608 ( 0.452 0.000 -1.250) 1.329 1.659 ( 0.757 0.000 8.289) 8.323 1.690 ( -0.170 0.000 6.096) 6.098 1.736 ( -0.189 0.000 3.007) 3.013 1.776 ( -2.126 0.000 0.550) 2.196 1.780 ( -0.168 0.000 1.033) 1.047 1.782 ( -0.277 0.000 0.823) 0.869 1.823 ( -0.049 0.000 1.084) 1.085 1.839 ( -1.436 0.000 -0.222) 1.453 1.871 ( 1.300 0.000 0.674) 1.464 1.888 ( -0.045 0.000 -0.589) 0.591 2.033 ( 0.431 0.000 -0.578) 0.721 2.053 ( -1.051 0.000 -0.327) 1.101 2.068 ( 0.491 0.000 0.686) 0.844 2.079 ( -0.389 0.000 -0.246) 0.461 2.085 ( 0.524 0.000 -0.641) 0.828 2.105 ( -0.555 0.000 -1.488) 1.588 2.167 ( 4.363 0.000 -0.252) 4.370 2.231 ( 1.750 0.000 -3.720) 4.111 2.255 ( -2.869 0.000 -4.043) 4.957 2.269 ( 0.363 0.000 0.743) 0.827 2.274 ( -0.037 0.000 0.256) 0.258 2.274 ( -1.685 0.000 -3.868) 4.219 3.774 ( 0.213 0.000 0.986) 1.009 3.779 ( -0.249 0.000 0.499) 0.557 3.810 ( 0.255 0.000 1.162) 1.190 3.812 ( 0.066 0.000 0.935) 0.937 4.239 ( -0.016 0.000 2.969) 2.969 4.265 ( -2.408 0.000 1.199) 2.690 4.388 ( 1.434 0.000 -1.278) 1.921 4.402 ( -0.003 0.000 -1.996) 1.996 4.562 ( 0.233 0.000 -0.009) 0.233 4.568 ( -0.249 0.000 -0.545) 0.599 4.585 ( -0.230 0.000 0.038) 0.233 4.592 ( -0.770 0.000 -0.568) 0.956 4.830 ( 1.672 0.000 0.823) 1.863 4.849 ( 0.186 0.000 -0.688) 0.713 4.973 ( -2.790 0.000 0.702) 2.877 4.990 ( -4.168 0.000 -0.789) 4.242 5.141 ( 0.691 0.000 0.767) 1.033 5.149 ( 0.087 0.000 0.064) 0.108 5.386 ( 4.389 0.000 8.309) 9.397 5.435 ( 0.623 0.000 -0.232) 0.664 5.461 ( -1.370 0.000 -1.728) 2.205 5.480 ( 1.730 0.000 2.145) 2.756 5.507 ( -5.325 0.000 -1.623) 5.567 5.549 ( -3.464 0.000 -2.937) 4.542 5.799 ( -1.718 0.000 0.270) 1.739 5.809 ( -2.647 0.000 -0.783) 2.761 5.899 ( 3.449 0.000 -0.147) 3.452 5.969 ( -2.289 0.000 -5.401) 5.866 6.193 ( 5.844 0.000 9.812) 11.421 6.273 ( -0.803 0.000 4.061) 4.140 6.573 ( 13.933 0.000 -3.623) 14.396 6.682 ( 5.350 0.000 -12.338) 13.448 6.888 ( 2.579 0.000 2.550) 3.627 6.953 ( -2.642 0.000 -3.725) 4.567 7.003 ( 0.345 0.000 -0.598) 0.690 7.037 ( -1.549 0.000 -3.946) 4.239 7.664 ( -2.195 0.000 2.168) 3.086 7.739 ( -6.825 0.000 -3.643) 7.736 7.885 ( 0.306 0.000 -0.071) 0.314 7.913 ( -1.579 0.000 -2.008) 2.554 ======================= Grid point 66 (27/32) ======================= q-point: ( 0.00 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 3.703 9.964) 10.630 0.855 ( 0.000 6.721 8.858) 11.119 0.997 ( 0.000 3.345 -2.692) 4.294 1.010 ( 0.000 1.776 -4.159) 4.523 1.056 ( 0.000 4.976 3.957) 6.358 1.101 ( 0.000 4.010 -0.938) 4.119 1.132 ( 0.000 3.253 -2.554) 4.136 1.134 ( 0.000 0.693 0.990) 1.209 1.146 ( 0.000 1.948 1.818) 2.664 1.184 ( 0.000 0.742 2.318) 2.434 1.211 ( 0.000 0.534 -4.702) 4.732 1.231 ( 0.000 -0.629 0.447) 0.772 1.275 ( 0.000 1.971 -1.273) 2.346 1.302 ( 0.000 -1.207 -3.912) 4.094 1.371 ( 0.000 -1.936 -0.330) 1.963 1.380 ( 0.000 -0.137 -0.655) 0.669 1.419 ( 0.000 1.039 -0.395) 1.111 1.446 ( 0.000 0.617 -1.390) 1.521 1.486 ( 0.000 -1.865 1.483) 2.383 1.514 ( 0.000 -1.883 -0.327) 1.911 1.592 ( 0.000 0.836 0.360) 0.910 1.593 ( 0.000 -0.915 0.112) 0.922 1.630 ( 0.000 -1.788 6.596) 6.834 1.636 ( 0.000 -3.651 2.492) 4.421 1.748 ( 0.000 1.003 2.978) 3.142 1.773 ( 0.000 1.257 0.199) 1.273 1.803 ( 0.000 0.903 1.477) 