----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:13:19]------------------------- 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 13.267246919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.267246919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267246919999998 Atomic positions (fractional): *1 K 0.91096582491749 0.64881798981362 0.86800282293466 39.098 *2 K 0.35042668480628 0.35042668480628 0.64957331519372 39.098 3 K 0.35118201018638 0.86800282293466 0.08903417508251 39.098 4 K 0.36800282293466 0.85118201018638 0.58903417508251 39.098 5 K 0.35118201018638 0.13199717706534 0.91096582491749 39.098 6 K 0.85118201018638 0.58903417508251 0.36800282293466 39.098 7 K 0.41096582491749 0.36800282293466 0.14881798981362 39.098 8 K 0.35042668480628 0.64957331519372 0.35042668480628 39.098 9 K 0.14957331519372 0.85042668480628 0.85042668480628 39.098 10 K 0.64957331519372 0.35042668480628 0.35042668480628 39.098 11 K 0.14957331519372 0.14957331519372 0.14957331519372 39.098 12 K 0.58903417508251 0.36800282293466 0.85118201018638 39.098 13 K 0.85042668480628 0.14957331519372 0.85042668480628 39.098 14 K 0.86800282293466 0.08903417508251 0.35118201018638 39.098 15 K 0.63199717706534 0.14881798981362 0.58903417508251 39.098 16 K 0.13199717706534 0.08903417508251 0.64881798981362 39.098 17 K 0.08903417508251 0.35118201018638 0.86800282293466 39.098 18 K 0.64881798981362 0.86800282293466 0.91096582491749 39.098 19 K 0.14881798981362 0.41096582491749 0.36800282293466 39.098 20 K 0.64881798981362 0.13199717706534 0.08903417508251 39.098 21 K 0.13199717706534 0.91096582491749 0.35118201018638 39.098 22 K 0.63199717706534 0.85118201018638 0.41096582491749 39.098 23 K 0.85118201018638 0.41096582491749 0.63199717706534 39.098 24 K 0.08903417508251 0.64881798981362 0.13199717706534 39.098 25 K 0.14881798981362 0.58903417508251 0.63199717706534 39.098 26 K 0.36800282293466 0.14881798981362 0.41096582491749 39.098 27 K 0.58903417508251 0.63199717706534 0.14881798981362 39.098 28 K 0.64957331519372 0.64957331519372 0.64957331519372 39.098 29 K 0.85042668480628 0.85042668480628 0.14957331519372 39.098 30 K 0.41096582491749 0.63199717706534 0.85118201018638 39.098 31 K 0.86800282293466 0.91096582491749 0.64881798981362 39.098 32 K 0.91096582491749 0.35118201018638 0.13199717706534 39.098 *33 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 *34 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 35 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 36 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 37 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 38 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 39 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 40 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 *41 Se 0.38626244971672 0.09794773459239 0.65313392315663 78.960 42 Se 0.59794773459239 0.88626244971672 0.15313392315663 78.960 43 Se 0.34686607684337 0.61373755028328 0.09794773459239 78.960 44 Se 0.90205226540761 0.65313392315663 0.61373755028328 78.960 45 Se 0.11373755028328 0.84686607684337 0.59794773459239 78.960 46 Se 0.11373755028328 0.15313392315663 0.40205226540761 78.960 *47 Se 0.10281913720369 0.89718086279631 0.10281913720369 78.960 48 Se 0.88626244971672 0.15313392315663 0.59794773459239 78.960 49 Se 0.34686607684337 0.38626244971672 0.90205226540761 78.960 50 Se 0.65313392315663 0.38626244971672 0.09794773459239 78.960 51 Se 0.89718086279631 0.89718086279631 0.89718086279631 78.960 52 Se 0.40205226540761 0.88626244971672 0.84686607684337 78.960 53 Se 0.40205226540761 0.11373755028328 0.15313392315663 78.960 54 Se 0.60281913720369 0.60281913720369 0.39718086279630 78.960 55 Se 0.15313392315663 0.59794773459239 0.88626244971672 78.960 56 Se 0.10281913720369 0.10281913720369 0.89718086279631 78.960 57 Se 0.65313392315663 0.61373755028328 0.90205226540761 78.960 58 Se 0.09794773459239 0.65313392315663 0.38626244971672 78.960 59 Se 0.84686607684337 0.59794773459239 0.11373755028328 78.960 60 Se 0.39718086279630 0.60281913720369 0.60281913720369 78.960 61 Se 0.84686607684337 0.40205226540761 0.88626244971672 78.960 62 Se 0.39718086279630 0.39718086279630 0.39718086279630 78.960 63 Se 0.38626244971672 0.90205226540761 0.34686607684337 78.960 64 Se 0.09794773459239 0.34686607684337 0.61373755028328 78.960 65 Se 0.60281913720369 0.39718086279630 0.60281913720369 78.960 66 Se 0.88626244971672 0.84686607684337 0.40205226540761 78.960 67 Se 0.61373755028328 0.09794773459239 0.34686607684337 78.960 68 Se 0.15313392315663 0.40205226540761 0.11373755028328 78.960 69 Se 0.59794773459239 0.11373755028328 0.84686607684337 78.960 70 Se 0.89718086279631 0.10281913720369 0.10281913720369 78.960 71 Se 0.61373755028328 0.90205226540761 0.65313392315663 78.960 72 Se 0.90205226540761 0.34686607684337 0.38626244971672 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.267246919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.267246919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267246919999998 Atomic positions (fractional): *1 K 0.91096582491749 0.64881798981362 0.86800282293466 39.098 > 1 *2 K 0.35042668480628 0.35042668480628 0.64957331519372 39.098 > 2 3 K 0.35118201018638 0.86800282293466 0.08903417508251 39.098 > 3 4 K 0.36800282293466 0.85118201018638 0.58903417508251 39.098 > 4 5 K 0.35118201018638 0.13199717706534 0.91096582491749 39.098 > 5 6 K 0.85118201018638 0.58903417508251 0.36800282293466 39.098 > 6 7 K 0.41096582491749 0.36800282293466 0.14881798981362 39.098 > 7 8 K 0.35042668480628 0.64957331519372 0.35042668480628 39.098 > 8 9 K 0.14957331519372 0.85042668480628 0.85042668480628 39.098 > 9 10 K 0.64957331519372 0.35042668480628 0.35042668480628 39.098 > 10 11 K 0.14957331519372 0.14957331519372 0.14957331519372 39.098 > 11 12 K 0.58903417508251 0.36800282293466 0.85118201018638 39.098 > 12 13 K 0.85042668480628 0.14957331519372 0.85042668480628 39.098 > 13 14 K 0.86800282293466 0.08903417508251 0.35118201018638 39.098 > 14 15 K 0.63199717706534 0.14881798981362 0.58903417508251 39.098 > 15 16 K 0.13199717706534 0.08903417508251 0.64881798981362 39.098 > 16 17 K 0.08903417508251 0.35118201018638 0.86800282293466 39.098 > 17 18 K 0.64881798981362 0.86800282293466 0.91096582491749 39.098 > 18 19 K 0.14881798981362 0.41096582491749 0.36800282293466 39.098 > 19 20 K 0.64881798981362 0.13199717706534 0.08903417508251 39.098 > 20 21 K 0.13199717706534 0.91096582491749 0.35118201018638 39.098 > 21 22 K 0.63199717706534 0.85118201018638 0.41096582491749 39.098 > 22 23 K 0.85118201018638 0.41096582491749 0.63199717706534 39.098 > 23 24 K 0.08903417508251 0.64881798981362 0.13199717706534 39.098 > 24 25 K 0.14881798981362 0.58903417508251 0.63199717706534 39.098 > 25 26 K 0.36800282293466 0.14881798981362 0.41096582491749 39.098 > 26 27 K 0.58903417508251 0.63199717706534 0.14881798981362 39.098 > 27 28 K 0.64957331519372 0.64957331519372 0.64957331519372 39.098 > 28 29 K 0.85042668480628 0.85042668480628 0.14957331519372 39.098 > 29 30 K 0.41096582491749 0.63199717706534 0.85118201018638 39.098 > 30 31 K 0.86800282293466 0.91096582491749 0.64881798981362 39.098 > 31 32 K 0.91096582491749 0.35118201018638 0.13199717706534 39.098 > 32 *33 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 33 *34 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 35 36 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 37 38 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 38 39 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 39 40 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 40 *41 Se 0.38626244971672 0.09794773459239 0.65313392315663 78.960 > 41 42 Se 0.59794773459239 0.88626244971672 0.15313392315663 78.960 > 42 43 Se 0.34686607684337 0.61373755028328 0.09794773459239 78.960 > 43 44 Se 0.90205226540761 0.65313392315663 0.61373755028328 78.960 > 44 45 Se 0.11373755028328 0.84686607684337 0.59794773459239 78.960 > 45 46 Se 0.11373755028328 0.15313392315663 0.40205226540761 78.960 > 46 *47 Se 0.10281913720369 0.89718086279631 0.10281913720369 78.960 > 47 48 Se 0.88626244971672 0.15313392315663 0.59794773459239 78.960 > 48 49 Se 0.34686607684337 0.38626244971672 0.90205226540761 78.960 > 49 50 Se 0.65313392315663 0.38626244971672 0.09794773459239 78.960 > 50 51 Se 0.89718086279631 0.89718086279631 0.89718086279631 78.960 > 51 52 Se 0.40205226540761 0.88626244971672 0.84686607684337 78.960 > 52 53 Se 0.40205226540761 0.11373755028328 0.15313392315663 78.960 > 53 54 Se 0.60281913720369 0.60281913720369 0.39718086279630 78.960 > 54 55 Se 0.15313392315663 0.59794773459239 0.88626244971672 78.960 > 55 56 Se 0.10281913720369 0.10281913720369 0.89718086279631 78.960 > 56 57 Se 0.65313392315663 0.61373755028328 0.90205226540761 78.960 > 57 58 Se 0.09794773459239 0.65313392315663 0.38626244971672 78.960 > 58 59 Se 0.84686607684337 0.59794773459239 0.11373755028328 78.960 > 59 60 Se 0.39718086279630 0.60281913720369 0.60281913720369 78.960 > 60 61 Se 0.84686607684337 0.40205226540761 0.88626244971672 78.960 > 61 62 Se 0.39718086279630 0.39718086279630 0.39718086279630 78.960 > 62 63 Se 0.38626244971672 0.90205226540761 0.34686607684337 78.960 > 63 64 Se 0.09794773459239 0.34686607684337 0.61373755028328 78.960 > 64 65 Se 0.60281913720369 0.39718086279630 0.60281913720369 78.960 > 65 66 Se 0.88626244971672 0.84686607684337 0.40205226540761 78.960 > 66 67 Se 0.61373755028328 0.09794773459239 0.34686607684337 78.960 > 67 68 Se 0.15313392315663 0.40205226540761 0.11373755028328 78.960 > 68 69 Se 0.59794773459239 0.11373755028328 