----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:13:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.316373680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.316373680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.316373680000000 Atomic positions (fractional): *1 Cs 0.16415928013762 0.43517658831378 0.64166617833601 132.905 *2 Cs 0.83252089957010 0.83252089957010 0.83252089957010 132.905 3 Cs 0.83584071986238 0.43517658831378 0.35833382166400 132.905 4 Cs 0.16747910042990 0.83252089957010 0.16747910042990 132.905 5 Cs 0.14166617833601 0.06482341168622 0.33584071986238 132.905 6 Cs 0.33252089957010 0.33252089957010 0.33252089957010 132.905 7 Cs 0.33252089957010 0.66747910042990 0.66747910042990 132.905 8 Cs 0.06482341168622 0.33584071986238 0.14166617833601 132.905 9 Cs 0.66747910042990 0.33252089957010 0.66747910042990 132.905 10 Cs 0.16415928013762 0.56482341168622 0.35833382166400 132.905 11 Cs 0.83584071986238 0.56482341168622 0.64166617833601 132.905 12 Cs 0.66415928013762 0.14166617833601 0.93517658831378 132.905 13 Cs 0.66747910042990 0.66747910042990 0.33252089957010 132.905 14 Cs 0.85833382166399 0.93517658831378 0.33584071986238 132.905 15 Cs 0.83252089957010 0.16747910042990 0.16747910042990 132.905 16 Cs 0.14166617833601 0.93517658831378 0.66415928013762 132.905 17 Cs 0.16747910042990 0.16747910042990 0.83252089957010 132.905 18 Cs 0.64166617833601 0.83584071986238 0.56482341168622 132.905 19 Cs 0.56482341168622 0.35833382166400 0.16415928013762 132.905 20 Cs 0.93517658831378 0.66415928013762 0.14166617833601 132.905 21 Cs 0.93517658831378 0.33584071986238 0.85833382166399 132.905 22 Cs 0.35833382166400 0.16415928013762 0.56482341168622 132.905 23 Cs 0.43517658831378 0.64166617833601 0.16415928013762 132.905 24 Cs 0.06482341168622 0.66415928013762 0.85833382166399 132.905 25 Cs 0.43517658831378 0.35833382166400 0.83584071986238 132.905 26 Cs 0.85833382166399 0.06482341168622 0.66415928013762 132.905 27 Cs 0.33584071986238 0.14166617833601 0.06482341168622 132.905 28 Cs 0.56482341168622 0.64166617833601 0.83584071986238 132.905 29 Cs 0.33584071986238 0.85833382166399 0.93517658831378 132.905 30 Cs 0.64166617833601 0.16415928013762 0.43517658831378 132.905 31 Cs 0.66415928013762 0.85833382166399 0.06482341168622 132.905 32 Cs 0.35833382166400 0.83584071986238 0.43517658831378 132.905 *33 Sn 0.92141281548749 0.17897093444162 0.43206239703516 118.710 *34 Sn 0.57260763960181 0.42739236039819 0.42739236039819 118.710 35 Sn 0.42141281548749 0.06793760296484 0.32102906555838 118.710 36 Sn 0.07260763960181 0.92739236039819 0.92739236039819 118.710 37 Sn 0.57858718451251 0.06793760296484 0.67897093444162 118.710 38 Sn 0.92739236039819 0.07260763960181 0.92739236039819 118.710 39 Sn 0.82102906555838 0.56793760296484 0.92141281548749 118.710 40 Sn 0.67897093444162 0.42141281548749 0.93206239703516 118.710 41 Sn 0.57260763960181 0.57260763960181 0.57260763960181 118.710 42 Sn 0.67897093444162 0.57858718451251 0.06793760296484 118.710 43 Sn 0.42141281548749 0.93206239703516 0.67897093444162 118.710 44 Sn 0.43206239703516 0.92141281548749 0.17897093444162 118.710 45 Sn 0.57858718451251 0.93206239703516 0.32102906555838 118.710 46 Sn 0.06793760296484 0.67897093444162 0.57858718451251 118.710 47 Sn 0.07260763960181 0.07260763960181 0.07260763960181 118.710 48 Sn 0.32102906555838 0.57858718451251 0.93206239703516 118.710 49 Sn 0.07858718451251 0.17897093444162 0.56793760296484 118.710 50 Sn 0.17897093444162 0.43206239703516 0.92141281548749 118.710 51 Sn 0.17897093444162 0.56793760296484 0.07858718451251 118.710 52 Sn 0.92141281548749 0.82102906555838 0.56793760296484 118.710 53 Sn 0.32102906555838 0.42141281548749 0.06793760296484 118.710 54 Sn 0.42739236039819 0.57260763960181 0.42739236039819 118.710 55 Sn 0.06793760296484 0.32102906555838 0.42141281548749 118.710 56 Sn 0.92739236039819 0.92739236039819 0.07260763960181 118.710 57 Sn 0.07858718451251 0.82102906555838 0.43206239703516 118.710 58 Sn 0.93206239703516 0.67897093444162 0.42141281548749 118.710 59 Sn 0.43206239703516 0.07858718451251 0.82102906555838 118.710 60 Sn 0.56793760296484 0.92141281548749 0.82102906555838 118.710 61 Sn 0.82102906555838 0.43206239703516 0.07858718451251 118.710 62 Sn 0.42739236039819 0.42739236039819 0.57260763960181 118.710 63 Sn 0.56793760296484 0.07858718451251 0.17897093444162 118.710 64 Sn 0.93206239703516 0.32102906555838 0.57858718451251 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.316373680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.316373680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.316373680000000 Atomic positions (fractional): *1 Cs 0.16415928013762 0.43517658831378 0.64166617833601 132.905 > 1 *2 Cs 0.83252089957010 0.83252089957010 0.83252089957010 132.905 > 2 3 Cs 0.83584071986238 0.43517658831378 0.35833382166400 132.905 > 3 4 Cs 0.16747910042990 0.83252089957010 0.16747910042990 132.905 > 4 5 Cs 0.14166617833601 0.06482341168622 0.33584071986238 132.905 > 5 6 Cs 0.33252089957010 0.33252089957010 0.33252089957010 132.905 > 6 7 Cs 0.33252089957010 0.66747910042990 0.66747910042990 132.905 > 7 8 Cs 0.06482341168622 0.33584071986238 0.14166617833601 132.905 > 8 9 Cs 0.66747910042990 0.33252089957010 0.66747910042990 132.905 > 9 10 Cs 0.16415928013762 0.56482341168622 0.35833382166400 132.905 > 10 11 Cs 0.83584071986238 0.56482341168622 0.64166617833601 132.905 > 11 12 Cs 0.66415928013762 0.14166617833601 0.93517658831378 132.905 > 12 13 Cs 0.66747910042990 0.66747910042990 0.33252089957010 132.905 > 13 14 Cs 0.85833382166399 0.93517658831378 0.33584071986238 132.905 > 14 15 Cs 0.83252089957010 0.16747910042990 0.16747910042990 132.905 > 15 16 Cs 0.14166617833601 0.93517658831378 0.66415928013762 132.905 > 16 17 Cs 0.16747910042990 0.16747910042990 0.83252089957010 132.905 > 17 18 Cs 0.64166617833601 0.83584071986238 0.56482341168622 132.905 > 18 19 Cs 0.56482341168622 0.35833382166400 0.16415928013762 132.905 > 19 20 Cs 0.93517658831378 0.66415928013762 0.14166617833601 132.905 > 20 21 Cs 0.93517658831378 0.33584071986238 0.85833382166399 132.905 > 21 22 Cs 0.35833382166400 0.16415928013762 0.56482341168622 132.905 > 22 23 Cs 0.43517658831378 0.64166617833601 0.16415928013762 132.905 > 23 24 Cs 0.06482341168622 0.66415928013762 0.85833382166399 132.905 > 24 25 Cs 0.43517658831378 0.35833382166400 0.83584071986238 132.905 > 25 26 Cs 0.85833382166399 0.06482341168622 0.66415928013762 132.905 > 26 27 Cs 0.33584071986238 0.14166617833601 0.06482341168622 132.905 > 27 28 Cs 0.56482341168622 0.64166617833601 0.83584071986238 132.905 > 28 29 Cs 0.33584071986238 0.85833382166399 0.93517658831378 132.905 > 29 30 Cs 0.64166617833601 0.16415928013762 0.43517658831378 132.905 > 30 31 Cs 0.66415928013762 0.85833382166399 0.06482341168622 132.905 > 31 32 Cs 0.35833382166400 0.83584071986238 0.43517658831378 132.905 > 32 *33 Sn 0.92141281548749 0.17897093444162 0.43206239703516 118.710 > 33 *34 Sn 0.57260763960181 0.42739236039819 0.42739236039819 118.710 > 34 35 Sn 0.42141281548749 0.06793760296484 0.32102906555838 118.710 > 35 36 Sn 0.07260763960181 0.92739236039819 0.92739236039819 118.710 > 36 37 Sn 0.57858718451251 0.06793760296484 0.67897093444162 118.710 > 37 38 Sn 0.92739236039819 0.07260763960181 0.92739236039819 118.710 > 38 39 Sn 0.82102906555838 0.56793760296484 0.92141281548749 118.710 > 39 40 Sn 0.67897093444162 0.42141281548749 0.93206239703516 118.710 > 40 41 Sn 0.57260763960181 0.57260763960181 0.57260763960181 118.710 > 41 42 Sn 0.67897093444162 0.57858718451251 0.06793760296484 118.710 > 42 43 Sn 0.42141281548749 0.93206239703516 0.67897093444162 118.710 > 43 44 Sn 0.43206239703516 0.92141281548749 0.17897093444162 118.710 > 44 45 Sn 0.57858718451251 0.93206239703516 0.32102906555838 118.710 > 45 46 Sn 0.06793760296484 0.67897093444162 0.57858718451251 118.710 > 46 47 Sn 0.07260763960181 0.07260763960181 0.07260763960181 118.710 > 47 48 Sn 0.32102906555838 0.57858718451251 0.93206239703516 118.710 > 48 49 Sn 0.07858718451251 0.17897093444162 0.56793760296484 118.710 > 49 50 Sn 0.17897093444162 0.43206239703516 0.92141281548749 118.710 > 50 51 Sn 0.17897093444162 0.56793760296484 0.07858718451251 118.710 > 51 52 Sn 0.92141281548749 0.82102906555838 0.56793760296484 118.710 > 52 53 Sn 0.32102906555838 0.42141281548749 0.06793760296484 118.710 > 53 54 Sn 0.42739236039819 0.57260763960181 0.42739236039819 118.710 > 54 55 Sn 0.06793760296484 0.32102906555838 0.42141281548749 118.710 > 55 56 Sn 0.92739236039819 0.92739236039819 0.07260763960181 118.710 > 56 57 Sn 0.07858718451251 0.82102906555838 0.43206239703516 118.710 > 57 58 Sn 0.93206239703516 0.67897093444162 0.42141281548749 118.710 > 58 59 Sn 0.43206239703516 0.07858718451251 0.82102906555838 118.710 > 59 60 Sn 0.56793760296484 0.92141281548749 0.82102906555838 118.710 > 60 61 Sn 0.82102906555838 0.43206239703516 0.07858718451251 118.710 > 61 62 Sn 0.42739236039819 0.42739236039819 0.57260763960181 118.710 > 62 63 Sn 0.56793760296484 0.07858718451251 0.17897093444162 118.710 > 63 64 Sn 0.93206239703516 0.32102906555838 0.57858718451251 118.710 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.316373680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.316373680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.316373680000000 Atomic positions (fractional): *1 Cs 0.16415928013762 0.43517658831378 0.64166617833601 132.905 > 1 *2 Cs 0.83252089957010 0.83252089957010 0.83252089957010 132.905 > 2 3 Cs 0.83584071986238 0.43517658831378 0.35833382166400 132.905 > 3 4 Cs 0.16747910042990 0.83252089957010 0.16747910042990 132.905 > 4 5 Cs 0.14166617833601 0.06482341168622 0.33584071986238 132.905 > 5 6 Cs 0.33252089957010 0.33252089957010 0.33252089957010 132.905 > 6 7 Cs 0.33252089957010 0.66747910042990 0.66747910042990 132.905 > 7 8 Cs 0.06482341168622 0.33584071986238 0.14166617833601 132.905 > 8 9 Cs 0.66747910042990 0.33252089957010 0.66747910042990 132.905 > 9 10 Cs 0.16415928013762 0.56482341168622 0.35833382166400 132.905 > 10 11 Cs 0.83584071986238 0.56482341168622 0.64166617833601 132.905 > 11 12 Cs 0.66415928013762 0.14166617833601 0.93517658831378 132.905 > 12 13 Cs 0.66747910042990 0.66747910042990 0.33252089957010 132.905 > 13 14 Cs 0.85833382166399 0.93517658831378 0.33584071986238 132.905 > 14 15 Cs 0.83252089957010 0.16747910042990 