1.731 1.843 ( 0.000 1.135 0.086) 1.138 1.861 ( 0.000 2.854 2.923) 4.085 1.886 ( 0.000 3.243 -0.417) 3.270 1.891 ( 0.000 2.993 0.444) 3.026 1.937 ( 0.000 2.589 -0.755) 2.696 2.015 ( 0.000 -0.085 0.667) 0.672 2.037 ( 0.000 -2.096 0.283) 2.115 2.042 ( 0.000 -0.993 -0.389) 1.066 2.060 ( 0.000 -1.388 -2.715) 3.050 2.106 ( 0.000 -0.046 3.102) 3.102 2.124 ( 0.000 2.576 0.395) 2.606 2.147 ( 0.000 2.387 -0.787) 2.514 2.190 ( 0.000 -1.612 -3.725) 4.059 2.239 ( 0.000 -2.123 0.785) 2.263 2.249 ( 0.000 -2.351 -0.147) 2.356 2.278 ( 0.000 -0.996 -4.979) 5.078 2.285 ( 0.000 -1.041 -2.887) 3.069 3.761 ( 0.000 -0.911 1.155) 1.471 3.770 ( 0.000 -1.075 0.415) 1.152 3.789 ( 0.000 -1.548 1.520) 2.169 3.799 ( 0.000 -1.039 0.640) 1.220 4.265 ( 0.000 1.756 3.364) 3.795 4.345 ( 0.000 0.746 -4.051) 4.119 4.352 ( 0.000 1.518 2.698) 3.096 4.407 ( 0.000 0.612 -2.488) 2.562 4.568 ( 0.000 0.749 0.009) 0.749 4.570 ( 0.000 0.124 -0.190) 0.226 4.608 ( 0.000 1.419 -0.267) 1.444 4.610 ( 0.000 0.611 -0.464) 0.767 4.767 ( 0.000 -3.127 1.018) 3.289 4.797 ( 0.000 -3.599 -1.436) 3.875 5.010 ( 0.000 -1.458 1.960) 2.443 5.049 ( 0.000 -1.639 -1.708) 2.367 5.144 ( 0.000 -10.469 8.185) 13.289 5.214 ( 0.000 5.008 0.647) 5.049 5.219 ( 0.000 7.333 -0.717) 7.368 5.340 ( 0.000 -10.283 -8.967) 13.644 5.514 ( 0.000 3.014 2.727) 4.064 5.522 ( 0.000 0.891 2.344) 2.507 5.552 ( 0.000 -1.224 -1.014) 1.589 5.571 ( 0.000 -0.592 -1.844) 1.937 5.851 ( 0.000 -0.199 5.958) 5.962 5.876 ( 0.000 0.836 1.386) 1.619 5.936 ( 0.000 4.978 -2.378) 5.517 5.979 ( 0.000 -1.590 -5.131) 5.372 6.138 ( 0.000 0.380 3.513) 3.533 6.219 ( 0.000 1.125 -4.713) 4.846 6.357 ( 0.000 0.367 3.776) 3.794 6.470 ( 0.000 -4.051 -7.429) 8.462 6.920 ( 0.000 3.645 6.721) 7.646 7.011 ( 0.000 1.976 -0.084) 1.977 7.035 ( 0.000 -1.599 -4.983) 5.233 7.108 ( 0.000 9.886 -8.364) 12.949 7.607 ( 0.000 -12.540 4.693) 13.389 7.663 ( 0.000 -13.852 0.385) 13.857 7.830 ( 0.000 -7.059 -0.897) 7.116 7.880 ( 0.000 -4.509 -6.794) 8.154 ======================= Grid point 67 (28/32) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 3.785 3.688 8.812) 10.276 0.957 ( 5.460 4.185 7.652) 10.290 0.978 ( -2.717 4.804 4.720) 7.262 1.035 ( 2.046 0.055 -0.963) 2.262 1.063 ( 0.543 0.984 0.624) 1.285 1.099 ( -3.178 0.653 0.901) 3.367 1.115 ( -0.715 3.755 -1.791) 4.221 1.127 ( 1.267 3.747 -0.445) 3.980 1.145 ( -0.298 2.610 0.332) 2.648 1.155 ( -1.606 2.168 -1.541) 3.107 1.201 ( 0.035 -0.332 -2.569) 2.591 1.234 ( -2.794 -1.142 -3.970) 4.987 1.237 ( 0.652 0.908 -2.725) 2.945 1.273 ( -1.767 0.590 -4.100) 4.503 1.378 ( 0.785 -0.472 0.387) 0.994 1.389 ( 0.290 0.579 -0.906) 1.113 1.421 ( 0.530 0.844 0.820) 1.290 1.445 ( -0.801 0.754 -0.702) 1.305 1.477 ( 0.269 -0.822 1.227) 1.501 1.503 ( -1.296 -1.190 -0.031) 1.760 1.584 ( 0.133 -1.190 -0.137) 1.205 1.590 ( -0.287 -1.418 -0.470) 1.521 1.636 ( 0.313 -2.213 6.001) 6.404 1.645 ( -0.112 -3.222 4.633) 5.645 1.765 ( 1.478 2.602 1.993) 3.595 1.783 ( 0.694 2.356 0.470) 2.501 1.802 ( -0.189 1.431 2.520) 2.904 1.829 ( -1.427 3.239 2.839) 4.537 1.858 ( 0.016 2.555 1.183) 2.816 1.873 ( -1.073 3.294 0.864) 3.570 1.890 ( 0.132 1.555 -0.121) 1.565 1.902 ( -0.675 1.489 -0.809) 1.825 2.021 ( -0.030 -1.317 0.683) 1.484 2.028 ( -0.655 -0.768 0.209) 1.030 2.048 ( 0.496 -1.365 -1.021) 1.775 2.064 ( -0.450 -1.104 -2.329) 2.616 2.131 ( 0.626 2.824 0.094) 2.894 2.136 ( 0.798 1.384 0.877) 1.823 2.173 ( 3.024 0.946 -0.791) 3.266 2.210 ( 1.547 -1.908 -2.422) 3.450 2.239 ( -0.490 -2.256 -0.647) 2.398 2.246 ( -0.123 -2.396 -0.082) 2.400 2.251 ( -1.951 -0.785 -4.515) 4.980 2.262 ( -1.570 -1.352 -2.683) 3.390 3.764 ( 0.227 -0.963 1.112) 1.488 3.769 ( -0.156 -0.904 0.723) 1.168 3.790 ( 0.169 -1.761 1.233) 2.156 3.796 ( -0.267 -1.425 0.753) 1.634 4.264 ( 0.267 2.260 2.312) 3.245 4.289 ( -2.022 2.149 0.587) 3.009 4.396 ( 1.256 0.536 -1.355) 1.924 4.409 ( -0.046 0.458 -1.985) 2.038 4.571 ( 0.300 0.311 0.155) 0.459 4.577 ( 0.511 1.072 -0.348) 1.238 4.589 ( -1.048 0.055 -0.154) 1.061 4.596 ( -0.907 0.980 -0.753) 1.533 4.798 ( 1.948 -2.634 0.777) 3.367 4.814 ( 0.812 -2.862 -0.450) 3.009 4.953 ( -2.935 -2.023 0.607) 3.616 4.963 ( -3.609 -2.895 -0.112) 4.628 5.197 ( 1.400 2.623 2.476) 3.869 5.217 ( -0.406 7.046 0.124) 7.059 5.272 ( 5.286 -3.986 3.060) 7.293 5.366 ( -0.049 -6.341 -4.940) 8.038 5.469 ( -1.920 0.070 1.432) 2.396 5.494 ( -4.472 -0.514 2.568) 5.183 5.522 ( 0.032 0.590 -2.029) 2.113 5.563 ( -1.722 1.113 -3.895) 4.402 5.791 ( 1.276 -1.796 1.517) 2.675 5.829 ( -1.851 1.895 -0.171) 2.654 5.877 ( -0.810 -2.201 -1.131) 2.604 5.938 ( -3.589 -2.690 -4.966) 6.692 6.249 ( 4.920 4.396 8.224) 10.544 6.301 ( -0.714 2.987 4.597) 5.528 6.549 ( 14.257 -3.108 -2.876) 14.873 6.617 ( 9.081 -2.753 -7.679) 12.207 6.846 ( -4.204 -2.390 3.186) 5.791 6.920 ( -6.812 -1.657 -3.619) 7.889 7.109 ( 4.099 6.084 -0.469) 7.351 7.151 ( 1.651 9.865 -4.125) 10.819 7.528 ( -3.047 -13.613 1.046) 13.989 7.592 ( -6.196 -13.561 -4.103) 15.464 7.832 ( 0.713 -5.184 0.186) 5.236 7.859 ( -1.371 -4.664 -2.460) 5.448 ======================= Grid point 69 (29/32) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 0.000 5.677 7.783) 9.634 0.979 ( 0.000 4.712 5.666) 7.369 1.042 ( 0.000 1.548 1.752) 2.338 1.064 ( 0.000 3.247 -0.376) 3.269 1.129 ( 0.000 0.034 3.751) 3.751 1.135 ( 0.000 1.396 4.441) 4.655 1.172 ( 0.000 0.124 0.114) 0.168 1.188 ( 0.000 2.167 -0.624) 2.255 1.211 ( 0.000 -0.006 1.373) 1.373 1.212 ( 0.000 2.817 1.373) 3.134 1.238 ( 0.000 2.209 -4.652) 5.149 1.253 ( 0.000 6.207 -4.353) 7.582 1.277 ( 0.000 -1.098 -0.515) 1.213 1.308 ( 0.000 -2.240 2.584) 3.420 1.347 ( 0.000 3.594 -5.051) 6.200 1.379 ( 0.000 0.461 -3.667) 3.696 1.442 ( 0.000 -2.398 -1.748) 2.968 1.444 ( 0.000 1.444 -0.144) 1.452 1.446 ( 0.000 -1.039 -1.097) 1.511 1.487 ( 0.000 -0.412 -3.830) 3.852 1.547 ( 0.000 -3.083 1.115) 3.278 1.558 ( 0.000 -3.666 2.325) 4.341 1.609 ( 0.000 0.660 1.282) 1.442 1.613 ( 0.000 -0.152 5.676) 5.678 1.783 ( 0.000 1.981 2.469) 3.165 1.810 ( 0.000 1.563 -0.474) 1.634 1.841 ( 0.000 2.735 1.236) 3.002 1.871 ( 0.000 1.812 0.387) 1.853 1.905 ( 0.000 1.603 3.630) 3.968 1.951 ( 0.000 2.757 -0.896) 2.899 1.957 ( 0.000 3.167 -1.422) 3.472 1.979 ( 0.000 0.711 2.745) 2.836 1.996 ( 0.000 -1.673 0.294) 1.699 1.996 ( 0.000 -1.450 0.321) 1.485 2.025 ( 0.000 -1.558 -2.620) 3.048 2.053 ( 0.000 1.805 0.861) 2.000 2.097 ( 0.000 -1.222 -0.369) 1.276 2.139 ( 0.000 -2.143 2.011) 2.939 2.166 ( 0.000 -1.853 -3.191) 3.690 2.176 ( 0.000 