0.84686607684337 78.960 > 69 70 Se 0.89718086279631 0.10281913720369 0.10281913720369 78.960 > 70 71 Se 0.61373755028328 0.90205226540761 0.65313392315663 78.960 > 71 72 Se 0.90205226540761 0.34686607684337 0.38626244971672 78.960 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.267246919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.267246919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267246919999998 Atomic positions (fractional): *1 K 0.91096582491749 0.64881798981362 0.86800282293466 39.098 > 1 *2 K 0.35042668480628 0.35042668480628 0.64957331519372 39.098 > 2 3 K 0.35118201018638 0.86800282293466 0.08903417508251 39.098 > 3 4 K 0.36800282293466 0.85118201018638 0.58903417508251 39.098 > 4 5 K 0.35118201018638 0.13199717706534 0.91096582491749 39.098 > 5 6 K 0.85118201018638 0.58903417508251 0.36800282293466 39.098 > 6 7 K 0.41096582491749 0.36800282293466 0.14881798981362 39.098 > 7 8 K 0.35042668480628 0.64957331519372 0.35042668480628 39.098 > 8 9 K 0.14957331519372 0.85042668480628 0.85042668480628 39.098 > 9 10 K 0.64957331519372 0.35042668480628 0.35042668480628 39.098 > 10 11 K 0.14957331519372 0.14957331519372 0.14957331519372 39.098 > 11 12 K 0.58903417508251 0.36800282293466 0.85118201018638 39.098 > 12 13 K 0.85042668480628 0.14957331519372 0.85042668480628 39.098 > 13 14 K 0.86800282293466 0.08903417508251 0.35118201018638 39.098 > 14 15 K 0.63199717706534 0.14881798981362 0.58903417508251 39.098 > 15 16 K 0.13199717706534 0.08903417508251 0.64881798981362 39.098 > 16 17 K 0.08903417508251 0.35118201018638 0.86800282293466 39.098 > 17 18 K 0.64881798981362 0.86800282293466 0.91096582491749 39.098 > 18 19 K 0.14881798981362 0.41096582491749 0.36800282293466 39.098 > 19 20 K 0.64881798981362 0.13199717706534 0.08903417508251 39.098 > 20 21 K 0.13199717706534 0.91096582491749 0.35118201018638 39.098 > 21 22 K 0.63199717706534 0.85118201018638 0.41096582491749 39.098 > 22 23 K 0.85118201018638 0.41096582491749 0.63199717706534 39.098 > 23 24 K 0.08903417508251 0.64881798981362 0.13199717706534 39.098 > 24 25 K 0.14881798981362 0.58903417508251 0.63199717706534 39.098 > 25 26 K 0.36800282293466 0.14881798981362 0.41096582491749 39.098 > 26 27 K 0.58903417508251 0.63199717706534 0.14881798981362 39.098 > 27 28 K 0.64957331519372 0.64957331519372 0.64957331519372 39.098 > 28 29 K 0.85042668480628 0.85042668480628 0.14957331519372 39.098 > 29 30 K 0.41096582491749 0.63199717706534 0.85118201018638 39.098 > 30 31 K 0.86800282293466 0.91096582491749 0.64881798981362 39.098 > 31 32 K 0.91096582491749 0.35118201018638 0.13199717706534 39.098 > 32 *33 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 33 *34 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 35 36 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 37 38 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 38 39 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 39 40 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 40 *41 Se 0.38626244971672 0.09794773459239 0.65313392315663 78.960 > 41 42 Se 0.59794773459239 0.88626244971672 0.15313392315663 78.960 > 42 43 Se 0.34686607684337 0.61373755028328 0.09794773459239 78.960 > 43 44 Se 0.90205226540761 0.65313392315663 0.61373755028328 78.960 > 44 45 Se 0.11373755028328 0.84686607684337 0.59794773459239 78.960 > 45 46 Se 0.11373755028328 0.15313392315663 0.40205226540761 78.960 > 46 *47 Se 0.10281913720369 0.89718086279631 0.10281913720369 78.960 > 47 48 Se 0.88626244971672 0.15313392315663 0.59794773459239 78.960 > 48 49 Se 0.34686607684337 0.38626244971672 0.90205226540761 78.960 > 49 50 Se 0.65313392315663 0.38626244971672 0.09794773459239 78.960 > 50 51 Se 0.89718086279631 0.89718086279631 0.89718086279631 78.960 > 51 52 Se 0.40205226540761 0.88626244971672 0.84686607684337 78.960 > 52 53 Se 0.40205226540761 0.11373755028328 0.15313392315663 78.960 > 53 54 Se 0.60281913720369 0.60281913720369 0.39718086279630 78.960 > 54 55 Se 0.15313392315663 0.59794773459239 0.88626244971672 78.960 > 55 56 Se 0.10281913720369 0.10281913720369 0.89718086279631 78.960 > 56 57 Se 0.65313392315663 0.61373755028328 0.90205226540761 78.960 > 57 58 Se 0.09794773459239 0.65313392315663 0.38626244971672 78.960 > 58 59 Se 0.84686607684337 0.59794773459239 0.11373755028328 78.960 > 59 60 Se 0.39718086279630 0.60281913720369 0.60281913720369 78.960 > 60 61 Se 0.84686607684337 0.40205226540761 0.88626244971672 78.960 > 61 62 Se 0.39718086279630 0.39718086279630 0.39718086279630 78.960 > 62 63 Se 0.38626244971672 0.90205226540761 0.34686607684337 78.960 > 63 64 Se 0.09794773459239 0.34686607684337 0.61373755028328 78.960 > 64 65 Se 0.60281913720369 0.39718086279630 0.60281913720369 78.960 > 65 66 Se 0.88626244971672 0.84686607684337 0.40205226540761 78.960 > 66 67 Se 0.61373755028328 0.09794773459239 0.34686607684337 78.960 > 67 68 Se 0.15313392315663 0.40205226540761 0.11373755028328 78.960 > 68 69 Se 0.59794773459239 0.11373755028328 0.84686607684337 78.960 > 69 70 Se 0.89718086279631 0.10281913720369 0.10281913720369 78.960 > 70 71 Se 0.61373755028328 0.90205226540761 0.65313392315663 78.960 > 71 72 Se 0.90205226540761 0.34686607684337 0.38626244971672 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0078634 0.0000000 0.0000000 0.0000000 4.0078634 0.0000000 0.0000000 0.0000000 4.0078634 -------------------------- Born effective charges -------------------------- 1 K 1.1349160 0.1927779 -0.2073284 -0.0002862 1.1705357 -0.1901254 -0.0423962 -0.0403054 1.1333399 2 K 1.1703734 0.0246857 -0.1909927 0.1909927 1.1703734 -0.0246857 -0.0246857 -0.1909927 1.1703734 3 K 1.1705357 0.1901254 -0.0002862 0.0403054 1.1333399 0.0423962 0.1927779 0.2073284 1.1349160 4 K 1.1333399 0.0403054 0.0423962 0.1901254 1.1705357 -0.0002862 0.2073284 0.1927779 1.1349160 5 K 1.1705357 -0.1901254 0.0002862 -0.0403054 1.1333399 0.0423962 -0.1927779 0.2073284 1.1349160 6 K 1.1705357 -0.0002862 0.1901254 0.1927779 1.1349160 0.2073284 0.0403054 0.0423962 1.1333399 7 K 1.1349160 -0.2073284 0.1927779 -0.0423962 1.1333399 -0.0403054 -0.0002862 -0.1901254 1.1705357 8 K 1.1703734 -0.0246857 0.1909927 -0.1909927 1.1703734 -0.0246857 0.0246857 -0.1909927 1.1703734 9 K 1.1703734 -0.1909927 -0.0246857 -0.0246857 1.1703734 0.1909927 -0.1909927 0.0246857 1.1703734 10 K 1.1703734 -0.0246857 -0.1909927 -0.1909927 1.1703734 0.0246857 -0.0246857 0.1909927 1.1703734 11 K 1.1703734 0.1909927 0.0246857 0.0246857 1.1703734 0.1909927 0.1909927 0.0246857 1.1703734 12 K 1.1349160 0.2073284 0.1927779 0.0423962 1.1333399 0.0403054 -0.0002862 0.1901254 1.1705357 13 K 1.1703734 -0.1909927 0.0246857 -0.0246857 1.1703734 -0.1909927 0.1909927 -0.0246857 1.1703734 14 K 1.1333399 0.0423962 0.0403054 0.2073284 1.1349160 0.1927779 0.1901254 -0.0002862 1.1705357 15 K 1.1333399 0.0403054 -0.0423962 0.1901254 1.1705357 0.0002862 -0.2073284 -0.1927779 1.1349160 16 K 1.1333399 -0.0423962 0.0403054 -0.2073284 1.1349160 -0.1927779 0.1901254 0.0002862 1.1705357 17 K 1.1349160 0.1927779 0.2073284 -0.0002862 1.1705357 0.1901254 0.0423962 0.0403054 1.1333399 18 K 1.1705357 -0.1901254 -0.0002862 -0.0403054 1.1333399 -0.0423962 0.1927779 -0.2073284 1.1349160 19 K 1.1705357 -0.0002862 -0.1901254 0.1927779 1.1349160 -0.2073284 -0.0403054 -0.0423962 1.1333399 20 K 1.1705357 0.1901254 0.0002862 0.0403054 1.1333399 -0.0423962 -0.1927779 -0.2073284 1.1349160 21 K 1.1333399 0.0423962 -0.0403054 0.2073284 1.1349160 -0.1927779 -0.1901254 0.0002862 1.1705357 22 K 1.1333399 -0.0403054 0.0423962 -0.1901254 1.1705357 0.0002862 0.2073284 -0.1927779 1.1349160 23 K 1.1705357 0.0002862 -0.1901254 -0.1927779 1.1349160 0.2073284 -0.0403054 0.0423962 1.1333399 24 K 1.1349160 -0.1927779 -0.2073284 0.0002862 1.1705357 0.1901254 -0.0423962 0.0403054 1.1333399 25 K 1.1705357 0.0002862 0.1901254 -0.1927779 1.1349160 -0.2073284 0.0403054 -0.0423962 1.1333399 26 K 1.1333399 -0.0403054 -0.0423962 -0.1901254 1.1705357 -0.0002862 -0.2073284 0.1927779 1.1349160 27 K 1.1349160 -0.2073284 -0.1927779 -0.0423962 1.1333399 0.0403054 0.0002862 0.1901254 1.1705357 28 K 1.1703734 0.0246857 0.1909927 0.1909927 1.1703734 0.0246857 0.0246857 0.1909927 1.1703734 29 K 1.1703734 0.1909927 -0.0246857 0.0246857 1.1703734 -0.1909927 -0.1909927 -0.0246857 1.1703734 30 K 1.1349160 0.2073284 -0.1927779 0.0423962 1.1333399 -0.0403054 0.0002862 -0.1901254 1.1705357 31 K 1.1333399 -0.0423962 -0.0403054 -0.2073284 1.1349160 0.1927779 -0.1901254 -0.0002862 1.1705357 32 K 1.1349160 -0.1927779 0.2073284 0.0002862 1.1705357 -0.1901254 0.0423962 -0.0403054 1.1333399 33 Ge 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 34 Ge 2.4358541 -0.0911378 0.0000000 0.0911378 2.4358541 0.0000000 0.0000000 0.0000000 2.1353692 35 Ge 2.4358541 0.0911378 0.0000000 -0.0911378 2.4358541 0.0000000 0.0000000 0.0000000 2.1353692 36 Ge 2.4358541 0.0000000 0.0911378 0.0000000 2.1353692 0.0000000 -0.0911378 0.0000000 2.4358541 37 Ge 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 38 Ge 2.1353692 0.0000000 0.0000000 0.0000000 2.4358541 0.0911378 0.0000000 -0.0911378 2.4358541 39 Ge 2.4358541 0.0000000 -0.0911378 0.0000000 2.1353692 0.0000000 0.0911378 0.0000000 2.4358541 40 Ge 2.1353692 0.0000000 0.0000000 0.0000000 2.4358541 -0.0911378 0.0000000 0.0911378 2.4358541 41 Se -1.8239373 0.5432496 -0.4212487 0.4252734 -1.7161085 0.4148196 -0.4186231 0.3969827 -1.6936463 42 Se -1.7161085 0.4252734 0.4148196 0.5432496 -1.8239373 -0.4212487 0.3969827 -0.4186231 -1.6936463 43 Se -1.6936463 -0.4186231 -0.3969827 -0.4212487 -1.8239373 -0.5432496 -0.4148196 -0.4252734 -1.7161085 44 Se -1.7161085 -0.4148196 0.4252734 -0.3969827 -1.6936463 0.4186231 0.5432496 0.4212487 -1.8239373 45 Se -1.8239373 -0.4212487 -0.5432496 -0.4186231 -1.6936463 -0.3969827 -0.4252734 -0.4148196 -1.7161085 46 Se -1.8239373 0.4212487 0.5432496 0.4186231 -1.6936463 -0.3969827 0.4252734 -0.4148196 -1.7161085 47 Se -1.6878285 0.4146063 -0.3992344 0.3992344 -1.6878285 0.4146063 -0.4146063 0.3992344 -1.6878285 48 Se -1.8239373 -0.4212487 0.5432496 -0.4186231 -1.6936463 0.3969827 0.4252734 0.4148196 -1.7161085 49 Se -1.6936463 0.4186231 0.3969827 0.4212487 -1.8239373 -0.5432496 0.4148196 -0.4252734 -1.7161085 50 Se -1.6936463 -0.4186231 0.3969827 -0.4212487 -1.8239373 0.5432496 0.4148196 0.4252734 -1.7161085 51 Se -1.6878285 -0.4146063 -0.3992344 -0.3992344 -1.6878285 -0.4146063 -0.4146063 -0.3992344 -1.6878285 52 Se -1.7161085 -0.4252734 0.4148196 -0.5432496 -1.8239373 0.4212487 0.3969827 0.4186231 -1.6936463 53 Se -1.7161085 0.4252734 -0.4148196 0.5432496 -1.8239373 0.4212487 -0.3969827 0.4186231 -1.6936463 54 Se -1.6878285 -0.3992344 0.4146063 -0.4146063 -1.6878285 0.3992344 0.3992344 0.4146063 -1.6878285 55 Se -1.6936463 0.3969827 -0.4186231 0.4148196 -1.7161085 0.4252734 -0.4212487 0.5432496 -1.8239373 56 Se -1.6878285 -0.4146063 0.3992344 -0.3992344 -1.6878285 0.4146063 0.4146063 0.3992344 -1.6878285 57 Se -1.6936463 0.4186231 -0.3969827 0.4212487 -1.8239373 0.5432496 -0.4148196 0.4252734 -1.7161085 58 Se -1.7161085 0.4148196 0.4252734 0.3969827 -1.6936463 -0.4186231 0.5432496 -0.4212487 -1.8239373 59 Se -1.6936463 -0.3969827 -0.4186231 -0.4148196 -1.7161085 -0.4252734 -0.4212487 -0.5432496 -1.8239373 60 Se -1.6878285 0.3992344 0.4146063 0.4146063 -1.6878285 -0.3992344 0.3992344 -0.4146063 -1.6878285 61 Se -1.6936463 0.3969827 0.4186231 0.4148196 -1.7161085 -0.4252734 0.4212487 -0.5432496 -1.8239373 62 Se -1.6878285 -0.3992344 -0.4146063 -0.4146063 -1.6878285 -0.3992344 -0.3992344 -0.4146063 -1.6878285 63 Se -1.8239373 -0.5432496 0.4212487 -0.4252734 -1.7161085 0.4148196 0.4186231 0.3969827 -1.6936463 64 Se -1.7161085 -0.4148196 -0.4252734 -0.3969827 -1.6936463 -0.4186231 -0.5432496 -0.4212487 -1.8239373 65 Se -1.6878285 0.3992344 -0.4146063 0.4146063 -1.6878285 0.3992344 -0.3992344 0.4146063 -1.6878285 66 Se -1.8239373 0.4212487 -0.5432496 0.4186231 -1.6936463 0.3969827 -0.4252734 0.4148196 -1.7161085 67 Se -1.8239373 -0.5432496 -0.4212487 -0.4252734 -1.7161085 -0.4148196 -0.4186231 -0.3969827 -1.6936463 68 Se -1.6936463 -0.3969827 0.4186231 -0.4148196 -1.7161085 0.4252734 0.4212487 0.5432496 -1.8239373 69 Se -1.7161085 -0.4252734 -0.4148196 -0.5432496 -1.8239373 -0.4212487 -0.3969827 -0.4186231 -1.6936463 70 Se -1.6878285 0.4146063 0.3992344 0.3992344 -1.6878285 -0.4146063 0.4146063 -0.3992344 -1.6878285 71 Se -1.8239373 0.5432496 0.4212487 0.4252734 -1.7161085 -0.4148196 0.4186231 -0.3969827 -1.6936463 72 Se -1.7161085 0.4148196 -0.4252734 0.3969827 -1.6936463 0.4186231 -0.5432496 0.4212487 -1.8239373 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 154 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 9), data: (663, 26) @ (26, 9) |-- (163, 154), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.733 Solver_block: 200 / 400 - Time: 0.719 Solver_block: 300 / 400 - Time: 0.718 Solver_block: 400 / 400 - Time: 0.718 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.907 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 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: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 154 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 9), data: (663, 26) @ (26, 9) |-- (163, 154), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:13:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:13:34]------------------------- 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 13.267246919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.267246919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267246919999998 Atomic positions (fractional): 1 K 0.91096582491749 0.64881798981362 0.86800282293466 39.098 2 K 0.35042668480628 0.35042668480628 0.64957331519372 39.098 3 K 0.35118201018638 0.86800282293466 0.08903417508251 39.098 4 K 0.36800282293466 0.85118201018638 0.58903417508251 39.098 5 K 0.35118201018638 0.13199717706534 0.91096582491749 39.098 6 K 0.85118201018638 0.58903417508251 0.36800282293466 39.098 7 K 0.41096582491749 0.36800282293466 0.14881798981362 39.098 8 K 0.35042668480628 0.64957331519372 0.35042668480628 39.098 9 K 0.14957331519372 0.85042668480628 0.85042668480628 39.098 10 K 0.64957331519372 0.35042668480628 0.35042668480628 39.098 11 K 0.14957331519372 0.14957331519372 0.14957331519372 39.098 12 K 0.58903417508251 0.36800282293466 0.85118201018638 39.098 13 K 0.85042668480628 0.14957331519372 0.85042668480628 39.098 14 K 0.86800282293466 0.08903417508251 0.35118201018638 39.098 15 K 0.63199717706534 0.14881798981362 0.58903417508251 39.098 16 K 0.13199717706534 0.08903417508251 0.64881798981362 39.098 17 K 0.08903417508251 0.35118201018638 0.86800282293466 39.098 18 K 0.64881798981362 0.86800282293466 0.91096582491749 39.098 19 K 0.14881798981362 0.41096582491749 0.36800282293466 39.098 20 K 0.64881798981362 0.13199717706534 0.08903417508251 39.098 21 K 0.13199717706534 0.91096582491749 0.35118201018638 39.098 22 K 0.63199717706534 0.85118201018638 0.41096582491749 39.098 23 K 0.85118201018638 0.41096582491749 0.63199717706534 39.098 24 K 0.08903417508251 0.64881798981362 0.13199717706534 39.098 25 K 0.14881798981362 0.58903417508251 0.63199717706534 39.098 26 K 0.36800282293466 0.14881798981362 0.41096582491749 39.098 27 K 0.58903417508251 0.63199717706534 0.14881798981362 39.098 28 K 0.64957331519372 0.64957331519372 0.64957331519372 39.098 29 K 0.85042668480628 0.85042668480628 0.14957331519372 39.098 30 K 0.41096582491749 0.63199717706534 0.85118201018638 39.098 31 K 0.86800282293466 0.91096582491749 0.64881798981362 39.098 32 K 0.91096582491749 0.35118201018638 0.13199717706534 39.098 33 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 34 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 35 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 36 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 37 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 38 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 39 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 40 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 41 Se 0.38626244971672 0.09794773459239 0.65313392315663 78.960 42 Se 0.59794773459239 0.88626244971672 0.15313392315663 78.960 43 Se 0.34686607684337 0.61373755028328 0.09794773459239 78.960 44 Se 0.90205226540761 0.65313392315663 0.61373755028328 78.960 45 Se 0.11373755028328 0.84686607684337 0.59794773459239 78.960 46 Se 0.11373755028328 0.15313392315663 0.40205226540761 78.960 47 Se 0.10281913720369 0.89718086279631 0.10281913720369 78.960 48 Se 0.88626244971672 0.15313392315663 0.59794773459239 78.960 49 Se 0.34686607684337 0.38626244971672 0.90205226540761 78.960 50 Se 0.65313392315663 0.38626244971672 0.09794773459239 78.960 51 Se 0.89718086279631 0.89718086279631 0.89718086279631 78.960 52 Se 0.40205226540761 0.88626244971672 0.84686607684337 78.960 53 Se 0.40205226540761 0.11373755028328 0.15313392315663 78.960 54 Se 0.60281913720369 0.60281913720369 0.39718086279630 78.960 55 Se 0.15313392315663 0.59794773459239 0.88626244971672 78.960 56 Se 0.10281913720369 0.10281913720369 0.89718086279631 78.960 57 Se 0.65313392315663 0.61373755028328 0.90205226540761 78.960 58 Se 0.09794773459239 0.65313392315663 0.38626244971672 78.960 59 Se 0.84686607684337 0.59794773459239 0.11373755028328 78.960 60 Se 0.39718086279630 0.60281913720369 0.60281913720369 78.960 61 Se 0.84686607684337 0.40205226540761 0.88626244971672 78.960 62 Se 0.39718086279630 0.39718086279630 0.39718086279630 78.960 63 Se 0.38626244971672 0.90205226540761 0.34686607684337 78.960 64 Se 0.09794773459239 0.34686607684337 0.61373755028328 78.960 65 Se 0.60281913720369 0.39718086279630 0.60281913720369 78.960 66 Se 0.88626244971672 0.84686607684337 0.40205226540761 78.960 67 Se 0.61373755028328 0.09794773459239 0.34686607684337 78.960 68 Se 0.15313392315663 0.40205226540761 0.11373755028328 78.960 69 Se 0.59794773459239 0.11373755028328 0.84686607684337 78.960 70 Se 0.89718086279631 0.10281913720369 0.10281913720369 78.960 71 Se 0.61373755028328 0.90205226540761 0.65313392315663 78.960 72 Se 0.90205226540761 0.34686607684337 0.38626244971672 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.267246919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.267246919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267246919999998 Atomic positions (fractional): 1 K 0.91096582491749 0.64881798981362 0.86800282293466 39.098 > 1 2 K 0.35042668480628 0.35042668480628 0.64957331519372 39.098 > 2 3 K 0.35118201018638 0.86800282293466 0.08903417508251 39.098 > 3 4 K 0.36800282293466 0.85118201018638 0.58903417508251 39.098 > 4 5 K 0.35118201018638 0.13199717706534 0.91096582491749 39.098 > 5 6 K 0.85118201018638 0.58903417508251 0.36800282293466 39.098 > 6 7 K 0.41096582491749 0.36800282293466 0.14881798981362 39.098 > 7 8 K 0.35042668480628 0.64957331519372 0.35042668480628 39.098 > 8 9 K 0.14957331519372 0.85042668480628 0.85042668480628 39.098 > 9 10 K 0.64957331519372 0.35042668480628 0.35042668480628 39.098 > 10 11 K 0.14957331519372 0.14957331519372 0.14957331519372 39.098 > 11 12 K 0.58903417508251 0.36800282293466 0.85118201018638 39.098 > 12 13 K 0.85042668480628 0.14957331519372 0.85042668480628 