----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:32:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.120346300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.120346300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.253202560000000 Atomic positions (fractional): *1 Na 0.40745011535530 0.19634810977238 0.02887314804849 22.990 2 Na 0.19634810977238 0.59254988464470 0.97112685195151 22.990 3 Na 0.80365189022762 0.40745011535530 0.97112685195151 22.990 4 Na 0.59254988464470 0.80365189022762 0.02887314804849 22.990 5 Na 0.09254988464470 0.69634810977238 0.47112685195151 22.990 6 Na 0.90745011535530 0.30365189022762 0.47112685195151 22.990 7 Na 0.69634810977238 0.90745011535530 0.52887314804849 22.990 8 Na 0.30365189022762 0.09254988464470 0.52887314804849 22.990 *9 Se 0.59772396610118 0.25595021881521 0.69116862786529 78.960 10 Se 0.40227603389882 0.74404978118479 0.69116862786529 78.960 11 Se 0.75595021881521 0.09772396610118 0.19116862786529 78.960 12 Se 0.09772396610118 0.24404978118479 0.80883137213471 78.960 13 Se 0.90227603389882 0.75595021881521 0.80883137213471 78.960 14 Se 0.24404978118479 0.90227603389882 0.19116862786529 78.960 15 Se 0.74404978118479 0.59772396610118 0.30883137213471 78.960 16 Se 0.25595021881521 0.40227603389882 0.30883137213471 78.960 *17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.120346300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.120346300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.253202560000000 Atomic positions (fractional): *1 Na 0.40745011535530 0.19634810977238 0.02887314804849 22.990 > 1 2 Na 0.19634810977238 0.59254988464470 0.97112685195151 22.990 > 2 3 Na 0.80365189022762 0.40745011535530 0.97112685195151 22.990 > 3 4 Na 0.59254988464470 0.80365189022762 0.02887314804849 22.990 > 4 5 Na 0.09254988464470 0.69634810977238 0.47112685195151 22.990 > 5 6 Na 0.90745011535530 0.30365189022762 0.47112685195151 22.990 > 6 7 Na 0.69634810977238 0.90745011535530 0.52887314804849 22.990 > 7 8 Na 0.30365189022762 0.09254988464470 0.52887314804849 22.990 > 8 *9 Se 0.59772396610118 0.25595021881521 0.69116862786529 78.960 > 9 10 Se 0.40227603389882 0.74404978118479 0.69116862786529 78.960 > 10 11 Se 0.75595021881521 0.09772396610118 0.19116862786529 78.960 > 11 12 Se 0.09772396610118 0.24404978118479 0.80883137213471 78.960 > 12 13 Se 0.90227603389882 0.75595021881521 0.80883137213471 78.960 > 13 14 Se 0.24404978118479 0.90227603389882 0.19116862786529 78.960 > 14 15 Se 0.74404978118479 0.59772396610118 0.30883137213471 78.960 > 15 16 Se 0.25595021881521 0.40227603389882 0.30883137213471 78.960 > 16 *17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 17 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.240692599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.240692599999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.506405120000000 Atomic positions (fractional): *1 Na 0.20372505767765 0.09817405488619 0.01443657402425 22.990 > 1 2 Na 0.70372505767765 0.09817405488619 0.01443657402425 22.990 > 1 3 Na 0.20372505767765 0.59817405488619 0.01443657402425 22.990 > 1 4 Na 0.70372505767765 0.59817405488619 0.01443657402425 22.990 > 1 5 Na 0.20372505767765 0.09817405488619 0.51443657402425 22.990 > 1 6 Na 0.70372505767765 0.09817405488619 0.51443657402425 22.990 > 1 7 Na 0.20372505767765 0.59817405488619 0.51443657402425 22.990 > 1 8 Na 0.70372505767765 0.59817405488619 0.51443657402425 22.990 > 1 9 Na 0.09817405488619 0.29627494232235 0.48556342597575 22.990 > 2 10 Na 0.59817405488619 0.29627494232235 0.48556342597575 22.990 > 2 11 Na 0.09817405488619 0.79627494232235 0.48556342597575 22.990 > 2 12 Na 0.59817405488619 0.79627494232235 0.48556342597575 22.990 > 2 13 Na 0.09817405488619 0.29627494232235 0.98556342597575 22.990 > 2 14 Na 0.59817405488619 0.29627494232235 0.98556342597575 22.990 > 2 15 Na 0.09817405488619 0.79627494232235 0.98556342597575 22.990 > 2 16 Na 0.59817405488619 0.79627494232235 0.98556342597575 22.990 > 2 17 Na 0.40182594511381 0.20372505767765 0.48556342597575 22.990 > 3 18 Na 0.90182594511381 0.20372505767765 0.48556342597575 22.990 > 3 19 Na 0.40182594511381 0.70372505767765 0.48556342597575 22.990 > 3 20 Na 0.90182594511381 0.70372505767765 0.48556342597575 22.990 > 3 21 Na 0.40182594511381 0.20372505767765 0.98556342597575 22.990 > 3 22 Na 0.90182594511381 0.20372505767765 0.98556342597575 22.990 > 3 23 Na 0.40182594511381 0.70372505767765 0.98556342597575 22.990 > 3 24 Na 0.90182594511381 0.70372505767765 0.98556342597575 22.990 > 3 25 Na 0.29627494232235 0.40182594511381 0.01443657402425 22.990 > 4 26 Na 0.79627494232235 0.40182594511381 0.01443657402425 22.990 > 4 27 Na 0.29627494232235 0.90182594511381 0.01443657402425 22.990 > 4 28 Na 0.79627494232235 0.90182594511381 0.01443657402425 22.990 > 4 29 Na 0.29627494232235 0.40182594511381 0.51443657402425 22.990 > 4 30 Na 0.79627494232235 0.40182594511381 0.51443657402425 22.990 > 4 31 Na 0.29627494232235 0.90182594511381 0.51443657402425 22.990 > 4 32 Na 0.79627494232235 0.90182594511381 0.51443657402425 22.990 > 4 33 Na 0.04627494232235 0.34817405488619 0.23556342597575 22.990 > 5 34 Na 0.54627494232235 0.34817405488619 0.23556342597575 22.990 > 5 35 Na 0.04627494232235 0.84817405488619 0.23556342597575 22.990 > 5 36 Na 0.54627494232235 0.84817405488619 0.23556342597575 22.990 > 5 37 Na 0.04627494232235 0.34817405488619 0.73556342597575 22.990 > 5 38 Na 0.54627494232235 0.34817405488619 0.73556342597575 22.990 > 5 39 Na 0.04627494232235 0.84817405488619 0.73556342597575 22.990 > 5 40 Na 0.54627494232235 0.84817405488619 0.73556342597575 22.990 > 5 41 Na 0.45372505767765 0.15182594511381 0.23556342597575 22.990 > 6 42 Na 0.95372505767765 0.15182594511381 0.23556342597575 22.990 > 6 43 Na 0.45372505767765 0.65182594511381 0.23556342597575 22.990 > 6 44 Na 0.95372505767765 0.65182594511381 0.23556342597575 22.990 > 6 45 Na 0.45372505767765 0.15182594511381 0.73556342597575 22.990 > 6 46 Na 0.95372505767765 0.15182594511381 0.73556342597575 22.990 > 6 47 Na 0.45372505767765 0.65182594511381 0.73556342597575 22.990 > 6 48 Na 0.95372505767765 0.65182594511381 0.73556342597575 22.990 > 6 49 Na 0.34817405488619 0.45372505767765 0.26443657402425 22.990 > 7 50 Na 0.84817405488619 0.45372505767765 0.26443657402425 22.990 > 7 51 Na 0.34817405488619 0.95372505767765 0.26443657402425 22.990 > 7 52 Na 0.84817405488619 0.95372505767765 0.26443657402425 22.990 > 7 53 Na 0.34817405488619 0.45372505767765 0.76443657402425 22.990 > 7 54 Na 0.84817405488619 0.45372505767765 0.76443657402425 22.990 > 7 55 Na 0.34817405488619 0.95372505767765 0.76443657402425 22.990 > 7 56 Na 0.84817405488619 0.95372505767765 0.76443657402425 22.990 > 7 57 Na 0.15182594511381 0.04627494232235 0.26443657402425 22.990 > 8 58 Na 0.65182594511381 0.04627494232235 0.26443657402425 22.990 > 8 59 Na 0.15182594511381 0.54627494232235 0.26443657402425 22.990 > 8 60 Na 0.65182594511381 0.54627494232235 0.26443657402425 22.990 > 8 61 Na 0.15182594511381 0.04627494232235 0.76443657402425 22.990 > 8 62 Na 0.65182594511381 0.04627494232235 0.76443657402425 22.990 > 8 63 Na 0.15182594511381 0.54627494232235 0.76443657402425 22.990 > 8 64 Na 0.65182594511381 0.54627494232235 0.76443657402425 22.990 > 8 *65 Se 0.29886198305059 0.12797510940761 0.34558431393264 78.960 > 9 66 Se 0.79886198305059 0.12797510940761 0.34558431393264 78.960 > 9 67 Se 0.29886198305059 0.62797510940761 0.34558431393264 78.960 > 9 68 Se 0.79886198305059 0.62797510940761 0.34558431393264 78.960 > 9 69 Se 0.29886198305059 0.12797510940761 0.84558431393264 78.960 > 9 70 Se 0.79886198305059 0.12797510940761 0.84558431393264 78.960 > 9 71 Se 0.29886198305059 0.62797510940761 0.84558431393264 78.960 > 9 72 Se 0.79886198305059 0.62797510940761 0.84558431393264 78.960 > 9 73 Se 0.20113801694941 0.37202489059239 0.34558431393264 78.960 > 10 74 Se 0.70113801694941 0.37202489059239 0.34558431393264 78.960 > 10 75 Se 0.20113801694941 0.87202489059239 0.34558431393264 78.960 > 10 76 Se 0.70113801694941 0.87202489059239 0.34558431393264 78.960 > 10 77 Se 0.20113801694941 0.37202489059239 0.84558431393264 78.960 > 10 78 Se 0.70113801694941 0.37202489059239 0.84558431393264 78.960 > 10 79 Se 0.20113801694941 0.87202489059239 0.84558431393264 78.960 > 10 80 Se 0.70113801694941 0.87202489059239 0.84558431393264 78.960 > 10 81 Se 0.37797510940761 0.04886198305059 0.09558431393264 78.960 > 11 82 Se 0.87797510940761 0.04886198305059 0.09558431393264 78.960 > 11 83 Se 0.37797510940761 0.54886198305059 0.09558431393264 78.960 > 11 84 Se 0.87797510940761 0.54886198305059 0.09558431393264 78.960 > 11 85 Se 0.37797510940761 0.04886198305059 0.59558431393264 78.960 > 11 86 Se 0.87797510940761 0.04886198305059 0.59558431393264 78.960 > 11 87 Se 0.37797510940761 0.54886198305059 0.59558431393264 78.960 > 11 88 Se 0.87797510940761 0.54886198305059 0.59558431393264 78.960 > 11 89 Se 0.04886198305059 0.12202489059239 0.40441568606736 78.960 > 12 90 Se 0.54886198305059 0.12202489059239 0.40441568606736 78.960 > 12 91 Se 0.04886198305059 0.62202489059239 0.40441568606736 78.960 > 12 92 Se 0.54886198305059 0.62202489059239 0.40441568606736 78.960 > 12 93 Se 0.04886198305059 0.12202489059239 0.90441568606736 78.960 > 12 94 Se 0.54886198305059 0.12202489059239 0.90441568606736 78.960 > 12 95 Se 0.04886198305059 0.62202489059239 0.90441568606736 78.960 > 12 96 Se 0.54886198305059 0.62202489059239 0.90441568606736 78.960 > 12 97 Se 0.45113801694941 0.37797510940761 0.40441568606736 78.960 > 13 98 Se 0.95113801694941 0.37797510940761 0.40441568606736 78.960 > 13 99 Se 0.45113801694941 0.87797510940761 0.40441568606736 78.960 > 13 100 Se 0.95113801694941 0.87797510940761 0.40441568606736 78.960 > 13 101 Se 0.45113801694941 0.37797510940761 0.90441568606736 78.960 > 13 102 Se 0.95113801694941 0.37797510940761 0.90441568606736 78.960 > 13 103 Se 0.45113801694941 0.87797510940761 0.90441568606736 78.960 > 13 104 Se 0.95113801694941 0.87797510940761 0.90441568606736 78.960 > 13 105 Se 0.12202489059239 0.45113801694941 0.09558431393264 78.960 > 14 106 Se 0.62202489059239 0.45113801694941 0.09558431393264 78.960 > 14 107 Se 0.12202489059239 0.95113801694941 0.09558431393264 78.960 > 14 108 Se 0.62202489059239 0.95113801694941 0.09558431393264 78.960 > 14 109 Se 0.12202489059239 0.45113801694941 0.59558431393264 78.960 > 14 110 Se 0.62202489059239 0.45113801694941 0.59558431393264 78.960 > 14 111 Se 0.12202489059239 0.95113801694941 0.59558431393264 78.960 > 14 112 Se 0.62202489059239 0.95113801694941 0.59558431393264 78.960 > 14 113 Se 0.37202489059239 0.29886198305059 0.15441568606736 78.960 > 15 114 Se 0.87202489059239 0.29886198305059 0.15441568606736 78.960 > 15 115 Se 0.37202489059239 0.79886198305059 0.15441568606736 78.960 > 15 116 Se 0.87202489059239 0.79886198305059 0.15441568606736 78.960 > 15 117 Se 0.37202489059239 0.29886198305059 0.65441568606736 78.960 > 15 118 Se 0.87202489059239 0.29886198305059 0.65441568606736 78.960 > 15 119 Se 0.37202489059239 0.79886198305059 0.65441568606736 78.960 > 15 120 Se 0.87202489059239 0.79886198305059 0.65441568606736 78.960 > 15 121 Se 0.12797510940761 0.20113801694941 0.15441568606736 78.960 > 16 122 Se 0.62797510940761 0.20113801694941 0.15441568606736 78.960 > 16 123 Se 0.12797510940761 0.70113801694941 0.15441568606736 78.960 > 16 124 Se 0.62797510940761 0.70113801694941 0.15441568606736 78.960 > 16 125 Se 0.12797510940761 0.20113801694941 0.65441568606736 78.960 > 16 126 Se 0.62797510940761 0.20113801694941 0.65441568606736 78.960 > 16 127 Se 0.12797510940761 0.70113801694941 0.65441568606736 78.960 > 16 128 Se 0.62797510940761 0.70113801694941 0.65441568606736 78.960 > 16 *129 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 17 130 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 17 131 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 17 132 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 17 133 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 17 134 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 17 135 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 17 136 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 17 137 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 18 138 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 18 139 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 18 140 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 18 141 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 18 142 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 18 143 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 18 144 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4108839 0.0000000 0.0000000 0.0000000 5.4108839 0.0000000 0.0000000 0.0000000 5.3000401 -------------------------- Born effective charges -------------------------- 1 Na 1.3416393 0.0788651 0.1274321 0.0413647 0.9460882 -0.0107333 -0.2390044 0.1771795 1.1721264 2 Na 0.9460882 -0.0413647 0.0107333 -0.0788651 1.3416393 0.1274321 -0.1771795 -0.2390044 1.1721264 3 Na 0.9460882 -0.0413647 -0.0107333 -0.0788651 1.3416393 -0.1274321 0.1771795 0.2390044 1.1721264 4 Na 1.3416393 0.0788651 -0.1274321 0.0413647 0.9460882 0.0107333 0.2390044 -0.1771795 1.1721264 5 Na 1.3416393 -0.0788651 0.1274321 -0.0413647 0.9460882 0.0107333 -0.2390044 -0.1771795 1.1721264 6 Na 1.3416393 -0.0788651 -0.1274321 -0.0413647 0.9460882 -0.0107333 0.2390044 0.1771795 1.1721264 7 Na 0.9460882 0.0413647 -0.0107333 0.0788651 1.3416393 0.1274321 0.1771795 -0.2390044 1.1721264 8 Na 0.9460882 0.0413647 0.0107333 0.0788651 1.3416393 -0.1274321 -0.1771795 0.2390044 1.1721264 9 Se -1.5872503 0.2449246 0.0249880 0.1515705 -2.1444848 0.3703191 -0.0281375 0.2754534 -1.6955732 10 Se -1.5872503 0.2449246 -0.0249880 0.1515705 -2.1444848 -0.3703191 0.0281375 -0.2754534 -1.6955732 11 Se -2.1444848 0.1515705 0.3703191 0.2449246 -1.5872503 0.0249880 0.2754534 -0.0281375 -1.6955732 12 Se -1.5872503 -0.2449246 -0.0249880 -0.1515705 -2.1444848 0.3703191 0.0281375 0.2754534 -1.6955732 13 Se -1.5872503 -0.2449246 0.0249880 -0.1515705 -2.1444848 -0.3703191 -0.0281375 -0.2754534 -1.6955732 14 Se -2.1444848 0.1515705 -0.3703191 0.2449246 -1.5872503 -0.0249880 -0.2754534 0.0281375 -1.6955732 15 Se -2.1444848 -0.1515705 0.3703191 -0.2449246 -1.5872503 -0.0249880 0.2754534 0.0281375 -1.6955732 16 Se -2.1444848 -0.1515705 -0.3703191 -0.2449246 -1.5872503 0.0249880 -0.2754534 -0.0281375 -1.6955732 17 Sn 2.8880150 0.0148586 0.0000000 -0.0148586 2.8880150 0.0000000 0.0000000 -0.0000000 2.0937870 18 Sn 2.8880150 -0.0148586 0.0000000 0.0148586 2.8880150 0.0000000 0.0000000 -0.0000000 2.0937870 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1513 Number of blocks in projector: 1513 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 136 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 183 Use standard eigh solver. Tree of FC basis block matrices: - (1513, 1492), data: False |-- (183, 180), data: True |-- (324, 319), data: True |-- (362, 357), data: True |-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 320 - Time: 2.815 Solver_block: 200 / 320 - Time: 2.794 Solver_block: 300 / 320 - Time: 2.784 Solver_block: 320 / 320 - Time: 0.648 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.079 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1513 Number of blocks in projector: 1513 