2.488 -0.564) 2.551 2.193 ( 0.000 -2.900 0.501) 2.943 2.221 ( 0.000 0.705 -1.868) 1.997 2.255 ( 0.000 -1.065 -3.090) 3.269 2.262 ( 0.000 -1.063 -2.233) 2.473 3.741 ( 0.000 -0.877 1.038) 1.358 3.749 ( 0.000 -1.006 0.325) 1.057 3.758 ( 0.000 -1.080 1.933) 2.214 3.775 ( 0.000 -1.248 0.423) 1.317 4.303 ( 0.000 1.962 1.267) 2.336 4.352 ( 0.000 -0.184 -3.162) 3.167 4.379 ( 0.000 1.096 0.726) 1.314 4.414 ( 0.000 -0.144 -2.367) 2.371 4.578 ( 0.000 0.569 -0.016) 0.569 4.582 ( 0.000 0.603 -0.395) 0.721 4.626 ( 0.000 0.829 0.119) 0.838 4.636 ( 0.000 1.052 -0.803) 1.323 4.715 ( 0.000 -1.579 0.650) 1.708 4.734 ( 0.000 -2.356 -0.891) 2.519 4.934 ( 0.000 -5.937 3.754) 7.025 4.999 ( 0.000 -4.180 -2.014) 4.640 5.013 ( 0.000 -1.417 1.640) 2.167 5.106 ( 0.000 -9.588 -7.831) 12.380 5.344 ( 0.000 6.628 2.006) 6.925 5.391 ( 0.000 7.124 -2.529) 7.560 5.531 ( 0.000 -0.714 1.548) 1.705 5.541 ( 0.000 0.698 1.843) 1.970 5.549 ( 0.000 1.421 -0.421) 1.482 5.571 ( 0.000 0.626 -0.359) 0.722 5.831 ( 0.000 -1.235 2.756) 3.020 5.907 ( 0.000 -0.713 1.298) 1.481 5.938 ( 0.000 1.097 -3.458) 3.628 6.039 ( 0.000 4.695 -6.551) 8.059 6.126 ( 0.000 -0.953 2.595) 2.764 6.159 ( 0.000 -4.137 -1.817) 4.518 6.421 ( 0.000 4.635 3.950) 6.090 6.480 ( 0.000 2.331 -1.695) 2.882 6.918 ( 0.000 -2.208 3.452) 4.098 6.999 ( 0.000 -1.885 -3.592) 4.056 7.075 ( 0.000 -0.242 9.356) 9.359 7.249 ( 0.000 -14.259 -3.606) 14.708 7.331 ( 0.000 4.870 -3.191) 5.822 7.399 ( 0.000 -6.950 -6.105) 9.251 7.686 ( 0.000 -7.115 1.644) 7.302 7.764 ( 0.000 -7.123 -5.690) 9.117 ======================= Grid point 70 (30/32) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 1.922 3.966 6.798) 8.102 1.014 ( -0.607 1.155 3.516) 3.750 1.038 ( 0.289 0.283 1.608) 1.658 1.066 ( -0.051 1.774 4.674) 4.999 1.078 ( -1.054 1.394 2.656) 3.179 1.127 ( -2.312 2.241 4.316) 5.385 1.165 ( 0.876 -0.178 -1.045) 1.375 1.186 ( -0.653 0.001 0.810) 1.040 1.195 ( -0.015 1.576 -0.289) 1.602 1.212 ( -0.725 1.996 1.107) 2.395 1.231 ( -0.048 3.921 -0.599) 3.967 1.242 ( -1.351 2.898 -3.277) 4.578 1.271 ( 0.605 3.103 -3.455) 4.683 1.303 ( -1.950 3.652 -3.621) 5.501 1.365 ( 3.183 -0.211 -0.455) 3.223 1.402 ( 1.212 0.522 -3.672) 3.902 1.431 ( -0.766 -0.359 0.564) 1.017 1.450 ( -0.408 -1.276 -2.620) 2.943 1.465 ( 0.963 -0.567 -1.818) 2.134 1.476 ( -0.466 -0.379 -2.181) 2.263 1.548 ( 0.250 -2.169 1.206) 2.494 1.572 ( -1.706 -0.202 2.667) 3.172 1.581 ( 1.327 -2.559 2.040) 3.531 1.608 ( -0.949 -1.088 2.889) 3.230 1.818 ( 2.056 2.649 2.191) 4.005 1.844 ( 0.156 2.696 2.588) 3.740 1.847 ( 2.467 3.035 1.050) 4.049 1.882 ( 1.108 1.435 0.407) 1.858 1.906 ( -1.341 2.577 1.470) 3.255 1.919 ( -2.083 1.693 0.087) 2.685 1.936 ( -0.814 2.267 2.071) 3.177 1.944 ( -0.993 2.270 0.382) 2.507 2.005 ( 0.899 0.148 0.665) 1.128 2.018 ( 0.483 -1.596 -0.381) 1.711 2.022 ( 0.426 -0.783 -0.329) 0.950 2.050 ( -1.455 0.411 -3.067) 3.420 2.124 ( 2.215 -2.097 1.599) 3.444 2.150 ( 0.224 -2.783 2.092) 3.489 2.174 ( 0.611 -1.811 -1.687) 2.549 2.181 ( -0.099 -1.457 0.925) 1.729 2.194 ( 0.770 -0.476 -2.478) 2.638 2.218 ( -0.328 1.074 -1.520) 1.890 2.231 ( -1.356 -0.869 -3.761) 4.092 2.245 ( -1.360 -0.440 -3.320) 3.615 3.743 ( 0.202 -0.875 1.175) 1.478 3.751 ( -0.253 -0.773 