0.16747910042990 132.905 > 15 16 Cs 0.14166617833601 0.93517658831378 0.66415928013762 132.905 > 16 17 Cs 0.16747910042990 0.16747910042990 0.83252089957010 132.905 > 17 18 Cs 0.64166617833601 0.83584071986238 0.56482341168622 132.905 > 18 19 Cs 0.56482341168622 0.35833382166400 0.16415928013762 132.905 > 19 20 Cs 0.93517658831378 0.66415928013762 0.14166617833601 132.905 > 20 21 Cs 0.93517658831378 0.33584071986238 0.85833382166399 132.905 > 21 22 Cs 0.35833382166400 0.16415928013762 0.56482341168622 132.905 > 22 23 Cs 0.43517658831378 0.64166617833601 0.16415928013762 132.905 > 23 24 Cs 0.06482341168622 0.66415928013762 0.85833382166399 132.905 > 24 25 Cs 0.43517658831378 0.35833382166400 0.83584071986238 132.905 > 25 26 Cs 0.85833382166399 0.06482341168622 0.66415928013762 132.905 > 26 27 Cs 0.33584071986238 0.14166617833601 0.06482341168622 132.905 > 27 28 Cs 0.56482341168622 0.64166617833601 0.83584071986238 132.905 > 28 29 Cs 0.33584071986238 0.85833382166399 0.93517658831378 132.905 > 29 30 Cs 0.64166617833601 0.16415928013762 0.43517658831378 132.905 > 30 31 Cs 0.66415928013762 0.85833382166399 0.06482341168622 132.905 > 31 32 Cs 0.35833382166400 0.83584071986238 0.43517658831378 132.905 > 32 *33 Sn 0.92141281548749 0.17897093444162 0.43206239703516 118.710 > 33 *34 Sn 0.57260763960181 0.42739236039819 0.42739236039819 118.710 > 34 35 Sn 0.42141281548749 0.06793760296484 0.32102906555838 118.710 > 35 36 Sn 0.07260763960181 0.92739236039819 0.92739236039819 118.710 > 36 37 Sn 0.57858718451251 0.06793760296484 0.67897093444162 118.710 > 37 38 Sn 0.92739236039819 0.07260763960181 0.92739236039819 118.710 > 38 39 Sn 0.82102906555838 0.56793760296484 0.92141281548749 118.710 > 39 40 Sn 0.67897093444162 0.42141281548749 0.93206239703516 118.710 > 40 41 Sn 0.57260763960181 0.57260763960181 0.57260763960181 118.710 > 41 42 Sn 0.67897093444162 0.57858718451251 0.06793760296484 118.710 > 42 43 Sn 0.42141281548749 0.93206239703516 0.67897093444162 118.710 > 43 44 Sn 0.43206239703516 0.92141281548749 0.17897093444162 118.710 > 44 45 Sn 0.57858718451251 0.93206239703516 0.32102906555838 118.710 > 45 46 Sn 0.06793760296484 0.67897093444162 0.57858718451251 118.710 > 46 47 Sn 0.07260763960181 0.07260763960181 0.07260763960181 118.710 > 47 48 Sn 0.32102906555838 0.57858718451251 0.93206239703516 118.710 > 48 49 Sn 0.07858718451251 0.17897093444162 0.56793760296484 118.710 > 49 50 Sn 0.17897093444162 0.43206239703516 0.92141281548749 118.710 > 50 51 Sn 0.17897093444162 0.56793760296484 0.07858718451251 118.710 > 51 52 Sn 0.92141281548749 0.82102906555838 0.56793760296484 118.710 > 52 53 Sn 0.32102906555838 0.42141281548749 0.06793760296484 118.710 > 53 54 Sn 0.42739236039819 0.57260763960181 0.42739236039819 118.710 > 54 55 Sn 0.06793760296484 0.32102906555838 0.42141281548749 118.710 > 55 56 Sn 0.92739236039819 0.92739236039819 0.07260763960181 118.710 > 56 57 Sn 0.07858718451251 0.82102906555838 0.43206239703516 118.710 > 57 58 Sn 0.93206239703516 0.67897093444162 0.42141281548749 118.710 > 58 59 Sn 0.43206239703516 0.07858718451251 0.82102906555838 118.710 > 59 60 Sn 0.56793760296484 0.92141281548749 0.82102906555838 118.710 > 60 61 Sn 0.82102906555838 0.43206239703516 0.07858718451251 118.710 > 61 62 Sn 0.42739236039819 0.42739236039819 0.57260763960181 118.710 > 62 63 Sn 0.56793760296484 0.07858718451251 0.17897093444162 118.710 > 63 64 Sn 0.93206239703516 0.32102906555838 0.57858718451251 118.710 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9893429 0.0000000 0.0000000 0.0000000 6.9893429 0.0000000 0.0000000 0.0000000 6.9893429 -------------------------- Born effective charges -------------------------- 1 Cs 1.2670691 0.1520130 0.2503799 0.2733205 1.0497365 0.1698115 0.1277931 0.0109388 1.1061333 2 Cs 1.2098942 0.2664435 0.0532385 0.0532385 1.2098942 0.2664435 0.2664435 0.0532385 1.2098942 3 Cs 1.2670691 -0.1520130 0.2503799 -0.2733205 1.0497365 -0.1698115 0.1277931 -0.0109388 1.1061333 4 Cs 1.2098942 -0.2664435 0.0532385 -0.0532385 1.2098942 -0.2664435 0.2664435 -0.0532385 1.2098942 5 Cs 1.1061333 -0.0109388 -0.1277931 -0.1698115 1.0497365 0.2733205 -0.2503799 0.1520130 1.2670691 6 Cs 1.2098942 0.0532385 0.2664435 0.2664435 1.2098942 0.0532385 0.0532385 0.2664435 1.2098942 7 Cs 1.2098942 -0.0532385 -0.2664435 -0.2664435 1.2098942 0.0532385 -0.0532385 0.2664435 1.2098942 8 Cs 1.0497365 0.2733205 -0.1698115 0.1520130 1.2670691 -0.2503799 -0.0109388 -0.1277931 1.1061333 9 Cs 1.2098942 -0.0532385 0.2664435 -0.2664435 1.2098942 -0.0532385 0.0532385 -0.2664435 1.2098942 10 Cs 1.2670691 -0.1520130 -0.2503799 -0.2733205 1.0497365 0.1698115 -0.1277931 0.0109388 1.1061333 11 Cs 1.2670691 0.1520130 -0.2503799 0.2733205 1.0497365 -0.1698115 -0.1277931 -0.0109388 1.1061333 12 Cs 1.2670691 0.2503799 0.1520130 0.1277931 1.1061333 0.0109388 0.2733205 0.1698115 1.0497365 13 Cs 1.2098942 0.0532385 -0.2664435 0.2664435 1.2098942 -0.0532385 -0.0532385 -0.2664435 1.2098942 14 Cs 1.1061333 -0.0109388 0.1277931 -0.1698115 1.0497365 -0.2733205 0.2503799 -0.1520130 1.2670691 15 Cs 1.2098942 -0.2664435 -0.0532385 -0.0532385 1.2098942 0.2664435 -0.2664435 0.0532385 1.2098942 16 Cs 1.1061333 0.0109388 0.1277931 0.1698115 1.0497365 0.2733205 0.2503799 0.1520130 1.2670691 17 Cs 1.2098942 0.2664435 -0.0532385 0.0532385 1.2098942 -0.2664435 -0.2664435 -0.0532385 1.2098942 18 Cs 1.1061333 -0.1277931 -0.0109388 -0.2503799 1.2670691 0.1520130 -0.1698115 0.2733205 1.0497365 19 Cs 1.0497365 0.1698115 -0.2733205 0.0109388 1.1061333 -0.1277931 -0.1520130 -0.2503799 1.2670691 20 Cs 1.0497365 0.2733205 0.1698115 0.1520130 1.2670691 0.2503799 0.0109388 0.1277931 1.1061333 21 Cs 1.0497365 -0.2733205 -0.1698115 -0.1520130 1.2670691 0.2503799 -0.0109388 0.1277931 1.1061333 22 Cs 1.1061333 -0.1277931 0.0109388 -0.2503799 1.2670691 -0.1520130 0.1698115 -0.2733205 1.0497365 23 Cs 1.0497365 0.1698115 0.2733205 0.0109388 1.1061333 0.1277931 0.1520130 0.2503799 1.2670691 24 Cs 1.0497365 -0.2733205 0.1698115 -0.1520130 1.2670691 -0.2503799 0.0109388 -0.1277931 1.1061333 25 Cs 1.0497365 -0.1698115 -0.2733205 -0.0109388 1.1061333 0.1277931 -0.1520130 0.2503799 1.2670691 26 Cs 1.1061333 0.0109388 -0.1277931 0.1698115 1.0497365 -0.2733205 -0.2503799 -0.1520130 1.2670691 27 Cs 1.2670691 -0.2503799 0.1520130 -0.1277931 1.1061333 -0.0109388 0.2733205 -0.1698115 1.0497365 28 Cs 1.0497365 -0.1698115 0.2733205 -0.0109388 1.1061333 -0.1277931 0.1520130 -0.2503799 1.2670691 29 Cs 1.2670691 0.2503799 -0.1520130 0.1277931 1.1061333 -0.0109388 -0.2733205 -0.1698115 1.0497365 30 Cs 1.1061333 0.1277931 0.0109388 0.2503799 1.2670691 0.1520130 0.1698115 0.2733205 1.0497365 31 Cs 1.2670691 -0.2503799 -0.1520130 -0.1277931 1.1061333 0.0109388 -0.2733205 0.1698115 1.0497365 32 Cs 1.1061333 0.1277931 -0.0109388 0.2503799 1.2670691 -0.1520130 -0.1698115 -0.2733205 1.0497365 33 Sn -1.3032359 -0.3515727 -0.3584854 -0.6570448 -1.2267040 -0.4256670 -0.2700955 -0.2397045 -1.0875987 34 Sn -1.0152945 0.3017049 0.3244599 0.3244599 -1.0152945 -0.3017049 0.3017049 -0.3244599 -1.0152945 35 Sn -1.3032359 0.3584854 0.3515727 0.2700955 -1.0875987 -0.2397045 0.6570448 -0.4256670 -1.2267040 36 Sn -1.0152945 0.3244599 0.3017049 0.3017049 -1.0152945 -0.3244599 0.3244599 -0.3017049 -1.0152945 37 Sn -1.3032359 -0.3584854 0.3515727 -0.2700955 -1.0875987 0.2397045 0.6570448 0.4256670 -1.2267040 38 Sn -1.0152945 0.3244599 -0.3017049 0.3017049 -1.0152945 0.3244599 -0.3244599 0.3017049 -1.0152945 39 Sn -1.2267040 -0.4256670 0.6570448 -0.2397045 -1.0875987 0.2700955 0.3515727 0.3584854 -1.3032359 40 Sn -1.2267040 -0.6570448 -0.4256670 -0.3515727 -1.3032359 -0.3584854 -0.2397045 -0.2700955 -1.0875987 41 Sn -1.0152945 -0.3017049 -0.3244599 -0.3244599 -1.0152945 -0.3017049 -0.3017049 -0.3244599 -1.0152945 42 Sn -1.2267040 0.6570448 0.4256670 0.3515727 -1.3032359 -0.3584854 0.2397045 -0.2700955 -1.0875987 43 Sn -1.3032359 -0.3584854 -0.3515727 -0.2700955 -1.0875987 -0.2397045 -0.6570448 -0.4256670 -1.2267040 44 Sn -1.0875987 -0.2700955 -0.2397045 -0.3584854 -1.3032359 -0.3515727 -0.4256670 -0.6570448 -1.2267040 45 Sn -1.3032359 0.3584854 -0.3515727 0.2700955 -1.0875987 0.2397045 -0.6570448 0.4256670 -1.2267040 46 Sn -1.0875987 0.2397045 -0.2700955 0.4256670 -1.2267040 0.6570448 -0.3584854 0.3515727 -1.3032359 47 Sn -1.0152945 -0.3244599 -0.3017049 -0.3017049 -1.0152945 -0.3244599 -0.3244599 -0.3017049 -1.0152945 48 Sn -1.2267040 -0.6570448 0.4256670 -0.3515727 -1.3032359 0.3584854 0.2397045 0.2700955 -1.0875987 49 Sn -1.3032359 0.3515727 -0.3584854 0.6570448 -1.2267040 0.4256670 -0.2700955 0.2397045 -1.0875987 50 Sn -1.2267040 -0.4256670 -0.6570448 -0.2397045 -1.0875987 -0.2700955 -0.3515727 -0.3584854 -1.3032359 51 Sn -1.2267040 0.4256670 0.6570448 0.2397045 -1.0875987 -0.2700955 0.3515727 -0.3584854 -1.3032359 52 Sn -1.3032359 0.3515727 0.3584854 0.6570448 -1.2267040 -0.4256670 0.2700955 -0.2397045 -1.0875987 53 Sn -1.2267040 0.6570448 -0.4256670 0.3515727 -1.3032359 0.3584854 -0.2397045 0.2700955 -1.0875987 54 Sn -1.0152945 0.3017049 -0.3244599 0.3244599 -1.0152945 0.3017049 -0.3017049 0.3244599 -1.0152945 55 Sn -1.0875987 -0.2397045 0.2700955 -0.4256670 -1.2267040 0.6570448 0.3584854 0.3515727 -1.3032359 56 Sn -1.0152945 -0.3244599 0.3017049 -0.3017049 -1.0152945 0.3244599 0.3244599 0.3017049 -1.0152945 57 Sn -1.3032359 -0.3515727 0.3584854 -0.6570448 -1.2267040 0.4256670 0.2700955 0.2397045 -1.0875987 58 Sn -1.0875987 -0.2397045 -0.2700955 -0.4256670 -1.2267040 -0.6570448 -0.3584854 -0.3515727 -1.3032359 59 Sn -1.0875987 0.2700955 0.2397045 0.3584854 -1.3032359 -0.3515727 0.4256670 -0.6570448 -1.2267040 60 Sn -1.0875987 0.2700955 -0.2397045 0.3584854 -1.3032359 0.3515727 -0.4256670 0.6570448 -1.2267040 61 Sn -1.2267040 0.4256670 -0.6570448 0.2397045 -1.0875987 0.2700955 -0.3515727 0.3584854 -1.3032359 62 Sn -1.0152945 -0.3017049 0.3244599 -0.3244599 -1.0152945 0.3017049 0.3017049 0.3244599 -1.0152945 63 Sn -1.0875987 -0.2700955 0.2397045 -0.3584854 -1.3032359 0.3515727 0.4256670 0.6570448 -1.2267040 64 Sn -1.0875987 0.2397045 0.2700955 0.4256670 -1.2267040 -0.6570448 0.3584854 -0.3515727 -1.3032359 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 808 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 262 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 512 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (808, 784), data: False |-- (280, 272), data: True |-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 16), data: (528, 32) @ (32, 16) |-- (278, 262), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.476 Solver_block: 200 / 320 - Time: 0.470 Solver_block: 300 / 320 - Time: 0.471 Solver_block: 320 / 320 - Time: 0.119 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.549 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 808 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 262 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 512 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (808, 784), data: False |-- (280, 272), data: True |-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 16), data: (528, 32) @ (32, 16) |-- (278, 262), data: True |-- (250, 234), 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 19:13:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:13:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.316373680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.316373680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.316373680000000 Atomic positions (fractional): 1 Cs 0.16415928013762 0.43517658831378 0.64166617833601 132.905 2 Cs 0.83252089957010 0.83252089957010 0.83252089957010 132.905 3 Cs 0.83584071986238 0.43517658831378 0.35833382166400 132.905 4 Cs 0.16747910042990 0.83252089957010 0.16747910042990 132.905 5 Cs 0.14166617833601 0.06482341168622 0.33584071986238 132.905 6 Cs 0.33252089957010 0.33252089957010 0.33252089957010 132.905 7 Cs 0.33252089957010 0.66747910042990 0.66747910042990 132.905 8 Cs 0.06482341168622 0.33584071986238 0.14166617833601 132.905 9 Cs 0.66747910042990 0.33252089957010 0.66747910042990 132.905 10 Cs 0.16415928013762 0.56482341168622 0.35833382166400 132.905 11 Cs 0.83584071986238 0.56482341168622 0.64166617833601 132.905 12 Cs 0.66415928013762 0.14166617833601 0.93517658831378 132.905 13 Cs 0.66747910042990 0.66747910042990 0.33252089957010 132.905 14 Cs 0.85833382166399 0.93517658831378 0.33584071986238 132.905 15 Cs 0.83252089957010 0.16747910042990 0.16747910042990 132.905 16 Cs 0.14166617833601 0.93517658831378 0.66415928013762 132.905 17 Cs 0.16747910042990 0.16747910042990 0.83252089957010 132.905 18 Cs 0.64166617833601 0.83584071986238 0.56482341168622 132.905 19 Cs 0.56482341168622 0.35833382166400 0.16415928013762 132.905 20 Cs 0.93517658831378 0.66415928013762 0.14166617833601 132.905 21 Cs 0.93517658831378 0.33584071986238 0.85833382166399 132.905 22 Cs 0.35833382166400 0.16415928013762 0.56482341168622 132.905 23 Cs 0.43517658831378 0.64166617833601 0.16415928013762 132.905 24 Cs 0.06482341168622 0.66415928013762 0.85833382166399 132.905 25 Cs 0.43517658831378 0.35833382166400 0.83584071986238 132.905 26 Cs 0.85833382166399 0.06482341168622 0.66415928013762 132.905 27 Cs 0.33584071986238 0.14166617833601 0.06482341168622 132.905 28 Cs 0.56482341168622 0.64166617833601 0.83584071986238 132.905 29 Cs 0.33584071986238 0.85833382166399 0.93517658831378 132.905 30 Cs 0.64166617833601 0.16415928013762 0.43517658831378 132.905 31 Cs 0.66415928013762 0.85833382166399 0.06482341168622 132.905 32 Cs 0.35833382166400 0.83584071986238 0.43517658831378 132.905 33 Sn 0.92141281548749 0.17897093444162 0.43206239703516 118.710 34 Sn 0.57260763960181 0.42739236039819 0.42739236039819 118.710 35 Sn 0.42141281548749 0.06793760296484 0.32102906555838 118.710 36 Sn 0.07260763960181 0.92739236039819 0.92739236039819 118.710 37 Sn 0.57858718451251 0.06793760296484 0.67897093444162 118.710 38 Sn 0.92739236039819 0.07260763960181 0.92739236039819 118.710 39 Sn 0.82102906555838 0.56793760296484 0.92141281548749 118.710 40 Sn 0.67897093444162 0.42141281548749 0.93206239703516 118.710 41 Sn 0.57260763960181 0.57260763960181 0.57260763960181 118.710 42 Sn 0.67897093444162 0.57858718451251 0.06793760296484 118.710 43 Sn 0.42141281548749 0.93206239703516 0.67897093444162 118.710 44 Sn 0.43206239703516 0.92141281548749 0.17897093444162 118.710 45 Sn 0.57858718451251 0.93206239703516 0.32102906555838 118.710 46 Sn 0.06793760296484 0.67897093444162 0.57858718451251 118.710 47 Sn 0.07260763960181 0.07260763960181 0.07260763960181 118.710 48 Sn 0.32102906555838 0.57858718451251 0.93206239703516 118.710 49 Sn 0.07858718451251 0.17897093444162 0.56793760296484 118.710 50 Sn 0.17897093444162 0.43206239703516 0.92141281548749 118.710 51 Sn 0.17897093444162 0.56793760296484 0.07858718451251 118.710 52 Sn 0.92141281548749 0.82102906555838 0.56793760296484 118.710 53 Sn 0.32102906555838 0.42141281548749 0.06793760296484 118.710 54 Sn 0.42739236039819 0.57260763960181 0.42739236039819 118.710 55 Sn 0.06793760296484 0.32102906555838 0.42141281548749 118.710 56 Sn 0.92739236039819 0.92739236039819 0.07260763960181 118.710 57 Sn 0.07858718451251 0.82102906555838 0.43206239703516 118.710 58 Sn 0.93206239703516 0.67897093444162 0.42141281548749 118.710 59 Sn 0.43206239703516 0.07858718451251 0.82102906555838 118.710 60 Sn 0.56793760296484 0.92141281548749 0.82102906555838 118.710 61 Sn 0.82102906555838 0.43206239703516 0.07858718451251 118.710 62 Sn 0.42739236039819 0.42739236039819 0.57260763960181 118.710 63 Sn 0.56793760296484 0.07858718451251 0.17897093444162 118.710 64 Sn 0.93206239703516 0.32102906555838 0.57858718451251 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.316373680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.316373680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.316373680000000 Atomic positions (fractional): 1 Cs 0.16415928013762 0.43517658831378 0.64166617833601 132.905 > 1 2 Cs 0.83252089957010 0.83252089957010 0.83252089957010 132.905 > 2 3 Cs 0.83584071986238 0.43517658831378 0.35833382166400 132.905 > 3 4 Cs 0.16747910042990 0.83252089957010 0.16747910042990 132.905 > 4 5 Cs 0.14166617833601 0.06482341168622 0.33584071986238 132.905 > 5 6 Cs 0.33252089957010 0.33252089957010 0.33252089957010 132.905 > 6 7 Cs 0.33252089957010 0.66747910042990 0.66747910042990 132.905 > 7 8 Cs 0.06482341168622 0.33584071986238 0.14166617833601 132.905 > 8 9 Cs 0.66747910042990 0.33252089957010 0.66747910042990 132.905 > 9 10 Cs 0.16415928013762 0.56482341168622 0.35833382166400 132.905 > 10 11 Cs 0.83584071986238 0.56482341168622 0.64166617833601 132.905 > 11 12 Cs 0.66415928013762 0.14166617833601 0.93517658831378 132.905 > 12 13 Cs 0.66747910042990 0.66747910042990 0.33252089957010 132.905 > 13 14 Cs 0.85833382166399 0.93517658831378 0.33584071986238 132.905 > 14 15 Cs 0.83252089957010 0.16747910042990 0.16747910042990 132.905 > 15 16 Cs 0.14166617833601 0.93517658831378 0.66415928013762 132.905 > 16 17 Cs 0.16747910042990 0.16747910042990 0.83252089957010 132.905 > 17 18 Cs 0.64166617833601 0.83584071986238 0.56482341168622 132.905 > 18 19 Cs 0.56482341168622 0.35833382166400 0.16415928013762 132.905 > 19 20 Cs 0.93517658831378 0.66415928013762 0.14166617833601 132.905 > 20 21 Cs 0.93517658831378 0.33584071986238 0.85833382166399 132.905 > 21 22 Cs 0.35833382166400 0.16415928013762 0.56482341168622 132.905 > 22 23 Cs 0.43517658831378 0.64166617833601 0.16415928013762 132.905 > 23 24 Cs 0.06482341168622 0.66415928013762 0.85833382166399 132.905 > 24 25 Cs 0.43517658831378 0.35833382166400 0.83584071986238 132.905 > 25 26 Cs 0.85833382166399 0.06482341168622 0.66415928013762 132.905 > 26 27 Cs 0.33584071986238 0.14166617833601 0.06482341168622 132.905 > 27 28 Cs 0.56482341168622 0.64166617833601 0.83584071986238 132.905 > 28 29 Cs 0.33584071986238 0.85833382166399 0.93517658831378 132.905 > 29 30 Cs 0.64166617833601 0.16415928013762 0.43517658831378 132.905 > 30 31 Cs 0.66415928013762 0.85833382166399 0.06482341168622 132.905 > 31 32 Cs 0.35833382166400 0.83584071986238 0.43517658831378 132.905 > 32 33 Sn 0.92141281548749 0.17897093444162 0.43206239703516 118.710 > 33 34 Sn 0.57260763960181 0.42739236039819 0.42739236039819 118.710 > 34 35 Sn 0.42141281548749 0.06793760296484 0.32102906555838 118.710 > 35 36 Sn 0.07260763960181 0.92739236039819 0.92739236039819 118.710 > 36 37 Sn 0.57858718451251 0.06793760296484 0.67897093444162 118.710 > 37 38 Sn 0.92739236039819 0.07260763960181 0.92739236039819 118.710 > 38 39 Sn 0.82102906555838 0.56793760296484 0.92141281548749 118.710 > 39 40 Sn 0.67897093444162 0.42141281548749 0.93206239703516 118.710 > 40 41 Sn 0.57260763960181 0.57260763960181 0.57260763960181 118.710 > 41 42 Sn 0.67897093444162 0.57858718451251 0.06793760296484 118.710 > 42 43 Sn 0.42141281548749 0.93206239703516 0.67897093444162 118.710 > 43 44 Sn 0.43206239703516 0.92141281548749 0.17897093444162 118.710 > 44 45 Sn 0.57858718451251 0.93206239703516 0.32102906555838 118.710 > 45 46 Sn 0.06793760296484 0.67897093444162 0.57858718451251 118.710 > 46 47 Sn 0.07260763960181 0.07260763960181 0.07260763960181 118.710 > 47 48 Sn 0.32102906555838 0.57858718451251 0.93206239703516 118.710 > 48 49 Sn 0.07858718451251 0.17897093444162 0.56793760296484 118.710 > 49 50 Sn 0.17897093444162 0.43206239703516 0.92141281548749 118.710 > 50 51 Sn 0.17897093444162 0.56793760296484 0.07858718451251 118.710 > 51 52 Sn 0.92141281548749 0.82102906555838 0.56793760296484 118.710 > 52 53 Sn 0.32102906555838 0.42141281548749 0.06793760296484 118.710 > 53 54 Sn 0.42739236039819 0.57260763960181 0.42739236039819 118.710 > 54 55 Sn 0.06793760296484 0.32102906555838 0.42141281548749 118.710 > 55 56 Sn 0.92739236039819 0.92739236039819 0.07260763960181 118.710 > 56 57 Sn 0.07858718451251 0.82102906555838 0.43206239703516 118.710 > 57 58 Sn 0.93206239703516 0.67897093444162 0.42141281548749 118.710 > 58 59 Sn 0.43206239703516 0.07858718451251 0.82102906555838 118.710 > 59 60 Sn 0.56793760296484 0.92141281548749 0.82102906555838 118.710 > 60 61 Sn 0.82102906555838 0.43206239703516 0.07858718451251 118.710 > 61 62 Sn 0.42739236039819 0.42739236039819 0.57260763960181 118.710 > 62 63 Sn 0.56793760296484 0.07858718451251 0.17897093444162 118.710 > 63 64 Sn 0.93206239703516 0.32102906555838 0.57858718451251 118.710 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9893429 0.0000000 0.0000000 0.0000000 6.9893429 0.0000000 0.0000000 0.0000000 6.9893429 -------------------------- Born effective charges -------------------------- 1 Cs 1.2670691 0.1520130 0.2503799 0.2733205 1.0497365 0.1698115 0.1277931 0.0109388 1.1061333 2 Cs 1.2098942 0.2664435 0.0532385 0.0532385 1.2098942 0.2664435 0.2664435 0.0532385 1.2098942 3 Cs 1.2670691 -0.1520130 0.2503799 -0.2733205 1.0497365 -0.1698115 0.1277931 -0.0109388 1.1061333 4 Cs 1.2098942 -0.2664435 0.0532385 -0.0532385 1.2098942 -0.2664435 0.2664435 -0.0532385 1.2098942 5 Cs 1.1061333 -0.0109388 -0.1277931 -0.1698115 1.0497365 0.2733205 -0.2503799 0.1520130 1.2670691 6 Cs 1.2098942 0.0532385 0.2664435 0.2664435 1.2098942 0.0532385 0.0532385 0.2664435 1.2098942 7 Cs 1.2098942 -0.0532385 -0.2664435 -0.2664435 1.2098942 0.0532385 -0.0532385 0.2664435 1.2098942 8 Cs 1.0497365 0.2733205 -0.1698115 0.1520130 1.2670691 -0.2503799 -0.0109388 -0.1277931 1.1061333 9 Cs 1.2098942 -0.0532385 0.2664435 -0.2664435 1.2098942 -0.0532385 0.0532385 -0.2664435 1.2098942 10 Cs 1.2670691 -0.1520130 -0.2503799 -0.2733205 1.0497365 0.1698115 -0.1277931 0.0109388 1.1061333 11 Cs 1.2670691 0.1520130 -0.2503799 0.2733205 1.0497365 -0.1698115 -0.1277931 -0.0109388 1.1061333 12 Cs 1.2670691 0.2503799 0.1520130 0.1277931 1.1061333 0.0109388 0.2733205 0.1698115 1.0497365 13 Cs 1.2098942 0.0532385 -0.2664435 0.2664435 1.2098942 -0.0532385 -0.0532385 -0.2664435 1.2098942 14 Cs 1.1061333 -0.0109388 0.1277931 -0.1698115 1.0497365 -0.2733205 0.2503799 -0.1520130 1.2670691 15 Cs 1.2098942 -0.2664435 -0.0532385 -0.0532385 1.2098942 0.2664435 -0.2664435 0.0532385 1.2098942 16 Cs 1.1061333 0.0109388 0.1277931 0.1698115 1.0497365 0.2733205 0.2503799 0.1520130 1.2670691 17 Cs 1.2098942 0.2664435 -0.0532385 0.0532385 1.2098942 -0.2664435 -0.2664435 -0.0532385 1.2098942 18 Cs 1.1061333 -0.1277931 -0.0109388 -0.2503799 1.2670691 0.1520130 -0.1698115 0.2733205 1.0497365 19 Cs 1.0497365 0.1698115 -0.2733205 0.0109388 1.1061333 -0.1277931 -0.1520130 -0.2503799 1.2670691 20 Cs 1.0497365 0.2733205 0.1698115 0.1520130 1.2670691 0.2503799 0.0109388 0.1277931 1.1061333 21 Cs 1.0497365 -0.2733205 -0.1698115 -0.1520130 1.2670691 0.2503799 -0.0109388 0.1277931 1.1061333 22 Cs 1.1061333 -0.1277931 0.0109388 -0.2503799 1.2670691 -0.1520130 0.1698115 -0.2733205 1.0497365 23 Cs 1.0497365 0.1698115 0.2733205 0.0109388 1.1061333 0.1277931 0.1520130 0.2503799 1.2670691 24 Cs 1.0497365 -0.2733205 0.1698115 -0.1520130 1.2670691 -0.2503799 0.0109388 -0.1277931 1.1061333 25 Cs 1.0497365 -0.1698115 -0.2733205 -0.0109388 1.1061333 0.1277931 -0.1520130 0.2503799 1.2670691 26 Cs 1.1061333 0.0109388 -0.1277931 0.1698115 1.0497365 -0.2733205 -0.2503799 -0.1520130 1.2670691 27 Cs 1.2670691 -0.2503799 0.1520130 -0.1277931 1.1061333 -0.0109388 0.2733205 -0.1698115 1.0497365 28 Cs 1.0497365 -0.1698115 0.2733205 -0.0109388 1.1061333 -0.1277931 0.1520130 -0.2503799 1.2670691 29 Cs 1.2670691 0.2503799 -0.1520130 0.1277931 1.1061333 -0.0109388 -0.2733205 -0.1698115 1.0497365 30 Cs 1.1061333 0.1277931 0.0109388 0.2503799 1.2670691 0.1520130 0.1698115 0.2733205 1.0497365 31 Cs 1.2670691 -0.2503799 -0.1520130 -0.1277931 1.1061333 0.0109388 -0.2733205 0.1698115 1.0497365 32 Cs 1.1061333 0.1277931 -0.0109388 0.2503799 1.2670691 -0.1520130 -0.1698115 -0.2733205 1.0497365 33 Sn -1.3032359 -0.3515727 -0.3584854 -0.6570448 -1.2267040 -0.4256670 -0.2700955 -0.2397045 -1.0875987 34 Sn -1.0152945 0.3017049 0.3244599 0.3244599 -1.0152945 -0.3017049 0.3017049 -0.3244599 -1.0152945 35 Sn -1.3032359 0.3584854 0.3515727 0.2700955 -1.0875987 -0.2397045 0.6570448 -0.4256670 -1.2267040 36 Sn -1.0152945 0.3244599 0.3017049 0.3017049 -1.0152945 -0.3244599 0.3244599 -0.3017049 -1.0152945 37 Sn -1.3032359 -0.3584854 0.3515727 -0.2700955 -1.0875987 0.2397045 0.6570448 0.4256670 -1.2267040 38 Sn -1.0152945 0.3244599 -0.3017049 0.3017049 -1.0152945 0.3244599 -0.3244599 0.3017049 -1.0152945 39 Sn -1.2267040 -0.4256670 0.6570448 -0.2397045 -1.0875987 0.2700955 0.3515727 0.3584854 -1.3032359 40 Sn -1.2267040 -0.6570448 -0.4256670 -0.3515727 -1.3032359 -0.3584854 -0.2397045 -0.2700955 -1.0875987 41 Sn -1.0152945 -0.3017049 -0.3244599 -0.3244599 -1.0152945 -0.3017049 -0.3017049 -0.3244599 -1.0152945 42 Sn -1.2267040 0.6570448 0.4256670 0.3515727 -1.3032359 -0.3584854 0.2397045 -0.2700955 -1.0875987 43 Sn -1.3032359 -0.3584854 -0.3515727 -0.2700955 -1.0875987 -0.2397045 -0.6570448 -0.4256670 -1.2267040 44 Sn -1.0875987 -0.2700955 -0.2397045 -0.3584854 -1.3032359 -0.3515727 -0.4256670 -0.6570448 -1.2267040 45 Sn -1.3032359 0.3584854 -0.3515727 0.2700955 -1.0875987 0.2397045 -0.6570448 0.4256670 -1.2267040 46 Sn -1.0875987 0.2397045 -0.2700955 0.4256670 -1.2267040 0.6570448 -0.3584854 0.3515727 -1.3032359 47 Sn -1.0152945 -0.3244599 -0.3017049 -0.3017049 -1.0152945 -0.3244599 -0.3244599 -0.3017049 -1.0152945 48 Sn -1.2267040 -0.6570448 0.4256670 -0.3515727 -1.3032359 0.3584854 0.2397045 0.2700955 -1.0875987 49 Sn -1.3032359 0.3515727 -0.3584854 0.6570448 -1.2267040 0.4256670 -0.2700955 0.2397045 -1.0875987 50 Sn -1.2267040 -0.4256670 -0.6570448 -0.2397045 -1.0875987 -0.2700955 -0.3515727 -0.3584854 -1.3032359 51 Sn -1.2267040 0.4256670 0.6570448 0.2397045 -1.0875987 -0.2700955 0.3515727 -0.3584854 -1.3032359 52 Sn -1.3032359 0.3515727 0.3584854 0.6570448 -1.2267040 -0.4256670 0.2700955 -0.2397045 -1.0875987 53 Sn -1.2267040 0.6570448 -0.4256670 0.3515727 -1.3032359 0.3584854 -0.2397045 0.2700955 -1.0875987 54 Sn -1.0152945 0.3017049 -0.3244599 0.3244599 -1.0152945 0.3017049 -0.3017049 0.3244599 -1.0152945 55 Sn -1.0875987 -0.2397045 0.2700955 -0.4256670 -1.2267040 0.6570448 0.3584854 0.3515727 -1.3032359 56 Sn -1.0152945 -0.3244599 0.3017049 -0.3017049 -1.0152945 0.3244599 0.3244599 0.3017049 -1.0152945 57 Sn -1.3032359 -0.3515727 0.3584854 -0.6570448 -1.2267040 0.4256670 0.2700955 0.2397045 -1.0875987 58 Sn -1.0875987 -0.2397045 -0.2700955 -0.4256670 -1.2267040 -0.6570448 -0.3584854 -0.3515727 -1.3032359 59 Sn -1.0875987 0.2700955 0.2397045 0.3584854 -1.3032359 -0.3515727 0.4256670 -0.6570448 -1.2267040 60 Sn -1.0875987 0.2700955 -0.2397045 0.3584854 -1.3032359 0.3515727 -0.4256670 0.6570448 -1.2267040 61 Sn -1.2267040 0.4256670 -0.6570448 0.2397045 -1.0875987 0.2700955 -0.3515727 0.3584854 -1.3032359 62 Sn -1.0152945 -0.3017049 0.3244599 -0.3244599 -1.0152945 0.3017049 0.3017049 0.3244599 -1.0152945 63 Sn -1.0875987 -0.2700955 0.2397045 -0.3584854 -1.3032359 0.3515727 0.4256670 0.6570448 -1.2267040 64 Sn -1.0875987 0.2397045 0.2700955 0.4256670 -1.2267040 -0.6570448 0.3584854 -0.3515727 -1.3032359 ---------------------------------------------------------------------------- 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[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:13:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:13:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.316373680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.316373680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.316373680000000 Atomic positions (fractional): 1 Cs 0.16415928013762 0.43517658831378 0.64166617833601 132.905 2 Cs 0.83252089957010 0.83252089957010 0.83252089957010 132.905 3 Cs 0.83584071986238 0.43517658831378 0.35833382166400 132.905 4 Cs 0.16747910042990 0.83252089957010 0.16747910042990 132.905 5 Cs 0.14166617833601 0.06482341168622 0.33584071986238 132.905 6 Cs 0.33252089957010 0.33252089957010 0.33252089957010 132.905 7 Cs 0.33252089957010 0.66747910042990 0.66747910042990 132.905 8 Cs 0.06482341168622 0.33584071986238 0.14166617833601 132.905 9 Cs 0.66747910042990 0.33252089957010 0.66747910042990 132.905 10 Cs 0.16415928013762 0.56482341168622 0.35833382166400 132.905 11 Cs 0.83584071986238 0.56482341168622 0.64166617833601 132.905 12 Cs 0.66415928013762 0.14166617833601 0.93517658831378 132.905 13 Cs 0.66747910042990 0.66747910042990 0.33252089957010 132.905 14 Cs 0.85833382166399 0.93517658831378 0.33584071986238 132.905 15 Cs 0.83252089957010 0.16747910042990 0.16747910042990 132.905 16 Cs 0.14166617833601 0.93517658831378 0.66415928013762 132.905 17 Cs 0.16747910042990 0.16747910042990 0.83252089957010 132.905 18 Cs 0.64166617833601 0.83584071986238 0.56482341168622 132.905 19 Cs 0.56482341168622 0.35833382166400 0.16415928013762 132.905 20 Cs 0.93517658831378 0.66415928013762 0.14166617833601 132.905 21 Cs 0.93517658831378 0.33584071986238 0.85833382166399 132.905 22 Cs 0.35833382166400 0.16415928013762 0.56482341168622 132.905 23 Cs 0.43517658831378 0.64166617833601 0.16415928013762 132.905 24 Cs 0.06482341168622 0.66415928013762 0.85833382166399 132.905 25 Cs 0.43517658831378 0.35833382166400 0.83584071986238 132.905 26 Cs 0.85833382166399 0.06482341168622 0.66415928013762 132.905 27 Cs 0.33584071986238 0.14166617833601 0.06482341168622 132.905 28 Cs 0.56482341168622 0.64166617833601 0.83584071986238 132.905 29 Cs 0.33584071986238 0.85833382166399 0.93517658831378 132.905 30 Cs 0.64166617833601 0.16415928013762 0.43517658831378 132.905 31 Cs 0.66415928013762 0.85833382166399 0.06482341168622 132.905 32 Cs 0.35833382166400 0.83584071986238 0.43517658831378 132.905 33 Sn 0.92141281548749 0.17897093444162 0.43206239703516 118.710 34 Sn 0.57260763960181 0.42739236039819 0.42739236039819 118.710 35 Sn 0.42141281548749 0.06793760296484 0.32102906555838 118.710 36 Sn 0.07260763960181 0.92739236039819 0.92739236039819 118.710 37 Sn 0.57858718451251 0.06793760296484 0.67897093444162 118.710 38 Sn 0.92739236039819 0.07260763960181 0.92739236039819 118.710 39 Sn 0.82102906555838 0.56793760296484 0.92141281548749 118.710 40 Sn 0.67897093444162 0.42141281548749 0.93206239703516 118.710 41 Sn 0.57260763960181 0.57260763960181 0.57260763960181 118.710 42 Sn 0.67897093444162 0.57858718451251 0.06793760296484 118.710 43 Sn 0.42141281548749 0.93206239703516 0.67897093444162 118.710 44 Sn 0.43206239703516 0.92141281548749 0.17897093444162 118.710 45 Sn 0.57858718451251 0.93206239703516 0.32102906555838 118.710 46 Sn 0.06793760296484 0.67897093444162 0.57858718451251 118.710 47 Sn 0.07260763960181 0.07260763960181 0.07260763960181 118.710 48 Sn 0.32102906555838 0.57858718451251 0.93206239703516 118.710 49 Sn 0.07858718451251 0.17897093444162 0.56793760296484 118.710 50 Sn 0.17897093444162 0.43206239703516 0.92141281548749 118.710 51 Sn 0.17897093444162 0.56793760296484 0.07858718451251 118.710 52 Sn 0.92141281548749 0.82102906555838 0.56793760296484 118.710 53 Sn 0.32102906555838 0.42141281548749 0.06793760296484 118.710 54 Sn 0.42739236039819 0.57260763960181 0.42739236039819 118.710 55 Sn 0.06793760296484 0.32102906555838 0.42141281548749 118.710 56 Sn 0.92739236039819 0.92739236039819 0.07260763960181 118.710 57 Sn 0.07858718451251 0.82102906555838 0.43206239703516 118.710 