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 136 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 362 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 183 Use standard eigh solver. Tree of FC basis block matrices: - (1513, 1492), data: False |-- (183, 180), data: True |-- (324, 319), data: True |-- (362, 357), data: True |-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:32:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:32:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.120346300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.120346300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.253202560000000 Atomic positions (fractional): 1 Na 0.40745011535530 0.19634810977238 0.02887314804849 22.990 2 Na 0.19634810977238 0.59254988464470 0.97112685195151 22.990 3 Na 0.80365189022762 0.40745011535530 0.97112685195151 22.990 4 Na 0.59254988464470 0.80365189022762 0.02887314804849 22.990 5 Na 0.09254988464470 0.69634810977238 0.47112685195151 22.990 6 Na 0.90745011535530 0.30365189022762 0.47112685195151 22.990 7 Na 0.69634810977238 0.90745011535530 0.52887314804849 22.990 8 Na 0.30365189022762 0.09254988464470 0.52887314804849 22.990 9 Se 0.59772396610118 0.25595021881521 0.69116862786529 78.960 10 Se 0.40227603389882 0.74404978118479 0.69116862786529 78.960 11 Se 0.75595021881521 0.09772396610118 0.19116862786529 78.960 12 Se 0.09772396610118 0.24404978118479 0.80883137213471 78.960 13 Se 0.90227603389882 0.75595021881521 0.80883137213471 78.960 14 Se 0.24404978118479 0.90227603389882 0.19116862786529 78.960 15 Se 0.74404978118479 0.59772396610118 0.30883137213471 78.960 16 Se 0.25595021881521 0.40227603389882 0.30883137213471 78.960 17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.240692599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.240692599999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.506405120000000 Atomic positions (fractional): 1 Na 0.20372505767765 0.09817405488619 0.01443657402425 22.990 > 1 2 Na 0.70372505767765 0.09817405488619 0.01443657402425 22.990 > 1 3 Na 0.20372505767765 0.59817405488619 0.01443657402425 22.990 > 1 4 Na 0.70372505767765 0.59817405488619 0.01443657402425 22.990 > 1 5 Na 0.20372505767765 0.09817405488619 0.51443657402425 22.990 > 1 6 Na 0.70372505767765 0.09817405488619 0.51443657402425 22.990 > 1 7 Na 0.20372505767765 0.59817405488619 0.51443657402425 22.990 > 1 8 Na 0.70372505767765 0.59817405488619 0.51443657402425 22.990 > 1 9 Na 0.09817405488619 0.29627494232235 0.48556342597575 22.990 > 9 10 Na 0.59817405488619 0.29627494232235 0.48556342597575 22.990 > 9 11 Na 0.09817405488619 0.79627494232235 0.48556342597575 22.990 > 9 12 Na 0.59817405488619 0.79627494232235 0.48556342597575 22.990 > 9 13 Na 0.09817405488619 0.29627494232235 0.98556342597575 22.990 > 9 14 Na 0.59817405488619 0.29627494232235 0.98556342597575 22.990 > 9 15 Na 0.09817405488619 0.79627494232235 0.98556342597575 22.990 > 9 16 Na 0.59817405488619 0.79627494232235 0.98556342597575 22.990 > 9 17 Na 0.40182594511381 0.20372505767765 0.48556342597575 22.990 > 17 18 Na 0.90182594511381 0.20372505767765 0.48556342597575 22.990 > 17 19 Na 0.40182594511381 0.70372505767765 0.48556342597575 22.990 > 17 20 Na 0.90182594511381 0.70372505767765 0.48556342597575 22.990 > 17 21 Na 0.40182594511381 0.20372505767765 0.98556342597575 22.990 > 17 22 Na 0.90182594511381 0.20372505767765 0.98556342597575 22.990 > 17 23 Na 0.40182594511381 0.70372505767765 0.98556342597575 22.990 > 17 24 Na 0.90182594511381 0.70372505767765 0.98556342597575 22.990 > 17 25 Na 0.29627494232235 0.40182594511381 0.01443657402425 22.990 > 25 26 Na 0.79627494232235 0.40182594511381 0.01443657402425 22.990 > 25 27 Na 0.29627494232235 0.90182594511381 0.01443657402425 22.990 > 25 28 Na 0.79627494232235 0.90182594511381 0.01443657402425 22.990 > 25 29 Na 0.29627494232235 0.40182594511381 0.51443657402425 22.990 > 25 30 Na 0.79627494232235 0.40182594511381 0.51443657402425 22.990 > 25 31 Na 0.29627494232235 0.90182594511381 0.51443657402425 22.990 > 25 32 Na 0.79627494232235 0.90182594511381 0.51443657402425 22.990 > 25 33 Na 0.04627494232235 0.34817405488619 0.23556342597575 22.990 > 33 34 Na 0.54627494232235 0.34817405488619 0.23556342597575 22.990 > 33 35 Na 0.04627494232235 0.84817405488619 0.23556342597575 22.990 > 33 36 Na 0.54627494232235 0.84817405488619 0.23556342597575 22.990 > 33 37 Na 0.04627494232235 0.34817405488619 0.73556342597575 22.990 > 33 38 Na 0.54627494232235 0.34817405488619 0.73556342597575 22.990 > 33 39 Na 0.04627494232235 0.84817405488619 0.73556342597575 22.990 > 33 40 Na 0.54627494232235 0.84817405488619 0.73556342597575 22.990 > 33 41 Na 0.45372505767765 0.15182594511381 0.23556342597575 22.990 > 41 42 Na 0.95372505767765 0.15182594511381 0.23556342597575 22.990 > 41 43 Na 0.45372505767765 0.65182594511381 0.23556342597575 22.990 > 41 44 Na 0.95372505767765 0.65182594511381 0.23556342597575 22.990 > 41 45 Na 0.45372505767765 0.15182594511381 0.73556342597575 22.990 > 41 46 Na 0.95372505767765 0.15182594511381 0.73556342597575 22.990 > 41 47 Na 0.45372505767765 0.65182594511381 0.73556342597575 22.990 > 41 48 Na 0.95372505767765 0.65182594511381 0.73556342597575 22.990 > 41 49 Na 0.34817405488619 0.45372505767765 0.26443657402425 22.990 > 49 50 Na 0.84817405488619 0.45372505767765 0.26443657402425 22.990 > 49 51 Na 0.34817405488619 0.95372505767765 0.26443657402425 22.990 > 49 52 Na 0.84817405488619 0.95372505767765 0.26443657402425 22.990 > 49 53 Na 0.34817405488619 0.45372505767765 0.76443657402425 22.990 > 49 54 Na 0.84817405488619 0.45372505767765 0.76443657402425 22.990 > 49 55 Na 0.34817405488619 0.95372505767765 0.76443657402425 22.990 > 49 56 Na 0.84817405488619 0.95372505767765 0.76443657402425 22.990 > 49 57 Na 0.15182594511381 0.04627494232235 0.26443657402425 22.990 > 57 58 Na 0.65182594511381 0.04627494232235 0.26443657402425 22.990 > 57 59 Na 0.15182594511381 0.54627494232235 0.26443657402425 22.990 > 57 60 Na 0.65182594511381 0.54627494232235 0.26443657402425 22.990 > 57 61 Na 0.15182594511381 0.04627494232235 0.76443657402425 22.990 > 57 62 Na 0.65182594511381 0.04627494232235 0.76443657402425 22.990 > 57 63 Na 0.15182594511381 0.54627494232235 0.76443657402425 22.990 > 57 64 Na 0.65182594511381 0.54627494232235 0.76443657402425 22.990 > 57 65 Se 0.29886198305059 0.12797510940761 0.34558431393264 78.960 > 65 66 Se 0.79886198305059 0.12797510940761 0.34558431393264 78.960 > 65 67 Se 0.29886198305059 0.62797510940761 0.34558431393264 78.960 > 65 68 Se 0.79886198305059 0.62797510940761 0.34558431393264 78.960 > 65 69 Se 0.29886198305059 0.12797510940761 0.84558431393264 78.960 > 65 70 Se 0.79886198305059 0.12797510940761 0.84558431393264 78.960 > 65 71 Se 0.29886198305059 0.62797510940761 0.84558431393264 78.960 > 65 72 Se 0.79886198305059 0.62797510940761 0.84558431393264 78.960 > 65 73 Se 0.20113801694941 0.37202489059239 0.34558431393264 78.960 > 73 74 Se 0.70113801694941 0.37202489059239 0.34558431393264 78.960 > 73 75 Se 0.20113801694941 0.87202489059239 0.34558431393264 78.960 > 73 76 Se 0.70113801694941 0.87202489059239 0.34558431393264 78.960 > 73 77 Se 0.20113801694941 0.37202489059239 0.84558431393264 78.960 > 73 78 Se 0.70113801694941 0.37202489059239 0.84558431393264 78.960 > 73 79 Se 0.20113801694941 0.87202489059239 0.84558431393264 78.960 > 73 80 Se 0.70113801694941 0.87202489059239 0.84558431393264 78.960 > 73 81 Se 0.37797510940761 0.04886198305059 0.09558431393264 78.960 > 81 82 Se 0.87797510940761 0.04886198305059 0.09558431393264 78.960 > 81 83 Se 0.37797510940761 0.54886198305059 0.09558431393264 78.960 > 81 84 Se 0.87797510940761 0.54886198305059 0.09558431393264 78.960 > 81 85 Se 0.37797510940761 0.04886198305059 0.59558431393264 78.960 > 81 86 Se 0.87797510940761 0.04886198305059 0.59558431393264 78.960 > 81 87 Se 0.37797510940761 0.54886198305059 0.59558431393264 78.960 > 81 88 Se 0.87797510940761 0.54886198305059 0.59558431393264 78.960 > 81 89 Se 0.04886198305059 0.12202489059239 0.40441568606736 78.960 > 89 90 Se 0.54886198305059 0.12202489059239 0.40441568606736 78.960 > 89 91 Se 0.04886198305059 0.62202489059239 0.40441568606736 78.960 > 89 92 Se 0.54886198305059 0.62202489059239 0.40441568606736 78.960 > 89 93 Se 0.04886198305059 0.12202489059239 0.90441568606736 78.960 > 89 94 Se 0.54886198305059 0.12202489059239 0.90441568606736 78.960 > 89 95 Se 0.04886198305059 0.62202489059239 0.90441568606736 78.960 > 89 96 Se 0.54886198305059 0.62202489059239 0.90441568606736 78.960 > 89 97 Se 0.45113801694941 0.37797510940761 0.40441568606736 78.960 > 97 98 Se 0.95113801694941 0.37797510940761 0.40441568606736 78.960 > 97 99 Se 0.45113801694941 0.87797510940761 0.40441568606736 78.960 > 97 100 Se 0.95113801694941 0.87797510940761 0.40441568606736 78.960 > 97 101 Se 0.45113801694941 0.37797510940761 0.90441568606736 78.960 > 97 102 Se 0.95113801694941 0.37797510940761 0.90441568606736 78.960 > 97 103 Se 0.45113801694941 0.87797510940761 0.90441568606736 78.960 > 97 104 Se 0.95113801694941 0.87797510940761 0.90441568606736 78.960 > 97 105 Se 0.12202489059239 0.45113801694941 0.09558431393264 78.960 > 105 106 Se 0.62202489059239 0.45113801694941 0.09558431393264 78.960 > 105 107 Se 0.12202489059239 0.95113801694941 0.09558431393264 78.960 > 105 108 Se 0.62202489059239 0.95113801694941 0.09558431393264 78.960 > 105 109 Se 0.12202489059239 0.45113801694941 0.59558431393264 78.960 > 105 110 Se 0.62202489059239 0.45113801694941 0.59558431393264 78.960 > 105 111 Se 0.12202489059239 0.95113801694941 0.59558431393264 78.960 > 105 112 Se 0.62202489059239 0.95113801694941 0.59558431393264 78.960 > 105 113 Se 0.37202489059239 0.29886198305059 0.15441568606736 78.960 > 113 114 Se 0.87202489059239 0.29886198305059 0.15441568606736 78.960 > 113 115 Se 0.37202489059239 0.79886198305059 0.15441568606736 78.960 > 113 116 Se 0.87202489059239 0.79886198305059 0.15441568606736 78.960 > 113 117 Se 0.37202489059239 0.29886198305059 0.65441568606736 78.960 > 113 118 Se 0.87202489059239 0.29886198305059 0.65441568606736 78.960 > 113 119 Se 0.37202489059239 0.79886198305059 0.65441568606736 78.960 > 113 120 Se 0.87202489059239 0.79886198305059 0.65441568606736 78.960 > 113 121 Se 0.12797510940761 0.20113801694941 0.15441568606736 78.960 > 121 122 Se 0.62797510940761 0.20113801694941 0.15441568606736 78.960 > 121 123 Se 0.12797510940761 0.70113801694941 0.15441568606736 78.960 > 121 124 Se 0.62797510940761 0.70113801694941 0.15441568606736 78.960 > 121 125 Se 0.12797510940761 0.20113801694941 0.65441568606736 78.960 > 121 126 Se 0.62797510940761 0.20113801694941 0.65441568606736 78.960 > 121 127 Se 0.12797510940761 0.70113801694941 0.65441568606736 78.960 > 121 128 Se 0.62797510940761 0.70113801694941 0.65441568606736 78.960 > 121 129 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 129 130 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 129 131 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 129 132 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 129 133 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 129 134 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 129 135 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 129 136 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 129 137 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 137 138 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 137 139 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 137 140 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 137 141 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 137 142 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 137 143 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 137 144 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4108839 0.0000000 0.0000000 0.0000000 5.4108839 0.0000000 0.0000000 0.0000000 5.3000401 -------------------------- Born effective charges -------------------------- 1 Na 1.3416393 0.0788651 0.1274321 0.0413647 0.9460882 -0.0107333 -0.2390044 0.1771795 1.1721264 2 Na 0.9460882 -0.0413647 0.0107333 -0.0788651 1.3416393 0.1274321 -0.1771795 -0.2390044 1.1721264 3 Na 0.9460882 -0.0413647 -0.0107333 -0.0788651 1.3416393 -0.1274321 0.1771795 0.2390044 1.1721264 4 Na 1.3416393 0.0788651 -0.1274321 0.0413647 0.9460882 0.0107333 0.2390044 -0.1771795 1.1721264 5 Na 1.3416393 -0.0788651 0.1274321 -0.0413647 0.9460882 0.0107333 -0.2390044 -0.1771795 1.1721264 6 Na 1.3416393 -0.0788651 -0.1274321 -0.0413647 0.9460882 -0.0107333 0.2390044 0.1771795 1.1721264 7 Na 0.9460882 0.0413647 -0.0107333 0.0788651 1.3416393 0.1274321 0.1771795 -0.2390044 1.1721264 8 Na 0.9460882 0.0413647 0.0107333 0.0788651 1.3416393 -0.1274321 -0.1771795 0.2390044 1.1721264 9 Se -1.5872503 0.2449246 0.0249880 0.1515705 -2.1444848 0.3703191 -0.0281375 0.2754534 -1.6955732 10 Se -1.5872503 0.2449246 -0.0249880 0.1515705 -2.1444848 -0.3703191 0.0281375 -0.2754534 -1.6955732 11 Se -2.1444848 0.1515705 0.3703191 0.2449246 -1.5872503 0.0249880 0.2754534 -0.0281375 -1.6955732 12 Se -1.5872503 -0.2449246 -0.0249880 -0.1515705 -2.1444848 0.3703191 0.0281375 0.2754534 -1.6955732 13 Se -1.5872503 -0.2449246 0.0249880 -0.1515705 -2.1444848 -0.3703191 -0.0281375 -0.2754534 -1.6955732 14 Se -2.1444848 0.1515705 -0.3703191 0.2449246 -1.5872503 -0.0249880 -0.2754534 0.0281375 -1.6955732 15 Se -2.1444848 -0.1515705 0.3703191 -0.2449246 -1.5872503 -0.0249880 0.2754534 0.0281375 -1.6955732 16 Se -2.1444848 -0.1515705 -0.3703191 -0.2449246 -1.5872503 0.0249880 -0.2754534 -0.0281375 -1.6955732 17 Sn 2.8880150 0.0148586 0.0000000 -0.0148586 2.8880150 0.0000000 0.0000000 -0.0000000 2.0937870 18 Sn 2.8880150 -0.0148586 0.0000000 0.0148586 2.8880150 0.0000000 0.0000000 -0.0000000 2.0937870 ---------------------------------------------------------------------------- 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[ 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[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) 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 07:32:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:32:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.120346300000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.120346300000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.253202560000000 Atomic positions (fractional): 1 Na 0.40745011535530 0.19634810977238 0.02887314804849 22.990 2 Na 0.19634810977238 0.59254988464470 0.97112685195151 22.990 3 Na 0.80365189022762 0.40745011535530 0.97112685195151 22.990 4 Na 0.59254988464470 0.80365189022762 0.02887314804849 22.990 5 Na 0.09254988464470 0.69634810977238 0.47112685195151 22.990 6 Na 0.90745011535530 0.30365189022762 0.47112685195151 22.990 7 Na 0.69634810977238 0.90745011535530 0.52887314804849 22.990 8 Na 0.30365189022762 0.09254988464470 0.52887314804849 22.990 9 Se 0.59772396610118 0.25595021881521 0.69116862786529 78.960 10 Se 0.40227603389882 0.74404978118479 0.69116862786529 78.960 11 Se 0.75595021881521 0.09772396610118 0.19116862786529 78.960 12 Se 0.09772396610118 0.24404978118479 0.80883137213471 78.960 13 Se 0.90227603389882 0.75595021881521 0.80883137213471 78.960 14 Se 0.24404978118479 0.90227603389882 0.19116862786529 78.960 15 Se 0.74404978118479 0.59772396610118 0.30883137213471 78.960 16 Se 0.25595021881521 0.40227603389882 0.30883137213471 78.960 