0.925) 1.232 3.754 ( 0.163 -1.571 1.189) 1.977 3.766 ( -0.649 -1.428 0.527) 1.655 4.313 ( 0.832 2.527 0.730) 2.759 4.335 ( -0.983 2.249 -0.786) 2.577 4.396 ( 0.868 -0.701 -1.303) 1.715 4.410 ( -0.368 -0.544 -2.130) 2.229 4.578 ( 0.160 0.567 0.169) 0.612 4.587 ( -0.126 0.305 -0.591) 0.677 4.604 ( -0.521 0.830 0.127) 0.988 4.617 ( -1.092 0.570 -0.993) 1.582 4.754 ( 2.289 -1.174 0.663) 2.656 4.766 ( 1.722 -1.485 -0.216) 2.285 4.878 ( -2.452 -4.687 1.066) 5.396 4.895 ( -3.568 -3.913 -0.549) 5.324 5.162 ( 8.585 -1.488 1.206) 8.796 5.233 ( 6.917 -4.988 -5.546) 10.173 5.352 ( -0.452 5.337 1.406) 5.537 5.385 ( -3.558 5.302 -1.389) 6.534 5.465 ( -3.703 1.035 0.556) 3.885 5.480 ( -4.734 1.801 0.110) 5.066 5.541 ( 0.491 0.963 -1.208) 1.621 5.574 ( -0.808 -0.039 -2.518) 2.645 5.747 ( 0.708 -1.421 2.469) 2.935 5.813 ( -4.674 -2.930 -3.778) 6.686 5.853 ( -3.246 -0.033 0.662) 3.313 5.894 ( -5.337 -1.902 -2.910) 6.370 6.313 ( 7.649 2.676 5.523) 9.806 6.376 ( 3.478 2.804 0.561) 4.503 6.506 ( 10.455 0.746 4.122) 11.263 6.603 ( 7.126 -0.402 -3.958) 8.162 6.820 ( -5.688 -0.559 3.217) 6.559 6.885 ( -6.985 -1.394 -1.863) 7.362 7.118 ( 1.017 -10.269 5.239) 11.573 7.182 ( -4.846 -18.415 1.688) 19.117 7.354 ( 2.508 9.497 -6.294) 11.666 7.397 ( -0.684 1.800 -8.147) 8.371 7.703 ( 1.322 -7.584 0.167) 7.700 7.741 ( -1.724 -7.315 -3.513) 8.296 ======================= Grid point 72 (31/32) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.000 -0.407 4.669) 4.687 1.026 ( 0.000 0.407 4.669) 4.687 1.076 ( 0.000 -2.539 2.506) 3.567 1.076 ( 0.000 2.539 2.506) 3.567 1.137 ( 0.000 -0.306 3.092) 3.107 1.137 ( 0.000 0.306 3.092) 3.107 1.173 ( 0.000 -1.961 3.266) 3.809 1.173 ( 0.000 1.961 3.266) 3.809 1.239 ( 0.000 -2.093 -0.992) 2.316 1.239 ( 0.000 2.093 -0.992) 2.316 1.254 ( 0.000 -1.358 1.210) 1.819 1.254 ( 0.000 1.358 1.210) 1.819 1.309 ( 0.000 -1.599 -3.541) 3.885 1.309 ( 0.000 1.599 -3.541) 3.885 1.404 ( 0.000 -0.143 -5.025) 5.027 1.404 ( 0.000 0.143 -5.025) 5.027 1.420 ( 0.000 -0.789 -3.476) 3.564 1.420 ( 0.000 0.789 -3.476) 3.564 1.473 ( 0.000 -1.559 -1.897) 2.455 1.473 ( 0.000 1.559 -1.897) 2.455 1.509 ( 0.000 -0.518 3.697) 3.733 1.509 ( 0.000 0.518 3.697) 3.733 1.614 ( 0.000 -0.098 2.043) 2.046 1.614 ( 0.000 0.098 2.043) 2.046 1.815 ( 0.000 -0.997 0.691) 1.212 1.815 ( 0.000 0.997 0.691) 1.212 1.888 ( 0.000 -1.050 0.870) 1.364 1.888 ( 0.000 1.050 0.870) 1.364 1.940 ( 0.000 -2.521 4.467) 5.129 1.940 ( 0.000 2.521 4.467) 5.129 1.977 ( 0.000 -0.145 0.035) 0.149 1.977 ( 0.000 0.145 0.035) 0.149 1.986 ( 0.000 -0.375 -2.475) 2.503 1.986 ( 0.000 0.375 -2.475) 2.503 2.052 ( 0.000 -2.688 -1.438) 3.049 2.052 ( 0.000 2.688 -1.438) 3.049 2.095 ( 0.000 -2.124 1.921) 2.864 2.095 ( 0.000 2.124 1.921) 2.864 2.153 ( 0.000 -0.800 -1.153) 1.404 2.153 ( 0.000 0.800 -1.153) 1.404 2.215 ( 0.000 -1.360 -2.145) 2.540 2.215 ( 0.000 1.360 -2.145) 2.540 2.249 ( 0.000 -0.248 -1.408) 1.430 2.249 ( 0.000 0.248 -1.408) 1.430 3.734 ( 0.000 -0.247 1.097) 1.124 3.734 ( 0.000 0.247 1.097) 1.124 3.756 ( 0.000 -0.598 0.645) 0.880 3.756 ( 0.000 0.598 0.645) 0.880 4.337 ( 0.000 -1.361 -1.231) 1.835 4.337 ( 0.000 1.361 -1.231) 1.835 4.399 ( 0.000 -1.113 -1.561) 1.917 4.399 ( 0.000 1.113 -1.561) 