58 Sn 0.93206239703516 0.67897093444162 0.42141281548749 118.710 59 Sn 0.43206239703516 0.07858718451251 0.82102906555838 118.710 60 Sn 0.56793760296484 0.92141281548749 0.82102906555838 118.710 61 Sn 0.82102906555838 0.43206239703516 0.07858718451251 118.710 62 Sn 0.42739236039819 0.42739236039819 0.57260763960181 118.710 63 Sn 0.56793760296484 0.07858718451251 0.17897093444162 118.710 64 Sn 0.93206239703516 0.32102906555838 0.57858718451251 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.316373680000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.316373680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.316373680000000 Atomic positions (fractional): 1 Cs 0.16415928013762 0.43517658831378 0.64166617833601 132.905 > 1 2 Cs 0.83252089957010 0.83252089957010 0.83252089957010 132.905 > 2 3 Cs 0.83584071986238 0.43517658831378 0.35833382166400 132.905 > 3 4 Cs 0.16747910042990 0.83252089957010 0.16747910042990 132.905 > 4 5 Cs 0.14166617833601 0.06482341168622 0.33584071986238 132.905 > 5 6 Cs 0.33252089957010 0.33252089957010 0.33252089957010 132.905 > 6 7 Cs 0.33252089957010 0.66747910042990 0.66747910042990 132.905 > 7 8 Cs 0.06482341168622 0.33584071986238 0.14166617833601 132.905 > 8 9 Cs 0.66747910042990 0.33252089957010 0.66747910042990 132.905 > 9 10 Cs 0.16415928013762 0.56482341168622 0.35833382166400 132.905 > 10 11 Cs 0.83584071986238 0.56482341168622 0.64166617833601 132.905 > 11 12 Cs 0.66415928013762 0.14166617833601 0.93517658831378 132.905 > 12 13 Cs 0.66747910042990 0.66747910042990 0.33252089957010 132.905 > 13 14 Cs 0.85833382166399 0.93517658831378 0.33584071986238 132.905 > 14 15 Cs 0.83252089957010 0.16747910042990 0.16747910042990 132.905 > 15 16 Cs 0.14166617833601 0.93517658831378 0.66415928013762 132.905 > 16 17 Cs 0.16747910042990 0.16747910042990 0.83252089957010 132.905 > 17 18 Cs 0.64166617833601 0.83584071986238 0.56482341168622 132.905 > 18 19 Cs 0.56482341168622 0.35833382166400 0.16415928013762 132.905 > 19 20 Cs 0.93517658831378 0.66415928013762 0.14166617833601 132.905 > 20 21 Cs 0.93517658831378 0.33584071986238 0.85833382166399 132.905 > 21 22 Cs 0.35833382166400 0.16415928013762 0.56482341168622 132.905 > 22 23 Cs 0.43517658831378 0.64166617833601 0.16415928013762 132.905 > 23 24 Cs 0.06482341168622 0.66415928013762 0.85833382166399 132.905 > 24 25 Cs 0.43517658831378 0.35833382166400 0.83584071986238 132.905 > 25 26 Cs 0.85833382166399 0.06482341168622 0.66415928013762 132.905 > 26 27 Cs 0.33584071986238 0.14166617833601 0.06482341168622 132.905 > 27 28 Cs 0.56482341168622 0.64166617833601 0.83584071986238 132.905 > 28 29 Cs 0.33584071986238 0.85833382166399 0.93517658831378 132.905 > 29 30 Cs 0.64166617833601 0.16415928013762 0.43517658831378 132.905 > 30 31 Cs 0.66415928013762 0.85833382166399 0.06482341168622 132.905 > 31 32 Cs 0.35833382166400 0.83584071986238 0.43517658831378 132.905 > 32 33 Sn 0.92141281548749 0.17897093444162 0.43206239703516 118.710 > 33 34 Sn 0.57260763960181 0.42739236039819 0.42739236039819 118.710 > 34 35 Sn 0.42141281548749 0.06793760296484 0.32102906555838 118.710 > 35 36 Sn 0.07260763960181 0.92739236039819 0.92739236039819 118.710 > 36 37 Sn 0.57858718451251 0.06793760296484 0.67897093444162 118.710 > 37 38 Sn 0.92739236039819 0.07260763960181 0.92739236039819 118.710 > 38 39 Sn 0.82102906555838 0.56793760296484 0.92141281548749 118.710 > 39 40 Sn 0.67897093444162 0.42141281548749 0.93206239703516 118.710 > 40 41 Sn 0.57260763960181 0.57260763960181 0.57260763960181 118.710 > 41 42 Sn 0.67897093444162 0.57858718451251 0.06793760296484 118.710 > 42 43 Sn 0.42141281548749 0.93206239703516 0.67897093444162 118.710 > 43 44 Sn 0.43206239703516 0.92141281548749 0.17897093444162 118.710 > 44 45 Sn 0.57858718451251 0.93206239703516 0.32102906555838 118.710 > 45 46 Sn 0.06793760296484 0.67897093444162 0.57858718451251 118.710 > 46 47 Sn 0.07260763960181 0.07260763960181 0.07260763960181 118.710 > 47 48 Sn 0.32102906555838 0.57858718451251 0.93206239703516 118.710 > 48 49 Sn 0.07858718451251 0.17897093444162 0.56793760296484 118.710 > 49 50 Sn 0.17897093444162 0.43206239703516 0.92141281548749 118.710 > 50 51 Sn 0.17897093444162 0.56793760296484 0.07858718451251 118.710 > 51 52 Sn 0.92141281548749 0.82102906555838 0.56793760296484 118.710 > 52 53 Sn 0.32102906555838 0.42141281548749 0.06793760296484 118.710 > 53 54 Sn 0.42739236039819 0.57260763960181 0.42739236039819 118.710 > 54 55 Sn 0.06793760296484 0.32102906555838 0.42141281548749 118.710 > 55 56 Sn 0.92739236039819 0.92739236039819 0.07260763960181 118.710 > 56 57 Sn 0.07858718451251 0.82102906555838 0.43206239703516 118.710 > 57 58 Sn 0.93206239703516 0.67897093444162 0.42141281548749 118.710 > 58 59 Sn 0.43206239703516 0.07858718451251 0.82102906555838 118.710 > 59 60 Sn 0.56793760296484 0.92141281548749 0.82102906555838 118.710 > 60 61 Sn 0.82102906555838 0.43206239703516 0.07858718451251 118.710 > 61 62 Sn 0.42739236039819 0.42739236039819 0.57260763960181 118.710 > 62 63 Sn 0.56793760296484 0.07858718451251 0.17897093444162 118.710 > 63 64 Sn 0.93206239703516 0.32102906555838 0.57858718451251 118.710 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9893429 0.0000000 0.0000000 0.0000000 6.9893429 0.0000000 0.0000000 0.0000000 6.9893429 -------------------------- Born effective charges -------------------------- 1 Cs 1.2670691 0.1520130 0.2503799 0.2733205 1.0497365 0.1698115 0.1277931 0.0109388 1.1061333 2 Cs 1.2098942 0.2664435 0.0532385 0.0532385 1.2098942 0.2664435 0.2664435 0.0532385 1.2098942 3 Cs 1.2670691 -0.1520130 0.2503799 -0.2733205 1.0497365 -0.1698115 0.1277931 -0.0109388 1.1061333 4 Cs 1.2098942 -0.2664435 0.0532385 -0.0532385 1.2098942 -0.2664435 0.2664435 -0.0532385 1.2098942 5 Cs 1.1061333 -0.0109388 -0.1277931 -0.1698115 1.0497365 0.2733205 -0.2503799 0.1520130 1.2670691 6 Cs 1.2098942 0.0532385 0.2664435 0.2664435 1.2098942 0.0532385 0.0532385 0.2664435 1.2098942 7 Cs 1.2098942 -0.0532385 -0.2664435 -0.2664435 1.2098942 0.0532385 -0.0532385 0.2664435 1.2098942 8 Cs 1.0497365 0.2733205 -0.1698115 0.1520130 1.2670691 -0.2503799 -0.0109388 -0.1277931 1.1061333 9 Cs 1.2098942 -0.0532385 0.2664435 -0.2664435 1.2098942 -0.0532385 0.0532385 -0.2664435 1.2098942 10 Cs 1.2670691 -0.1520130 -0.2503799 -0.2733205 1.0497365 0.1698115 -0.1277931 0.0109388 1.1061333 11 Cs 1.2670691 0.1520130 -0.2503799 0.2733205 1.0497365 -0.1698115 -0.1277931 -0.0109388 1.1061333 12 Cs 1.2670691 0.2503799 0.1520130 0.1277931 1.1061333 0.0109388 0.2733205 0.1698115 1.0497365 13 Cs 1.2098942 0.0532385 -0.2664435 0.2664435 1.2098942 -0.0532385 -0.0532385 -0.2664435 1.2098942 14 Cs 1.1061333 -0.0109388 0.1277931 -0.1698115 1.0497365 -0.2733205 0.2503799 -0.1520130 1.2670691 15 Cs 1.2098942 -0.2664435 -0.0532385 -0.0532385 1.2098942 0.2664435 -0.2664435 0.0532385 1.2098942 16 Cs 1.1061333 0.0109388 0.1277931 0.1698115 1.0497365 0.2733205 0.2503799 0.1520130 1.2670691 17 Cs 1.2098942 0.2664435 -0.0532385 0.0532385 1.2098942 -0.2664435 -0.2664435 -0.0532385 1.2098942 18 Cs 1.1061333 -0.1277931 -0.0109388 -0.2503799 1.2670691 0.1520130 -0.1698115 0.2733205 1.0497365 19 Cs 1.0497365 0.1698115 -0.2733205 0.0109388 1.1061333 -0.1277931 -0.1520130 -0.2503799 1.2670691 20 Cs 1.0497365 0.2733205 0.1698115 0.1520130 1.2670691 0.2503799 0.0109388 0.1277931 1.1061333 21 Cs 1.0497365 -0.2733205 -0.1698115 -0.1520130 1.2670691 0.2503799 -0.0109388 0.1277931 1.1061333 22 Cs 1.1061333 -0.1277931 0.0109388 -0.2503799 1.2670691 -0.1520130 0.1698115 -0.2733205 1.0497365 23 Cs 1.0497365 0.1698115 0.2733205 0.0109388 1.1061333 0.1277931 0.1520130 0.2503799 1.2670691 24 Cs 1.0497365 -0.2733205 0.1698115 -0.1520130 1.2670691 -0.2503799 0.0109388 -0.1277931 1.1061333 25 Cs 1.0497365 -0.1698115 -0.2733205 -0.0109388 1.1061333 0.1277931 -0.1520130 0.2503799 1.2670691 26 Cs 1.1061333 0.0109388 -0.1277931 0.1698115 1.0497365 -0.2733205 -0.2503799 -0.1520130 1.2670691 27 Cs 1.2670691 -0.2503799 0.1520130 -0.1277931 1.1061333 -0.0109388 0.2733205 -0.1698115 1.0497365 28 Cs 1.0497365 -0.1698115 0.2733205 -0.0109388 1.1061333 -0.1277931 0.1520130 -0.2503799 1.2670691 29 Cs 1.2670691 0.2503799 -0.1520130 0.1277931 1.1061333 -0.0109388 -0.2733205 -0.1698115 1.0497365 30 Cs 1.1061333 0.1277931 0.0109388 0.2503799 1.2670691 0.1520130 0.1698115 0.2733205 1.0497365 31 Cs 1.2670691 -0.2503799 -0.1520130 -0.1277931 1.1061333 0.0109388 -0.2733205 0.1698115 1.0497365 32 Cs 1.1061333 0.1277931 -0.0109388 0.2503799 1.2670691 -0.1520130 -0.1698115 -0.2733205 1.0497365 33 Sn -1.3032359 -0.3515727 -0.3584854 -0.6570448 -1.2267040 -0.4256670 -0.2700955 -0.2397045 -1.0875987 34 Sn -1.0152945 0.3017049 0.3244599 0.3244599 -1.0152945 -0.3017049 0.3017049 -0.3244599 -1.0152945 35 Sn -1.3032359 0.3584854 0.3515727 0.2700955 -1.0875987 -0.2397045 0.6570448 -0.4256670 -1.2267040 36 Sn -1.0152945 0.3244599 0.3017049 0.3017049 -1.0152945 -0.3244599 0.3244599 -0.3017049 -1.0152945 37 Sn -1.3032359 -0.3584854 0.3515727 -0.2700955 -1.0875987 0.2397045 0.6570448 0.4256670 -1.2267040 38 Sn -1.0152945 0.3244599 -0.3017049 0.3017049 -1.0152945 0.3244599 -0.3244599 0.3017049 -1.0152945 39 Sn -1.2267040 -0.4256670 0.6570448 -0.2397045 -1.0875987 0.2700955 0.3515727 0.3584854 -1.3032359 40 Sn -1.2267040 -0.6570448 -0.4256670 -0.3515727 -1.3032359 -0.3584854 -0.2397045 -0.2700955 -1.0875987 41 Sn -1.0152945 -0.3017049 -0.3244599 -0.3244599 -1.0152945 -0.3017049 -0.3017049 -0.3244599 -1.0152945 42 Sn -1.2267040 0.6570448 0.4256670 0.3515727 -1.3032359 -0.3584854 0.2397045 -0.2700955 -1.0875987 43 Sn -1.3032359 -0.3584854 -0.3515727 -0.2700955 -1.0875987 -0.2397045 -0.6570448 -0.4256670 -1.2267040 44 Sn -1.0875987 -0.2700955 -0.2397045 -0.3584854 -1.3032359 -0.3515727 -0.4256670 -0.6570448 -1.2267040 45 Sn -1.3032359 0.3584854 -0.3515727 0.2700955 -1.0875987 0.2397045 -0.6570448 0.4256670 -1.2267040 46 Sn -1.0875987 0.2397045 -0.2700955 0.4256670 -1.2267040 0.6570448 -0.3584854 0.3515727 -1.3032359 47 Sn -1.0152945 -0.3244599 -0.3017049 -0.3017049 -1.0152945 -0.3244599 -0.3244599 -0.3017049 -1.0152945 48 Sn -1.2267040 -0.6570448 0.4256670 -0.3515727 -1.3032359 0.3584854 0.2397045 0.2700955 -1.0875987 49 Sn -1.3032359 0.3515727 -0.3584854 0.6570448 -1.2267040 0.4256670 -0.2700955 0.2397045 -1.0875987 50 Sn -1.2267040 -0.4256670 -0.6570448 -0.2397045 -1.0875987 -0.2700955 -0.3515727 -0.3584854 -1.3032359 51 