17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.240692599999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.240692599999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.506405120000000 Atomic positions (fractional): 1 Na 0.20372505767765 0.09817405488619 0.01443657402425 22.990 > 1 2 Na 0.70372505767765 0.09817405488619 0.01443657402425 22.990 > 1 3 Na 0.20372505767765 0.59817405488619 0.01443657402425 22.990 > 1 4 Na 0.70372505767765 0.59817405488619 0.01443657402425 22.990 > 1 5 Na 0.20372505767765 0.09817405488619 0.51443657402425 22.990 > 1 6 Na 0.70372505767765 0.09817405488619 0.51443657402425 22.990 > 1 7 Na 0.20372505767765 0.59817405488619 0.51443657402425 22.990 > 1 8 Na 0.70372505767765 0.59817405488619 0.51443657402425 22.990 > 1 9 Na 0.09817405488619 0.29627494232235 0.48556342597575 22.990 > 9 10 Na 0.59817405488619 0.29627494232235 0.48556342597575 22.990 > 9 11 Na 0.09817405488619 0.79627494232235 0.48556342597575 22.990 > 9 12 Na 0.59817405488619 0.79627494232235 0.48556342597575 22.990 > 9 13 Na 0.09817405488619 0.29627494232235 0.98556342597575 22.990 > 9 14 Na 0.59817405488619 0.29627494232235 0.98556342597575 22.990 > 9 15 Na 0.09817405488619 0.79627494232235 0.98556342597575 22.990 > 9 16 Na 0.59817405488619 0.79627494232235 0.98556342597575 22.990 > 9 17 Na 0.40182594511381 0.20372505767765 0.48556342597575 22.990 > 17 18 Na 0.90182594511381 0.20372505767765 0.48556342597575 22.990 > 17 19 Na 0.40182594511381 0.70372505767765 0.48556342597575 22.990 > 17 20 Na 0.90182594511381 0.70372505767765 0.48556342597575 22.990 > 17 21 Na 0.40182594511381 0.20372505767765 0.98556342597575 22.990 > 17 22 Na 0.90182594511381 0.20372505767765 0.98556342597575 22.990 > 17 23 Na 0.40182594511381 0.70372505767765 0.98556342597575 22.990 > 17 24 Na 0.90182594511381 0.70372505767765 0.98556342597575 22.990 > 17 25 Na 0.29627494232235 0.40182594511381 0.01443657402425 22.990 > 25 26 Na 0.79627494232235 0.40182594511381 0.01443657402425 22.990 > 25 27 Na 0.29627494232235 0.90182594511381 0.01443657402425 22.990 > 25 28 Na 0.79627494232235 0.90182594511381 0.01443657402425 22.990 > 25 29 Na 0.29627494232235 0.40182594511381 0.51443657402425 22.990 > 25 30 Na 0.79627494232235 0.40182594511381 0.51443657402425 22.990 > 25 31 Na 0.29627494232235 0.90182594511381 0.51443657402425 22.990 > 25 32 Na 0.79627494232235 0.90182594511381 0.51443657402425 22.990 > 25 33 Na 0.04627494232235 0.34817405488619 0.23556342597575 22.990 > 33 34 Na 0.54627494232235 0.34817405488619 0.23556342597575 22.990 > 33 35 Na 0.04627494232235 0.84817405488619 0.23556342597575 22.990 > 33 36 Na 0.54627494232235 0.84817405488619 0.23556342597575 22.990 > 33 37 Na 0.04627494232235 0.34817405488619 0.73556342597575 22.990 > 33 38 Na 0.54627494232235 0.34817405488619 0.73556342597575 22.990 > 33 39 Na 0.04627494232235 0.84817405488619 0.73556342597575 22.990 > 33 40 Na 0.54627494232235 0.84817405488619 0.73556342597575 22.990 > 33 41 Na 0.45372505767765 0.15182594511381 0.23556342597575 22.990 > 41 42 Na 0.95372505767765 0.15182594511381 0.23556342597575 22.990 > 41 43 Na 0.45372505767765 0.65182594511381 0.23556342597575 22.990 > 41 44 Na 0.95372505767765 0.65182594511381 0.23556342597575 22.990 > 41 45 Na 0.45372505767765 0.15182594511381 0.73556342597575 22.990 > 41 46 Na 0.95372505767765 0.15182594511381 0.73556342597575 22.990 > 41 47 Na 0.45372505767765 0.65182594511381 0.73556342597575 22.990 > 41 48 Na 0.95372505767765 0.65182594511381 0.73556342597575 22.990 > 41 49 Na 0.34817405488619 0.45372505767765 0.26443657402425 22.990 > 49 50 Na 0.84817405488619 0.45372505767765 0.26443657402425 22.990 > 49 51 Na 0.34817405488619 0.95372505767765 0.26443657402425 22.990 > 49 52 Na 0.84817405488619 0.95372505767765 0.26443657402425 22.990 > 49 53 Na 0.34817405488619 0.45372505767765 0.76443657402425 22.990 > 49 54 Na 0.84817405488619 0.45372505767765 0.76443657402425 22.990 > 49 55 Na 0.34817405488619 0.95372505767765 0.76443657402425 22.990 > 49 56 Na 0.84817405488619 0.95372505767765 0.76443657402425 22.990 > 49 57 Na 0.15182594511381 0.04627494232235 0.26443657402425 22.990 > 57 58 Na 0.65182594511381 0.04627494232235 0.26443657402425 22.990 > 57 59 Na 0.15182594511381 0.54627494232235 0.26443657402425 22.990 > 57 60 Na 0.65182594511381 0.54627494232235 0.26443657402425 22.990 > 57 61 Na 0.15182594511381 0.04627494232235 0.76443657402425 22.990 > 57 62 Na 0.65182594511381 0.04627494232235 0.76443657402425 22.990 > 57 63 Na 0.15182594511381 0.54627494232235 0.76443657402425 22.990 > 57 64 Na 0.65182594511381 0.54627494232235 0.76443657402425 22.990 > 57 65 Se 0.29886198305059 0.12797510940761 0.34558431393264 78.960 > 65 66 Se 0.79886198305059 0.12797510940761 0.34558431393264 78.960 > 65 67 Se 0.29886198305059 0.62797510940761 0.34558431393264 78.960 > 65 68 Se 0.79886198305059 0.62797510940761 0.34558431393264 78.960 > 65 69 Se 0.29886198305059 0.12797510940761 0.84558431393264 78.960 > 65 70 Se 0.79886198305059 0.12797510940761 0.84558431393264 78.960 > 65 71 Se 0.29886198305059 0.62797510940761 0.84558431393264 78.960 > 65 72 Se 0.79886198305059 0.62797510940761 0.84558431393264 78.960 > 65 73 Se 0.20113801694941 0.37202489059239 0.34558431393264 78.960 > 73 74 Se 0.70113801694941 0.37202489059239 0.34558431393264 78.960 > 73 75 Se 0.20113801694941 0.87202489059239 0.34558431393264 78.960 > 73 76 Se 0.70113801694941 0.87202489059239 0.34558431393264 78.960 > 73 77 Se 0.20113801694941 0.37202489059239 0.84558431393264 78.960 > 73 78 Se 0.70113801694941 0.37202489059239 0.84558431393264 78.960 > 73 79 Se 0.20113801694941 0.87202489059239 0.84558431393264 78.960 > 73 80 Se 0.70113801694941 0.87202489059239 0.84558431393264 78.960 > 73 81 Se 0.37797510940761 0.04886198305059 0.09558431393264 78.960 > 81 82 Se 0.87797510940761 0.04886198305059 0.09558431393264 78.960 > 81 83 Se 0.37797510940761 0.54886198305059 0.09558431393264 78.960 > 81 84 Se 0.87797510940761 0.54886198305059 0.09558431393264 78.960 > 81 85 Se 0.37797510940761 0.04886198305059 0.59558431393264 78.960 > 81 86 Se 0.87797510940761 0.04886198305059 0.59558431393264 78.960 > 81 87 Se 0.37797510940761 0.54886198305059 0.59558431393264 78.960 > 81 88 Se 0.87797510940761 0.54886198305059 0.59558431393264 78.960 > 81 89 Se 0.04886198305059 0.12202489059239 0.40441568606736 78.960 > 89 90 Se 0.54886198305059 0.12202489059239 0.40441568606736 78.960 > 89 91 Se 0.04886198305059 0.62202489059239 0.40441568606736 78.960 > 89 92 Se 0.54886198305059 0.62202489059239 0.40441568606736 78.960 > 89 93 Se 0.04886198305059 0.12202489059239 0.90441568606736 78.960 > 89 94 Se 0.54886198305059 0.12202489059239 0.90441568606736 78.960 > 89 95 Se 0.04886198305059 0.62202489059239 0.90441568606736 78.960 > 89 96 Se 0.54886198305059 0.62202489059239 0.90441568606736 78.960 > 89 97 Se 0.45113801694941 0.37797510940761 0.40441568606736 78.960 > 97 98 Se 0.95113801694941 0.37797510940761 0.40441568606736 78.960 > 97 99 Se 0.45113801694941 0.87797510940761 0.40441568606736 78.960 > 97 100 Se 0.95113801694941 0.87797510940761 0.40441568606736 78.960 > 97 101 Se 0.45113801694941 0.37797510940761 0.90441568606736 78.960 > 97 102 Se 0.95113801694941 0.37797510940761 0.90441568606736 78.960 > 97 103 Se 0.45113801694941 0.87797510940761 0.90441568606736 78.960 > 97 104 Se 0.95113801694941 0.87797510940761 0.90441568606736 78.960 > 97 105 Se 0.12202489059239 0.45113801694941 0.09558431393264 78.960 > 105 106 Se 0.62202489059239 0.45113801694941 0.09558431393264 78.960 > 105 107 Se 0.12202489059239 0.95113801694941 0.09558431393264 78.960 > 105 108 Se 0.62202489059239 0.95113801694941 0.09558431393264 78.960 > 105 109 Se 0.12202489059239 0.45113801694941 0.59558431393264 78.960 > 105 110 Se 0.62202489059239 0.45113801694941 0.59558431393264 78.960 > 105 111 Se 0.12202489059239 0.95113801694941 0.59558431393264 78.960 > 105 112 Se 0.62202489059239 0.95113801694941 0.59558431393264 78.960 > 105 113 Se 0.37202489059239 0.29886198305059 0.15441568606736 78.960 > 113 114 Se 0.87202489059239 0.29886198305059 0.15441568606736 78.960 > 113 115 Se 0.37202489059239 0.79886198305059 0.15441568606736 78.960 > 113 116 Se 0.87202489059239 0.79886198305059 0.15441568606736 78.960 > 113 117 Se 0.37202489059239 0.29886198305059 0.65441568606736 78.960 > 113 118 Se 0.87202489059239 0.29886198305059 0.65441568606736 78.960 > 113 119 Se 0.37202489059239 0.79886198305059 0.65441568606736 78.960 > 113 120 Se 0.87202489059239 0.79886198305059 0.65441568606736 78.960 > 113 121 Se 0.12797510940761 0.20113801694941 0.15441568606736 78.960 > 121 122 Se 0.62797510940761 0.20113801694941 0.15441568606736 78.960 > 121 123 Se 0.12797510940761 0.70113801694941 0.15441568606736 78.960 > 121 124 Se 0.62797510940761 0.70113801694941 0.15441568606736 78.960 > 121 125 Se 0.12797510940761 0.20113801694941 0.65441568606736 78.960 > 121 126 Se 0.62797510940761 0.20113801694941 0.65441568606736 78.960 > 121 127 Se 0.12797510940761 0.70113801694941 0.65441568606736 78.960 > 121 128 Se 0.62797510940761 0.70113801694941 0.65441568606736 78.960 > 121 129 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 129 130 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 129 131 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 129 132 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 129 133 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 129 134 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 129 135 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 129 136 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 129 137 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 137 138 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 137 139 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 137 140 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 137 141 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 137 142 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 137 143 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 137 144 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4108839 0.0000000 0.0000000 0.0000000 5.4108839 0.0000000 0.0000000 0.0000000 5.3000401 -------------------------- Born effective charges -------------------------- 1 Na 1.3416393 0.0788651 0.1274321 0.0413647 0.9460882 -0.0107333 -0.2390044 0.1771795 1.1721264 2 Na 0.9460882 -0.0413647 0.0107333 -0.0788651 1.3416393 0.1274321 -0.1771795 -0.2390044 1.1721264 3 Na 0.9460882 -0.0413647 -0.0107333 -0.0788651 1.3416393 -0.1274321 0.1771795 0.2390044 1.1721264 4 Na 1.3416393 0.0788651 -0.1274321 0.0413647 0.9460882 0.0107333 0.2390044 -0.1771795 1.1721264 5 Na 1.3416393 -0.0788651 0.1274321 -0.0413647 0.9460882 0.0107333 -0.2390044 -0.1771795 1.1721264 6 Na 1.3416393 -0.0788651 -0.1274321 -0.0413647 0.9460882 -0.0107333 0.2390044 0.1771795 1.1721264 7 Na 0.9460882 0.0413647 -0.0107333 0.0788651 1.3416393 0.1274321 0.1771795 -0.2390044 1.1721264 8 Na 0.9460882 0.0413647 0.0107333 0.0788651 1.3416393 -0.1274321 -0.1771795 0.2390044 1.1721264 9 Se -1.5872503 0.2449246 0.0249880 0.1515705 -2.1444848 0.3703191 -0.0281375 0.2754534 -1.6955732 10 Se -1.5872503 0.2449246 -0.0249880 0.1515705 -2.1444848 -0.3703191 0.0281375 -0.2754534 -1.6955732 11 Se -2.1444848 0.1515705 0.3703191 0.2449246 -1.5872503 0.0249880 0.2754534 -0.0281375 -1.6955732 12 Se -1.5872503 -0.2449246 -0.0249880 -0.1515705 -2.1444848 0.3703191 0.0281375 0.2754534 -1.6955732 13 Se -1.5872503 -0.2449246 0.0249880 -0.1515705 -2.1444848 -0.3703191 -0.0281375 -0.2754534 -1.6955732 14 Se -2.1444848 0.1515705 -0.3703191 0.2449246 -1.5872503 -0.0249880 -0.2754534 0.0281375 -1.6955732 15 Se -2.1444848 -0.1515705 0.3703191 -0.2449246 -1.5872503 -0.0249880 0.2754534 0.0281375 -1.6955732 16 Se -2.1444848 -0.1515705 -0.3703191 -0.2449246 -1.5872503 0.0249880 -0.2754534 -0.0281375 -1.6955732 17 Sn 2.8880150 0.0148586 0.0000000 -0.0148586 2.8880150 0.0000000 0.0000000 -0.0000000 2.0937870 18 Sn 2.8880150 -0.0148586 0.0000000 0.0148586 2.8880150 0.0000000 0.0000000 -0.0000000 2.0937870 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 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: 0.53, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 -0.000 0.000) 0.000 1.857 ( 0.000 -0.000 0.000) 0.000 1.903 ( -0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.950 ( -0.000 -0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 -0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.689 ( -0.000 -0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 2.960 ( -0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.190 ( -0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 -0.000 0.000) 0.000 3.649 ( 0.000 -0.000 0.000) 0.000 3.733 ( -0.000 -0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.265 ( -0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.226 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.614 ( -0.000 -0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.689 ( 0.000 0.000 0.000) 0.000 5.689 ( 0.000 0.000 0.000) 0.000 5.735 ( -0.000 0.000 0.000) 0.000 6.772 ( -0.000 -0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 7.150 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 14.181 0.000 0.000) 14.181 0.349 ( 17.244 0.000 0.000) 17.244 0.635 ( 29.260 0.000 0.000) 29.260 1.122 ( -4.883 0.000 0.000) 4.883 1.277 ( 8.727 0.000 0.000) 8.727 1.733 ( -10.774 0.000 0.000) 10.774 1.884 ( -1.093 0.000 0.000) 1.093 1.956 ( 0.313 0.000 0.000) 0.313 2.068 ( 2.601 0.000 0.000) 2.601 2.294 ( -3.915 0.000 0.000) 3.915 2.325 ( -0.034 0.000 0.000) 0.034 2.399 ( 0.173 0.000 0.000) 0.173 2.457 ( 5.635 0.000 0.000) 5.635 2.606 ( -0.978 0.000 0.000) 0.978 2.715 ( 2.347 0.000 0.000) 2.347 2.765 ( 1.357 0.000 0.000) 1.357 2.776 ( 2.367 0.000 0.000) 2.367 2.923 ( -3.322 0.000 0.000) 3.322 2.965 ( -1.060 0.000 0.000) 1.060 3.018 ( 1.072 0.000 0.000) 1.072 3.120 ( -6.518 0.000 0.000) 6.518 3.286 ( -2.192 0.000 0.000) 2.192 3.344 ( 2.915 0.000 0.000) 2.915 3.559 ( -6.330 0.000 0.000) 6.330 3.701 ( 3.262 0.000 0.000) 3.262 3.734 ( 0.785 0.000 0.000) 0.785 3.828 ( 4.078 0.000 0.000) 4.078 3.854 ( 0.976 0.000 0.000) 0.976 3.908 ( 3.556 0.000 0.000) 3.556 4.145 ( -6.548 0.000 0.000) 6.548 4.258 ( 2.048 0.000 0.000) 2.048 4.272 ( 3.052 0.000 0.000) 3.052 4.380 ( 2.803 0.000 0.000) 2.803 4.461 ( 0.203 0.000 0.000) 0.203 4.580 ( -1.747 0.000 0.000) 1.747 4.757 ( -4.405 0.000 0.000) 4.405 4.815 ( 1.251 0.000 0.000) 1.251 4.948 ( -2.048 0.000 0.000) 2.048 5.124 ( 1.162 0.000 0.000) 1.162 5.214 ( -1.063 0.000 0.000) 1.063 5.478 ( -0.933 0.000 0.000) 0.933 5.578 ( -0.166 0.000 0.000) 0.166 5.592 ( 0.176 0.000 0.000) 0.176 5.602 ( 0.577 0.000 0.000) 0.577 5.634 ( -0.283 0.000 0.000) 0.283 5.681 ( -0.825 0.000 0.000) 0.825 5.750 ( 1.239 0.000 0.000) 1.239 5.906 ( -0.082 0.000 0.000) 0.082 6.712 ( -2.518 0.000 0.000) 2.518 6.861 ( 4.101 0.000 0.000) 4.101 6.943 ( -5.132 0.000 0.000) 5.132 7.084 ( -0.603 0.000 0.000) 0.603 7.172 ( 2.040 0.000 0.000) 2.040 7.310 ( 0.126 0.000 0.000) 0.126 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 13.417 0.000 0.000) 13.417 0.714 ( 18.376 0.000 0.000) 18.376 0.973 ( -5.763 0.000 0.000) 5.763 1.190 ( 19.649 0.000 0.000) 19.649 1.457 ( -15.238 0.000 0.000) 15.238 1.458 ( 7.098 0.000 0.000) 7.098 1.868 ( -0.328 0.000 0.000) 0.328 1.940 ( -2.409 0.000 0.000) 2.409 2.130 ( 4.092 0.000 0.000) 4.092 2.235 ( -0.883 