1.917 4.587 ( 0.000 -0.197 -0.212) 0.289 4.587 ( 0.000 0.197 -0.212) 0.289 4.638 ( 0.000 -0.462 -0.290) 0.546 4.638 ( 0.000 0.462 -0.290) 0.546 4.710 ( 0.000 -0.466 -0.139) 0.486 4.710 ( 0.000 0.466 -0.139) 0.486 4.897 ( 0.000 -2.987 -1.226) 3.229 4.897 ( 0.000 2.987 -1.226) 3.229 5.015 ( 0.000 -1.489 -1.272) 1.959 5.015 ( 0.000 1.489 -1.272) 1.959 5.435 ( 0.000 -2.110 0.907) 2.296 5.435 ( 0.000 2.110 0.907) 2.296 5.540 ( 0.000 -0.850 1.267) 1.526 5.540 ( 0.000 0.850 1.267) 1.526 5.576 ( 0.000 -0.727 -1.283) 1.474 5.576 ( 0.000 0.727 -1.283) 1.474 5.839 ( 0.000 -2.566 -1.208) 2.836 5.839 ( 0.000 2.566 -1.208) 2.836 6.053 ( 0.000 -5.049 -3.137) 5.944 6.053 ( 0.000 5.049 -3.137) 5.944 6.117 ( 0.000 -0.386 1.619) 1.664 6.117 ( 0.000 0.386 1.619) 1.664 6.485 ( 0.000 -1.847 2.126) 2.816 6.485 ( 0.000 1.847 2.126) 2.816 6.927 ( 0.000 -5.800 1.042) 5.893 6.927 ( 0.000 5.800 1.042) 5.893 7.026 ( 0.000 -0.378 2.574) 2.601 7.026 ( 0.000 0.378 2.574) 2.601 7.421 ( 0.000 -2.352 -4.075) 4.706 7.421 ( 0.000 2.352 -4.075) 4.706 7.629 ( 0.000 -4.327 -3.502) 5.567 7.629 ( 0.000 4.327 -3.502) 5.567 ======================= Grid point 74 (32/32) ======================= q-point: ( 0.33 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 5.98e-04 5.98e-04 5.98e-04 5.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -0.295 -1.994 3.214) 3.794 1.022 ( -0.295 1.994 3.214) 3.794 1.037 ( -1.821 -1.095 2.430) 3.228 1.037 ( -1.821 1.095 2.430) 3.228 1.132 ( 0.697 -2.372 3.577) 4.348 1.132 ( 0.697 2.372 3.577) 4.348 1.167 ( -1.459 -1.408 4.308) 4.762 1.167 ( -1.459 1.408 4.308) 4.762 1.234 ( 0.369 -0.936 -0.940) 1.377 1.234 ( 0.369 0.936 -0.940) 1.377 1.251 ( -0.681 -0.952 -0.674) 1.350 1.251 ( -0.681 0.952 -0.674) 1.350 1.353 ( 2.361 -1.859 -1.247) 3.253 1.353 ( 2.361 1.859 -1.247) 3.253 1.394 ( -1.659 -2.182 -1.661) 3.205 1.394 ( -1.659 2.182 -1.661) 3.205 1.418 ( 1.697 -2.133 -5.289) 5.950 1.418 ( 1.697 2.133 -5.289) 5.950 1.463 ( -1.315 -1.778 -3.128) 3.831 1.463 ( -1.315 1.778 -3.128) 3.831 1.540 ( 2.049 -1.469 2.709) 3.701 1.540 ( 2.049 1.469 2.709) 3.701 1.585 ( -1.835 -1.241 1.903) 2.920 1.585 ( -1.835 1.241 1.903) 2.920 1.859 ( 2.316 -1.216 0.802) 2.736 1.859 ( 2.316 1.216 0.802) 2.736 1.891 ( -0.079 -1.323 1.553) 2.042 1.891 ( -0.079 1.323 1.553) 2.042 1.943 ( -0.007 -2.080 0.535) 2.148 1.943 ( -0.007 2.080 0.535) 2.148 1.958 ( 0.109 -1.009 1.959) 2.206 1.958 ( 0.109 1.009 1.959) 2.206 2.010 ( 0.638 -0.091 -0.318) 0.718 2.010 ( 0.638 0.091 -0.318) 0.718 2.027 ( -1.327 -3.094 -0.194) 3.372 2.027 ( -1.327 3.094 -0.194) 3.372 2.114 ( 1.133 -1.308 0.594) 1.830 2.114 ( 1.133 1.308 0.594) 1.830 2.140 ( -1.040 -0.524 -0.476) 1.258 2.140 ( -1.040 0.524 -0.476) 1.258 2.218 ( 0.386 -0.935 -2.550) 2.744 2.218 ( 0.386 0.935 -2.550) 2.744 2.235 ( -0.975 -0.625 -2.171) 2.461 2.235 ( -0.975 0.625 -2.171) 2.461 3.736 ( 0.232 -0.231 1.004) 1.056 3.736 ( 0.232 0.231 1.004) 1.056 3.746 ( -0.620 -0.445 0.787) 1.096 3.746 ( -0.620 0.445 0.787) 1.096 4.357 ( 1.415 -1.396 -1.304) 2.377 4.357 ( 1.415 1.396 -1.304) 2.377 4.387 ( -1.032 -1.249 -1.467) 2.186 4.387 ( -1.032 1.249 -1.467) 2.186 4.591 ( 0.453 -0.395 -0.242) 0.648 4.591 ( 0.453 0.395 -0.242) 0.648 4.612 ( -1.348 -0.538 -0.360) 1.495 4.612 ( -1.348 0.538 -0.360) 1.495 4.755 ( 3.034 -0.502 0.059) 3.076 4.755 ( 3.034 0.502 0.059) 3.076 4.831 ( -3.500 -1.133 -0.231) 3.686 4.831 ( -3.500 1.133 -0.231) 3.686 5.166 ( 10.237 -1.801 -2.354) 10.657 5.166 ( 10.237 1.801 -2.354) 10.657 5.393 ( -6.767 -0.709 -0.872) 6.860 5.393 ( -6.767 0.709 -0.872) 6.860 5.530 ( 0.255 -1.610 0.039) 1.630 5.530 ( 0.255 1.610 0.039) 1.630 5.553 ( -0.676 -1.134 -0.029) 1.321 5.553 ( -0.676 1.134 -0.029) 1.321 5.779 ( -1.553 -2.695 0.213) 3.118 5.779 ( -1.553 2.695 0.213) 3.118 5.849 ( -7.516 -1.472 -2.311) 8.000 5.849 ( -7.516 1.472 -2.311) 8.000 6.376 ( 12.349 -2.927 2.295) 12.897 6.376 ( 12.349 2.927 2.295) 12.897 6.559 ( 0.244 -3.652 2.088) 4.213 6.559 ( 0.244 3.652 2.088) 4.213 6.847 ( -1.222 -4.596 1.300) 4.930 6.847 ( -1.222 4.596 1.300) 4.930 6.955 ( -6.173 -2.076 0.607) 6.541 6.955 ( -6.173 2.076 0.607) 6.541 7.499 ( 5.117 -2.944 -3.526) 6.876 7.499 ( 5.117 2.944 -3.526) 6.876 7.597 ( -2.901 -3.749 -3.568) 5.933 7.597 ( -2.901 3.749 -3.568) 5.933 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10584 10.0 55.402 69.569 93.376 0.000 0.000 -0.000 3/10584 20.0 12.462 16.157 25.469 0.000 0.000 -0.000 3/10584 30.0 6.242 8.413 13.882 0.000 0.000 -0.000 3/10584 40.0 3.771 5.135 8.614 0.000 0.000 -0.000 3/10584 50.0 2.487 3.377 5.702 0.000 0.000 -0.000 3/10584 60.0 1.770 2.391 4.046 0.000 0.000 -0.000 3/10584 70.0 1.342 1.805 3.055 0.000 0.000 -0.000 3/10584 80.0 1.068 1.433 2.425 0.000 0.000 -0.000 3/10584 90.0 0.884 1.184 2.000 0.000 0.000 -0.000 3/10584 100.0 0.752 1.006 1.698 0.000 0.000 -0.000 3/10584 110.0 0.655 0.875 1.474 0.000 0.000 -0.000 3/10584 120.0 0.580 0.775 1.303 0.000 0.000 -0.000 3/10584 130.0 0.521 0.696 1.168 0.000 0.000 -0.000 3/10584 140.0 0.473 0.632 1.059 0.000 0.000 -0.000 3/10584 150.0 0.433 0.579 0.970 0.000 0.000 -0.000 3/10584 160.0 0.400 0.534 0.894 0.000 0.000 -0.000 3/10584 170.0 0.371 0.496 0.830 0.000 0.000 -0.000 3/10584 180.0 0.347 0.464 0.775 0.000 0.000 -0.000 3/10584 190.0 0.326 0.435 0.727 0.000 0.000 -0.000 3/10584 200.0 0.307 0.410 0.685 0.000 0.000 -0.000 3/10584 210.0 0.290 0.388 0.647 0.000 0.000 -0.000 3/10584 220.0 0.275 0.368 0.614 0.000 0.000 -0.000 3/10584 230.0 0.262 0.350 0.584 0.000 0.000 -0.000 3/10584 240.0 0.250 0.334 0.557 0.000 0.000 -0.000 3/10584 250.0 0.239 0.320 0.532 0.000 0.000 -0.000 3/10584 260.0 0.229 0.306 0.509 0.000 0.000 -0.000 3/10584 270.0 0.220 0.294 0.489 0.000 0.000 -0.000 3/10584 280.0 0.211 0.283 0.470 0.000 0.000 -0.000 3/10584 290.0 0.203 0.272 0.452 0.000 0.000 -0.000 3/10584 300.0 0.196 0.262 0.436 0.000 0.000 -0.000 3/10584 310.0 0.189 0.253 0.421 0.000 0.000 -0.000 3/10584 320.0 0.183 0.245 0.407 0.000 0.000 -0.000 3/10584 330.0 0.177 0.237 0.394 0.000 0.000 -0.000 3/10584 340.0 0.172 0.230 0.382 0.000 0.000 -0.000 3/10584 350.0 0.167 0.223 0.370 0.000 0.000 -0.000 3/10584 360.0 0.162 0.216 0.359 0.000 0.000 -0.000 3/10584 370.0 0.157 0.210 0.349 0.000 0.000 -0.000 3/10584 380.0 0.153 0.205 0.340 0.000 0.000 -0.000 3/10584 390.0 0.149 0.199 0.331 0.000 0.000 -0.000 3/10584 400.0 0.145 0.194 0.322 0.000 0.000 -0.000 3/10584 410.0 0.141 0.189 0.314 0.000 0.000 -0.000 3/10584 420.0 