Sn -1.2267040 0.4256670 0.6570448 0.2397045 -1.0875987 -0.2700955 0.3515727 -0.3584854 -1.3032359 52 Sn -1.3032359 0.3515727 0.3584854 0.6570448 -1.2267040 -0.4256670 0.2700955 -0.2397045 -1.0875987 53 Sn -1.2267040 0.6570448 -0.4256670 0.3515727 -1.3032359 0.3584854 -0.2397045 0.2700955 -1.0875987 54 Sn -1.0152945 0.3017049 -0.3244599 0.3244599 -1.0152945 0.3017049 -0.3017049 0.3244599 -1.0152945 55 Sn -1.0875987 -0.2397045 0.2700955 -0.4256670 -1.2267040 0.6570448 0.3584854 0.3515727 -1.3032359 56 Sn -1.0152945 -0.3244599 0.3017049 -0.3017049 -1.0152945 0.3244599 0.3244599 0.3017049 -1.0152945 57 Sn -1.3032359 -0.3515727 0.3584854 -0.6570448 -1.2267040 0.4256670 0.2700955 0.2397045 -1.0875987 58 Sn -1.0875987 -0.2397045 -0.2700955 -0.4256670 -1.2267040 -0.6570448 -0.3584854 -0.3515727 -1.3032359 59 Sn -1.0875987 0.2700955 0.2397045 0.3584854 -1.3032359 -0.3515727 0.4256670 -0.6570448 -1.2267040 60 Sn -1.0875987 0.2700955 -0.2397045 0.3584854 -1.3032359 0.3515727 -0.4256670 0.6570448 -1.2267040 61 Sn -1.2267040 0.4256670 -0.6570448 0.2397045 -1.0875987 0.2700955 -0.3515727 0.3584854 -1.3032359 62 Sn -1.0152945 -0.3017049 0.3244599 -0.3244599 -1.0152945 0.3017049 0.3017049 0.3244599 -1.0152945 63 Sn -1.0875987 -0.2700955 0.2397045 -0.3584854 -1.3032359 0.3515727 0.4256670 0.6570448 -1.2267040 64 Sn -1.0875987 0.2397045 0.2700955 0.4256670 -1.2267040 -0.6570448 0.3584854 -0.3515727 -1.3032359 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 3 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.29, Number of G-points: 305, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/4) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 4 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.487 ( -0.000 0.000 0.000) 0.000 0.487 ( -0.000 -0.000 0.000) 0.000 0.487 ( 0.000 0.000 0.000) 0.000 0.530 ( -0.000 0.000 0.000) 0.000 0.530 ( 0.000 0.000 0.000) 0.000 0.530 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 -0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 -0.000 0.000) 0.000 0.716 ( 0.000 -0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 -0.000 0.000) 0.000 0.822 ( 0.000 -0.000 0.000) 0.000 0.822 ( 0.000 -0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 -0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 -0.000 0.000) 0.000 0.968 ( 0.000 -0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.056 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 -0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 -0.000 0.000) 0.000 1.079 ( -0.000 -0.000 0.000) 0.000 1.079 ( -0.000 -0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 -0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 -0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 -0.000 0.000) 0.000 1.156 ( -0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 -0.000 0.000) 0.000 1.196 ( 0.000 -0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.207 ( -0.000 -0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.280 ( -0.000 0.000 0.000) 0.000 1.296 ( 0.000 -0.000 0.000) 0.000 1.296 ( 0.000 0.000 0.000) 0.000 1.296 ( -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 1.326 ( -0.000 -0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.360 ( -0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.383 ( -0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 -0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.400 ( -0.000 -0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 -0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 -0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.469 ( -0.000 -0.000 0.000) 0.000 1.469 ( 0.000 -0.000 0.000) 0.000 1.527 ( 0.000 -0.000 0.000) 0.000 1.542 ( -0.000 -0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 -0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.592 ( -0.000 -0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.639 ( -0.000 -0.000 0.000) 0.000 1.639 ( 0.000 -0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.687 ( -0.000 -0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 -0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 -0.000 0.000) 0.000 1.788 ( 0.000 -0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 -0.000 0.000) 0.000 1.894 ( 0.000 -0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 -0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.956 ( 0.000 -0.000 0.000) 0.000 1.956 ( 0.000 -0.000 0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.038 ( -0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 -0.000 0.000) 0.000 2.162 ( -0.000 0.000 0.000) 0.000 2.182 ( 0.000 -0.000 0.000) 0.000 2.182 ( -0.000 -0.000 0.000) 0.000 2.182 ( 0.000 -0.000 0.000) 0.000 2.210 ( -0.000 -0.000 0.000) 0.000 2.210 ( 0.000 -0.000 0.000) 0.000 2.210 ( 0.000 -0.000 0.000) 0.000 2.214 ( -0.000 -0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 -0.000 0.000) 0.000 3.107 ( -0.000 -0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 -0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.313 ( -0.000 -0.000 0.000) 0.000 3.313 ( 0.000 -0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 -0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.909 ( -0.000 0.000 0.000) 0.000 4.202 ( -0.000 -0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 -0.000 0.000) 0.000 4.204 ( 0.000 -0.000 0.000) 0.000 4.204 ( 0.000 -0.000 0.000) 0.000 4.204 ( 0.000 -0.000 0.000) 0.000 4.258 ( 0.000 -0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.278 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 -0.000 0.000) 0.000 4.294 ( 0.000 -0.000 0.000) 0.000 4.297 ( 0.000 -0.000 0.000) 0.000 4.297 ( -0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 5.765 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.776 ( -0.000 -0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/4) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 9.283 0.000 0.000) 9.283 0.229 ( 9.283 0.000 0.000) 9.283 0.417 ( -5.945 0.000 0.000) 5.945 0.417 ( -5.945 0.000 0.000) 5.945 0.519 ( 21.090 0.000 0.000) 21.090 0.583 ( 6.242 0.000 0.000) 6.242 0.589 ( 3.370 0.000 0.000) 3.370 0.589 ( 3.370 0.000 0.000) 3.370 0.649 ( 6.687 0.000 0.000) 6.687 0.686 ( 1.498 0.000 0.000) 1.498 0.686 ( 1.498 0.000 0.000) 1.498 0.716 ( -0.428 0.000 0.000) 0.428 0.736 ( 4.016 0.000 0.000) 4.016 0.778 ( 1.253 0.000 0.000) 1.253 0.778 ( 1.253 0.000 0.000) 1.253 0.796 ( 0.629 0.000 0.000) 0.629 0.796 ( 0.629 0.000 0.000) 0.629 0.820 ( -0.423 0.000 0.000) 0.423 0.850 ( -1.842 0.000 0.000) 1.842 0.889 ( 0.818 0.000 0.000) 0.818 0.889 ( 0.818 0.000 0.000) 0.818 0.913 ( 1.286 0.000 0.000) 1.286 0.920 ( -2.255 0.000 0.000) 2.255 0.920 ( -2.255 0.000 0.000) 2.255 0.928 ( -9.297 0.000 0.000) 9.297 0.957 ( -6.121 0.000 0.000) 6.121 0.969 ( -5.377 0.000 0.000) 5.377 0.979 ( -6.908 0.000 0.000) 6.908 0.988 ( -4.897 0.000 0.000) 4.897 0.988 ( -4.897 0.000 0.000) 4.897 1.001 ( 1.451 0.000 0.000) 1.451 1.056 ( -0.368 0.000 0.000) 0.368 1.056 ( -0.368 0.000 0.000) 0.368 1.058 ( -4.545 0.000 0.000) 4.545 1.081 ( -0.455 0.000 0.000) 0.455 1.081 ( -0.455 0.000 0.000) 0.455 1.086 ( 3.527 0.000 0.000) 3.527 1.095 ( 2.018 0.000 0.000) 2.018 1.120 ( 0.232 0.000 0.000) 0.232 1.120 ( 0.232 0.000 0.000) 0.232 1.121 ( 0.682 0.000 0.000) 0.682 1.122 ( 0.863 0.000 0.000) 0.863 1.144 ( -1.019 0.000 0.000) 1.019 1.147 ( 0.718 0.000 0.000) 0.718 1.147 ( 0.718 0.000 0.000) 0.718 1.174 ( 1.457 0.000 0.000) 1.457 1.182 ( -3.836 0.000 0.000) 3.836 1.186 ( -0.011 0.000 0.000) 0.011 1.186 ( -0.011 0.000 0.000) 0.011 1.201 ( -0.964 0.000 0.000) 0.964 1.214 ( 0.452 0.000 0.000) 0.452 1.214 ( -0.446 0.000 0.000) 0.446 1.214 ( -0.446 0.000 0.000) 0.446 1.227 ( -1.515 0.000 0.000) 1.515 1.261 ( 2.996 0.000 0.000) 2.996 1.268 ( -0.167 0.000 0.000) 0.167 1.270 ( 0.808 0.000 0.000) 0.808 1.270 ( 0.808 0.000 0.000) 0.808 1.307 ( -0.125 0.000 0.000) 0.125 1.307 ( -0.125 0.000 0.000) 0.125 1.317 ( 0.432 0.000 0.000) 0.432 1.322 ( -0.330 0.000 0.000) 0.330 1.331 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.343 ( -1.359 0.000 0.000) 1.359 1.353 ( -0.353 0.000 0.000) 0.353 1.353 ( -0.353 0.000 0.000) 0.353 1.367 ( 1.666 0.000 0.000) 1.666 1.368 ( -1.122 0.000 0.000) 1.122 1.374 ( 2.349 0.000 0.000) 2.349 1.381 ( 1.101 0.000 0.000) 1.101 1.381 ( 1.101 0.000 0.000) 1.101 1.383 ( -1.654 0.000 0.000) 1.654 1.397 ( -0.083 0.000 0.000) 0.083 1.397 ( -0.083 0.000 0.000) 0.083 1.434 ( -0.801 0.000 0.000) 0.801 1.438 ( -0.657 0.000 0.000) 0.657 1.438 ( -0.657 0.000 0.000) 0.657 1.441 ( 3.667 0.000 0.000) 3.667 1.475 ( 0.383 0.000 0.000) 0.383 1.480 ( 0.557 0.000 0.000) 0.557 1.481 ( 1.892 0.000 0.000) 1.892 1.481 ( 1.892 0.000 0.000) 1.892 1.507 ( -1.941 0.000 0.000) 1.941 1.532 ( 2.783 0.000 0.000) 2.783 1.532 ( 2.783 0.000 0.000) 2.783 1.541 ( -0.433 0.000 0.000) 0.433 1.545 ( 0.789 0.000 0.000) 0.789 1.557 ( 0.434 0.000 0.000) 0.434 1.557 ( 0.434 0.000 0.000) 0.434 1.571 ( -2.141 0.000 0.000) 2.141 1.595 ( -1.887 0.000 0.000) 1.887 1.611 ( -2.628 0.000 0.000) 2.628 1.611 ( -2.628 0.000 0.000) 2.628 1.627 ( 1.978 0.000 0.000) 1.978 1.632 ( 1.347 0.000 0.000) 1.347 1.651 ( -0.554 0.000 0.000) 0.554 1.652 ( -1.472 0.000 0.000) 1.472 1.652 ( -1.472 0.000 0.000) 1.472 1.653 ( 0.575 0.000 0.000) 0.575 1.662 ( 0.059 0.000 0.000) 0.059 1.686 ( -1.077 0.000 0.000) 1.077 1.699 ( -0.282 0.000 0.000) 0.282 1.699 ( -0.282 0.000 0.000) 0.282 1.706 ( 0.713 0.000 0.000) 0.713 1.725 ( 0.902 0.000 0.000) 0.902 1.726 ( 2.202 0.000 0.000) 2.202 1.726 ( 2.202 0.000 0.000) 2.202 1.739 ( -0.728 0.000 0.000) 0.728 1.744 ( 1.299 0.000 0.000) 1.299 1.773 ( -1.326 0.000 0.000) 1.326 1.773 ( -1.326 0.000 0.000) 1.326 1.800 ( -0.406 0.000 0.000) 0.406 1.806 ( 0.392 0.000 0.000) 0.392 1.871 ( -0.885 0.000 0.000) 0.885 1.886 ( -1.007 0.000 0.000) 1.007 1.916 ( 0.070 0.000 0.000) 0.070 1.916 ( 0.070 0.000 0.000) 0.070 1.954 ( 0.015 0.000 0.000) 0.015 1.954 ( 0.015 0.000 0.000) 0.015 1.962 ( 0.661 0.000 0.000) 0.661 1.984 ( 1.022 0.000 0.000) 1.022 1.992 ( -1.581 0.000 0.000) 1.581 2.007 ( -0.001 0.000 0.000) 0.001 2.015 ( -1.117 0.000 0.000) 1.117 2.015 ( -1.117 0.000 0.000) 1.117 2.102 ( -0.290 0.000 0.000) 0.290 2.102 ( -0.290 0.000 0.000) 0.290 2.111 ( 1.933 0.000 0.000) 1.933 2.151 ( 1.545 0.000 0.000) 1.545 2.151 ( 1.545 0.000 0.000) 1.545 2.160 ( -0.569 0.000 0.000) 0.569 2.178 ( 0.634 0.000 0.000) 0.634 2.184 ( -0.341 0.000 0.000) 0.341 2.184 ( -0.341 0.000 0.000) 0.341 2.185 ( -0.334 0.000 0.000) 0.334 2.193 ( -0.674 0.000 0.000) 0.674 2.200 ( -0.403 0.000 0.000) 0.403 2.200 ( -0.403 0.000 0.000) 0.403 2.205 ( -0.472 0.000 0.000) 0.472 2.225 ( 0.052 0.000 0.000) 0.052 2.225 ( 0.052 0.000 0.000) 0.052 2.266 ( 4.378 0.000 0.000) 4.378 2.361 ( -3.280 0.000 0.000) 3.280 3.107 ( -0.010 0.000 0.000) 0.010 3.107 ( -0.010 0.000 0.000) 0.010 3.113 ( 0.465 0.000 0.000) 0.465 3.125 ( -0.392 0.000 0.000) 0.392 3.131 ( 0.146 0.000 0.000) 0.146 3.135 ( -0.184 0.000 0.000) 0.184 3.263 ( 0.213 0.000 0.000) 0.213 3.263 ( 0.227 0.000 0.000) 0.227 3.269 ( -0.174 0.000 0.000) 0.174 3.269 ( -0.163 0.000 0.000) 0.163 3.294 ( 0.007 0.000 0.000) 0.007 3.295 ( -0.020 0.000 0.000) 0.020 3.303 ( 0.118 0.000 0.000) 0.118 3.309 ( -0.293 0.000 0.000) 0.293 3.313 ( -0.012 0.000 0.000) 0.012 3.313 ( -0.012 0.000 0.000) 0.012 3.825 ( 0.066 0.000 0.000) 0.066 3.825 ( 0.066 0.000 0.000) 0.066 3.852 ( 1.070 0.000 0.000) 1.070 3.874 ( -0.525 0.000 0.000) 0.525 3.901 ( -0.309 0.000 0.000) 0.309 3.904 ( -0.338 0.000 0.000) 0.338 4.202 ( -0.008 0.000 0.000) 0.008 4.202 ( -0.008 0.000 0.000) 0.008 4.203 ( 0.107 0.000 0.000) 0.107 4.204 ( 0.035 0.000 0.000) 0.035 4.204 ( 0.035 0.000 0.000) 0.035 4.205 ( -0.055 0.000 0.000) 0.055 4.260 ( 0.108 0.000 0.000) 0.108 4.260 ( 0.108 0.000 0.000) 0.108 4.264 ( 0.428 0.000 0.000) 0.428 4.274 ( -0.375 0.000 0.000) 0.375 4.280 ( 0.202 0.000 0.000) 0.202 4.280 ( 0.202 0.000 0.000) 0.202 4.290 ( -0.317 0.000 0.000) 0.317 4.290 ( -0.317 0.000 0.000) 0.317 4.296 ( 0.181 0.000 0.000) 0.181 4.297 ( -0.006 0.000 0.000) 0.006 4.297 ( -0.006 0.000 0.000) 0.006 4.301 ( -0.165 0.000 0.000) 0.165 5.767 ( 0.142 0.000 0.000) 0.142 5.769 ( -0.063 0.000 0.000) 0.063 5.771 ( 0.100 0.000 0.000) 0.100 5.774 ( -0.135 0.000 0.000) 0.135 5.776 ( 0.001 0.000 0.000) 0.001 5.776 ( 0.001 0.000 0.000) 0.001 5.780 ( 0.036 0.000 0.000) 0.036 5.781 ( -0.043 0.000 0.000) 0.043 ======================= Grid point 4 (3/4) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 8 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 6.951 6.951 0.000) 9.831 0.451 ( 8.584 8.584 0.000) 12.140 0.485 ( 0.749 0.749 0.000) 1.059 0.495 ( 0.496 0.496 0.000) 0.702 0.573 ( 3.383 3.383 0.000) 4.784 0.596 ( 1.507 1.507 0.000) 2.131 0.624 ( 6.440 6.440 0.000) 9.108 0.657 ( 3.051 3.051 0.000) 4.315 0.673 ( 2.519 2.519 0.000) 3.563 0.695 ( 0.799 0.799 0.000) 1.130 0.703 ( 1.431 1.431 0.000) 2.024 0.703 ( 1.792 1.792 0.000) 2.534 0.774 ( 2.372 2.372 0.000) 3.355 0.795 ( 0.860 0.860 0.000) 1.216 0.798 ( -0.260 -0.260 0.000) 0.367 0.815 ( 1.879 1.879 0.000) 2.658 0.822 ( -0.158 -0.158 0.000) 0.224 0.831 ( 2.158 2.158 0.000) 3.052 0.861 ( -1.662 -1.662 0.000) 2.350 0.862 ( 2.508 2.508 0.000) 3.546 0.883 ( -1.455 -1.455 0.000) 2.058 0.894 ( -1.039 -1.039 0.000) 1.469 0.895 ( -0.270 -0.270 0.000) 0.382 0.922 ( -0.836 -0.836 0.000) 1.183 0.936 ( -3.292 -3.292 0.000) 4.655 0.939 ( -2.012 -2.012 0.000) 2.845 0.939 ( 0.964 0.964 0.000) 1.363 0.976 ( -1.632 -1.632 0.000) 2.307 0.979 ( -2.108 -2.108 0.000) 2.981 0.987 ( -1.378 -1.378 0.000) 1.948 0.990 ( -3.242 -3.242 0.000) 4.584 0.995 ( -2.292 -2.292 0.000) 3.241 1.007 ( -3.223 -3.223 0.000) 4.558 1.023 ( -2.646 -2.646 0.000) 3.743 1.034 ( -1.348 -1.348 0.000) 1.906 1.039 ( -1.740 -1.740 0.000) 2.460 1.064 ( -1.506 -1.506 0.000) 2.129 1.078 ( -1.021 -1.021 0.000) 1.444 1.080 ( -2.183 -2.183 0.000) 3.087 1.095 ( -0.044 -0.044 0.000) 0.062 1.114 ( 0.438 0.438 0.000) 0.620 1.120 ( -0.545 -0.545 0.000) 0.771 1.124 ( -2.119 -2.119 0.000) 2.997 1.136 ( -0.979 -0.979 0.000) 1.385 1.146 ( 1.599 1.599 0.000) 2.262 1.163 ( -0.324 -0.324 0.000) 0.458 1.184 ( 0.543 0.543 0.000) 0.768 1.192 ( -1.122 -1.122 0.000) 1.586 1.198 ( 0.470 0.470 0.000) 0.665 1.206 ( -0.457 -0.457 0.000) 0.646 1.212 ( 1.571 1.571 0.000) 2.222 1.229 ( 0.725 0.725 0.000) 1.025 1.236 ( 1.271 1.271 0.000) 1.797 1.244 ( -0.861 -0.861 0.000) 1.218 1.245 ( 0.389 0.389 0.000) 0.550 1.265 ( 0.711 0.711 0.000) 1.005 1.267 ( 0.436 0.436 0.000) 0.616 1.278 ( 0.042 0.042 0.000) 0.059 1.285 ( 0.224 0.224 0.000) 0.317 1.292 ( -0.332 -0.332 0.000) 0.470 1.312 ( -0.188 -0.188 0.000) 0.265 1.316 ( 0.600 0.600 0.000) 0.849 1.331 ( -1.947 -1.947 0.000) 2.754 1.338 ( 0.115 0.115 0.000) 0.162 1.345 ( 0.171 0.171 0.000) 0.242 1.349 ( 0.591 0.591 0.000) 0.836 1.357 ( -0.072 -0.072 0.000) 0.103 1.360 ( -0.712 -0.712 0.000) 1.006 1.365 ( 0.304 0.304 0.000) 0.430 1.373 ( 0.226 0.226 0.000) 0.320 1.379 ( 0.568 0.568 0.000) 0.803 1.388 ( 0.222 0.222 0.000) 0.313 1.398 ( 1.452 1.452 0.000) 2.054 1.409 ( -2.156 -2.156 0.000) 3.048 1.428 ( 2.065 2.065 0.000) 2.920 1.429 ( -1.269 -1.269 0.000) 1.794 1.435 ( 1.121 1.121 0.000) 1.585 1.450 ( 0.159 0.159 0.000) 0.225 1.459 ( -0.032 -0.032 0.000) 0.045 1.461 ( 0.415 0.415 0.000) 0.587 1.481 ( -1.811 -1.811 0.000) 2.561 1.497 ( 0.668 0.668 0.000) 0.944 1.505 ( 0.389 0.389 0.000) 0.550 1.507 ( 1.054 1.054 0.000) 1.490 1.518 ( -0.614 -0.614 0.000) 0.868 1.522 ( -1.079 -1.079 0.000) 1.526 1.527 ( -0.310 -0.310 0.000) 0.438 1.530 ( 0.604 0.604 0.000) 0.854 1.560 ( 1.405 1.405 0.000) 1.987 1.582 ( 0.968 0.968 0.000) 1.369 1.592 ( 0.925 0.925 0.000) 1.308 1.601 ( 1.158 1.158 0.000) 1.637 1.605 ( 0.353 0.353 0.000) 0.499 1.623 ( -0.927 -0.927 0.000) 1.310 1.630 ( -0.425 -0.425 0.000) 0.601 1.636 ( 0.232 0.232 0.000) 0.328 1.649 ( -0.918 -0.918 0.000) 1.299 1.654 ( -0.292 -0.292 0.000) 0.413 1.656 ( -0.299 -0.299 0.000) 0.422 1.658 ( 0.407 0.407 0.000) 0.576 1.669 ( -0.414 -0.414 0.000) 0.586 1.679 ( 0.439 0.439 0.000) 0.620 1.685 ( -0.227 -0.227 0.000) 0.321 1.699 ( 0.376 0.376 0.000) 0.532 1.713 ( 0.597 0.597 0.000) 0.845 1.720 ( -0.427 -0.427 0.000) 0.604 1.724 ( 0.606 0.606 0.000) 0.857 1.728 ( -0.149 -0.149 0.000) 0.211 1.744 ( 0.033 0.033 0.000) 0.047 1.746 ( 0.915 0.915 0.000) 1.294 1.754 ( -1.469 -1.469 0.000) 2.078 1.772 ( -0.645 -0.645 0.000) 0.912 1.793 ( -0.250 -0.250 0.000) 0.353 1.801 ( -0.164 -0.164 0.000) 0.232 1.851 ( -0.984 -0.984 0.000) 1.391 1.869 ( -1.638 -1.638 0.000) 2.317 1.902 ( -0.246 -0.246 0.000) 0.348 1.923 ( -0.204 -0.204 0.000) 0.288 1.933 ( 0.673 0.673 0.000) 0.952 1.948 ( -0.223 -0.223 0.000) 0.316 1.969 ( 0.439 0.439 0.000) 0.621 1.976 ( -0.667 -0.667 0.000) 0.943 1.990 ( -0.640 -0.640 0.000) 0.906 2.038 ( 1.762 1.762 0.000) 2.492 2.042 ( 1.541 1.541 0.000) 2.179 2.047 ( 0.872 0.872 0.000) 1.233 2.109 ( 0.781 0.781 0.000) 1.104 2.109 ( 0.361 0.361 0.000) 0.510 2.125 ( 0.449 0.449 0.000) 0.634 2.137 ( 0.377 0.377 0.000) 0.533 2.139 ( -0.646 -0.646 0.000) 0.914 2.158 ( -0.191 -0.191 0.000) 0.270 2.170 ( -1.186 -1.186 0.000) 1.677 2.171 ( -1.038 -1.038 0.000) 1.468 2.192 ( 0.477 0.477 0.000) 0.675 2.192 ( 0.217 0.217 0.000) 0.307 2.200 ( 0.325 0.325 0.000) 0.460 2.206 ( 0.405 0.405 0.000) 0.573 2.207 ( 0.137 0.137 0.000) 0.193 2.222 ( 0.055 0.055 0.000) 0.077 2.225 ( 0.300 0.300 0.000) 0.424 2.230 ( 0.453 0.453 0.000) 0.641 2.247 ( 0.563 0.563 0.000) 0.796 2.315 ( -3.114 -3.114 0.000) 4.404 3.107 ( -0.011 -0.011 0.000) 0.016 3.112 ( 0.204 0.204 0.000) 0.288 3.114 ( 0.274 0.274 0.000) 0.387 3.124 ( -0.198 -0.198 0.000) 0.280 3.128 ( -0.160 -0.160 0.000) 0.226 3.133 ( -0.082 -0.082 0.000) 0.116 3.265 ( 0.118 0.118 0.000) 0.167 3.265 ( 0.126 0.126 0.000) 0.179 3.268 ( -0.069 -0.069 0.000) 0.098 3.268 ( -0.065 -0.065 0.000) 0.092 3.293 ( -0.064 -0.064 0.000) 0.090 3.297 ( 0.128 0.128 0.000) 0.181 3.302 ( 0.051 0.051 0.000) 0.071 3.308 ( -0.201 -0.201 0.000) 0.284 3.309 ( -0.152 -0.152 0.000) 0.214 3.312 ( -0.011 -0.011 0.000) 0.016 3.827 ( 0.115 0.115 0.000) 0.163 3.840 ( 0.620 0.620 0.000) 0.877 3.852 ( 0.571 0.571 0.000) 0.808 3.872 ( -0.379 -0.379 0.000) 0.537 3.891 ( -0.679 -0.679 0.000) 0.960 3.899 ( -0.232 -0.232 0.000) 0.327 4.202 ( 0.001 0.001 0.000) 0.001 4.203 ( 0.020 0.020 0.000) 0.028 4.204 ( 0.060 0.060 0.000) 0.085 4.204 ( 0.025 0.025 0.000) 0.036 4.205 ( 0.035 0.035 0.000) 0.050 4.205 ( -0.007 -0.007 0.000) 0.009 4.264 ( 0.156 0.156 0.000) 0.221 4.265 ( 0.192 0.192 0.000) 0.272 4.266 ( 0.193 0.193 0.000) 0.273 4.275 ( 0.151 0.151 0.000) 0.214 4.279 ( 0.003 0.003 0.000) 0.004 4.282 ( 0.138 0.138 0.000) 0.195 4.286 ( -0.325 -0.325 0.000) 0.460 4.289 ( -0.153 -0.153 0.000) 0.216 4.291 ( -0.252 -0.252 0.000) 0.356 4.298 ( 0.037 0.037 0.000) 0.052 4.298 ( 0.066 0.066 0.000) 0.093 4.301 ( -0.076 -0.076 0.000) 0.108 5.768 ( 0.088 0.088 0.000) 0.125 5.770 ( 0.040 0.040 0.000) 0.057 5.772 ( 0.052 0.052 0.000) 0.074 5.774 ( -0.067 -0.067 0.000) 0.094 5.774 ( -0.063 -0.063 0.000) 0.089 5.776 ( 0.002 0.002 0.000) 0.003 5.780 ( 0.013 0.013 0.000) 0.019 5.781 ( -0.026 -0.026 0.000) 0.037 ======================= Grid point 13 (4/4) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 6.493 6.493 6.493) 11.247 0.503 ( 6.493 6.493 6.493) 11.247 0.575 ( 3.128 3.128 3.128) 5.418 0.575 ( 3.128 3.128 3.128) 5.418 0.641 ( 3.516 3.516 3.516) 6.091 0.642 ( 2.315 2.315 2.315) 4.009 0.677 ( 2.945 2.945 2.945) 5.101 0.681 ( 1.370 1.370 1.370) 2.372 0.681 ( 1.370 1.370 1.370) 2.372 0.716 ( 0.883 0.883 0.883) 1.529 0.716 ( 0.883 0.883 0.883) 1.529 0.740 ( 0.462 0.462 0.462) 0.800 0.758 ( -0.356 -0.356 -0.356) 0.617 0.758 ( -0.356 -0.356 -0.356) 0.617 0.765 ( 4.140 4.140 4.140) 7.170 0.821 ( 1.181 1.181 1.181) 2.046 0.825 ( -1.832 -1.832 -1.832) 3.173 0.825 ( -1.832 -1.832 -1.832) 3.173 0.858 ( -2.091 -2.091 -2.091) 3.621 0.858 ( -2.091 -2.091 -2.091) 3.621 0.874 ( -2.153 -2.153 -2.153) 3.729 0.887 ( -0.126 -0.126 -0.126) 0.219 0.887 ( -0.126 -0.126 -0.126) 0.219 0.904 ( -0.538 -0.538 -0.538) 0.932 0.904 ( -0.538 -0.538 -0.538) 0.932 0.928 ( 1.778 1.778 1.778) 3.079 0.948 ( -1.074 -1.074 -1.074) 1.861 0.965 ( -0.738 -0.738 -0.738) 1.278 0.965 ( -0.738 -0.738 -0.738) 1.278 0.982 ( -0.139 -0.139 -0.139) 0.240 0.982 ( -0.139 -0.139 -0.139) 0.240 1.011 ( -1.248 -1.248 -1.248) 2.162 1.011 ( -1.248 -1.248 -1.248) 2.162 1.014 ( -0.764 -0.764 -0.764) 1.323 1.046 ( -0.699 -0.699 -0.699) 1.210 1.046 ( -0.699 -0.699 -0.699) 1.210 1.058 ( -1.193 -1.193 -1.193) 2.067 1.062 ( -0.137 -0.137 -0.137) 0.238 1.062 ( -0.137 -0.137 -0.137) 0.238 1.066 ( 0.538 0.538 0.538) 0.932 1.113 ( -0.729 -0.729 -0.729) 1.262 1.117 ( -0.347 -0.347 -0.347) 0.601 1.117 ( -0.347 -0.347 -0.347) 0.601 1.120 ( 0.652 0.652 0.652) 1.129 1.148 ( 0.107 0.107 0.107) 0.185 1.168 ( -0.709 -0.709 -0.709) 1.229 1.190 ( -0.291 -0.291 -0.291) 0.505 1.190 ( -0.291 -0.291 -0.291) 0.505 1.209 ( -0.466 -0.466 -0.466) 0.808 1.209 ( -0.466 -0.466 -0.466) 0.808 