0.000 0.000) 0.883 2.307 ( -1.677 0.000 0.000) 1.677 2.374 ( -3.079 0.000 0.000) 3.079 2.554 ( 4.185 0.000 0.000) 4.185 2.675 ( 5.611 0.000 0.000) 5.611 2.754 ( -0.597 0.000 0.000) 0.597 2.779 ( -0.709 0.000 0.000) 0.709 2.791 ( 0.250 0.000 0.000) 0.250 2.845 ( -2.774 0.000 0.000) 2.774 2.915 ( -2.599 0.000 0.000) 2.599 2.964 ( -6.920 0.000 0.000) 6.920 3.063 ( 2.135 0.000 0.000) 2.135 3.190 ( -5.890 0.000 0.000) 5.890 3.426 ( 4.510 0.000 0.000) 4.510 3.500 ( 0.180 0.000 0.000) 0.180 3.749 ( 0.696 0.000 0.000) 0.696 3.781 ( 4.028 0.000 0.000) 4.028 3.848 ( -2.455 0.000 0.000) 2.455 3.868 ( 0.468 0.000 0.000) 0.468 4.059 ( -0.519 0.000 0.000) 0.519 4.060 ( 8.664 0.000 0.000) 8.664 4.241 ( -1.646 0.000 0.000) 1.646 4.343 ( 3.012 0.000 0.000) 3.012 4.413 ( 0.008 0.000 0.000) 0.008 4.496 ( 2.594 0.000 0.000) 2.594 4.515 ( -4.922 0.000 0.000) 4.922 4.636 ( -6.329 0.000 0.000) 6.329 4.840 ( 1.098 0.000 0.000) 1.098 4.901 ( -2.244 0.000 0.000) 2.244 5.152 ( 1.187 0.000 0.000) 1.187 5.189 ( -1.233 0.000 0.000) 1.233 5.467 ( 0.152 0.000 0.000) 0.152 5.532 ( -2.491 0.000 0.000) 2.491 5.601 ( -0.057 0.000 0.000) 0.057 5.626 ( 0.475 0.000 0.000) 0.475 5.648 ( 1.212 0.000 0.000) 1.212 5.666 ( -0.025 0.000 0.000) 0.025 5.784 ( 2.251 0.000 0.000) 2.251 5.890 ( -1.633 0.000 0.000) 1.633 6.683 ( -0.039 0.000 0.000) 0.039 6.821 ( -6.070 0.000 0.000) 6.070 6.943 ( 3.812 0.000 0.000) 3.812 7.060 ( -1.716 0.000 0.000) 1.716 7.224 ( 2.770 0.000 0.000) 2.770 7.305 ( -0.776 0.000 0.000) 0.776 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -10.084 0.000 0.000) 10.084 0.804 ( 10.084 0.000 0.000) 10.084 1.093 ( -18.082 0.000 0.000) 18.082 1.093 ( 18.082 0.000 0.000) 18.082 1.491 ( -5.803 0.000 0.000) 5.803 1.491 ( 5.803 0.000 0.000) 5.803 1.880 ( -2.050 0.000 0.000) 2.050 1.880 ( 2.050 0.000 0.000) 2.050 2.238 ( -3.088 0.000 0.000) 3.088 2.238 ( 3.088 0.000 0.000) 3.088 2.281 ( -1.921 0.000 0.000) 1.921 2.281 ( 1.921 0.000 0.000) 1.921 2.652 ( -5.802 0.000 0.000) 5.802 2.652 ( 5.802 0.000 0.000) 5.802 2.747 ( -2.071 0.000 0.000) 2.071 2.747 ( 2.071 0.000 0.000) 2.071 2.829 ( -1.665 0.000 0.000) 1.665 2.829 ( 1.665 0.000 0.000) 1.665 2.886 ( -0.678 0.000 0.000) 0.678 2.886 ( 0.678 0.000 0.000) 0.678 3.102 ( -2.436 0.000 0.000) 2.436 3.102 ( 2.436 0.000 0.000) 2.436 3.497 ( -1.673 0.000 0.000) 1.673 3.497 ( 1.673 0.000 0.000) 1.673 3.780 ( -2.761 0.000 0.000) 2.761 3.780 ( 2.761 0.000 0.000) 2.761 3.850 ( -2.241 0.000 0.000) 2.241 3.850 ( 2.241 0.000 0.000) 2.241 4.106 ( -3.341 0.000 0.000) 3.341 4.106 ( 3.341 0.000 0.000) 3.341 4.324 ( -8.576 0.000 0.000) 8.576 4.324 ( 8.576 0.000 0.000) 8.576 4.415 ( -3.754 0.000 0.000) 3.754 4.415 ( 3.754 0.000 0.000) 3.754 4.545 ( -2.561 0.000 0.000) 2.561 4.545 ( 2.561 0.000 0.000) 2.561 4.864 ( -1.342 0.000 0.000) 1.342 4.864 ( 1.342 0.000 0.000) 1.342 5.169 ( -0.702 0.000 0.000) 0.702 5.169 ( 0.702 0.000 0.000) 0.702 5.487 ( -1.707 0.000 0.000) 1.707 5.487 ( 1.707 0.000 0.000) 1.707 5.612 ( -0.969 0.000 0.000) 0.969 5.612 ( 0.969 0.000 0.000) 0.969 5.668 ( -0.444 0.000 0.000) 0.444 5.668 ( 0.444 0.000 0.000) 0.444 5.841 ( -2.914 0.000 0.000) 2.914 5.841 ( 2.914 0.000 0.000) 2.914 6.718 ( -3.499 0.000 0.000) 3.499 6.718 ( 3.499 0.000 0.000) 3.499 7.013 ( -2.886 0.000 0.000) 2.886 7.013 ( 2.886 0.000 0.000) 2.886 7.276 ( -2.070 0.000 0.000) 2.070 7.276 ( 2.070 0.000 0.000) 2.070 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 10.336 10.336 0.000) 14.617 0.516 ( 12.001 12.001 0.000) 16.971 0.849 ( 18.122 18.122 0.000) 25.629 1.137 ( -1.176 -1.176 0.000) 1.663 1.292 ( 4.253 4.253 0.000) 6.015 1.676 ( -6.683 -6.683 0.000) 9.451 1.832 ( -2.877 -2.877 0.000) 4.069 2.007 ( 0.602 0.602 0.000) 0.852 2.047 ( 0.980 0.980 0.000) 1.387 2.291 ( -1.543 -1.543 0.000) 2.182 2.307 ( -2.325 -2.325 0.000) 3.288 2.358 ( 0.371 0.371 0.000) 0.525 2.548 ( 5.114 5.114 0.000) 7.233 2.624 ( 2.579 2.579 0.000) 3.648 2.689 ( 0.099 0.099 0.000) 0.140 2.770 ( 0.072 0.072 0.000) 0.102 2.837 ( 2.933 2.933 0.000) 4.148 2.923 ( -0.605 -0.605 0.000) 0.855 2.964 ( -0.732 -0.732 0.000) 1.035 2.992 ( -0.944 -0.944 0.000) 1.336 3.106 ( -2.082 -2.082 0.000) 2.944 3.233 ( -3.751 -3.751 0.000) 5.304 3.380 ( 2.774 2.774 0.000) 3.923 3.580 ( -2.585 -2.585 0.000) 3.656 3.585 ( -2.893 -2.893 0.000) 4.092 3.748 ( -0.821 -0.821 0.000) 1.161 3.799 ( 2.304 2.304 0.000) 3.258 3.874 ( 3.805 3.805 0.000) 5.381 3.999 ( 1.931 1.931 0.000) 2.731 4.105 ( -4.241 -4.241 0.000) 5.998 4.237 ( -1.318 -1.318 0.000) 1.864 4.288 ( 4.728 4.728 0.000) 6.686 4.421 ( 1.768 1.768 0.000) 2.500 4.442 ( -0.888 -0.888 0.000) 1.256 4.646 ( 1.388 1.388 0.000) 1.963 4.724 ( -3.875 -3.875 0.000) 5.481 4.791 ( -0.080 -0.080 0.000) 0.113 4.941 ( -0.865 -0.865 0.000) 1.224 5.138 ( 1.227 1.227 0.000) 1.736 5.202 ( -0.849 -0.849 0.000) 1.200 5.512 ( 1.160 1.160 0.000) 1.641 5.562 ( -0.927 -0.927 0.000) 1.310 5.583 ( -1.286 -1.286 0.000) 1.818 5.613 ( 1.909 1.909 0.000) 2.700 5.622 ( -0.636 -0.636 0.000) 0.899 5.683 ( -0.078 -0.078 0.000) 0.110 5.758 ( 0.746 0.746 0.000) 1.055 5.897 ( -0.643 -0.643 0.000) 0.910 6.738 ( -1.617 -1.617 0.000) 2.287 6.792 ( 0.533 0.533 0.000) 0.753 6.898 ( -3.855 -3.855 0.000) 5.452 7.118 ( -1.991 -1.991 0.000) 2.816 7.177 ( 3.378 3.378 0.000) 4.777 7.321 ( 0.588 0.588 0.000) 0.832 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 12.100 7.391 0.000) 14.179 0.793 ( 14.991 6.842 0.000) 16.478 1.036 ( -5.808 5.815 0.000) 8.218 1.248 ( 16.042 5.195 0.000) 16.862 1.428 ( 3.517 -1.955 0.000) 4.024 1.463 ( -9.917 -0.020 0.000) 9.917 1.806 ( 0.154 -4.964 0.000) 4.967 1.957 ( -4.802 -0.754 0.000) 4.860 2.101 ( 3.706 -1.320 0.000) 3.935 2.254 ( -0.605 -1.317 0.000) 1.449 2.286 ( -0.684 -0.619 0.000) 0.922 2.353 ( -1.101 0.535 0.000) 1.224 2.625 ( 2.517 5.092 0.000) 5.680 2.700 ( 1.571 0.685 0.000) 1.713 2.736 ( 4.841 3.310 0.000) 5.864 2.750 ( -2.046 -1.425 0.000) 2.493 2.867 ( -0.980 1.844 0.000) 2.088 2.897 ( 0.587 5.125 0.000) 5.159 2.920 ( -4.182 -1.772 0.000) 4.542 2.965 ( -1.570 2.699 0.000) 3.122 3.074 ( 0.375 0.905 0.000) 0.979 3.152 ( -4.143 -3.720 0.000) 5.568 3.450 ( 3.686 2.066 0.000) 4.226 3.508 ( 0.068 0.115 0.000) 0.134 3.608 ( 0.897 -7.372 0.000) 7.426 3.724 ( -2.251 -2.588 0.000) 3.430 3.879 ( 4.159 1.496 0.000) 4.420 3.950 ( 1.840 1.550 0.000) 2.406 4.003 ( -0.476 -1.519 0.000) 1.592 4.063 ( 2.228 -1.193 0.000) 2.527 4.202 ( -1.961 -3.523 0.000) 4.032 4.359 ( -0.629 -0.042 0.000) 0.631 4.435 ( 1.003 1.892 0.000) 2.142 4.466 ( 3.270 -0.076 0.000) 3.271 4.591 ( -4.602 4.008 0.000) 6.103 4.639 ( -4.235 -0.362 0.000) 4.250 4.823 ( 2.381 -0.602 0.000) 2.456 4.913 ( -1.793 0.498 0.000) 1.861 5.163 ( 0.966 1.037 0.000) 1.417 5.185 ( -0.738 -0.165 0.000) 0.756 5.501 ( -0.744 2.648 0.000) 2.751 5.539 ( -2.105 0.428 0.000) 2.148 5.581 ( 1.239 -1.428 0.000) 1.891 5.615 ( -0.144 -0.523 0.000) 0.543 5.656 ( 1.585 0.781 0.000) 1.767 5.680 ( 0.071 0.774 0.000) 0.777 5.782 ( 1.686 -0.260 0.000) 1.706 5.874 ( -1.717 -1.416 0.000) 2.225 6.690 ( -1.122 0.420 0.000) 1.198 6.781 ( -4.380 -3.346 0.000) 5.512 6.885 ( 3.851 -3.419 0.000) 5.150 7.053 ( -3.720 -2.091 0.000) 4.267 7.250 ( 3.173 2.475 0.000) 4.024 7.325 ( -0.393 1.364 0.000) 1.419 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -9.234 5.784 0.000) 10.896 0.866 ( 9.234 5.784 0.000) 10.896 1.132 ( -15.964 3.867 0.000) 16.426 1.132 ( 15.964 3.867 0.000) 16.426 1.484 ( -3.744 -0.675 0.000) 3.804 1.484 ( 3.744 -0.675 0.000) 3.804 1.848 ( -4.374 -3.372 0.000) 5.523 1.848 ( 4.374 -3.372 0.000) 5.523 2.199 ( -4.858 -3.552 0.000) 6.018 2.199 ( 4.858 -3.552 0.000) 6.018 2.313 ( -2.490 2.856 0.000) 3.789 2.313 ( 2.490 2.856 0.000) 3.789 2.679 ( -3.283 2.744 0.000) 4.279 2.679 ( 3.283 2.744 0.000) 4.279 2.739 ( -2.425 0.315 0.000) 2.445 2.739 ( 2.425 0.315 0.000) 2.445 2.877 ( -1.208 1.102 0.000) 1.635 2.877 ( 1.208 1.102 0.000) 1.635 2.932 ( -1.999 6.211 0.000) 6.525 2.932 ( 1.999 6.211 0.000) 6.525 3.090 ( -1.423 -1.404 0.000) 1.999 3.090 ( 1.423 -1.404 0.000) 1.999 3.510 ( -1.559 0.444 0.000) 1.621 3.510 ( 1.559 0.444 0.000) 1.621 3.651 ( -3.830 -5.685 0.000) 6.855 3.651 ( 3.830 -5.685 0.000) 6.855 3.937 ( -1.808 3.492 0.000) 3.933 3.937 ( 1.808 3.492 0.000) 3.933 4.055 ( -3.666 -4.491 0.000) 5.797 4.055 ( 3.666 -4.491 0.000) 5.797 4.255 ( -6.882 -4.633 0.000) 8.296 4.255 ( 6.882 -4.633 0.000) 8.296 4.496 ( -3.566 4.461 0.000) 5.711 4.496 ( 3.566 4.461 0.000) 5.711 4.552 ( -3.496 1.194 0.000) 3.694 4.552 ( 3.496 1.194 0.000) 3.694 4.871 ( -2.213 0.561 0.000) 2.283 4.871 ( 2.213 0.561 0.000) 2.283 5.175 ( -0.331 0.596 0.000) 0.681 5.175 ( 0.331 0.595 0.000) 0.681 5.504 ( -1.056 1.328 0.000) 1.697 5.504 ( 1.056 1.328 0.000) 1.697 5.603 ( -0.927 -0.326 0.000) 0.982 5.603 ( 0.927 -0.326 0.000) 0.982 5.678 ( -0.623 0.777 0.000) 0.996 5.678 ( 0.623 0.777 0.000) 0.996 5.828 ( -2.587 -1.244 0.000) 2.871 5.828 ( 2.587 -1.244 0.000) 2.871 6.704 ( -2.459 -1.209 0.000) 2.740 6.704 ( 2.459 -1.209 0.000) 2.740 6.971 ( -4.208 -3.412 0.000) 5.418 6.971 ( 4.208 -3.412 0.000) 5.418 7.302 ( -1.838 2.017 0.000) 2.729 7.302 ( 1.838 2.017 0.000) 2.729 ======================= Grid point 16 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 10.283 10.283 0.000) 14.542 0.960 ( 8.774 8.774 0.000) 12.408 1.148 ( 2.561 2.561 0.000) 3.621 1.363 ( 5.219 5.219 0.000) 7.380 1.422 ( -4.715 -4.715 0.000) 6.669 1.426 ( 2.150 2.150 0.000) 3.041 1.711 ( -2.339 -2.339 0.000) 3.309 1.879 ( -6.189 -6.189 0.000) 8.753 2.096 ( 0.705 0.705 0.000) 0.997 2.186 ( -3.048 -3.048 0.000) 4.310 2.326 ( 2.705 2.705 0.000) 3.825 2.374 ( 0.929 0.929 0.000) 1.313 2.706 ( -0.897 -0.897 0.000) 1.268 2.710 ( 1.718 1.718 0.000) 2.430 2.731 ( 1.808 1.808 0.000) 2.557 2.838 ( 0.144 0.144 0.000) 0.204 2.883 ( 4.531 4.531 0.000) 6.408 2.933 ( 0.088 0.088 0.000) 0.124 2.948 ( 2.043 2.043 0.000) 2.890 3.033 ( 2.015 2.015 0.000) 2.850 3.067 ( -2.271 -2.271 0.000) 3.211 3.093 ( 0.371 0.371 0.000) 0.524 3.480 ( -1.810 -1.810 0.000) 2.559 3.487 ( -0.050 -0.050 0.000) 0.070 3.543 ( 2.787 2.787 0.000) 3.941 3.729 ( -0.511 -0.511 0.000) 0.722 3.843 ( -0.155 -0.155 0.000) 0.219 3.968 ( -0.444 -0.444 0.000) 0.628 4.005 ( 0.085 0.085 0.000) 0.121 4.035 ( -1.924 -1.924 0.000) 2.721 4.126 ( -1.954 -1.954 0.000) 2.763 4.288 ( -5.717 -5.717 0.000) 8.085 4.446 ( 1.067 1.067 0.000) 1.508 4.550 ( 5.223 5.223 0.000) 7.387 4.586 ( -3.643 -3.643 0.000) 5.151 4.655 ( 1.025 1.025 0.000) 1.450 4.836 ( 1.699 1.699 0.000) 2.403 4.909 ( -0.912 -0.912 0.000) 1.290 5.184 ( 0.758 0.758 0.000) 1.072 5.186 ( 0.210 0.210 0.000) 0.296 5.527 ( -0.519 -0.519 0.000) 0.734 5.535 ( -0.788 -0.788 0.000) 1.115 5.586 ( 2.080 2.080 0.000) 2.942 5.617 ( 0.552 0.552 0.000) 0.781 5.674 ( 0.849 0.849 0.000) 1.200 5.693 ( 0.505 0.505 0.000) 0.714 5.777 ( 0.028 0.028 0.000) 0.039 5.836 ( -2.235 -2.235 0.000) 3.161 6.687 ( -0.756 -0.756 0.000) 1.069 6.715 ( -2.606 -2.606 0.000) 3.686 6.852 ( 0.631 0.631 0.000) 0.893 6.983 ( -4.133 -4.133 0.000) 5.845 7.304 ( 2.385 2.385 0.000) 3.373 7.345 ( 0.461 0.461 0.000) 0.653 ======================= Grid point 17 (9/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -5.870 7.650 0.000) 9.643 1.015 ( 5.870 7.650 0.000) 9.643 1.244 ( -9.966 6.328 0.000) 11.805 1.244 ( 9.966 6.328 0.000) 11.805 1.455 ( -1.916 -2.197 0.000) 2.915 1.455 ( 1.916 -2.197 0.000) 2.915 1.746 ( -5.314 -5.940 0.000) 7.970 1.746 ( 5.314 -5.940 0.000) 7.970 2.131 ( -2.461 -2.424 0.000) 3.454 2.131 ( 2.461 -2.424 0.000) 3.454 2.373 ( -1.370 2.778 0.000) 3.097 2.373 ( 1.370 2.778 0.000) 3.097 2.702 ( -1.085 -1.636 0.000) 1.962 2.702 ( 1.085 -1.636 0.000) 1.962 2.792 ( -3.651 4.996 0.000) 6.188 2.792 ( 3.651 4.996 0.000) 6.188 2.924 ( -1.664 3.206 0.000) 3.612 2.924 ( 1.664 3.206 0.000) 3.612 3.021 ( -2.355 -2.245 0.000) 3.254 3.021 ( 2.355 -2.245 0.000) 3.254 3.080 ( -1.311 4.285 0.000) 4.481 3.080 ( 1.311 4.285 0.000) 4.481 3.474 ( -0.797 -2.457 0.000) 2.583 3.474 ( 0.797 -2.457 0.000) 2.583 3.643 ( -5.756 3.513 0.000) 6.744 3.643 ( 5.756 3.513 0.000) 6.744 3.928 ( -5.751 -5.186 0.000) 7.743 3.928 ( 5.751 -5.186 0.000) 7.743 3.985 ( -1.440 -1.324 0.000) 1.956 3.985 ( 1.440 -1.324 0.000) 1.956 4.171 ( -4.840 -2.574 0.000) 5.482 4.171 ( 4.840 -2.574 0.000) 5.482 4.501 ( -3.964 -1.743 0.000) 4.330 4.501 ( 3.964 -1.743 0.000) 4.330 4.636 ( -2.769 4.454 0.000) 5.245 4.636 ( 2.769 4.454 0.000) 5.245 4.878 ( -1.989 -0.070 0.000) 1.990 4.878 ( 1.989 -0.070 0.000) 1.990 5.190 ( -0.118 0.744 0.000) 0.753 5.190 ( 0.118 0.744 0.000) 0.753 5.521 ( -0.285 0.118 0.000) 0.309 5.521 ( 0.285 0.118 0.000) 0.309 5.618 ( -0.740 1.711 0.000) 1.864 5.618 ( 0.740 1.711 0.000) 1.864 5.693 ( -0.733 0.639 0.000) 0.973 5.693 ( 0.733 0.639 0.000) 0.973 5.792 ( -1.610 -2.045 0.000) 2.603 5.792 ( 1.610 -2.045 0.000) 2.603 6.681 ( -0.602 -0.812 0.000) 1.011 6.681 ( 0.602 -0.812 0.000) 1.011 6.900 ( -3.592 -2.959 0.000) 4.654 6.900 ( 3.592 -2.959 0.000) 4.654 7.340 ( -1.017 1.414 0.000) 1.742 7.340 ( 1.017 1.414 0.000) 1.742 ======================= Grid point 27 (10/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.871 ( -0.000 -0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.644 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 6.673 ( 0.000 0.000 0.000) 0.000 6.673 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 7.355 ( 0.000 0.000 0.000) 0.000 7.355 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/40) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 0.000 8.726) 8.726 0.203 ( 0.000 0.000 8.726) 8.726 0.699 ( 0.000 0.000 34.606) 34.606 1.184 ( 0.000 0.000 1.212) 1.212 1.184 ( 0.000 0.000 1.212) 1.212 1.820 ( 0.000 0.000 -3.165) 3.165 1.913 ( 0.000 0.000 -3.632) 3.632 1.913 ( 0.000 0.000 -3.632) 3.632 1.915 ( 0.000 0.000 1.262) 1.262 2.198 ( 0.000 0.000 -11.838) 11.838 2.198 ( 0.000 0.000 -11.838) 11.838 2.329 ( 0.000 0.000 -2.672) 2.672 2.398 ( 0.000 0.000 1.761) 1.761 2.633 ( 0.000 0.000 -10.606) 10.606 2.741 ( 0.000 0.000 3.484) 3.484 2.741 ( 0.000 0.000 3.484) 3.484 2.751 ( 0.000 0.000 6.113) 6.113 2.986 ( 0.000 0.000 -3.806) 3.806 3.040 ( 0.000 0.000 6.152) 6.152 3.040 ( 0.000 0.000 6.152) 6.152 3.146 ( 0.000 0.000 -4.669) 4.669 3.282 ( 0.000 0.000 0.382) 0.382 3.425 ( 0.000 0.000 6.222) 6.222 3.660 ( 0.000 0.000 2.248) 2.248 3.660 ( 0.000 0.000 2.248) 2.248 3.750 ( 0.000 0.000 -0.636) 0.636 3.801 ( 0.000 0.000 5.706) 5.706 3.801 ( 0.000 0.000 5.706) 5.706 3.921 ( 0.000 0.000 -1.920) 1.920 4.152 ( 0.000 0.000 -2.275) 2.275 4.152 ( 0.000 0.000 -2.275) 2.275 4.279 ( 0.000 0.000 -3.772) 3.772 4.285 ( 0.000 0.000 1.617) 1.617 4.285 ( 0.000 0.000 1.617) 1.617 4.647 ( 0.000 0.000 -0.505) 0.505 4.800 ( 0.000 0.000 -1.143) 1.143 4.870 ( 0.000 0.000 6.346) 6.346 4.993 ( 0.000 0.000 1.880) 1.880 5.119 ( 0.000 0.000 0.879) 0.879 5.219 ( 0.000 0.000 -0.589) 0.589 5.219 ( 0.000 0.000 -0.589) 0.589 5.432 ( 0.000 0.000 -7.298) 7.298 5.574 ( 0.000 0.000 -1.872) 1.872 5.627 ( 0.000 0.000 -1.603) 1.603 5.648 ( 0.000 0.000 -4.054) 4.054 5.648 ( 0.000 0.000 -4.054) 4.054 5.873 ( 0.000 0.000 9.122) 9.122 6.216 ( 0.000 0.000 0.017) 0.017 6.779 ( 0.000 0.000 0.746) 0.746 6.779 ( 0.000 0.000 0.746) 0.746 7.020 ( 0.000 0.000 1.801) 1.801 7.123 ( 0.000 0.000 -2.616) 2.616 7.123 ( 0.000 0.000 -2.616) 2.616 7.210 ( 0.000 0.000 -0.420) 0.420 ======================= Grid point 50 (12/40) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 13.431 0.000 4.636) 14.209 0.496 ( 12.570 0.000 11.555) 17.074 0.821 ( 15.674 0.000 18.001) 23.869 1.136 ( -3.886 0.000 1.984) 