0.138 0.184 0.306 0.000 0.000 -0.000 3/10584 430.0 0.135 0.180 0.299 0.000 0.000 -0.000 3/10584 440.0 0.131 0.176 0.292 0.000 0.000 -0.000 3/10584 450.0 0.128 0.172 0.285 0.000 0.000 -0.000 3/10584 460.0 0.125 0.168 0.279 0.000 0.000 -0.000 3/10584 470.0 0.123 0.164 0.272 0.000 0.000 -0.000 3/10584 480.0 0.120 0.161 0.267 0.000 0.000 -0.000 3/10584 490.0 0.118 0.157 0.261 0.000 0.000 -0.000 3/10584 500.0 0.115 0.154 0.256 0.000 0.000 -0.000 3/10584 510.0 0.113 0.151 0.250 0.000 0.000 -0.000 3/10584 520.0 0.111 0.148 0.246 0.000 0.000 -0.000 3/10584 530.0 0.109 0.145 0.241 0.000 0.000 -0.000 3/10584 540.0 0.106 0.142 0.236 0.000 0.000 -0.000 3/10584 550.0 0.104 0.140 0.232 0.000 0.000 -0.000 3/10584 560.0 0.103 0.137 0.228 0.000 0.000 -0.000 3/10584 570.0 0.101 0.135 0.224 0.000 0.000 -0.000 3/10584 580.0 0.099 0.132 0.220 0.000 0.000 -0.000 3/10584 590.0 0.097 0.130 0.216 0.000 0.000 -0.000 3/10584 600.0 0.096 0.128 0.212 0.000 0.000 -0.000 3/10584 610.0 0.094 0.126 0.209 0.000 0.000 -0.000 3/10584 620.0 0.092 0.124 0.205 0.000 0.000 -0.000 3/10584 630.0 0.091 0.122 0.202 0.000 0.000 -0.000 3/10584 640.0 0.090 0.120 0.199 0.000 0.000 -0.000 3/10584 650.0 0.088 0.118 0.196 0.000 0.000 -0.000 3/10584 660.0 0.087 0.116 0.193 0.000 0.000 -0.000 3/10584 670.0 0.085 0.114 0.190 0.000 0.000 -0.000 3/10584 680.0 0.084 0.113 0.187 0.000 0.000 -0.000 3/10584 690.0 0.083 0.111 0.184 0.000 0.000 -0.000 3/10584 700.0 0.082 0.109 0.181 0.000 0.000 -0.000 3/10584 710.0 0.081 0.108 0.179 0.000 0.000 -0.000 3/10584 720.0 0.079 0.106 0.176 0.000 0.000 -0.000 3/10584 730.0 0.078 0.105 0.174 0.000 0.000 -0.000 3/10584 740.0 0.077 0.103 0.171 0.000 0.000 -0.000 3/10584 750.0 0.076 0.102 0.169 0.000 0.000 -0.000 3/10584 760.0 0.075 0.101 0.167 0.000 0.000 -0.000 3/10584 770.0 0.074 0.099 0.165 0.000 0.000 -0.000 3/10584 780.0 0.073 0.098 0.163 0.000 0.000 -0.000 3/10584 790.0 0.072 0.097 0.160 0.000 0.000 -0.000 3/10584 800.0 0.071 0.096 0.158 0.000 0.000 -0.000 3/10584 810.0 0.071 0.094 0.156 0.000 0.000 -0.000 3/10584 820.0 0.070 0.093 0.155 0.000 0.000 -0.000 3/10584 830.0 0.069 0.092 0.153 0.000 0.000 -0.000 3/10584 840.0 0.068 0.091 0.151 0.000 0.000 -0.000 3/10584 850.0 0.067 0.090 0.149 0.000 0.000 -0.000 3/10584 860.0 0.066 0.089 0.147 0.000 0.000 -0.000 3/10584 870.0 0.066 0.088 0.146 0.000 0.000 -0.000 3/10584 880.0 0.065 0.087 0.144 0.000 0.000 -0.000 3/10584 890.0 0.064 0.086 0.142 0.000 0.000 -0.000 3/10584 900.0 0.063 0.085 0.141 0.000 0.000 -0.000 3/10584 910.0 0.063 0.084 0.139 0.000 0.000 -0.000 3/10584 920.0 0.062 0.083 0.138 0.000 0.000 -0.000 3/10584 930.0 0.061 0.082 0.136 0.000 0.000 -0.000 3/10584 940.0 0.061 0.081 0.135 0.000 0.000 -0.000 3/10584 950.0 0.060 0.080 0.133 0.000 0.000 -0.000 3/10584 960.0 0.059 0.080 0.132 0.000 0.000 -0.000 3/10584 970.0 0.059 0.079 0.130 0.000 0.000 -0.000 3/10584 980.0 0.058 0.078 0.129 0.000 0.000 -0.000 3/10584 990.0 0.058 0.077 0.128 0.000 0.000 -0.000 3/10584 1000.0 0.057 0.076 0.127 0.000 0.000 -0.000 3/10584 Thermal conductivity related properties were written into "kappa-m367.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:31:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|