39.098 > 13 14 K 0.86800282293466 0.08903417508251 0.35118201018638 39.098 > 14 15 K 0.63199717706534 0.14881798981362 0.58903417508251 39.098 > 15 16 K 0.13199717706534 0.08903417508251 0.64881798981362 39.098 > 16 17 K 0.08903417508251 0.35118201018638 0.86800282293466 39.098 > 17 18 K 0.64881798981362 0.86800282293466 0.91096582491749 39.098 > 18 19 K 0.14881798981362 0.41096582491749 0.36800282293466 39.098 > 19 20 K 0.64881798981362 0.13199717706534 0.08903417508251 39.098 > 20 21 K 0.13199717706534 0.91096582491749 0.35118201018638 39.098 > 21 22 K 0.63199717706534 0.85118201018638 0.41096582491749 39.098 > 22 23 K 0.85118201018638 0.41096582491749 0.63199717706534 39.098 > 23 24 K 0.08903417508251 0.64881798981362 0.13199717706534 39.098 > 24 25 K 0.14881798981362 0.58903417508251 0.63199717706534 39.098 > 25 26 K 0.36800282293466 0.14881798981362 0.41096582491749 39.098 > 26 27 K 0.58903417508251 0.63199717706534 0.14881798981362 39.098 > 27 28 K 0.64957331519372 0.64957331519372 0.64957331519372 39.098 > 28 29 K 0.85042668480628 0.85042668480628 0.14957331519372 39.098 > 29 30 K 0.41096582491749 0.63199717706534 0.85118201018638 39.098 > 30 31 K 0.86800282293466 0.91096582491749 0.64881798981362 39.098 > 31 32 K 0.91096582491749 0.35118201018638 0.13199717706534 39.098 > 32 33 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 33 34 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 35 36 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 37 38 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 38 39 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 39 40 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 40 41 Se 0.38626244971672 0.09794773459239 0.65313392315663 78.960 > 41 42 Se 0.59794773459239 0.88626244971672 0.15313392315663 78.960 > 42 43 Se 0.34686607684337 0.61373755028328 0.09794773459239 78.960 > 43 44 Se 0.90205226540761 0.65313392315663 0.61373755028328 78.960 > 44 45 Se 0.11373755028328 0.84686607684337 0.59794773459239 78.960 > 45 46 Se 0.11373755028328 0.15313392315663 0.40205226540761 78.960 > 46 47 Se 0.10281913720369 0.89718086279631 0.10281913720369 78.960 > 47 48 Se 0.88626244971672 0.15313392315663 0.59794773459239 78.960 > 48 49 Se 0.34686607684337 0.38626244971672 0.90205226540761 78.960 > 49 50 Se 0.65313392315663 0.38626244971672 0.09794773459239 78.960 > 50 51 Se 0.89718086279631 0.89718086279631 0.89718086279631 78.960 > 51 52 Se 0.40205226540761 0.88626244971672 0.84686607684337 78.960 > 52 53 Se 0.40205226540761 0.11373755028328 0.15313392315663 78.960 > 53 54 Se 0.60281913720369 0.60281913720369 0.39718086279630 78.960 > 54 55 Se 0.15313392315663 0.59794773459239 0.88626244971672 78.960 > 55 56 Se 0.10281913720369 0.10281913720369 0.89718086279631 78.960 > 56 57 Se 0.65313392315663 0.61373755028328 0.90205226540761 78.960 > 57 58 Se 0.09794773459239 0.65313392315663 0.38626244971672 78.960 > 58 59 Se 0.84686607684337 0.59794773459239 0.11373755028328 78.960 > 59 60 Se 0.39718086279630 0.60281913720369 0.60281913720369 78.960 > 60 61 Se 0.84686607684337 0.40205226540761 0.88626244971672 78.960 > 61 62 Se 0.39718086279630 0.39718086279630 0.39718086279630 78.960 > 62 63 Se 0.38626244971672 0.90205226540761 0.34686607684337 78.960 > 63 64 Se 0.09794773459239 0.34686607684337 0.61373755028328 78.960 > 64 65 Se 0.60281913720369 0.39718086279630 0.60281913720369 78.960 > 65 66 Se 0.88626244971672 0.84686607684337 0.40205226540761 78.960 > 66 67 Se 0.61373755028328 0.09794773459239 0.34686607684337 78.960 > 67 68 Se 0.15313392315663 0.40205226540761 0.11373755028328 78.960 > 68 69 Se 0.59794773459239 0.11373755028328 0.84686607684337 78.960 > 69 70 Se 0.89718086279631 0.10281913720369 0.10281913720369 78.960 > 70 71 Se 0.61373755028328 0.90205226540761 0.65313392315663 78.960 > 71 72 Se 0.90205226540761 0.34686607684337 0.38626244971672 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0078634 0.0000000 0.0000000 0.0000000 4.0078634 0.0000000 0.0000000 0.0000000 4.0078634 -------------------------- Born effective charges -------------------------- 1 K 1.1349160 0.1927779 -0.2073284 -0.0002862 1.1705357 -0.1901254 -0.0423962 -0.0403054 1.1333399 2 K 1.1703734 0.0246857 -0.1909927 0.1909927 1.1703734 -0.0246857 -0.0246857 -0.1909927 1.1703734 3 K 1.1705357 0.1901254 -0.0002862 0.0403054 1.1333399 0.0423962 0.1927779 0.2073284 1.1349160 4 K 1.1333399 0.0403054 0.0423962 0.1901254 1.1705357 -0.0002862 0.2073284 0.1927779 1.1349160 5 K 1.1705357 -0.1901254 0.0002862 -0.0403054 1.1333399 0.0423962 -0.1927779 0.2073284 1.1349160 6 K 1.1705357 -0.0002862 0.1901254 0.1927779 1.1349160 0.2073284 0.0403054 0.0423962 1.1333399 7 K 1.1349160 -0.2073284 0.1927779 -0.0423962 1.1333399 -0.0403054 -0.0002862 -0.1901254 1.1705357 8 K 1.1703734 -0.0246857 0.1909927 -0.1909927 1.1703734 -0.0246857 0.0246857 -0.1909927 1.1703734 9 K 1.1703734 -0.1909927 -0.0246857 -0.0246857 1.1703734 0.1909927 -0.1909927 0.0246857 1.1703734 10 K 1.1703734 -0.0246857 -0.1909927 -0.1909927 1.1703734 0.0246857 -0.0246857 0.1909927 1.1703734 11 K 1.1703734 0.1909927 0.0246857 0.0246857 1.1703734 0.1909927 0.1909927 0.0246857 1.1703734 12 K 1.1349160 0.2073284 0.1927779 0.0423962 1.1333399 0.0403054 -0.0002862 0.1901254 1.1705357 13 K 1.1703734 -0.1909927 0.0246857 -0.0246857 1.1703734 -0.1909927 0.1909927 -0.0246857 1.1703734 14 K 1.1333399 0.0423962 0.0403054 0.2073284 1.1349160 0.1927779 0.1901254 -0.0002862 1.1705357 15 K 1.1333399 0.0403054 -0.0423962 0.1901254 1.1705357 0.0002862 -0.2073284 -0.1927779 1.1349160 16 K 1.1333399 -0.0423962 0.0403054 -0.2073284 1.1349160 -0.1927779 0.1901254 0.0002862 1.1705357 17 K 1.1349160 0.1927779 0.2073284 -0.0002862 1.1705357 0.1901254 0.0423962 0.0403054 1.1333399 18 K 1.1705357 -0.1901254 -0.0002862 -0.0403054 1.1333399 -0.0423962 0.1927779 -0.2073284 1.1349160 19 K 1.1705357 -0.0002862 -0.1901254 0.1927779 1.1349160 -0.2073284 -0.0403054 -0.0423962 1.1333399 20 K 1.1705357 0.1901254 0.0002862 0.0403054 1.1333399 -0.0423962 -0.1927779 -0.2073284 1.1349160 21 K 1.1333399 0.0423962 -0.0403054 0.2073284 1.1349160 -0.1927779 -0.1901254 0.0002862 1.1705357 22 K 1.1333399 -0.0403054 0.0423962 -0.1901254 1.1705357 0.0002862 0.2073284 -0.1927779 1.1349160 23 K 1.1705357 0.0002862 -0.1901254 -0.1927779 1.1349160 0.2073284 -0.0403054 0.0423962 1.1333399 24 K 1.1349160 -0.1927779 -0.2073284 0.0002862 1.1705357 0.1901254 -0.0423962 0.0403054 1.1333399 25 K 1.1705357 0.0002862 0.1901254 -0.1927779 1.1349160 -0.2073284 0.0403054 -0.0423962 1.1333399 26 K 1.1333399 -0.0403054 -0.0423962 -0.1901254 1.1705357 -0.0002862 -0.2073284 0.1927779 1.1349160 27 K 1.1349160 -0.2073284 -0.1927779 -0.0423962 1.1333399 0.0403054 0.0002862 0.1901254 1.1705357 28 K 1.1703734 0.0246857 0.1909927 0.1909927 1.1703734 0.0246857 0.0246857 0.1909927 1.1703734 29 K 1.1703734 0.1909927 -0.0246857 0.0246857 1.1703734 -0.1909927 -0.1909927 -0.0246857 1.1703734 30 K 1.1349160 0.2073284 -0.1927779 0.0423962 1.1333399 -0.0403054 0.0002862 -0.1901254 1.1705357 31 K 1.1333399 -0.0423962 -0.0403054 -0.2073284 1.1349160 0.1927779 -0.1901254 -0.0002862 1.1705357 32 K 1.1349160 -0.1927779 0.2073284 0.0002862 1.1705357 -0.1901254 0.0423962 -0.0403054 1.1333399 33 Ge 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 34 Ge 2.4358541 -0.0911378 0.0000000 0.0911378 2.4358541 0.0000000 0.0000000 0.0000000 2.1353692 35 Ge 2.4358541 0.0911378 0.0000000 -0.0911378 2.4358541 0.0000000 0.0000000 0.0000000 2.1353692 36 Ge 2.4358541 0.0000000 0.0911378 0.0000000 2.1353692 0.0000000 -0.0911378 0.0000000 2.4358541 37 Ge 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 38 Ge 2.1353692 0.0000000 0.0000000 0.0000000 2.4358541 0.0911378 0.0000000 -0.0911378 2.4358541 39 Ge 2.4358541 0.0000000 -0.0911378 0.0000000 2.1353692 0.0000000 0.0911378 0.0000000 2.4358541 40 Ge 2.1353692 0.0000000 0.0000000 0.0000000 2.4358541 -0.0911378 0.0000000 0.0911378 2.4358541 41 Se -1.8239373 0.5432496 -0.4212487 0.4252734 -1.7161085 0.4148196 -0.4186231 0.3969827 -1.6936463 42 Se -1.7161085 0.4252734 0.4148196 0.5432496 -1.8239373 -0.4212487 0.3969827 -0.4186231 -1.6936463 43 Se -1.6936463 -0.4186231 -0.3969827 -0.4212487 -1.8239373 -0.5432496 -0.4148196 -0.4252734 -1.7161085 44 Se -1.7161085 -0.4148196 0.4252734 -0.3969827 -1.6936463 0.4186231 0.5432496 0.4212487 -1.8239373 45 Se -1.8239373 -0.4212487 -0.5432496 -0.4186231 -1.6936463 -0.3969827 -0.4252734 -0.4148196 -1.7161085 46 Se -1.8239373 0.4212487 0.5432496 0.4186231 -1.6936463 -0.3969827 0.4252734 -0.4148196 -1.7161085 47 Se -1.6878285 0.4146063 -0.3992344 0.3992344 -1.6878285 0.4146063 -0.4146063 0.3992344 -1.6878285 48 Se -1.8239373 -0.4212487 0.5432496 -0.4186231 -1.6936463 0.3969827 0.4252734 0.4148196 -1.7161085 49 Se -1.6936463 0.4186231 0.3969827 0.4212487 -1.8239373 -0.5432496 0.4148196 -0.4252734 -1.7161085 50 Se -1.6936463 -0.4186231 0.3969827 -0.4212487 -1.8239373 0.5432496 0.4148196 0.4252734 -1.7161085 51 Se -1.6878285 -0.4146063 -0.3992344 -0.3992344 -1.6878285 -0.4146063 -0.4146063 -0.3992344 -1.6878285 52 Se -1.7161085 -0.4252734 0.4148196 -0.5432496 -1.8239373 0.4212487 0.3969827 0.4186231 -1.6936463 53 Se -1.7161085 0.4252734 -0.4148196 0.5432496 -1.8239373 0.4212487 -0.3969827 0.4186231 -1.6936463 54 Se -1.6878285 -0.3992344 0.4146063 -0.4146063 -1.6878285 0.3992344 0.3992344 0.4146063 -1.6878285 55 Se -1.6936463 0.3969827 -0.4186231 0.4148196 -1.7161085 0.4252734 -0.4212487 0.5432496 -1.8239373 56 Se -1.6878285 -0.4146063 0.3992344 -0.3992344 -1.6878285 0.4146063 0.4146063 0.3992344 -1.6878285 57 Se -1.6936463 0.4186231 -0.3969827 0.4212487 -1.8239373 0.5432496 -0.4148196 0.4252734 -1.7161085 58 Se -1.7161085 0.4148196 0.4252734 0.3969827 -1.6936463 -0.4186231 0.5432496 -0.4212487 -1.8239373 59 Se -1.6936463 -0.3969827 -0.4186231 -0.4148196 -1.7161085 -0.4252734 -0.4212487 -0.5432496 -1.8239373 60 Se -1.6878285 0.3992344 0.4146063 0.4146063 -1.6878285 -0.3992344 0.3992344 -0.4146063 -1.6878285 61 Se -1.6936463 0.3969827 0.4186231 0.4148196 -1.7161085 -0.4252734 0.4212487 -0.5432496 -1.8239373 62 Se -1.6878285 -0.3992344 -0.4146063 -0.4146063 -1.6878285 -0.3992344 -0.3992344 -0.4146063 -1.6878285 63 Se -1.8239373 -0.5432496 0.4212487 -0.4252734 -1.7161085 0.4148196 0.4186231 0.3969827 -1.6936463 64 Se -1.7161085 -0.4148196 -0.4252734 -0.3969827 -1.6936463 -0.4186231 -0.5432496 -0.4212487 -1.8239373 65 Se -1.6878285 0.3992344 -0.4146063 0.4146063 -1.6878285 0.3992344 -0.3992344 0.4146063 -1.6878285 66 Se -1.8239373 0.4212487 -0.5432496 0.4186231 -1.6936463 0.3969827 -0.4252734 0.4148196 -1.7161085 67 Se -1.8239373 -0.5432496 -0.4212487 -0.4252734 -1.7161085 -0.4148196 -0.4186231 -0.3969827 -1.6936463 68 Se -1.6936463 -0.3969827 0.4186231 -0.4148196 -1.7161085 0.4252734 0.4212487 0.5432496 -1.8239373 69 Se -1.7161085 -0.4252734 -0.4148196 -0.5432496 -1.8239373 -0.4212487 -0.3969827 -0.4186231 -1.6936463 70 Se -1.6878285 0.4146063 0.3992344 0.3992344 -1.6878285 -0.4146063 0.4146063 -0.3992344 -1.6878285 71 Se -1.8239373 0.5432496 0.4212487 0.4252734 -1.7161085 -0.4148196 0.4186231 -0.3969827 -1.6936463 72 Se -1.7161085 0.4148196 -0.4252734 0.3969827 -1.6936463 0.4186231 -0.5432496 0.4212487 -1.8239373 ---------------------------------------------------------------------------- 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] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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[ 47, 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 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 18:13:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:13:49]------------------------- 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 13.267246919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.267246919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267246919999998 Atomic positions (fractional): 1 K 0.91096582491749 0.64881798981362 0.86800282293466 39.098 2 K 0.35042668480628 0.35042668480628 0.64957331519372 39.098 3 K 0.35118201018638 0.86800282293466 0.08903417508251 39.098 4 K 0.36800282293466 0.85118201018638 0.58903417508251 39.098 5 K 0.35118201018638 0.13199717706534 0.91096582491749 39.098 6 K 0.85118201018638 0.58903417508251 0.36800282293466 39.098 7 K 0.41096582491749 0.36800282293466 0.14881798981362 39.098 8 K 0.35042668480628 0.64957331519372 0.35042668480628 39.098 9 K 0.14957331519372 0.85042668480628 0.85042668480628 39.098 10 K 0.64957331519372 0.35042668480628 0.35042668480628 39.098 11 K 0.14957331519372 0.14957331519372 0.14957331519372 39.098 12 K 0.58903417508251 0.36800282293466 0.85118201018638 39.098 13 K 0.85042668480628 0.14957331519372 0.85042668480628 39.098 14 K 0.86800282293466 0.08903417508251 0.35118201018638 39.098 15 K 0.63199717706534 0.14881798981362 0.58903417508251 39.098 16 K 0.13199717706534 0.08903417508251 0.64881798981362 39.098 17 K 0.08903417508251 0.35118201018638 0.86800282293466 39.098 18 K 0.64881798981362 0.86800282293466 0.91096582491749 39.098 19 K 0.14881798981362 0.41096582491749 0.36800282293466 39.098 20 K 0.64881798981362 0.13199717706534 0.08903417508251 39.098 21 K 0.13199717706534 0.91096582491749 0.35118201018638 39.098 22 K 0.63199717706534 0.85118201018638 0.41096582491749 39.098 23 K 0.85118201018638 0.41096582491749 0.63199717706534 39.098 24 K 0.08903417508251 0.64881798981362 0.13199717706534 39.098 25 K 0.14881798981362 0.58903417508251 0.63199717706534 39.098 26 K 0.36800282293466 0.14881798981362 0.41096582491749 39.098 27 K 0.58903417508251 0.63199717706534 0.14881798981362 39.098 28 K 0.64957331519372 0.64957331519372 0.64957331519372 39.098 29 K 0.85042668480628 0.85042668480628 0.14957331519372 39.098 30 K 0.41096582491749 0.63199717706534 0.85118201018638 39.098 31 K 0.86800282293466 0.91096582491749 0.64881798981362 39.098 32 K 0.91096582491749 0.35118201018638 0.13199717706534 39.098 33 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 34 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 35 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 36 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 37 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 38 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 39 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 40 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 41 Se 0.38626244971672 0.09794773459239 0.65313392315663 78.960 42 Se 0.59794773459239 0.88626244971672 0.15313392315663 78.960 43 Se 0.34686607684337 0.61373755028328 0.09794773459239 78.960 44 Se 0.90205226540761 0.65313392315663 0.61373755028328 78.960 45 Se 0.11373755028328 0.84686607684337 0.59794773459239 78.960 46 Se 0.11373755028328 0.15313392315663 0.40205226540761 78.960 47 Se 0.10281913720369 0.89718086279631 0.10281913720369 78.960 48 Se 0.88626244971672 0.15313392315663 0.59794773459239 78.960 49 Se 0.34686607684337 0.38626244971672 0.90205226540761 78.960 50 Se 0.65313392315663 0.38626244971672 0.09794773459239 78.960 51 Se 0.89718086279631 0.89718086279631 0.89718086279631 78.960 52 Se 0.40205226540761 0.88626244971672 0.84686607684337 78.960 53 Se 0.40205226540761 0.11373755028328 0.15313392315663 78.960 54 Se 0.60281913720369 0.60281913720369 0.39718086279630 78.960 55 Se 0.15313392315663 0.59794773459239 0.88626244971672 78.960 56 Se 0.10281913720369 0.10281913720369 0.89718086279631 78.960 57 Se 0.65313392315663 0.61373755028328 0.90205226540761 78.960 58 Se 0.09794773459239 0.65313392315663 0.38626244971672 78.960 59 Se 0.84686607684337 0.59794773459239 0.11373755028328 78.960 60 Se 0.39718086279630 0.60281913720369 0.60281913720369 78.960 61 Se 0.84686607684337 0.40205226540761 0.88626244971672 78.960 62 Se 0.39718086279630 0.39718086279630 0.39718086279630 78.960 63 Se 0.38626244971672 0.90205226540761 0.34686607684337 78.960 64 Se 0.09794773459239 0.34686607684337 0.61373755028328 78.960 65 Se 0.60281913720369 0.39718086279630 0.60281913720369 78.960 66 Se 0.88626244971672 0.84686607684337 0.40205226540761 78.960 67 Se 0.61373755028328 0.09794773459239 0.34686607684337 78.960 68 Se 0.15313392315663 0.40205226540761 0.11373755028328 78.960 69 Se 0.59794773459239 0.11373755028328 0.84686607684337 78.960 70 Se 0.89718086279631 0.10281913720369 0.10281913720369 78.960 71 Se 0.61373755028328 0.90205226540761 0.65313392315663 78.960 72 Se 0.90205226540761 0.34686607684337 0.38626244971672 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.267246919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.267246919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.267246919999998 Atomic positions (fractional): 1 K 0.91096582491749 0.64881798981362 0.86800282293466 39.098 > 1 2 K 0.35042668480628 0.35042668480628 0.64957331519372 39.098 > 2 3 K 0.35118201018638 0.86800282293466 0.08903417508251 39.098 > 3 4 K 0.36800282293466 0.85118201018638 0.58903417508251 39.098 > 4 5 K 0.35118201018638 0.13199717706534 0.91096582491749 39.098 > 5 6 K 0.85118201018638 0.58903417508251 0.36800282293466 39.098 > 6 7 K 0.41096582491749 0.36800282293466 0.14881798981362 39.098 > 7 8 K 0.35042668480628 0.64957331519372 0.35042668480628 39.098 > 8 9 K 0.14957331519372 0.85042668480628 0.85042668480628 39.098 > 9 10 K 0.64957331519372 0.35042668480628 0.35042668480628 39.098 > 10 11 K 0.14957331519372 0.14957331519372 0.14957331519372 39.098 > 11 12 K 0.58903417508251 0.36800282293466 0.85118201018638 39.098 > 12 13 K 0.85042668480628 0.14957331519372 0.85042668480628 39.098 > 13 14 K 0.86800282293466 0.08903417508251 0.35118201018638 39.098 > 14 15 K 0.63199717706534 0.14881798981362 0.58903417508251 39.098 > 15 16 K 0.13199717706534 0.08903417508251 0.64881798981362 39.098 > 16 17 K 0.08903417508251 0.35118201018638 0.86800282293466 39.098 > 17 18 K 0.64881798981362 0.86800282293466 0.91096582491749 39.098 > 18 19 K 0.14881798981362 0.41096582491749 0.36800282293466 39.098 > 19 20 K 0.64881798981362 0.13199717706534 0.08903417508251 39.098 > 20 21 K 0.13199717706534 0.91096582491749 0.35118201018638 39.098 > 21 22 K 0.63199717706534 0.85118201018638 0.41096582491749 39.098 > 22 23 K 0.85118201018638 0.41096582491749 0.63199717706534 39.098 > 23 24 K 0.08903417508251 0.64881798981362 0.13199717706534 39.098 > 24 25 K 0.14881798981362 0.58903417508251 0.63199717706534 39.098 > 25 26 K 0.36800282293466 0.14881798981362 0.41096582491749 39.098 > 26 27 K 0.58903417508251 0.63199717706534 0.14881798981362 39.098 > 27 28 K 0.64957331519372 0.64957331519372 0.64957331519372 39.098 > 28 29 K 0.85042668480628 0.85042668480628 0.14957331519372 39.098 > 29 30 K 0.41096582491749 0.63199717706534 0.85118201018638 39.098 > 30 31 K 0.86800282293466 0.91096582491749 0.64881798981362 39.098 > 31 32 K 0.91096582491749 0.35118201018638 0.13199717706534 39.098 > 32 33 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 33 34 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 35 36 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 36 37 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 37 38 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 38 39 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 