4.363 1.301 ( 8.861 0.000 2.944) 9.337 1.713 ( -8.856 0.000 -1.725) 9.023 1.880 ( -1.474 0.000 -0.402) 1.527 1.926 ( 0.512 0.000 -2.934) 2.978 1.988 ( 2.786 0.000 -6.068) 6.677 2.178 ( -0.999 0.000 -9.569) 9.621 2.218 ( 1.819 0.000 -10.772) 10.925 2.376 ( -2.149 0.000 0.231) 2.161 2.400 ( 5.054 0.000 -3.293) 6.032 2.624 ( -0.257 0.000 -9.326) 9.330 2.685 ( -1.428 0.000 3.129) 3.440 2.764 ( 1.533 0.000 3.041) 3.406 2.808 ( 2.096 0.000 3.261) 3.877 2.983 ( -1.235 0.000 2.790) 3.052 3.010 ( -1.564 0.000 -1.257) 2.006 3.056 ( 0.928 0.000 5.999) 6.070 3.138 ( -1.355 0.000 2.438) 2.790 3.253 ( -3.271 0.000 -0.857) 3.382 3.420 ( 0.831 0.000 5.276) 5.341 3.568 ( -6.088 0.000 1.174) 6.201 3.693 ( 1.929 0.000 0.827) 2.098 3.776 ( 0.269 0.000 2.600) 2.614 3.819 ( 3.036 0.000 -0.104) 3.038 3.851 ( 2.732 0.000 1.575) 3.154 3.952 ( 4.707 0.000 3.475) 5.850 4.140 ( -4.909 0.000 -1.026) 5.015 4.231 ( 2.520 0.000 -2.605) 3.625 4.277 ( -0.737 0.000 1.283) 1.480 4.317 ( 8.038 0.000 -5.462) 9.718 4.363 ( 3.639 0.000 -2.272) 4.290 4.633 ( -2.203 0.000 1.401) 2.611 4.765 ( -3.057 0.000 -0.540) 3.104 4.856 ( -1.050 0.000 4.495) 4.616 4.969 ( -2.143 0.000 1.730) 2.754 5.130 ( 1.146 0.000 0.798) 1.397 5.210 ( -0.834 0.000 -0.229) 0.865 5.320 ( 5.267 0.000 -5.704) 7.764 5.446 ( 1.842 0.000 -7.126) 7.361 5.568 ( -2.711 0.000 -2.936) 3.996 5.607 ( 1.309 0.000 -1.957) 2.354 5.664 ( 0.831 0.000 -3.283) 3.386 5.675 ( 1.592 0.000 -2.130) 2.659 5.864 ( -0.785 0.000 8.700) 8.735 6.043 ( -9.741 0.000 7.756) 12.451 6.735 ( -2.754 0.000 1.873) 3.331 6.840 ( 4.115 0.000 -1.200) 4.287 6.957 ( -5.340 0.000 1.236) 5.481 7.085 ( -1.869 0.000 -0.442) 1.921 7.146 ( 2.073 0.000 -2.481) 3.233 7.253 ( 1.754 0.000 -3.735) 4.127 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 9.951 0.000 6.458) 11.863 0.753 ( 14.550 0.000 5.496) 15.553 1.000 ( -4.797 0.000 2.860) 5.585 1.238 ( 12.962 0.000 2.440) 13.190 1.414 ( -1.996 0.000 2.159) 2.940 1.557 ( -0.222 0.000 5.297) 5.301 1.856 ( -0.613 0.000 -1.289) 1.427 1.910 ( -2.123 0.000 -3.055) 3.721 2.046 ( 3.867 0.000 -6.530) 7.589 2.181 ( 1.212 0.000 -6.783) 6.890 2.244 ( 0.001 0.000 -9.467) 9.467 2.284 ( -5.485 0.000 -0.304) 5.493 2.528 ( 6.581 0.000 -3.805) 7.602 2.631 ( 0.683 0.000 -9.707) 9.731 2.667 ( -1.068 0.000 -0.939) 1.422 2.786 ( -0.336 0.000 2.593) 2.615 2.839 ( 1.166 0.000 3.159) 3.368 2.955 ( -1.271 0.000 0.970) 1.599 2.973 ( -2.898 0.000 5.842) 6.521 3.013 ( -4.013 0.000 7.018) 8.084 3.113 ( -0.280 0.000 5.318) 5.325 3.168 ( -3.520 0.000 -1.420) 3.796 3.457 ( 2.301 0.000 3.009) 3.788 3.512 ( 0.395 0.000 1.241) 1.302 3.731 ( 1.901 0.000 -0.149) 1.907 3.804 ( 2.287 0.000 0.838) 2.435 3.843 ( -0.831 0.000 0.009) 0.831 3.891 ( -0.012 0.000 2.115) 2.115 4.054 ( 0.228 0.000 1.151) 1.174 4.101 ( 6.979 0.000 2.434) 7.391 4.223 ( -2.356 0.000 -1.536) 2.813 4.317 ( 3.834 0.000 -1.520) 4.125 4.386 ( 0.422 0.000 -2.572) 2.607 4.463 ( 3.115 0.000 -1.450) 3.436 4.552 ( -4.223 0.000 1.949) 4.651 4.681 ( -4.920 0.000 3.342) 5.948 4.843 ( 0.138 0.000 0.380) 0.404 4.917 ( -2.683 0.000 1.337) 2.998 5.153 ( 0.845 0.000 0.133) 0.855 5.188 ( -1.200 0.000 0.146) 1.208 5.379 ( 1.667 0.000 -5.215) 5.475 5.484 ( -2.661 0.000 -3.270) 4.216 5.523 ( 2.882 0.000 -5.661) 6.353 5.647 ( -0.043 0.000 -2.034) 2.034 5.672 ( 1.332 0.000 -1.687) 2.149 5.702 ( 0.972 0.000 -0.084) 0.976 5.847 ( -0.597 0.000 7.292) 7.316 5.907 ( -4.054 0.000 4.033) 5.718 6.699 ( -0.387 0.000 1.469) 1.519 6.830 ( -6.119 0.000 0.889) 6.183 6.923 ( 3.715 0.000 -1.759) 4.110 7.046 ( -2.192 0.000 -1.414) 2.609 7.198 ( 2.768 0.000 -2.373) 3.646 7.269 ( -0.130 0.000 -3.078) 3.081 ======================= Grid point 52 (14/40) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -8.001 0.000 3.664) 8.800 0.839 ( 8.001 0.000 3.664) 8.800 1.090 ( -14.971 0.000 0.645) 14.985 1.090 ( 14.971 0.000 0.645) 14.985 1.550 ( -5.534 0.000 5.040) 7.485 1.550 ( 5.534 0.000 5.040) 7.485 1.865 ( -1.645 0.000 -1.741) 2.395 1.865 ( 1.645 0.000 -1.741) 2.395 2.151 ( -5.684 0.000 -6.691) 8.780 2.151 ( 5.684 0.000 -6.691) 8.780 2.225 ( -1.609 0.000 -4.676) 4.945 2.225 ( 1.609 0.000 -4.676) 4.945 2.630 ( -2.290 0.000 -5.563) 6.016 2.630 ( 2.290 0.000 -5.563) 6.016 2.697 ( -6.620 0.000 -2.981) 7.261 2.697 ( 6.620 0.000 -2.981) 7.261 2.874 ( -2.641 0.000 7.227) 7.694 2.874 ( 2.641 0.000 7.227) 7.694 2.980 ( -1.028 0.000 4.509) 4.625 2.980 ( 1.028 0.000 4.509) 4.625 3.120 ( -1.230 0.000 2.614) 2.889 3.120 ( 1.230 0.000 2.614) 2.889 3.506 ( -1.763 0.000 1.112) 2.084 3.506 ( 1.763 0.000 1.112) 2.084 3.787 ( -3.558 0.000 0.816) 3.650 3.787 ( 3.558 0.000 0.816) 3.650 3.858 ( -2.463 0.000 0.666) 2.551 3.858 ( 2.463 0.000 0.666) 2.551 4.111 ( -4.198 0.000 0.953) 4.305 4.111 ( 4.198 0.000 0.953) 4.305 4.308 ( -7.501 0.000 -1.491) 7.648 4.308 ( 7.501 0.000 -1.491) 7.648 4.406 ( -3.945 0.000 -0.759) 4.017 4.406 ( 3.945 0.000 -0.759) 4.017 4.583 ( -4.186 0.000 3.486) 5.448 4.583 ( 4.186 0.000 3.486) 5.448 4.867 ( -2.006 0.000 0.050) 2.007 4.867 ( 2.006 0.000 0.050) 2.007 5.167 ( -0.749 0.000 -0.060) 0.752 5.167 ( 0.749 0.000 -0.060) 0.752 5.421 ( -2.620 0.000 -4.172) 4.926 5.421 ( 2.620 0.000 -4.172) 4.926 5.598 ( -3.494 0.000 -2.999) 4.604 5.598 ( 3.494 0.000 -2.999) 4.604 5.707 ( -0.820 0.000 -0.281) 0.867 5.707 ( 0.820 0.000 -0.281) 0.867 5.853 ( -1.403 0.000 4.153) 4.384 5.853 ( 1.403 0.000 4.153) 4.384 6.729 ( -3.351 0.000 0.984) 3.493 6.729 ( 3.351 0.000 0.984) 3.493 6.992 ( -2.999 0.000 -1.907) 3.555 6.992 ( 2.999 0.000 -1.907) 3.555 7.248 ( -1.855 0.000 -2.486) 3.102 7.248 ( 1.855 0.000 -2.486) 3.102 ======================= Grid point 57 (15/40) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 11.327 11.327 4.128) 16.542 0.576 ( 7.046 7.046 13.141) 16.492 0.949 ( 12.427 12.427 8.981) 19.736 1.154 ( -0.775 -0.775 2.075) 2.346 1.333 ( 4.907 4.907 4.799) 8.437 1.662 ( -5.538 -5.538 -1.002) 7.896 1.828 ( -2.715 -2.715 -0.665) 3.897 1.973 ( 0.728 0.728 -3.394) 3.546 1.983 ( 0.956 0.956 -5.413) 5.579 2.190 ( -0.763 -0.763 -8.741) 8.807 2.198 ( 0.678 0.678 -9.006) 9.057 2.357 ( -1.508 -1.508 0.314) 2.156 2.465 ( 4.814 4.814 -4.736) 8.293 2.618 ( -0.373 -0.373 -10.125) 10.138 2.697 ( 0.793 0.793 3.517) 3.692 2.732 ( -0.291 -0.291 1.167) 1.238 2.866 ( 2.890 2.890 3.129) 5.147 2.981 ( -2.043 -2.043 0.065) 2.890 2.993 ( 0.411 0.411 3.278) 3.329 3.059 ( 0.747 0.747 4.937) 5.049 3.149 ( 0.021 0.021 4.584) 4.584 3.215 ( -3.873 -3.873 -0.549) 5.505 3.426 ( 1.160 1.160 4.110) 4.426 3.581 ( -2.216 -2.216 0.308) 3.149 3.605 ( -2.556 -2.556 2.277) 4.271 3.755 ( -0.629 -0.629 1.198) 1.492 3.821 ( 2.035 2.035 2.211) 3.629 3.896 ( 3.136 3.136 1.987) 4.860 4.025 ( 3.128 3.128 2.543) 5.103 4.092 ( -3.736 -3.736 -1.251) 5.429 4.221 ( -1.975 -1.975 -0.961) 2.954 4.281 ( 4.304 4.304 -0.693) 6.126 4.397 ( 1.872 1.872 -2.140) 3.405 4.398 ( 3.848 3.848 -2.883) 6.158 4.646 ( 0.168 0.168 0.045) 0.242 4.720 ( -3.478 -3.478 -0.399) 4.935 4.835 ( -1.632 -1.632 3.933) 4.560 4.955 ( -1.369 -1.369 1.128) 2.240 5.144 ( 1.114 1.114 0.726) 1.735 5.198 ( -0.823 -0.823 -0.292) 1.201 5.388 ( 4.270 4.270 -5.959) 8.485 5.442 ( 0.250 0.250 -6.584) 6.593 5.560 ( -2.285 -2.285 -2.904) 4.345 5.604 ( 1.342 1.342 -2.314) 2.992 5.667 ( 0.724 0.724 -3.829) 3.963 5.687 ( 0.442 0.442 -0.424) 0.756 5.856 ( -0.638 -0.638 8.370) 8.419 5.975 ( -4.749 -4.749 6.922) 9.645 6.747 ( -1.748 -1.748 0.787) 2.595 6.799 ( 0.413 0.413 0.723) 0.930 6.910 ( -3.816 -3.816 1.154) 5.518 7.102 ( -1.674 -1.674 -1.474) 2.789 7.156 ( 2.780 2.780 -2.059) 4.438 7.268 ( 1.120 1.120 -4.223) 4.511 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 8.582 7.256 8.131) 13.871 0.826 ( 13.372 6.780 3.794) 15.465 1.067 ( -4.566 6.102 3.302) 8.305 1.266 ( 11.028 2.807 0.750) 11.404 1.430 ( -0.763 1.366 3.124) 3.494 1.530 ( -1.263 -2.469 4.706) 5.462 1.800 ( 0.065 -4.232 -0.693) 4.289 1.933 ( -3.726 0.376 -2.799) 4.675 2.031 ( 3.317 -1.100 -5.827) 6.795 2.172 ( -0.583 -1.652 -6.550) 6.780 2.229 ( 1.154 0.414 -6.924) 7.032 2.298 ( -3.433 0.356 -2.302) 4.148 2.577 ( 5.410 4.446 -4.700) 8.433 2.617 ( 0.520 -1.042 -9.980) 10.047 2.691 ( -1.555 1.739 -2.271) 3.256 2.755 ( 1.228 -0.975 1.568) 2.218 2.904 ( 0.622 3.099 2.590) 4.086 2.942 ( -2.339 0.994 3.489) 4.316 3.001 ( 0.632 2.076 5.319) 5.744 3.051 ( -2.041 2.140 5.902) 6.601 3.118 ( -1.254 -0.128 3.083) 3.331 3.141 ( -2.397 -1.448 2.010) 3.447 3.474 ( 2.647 1.284 2.364) 3.774 3.519 ( -0.288 -0.034 1.284) 1.316 3.623 ( 1.347 -5.940 1.802) 6.352 3.741 ( -1.466 -2.276 1.606) 3.147 3.885 ( 3.122 1.195 1.119) 3.525 3.950 ( 1.043 2.594 -0.002) 2.796 4.013 ( -0.707 -2.491 0.501) 2.637 4.097 ( 2.650 -1.269 3.256) 4.386 4.187 ( -1.035 -2.463 -0.960) 2.839 4.346 ( 0.084 0.778 -1.103) 1.352 4.420 ( 1.401 3.369 -1.462) 3.931 4.480 ( 4.286 0.202 0.924) 4.389 4.583 ( -4.708 3.492 -0.494) 5.882 4.666 ( -3.197 -1.436 2.157) 4.115 4.819 ( 0.760 -1.752 -0.128) 1.914 4.914 ( -2.482 -0.527 0.077) 2.539 5.164 ( 0.597 0.857 0.081) 1.048 5.182 ( -0.634 -0.325 -0.083) 0.718 5.414 ( 0.103 2.769 -5.288) 5.970 5.477 ( -1.514 -0.614 -3.936) 4.261 5.527 ( 2.825 0.513 -4.159) 5.054 5.643 ( 0.878 -0.061 -2.525) 2.674 5.676 ( 0.142 0.161 -1.386) 1.403 5.694 ( 0.572 -0.710 -0.875) 1.264 5.843 ( -0.396 -0.304 7.253) 7.270 5.894 ( -2.929 -1.064 4.077) 5.132 6.699 ( -1.290 -0.179 0.846) 1.553 6.784 ( -4.111 -3.708 0.184) 5.540 6.889 ( 3.014 -2.090 0.547) 3.708 7.041 ( -3.545 -1.491 -1.009) 3.976 7.221 ( 2.965 2.147 -2.732) 4.568 7.283 ( 0.132 1.155 -3.694) 3.873 ======================= Grid point 59 (17/40) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -7.361 6.221 4.343) 10.571 0.906 ( 7.361 6.221 4.343) 10.571 1.142 ( -13.321 4.909 1.322) 14.258 1.142 ( 13.321 4.909 1.322) 14.258 1.530 ( -4.231 -1.917 4.121) 6.209 1.530 ( 4.231 -1.917 4.121) 6.209 1.842 ( -4.140 -2.320 -0.870) 4.824 1.842 ( 4.140 -2.320 -0.870) 4.824 2.120 ( -4.559 -2.532 -5.999) 7.948 2.120 ( 4.559 -2.532 -5.999) 7.948 2.250 ( -1.375 1.884 -5.442) 5.920 2.250 ( 1.375 1.884 -5.442) 5.920 2.636 ( -2.235 -0.138 -7.289) 7.626 2.636 ( 2.235 -0.138 -7.289) 7.626 2.708 ( -5.422 1.894 -1.695) 5.988 2.708 ( 5.422 1.894 -1.695) 5.988 2.904 ( -0.986 2.643 5.716) 6.375 2.904 ( 0.986 2.643 5.716) 6.375 3.031 ( -1.303 4.162 4.505) 6.270 3.031 ( 1.303 4.162 4.505) 6.270 3.108 ( -0.545 -0.929 3.324) 3.494 3.108 ( 0.545 -0.929 3.324) 3.494 3.515 ( -1.359 0.132 0.856) 1.612 3.515 ( 1.359 0.132 0.856) 1.612 3.679 ( -3.918 -4.685 2.624) 6.647 3.679 ( 3.918 -4.685 2.624) 6.647 3.933 ( -1.809 2.965 -0.506) 3.510 3.933 ( 1.809 2.965 -0.506) 3.510 4.067 ( -4.025 -3.866 1.300) 5.730 4.067 ( 4.025 -3.866 1.300) 5.730 4.261 ( -6.416 -3.415 0.503) 7.286 4.261 ( 6.416 -3.415 0.503) 7.286 4.486 ( -3.919 5.383 -1.071) 6.744 4.486 ( 3.919 5.383 -1.071) 6.744 4.580 ( -4.418 -0.163 2.673) 5.166 4.580 ( 4.418 -0.163 2.673) 5.166 4.859 ( -2.673 -0.658 -1.217) 3.010 4.859 ( 2.673 -0.658 -1.217) 3.010 5.172 ( -0.409 0.474 -0.132) 0.640 5.172 ( 0.409 0.474 -0.132) 0.640 5.432 ( -1.723 1.006 -4.385) 4.817 5.432 ( 1.723 1.006 -4.385) 4.817 5.604 ( -3.465 0.570 -2.542) 4.335 5.604 ( 3.465 0.570 -2.542) 4.335 5.696 ( -0.692 -0.988 -1.232) 1.724 5.696 ( 0.692 -0.988 -1.232) 1.724 5.851 ( -1.286 -0.168 4.765) 4.939 5.851 ( 1.286 -0.168 4.765) 4.939 6.710 ( -2.317 -1.618 0.516) 2.873 6.710 ( 2.317 -1.618 0.516) 2.873 6.964 ( -3.859 -2.387 -0.547) 4.570 6.964 ( 3.859 -2.387 -0.547) 4.570 7.269 ( -1.575 1.685 -3.090) 3.857 7.269 ( 1.575 1.685 -3.090) 3.857 ======================= Grid point 65 (18/40) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 9.059 9.059 7.374) 14.782 0.994 ( 8.847 8.847 3.519) 12.997 1.192 ( 3.222 3.222 4.466) 6.380 1.345 ( 4.669 4.669 -1.249) 6.720 1.452 ( -4.079 -4.079 2.946) 6.477 1.467 ( 0.906 0.906 3.821) 4.030 1.724 ( -1.438 -1.438 1.242) 2.383 1.894 ( -4.591 -4.591 0.977) 6.566 2.021 ( 0.853 0.853 -6.671) 6.779 2.127 ( -2.299 -2.299 -4.223) 5.329 2.263 ( 1.955 1.955 -6.759) 7.303 2.295 ( -0.216 -0.216 -5.783) 5.791 2.593 ( -0.789 -0.789 -9.907) 9.969 2.651 ( 0.080 0.080 -6.732) 6.733 2.725 ( 1.964 1.964 -6.472) 7.043 2.759 ( 1.778 1.778 1.438) 2.896 2.959 ( 3.055 3.055 3.837) 5.778 3.012 ( 2.469 2.469 5.286) 6.335 3.015 ( -0.961 -0.961 2.278) 2.653 3.032 ( -0.918 -0.918 3.883) 4.095 3.131 ( 1.882 1.882 5.810) 6.391 3.151 ( 0.392 0.392 5.375) 5.404 3.486 ( -0.067 -0.067 1.077) 1.081 3.494 ( -1.785 -1.785 1.395) 2.884 3.584 ( 2.647 2.647 3.357) 5.028 3.746 ( -0.090 -0.090 1.850) 1.854 3.864 ( -0.139 -0.139 2.181) 2.190 3.963 ( -0.743 -0.743 -0.775) 1.305 4.007 ( 0.288 0.288 0.231) 0.468 4.053 ( -3.095 -3.095 1.061) 4.503 4.148 ( -0.191 -0.191 2.720) 2.733 4.293 ( -4.737 -4.737 0.477) 6.716 4.469 ( 1.048 1.048 2.206) 2.657 4.540 ( 5.387 5.387 -1.029) 7.688 4.605 ( -3.243 -3.243 1.502) 4.826 4.654 ( 0.986 0.986 -0.040) 1.395 4.801 ( 0.598 0.598 -3.144) 3.256 4.889 ( -1.924 -1.924 -1.818) 3.272 5.180 ( 0.127 0.127 -0.487) 0.519 5.180 ( 0.540 0.540 -0.207) 0.792 5.453 ( 0.443 0.443 -4.621) 4.663 5.465 ( -0.335 -0.335 -4.466) 4.491 5.556 ( 2.549 2.549 -2.837) 4.587 5.652 ( 0.723 0.723 -3.308) 3.462 5.664 ( -1.356 -1.356 0.052) 1.918 5.684 ( -0.225 -0.225 -3.383) 3.398 5.838 ( -0.061 -0.061 6.970) 6.971 5.869 ( -1.312 -1.312 4.653) 5.009 6.685 ( -1.076 -1.076 -0.246) 1.542 6.713 ( -2.775 -2.775 -0.231) 3.931 6.871 ( 0.673 0.673 1.874) 2.101 6.984 ( -3.565 -3.565 0.260) 5.048 7.270 ( 2.237 2.237 -3.268) 4.548 7.304 ( 0.647 0.647 -3.833) 3.941 ======================= Grid point 66 (19/40) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -4.781 8.420 5.252) 11.015 1.067 ( 4.781 8.420 5.252) 11.015 1.272 ( -8.593 6.909 2.577) 11.323 1.272 ( 8.593 6.909 2.577) 11.323 1.468 ( -3.007 -4.088 1.595) 5.320 1.468 ( 3.007 -4.088 1.595) 5.320 1.774 ( -5.594 -3.972 2.548) 7.319 1.774 ( 5.594 -3.972 2.548) 7.319 2.069 ( -3.254 -1.945 -4.845) 6.152 2.069 ( 3.254 -1.945 -4.845) 6.152 2.290 ( -0.677 1.987 -7.416) 7.708 2.290 ( 0.677 1.987 -7.416) 7.708 2.607 ( -2.316 -2.290 -8.870) 9.449 2.607 ( 2.316 -2.290 -8.870) 9.449 2.770 ( -1.591 3.044 -3.591) 4.969 2.770 ( 1.591 3.044 -3.591) 4.969 2.979 ( -0.795 4.100 5.590) 6.978 2.979 ( 0.795 4.100 5.590) 6.978 3.057 ( -1.385 -1.347 3.429) 3.936 3.057 ( 1.385 -1.347 3.429) 3.936 3.147 ( -0.500 3.992 5.571) 6.872 3.147 ( 0.500 3.992 5.571) 6.872 3.481 ( -0.322 -2.398 1.148) 2.678 3.481 ( 0.322 -2.398 1.148) 2.678 3.675 ( -5.195 3.373 2.988) 6.877 3.675 ( 5.195 3.373 2.988) 6.877 3.934 ( -4.671 -3.286 0.555) 5.737 3.934 ( 4.671 -3.286 0.555) 5.737 3.992 ( -1.634 -2.650 0.519) 3.156 3.992 ( 1.634 -2.650 0.519) 3.156 4.195 ( -4.078 -2.081 2.437) 5.186 4.195 ( 4.078 -2.081 2.437) 5.186 4.521 ( -3.956 -1.542 1.935) 4.666 4.521 ( 3.956 -1.542 1.935) 4.666 4.632 ( -3.096 4.517 -0.414) 5.492 4.632 ( 3.096 4.517 -0.414) 5.492 4.840 ( -2.610 -1.198 -3.523) 4.545 4.840 ( 2.610 -1.198 -3.523) 4.545 5.184 ( -0.150 0.566 -0.489) 0.763 5.184 ( 0.150 0.566 -0.489) 0.763 5.457 ( -0.372 1.244 -4.226) 4.421 5.457 ( 0.372 1.244 -4.226) 4.421 5.616 ( -2.822 0.379 -2.105) 3.540 5.616 ( 2.822 0.379 -2.105) 3.540 5.674 ( -0.836 -0.906 -3.047) 3.287 5.674 ( 0.836 -0.906 -3.047) 3.287 5.846 ( -0.817 -0.306 5.949) 6.012 5.846 ( 0.817 -0.306 5.949) 6.012 6.677 ( -0.655 -1.304 -0.429) 1.521 6.677 ( 0.655 -1.304 -0.429) 1.521 6.912 ( -3.084 -2.248 1.273) 4.023 6.912 ( 3.084 -2.248 1.273) 4.023 7.303 ( -0.856 1.382 -3.530) 3.887 7.303 ( 0.856 1.382 -3.530) 3.887 ======================= Grid point 76 (20/40) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -0.000 -0.000 6.835) 6.835 1.183 ( -0.000 -0.000 6.835) 6.835 1.357 ( 0.000 0.000 2.913) 2.913 1.357 ( 0.000 0.000 2.913) 2.913 1.407 ( 0.000 0.000 -1.533) 1.533 1.407 ( 0.000 0.000 -1.533) 1.533 1.716 ( 0.000 0.000 5.511) 5.511 1.716 ( -0.000 -0.000 5.511) 5.511 2.050 ( -0.000 -0.000 -4.750) 4.750 2.050 ( 0.000 0.000 -4.750) 4.750 2.317 ( -0.000 -0.000 -8.309) 8.309 2.317 ( 0.000 0.000 -8.309) 8.309 2.575 ( -0.000 -0.000 -9.222) 9.222 2.575 ( 0.000 0.000 -9.222) 9.222 2.803 ( 0.000 0.000 -6.145) 6.145 2.803 ( -0.000 -0.000 -6.145) 6.145 3.019 ( 0.000 0.000 6.816) 6.816 3.019 ( 0.000 0.000 6.816) 6.816 3.052 ( 0.000 0.000 5.414) 5.414 3.052 ( 0.000 0.000 5.414) 5.414 3.191 ( 0.000 0.000 4.175) 4.175 3.191 ( 0.000 0.000 4.175) 4.175 3.456 ( -0.000 -0.000 1.004) 1.004 3.456 ( 0.000 0.000 1.004) 1.004 3.739 ( 0.000 0.000 2.884) 2.884 3.739 ( 0.000 0.000 2.884) 2.884 3.874 ( -0.000 -0.000 2.383) 2.383 3.874 ( -0.000 -0.000 2.383) 2.383 3.951 ( 0.000 0.000 -0.354) 0.354 3.951 ( 0.000 0.000 -0.354) 0.354 4.182 ( 0.000 0.000 2.654) 2.654 4.182 ( 0.000 0.000 2.654) 2.654 4.497 ( -0.000 -0.000 2.073) 2.073 4.497 ( -0.000 -0.000 2.073) 2.073 4.689 ( 0.000 0.000 0.252) 0.252 4.689 ( 0.000 0.000 0.252) 0.252 4.821 ( 0.000 0.000 -5.143) 5.143 4.821 ( 0.000 0.000 -5.143) 5.143 5.190 ( 0.000 0.000 -0.664) 0.664 5.190 ( 0.000 0.000 -0.664) 0.664 5.472 ( 0.000 0.000 -3.781) 3.781 5.472 ( 0.000 0.000 -3.781) 3.781 5.618 ( -0.000 -0.000 -2.532) 2.532 5.618 ( 0.000 0.000 -2.532) 2.532 5.665 ( 0.000 0.000 -3.665) 3.665 5.665 ( 0.000 0.000 -3.665) 3.665 5.842 ( 0.000 0.000 6.571) 6.571 5.842 ( 0.000 0.000 6.571) 6.571 6.663 ( 0.000 0.000 -0.943) 0.943 6.663 ( 0.000 0.000 -0.943) 0.943 6.887 ( 0.000 0.000 1.966) 1.966 6.887 ( 0.000 0.000 1.966) 1.966 7.318 ( 0.000 0.000 -3.557) 3.557 7.318 ( 0.000 0.000 -3.557) 3.557 ======================= Grid point 98 (21/40) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 0.000 0.000 3.868) 3.868 0.327 ( 0.000 0.000 3.868) 3.868 1.227 ( 0.000 0.000 3.118) 3.118 1.227 ( 0.000 0.000 3.118) 3.118 1.337 ( 0.000 0.000 29.049) 29.049 1.763 ( 0.000 0.000 -1.918) 1.918 1.822 ( 0.000 0.000 -4.978) 4.978 1.822 ( 0.000 0.000 -4.978) 4.978 1.953 ( 0.000 0.000 2.635) 2.635 1.971 ( 0.000 0.000 -10.316) 10.316 1.971 ( 0.000 0.000 -10.316) 10.316 2.253 ( 0.000 0.000 -4.738) 4.738 2.409 ( 0.000 0.000 -10.318) 10.318 2.456 ( 0.000 0.000 3.750) 3.750 2.814 ( 0.000 0.000 3.945) 3.945 2.814 ( 0.000 0.000 3.945) 3.945 2.887 ( 0.000 0.000 -5.774) 5.774 2.893 ( 0.000 0.000 6.320) 6.320 3.002 ( 0.000 0.000 -8.604) 8.604 3.131 ( 0.000 0.000 2.465) 2.465 3.131 ( 0.000 0.000 2.465) 2.465 3.281 ( 0.000 0.000 -1.399) 1.399 3.545 ( 0.000 0.000 5.821) 5.821 3.733 ( 0.000 0.000 -1.066) 1.066 3.748 ( 0.000 0.000 6.075) 6.075 3.748 ( 0.000 0.000 6.075) 6.075 3.893 ( 0.000 0.000 -0.215) 0.215 3.921 ( 0.000 0.000 5.555) 5.555 3.921 ( 0.000 0.000 5.555) 5.555 4.105 ( 0.000 0.000 -2.139) 2.139 4.105 ( 0.000 0.000 -2.139) 2.139 4.176 ( 0.000 0.000 -6.426) 6.426 4.315 ( 0.000 0.000 1.186) 1.186 4.315 ( 0.000 0.000 1.186) 1.186 4.655 ( 0.000 0.000 1.140) 1.140 4.767 ( 0.000 0.000 -2.075) 2.075 4.982 ( 0.000 0.000 3.807) 3.807 5.023 ( 0.000 0.000 0.658) 0.658 5.165 ( 0.000 0.000 4.379) 4.379 5.213 ( 0.000 0.000 0.362) 0.362 5.213 ( 0.000 0.000 0.362) 0.362 5.346 ( 0.000 0.000 -0.878) 0.878 5.519 ( 0.000 0.000 -3.697) 3.697 5.537 ( 0.000 0.000 -6.875) 6.875 5.537 ( 0.000 0.000 -6.875) 6.875 5.578 ( 0.000 0.000 -3.403) 3.403 6.036 ( 0.000 0.000 7.103) 7.103 6.215 ( 0.000 0.000 -0.213) 0.213 6.802 ( 0.000 0.000 1.513) 1.513 6.802 ( 0.000 0.000 1.513) 1.513 7.057 ( 0.000 0.000 -3.763) 3.763 7.057 ( 0.000 0.000 -3.763) 3.763 7.067 ( 0.000 0.000 2.751) 2.751 7.196 ( 0.000 0.000 -1.043) 1.043 ======================= Grid point 99 (22/40) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 11.505 0.000 2.058) 11.688 0.652 ( 20.587 0.000 4.971) 21.178 1.154 ( -2.624 0.000 11.195) 11.498 1.207 ( -1.019 0.000 4.854) 4.960 1.466 ( 7.269 0.000 15.099) 16.757 1.691 ( -4.560 0.000 0.233) 4.566 1.827 ( -0.303 0.000 -5.320) 5.329 1.850 ( 1.195 0.000 -4.338) 4.499 1.892 ( -2.393 0.000 -4.173) 4.810 1.982 ( 1.564 0.000 -8.728) 8.867 2.042 ( 3.558 0.000 -4.885) 6.044 2.296 ( 3.871 0.000 -5.490) 6.718 2.402 ( -0.418 0.000 -10.764) 10.772 2.422 ( -3.330 0.000 2.128) 3.952 2.730 ( -4.877 0.000 0.486) 4.901 2.846 ( 2.813 0.000 3.956) 4.854 2.865 ( -2.463 0.000 -0.152) 2.468 2.962 ( -1.062 0.000 -2.759) 2.956 2.977 ( 4.152 0.000 0.735) 4.217 3.142 ( 1.029 0.000 2.057) 2.300 3.200 ( 3.539 0.000 2.112) 4.121 3.252 ( -2.881 0.000 -0.093) 2.882 3.527 ( -0.647 0.000 5.341) 5.380 3.612 ( -5.840 0.000 2.923) 6.531 3.751 ( -0.479 0.000 4.200) 4.227 3.804 ( -0.899 0.000 1.632) 1.863 3.857 ( 3.634 0.000 3.841) 5.287 3.922 ( 0.421 0.000 4.206) 4.227 4.025 ( 5.011 0.000 3.377) 6.043 4.093 ( -0.485 0.000 -3.306) 3.341 4.196 ( 1.749 0.000 -2.138) 2.762 4.229 ( 6.883 0.000 -3.147) 7.568 4.304 ( -0.906 0.000 1.291) 1.577 4.331 ( 3.244 0.000 -0.736) 3.326 4.653 ( -1.128 0.000 0.941) 1.469 4.741 ( -1.832 0.000 -1.662) 2.473 4.944 ( -3.428 0.000 3.358) 4.799 4.996 ( -2.264 0.000 0.611) 2.345 5.164 ( -0.052 0.000 2.884) 2.885 5.217 ( -0.053 0.000 1.096) 1.097 5.253 ( 2.973 0.000 -1.440) 3.303 5.354 ( 1.273 0.000 -1.723) 2.142 5.491 ( -3.202 0.000 -4.611) 5.614 5.536 ( 1.432 0.000 -5.073) 5.271 5.562 ( 1.920 0.000 -6.674) 6.944 5.598 ( 0.992 0.000 -4.720) 4.823 6.024 ( -1.080 0.000 7.021) 7.104 6.143 ( -5.743 0.000 2.988) 6.474 6.775 ( -2.297 0.000 2.033) 3.068 6.831 ( 2.424 0.000 0.280) 2.440 6.976 ( -5.454 0.000 -0.036) 5.454 7.060 ( -1.035 0.000 -1.996) 2.248 7.093 ( 1.636 0.000 -1.784) 2.421 7.195 ( 0.492 0.000 -2.209) 2.264 ======================= Grid point 100 (23/40) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 11.533 0.000 1.786) 11.671 0.956 ( 8.435 0.000 11.727) 14.445 1.093 ( -3.792 0.000 6.386) 7.427 1.260 ( 2.574 0.000 2.019) 3.272 1.534 ( 1.866 0.000 7.419) 7.650 1.674 ( 2.578 0.000 6.551) 7.040 1.804 ( -0.675 0.000 -3.929) 3.986 1.834 ( -1.577 0.000 -3.751) 4.069 1.921 ( 3.954 0.000 -6.123) 7.289 2.027 ( 1.613 0.000 -7.589) 7.758 2.097 ( 2.243 0.000 -3.812) 4.423 2.290 ( -6.051 0.000 -0.406) 6.064 2.404 ( 0.986 0.000 -11.990) 12.031 2.431 ( 5.579 0.000 -5.242) 7.655 2.620 ( -5.297 0.000 -4.367) 6.865 2.792 ( -5.661 0.000 -2.344) 6.127 2.920 ( 4.015 0.000 4.440) 5.986 2.963 ( 1.091 0.000 0.474) 1.189 3.030 ( 1.376 0.000 1.405) 1.967 3.164 ( -4.397 0.000 6.142) 7.554 3.173 ( 1.771 0.000 2.428) 3.005 3.236 ( -0.394 0.000 5.207) 5.222 3.530 ( -0.656 0.000 3.775) 3.831 3.548 ( 0.501 0.000 2.386) 2.438 3.751 ( 1.430 0.000 1.575) 2.128 3.818 ( 1.154 0.000 1.710) 2.063 3.866 ( -1.365 0.000 1.992) 2.415 3.949 ( -0.034 0.000 3.386) 3.387 4.077 ( 0.834 0.000 0.955) 1.268 4.145 ( 5.939 0.000 0.949) 6.014 4.216 ( -0.560 0.000 1.990) 2.067 4.291 ( 1.371 0.000 -1.543) 2.064 4.322 ( 2.083 0.000 -3.287) 3.891 4.439 ( 3.299 0.000 -1.219) 3.517 4.594 ( -2.111 0.000 2.471) 3.250 4.727 ( -0.157 0.000 0.837) 0.852 4.860 ( -3.886 0.000 1.280) 4.092 4.935 ( -3.678 0.000 0.134) 3.680 5.162 ( 0.018 0.000 1.137) 1.137 5.201 ( -1.332 0.000 1.150) 1.760 5.303 ( 2.007 0.000 -2.295) 3.049 5.399 ( -0.194 0.000 -5.872) 5.875 5.437 ( 1.151 0.000 -1.600) 1.971 5.575 ( 1.068 0.000 -6.647) 6.732 5.581 ( -0.029 0.000 -4.582) 4.582 5.614 ( 0.767 0.000 -6.860) 6.903 5.999 ( -1.107 0.000 6.954) 7.042 6.033 ( -4.046 0.000 6.455) 7.618 6.733 ( -1.054 0.000 1.733) 2.028 6.847 ( -5.632 0.000 0.484) 5.653 6.891 ( 2.480 0.000 -1.129) 2.725 7.012 ( -2.912 0.000 -1.606) 3.325 7.146 ( 2.901 0.000 -2.492) 3.824 7.208 ( 0.278 0.000 -2.746) 2.760 ======================= Grid point 101 (24/40) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -8.167 0.000 4.116) 9.145 0.928 ( 8.167 0.000 4.116) 9.145 1.163 ( -8.325 0.000 7.650) 11.307 1.163 ( 8.325 0.000 7.650) 11.307 1.649 ( -5.292 0.000 3.994) 6.630 1.649 ( 5.292 0.000 3.994) 6.630 1.817 ( -0.746 0.000 -2.092) 2.221 1.817 ( 0.746 0.000 -2.092) 2.221 2.007 ( -3.394 0.000 -7.309) 8.058 2.007 ( 3.394 0.000 -7.309) 8.058 2.166 ( -4.918 0.000 -1.305) 5.088 2.166 ( 4.918 0.000 -1.305) 5.088 2.456 ( -3.581 0.000 -10.013) 10.634 2.456 ( 3.581 0.000 -10.013) 10.634 2.637 ( -7.567 0.000 -4.441) 8.774 2.637 ( 7.567 0.000 -4.441) 8.774 2.978 ( -0.814 0.000 2.130) 2.281 2.978 ( 0.814 0.000 2.130) 2.281 3.076 ( -3.741 0.000 6.186) 7.229 3.076 ( 3.741 0.000 6.186) 7.229 3.209 ( -1.753 0.000 5.401) 5.679 3.209 ( 1.753 0.000 5.401) 5.679 3.541 ( -1.257 0.000 2.037) 2.393 3.541 ( 1.257 0.000 2.037) 2.393 3.801 ( -2.556 0.000 0.578) 2.621 3.801 ( 2.556 0.000 0.578) 2.621 3.892 ( -3.786 0.000 3.018) 4.841 3.892 ( 3.786 0.000 3.018) 4.841 4.142 ( -4.290 0.000 1.629) 4.589 4.142 ( 4.290 0.000 1.629) 4.589 4.279 ( -4.448 0.000 -0.868) 4.532 4.279 ( 4.448 0.000 -0.868) 4.532 4.384 ( -4.681 0.000 -1.526) 4.924 4.384 ( 4.681 0.000 -1.526) 4.924 4.664 ( -5.705 0.000 4.273) 7.128 4.664 ( 5.705 0.000 4.273) 7.128 4.856 ( -3.279 0.000 -1.328) 3.538 4.856 ( 3.279 0.000 -1.328) 3.538 5.173 ( -1.101 0.000 0.817) 1.371 5.173 ( 1.101 0.000 0.817) 1.371 5.349 ( -2.561 0.000 -3.235) 4.126 5.349 ( 2.561 0.000 -3.235) 4.126 5.519 ( -4.185 0.000 -4.370) 6.051 5.519 ( 4.185 0.000 -4.370) 6.051 5.613 ( -1.033 0.000 -6.907) 6.984 5.613 ( 1.033 0.000 -6.907) 6.984 5.989 ( -0.492 0.000 7.144) 7.161 5.989 ( 0.492 0.000 7.144) 7.161 6.751 ( -2.950 0.000 1.031) 3.125 6.751 ( 2.950 0.000 1.031) 3.125 6.951 ( -3.019 0.000 -1.902) 3.568 6.951 ( 3.019 0.000 -1.902) 3.568 7.195 ( -1.599 0.000 -2.501) 2.968 7.195 ( 1.599 0.000 -2.501) 2.968 ======================= Grid point 106 (25/40) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 11.253 11.253 4.637) 16.575 0.772 ( 11.407 11.407 5.381) 17.006 1.146 ( 1.524 1.524 9.777) 10.012 1.227 ( 0.480 0.480 5.031) 5.077 1.510 ( 3.758 3.758 12.612) 13.685 1.659 ( -3.116 -3.116 1.290) 4.592 1.784 ( -1.429 -1.429 -3.784) 4.290 1.882 ( 0.625 0.625 -5.498) 5.568 1.884 ( -1.142 -1.142 -3.815) 4.142 1.994 ( 1.627 1.627 -10.487) 10.736 2.062 ( 1.780 1.780 -3.004) 3.920 2.319 ( 1.601 1.601 -5.080) 5.562 2.392 ( -0.728 -0.728 -11.363) 11.409 2.413 ( -0.676 -0.676 -0.290) 0.999 2.731 ( -4.194 -4.194 -0.485) 5.951 2.754 ( -0.360 -0.360 0.151) 0.531 2.913 ( 1.220 1.220 0.187) 1.735 2.999 ( 2.159 2.159 -0.804) 3.158 3.000 ( 2.390 2.390 4.091) 5.307 3.125 ( -0.558 -0.558 0.590) 0.985 3.236 ( 1.992 1.992 2.814) 3.982 3.239 ( -1.172 -1.172 2.264) 2.806 3.523 ( 0.083 0.083 5.216) 5.218 3.602 ( -2.149 -2.149 1.809) 3.537 3.678 ( -2.551 -2.551 4.911) 6.094 3.807 ( -0.381 -0.381 3.914) 3.951 3.879 ( 1.924 1.924 3.055) 4.091 3.933 ( 0.483 0.483 1.143) 1.331 4.062 ( -1.476 -1.476 -1.406) 2.517 4.087 ( 3.822 3.822 3.247) 6.306 4.207 ( -1.288 -1.288 -0.554) 1.903 4.265 ( 3.910 3.910 -0.803) 5.588 4.352 ( 1.549 1.549 -2.093) 3.030 4.358 ( 5.270 5.270 -1.171) 7.544 4.651 ( -0.709 -0.709 0.448) 1.099 4.707 ( -2.549 -2.549 -0.942) 3.726 4.912 ( -3.086 -3.086 3.184) 5.402 4.970 ( -2.185 -2.185 0.103) 3.092 5.173 ( 0.497 0.497 2.490) 2.588 5.199 ( -0.898 -0.898 0.538) 1.379 5.299 ( 3.077 3.077 -3.067) 5.324 5.357 ( 0.591 0.591 -1.682) 1.878 5.485 ( -1.740 -1.740 -4.272) 4.930 5.535 ( 0.754 0.754 -4.651) 4.772 5.556 ( 0.734 0.734 -6.593) 6.674 5.617 ( 0.806 0.806 -5.409) 5.528 6.014 ( -0.870 -0.870 6.968) 7.076 6.096 ( -3.867 -3.867 4.613) 7.154 6.765 ( -1.970 -1.970 1.021) 2.967 6.816 ( -0.383 -0.383 0.704) 0.888 6.936 ( -2.940 -2.940 1.207) 4.329 7.078 ( -1.027 -1.027 -0.410) 1.510 7.099 ( 2.048 2.048 -3.633) 4.647 7.191 ( 0.211 0.211 -3.258) 3.272 ======================= Grid point 107 (26/40) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 9.375 11.404 4.360) 15.393 0.991 ( 8.132 3.816 10.946) 14.160 1.171 ( -2.532 6.313 7.097) 9.830 1.279 ( 4.221 2.184 1.524) 4.991 1.541 ( -0.323 0.667 6.875) 6.915 1.644 ( 2.679 -3.130 6.967) 8.094 1.769 ( -0.180 -1.921 -2.473) 3.137 1.844 ( -1.946 0.305 -5.165) 5.528 1.916 ( 3.035 -0.964 -5.811) 6.627 2.034 ( 1.357 1.272 -8.547) 8.747 2.097 ( 1.751 -0.118 -2.720) 3.237 2.277 ( -5.441 -1.709 -1.303) 5.850 2.388 ( 0.887 -1.329 -12.190) 12.294 2.462 ( 4.407 2.258 -6.856) 8.457 2.609 ( -5.313 -1.305 -4.988) 7.403 2.757 ( -2.421 -1.921 -2.137) 3.758 2.959 ( 3.021 2.836 2.338) 4.758 3.004 ( -0.484 2.392 2.834) 3.740 3.049 ( 2.468 2.823 1.389) 3.999 3.146 ( 1.339 -0.978 3.930) 4.266 3.204 ( -1.651 2.443 5.434) 6.183 3.249 ( -0.929 0.898 5.256) 5.413 3.529 ( 0.215 0.606 2.813) 2.886 3.567 ( -0.405 0.187 3.474) 3.502 3.677 ( 1.992 -4.122 3.417) 5.713 3.787 ( -1.318 -0.785 2.978) 3.349 3.925 ( 0.231 2.128 -0.055) 2.141 3.939 ( 0.543 -0.587 1.109) 1.367 4.034 ( 0.918 -2.424 2.090) 3.330 4.152 ( 0.236 -3.448 1.030) 3.606 4.198 ( 2.043 1.688 3.205) 4.159 4.320 ( 0.450 1.351 -1.372) 1.977 4.382 ( 2.312 5.148 -2.258) 6.078 4.480 ( 4.534 2.979 -1.390) 5.601 4.591 ( -3.120 0.276 1.639) 3.535 4.697 ( 0.794 -2.592 0.564) 2.769 4.829 ( -4.114 -2.890 1.246) 5.179 4.910 ( -3.757 -2.270 -0.699) 4.445 5.171 ( -0.280 0.562 0.850) 1.057 5.191 ( -0.397 -0.686 1.075) 1.335 5.330 ( 0.663 2.308 -3.401) 4.164 5.389 ( 0.020 -0.851 -4.673) 4.750 5.457 ( 1.600 1.619 -2.247) 3.199 5.566 ( 0.928 -0.655 -5.618) 5.732 5.576 ( 0.994 -0.037 -6.013) 6.095 5.617 ( -0.660 -0.115 -5.982) 6.019 5.994 ( -0.881 -0.460 6.901) 6.972 6.020 ( -2.912 -1.155 6.495) 7.211 6.717 ( -1.635 -1.540 0.831) 2.395 6.782 ( -3.437 -4.270 -0.473) 5.501 6.911 ( 1.187 0.664 1.719) 2.192 7.024 ( -3.283 0.272 -0.448) 3.325 7.155 ( 2.731 1.003 -3.581) 4.614 7.204 ( 0.538 -0.043 -3.831) 3.869 ======================= Grid point 108 (27/40) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -6.030 8.258 6.250) 11.984 1.025 ( 6.030 8.258 6.250) 11.984 1.208 ( -7.643 4.402 6.179) 10.769 1.208 ( 7.643 4.402 6.179) 10.769 1.626 ( -4.852 -2.563 5.258) 7.600 1.626 ( 4.852 -2.563 5.258) 7.600 1.800 ( -2.451 -0.858 -3.109) 4.050 1.800 ( 2.451 -0.858 -3.109) 4.050 2.003 ( -4.162 -0.208 -6.081) 7.372 2.003 ( 4.162 -0.208 -6.081) 7.372 2.162 ( -4.702 -0.880 -2.551) 5.421 2.162 ( 4.702 -0.880 -2.551) 5.421 2.443 ( -4.299 -1.496 -10.759) 11.682 2.443 ( 4.299 -1.496 -10.759) 11.682 2.643 ( -6.808 0.659 -4.893) 8.410 2.643 ( 6.808 0.659 -4.893) 8.410 3.004 ( -0.726 2.730 2.990) 4.114 3.004 ( 0.726 2.730 2.990) 4.114 3.110 ( -3.530 2.491 4.996) 6.605 3.110 ( 3.530 2.491 4.996) 6.605 3.215 ( -1.899 0.980 5.833) 6.213 3.215 ( 1.899 0.980 5.833) 6.213 3.547 ( -1.417 0.149 2.108) 2.544 3.547 ( 1.417 0.149 2.108) 2.544 3.743 ( -3.278 -2.896 3.380) 5.528 3.743 ( 3.278 -2.896 3.380) 5.528 3.925 ( -0.696 1.660 -0.050) 1.801 3.925 ( 0.696 1.660 -0.050) 1.801 4.104 ( -3.902 -3.866 2.254) 5.937 4.104 ( 3.902 -3.866 2.254) 5.937 4.274 ( -4.069 -0.245 0.885) 4.171 4.274 ( 4.069 -0.245 0.885) 4.171 4.453 ( -3.990 5.428 -2.296) 7.118 4.453 ( 3.990 5.428 -2.296) 7.118 4.648 ( -5.401 -1.420 3.861) 6.789 4.648 ( 5.401 -1.420 3.861) 6.789 4.826 ( -3.614 -2.589 -2.032) 4.888 4.826 ( 3.614 -2.589 -2.032) 4.888 5.176 ( -0.728 0.195 0.665) 1.005 5.176 ( 0.728 0.195 0.665) 1.005 5.356 ( -1.823 0.773 -3.435) 3.965 5.356 ( 1.823 0.773 -3.435) 3.965 5.530 ( -3.617 0.916 -4.322) 5.710 5.530 ( 3.617 0.916 -4.322) 5.710 5.603 ( -0.959 -0.971 -6.457) 6.600 5.603 ( 0.959 -0.971 -6.457) 6.600 5.987 ( -0.426 -0.244 6.931) 6.948 5.987 ( 0.426 -0.244 6.931) 6.948 6.719 ( -1.891 -2.653 0.263) 3.269 6.719 ( 1.891 -2.653 0.263) 3.269 6.958 ( -2.976 0.279 0.109) 2.991 6.958 ( 2.976 0.279 0.109) 2.991 7.198 ( -1.242 