1.216 ( -0.185 -0.185 -0.185) 0.320 1.220 ( -0.131 -0.131 -0.131) 0.227 1.220 ( -0.131 -0.131 -0.131) 0.227 1.232 ( 0.368 0.368 0.368) 0.638 1.248 ( -0.197 -0.197 -0.197) 0.341 1.248 ( -0.197 -0.197 -0.197) 0.341 1.263 ( 0.036 0.036 0.036) 0.062 1.263 ( 0.036 0.036 0.036) 0.062 1.267 ( -0.450 -0.450 -0.450) 0.779 1.282 ( -0.393 -0.393 -0.393) 0.681 1.282 ( -0.393 -0.393 -0.393) 0.681 1.295 ( -1.057 -1.057 -1.057) 1.831 1.303 ( -0.975 -0.975 -0.975) 1.688 1.303 ( -0.975 -0.975 -0.975) 1.688 1.312 ( -0.994 -0.994 -0.994) 1.721 1.326 ( -1.117 -1.117 -1.117) 1.935 1.326 ( -1.117 -1.117 -1.117) 1.935 1.353 ( -0.175 -0.175 -0.175) 0.304 1.375 ( -1.541 -1.541 -1.541) 2.668 1.375 ( -1.541 -1.541 -1.541) 2.668 1.402 ( 1.159 1.159 1.159) 2.007 1.406 ( 1.380 1.380 1.380) 2.391 1.406 ( 1.380 1.380 1.380) 2.391 1.428 ( -0.381 -0.381 -0.381) 0.660 1.435 ( 0.557 0.557 0.557) 0.966 1.435 ( 0.557 0.557 0.557) 0.966 1.437 ( 0.270 0.270 0.270) 0.468 1.459 ( -1.024 -1.024 -1.024) 1.773 1.464 ( 0.557 0.557 0.557) 0.965 1.464 ( 0.557 0.557 0.557) 0.965 1.485 ( -0.091 -0.091 -0.091) 0.158 1.485 ( -0.091 -0.091 -0.091) 0.158 1.520 ( -0.470 -0.470 -0.470) 0.814 1.523 ( -0.272 -0.272 -0.272) 0.471 1.523 ( -0.272 -0.272 -0.272) 0.471 1.528 ( 0.708 0.708 0.708) 1.226 1.533 ( 0.446 0.446 0.446) 0.772 1.533 ( 0.446 0.446 0.446) 0.772 1.586 ( 1.260 1.260 1.260) 2.182 1.586 ( 1.260 1.260 1.260) 2.182 1.592 ( 1.224 1.224 1.224) 2.120 1.598 ( 0.858 0.858 0.858) 1.487 1.598 ( 0.858 0.858 0.858) 1.487 1.617 ( -0.584 -0.584 -0.584) 1.012 1.635 ( -0.574 -0.574 -0.574) 0.995 1.649 ( 0.297 0.297 0.297) 0.515 1.649 ( 0.297 0.297 0.297) 0.515 1.654 ( -0.747 -0.747 -0.747) 1.294 1.658 ( 0.190 0.190 0.190) 0.329 1.670 ( -0.038 -0.038 -0.038) 0.065 1.670 ( -0.038 -0.038 -0.038) 0.065 1.687 ( -0.396 -0.396 -0.396) 0.686 1.690 ( 0.064 0.064 0.064) 0.112 1.690 ( 0.064 0.064 0.064) 0.112 1.704 ( 0.273 0.273 0.273) 0.474 1.704 ( 0.273 0.273 0.273) 0.474 1.722 ( -0.708 -0.708 -0.708) 1.226 1.722 ( -0.708 -0.708 -0.708) 1.226 1.726 ( -0.559 -0.559 -0.559) 0.967 1.740 ( -0.317 -0.317 -0.317) 0.549 1.749 ( -1.058 -1.058 -1.058) 1.832 1.749 ( -1.058 -1.058 -1.058) 1.832 1.797 ( 0.268 0.268 0.268) 0.463 1.802 ( 0.088 0.088 0.088) 0.153 1.876 ( 0.406 0.406 0.406) 0.702 1.876 ( 0.406 0.406 0.406) 0.702 1.883 ( -0.244 -0.244 -0.244) 0.422 1.912 ( -0.572 -0.572 -0.572) 0.990 1.912 ( -0.572 -0.572 -0.572) 0.990 1.926 ( -0.539 -0.539 -0.539) 0.934 2.006 ( 1.015 1.015 1.015) 1.758 2.021 ( 0.563 0.563 0.563) 0.976 2.021 ( 0.563 0.563 0.563) 0.976 2.024 ( 0.996 0.996 0.996) 1.726 2.041 ( 0.251 0.251 0.251) 0.434 2.041 ( 0.251 0.251 0.251) 0.434 2.123 ( 1.078 1.078 1.078) 1.868 2.123 ( 1.078 1.078 1.078) 1.868 2.141 ( 0.031 0.031 0.031) 0.054 2.145 ( 0.387 0.387 0.387) 0.670 2.145 ( 0.387 0.387 0.387) 0.670 2.153 ( -0.126 -0.126 -0.126) 0.218 2.163 ( -0.149 -0.149 -0.149) 0.258 2.179 ( -0.438 -0.438 -0.438) 0.758 2.179 ( -0.438 -0.438 -0.438) 0.758 2.192 ( -0.497 -0.497 -0.497) 0.860 2.192 ( -0.497 -0.497 -0.497) 0.860 2.201 ( -0.579 -0.579 -0.579) 1.004 2.213 ( 0.414 0.414 0.414) 0.718 2.213 ( 0.414 0.414 0.414) 0.718 2.227 ( -0.192 -0.192 -0.192) 0.332 2.232 ( 0.187 0.187 0.187) 0.324 2.232 ( 0.187 0.187 0.187) 0.324 2.282 ( -2.335 -2.335 -2.335) 4.043 3.113 ( 0.173 0.173 0.173) 0.299 3.114 ( 0.167 0.167 0.167) 0.289 3.114 ( 0.167 0.167 0.167) 0.289 3.125 ( -0.118 -0.118 -0.118) 0.205 3.125 ( -0.118 -0.118 -0.118) 0.205 3.129 ( -0.231 -0.231 -0.231) 0.399 3.266 ( 0.076 0.076 0.076) 0.132 3.266 ( 0.076 0.076 0.076) 0.132 3.268 ( -0.038 -0.038 -0.038) 0.065 3.268 ( -0.038 -0.038 -0.038) 0.065 3.297 ( 0.108 0.108 0.108) 0.187 3.297 ( 0.108 0.108 0.108) 0.187 3.301 ( -0.006 -0.006 -0.006) 0.011 3.307 ( -0.145 -0.145 -0.145) 0.251 3.308 ( -0.144 -0.144 -0.144) 0.250 3.308 ( -0.144 -0.144 -0.144) 0.250 3.843 ( 0.521 0.521 0.521) 0.903 3.843 ( 0.521 0.521 0.521) 0.903 3.852 ( 0.341 0.341 0.341) 0.590 3.872 ( -0.194 -0.194 -0.194) 0.336 3.885 ( -0.591 -0.591 -0.591) 1.024 3.885 ( -0.591 -0.591 -0.591) 1.024 4.204 ( 0.037 0.037 0.037) 0.065 4.204 ( 0.037 0.037 0.037) 0.065 4.204 ( 0.034 0.034 0.034) 0.059 4.205 ( 0.023 0.023 0.023) 0.040 4.205 ( 0.023 0.023 0.023) 0.040 4.205 ( -0.013 -0.013 -0.013) 0.022 4.268 ( 0.249 0.249 0.249) 0.431 4.268 ( 0.249 0.249 0.249) 0.431 4.273 ( 0.350 0.350 0.350) 0.607 4.274 ( -0.033 -0.033 -0.033) 0.057 4.274 ( -0.033 -0.033 -0.033) 0.057 4.285 ( -0.171 -0.171 -0.171) 0.296 4.285 ( -0.171 -0.171 -0.171) 0.296 4.287 ( 0.113 0.113 0.113) 0.195 4.292 ( -0.199 -0.199 -0.199) 0.344 4.292 ( -0.199 -0.199 -0.199) 0.344 4.298 ( 0.066 0.066 0.066) 0.115 4.300 ( -0.101 -0.101 -0.101) 0.176 5.770 ( 0.101 0.101 0.101) 0.175 5.771 ( 0.039 0.039 0.039) 0.068 5.771 ( 0.039 0.039 0.039) 0.068 5.775 ( -0.039 -0.039 -0.039) 0.068 5.775 ( -0.039 -0.039 -0.039) 0.067 5.775 ( -0.039 -0.039 -0.039) 0.067 5.780 ( 0.004 0.004 0.004) 0.007 5.781 ( -0.017 -0.017 -0.017) 0.029 =================== 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 3/5184 10.0 2.438 2.438 2.438 0.000 0.000 0.000 3/5184 20.0 0.567 0.567 0.567 0.000 0.000 0.000 3/5184 30.0 0.307 0.307 0.307 0.000 0.000 0.000 3/5184 40.0 0.212 0.212 0.212 0.000 0.000 0.000 3/5184 50.0 0.163 0.163 0.163 0.000 0.000 0.000 3/5184 60.0 0.133 0.133 0.133 0.000 0.000 0.000 3/5184 70.0 0.113 0.113 0.113 0.000 0.000 0.000 3/5184 80.0 0.098 0.098 0.098 0.000 0.000 0.000 3/5184 90.0 0.087 0.087 0.087 0.000 0.000 0.000 3/5184 100.0 0.078 0.078 0.078 0.000 0.000 0.000 3/5184 110.0 0.070 0.070 0.070 0.000 0.000 0.000 3/5184 120.0 0.064 0.064 0.064 0.000 0.000 0.000 3/5184 130.0 0.059 0.059 0.059 0.000 0.000 0.000 3/5184 140.0 0.055 0.055 0.055 0.000 0.000 0.000 3/5184 150.0 0.051 0.051 0.051 0.000 0.000 0.000 3/5184 160.0 0.048 0.048 0.048 0.000 0.000 0.000 3/5184 170.0 0.045 0.045 0.045 0.000 0.000 0.000 3/5184 180.0 0.043 0.043 0.043 0.000 0.000 0.000 3/5184 190.0 0.040 0.040 0.040 0.000 0.000 0.000 3/5184 200.0 0.038 0.038 0.038 0.000 0.000 0.000 3/5184 210.0 0.037 0.037 0.037 0.000 0.000 0.000 3/5184 220.0 0.035 0.035 0.035 0.000 0.000 0.000 3/5184 230.0 0.033 0.033 0.033 0.000 0.000 0.000 3/5184 240.0 0.032 0.032 0.032 0.000 0.000 0.000 3/5184 250.0 0.031 0.031 0.031 0.000 0.000 0.000 3/5184 260.0 0.030 0.030 0.030 0.000 0.000 0.000 3/5184 270.0 0.028 0.028 0.028 0.000 0.000 0.000 3/5184 280.0 0.027 0.027 0.027 0.000 0.000 0.000 3/5184 290.0 0.026 0.026 0.026 0.000 0.000 0.000 3/5184 300.0 0.026 0.026 0.026 0.000 0.000 0.000 3/5184 310.0 0.025 0.025 0.025 0.000 0.000 0.000 3/5184 320.0 0.024 0.024 0.024 0.000 0.000 0.000 3/5184 330.0 0.023 0.023 0.023 0.000 0.000 0.000 3/5184 340.0 0.023 0.023 0.023 0.000 0.000 0.000 3/5184 350.0 0.022 0.022 0.022 0.000 0.000 0.000 3/5184 360.0 0.021 0.021 0.021 0.000 0.000 0.000 3/5184 370.0 0.021 0.021 0.021 0.000 0.000 0.000 3/5184 380.0 0.020 0.020 0.020 0.000 0.000 0.000 3/5184 390.0 0.020 0.020 0.020 0.000 0.000 0.000 3/5184 400.0 0.019 0.019 0.019 0.000 0.000 0.000 3/5184 410.0 0.019 0.019 0.019 0.000 0.000 0.000 3/5184 420.0 0.018 0.018 0.018 0.000 0.000 0.000 3/5184 430.0 0.018 0.018 0.018 0.000 0.000 0.000 3/5184 440.0 0.017 0.017 0.017 0.000 0.000 0.000 3/5184 450.0 0.017 0.017 0.017 0.000 0.000 0.000 3/5184 460.0 0.017 0.017 0.017 0.000 0.000 0.000 3/5184 470.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5184 480.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5184 490.0 0.016 0.016 0.016 0.000 0.000 0.000 3/5184 500.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5184 510.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5184 520.0 0.015 0.015 0.015 0.000 0.000 0.000 3/5184 530.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5184 540.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5184 550.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5184 560.0 0.014 0.014 0.014 0.000 0.000 0.000 3/5184 570.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5184 580.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5184 590.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5184 600.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5184 610.0 0.013 0.013 0.013 0.000 0.000 0.000 3/5184 620.0 0.012 0.012 0.012 0.000 0.000 0.000 3/5184 630.0 0.012 0.012 0.012 0.000 0.000 0.000 3/5184 640.0 0.012 0.012 0.012 0.000 0.000 0.000 3/5184 650.0 0.012 0.012 0.012 0.000 0.000 0.000 3/5184 660.0 0.012 0.012 0.012 0.000 0.000 0.000 3/5184 670.0 0.011 0.011 0.011 0.000 0.000 0.000 3/5184 680.0 0.011 0.011 0.011 0.000 0.000 0.000 3/5184 690.0 0.011 0.011 0.011 0.000 0.000 0.000 3/5184 700.0 0.011 0.011 0.011 0.000 0.000 0.000 3/5184 710.0 0.011 0.011 0.011 0.000 0.000 0.000 3/5184 720.0 0.011 0.011 0.011 0.000 0.000 0.000 3/5184 730.0 0.011 0.011 0.011 0.000 0.000 0.000 3/5184 740.0 0.010 0.010 0.010 0.000 0.000 0.000 3/5184 750.0 0.010 0.010 0.010 0.000 0.000 0.000 3/5184 760.0 0.010 0.010 0.010 0.000 0.000 0.000 3/5184 770.0 0.010 0.010 0.010 0.000 0.000 0.000 3/5184 780.0 0.010 0.010 0.010 0.000 0.000 0.000 3/5184 790.0 0.010 0.010 0.010 0.000 0.000 0.000 3/5184 800.0 0.010 0.010 0.010 0.000 0.000 0.000 3/5184 810.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 820.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 830.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 840.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 850.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 860.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 870.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 880.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 890.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 900.0 0.009 0.009 0.009 0.000 0.000 0.000 3/5184 910.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 920.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 930.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 940.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 950.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 960.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 970.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 980.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 990.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 1000.0 0.008 0.008 0.008 0.000 0.000 0.000 3/5184 Thermal conductivity related properties were written into "kappa-m333.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:14:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|