39 40 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 40 41 Se 0.38626244971672 0.09794773459239 0.65313392315663 78.960 > 41 42 Se 0.59794773459239 0.88626244971672 0.15313392315663 78.960 > 42 43 Se 0.34686607684337 0.61373755028328 0.09794773459239 78.960 > 43 44 Se 0.90205226540761 0.65313392315663 0.61373755028328 78.960 > 44 45 Se 0.11373755028328 0.84686607684337 0.59794773459239 78.960 > 45 46 Se 0.11373755028328 0.15313392315663 0.40205226540761 78.960 > 46 47 Se 0.10281913720369 0.89718086279631 0.10281913720369 78.960 > 47 48 Se 0.88626244971672 0.15313392315663 0.59794773459239 78.960 > 48 49 Se 0.34686607684337 0.38626244971672 0.90205226540761 78.960 > 49 50 Se 0.65313392315663 0.38626244971672 0.09794773459239 78.960 > 50 51 Se 0.89718086279631 0.89718086279631 0.89718086279631 78.960 > 51 52 Se 0.40205226540761 0.88626244971672 0.84686607684337 78.960 > 52 53 Se 0.40205226540761 0.11373755028328 0.15313392315663 78.960 > 53 54 Se 0.60281913720369 0.60281913720369 0.39718086279630 78.960 > 54 55 Se 0.15313392315663 0.59794773459239 0.88626244971672 78.960 > 55 56 Se 0.10281913720369 0.10281913720369 0.89718086279631 78.960 > 56 57 Se 0.65313392315663 0.61373755028328 0.90205226540761 78.960 > 57 58 Se 0.09794773459239 0.65313392315663 0.38626244971672 78.960 > 58 59 Se 0.84686607684337 0.59794773459239 0.11373755028328 78.960 > 59 60 Se 0.39718086279630 0.60281913720369 0.60281913720369 78.960 > 60 61 Se 0.84686607684337 0.40205226540761 0.88626244971672 78.960 > 61 62 Se 0.39718086279630 0.39718086279630 0.39718086279630 78.960 > 62 63 Se 0.38626244971672 0.90205226540761 0.34686607684337 78.960 > 63 64 Se 0.09794773459239 0.34686607684337 0.61373755028328 78.960 > 64 65 Se 0.60281913720369 0.39718086279630 0.60281913720369 78.960 > 65 66 Se 0.88626244971672 0.84686607684337 0.40205226540761 78.960 > 66 67 Se 0.61373755028328 0.09794773459239 0.34686607684337 78.960 > 67 68 Se 0.15313392315663 0.40205226540761 0.11373755028328 78.960 > 68 69 Se 0.59794773459239 0.11373755028328 0.84686607684337 78.960 > 69 70 Se 0.89718086279631 0.10281913720369 0.10281913720369 78.960 > 70 71 Se 0.61373755028328 0.90205226540761 0.65313392315663 78.960 > 71 72 Se 0.90205226540761 0.34686607684337 0.38626244971672 78.960 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0078634 0.0000000 0.0000000 0.0000000 4.0078634 0.0000000 0.0000000 0.0000000 4.0078634 -------------------------- Born effective charges -------------------------- 1 K 1.1349160 0.1927779 -0.2073284 -0.0002862 1.1705357 -0.1901254 -0.0423962 -0.0403054 1.1333399 2 K 1.1703734 0.0246857 -0.1909927 0.1909927 1.1703734 -0.0246857 -0.0246857 -0.1909927 1.1703734 3 K 1.1705357 0.1901254 -0.0002862 0.0403054 1.1333399 0.0423962 0.1927779 0.2073284 1.1349160 4 K 1.1333399 0.0403054 0.0423962 0.1901254 1.1705357 -0.0002862 0.2073284 0.1927779 1.1349160 5 K 1.1705357 -0.1901254 0.0002862 -0.0403054 1.1333399 0.0423962 -0.1927779 0.2073284 1.1349160 6 K 1.1705357 -0.0002862 0.1901254 0.1927779 1.1349160 0.2073284 0.0403054 0.0423962 1.1333399 7 K 1.1349160 -0.2073284 0.1927779 -0.0423962 1.1333399 -0.0403054 -0.0002862 -0.1901254 1.1705357 8 K 1.1703734 -0.0246857 0.1909927 -0.1909927 1.1703734 -0.0246857 0.0246857 -0.1909927 1.1703734 9 K 1.1703734 -0.1909927 -0.0246857 -0.0246857 1.1703734 0.1909927 -0.1909927 0.0246857 1.1703734 10 K 1.1703734 -0.0246857 -0.1909927 -0.1909927 1.1703734 0.0246857 -0.0246857 0.1909927 1.1703734 11 K 1.1703734 0.1909927 0.0246857 0.0246857 1.1703734 0.1909927 0.1909927 0.0246857 1.1703734 12 K 1.1349160 0.2073284 0.1927779 0.0423962 1.1333399 0.0403054 -0.0002862 0.1901254 1.1705357 13 K 1.1703734 -0.1909927 0.0246857 -0.0246857 1.1703734 -0.1909927 0.1909927 -0.0246857 1.1703734 14 K 1.1333399 0.0423962 0.0403054 0.2073284 1.1349160 0.1927779 0.1901254 -0.0002862 1.1705357 15 K 1.1333399 0.0403054 -0.0423962 0.1901254 1.1705357 0.0002862 -0.2073284 -0.1927779 1.1349160 16 K 1.1333399 -0.0423962 0.0403054 -0.2073284 1.1349160 -0.1927779 0.1901254 0.0002862 1.1705357 17 K 1.1349160 0.1927779 0.2073284 -0.0002862 1.1705357 0.1901254 0.0423962 0.0403054 1.1333399 18 K 1.1705357 -0.1901254 -0.0002862 -0.0403054 1.1333399 -0.0423962 0.1927779 -0.2073284 1.1349160 19 K 1.1705357 -0.0002862 -0.1901254 0.1927779 1.1349160 -0.2073284 -0.0403054 -0.0423962 1.1333399 20 K 1.1705357 0.1901254 0.0002862 0.0403054 1.1333399 -0.0423962 -0.1927779 -0.2073284 1.1349160 21 K 1.1333399 0.0423962 -0.0403054 0.2073284 1.1349160 -0.1927779 -0.1901254 0.0002862 1.1705357 22 K 1.1333399 -0.0403054 0.0423962 -0.1901254 1.1705357 0.0002862 0.2073284 -0.1927779 1.1349160 23 K 1.1705357 0.0002862 -0.1901254 -0.1927779 1.1349160 0.2073284 -0.0403054 0.0423962 1.1333399 24 K 1.1349160 -0.1927779 -0.2073284 0.0002862 1.1705357 0.1901254 -0.0423962 0.0403054 1.1333399 25 K 1.1705357 0.0002862 0.1901254 -0.1927779 1.1349160 -0.2073284 0.0403054 -0.0423962 1.1333399 26 K 1.1333399 -0.0403054 -0.0423962 -0.1901254 1.1705357 -0.0002862 -0.2073284 0.1927779 1.1349160 27 K 1.1349160 -0.2073284 -0.1927779 -0.0423962 1.1333399 0.0403054 0.0002862 0.1901254 1.1705357 28 K 1.1703734 0.0246857 0.1909927 0.1909927 1.1703734 0.0246857 0.0246857 0.1909927 1.1703734 29 K 1.1703734 0.1909927 -0.0246857 0.0246857 1.1703734 -0.1909927 -0.1909927 -0.0246857 1.1703734 30 K 1.1349160 0.2073284 -0.1927779 0.0423962 1.1333399 -0.0403054 0.0002862 -0.1901254 1.1705357 31 K 1.1333399 -0.0423962 -0.0403054 -0.2073284 1.1349160 0.1927779 -0.1901254 -0.0002862 1.1705357 32 K 1.1349160 -0.1927779 0.2073284 0.0002862 1.1705357 -0.1901254 0.0423962 -0.0403054 1.1333399 33 Ge 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 34 Ge 2.4358541 -0.0911378 0.0000000 0.0911378 2.4358541 0.0000000 0.0000000 0.0000000 2.1353692 35 Ge 2.4358541 0.0911378 0.0000000 -0.0911378 2.4358541 0.0000000 0.0000000 0.0000000 2.1353692 36 Ge 2.4358541 0.0000000 0.0911378 0.0000000 2.1353692 0.0000000 -0.0911378 0.0000000 2.4358541 37 Ge 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 0.0000000 0.0000000 0.0000000 2.2423447 38 Ge 2.1353692 0.0000000 0.0000000 0.0000000 2.4358541 0.0911378 0.0000000 -0.0911378 2.4358541 39 Ge 2.4358541 0.0000000 -0.0911378 0.0000000 2.1353692 0.0000000 0.0911378 0.0000000 2.4358541 40 Ge 2.1353692 0.0000000 0.0000000 0.0000000 2.4358541 -0.0911378 0.0000000 0.0911378 2.4358541 41 Se -1.8239373 0.5432496 -0.4212487 0.4252734 -1.7161085 0.4148196 -0.4186231 0.3969827 -1.6936463 42 Se -1.7161085 0.4252734 0.4148196 0.5432496 -1.8239373 -0.4212487 0.3969827 -0.4186231 -1.6936463 43 Se -1.6936463 -0.4186231 -0.3969827 -0.4212487 -1.8239373 -0.5432496 -0.4148196 -0.4252734 -1.7161085 44 Se -1.7161085 -0.4148196 0.4252734 -0.3969827 -1.6936463 0.4186231 0.5432496 0.4212487 -1.8239373 45 Se -1.8239373 -0.4212487 -0.5432496 -0.4186231 -1.6936463 -0.3969827 -0.4252734 -0.4148196 -1.7161085 46 Se -1.8239373 0.4212487 0.5432496 0.4186231 -1.6936463 -0.3969827 0.4252734 -0.4148196 -1.7161085 47 Se -1.6878285 0.4146063 -0.3992344 0.3992344 -1.6878285 0.4146063 -0.4146063 0.3992344 -1.6878285 48 Se -1.8239373 -0.4212487 0.5432496 -0.4186231 -1.6936463 0.3969827 0.4252734 0.4148196 -1.7161085 49 Se -1.6936463 0.4186231 0.3969827 0.4212487 -1.8239373 -0.5432496 0.4148196 -0.4252734 -1.7161085 50 Se -1.6936463 -0.4186231 0.3969827 -0.4212487 -1.8239373 0.5432496 0.4148196 0.4252734 -1.7161085 51 Se -1.6878285 -0.4146063 -0.3992344 -0.3992344 -1.6878285 -0.4146063 -0.4146063 -0.3992344 -1.6878285 52 Se -1.7161085 -0.4252734 0.4148196 -0.5432496 -1.8239373 0.4212487 0.3969827 0.4186231 -1.6936463 53 Se -1.7161085 0.4252734 -0.4148196 0.5432496 -1.8239373 0.4212487 -0.3969827 0.4186231 -1.6936463 54 Se -1.6878285 -0.3992344 0.4146063 -0.4146063 -1.6878285 0.3992344 0.3992344 0.4146063 -1.6878285 55 Se -1.6936463 0.3969827 -0.4186231 0.4148196 -1.7161085 0.4252734 -0.4212487 0.5432496 -1.8239373 56 Se -1.6878285 -0.4146063 0.3992344 -0.3992344 -1.6878285 0.4146063 0.4146063 0.3992344 -1.6878285 57 Se -1.6936463 0.4186231 -0.3969827 0.4212487 -1.8239373 0.5432496 -0.4148196 0.4252734 -1.7161085 58 Se -1.7161085 0.4148196 0.4252734 0.3969827 -1.6936463 -0.4186231 0.5432496 -0.4212487 -1.8239373 59 Se -1.6936463 -0.3969827 -0.4186231 -0.4148196 -1.7161085 -0.4252734 -0.4212487 -0.5432496 -1.8239373 60 Se -1.6878285 0.3992344 0.4146063 0.4146063 -1.6878285 -0.3992344 0.3992344 -0.4146063 -1.6878285 61 Se -1.6936463 0.3969827 0.4186231 0.4148196 -1.7161085 -0.4252734 0.4212487 -0.5432496 -1.8239373 62 Se -1.6878285 -0.3992344 -0.4146063 -0.4146063 -1.6878285 -0.3992344 -0.3992344 -0.4146063 -1.6878285 63 Se -1.8239373 -0.5432496 0.4212487 -0.4252734 -1.7161085 0.4148196 0.4186231 0.3969827 -1.6936463 64 Se -1.7161085 -0.4148196 -0.4252734 -0.3969827 -1.6936463 -0.4186231 -0.5432496 -0.4212487 -1.8239373 65 Se -1.6878285 0.3992344 -0.4146063 0.4146063 -1.6878285 0.3992344 -0.3992344 0.4146063 -1.6878285 66 Se -1.8239373 0.4212487 -0.5432496 0.4186231 -1.6936463 0.3969827 -0.4252734 0.4148196 -1.7161085 67 Se -1.8239373 -0.5432496 -0.4212487 -0.4252734 -1.7161085 -0.4148196 -0.4186231 -0.3969827 -1.6936463 68 Se -1.6936463 -0.3969827 0.4186231 -0.4148196 -1.7161085 0.4252734 0.4212487 0.5432496 -1.8239373 69 Se -1.7161085 -0.4252734 -0.4148196 -0.5432496 -1.8239373 -0.4212487 -0.3969827 -0.4186231 -1.6936463 70 Se -1.6878285 0.4146063 0.3992344 0.3992344 -1.6878285 -0.4146063 0.4146063 -0.3992344 -1.6878285 71 Se -1.8239373 0.5432496 0.4212487 0.4252734 -1.7161085 -0.4148196 0.4186231 -0.3969827 -1.6936463 72 Se -1.7161085 0.4148196 -0.4252734 0.3969827 -1.6936463 0.4186231 -0.5432496 0.4212487 -1.8239373 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] 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: 0.31, Number of G-points: 305, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 10 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 0.854 ( 0.000 0.000 0.000) 0.000 0.854 ( -0.000 -0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 1.132 ( -0.000 -0.000 0.000) 0.000 1.132 ( 0.000 -0.000 0.000) 0.000 1.132 ( 0.000 -0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 -0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 -0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( -0.000 -0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 -0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 -0.000 0.000) 0.000 1.560 ( 0.000 -0.000 0.000) 0.000 1.560 ( 0.000 -0.000 0.000) 0.000 1.560 ( 0.000 -0.000 0.000) 0.000 1.572 ( -0.000 -0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.627 ( -0.000 -0.000 0.000) 0.000 1.627 ( 0.000 -0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.640 ( -0.000 0.000 0.000) 0.000 1.640 ( -0.000 -0.000 0.000) 0.000 1.640 ( 0.000 -0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 -0.000 0.000) 0.000 1.767 ( 0.000 -0.000 0.000) 0.000 1.767 ( -0.000 -0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 -0.000 0.000) 0.000 1.859 ( 0.000 -0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( -0.000 0.000 0.000) 0.000 1.902 ( 0.000 -0.000 0.000) 0.000 1.902 ( -0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 -0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 -0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 -0.000 0.000) 0.000 2.407 ( 0.000 -0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 -0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 -0.000 0.000) 0.000 2.471 ( -0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 -0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 -0.000 0.000) 0.000 2.558 ( 0.000 -0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 -0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 -0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 -0.000 0.000) 0.000 2.720 ( 0.000 -0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 -0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 -0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 -0.000 0.000) 0.000 2.757 ( 0.000 -0.000 0.000) 0.000 2.757 ( 0.000 -0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 -0.000 0.000) 0.000 2.851 ( -0.000 -0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.891 ( -0.000 -0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 -0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 -0.000 0.000) 0.000 2.976 ( 0.000 -0.000 0.000) 0.000 2.976 ( -0.000 -0.000 0.000) 0.000 3.007 ( -0.000 -0.000 0.000) 0.000 3.007 ( -0.000 -0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 -0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 -0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 -0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.270 ( 0.000 0.000 0.000) 0.000 3.270 ( 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 3.294 ( 0.000 -0.000 0.000) 0.000 3.336 ( 0.000 -0.000 0.000) 0.000 3.340 ( 0.000 -0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.425 ( -0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 -0.000 0.000) 0.000 3.563 ( -0.000 -0.000 0.000) 0.000 3.573 ( 0.000 -0.000 0.000) 0.000 3.573 ( 0.000 -0.000 0.000) 0.000 3.573 ( 0.000 -0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 -0.000 0.000) 0.000 3.655 ( 0.000 -0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.722 ( -0.000 0.000 0.000) 0.000 3.728 ( -0.000 -0.000 0.000) 0.000 3.728 ( 0.000 -0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.798 ( -0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 -0.000 0.000) 0.000 3.815 ( 0.000 -0.000 0.000) 0.000 3.815 ( 0.000 -0.000 0.000) 0.000 3.858 ( 0.000 -0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 -0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 -0.000 0.000) 0.000 3.960 ( 0.000 -0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 -0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.084 ( -0.000 -0.000 0.000) 0.000 4.084 ( 0.000 -0.000 0.000) 0.000 4.084 ( 0.000 -0.000 0.000) 0.000 4.092 ( 0.000 -0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( -0.000 -0.000 0.000) 0.000 4.104 ( 0.000 -0.000 0.000) 0.000 4.104 ( -0.000 -0.000 0.000) 0.000 4.264 ( 0.000 -0.000 0.000) 0.000 4.343 ( 0.000 -0.000 0.000) 0.000 4.343 ( 0.000 -0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 6.213 ( -0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.236 ( -0.000 -0.000 0.000) 0.000 6.248 ( -0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.248 ( -0.000 -0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 -0.000 0.000) 0.000 7.834 ( 0.000 -0.000 0.000) 0.000 8.023 ( 0.000 -0.000 0.000) 0.000 8.023 ( 0.000 -0.000 0.000) 0.000 8.036 ( 0.000 -0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 -0.000 0.000) 0.000 8.049 ( 0.000 -0.000 0.000) 0.000 8.072 ( 0.000 -0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.072 ( -0.000 0.000 0.000) 0.000 8.169 ( 0.000 0.000 0.000) 0.000 8.169 ( 0.000 0.000 0.000) 0.000 8.169 ( 0.000 -0.000 0.000) 0.000 8.243 ( 0.000 0.000 0.000) 0.000 8.243 ( 0.000 0.000 0.000) 0.000 8.243 ( 0.000 -0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 0.000 0.000) 0.000 8.260 ( 0.000 -0.000 0.000) 0.000 8.492 ( 0.000 -0.000 0.000) 0.000 8.492 ( 0.000 -0.000 0.000) 0.000 8.492 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 15.020 0.000 0.000) 15.020 0.288 ( 15.020 0.000 0.000) 15.020 0.660 ( 33.889 0.000 0.000) 33.889 0.779 ( -8.812 0.000 0.000) 8.812 0.779 ( -8.812 0.000 0.000) 8.812 0.926 ( 3.650 0.000 0.000) 3.650 0.926 ( 3.650 0.000 0.000) 3.650 0.977 ( 11.080 0.000 0.000) 11.080 1.052 ( 14.134 0.000 0.000) 14.134 1.146 ( 2.124 0.000 0.000) 2.124 1.146 ( 2.124 0.000 0.000) 2.124 1.161 ( 2.880 0.000 0.000) 2.880 1.217 ( 3.798 0.000 0.000) 3.798 1.223 ( 0.972 0.000 0.000) 0.972 1.223 ( 0.972 0.000 0.000) 0.972 1.257 ( 0.247 0.000 0.000) 0.247 1.257 ( 0.247 0.000 0.000) 0.247 1.302 ( -1.360 0.000 0.000) 1.360 1.308 ( -0.580 0.000 0.000) 0.580 1.375 ( 3.534 0.000 0.000) 3.534 1.375 ( 3.534 0.000 0.000) 3.534 1.471 ( -1.981 0.000 0.000) 1.981 1.525 ( -3.828 0.000 0.000) 3.828 1.525 ( -3.828 0.000 0.000) 3.828 1.559 ( -2.167 0.000 0.000) 2.167 1.563 ( 0.367 0.000 0.000) 0.367 1.570 ( -0.337 0.000 0.000) 0.337 1.593 ( -3.763 0.000 0.000) 3.763 1.602 ( -3.835 0.000 0.000) 3.835 1.602 ( -3.835 0.000 0.000) 3.835 1.635 ( 0.245 0.000 0.000) 0.245 1.635 ( 0.245 0.000 0.000) 0.245 1.665 ( -8.283 0.000 0.000) 8.283 1.675 ( 0.228 0.000 0.000) 0.228 1.703 ( 0.116 0.000 0.000) 0.116 1.703 ( 0.116 0.000 0.000) 0.116 1.725 ( -11.938 0.000 0.000) 11.938 1.735 ( -2.356 0.000 0.000) 2.356 1.735 ( -2.356 0.000 0.000) 2.356 1.761 ( -0.472 0.000 0.000) 0.472 1.785 ( -3.363 0.000 0.000) 3.363 1.791 ( -6.444 0.000 0.000) 6.444 1.850 ( -2.146 0.000 0.000) 2.146 1.850 ( -2.146 0.000 0.000) 2.146 1.876 ( 0.610 0.000 0.000) 0.610 1.902 ( 2.488 0.000 0.000) 2.488 1.902 ( 2.488 0.000 0.000) 2.488 1.920 ( 0.070 0.000 0.000) 0.070 2.245 ( -3.537 0.000 0.000) 3.537 2.245 ( -3.537 0.000 0.000) 3.537 2.253 ( 0.394 0.000 0.000) 0.394 2.263 ( 1.929 0.000 0.000) 1.929 2.302 ( 1.110 0.000 0.000) 1.110 2.342 ( -3.518 0.000 0.000) 3.518 2.368 ( 0.842 0.000 0.000) 0.842 2.397 ( 0.444 0.000 0.000) 0.444 2.397 ( 0.444 0.000 0.000) 0.444 2.420 ( 0.196 0.000 0.000) 0.196 2.437 ( 0.311 0.000 0.000) 0.311 2.437 ( 0.311 0.000 0.000) 0.311 2.441 ( -2.161 0.000 0.000) 2.161 2.444 ( -1.067 0.000 0.000) 1.067 2.455 ( -1.085 0.000 0.000) 1.085 2.478 ( -4.518 0.000 0.000) 4.518 2.492 ( 1.443 0.000 0.000) 1.443 2.492 ( 1.443 0.000 0.000) 1.443 2.496 ( -1.497 0.000 0.000) 1.497 2.506 ( -3.930 0.000 0.000) 3.930 2.564 ( 2.129 0.000 0.000) 2.129 2.565 ( -0.326 0.000 0.000) 0.326 2.566 ( 1.683 0.000 0.000) 1.683 2.566 ( 1.683 0.000 0.000) 1.683 2.623 ( 0.774 0.000 0.000) 0.774 2.627 ( 1.776 0.000 0.000) 1.776 2.627 ( 1.776 0.000 0.000) 1.776 2.642 ( 1.587 0.000 0.000) 1.587 2.681 ( -0.323 0.000 0.000) 0.323 2.706 ( -0.259 0.000 0.000) 0.259 2.706 ( -0.259 0.000 0.000) 0.259 2.717 ( -1.745 0.000 0.000) 1.745 2.722 ( 0.207 0.000 0.000) 0.207 2.722 ( 0.207 0.000 0.000) 0.207 2.750 ( 1.133 0.000 0.000) 1.133 2.767 ( 0.850 0.000 0.000) 0.850 2.767 ( 0.850 0.000 0.000) 0.850 2.771 ( -0.287 0.000 0.000) 0.287 2.774 ( -0.356 0.000 0.000) 0.356 2.797 ( -1.116 0.000 0.000) 1.116 2.808 ( 2.143 0.000 0.000) 2.143 2.808 ( 2.143 0.000 0.000) 2.143 2.834 ( -1.451 0.000 0.000) 1.451 2.834 ( -1.451 0.000 0.000) 1.451 2.846 ( -0.194 0.000 0.000) 0.194 2.848 ( 1.647 0.000 0.000) 1.647 2.893 ( 0.050 0.000 0.000) 0.050 2.893 ( 0.050 0.000 0.000) 0.050 2.901 ( 1.750 0.000 0.000) 1.750 2.962 ( 5.051 0.000 0.000) 5.051 2.974 ( 0.351 0.000 0.000) 0.351 2.974 ( 0.351 0.000 0.000) 0.351 2.987 ( -0.631 0.000 0.000) 0.631 3.023 ( 1.100 0.000 0.000) 1.100 3.023 ( 1.100 0.000 0.000) 1.100 3.029 ( -0.004 0.000 0.000) 0.004 3.030 ( 1.748 0.000 0.000) 1.748 3.061 ( -1.136 0.000 0.000) 1.136 3.061 ( -1.136 0.000 0.000) 1.136 3.100 ( 0.272 0.000 0.000) 0.272 3.100 ( 0.272 0.000 0.000) 0.272 3.121 ( 0.843 0.000 0.000) 0.843 3.130 ( 4.225 0.000 0.000) 4.225 3.173 ( -1.771 0.000 0.000) 1.771 3.246 ( -0.737 0.000 0.000) 0.737 3.256 ( -0.720 0.000 0.000) 0.720 3.259 ( -1.374 0.000 0.000) 1.374 3.259 ( -1.374 0.000 0.000) 1.374 3.281 ( -0.900 0.000 0.000) 0.900 3.281 ( -0.900 0.000 