0.428 -3.610) 3.842 7.198 ( 1.242 0.428 -3.610) 3.842 ======================= Grid point 114 (28/40) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 9.720 9.720 6.555) 15.229 1.100 ( 6.742 6.742 10.571) 14.236 1.310 ( 3.480 3.480 6.711) 8.322 1.333 ( 3.853 3.853 0.545) 5.476 1.537 ( -2.797 -2.797 5.821) 7.037 1.573 ( -1.546 -1.546 6.925) 7.262 1.749 ( 0.812 0.812 0.938) 1.483 1.881 ( -0.246 -0.246 -3.184) 3.203 1.881 ( 1.839 1.839 -6.532) 7.031 2.076 ( 1.843 1.843 -10.693) 11.006 2.076 ( -1.724 -1.724 -0.403) 2.471 2.215 ( -4.086 -4.086 -2.684) 6.371 2.362 ( -0.541 -0.541 -12.534) 12.557 2.471 ( -2.733 -2.733 -10.310) 11.011 2.593 ( 1.428 1.428 -6.423) 6.733 2.723 ( -2.263 -2.263 -4.913) 5.864 3.034 ( 4.126 4.126 3.425) 6.766 3.042 ( 2.423 2.423 2.947) 4.519 3.118 ( 2.435 2.435 5.012) 6.081 3.152 ( 1.050 1.050 4.378) 4.623 3.239 ( 0.879 0.879 4.950) 5.104 3.264 ( 0.108 0.108 5.138) 5.141 3.533 ( -1.355 -1.355 2.478) 3.133 3.542 ( -0.802 -0.802 4.070) 4.225 3.661 ( 2.766 2.766 4.266) 5.788 3.801 ( 0.288 0.288 3.344) 3.369 3.910 ( -0.307 -0.307 0.602) 0.742 3.935 ( -0.269 -0.269 -1.380) 1.431 4.021 ( -0.817 -0.817 2.039) 2.344 4.068 ( -3.410 -3.410 0.874) 4.902 4.229 ( 1.182 1.182 4.998) 5.270 4.306 ( -2.165 -2.165 0.824) 3.171 4.506 ( 5.203 5.203 -2.574) 7.795 4.521 ( 2.047 2.047 2.138) 3.599 4.613 ( -0.951 -0.951 -1.367) 1.917 4.655 ( 0.860 0.860 0.197) 1.232 4.752 ( -3.886 -3.886 -0.524) 5.521 4.848 ( -3.671 -3.671 -2.053) 5.583 5.174 ( -0.011 -0.011 0.039) 0.043 5.187 ( -0.045 -0.045 1.032) 1.034 5.368 ( 0.520 0.520 -5.426) 5.475 5.381 ( 0.515 0.515 -2.683) 2.781 5.494 ( 2.163 2.163 -2.898) 4.214 5.564 ( 0.466 0.466 -5.282) 5.323 5.578 ( 0.099 0.099 -6.231) 6.233 5.601 ( -1.473 -1.473 -5.060) 5.472 5.983 ( -0.455 -0.455 6.732) 6.762 5.995 ( -1.108 -1.108 6.487) 6.674 6.679 ( -1.750 -1.750 -0.298) 2.493 6.703 ( -3.053 -3.053 -0.749) 4.382 6.923 ( 0.799 0.799 3.326) 3.513 7.001 ( -2.282 -2.282 1.586) 3.596 7.187 ( 1.812 1.812 -4.811) 5.451 7.212 ( 0.615 0.615 -5.014) 5.089 ======================= Grid point 115 (29/40) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -3.088 8.913 8.381) 12.618 1.210 ( 3.088 8.913 8.381) 12.618 1.333 ( -5.053 6.714 3.632) 9.154 1.333 ( 5.053 6.714 3.632) 9.154 1.535 ( -3.117 -6.049 5.597) 8.811 1.535 ( 3.117 -6.049 5.597) 8.811 1.813 ( -4.234 2.184 0.026) 4.765 1.813 ( 4.234 2.184 0.026) 4.765 1.992 ( -5.719 -1.398 -2.913) 6.568 1.992 ( 5.719 -1.398 -2.913) 6.568 2.133 ( -3.332 -1.289 -6.893) 7.764 2.133 ( 3.332 -1.289 -6.893) 7.764 2.391 ( -3.416 -3.113 -11.732) 12.609 2.391 ( 3.416 -3.113 -11.732) 12.609 2.655 ( -3.762 0.244 -7.194) 8.122 2.655 ( 3.762 0.244 -7.194) 8.122 3.088 ( -0.597 4.958 4.298) 6.589 3.088 ( 0.597 4.958 4.298) 6.589 3.148 ( -1.230 1.151 5.154) 5.422 3.148 ( 1.230 1.151 5.154) 5.422 3.252 ( -0.686 1.603 4.587) 4.908 3.252 ( 0.686 1.603 4.587) 4.908 3.525 ( -0.775 -1.846 3.062) 3.659 3.525 ( 0.775 -1.846 3.062) 3.659 3.747 ( -4.484 3.237 3.857) 6.743 3.747 ( 4.484 3.237 3.857) 6.743 3.937 ( -1.076 -0.707 -0.583) 1.413 3.937 ( 1.076 -0.707 -0.583) 1.413 4.009 ( -2.329 -4.694 1.521) 5.456 4.009 ( 2.329 -4.694 1.521) 5.456 4.260 ( -1.937 -0.780 3.957) 4.474 4.260 ( 1.937 -0.780 3.957) 4.474 4.555 ( -2.749 2.666 -0.192) 3.834 4.555 ( 2.749 2.666 -0.192) 3.834 4.624 ( -4.520 0.674 0.505) 4.598 4.624 ( 4.520 0.674 0.505) 4.598 4.764 ( -4.157 -3.270 -3.345) 6.257 4.764 ( 4.157 -3.270 -3.345) 6.257 5.180 ( -0.494 0.156 0.222) 0.564 5.180 ( 0.494 0.156 0.222) 0.564 5.379 ( -0.679 1.272 -3.690) 3.962 5.379 ( 0.679 1.272 -3.690) 3.962 5.548 ( -2.629 0.595 -4.187) 4.980 5.548 ( 2.629 0.595 -4.187) 4.980 5.580 ( -0.421 -0.962 -5.625) 5.722 5.580 ( 0.421 -0.962 -5.625) 5.722 5.980 ( -0.245 -0.325 6.527) 6.539 5.980 ( 0.245 -0.325 6.527) 6.539 6.664 ( -0.610 -2.180 -0.735) 2.380 6.664 ( 0.610 -2.180 -0.735) 2.380 6.952 ( -2.086 -0.741 2.729) 3.514 6.952 ( 2.086 -0.741 2.729) 3.514 7.215 ( -0.619 0.993 -5.039) 5.173 7.215 ( 0.619 0.993 -5.039) 5.173 ======================= Grid point 125 (30/40) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -0.000 -0.000 11.613) 11.613 1.369 ( 0.000 0.000 11.613) 11.613 1.392 ( -0.000 -0.000 0.618) 0.618 1.392 ( 0.000 0.000 0.618) 0.618 1.427 ( -0.000 -0.000 3.714) 3.714 1.427 ( 0.000 0.000 3.714) 3.714 1.855 ( -0.000 -0.000 7.428) 7.428 1.855 ( 0.000 0.000 7.428) 7.428 1.957 ( -0.000 -0.000 -4.144) 4.144 1.957 ( 0.000 0.000 -4.144) 4.144 2.123 ( 0.000 0.000 -10.402) 10.402 2.123 ( 0.000 0.000 -10.402) 10.402 2.351 ( -0.000 -0.000 -12.125) 12.125 2.351 ( -0.000 -0.000 -12.125) 12.125 2.656 ( -0.000 -0.000 -8.406) 8.406 2.656 ( 0.000 0.000 -8.406) 8.406 3.155 ( -0.000 -0.000 6.110) 6.110 3.155 ( 0.000 0.000 6.110) 6.110 3.166 ( -0.000 -0.000 5.414) 5.414 3.166 ( 0.000 0.000 5.414) 5.414 3.256 ( -0.000 -0.000 1.951) 1.951 3.256 ( 0.000 0.000 1.951) 1.951 3.505 ( 0.000 0.000 3.806) 3.806 3.505 ( 0.000 0.000 3.806) 3.806 3.812 ( 0.000 0.000 4.012) 4.012 3.812 ( 0.000 0.000 4.012) 4.012 3.918 ( -0.000 -0.000 1.730) 1.730 3.918 ( -0.000 -0.000 1.730) 1.730 3.940 ( 0.000 0.000 -0.770) 0.770 3.940 ( 0.000 0.000 -0.770) 0.770 4.253 ( 0.000 0.000 4.584) 4.584 4.253 ( 0.000 0.000 4.584) 4.584 4.557 ( -0.000 -0.000 3.900) 3.900 4.557 ( 0.000 0.000 3.900) 3.900 4.686 ( 0.000 0.000 -8.079) 8.079 4.686 ( 0.000 0.000 -8.079) 8.079 4.695 ( -0.000 -0.000 0.313) 0.313 4.695 ( 0.000 0.000 0.313) 0.313 5.182 ( 0.000 0.000 -0.046) 0.046 5.182 ( 0.000 0.000 -0.046) 0.046 5.395 ( 0.000 0.000 -3.789) 3.789 5.395 ( 0.000 0.000 -3.789) 3.789 5.550 ( -0.000 -0.000 -4.040) 4.040 5.550 ( -0.000 -0.000 -4.040) 4.040 5.572 ( 0.000 0.000 -5.262) 5.262 5.572 ( 0.000 0.000 -5.262) 5.262 5.976 ( 0.000 0.000 6.324) 6.324 5.976 ( 0.000 0.000 6.324) 6.324 6.641 ( 0.000 0.000 -1.150) 1.150 6.641 ( 0.000 0.000 -1.150) 1.150 6.942 ( 0.000 0.000 3.501) 3.501 6.942 ( 0.000 0.000 3.501) 3.501 7.227 ( 0.000 0.000 -5.331) 5.331 7.227 ( 0.000 0.000 -5.331) 5.331 ======================= Grid point 147 (31/40) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 0.000 0.000 0.950) 0.950 0.371 ( 0.000 0.000 0.950) 0.950 1.286 ( 0.000 0.000 2.047) 2.047 1.286 ( 0.000 0.000 2.047) 2.047 1.741 ( 0.000 0.000 8.278) 8.278 1.754 ( 0.000 0.000 -1.011) 1.011 1.754 ( 0.000 0.000 -1.011) 1.011 1.760 ( 0.000 0.000 1.415) 1.415 1.810 ( 0.000 0.000 -5.643) 5.643 1.810 ( 0.000 0.000 -5.643) 5.643 2.036 ( 0.000 0.000 6.385) 6.385 2.153 ( 0.000 0.000 -5.316) 5.316 2.328 ( 0.000 0.000 5.132) 5.132 2.496 ( 0.000 0.000 -3.192) 3.192 2.760 ( 0.000 0.000 -7.697) 7.697 2.774 ( 0.000 0.000 -5.216) 5.216 2.882 ( 0.000 0.000 2.286) 2.286 2.882 ( 0.000 0.000 2.286) 2.286 3.076 ( 0.000 0.000 7.850) 7.850 3.148 ( 0.000 0.000 -0.081) 0.081 3.148 ( 0.000 0.000 -0.081) 0.081 3.212 ( 0.000 0.000 -5.526) 5.526 3.646 ( 0.000 0.000 4.155) 4.155 3.705 ( 0.000 0.000 -1.990) 1.990 3.865 ( 0.000 0.000 4.939) 4.939 3.865 ( 0.000 0.000 4.939) 4.939 3.929 ( 0.000 0.000 3.976) 3.976 3.968 ( 0.000 0.000 -1.257) 1.257 3.968 ( 0.000 0.000 -1.257) 1.257 4.041 ( 0.000 0.000 -6.839) 6.839 4.097 ( 0.000 0.000 1.223) 1.223 4.097 ( 0.000 0.000 1.223) 1.223 4.327 ( 0.000 0.000 0.092) 0.092 4.327 ( 0.000 0.000 0.092) 0.092 4.685 ( 0.000 0.000 1.803) 1.803 4.724 ( 0.000 0.000 -2.150) 2.150 5.017 ( 0.000 0.000 0.515) 0.515 5.023 ( 0.000 0.000 -0.289) 0.289 5.245 ( 0.000 0.000 2.734) 2.734 5.245 ( 0.000 0.000 2.734) 2.734 5.282 ( 0.000 0.000 6.519) 6.519 5.369 ( 0.000 0.000 0.382) 0.382 5.401 ( 0.000 0.000 -5.886) 5.886 5.401 ( 0.000 0.000 -5.886) 5.886 5.444 ( 0.000 0.000 -1.930) 1.930 5.498 ( 0.000 0.000 -4.456) 4.456 6.146 ( 0.000 0.000 4.084) 4.084 6.200 ( 0.000 0.000 -1.519) 1.519 6.833 ( 0.000 0.000 1.299) 1.299 6.833 ( 0.000 0.000 1.299) 1.299 6.991 ( 0.000 0.000 -2.269) 2.269 6.991 ( 0.000 0.000 -2.269) 2.269 7.122 ( 0.000 0.000 2.644) 2.644 7.167 ( 0.000 0.000 -1.889) 1.889 ======================= Grid point 148 (32/40) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 10.534 0.000 0.350) 10.540 0.712 ( 23.477 0.000 1.467) 23.523 1.259 ( -2.809 0.000 2.096) 3.504 1.323 ( 3.023 0.000 4.463) 5.391 1.703 ( -2.775 0.000 4.105) 4.955 1.729 ( -1.101 0.000 1.148) 1.591 1.755 ( -0.406 0.000 0.015) 0.406 1.774 ( 1.137 0.000 -2.755) 2.981 1.808 ( 0.300 0.000 -1.606) 1.634 1.852 ( 3.311 0.000 -4.949) 5.954 2.053 ( 1.139 0.000 5.001) 5.129 2.184 ( 3.261 0.000 -5.575) 6.459 2.292 ( -3.178 0.000 2.404) 3.985 2.421 ( -6.348 0.000 -4.551) 7.811 2.686 ( -5.749 0.000 -3.486) 6.723 2.781 ( 1.316 0.000 -3.082) 3.351 2.918 ( 2.967 0.000 1.264) 3.225 2.962 ( 3.914 0.000 2.502) 4.646 3.028 ( -3.561 0.000 1.468) 3.852 3.164 ( 2.070 0.000 1.299) 2.444 3.207 ( 4.514 0.000 -0.772) 4.580 3.234 ( 1.491 0.000 -1.461) 2.088 3.615 ( -1.848 0.000 3.150) 3.652 3.650 ( -3.570 0.000 0.389) 3.592 3.814 ( -3.979 0.000 2.530) 4.715 3.874 ( -0.983 0.000 3.204) 3.351 3.935 ( 1.430 0.000 2.938) 3.268 3.974 ( 1.000 0.000 1.011) 1.422 4.027 ( 5.678 0.000 -2.598) 6.245 4.069 ( 0.943 0.000 1.324) 1.625 4.120 ( 4.805 0.000 -3.981) 6.240 4.230 ( 7.162 0.000 1.814) 7.389 4.314 ( -0.556 0.000 -0.835) 1.004 4.329 ( 0.405 0.000 0.575) 0.704 4.673 ( -1.432 0.000 1.061) 1.782 4.708 ( -0.920 0.000 -1.526) 1.782 4.977 ( -3.616 0.000 0.435) 3.642 4.997 ( -2.275 0.000 -0.087) 2.276 5.233 ( -1.286 0.000 3.419) 3.653 5.245 ( -0.240 0.000 1.529) 1.547 5.268 ( -1.083 0.000 1.985) 2.261 5.364 ( -0.321 0.000 0.812) 0.873 5.410 ( 0.935 0.000 -3.080) 3.219 5.418 ( 0.642 0.000 -4.530) 4.576 5.451 ( 1.020 0.000 -3.092) 3.256 5.502 ( 0.399 0.000 -4.788) 4.805 6.130 ( -1.428 0.000 3.670) 3.938 6.170 ( -2.445 0.000 -0.206) 2.454 6.809 ( -2.282 0.000 1.177) 2.568 6.846 ( 1.141 0.000 0.867) 1.433 6.951 ( -3.821 0.000 -1.516) 4.111 7.014 ( 1.519 0.000 -1.780) 2.340 7.100 ( -1.851 0.000 1.408) 2.325 7.158 ( 0.024 0.000 -1.549) 1.549 ======================= Grid point 149 (33/40) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 12.295 0.000 0.374) 12.301 1.125 ( 8.492 0.000 5.490) 10.112 1.177 ( 0.752 0.000 0.570) 0.944 1.377 ( 1.429 0.000 7.358) 7.495 1.651 ( -1.375 0.000 3.106) 3.397 1.704 ( -1.825 0.000 -3.289) 3.761 1.764 ( 2.200 0.000 1.522) 2.675 1.818 ( 3.200 0.000 -1.114) 3.388 1.843 ( 2.857 0.000 0.252) 2.868 1.921 ( 2.361 0.000 -3.190) 3.968 2.068 ( 0.031 0.000 0.685) 0.686 2.205 ( -3.574 0.000 -5.914) 6.910 2.254 ( -1.720 0.000 -2.614) 3.129 2.328 ( 2.469 0.000 -5.040) 5.612 2.553 ( -6.554 0.000 -1.212) 6.665 2.737 ( -7.485 0.000 -2.187) 7.798 2.957 ( 1.164 0.000 0.300) 1.202 2.982 ( 2.521 0.000 0.526) 2.576 3.069 ( 4.585 0.000 2.035) 5.016 3.229 ( 3.179 0.000 2.447) 4.012 3.243 ( -0.336 0.000 1.572) 1.608 3.289 ( 2.238 0.000 0.699) 2.344 3.586 ( -2.326 0.000 1.652) 2.853 3.591 ( -1.144 0.000 1.268) 1.707 3.783 ( 1.510 0.000 1.503) 2.131 3.853 ( -1.100 0.000 0.806) 1.363 3.907 ( -1.790 0.000 1.589) 2.394 4.005 ( -0.165 0.000 1.714) 1.722 4.096 ( 2.740 0.000 0.988) 2.913 4.158 ( 4.576 0.000 1.661) 4.868 4.220 ( 3.906 0.000 -3.532) 5.266 4.279 ( 1.320 0.000 -0.171) 1.331 4.303 ( -1.276 0.000 2.707) 2.992 4.402 ( 2.848 0.000 -2.409) 3.731 4.643 ( 0.628 0.000 1.947) 2.046 4.721 ( 2.397 0.000 -0.795) 2.526 4.883 ( -5.482 0.000 0.750) 5.533 4.925 ( -4.728 0.000 -0.626) 4.769 5.201 ( -1.261 0.000 2.372) 2.687 5.222 ( -1.623 0.000 0.676) 1.758 5.266 ( 0.888 0.000 -1.988) 2.178 5.337 ( -2.108 0.000 0.088) 2.109 5.425 ( 0.949 0.000 0.023) 0.949 5.444 ( 1.344 0.000 -5.019) 5.195 5.480 ( 1.257 0.000 -3.741) 3.947 5.506 ( -0.129 0.000 -3.885) 3.887 6.098 ( -1.332 0.000 2.731) 3.039 6.121 ( -2.068 0.000 2.211) 3.028 6.759 ( -1.762 0.000 0.750) 1.915 6.848 ( -5.046 0.000 -0.177) 5.049 6.879 ( 1.665 0.000 -0.212) 1.679 6.992 ( -3.157 0.000 -0.473) 3.192 7.113 ( 2.649 0.000 -0.775) 2.760 7.168 ( 0.424 0.000 -1.173) 1.247 ======================= Grid point 150 (34/40) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -10.427 0.000 1.174) 10.493 0.978 ( 10.427 0.000 1.174) 10.493 1.348 ( -4.795 0.000 7.957) 9.290 1.348 ( 4.795 0.000 7.957) 9.290 1.662 ( -1.882 0.000 -1.906) 2.679 1.662 ( 1.882 0.000 -1.906) 2.679 1.842 ( -3.191 0.000 3.215) 4.530 1.842 ( 3.191 0.000 3.215) 4.530 1.905 ( -3.399 0.000 -1.189) 3.601 1.905 ( 3.399 0.000 -1.189) 3.601 2.095 ( -4.540 0.000 -7.122) 8.446 2.095 ( 4.540 0.000 -7.122) 8.446 2.316 ( -5.978 0.000 -2.301) 6.405 2.316 ( 5.978 0.000 -2.301) 6.405 2.553 ( -7.862 0.000 -2.964) 8.403 2.553 ( 7.862 0.000 -2.964) 8.403 2.996 ( -1.160 0.000 0.300) 1.198 2.996 ( 1.160 0.000 0.300) 1.198 3.176 ( -5.091 0.000 2.984) 5.901 3.176 ( 5.091 0.000 2.984) 5.901 3.292 ( -1.729 0.000 2.380) 2.942 3.292 ( 1.729 0.000 2.380) 2.942 3.567 ( -0.533 0.000 0.496) 0.728 3.567 ( 0.533 0.000 0.496) 0.728 3.825 ( -1.458 0.000 1.516) 2.103 3.825 ( 1.458 0.000 1.516) 2.103 3.941 ( -4.639 0.000 1.007) 4.747 3.941 ( 4.639 0.000 1.007) 4.747 4.166 ( -3.040 0.000 1.214) 3.273 4.166 ( 3.040 0.000 1.214) 3.273 4.275 ( -1.438 0.000 -0.436) 1.503 4.275 ( 1.438 0.000 -0.436) 1.503 4.358 ( -4.951 0.000 -0.568) 4.984 4.358 ( 4.951 0.000 -0.568) 4.984 4.736 ( -5.870 0.000 2.586) 6.415 4.736 ( 5.870 0.000 2.586) 6.415 4.820 ( -4.289 0.000 -1.755) 4.634 4.820 ( 4.289 0.000 -1.755) 4.634 5.195 ( -0.690 0.000 1.059) 1.264 5.195 ( 0.690 0.000 1.059) 1.264 5.295 ( -1.790 0.000 -1.805) 2.542 5.295 ( 1.790 0.000 -1.805) 2.542 5.448 ( -0.918 0.000 -2.456) 2.622 5.448 ( 0.918 0.000 -2.456) 2.622 5.498 ( -0.614 0.000 -3.415) 3.470 5.498 ( 0.614 0.000 -3.415) 3.470 6.091 ( -0.716 0.000 2.744) 2.836 6.091 ( 0.716 0.000 2.744) 2.836 6.763 ( -2.391 0.000 0.238) 2.403 6.763 ( 2.391 0.000 0.238) 2.403 6.927 ( -2.842 0.000 -0.483) 2.883 6.927 ( 2.842 0.000 -0.483) 2.883 7.159 ( -1.434 0.000 -0.985) 1.740 7.159 ( 1.434 0.000 -0.985) 1.740 ======================= Grid point 155 (35/40) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 12.606 12.606 4.208) 18.317 0.802 ( 13.463 13.463 -1.447) 19.095 1.300 ( 1.094 1.094 5.027) 5.260 1.318 ( 1.634 1.634 2.973) 3.766 1.705 ( -0.404 -0.404 4.128) 4.167 1.726 ( -0.673 -0.673 4.788) 4.882 1.735 ( -0.419 -0.419 0.354) 0.691 1.774 ( -0.160 -0.160 -4.509) 4.515 1.821 ( 0.922 0.922 -6.134) 6.271 1.840 ( -0.009 -0.009 -2.210) 2.210 2.074 ( 1.318 1.318 4.554) 4.920 2.199 ( 1.724 1.724 -6.571) 7.009 2.257 ( -2.857 -2.857 0.344) 4.055 2.365 ( -4.723 -4.723 -6.107) 9.050 2.699 ( -3.263 -3.263 -0.621) 4.657 2.727 ( -0.909 -0.909 -2.358) 2.686 2.940 ( 2.197 2.197 2.711) 4.124 2.986 ( 1.957 1.957 -1.237) 3.032 3.085 ( 1.968 1.968 3.160) 4.211 3.115 ( 0.185 0.185 -0.713) 0.759 3.256 ( 3.010 3.010 0.113) 4.258 3.262 ( 1.875 1.875 -0.067) 2.653 3.609 ( -0.421 -0.421 3.005) 3.064 3.632 ( -1.451 -1.451 0.582) 2.133 3.784 ( -2.358 -2.358 5.614) 6.530 3.882 ( -1.470 -1.470 -3.485) 4.058 3.890 ( -0.905 -0.905 3.846) 4.054 3.938 ( -1.192 -1.192 -0.738) 1.840 4.067 ( 3.442 3.442 2.152) 5.322 4.111 ( 3.237 3.237 -1.339) 4.769 4.222 ( 2.978 2.978 2.319) 4.807 4.255 ( 4.584 4.584 -0.489) 6.502 4.323 ( 0.036 0.036 -0.565) 0.567 4.337 ( 2.298 2.298 -1.276) 3.491 4.664 ( -1.041 -1.041 0.878) 1.714 4.685 ( -1.508 -1.508 -1.176) 2.435 4.950 ( -3.077 -3.077 0.914) 4.447 4.962 ( -2.666 -2.666 -0.563) 3.812 5.220 ( -1.222 -1.222 1.653) 2.391 5.243 ( 0.050 0.050 3.120) 3.121 5.264 ( -0.801 -0.801 0.311) 1.175 5.351 ( -0.622 -0.622 -2.365) 2.524 5.420 ( 0.609 0.609 -1.187) 1.467 5.431 ( 1.022 1.022 -1.802) 2.311 5.459 ( 0.759 0.759 -3.450) 3.613 5.504 ( 0.324 0.324 -5.497) 5.516 6.118 ( -1.054 -1.054 3.502) 3.805 6.148 ( -1.901 -1.901 0.572) 2.748 6.789 ( -2.354 -2.354 1.457) 3.634 6.815 ( -2.034 -2.034 -0.865) 3.004 6.964 ( -0.104 -0.104 2.105) 2.110 7.023 ( 1.513 1.513 -3.706) 4.279 7.094 ( -1.067 -1.067 1.809) 2.356 7.137 ( -0.850 -0.850 -2.409) 2.693 ======================= Grid point 156 (36/40) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 9.050 14.990 1.818) 17.604 1.146 ( 10.956 3.002 4.101) 12.077 1.273 ( -0.513 7.142 1.853) 7.396 1.380 ( 1.876 0.516 6.917) 7.185 1.676 ( -0.982 2.199 4.649) 5.236 1.716 ( -1.263 1.312 -2.308) 2.940 1.743 ( 1.415 -1.757 2.803) 3.598 1.796 ( 2.363 -1.227 -1.567) 3.090 1.832 ( 1.914 -1.930 0.063) 2.719 1.891 ( 3.019 -1.783 -4.747) 5.901 2.072 ( -1.776 -0.278 -1.072) 2.093 2.180 ( -4.768 -2.460 -7.259) 9.027 2.230 ( 0.202 -1.651 -1.851) 2.489 2.323 ( 2.887 -0.461 -6.050) 6.720 2.564 ( -6.738 0.142 0.520) 6.760 2.693 ( -5.311 -3.911 -3.114) 7.293 2.985 ( 2.593 3.649 0.689) 4.530 3.040 ( 1.090 2.648 0.302) 2.879 3.086 ( 3.657 3.469 1.993) 5.420 3.212 ( 4.734 -0.829 2.222) 5.295 3.276 ( -0.718 2.400 1.604) 2.974 3.310 ( 1.501 1.435 1.257) 2.428 3.575 ( -1.416 0.664 1.456) 2.137 3.626 ( -1.439 0.674 1.804) 2.404 3.750 ( 0.935 -1.703 3.481) 3.986 3.839 ( -1.517 -0.876 1.561) 2.346 3.874 ( -0.836 -1.693 -2.733) 3.322 3.973 ( 2.097 -2.899 0.468) 3.609 4.098 ( 0.467 -0.643 3.336) 3.429 4.166 ( 1.674 -0.617 0.704) 1.918 4.269 ( 1.744 2.950 2.732) 4.382 4.302 ( 0.083 2.985 -0.277) 2.999 4.341 ( 2.279 4.028 -1.212) 4.785 4.425 ( 3.034 1.733 -3.503) 4.948 4.633 ( 0.223 -0.633 1.919) 2.033 4.694 ( 2.362 -2.359 -0.521) 3.379 4.857 ( -5.633 -2.621 1.169) 6.322 4.890 ( -4.622 -3.099 -0.989) 5.652 5.195 ( -0.816 -0.567 1.359) 1.683 5.228 ( -1.843 0.000 1.784) 2.565 5.261 ( 1.249 0.146 -2.172) 2.509 5.335 ( -1.416 -0.297 -1.886) 2.377 5.433 ( 1.108 0.990 -1.001) 1.792 5.454 ( 0.967 0.795 -2.247) 2.572 5.483 ( 1.121 -0.012 -3.295) 3.481 5.506 ( -0.312 0.106 -4.553) 4.565 6.093 ( -1.121 -0.432 2.821) 3.066 6.109 ( -1.616 -1.042 2.237) 2.949 6.731 ( -2.287 -2.413 0.553) 3.370 6.768 ( -2.786 -4.552 -0.720) 5.385 6.950 ( -0.305 3.560 1.777) 3.990 7.020 ( -2.741 2.311 -0.358) 3.603 7.098 ( 2.560 -1.172 -1.533) 3.206 7.145 ( 0.713 -1.868 -1.891) 2.752 ======================= Grid point 157 (37/40) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -7.790 10.779 1.888) 13.433 1.105 ( 7.790 10.779 1.888) 13.433 1.366 ( -3.616 1.799 7.049) 8.125 1.366 ( 3.616 1.799 7.049) 8.125 1.685 ( -1.366 2.331 -1.123) 2.926 1.685 ( 1.366 2.331 -1.123) 2.926 1.798 ( -2.841 -3.947 4.997) 6.973 1.798 ( 2.841 -3.947 4.997) 6.973 1.902 ( -3.073 0.148 -2.748) 4.126 1.902 ( 3.073 0.148 -2.748) 4.126 2.069 ( -3.734 -2.637 -8.504) 9.655 2.069 ( 3.734 -2.637 -8.504) 9.655 2.307 ( -5.531 -1.097 -1.383) 5.806 2.307 ( 5.531 -1.097 -1.383) 5.806 2.551 ( -6.231 -0.649 -3.364) 7.111 2.551 ( 6.231 -0.649 -3.364) 7.111 3.033 ( -1.526 3.708 0.539) 4.046 3.033 ( 1.526 3.708 0.539) 4.046 3.194 ( -5.259 1.536 2.508) 6.026 3.194 ( 5.259 1.536 2.508) 6.026 3.303 ( -2.238 1.030 2.591) 3.575 3.303 ( 2.238 1.030 2.591) 3.575 3.579 ( -1.824 0.842 0.836) 2.175 3.579 ( 1.824 0.842 0.836) 2.175 3.794 ( -2.356 -2.054 1.522) 3.476 3.794 ( 2.356 -2.054 1.522) 3.476 3.928 ( -4.790 -0.350 0.137) 4.805 3.928 ( 4.790 -0.350 0.137) 4.805 4.151 ( -3.065 -3.821 2.149) 5.349 4.151 ( 3.065 -3.821 2.149) 5.349 4.293 ( -0.941 3.431 0.760) 3.638 4.293 ( 0.941 3.431 0.760) 3.638 4.403 ( -3.287 3.288 -2.146) 5.121 4.403 ( 3.287 3.288 -2.146) 5.121 4.716 ( -5.584 -1.790 2.558) 6.397 4.716 ( 5.584 -1.790 2.558) 6.397 4.787 ( -4.259 -2.911 -1.624) 5.408 4.787 ( 4.259 -2.911 -1.624) 5.408 5.196 ( -0.954 -0.053 1.093) 1.452 5.196 ( 0.954 -0.053 1.093) 1.452 5.297 ( -2.010 0.424 -2.168) 2.987 5.297 ( 2.010 0.424 -2.168) 2.987 5.458 ( -0.795 0.838 -2.465) 2.722 5.458 ( 0.795 0.838 -2.465) 2.722 5.497 ( -0.415 -0.181 -3.093) 3.126 5.497 ( 0.415 -0.181 -3.093) 3.126 6.086 ( -0.502 -0.448 2.707) 2.789 6.086 ( 0.502 -0.448 2.707) 2.789 6.720 ( -1.252 -3.407 -0.065) 3.631 6.720 ( 1.252 -3.407 -0.065) 3.631 6.967 ( -1.952 2.963 0.516) 3.586 6.967 ( 1.952 2.963 0.516) 3.586 7.142 ( -1.207 -1.439 -1.691) 2.527 7.142 ( 1.207 -1.439 -1.691) 2.527 ======================= Grid point 163 (38/40) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 9.895 9.895 4.878) 14.819 1.250 ( 7.735 7.735 2.760) 11.282 1.385 ( 2.377 2.377 4.340) 5.490 1.414 ( 2.553 2.553 2.583) 4.440 1.690 ( -1.345 -1.345 9.177) 9.372 1.717 ( -0.232 -0.232 5.328) 5.338 1.772 ( 0.802 0.802 2.359) 2.618 1.788 ( 1.615 1.615 -4.600) 5.136 1.797 ( 1.340 1.340 -0.862) 2.082 1.882 ( 1.908 1.908 -8.144) 8.579 2.037 ( -2.894 -2.894 -5.783) 7.085 2.101 ( -5.042 -5.042 -9.588) 11.949 2.217 ( 0.469 0.469 1.919) 2.030 2.315 ( -0.622 -0.622 -5.655) 5.723 2.523 ( -3.212 -3.212 0.810) 4.614 2.606 ( -4.386 -4.386 -6.081) 8.686 3.083 ( 4.316 4.316 1.465) 6.278 3.089 ( 3.836 3.836 1.088) 5.533 3.193 ( 2.484 2.484 2.299) 4.198 3.203 ( 2.466 2.466 1.160) 3.675 3.315 ( 0.379 0.379 2.430) 2.489 3.328 ( 0.381 0.381 1.223) 1.336 3.584 ( -1.076 -1.076 2.404) 2.845 3.603 ( -1.062 -1.062 1.113) 1.869 3.752 ( 1.779 1.779 5.116) 5.702 3.852 ( 0.500 0.500 -4.601) 4.655 3.863 ( 0.248 0.248 2.825) 2.846 3.912 ( -0.005 -0.005 -2.044) 2.044 4.089 ( -2.879 -2.879 2.827) 4.957 4.095 ( -3.229 -3.229 1.452) 4.792 4.331 ( 2.021 2.021 5.032) 5.787 4.341 ( 0.907 0.907 3.546) 3.770 4.437 ( 3.518 3.518 -4.193) 6.506 4.466 ( 2.236 2.236 -6.440) 7.174 4.628 ( -0.102 -0.102 2.559) 2.563 4.658 ( 0.673 0.673 -0.280) 0.993 4.776 ( -4.918 -4.918 2.006) 7.238 4.812 ( -4.314 -4.314 -1.680) 6.328 5.185 ( -0.162 -0.162 1.237) 1.258 5.212 ( -1.130 -1.130 0.169) 1.607 5.283 ( 1.658 1.658 -1.047) 2.569 5.331 ( -0.149 -0.149 -3.164) 3.171 5.456 ( 1.008 1.008 -0.654) 1.568 5.470 ( 0.738 0.738 -2.394) 2.611 5.485 ( 0.274 0.274 -2.918) 2.944 5.503 ( -0.525 -0.525 -4.079) 4.147 6.081 ( -0.646 -0.646 2.843) 2.986 6.087 ( -0.941 -0.941 2.370) 2.719 6.677 ( -2.443 -2.443 0.178) 3.459 6.687 ( -2.960 -2.960 -0.801) 4.262 6.998 ( 1.042 1.042 4.281) 4.527 7.048 ( -1.072 -1.072 3.091) 3.443 7.090 ( 1.385 1.385 -4.934) 5.308 7.120 ( -0.079 -0.079 -4.229) 4.230 ======================= Grid point 164 (39/40) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -2.511 9.725 3.281) 10.566 1.336 ( 2.511 9.725 3.281) 10.566 1.419 ( -1.883 3.126 3.973) 5.394 1.419 ( 1.883 3.126 3.973) 5.394 1.693 ( -1.686 -4.543 9.510) 10.673 1.693 ( 1.686 -4.543 9.510) 10.673 1.776 ( -1.066 5.264 -2.238) 5.818 1.776 ( 1.066 5.264 -2.238) 5.818 1.912 ( -4.370 0.662 -3.514) 5.647 1.912 ( 4.370 0.662 -3.514) 5.647 1.999 ( -3.111 -3.677 -9.678) 10.810 1.999 ( 3.111 -3.677 -9.678) 10.810 2.263 ( -3.838 -3.020 0.516) 4.911 2.263 ( 3.838 -3.020 0.516) 4.911 2.519 ( -3.194 -2.095 -5.443) 6.649 2.519 ( 3.194 -2.095 -5.443) 6.649 3.139 ( -1.620 5.965 1.087) 6.276 3.139 ( 1.620 5.965 1.087) 6.276 3.227 ( -3.711 1.373 2.261) 4.557 3.227 ( 3.711 1.373 2.261) 4.557 3.319 ( -1.743 -0.400 1.931) 2.632 3.319 ( 1.743 -0.400 1.931) 2.632 3.580 ( -0.996 -0.628 1.804) 2.154 3.580 ( 0.996 -0.628 1.804) 2.154 3.802 ( -2.726 3.418 1.350) 4.576 3.802 ( 2.726 3.418 1.350) 4.576 3.921 ( -3.664 -0.688 -0.546) 3.768 3.921 ( 3.664 -0.688 -0.546) 3.768 4.044 ( -2.577 -5.846 1.364) 6.533 4.044 ( 2.577 -5.846 1.364) 6.533 4.350 ( -0.215 1.485 5.124) 5.339 4.350 ( 0.215 1.485 5.124) 5.339 4.478 ( -1.115 3.573 -5.846) 6.941 4.478 ( 1.115 3.573 -5.846) 6.941 4.671 ( -4.260 -2.327 2.874) 5.641 4.671 ( 4.260 -2.327 2.874) 5.641 4.722 ( -4.070 -2.847 -1.470) 5.180 4.722 ( 4.070 -2.847 -1.470) 5.180 5.192 ( -0.739 -0.295 0.732) 1.081 5.192 ( 0.739 -0.295 0.732) 1.081 5.317 ( -1.338 1.304 -2.177) 2.869 5.317 ( 1.338 1.304 -2.177) 2.869 5.475 ( -0.627 0.723 -2.482) 2.660 5.475 ( 0.627 0.723 -2.482) 2.660 5.490 ( -0.400 -0.455 -2.631) 2.700 5.490 ( 0.400 -0.455 -2.631) 2.700 6.075 ( -0.149 -0.544 2.621) 2.681 6.075 ( 0.149 -0.544 2.621) 2.681 6.652 ( -0.305 -2.679 -0.391) 2.725 6.652 ( 0.305 -2.679 -0.391) 2.725 7.016 ( -1.219 1.180 3.419) 3.816 7.016 ( 1.219 1.180 3.419) 3.816 7.118 ( -0.712 -0.402 -4.295) 4.372 7.118 ( 0.712 -0.402 -4.295) 4.372 ======================= Grid point 174 (40/40) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 0.000 0.000 3.298) 3.298 1.437 ( 0.000 0.000 3.298) 3.298 1.475 ( 0.000 0.000 0.381) 0.381 1.475 ( 0.000 0.000 0.381) 0.381 1.623 ( 0.000 0.000 13.565) 13.565 1.623 ( 0.000 0.000 13.565) 13.565 1.882 ( -0.000 -0.000 -8.103) 8.103 1.882 ( -0.000 -0.000 -8.103) 8.103 1.901 ( -0.000 -0.000 -1.016) 1.016 1.901 ( 0.000 0.000 -1.016) 1.016 1.948 ( -0.000 -0.000 -6.235) 6.235 1.948 ( 0.000 0.000 -6.235) 6.235 2.219 ( 0.000 0.000 1.386) 1.386 2.219 ( 0.000 0.000 1.386) 1.386 2.491 ( -0.000 -0.000 -7.065) 7.065 2.491 ( 0.000 0.000 -7.065) 7.065 3.241 ( -0.000 -0.000 2.368) 2.368 3.241 ( 0.000 0.000 2.368) 2.368 3.243 ( -0.000 -0.000 2.108) 2.108 3.243 ( 0.000 0.000 2.108) 2.108 3.275 ( -0.000 -0.000 0.268) 0.268 3.275 ( -0.000 -0.000 0.268) 0.268 3.575 ( 0.000 0.000 2.404) 2.404 3.575 ( 0.000 0.000 2.404) 2.404 3.881 ( -0.000 -0.000 2.752) 2.752 3.881 ( 0.000 0.000 2.752) 2.752 3.920 ( -0.000 -0.000 -1.379) 1.379 3.920 ( 0.000 0.000 -1.379) 1.379 3.937 ( -0.000 -0.000 0.269) 0.269 3.937 ( 0.000 0.000 0.269) 0.269 4.363 ( 0.000 0.000 6.438) 6.438 4.363 ( 0.000 0.000 6.438) 6.438 4.522 ( 0.000 0.000 -8.049) 8.049 4.522 ( 0.000 0.000 -8.049) 8.049 4.639 ( -0.000 -0.000 3.863) 3.863 4.639 ( 0.000 0.000 3.863) 3.863 4.691 ( 0.000 0.000 -1.213) 1.213 4.691 ( 0.000 0.000 -1.213) 1.213 5.188 ( 0.000 0.000 0.487) 0.487 5.188 ( 0.000 0.000 0.487) 0.487 5.334 ( -0.000 -0.000 -1.978) 1.978 5.334 ( 0.000 0.000 -1.978) 1.978 5.481 ( -0.000 -0.000 -2.214) 2.214 5.481 ( -0.000 -0.000 -2.214) 2.214 5.486 ( 0.000 0.000 -2.756) 2.756 5.486 ( 0.000 0.000 -2.756) 2.756 6.068 ( 0.000 0.000 2.567) 2.567 6.068 ( 0.000 0.000 2.567) 2.567 6.623 ( 0.000 0.000 -0.527) 0.527 6.623 ( 0.000 0.000 -0.527) 0.527 7.022 ( 0.000 0.000 4.573) 4.573 7.022 ( 0.000 0.000 4.573) 4.573 7.120 ( 0.000 0.000 -5.328) 5.328 7.120 ( 0.000 0.000 -5.328) 5.328 =================== 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 3/13608 10.0 114.958 114.958 47.532 -0.000 -0.000 0.000 3/13608 20.0 34.146 34.146 17.926 -0.000 -0.000 0.000 3/13608 30.0 15.094 15.094 9.743 -0.000 -0.000 0.000 3/13608 40.0 8.334 8.334 6.225 -0.000 -0.000 0.000 3/13608 50.0 5.407 5.407 4.446 -0.000 -0.000 0.000 3/13608 60.0 3.916 3.916 3.430 -0.000 -0.000 0.000 3/13608 70.0 3.052 3.052 2.791 -0.000 -0.000 0.000 3/13608 80.0 2.499 2.499 2.357 -0.000 -0.000 0.000 3/13608 90.0 2.119 2.119 2.043 -0.000 -0.000 0.000 3/13608 100.0 1.842 1.842 1.807 -0.000 -0.000 0.000 3/13608 110.0 1.632 1.632 1.622 -0.000 -0.000 0.000 3/13608 120.0 1.467 1.467 1.473 -0.000 -0.000 0.000 3/13608 130.0 1.334 1.334 1.350 -0.000 -0.000 0.000 3/13608 140.0 1.224 1.224 1.247 -0.000 -0.000 0.000 3/13608 150.0 1.131 1.131 1.159 -0.000 -0.000 0.000 3/13608 160.0 1.052 1.052 1.083 -0.000 -0.000 0.000 3/13608 170.0 0.984 0.984 1.017 -0.000 -0.000 0.000 3/13608 180.0 0.925 0.925 0.958 -0.000 -0.000 0.000 3/13608 190.0 0.872 0.872 0.907 -0.000 -0.000 0.000 3/13608 200.0 0.826 0.826 0.860 -0.000 -0.000 0.000 3/13608 210.0 0.784 0.784 0.818 -0.000 -0.000 0.000 3/13608 220.0 0.746 0.746 0.781 -0.000 -0.000 0.000 3/13608 230.0 0.712 0.712 0.746 -0.000 -0.000 0.000 3/13608 240.0 0.681 0.681 0.715 -0.000 -0.000 0.000 3/13608 250.0 0.653 0.653 0.686 -0.000 -0.000 0.000 3/13608 260.0 0.627 0.627 0.659 -0.000 -0.000 0.000 3/13608 270.0 0.603 0.603 0.635 -0.000 -0.000 0.000 3/13608 280.0 0.581 0.581 0.612 -0.000 -0.000 0.000 3/13608 290.0 0.560 0.560 0.591 -0.000 -0.000 0.000 3/13608 300.0 0.541 0.541 0.571 -0.000 -0.000 0.000 3/13608 310.0 0.523 0.523 0.552 -0.000 -0.000 0.000 3/13608 320.0 0.506 0.506 0.535 -0.000 -0.000 0.000 3/13608 330.0 0.491 0.491 0.519 -0.000 -0.000 0.000 3/13608 340.0 0.476 0.476 0.504 -0.000 -0.000 0.000 3/13608 350.0 0.462 0.462 0.489 -0.000 -0.000 0.000 3/13608 360.0 0.449 0.449 0.476 -0.000 -0.000 0.000 3/13608 370.0 0.437 0.437 0.463 -0.000 -0.000 0.000 3/13608 380.0 0.425 0.425 0.451 -0.000 -0.000 0.000 3/13608 390.0 0.414 0.414 0.439 -0.000 -0.000 0.000 3/13608 400.0 0.404 0.404 0.428 -0.000 -0.000 0.000 3/13608 410.0 0.394 0.394 0.418 -0.000 -0.000 0.000 3/13608 420.0 0.384 0.384 0.408 -0.000 -0.000 0.000 3/13608 430.0 0.375 0.375 0.398 -0.000 -0.000 0.000 3/13608 440.0 0.367 0.367 0.389 -0.000 -0.000 0.000 3/13608 450.0 0.358 0.358 0.381 -0.000 -0.000 0.000 3/13608 460.0 0.350 0.350 0.372 -0.000 -0.000 0.000 3/13608 470.0 0.343 0.343 0.364 -0.000 -0.000 0.000 3/13608 480.0 0.336 0.336 0.357 -0.000 -0.000 0.000 3/13608 490.0 0.329 0.329 0.350 -0.000 -0.000 0.000 3/13608 500.0 0.322 0.322 0.343 -0.000 -0.000 0.000 3/13608 510.0 0.316 0.316 0.336 -0.000 -0.000 0.000 3/13608 520.0 0.310 0.310 0.329 -0.000 -0.000 0.000 3/13608 530.0 0.304 0.304 0.323 -0.000 -0.000 0.000 3/13608 540.0 0.298 0.298 0.317 -0.000 -0.000 0.000 3/13608 550.0 0.293 0.293 0.312 -0.000 -0.000 0.000 3/13608 560.0 0.288 0.288 0.306 -0.000 -0.000 0.000 3/13608 570.0 0.283 0.283 0.301 -0.000 -0.000 0.000 3/13608 580.0 0.278 0.278 0.295 -0.000 -0.000 0.000 3/13608 590.0 0.273 0.273 0.290 -0.000 -0.000 0.000 3/13608 600.0 0.268 0.268 0.286 -0.000 -0.000 0.000 3/13608 610.0 0.264 0.264 0.281 -0.000 -0.000 0.000 3/13608 620.0 0.260 0.260 0.276 -0.000 -0.000 0.000 3/13608 630.0 0.256 0.256 0.272 -0.000 -0.000 0.000 3/13608 640.0 0.252 0.252 0.268 -0.000 -0.000 0.000 3/13608 650.0 0.248 0.248 0.264 -0.000 -0.000 0.000 3/13608 660.0 0.244 0.244 0.260 -0.000 -0.000 0.000 3/13608 670.0 0.240 0.240 0.256 -0.000 -0.000 0.000 3/13608 680.0 0.237 0.237 0.252 -0.000 -0.000 0.000 3/13608 690.0 0.233 0.233 0.249 -0.000 -0.000 0.000 3/13608 700.0 0.230 0.230 0.245 -0.000 -0.000 0.000 3/13608 710.0 0.227 0.227 0.242 -0.000 -0.000 0.000 3/13608 720.0 0.224 0.224 0.238 -0.000 -0.000 0.000 3/13608 730.0 0.221 0.221 0.235 -0.000 -0.000 0.000 3/13608 740.0 0.218 0.218 0.232 -0.000 -0.000 0.000 3/13608 750.0 0.215 0.215 0.229 -0.000 -0.000 0.000 3/13608 760.0 0.212 0.212 0.226 -0.000 -0.000 0.000 3/13608 770.0 0.209 0.209 0.223 -0.000 -0.000 0.000 3/13608 780.0 0.206 0.206 0.220 -0.000 -0.000 0.000 3/13608 790.0 0.204 0.204 0.217 -0.000 -0.000 0.000 3/13608 800.0 0.201 0.201 0.214 -0.000 -0.000 0.000 3/13608 810.0 0.199 0.199 0.212 -0.000 -0.000 0.000 3/13608 820.0 0.196 0.196 0.209 -0.000 -0.000 0.000 3/13608 830.0 0.194 0.194 0.207 -0.000 -0.000 0.000 3/13608 840.0 0.192 0.192 0.204 -0.000 -0.000 0.000 3/13608 850.0 0.189 0.189 0.202 -0.000 -0.000 0.000 3/13608 860.0 0.187 0.187 0.200 -0.000 -0.000 0.000 3/13608 870.0 0.185 0.185 0.197 -0.000 -0.000 0.000 3/13608 880.0 0.183 0.183 0.195 -0.000 -0.000 0.000 3/13608 890.0 0.181 0.181 0.193 -0.000 -0.000 0.000 3/13608 900.0 0.179 0.179 0.191 -0.000 -0.000 0.000 3/13608 910.0 0.177 0.177 0.189 -0.000 -0.000 0.000 3/13608 920.0 0.175 0.175 0.187 -0.000 -0.000 0.000 3/13608 930.0 0.173 0.173 0.185 -0.000 -0.000 0.000 3/13608 940.0 0.171 0.171 0.183 -0.000 -0.000 0.000 3/13608 950.0 0.169 0.169 0.181 -0.000 -0.000 0.000 3/13608 960.0 0.168 0.168 0.179 -0.000 -0.000 0.000 3/13608 970.0 0.166 0.166 0.177 -0.000 -0.000 0.000 3/13608 980.0 0.164 0.164 0.175 -0.000 -0.000 0.000 3/13608 990.0 0.163 0.163 0.173 -0.000 -0.000 0.000 3/13608 1000.0 0.161 0.161 0.172 -0.000 -0.000 0.000 3/13608 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:33:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|