0.000) 0.900 3.282 ( 2.067 0.000 0.000) 2.067 3.300 ( -0.203 0.000 0.000) 0.203 3.336 ( -1.265 0.000 0.000) 1.265 3.342 ( 1.210 0.000 0.000) 1.210 3.356 ( 1.179 0.000 0.000) 1.179 3.382 ( 2.877 0.000 0.000) 2.877 3.413 ( -0.861 0.000 0.000) 0.861 3.415 ( -0.854 0.000 0.000) 0.854 3.463 ( -0.146 0.000 0.000) 0.146 3.463 ( -0.146 0.000 0.000) 0.146 3.475 ( -1.422 0.000 0.000) 1.422 3.475 ( -1.422 0.000 0.000) 1.422 3.482 ( -4.013 0.000 0.000) 4.013 3.496 ( -2.048 0.000 0.000) 2.048 3.516 ( 1.347 0.000 0.000) 1.347 3.520 ( 0.072 0.000 0.000) 0.072 3.525 ( -1.707 0.000 0.000) 1.707 3.525 ( -1.707 0.000 0.000) 1.707 3.567 ( -1.052 0.000 0.000) 1.052 3.587 ( 0.975 0.000 0.000) 0.975 3.595 ( 0.924 0.000 0.000) 0.924 3.595 ( 0.924 0.000 0.000) 0.924 3.599 ( -1.882 0.000 0.000) 1.882 3.637 ( -1.076 0.000 0.000) 1.076 3.679 ( 0.727 0.000 0.000) 0.727 3.690 ( 1.169 0.000 0.000) 1.169 3.690 ( 1.169 0.000 0.000) 1.169 3.699 ( -0.563 0.000 0.000) 0.563 3.719 ( 0.770 0.000 0.000) 0.770 3.719 ( 0.770 0.000 0.000) 0.770 3.739 ( 0.506 0.000 0.000) 0.506 3.742 ( -0.230 0.000 0.000) 0.230 3.771 ( 0.062 0.000 0.000) 0.062 3.794 ( -0.686 0.000 0.000) 0.686 3.794 ( -0.686 0.000 0.000) 0.686 3.796 ( 0.458 0.000 0.000) 0.458 3.800 ( 0.688 0.000 0.000) 0.688 3.837 ( -1.068 0.000 0.000) 1.068 3.837 ( -1.068 0.000 0.000) 1.068 3.852 ( -0.039 0.000 0.000) 0.039 3.931 ( -0.839 0.000 0.000) 0.839 3.931 ( -0.839 0.000 0.000) 0.839 3.942 ( 1.429 0.000 0.000) 1.429 3.946 ( 0.885 0.000 0.000) 0.885 3.966 ( 1.291 0.000 0.000) 1.291 3.966 ( 0.603 0.000 0.000) 0.603 3.966 ( 0.603 0.000 0.000) 0.603 3.976 ( 2.470 0.000 0.000) 2.470 3.976 ( 2.470 0.000 0.000) 2.470 4.012 ( -0.868 0.000 0.000) 0.868 4.030 ( -0.630 0.000 0.000) 0.630 4.056 ( -0.683 0.000 0.000) 0.683 4.056 ( -0.683 0.000 0.000) 0.683 4.070 ( -0.091 0.000 0.000) 0.091 4.070 ( -0.091 0.000 0.000) 0.091 4.072 ( -1.764 0.000 0.000) 1.764 4.087 ( 2.087 0.000 0.000) 2.087 4.135 ( 3.800 0.000 0.000) 3.800 4.135 ( 3.800 0.000 0.000) 3.800 4.140 ( 2.125 0.000 0.000) 2.125 4.144 ( 3.536 0.000 0.000) 3.536 4.236 ( -1.997 0.000 0.000) 1.997 4.312 ( -3.129 0.000 0.000) 3.129 4.312 ( -3.129 0.000 0.000) 3.129 4.342 ( -0.180 0.000 0.000) 0.180 4.436 ( -3.496 0.000 0.000) 3.496 6.223 ( 0.873 0.000 0.000) 0.873 6.235 ( -0.041 0.000 0.000) 0.041 6.237 ( 0.088 0.000 0.000) 0.088 6.248 ( -0.055 0.000 0.000) 0.055 6.248 ( 0.052 0.000 0.000) 0.052 6.248 ( 0.052 0.000 0.000) 0.052 6.318 ( 0.103 0.000 0.000) 0.103 6.322 ( -0.113 0.000 0.000) 0.113 7.841 ( 0.638 0.000 0.000) 0.638 7.841 ( 0.638 0.000 0.000) 0.638 7.906 ( 2.273 0.000 0.000) 2.273 8.007 ( -1.644 0.000 0.000) 1.644 8.019 ( -0.308 0.000 0.000) 0.308 8.025 ( -0.925 0.000 0.000) 0.925 8.049 ( 0.915 0.000 0.000) 0.915 8.049 ( 0.915 0.000 0.000) 0.915 8.067 ( 0.163 0.000 0.000) 0.163 8.067 ( 0.163 0.000 0.000) 0.163 8.073 ( 2.343 0.000 0.000) 2.343 8.150 ( -2.066 0.000 0.000) 2.066 8.150 ( -2.066 0.000 0.000) 2.066 8.158 ( -0.656 0.000 0.000) 0.656 8.202 ( 0.303 0.000 0.000) 0.303 8.229 ( -0.290 0.000 0.000) 0.290 8.229 ( -0.290 0.000 0.000) 0.290 8.239 ( -0.543 0.000 0.000) 0.543 8.299 ( 2.658 0.000 0.000) 2.658 8.299 ( 2.658 0.000 0.000) 2.658 8.468 ( -2.256 0.000 0.000) 2.256 8.468 ( -2.256 0.000 0.000) 2.256 8.494 ( 0.300 0.000 0.000) 0.300 8.523 ( -0.879 0.000 0.000) 0.879 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 0.000 0.000) 0.000 0.539 ( 0.000 0.000 0.000) 0.000 0.582 ( -0.000 0.000 0.000) 0.000 0.582 ( -0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.175 ( -6.067 0.000 0.000) 6.067 1.175 ( 6.067 0.000 0.000) 6.067 1.224 ( -5.597 0.000 0.000) 5.597 1.224 ( 5.597 0.000 0.000) 5.597 1.236 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.247 ( -18.464 0.000 0.000) 18.464 1.247 ( 18.464 0.000 0.000) 18.464 1.278 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.344 ( -11.341 0.000 0.000) 11.341 1.344 ( 11.341 0.000 0.000) 11.341 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.489 ( -0.195 0.000 0.000) 0.195 1.489 ( 0.195 0.000 0.000) 0.195 1.501 ( -0.000 0.000 0.000) 0.000 1.501 ( -0.000 0.000 0.000) 0.000 1.512 ( -3.954 0.000 0.000) 3.954 1.512 ( 3.954 0.000 0.000) 3.954 1.590 ( -1.208 0.000 0.000) 1.208 1.590 ( 1.208 0.000 0.000) 1.208 1.664 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.689 ( -3.338 0.000 0.000) 3.338 1.689 ( 3.338 0.000 0.000) 3.338 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.774 ( -0.024 0.000 0.000) 0.024 1.774 ( 0.024 0.000 0.000) 0.024 1.815 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.905 ( -1.520 0.000 0.000) 1.520 1.905 ( 1.520 0.000 0.000) 1.520 1.931 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.269 ( -2.539 0.000 0.000) 2.539 2.269 ( 2.539 0.000 0.000) 2.539 2.305 ( -1.405 0.000 0.000) 1.405 2.305 ( 1.405 0.000 0.000) 1.405 2.380 ( -0.787 0.000 0.000) 0.787 2.380 ( 0.787 0.000 0.000) 0.787 2.414 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.439 ( -0.795 0.000 0.000) 0.795 2.439 ( 0.795 0.000 0.000) 0.795 2.445 ( -1.998 0.000 0.000) 1.998 2.445 ( 1.998 0.000 0.000) 1.998 2.475 ( -0.088 0.000 0.000) 0.088 2.475 ( 0.088 0.000 0.000) 0.088 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.572 ( -0.575 0.000 0.000) 0.575 2.572 ( 0.575 0.000 0.000) 0.575 2.582 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.652 ( -0.213 0.000 0.000) 0.213 2.652 ( 0.213 0.000 0.000) 0.213 2.668 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.705 ( -0.226 0.000 0.000) 0.226 2.705 ( 0.226 0.000 0.000) 0.226 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.754 ( -0.663 0.000 0.000) 0.663 2.754 ( 0.663 0.000 0.000) 0.663 2.754 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.759 ( -0.583 0.000 0.000) 0.583 2.759 ( 0.583 0.000 0.000) 0.583 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.859 ( -0.546 0.000 0.000) 0.546 2.859 ( 0.546 0.000 0.000) 0.546 2.930 ( -0.000 0.000 0.000) 0.000 2.930 ( -0.000 0.000 0.000) 0.000 2.945 ( -2.758 0.000 0.000) 2.758 2.945 ( 2.758 0.000 0.000) 2.758 2.951 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.029 ( -1.194 0.000 0.000) 1.194 3.029 ( 1.194 0.000 0.000) 1.194 3.073 ( -3.597 0.000 0.000) 3.597 3.073 ( 3.597 0.000 0.000) 3.597 3.082 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.186 ( -0.365 0.000 0.000) 0.365 3.186 ( 0.365 0.000 0.000) 0.365 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.237 ( -0.526 0.000 0.000) 0.526 3.237 ( 0.526 0.000 0.000) 0.526 3.276 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.299 ( -0.618 0.000 0.000) 0.618 3.299 ( 0.618 0.000 0.000) 0.618 3.365 ( -1.526 0.000 0.000) 1.526 3.365 ( 1.526 0.000 0.000) 1.526 3.379 ( -2.919 0.000 0.000) 2.919 3.379 ( 2.919 0.000 0.000) 2.919 3.402 ( -0.471 0.000 0.000) 0.471 3.402 ( 0.471 0.000 0.000) 0.471 3.446 ( -2.588 0.000 0.000) 2.588 3.446 ( 2.588 0.000 0.000) 2.588 3.457 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 3.536 ( -1.567 0.000 0.000) 1.567 3.536 ( 1.567 0.000 0.000) 1.567 3.556 ( -2.458 0.000 0.000) 2.458 3.556 ( 2.458 0.000 0.000) 2.458 3.606 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.613 ( -1.418 0.000 0.000) 1.418 3.613 ( 1.418 0.000 0.000) 1.418 3.685 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.687 ( -0.421 0.000 0.000) 0.421 3.687 ( 0.421 0.000 0.000) 0.421 3.751 ( -0.459 0.000 0.000) 0.459 3.751 ( 0.459 0.000 0.000) 0.459 3.758 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.776 ( -0.142 0.000 0.000) 0.142 3.776 ( 0.142 0.000 0.000) 0.142 3.831 ( -1.108 0.000 0.000) 1.108 3.831 ( 1.108 0.000 0.000) 1.108 3.832 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 3.971 ( -1.323 0.000 0.000) 1.323 3.971 ( 1.323 0.000 0.000) 1.323 3.984 ( -0.041 0.000 0.000) 0.041 3.984 ( 0.041 0.000 0.000) 0.041 4.010 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.034 ( -1.329 0.000 0.000) 1.329 4.034 ( 1.329 0.000 0.000) 1.329 4.053 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.133 ( -2.296 0.000 0.000) 2.296 4.133 ( 2.296 0.000 0.000) 2.296 4.208 ( -2.302 0.000 0.000) 2.302 4.208 ( 2.302 0.000 0.000) 2.302 4.208 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.363 ( -3.187 0.000 0.000) 3.187 4.363 ( 3.187 0.000 0.000) 3.187 6.234 ( -0.160 0.000 0.000) 0.160 6.234 ( 0.160 0.000 0.000) 0.160 6.243 ( -0.513 0.000 0.000) 0.513 6.243 ( 0.513 0.000 0.000) 0.513 6.249 ( 0.000 0.000 0.000) 0.000 6.249 ( 0.000 0.000 0.000) 0.000 6.320 ( -0.111 0.000 0.000) 0.111 6.320 ( 0.111 0.000 0.000) 0.111 7.849 ( 0.000 0.000 0.000) 0.000 7.849 ( 0.000 0.000 0.000) 0.000 7.959 ( -3.039 0.000 0.000) 3.039 7.959 ( 3.039 0.000 0.000) 3.039 8.016 ( -0.112 0.000 0.000) 0.112 8.016 ( 0.112 0.000 0.000) 0.112 8.051 ( 0.000 0.000 0.000) 0.000 8.051 ( 0.000 0.000 0.000) 0.000 8.096 ( 0.000 0.000 0.000) 0.000 8.096 ( 0.000 0.000 0.000) 0.000 8.107 ( -0.000 0.000 0.000) 0.000 8.107 ( -0.000 0.000 0.000) 0.000 8.123 ( -2.662 0.000 0.000) 2.662 8.123 ( 2.662 0.000 0.000) 2.662 8.221 ( -1.236 0.000 0.000) 1.236 8.221 ( 1.236 0.000 0.000) 1.236 8.228 ( 0.000 0.000 0.000) 0.000 8.228 ( 0.000 0.000 0.000) 0.000 8.335 ( 0.000 0.000 0.000) 0.000 8.335 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.505 ( -0.866 0.000 0.000) 0.866 8.505 ( 0.866 0.000 0.000) 0.866 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 10.841 10.841 0.000) 15.332 0.585 ( 14.861 14.861 0.000) 21.016 0.812 ( 18.726 18.726 0.000) 26.482 0.814 ( -1.689 -1.689 0.000) 2.389 0.860 ( -0.157 -0.157 0.000) 0.222 0.931 ( 4.388 4.388 0.000) 6.205 0.952 ( 4.065 4.065 0.000) 5.748 1.016 ( 5.557 5.557 0.000) 7.858 1.090 ( 8.001 8.001 0.000) 11.315 1.126 ( -4.760 -4.760 0.000) 6.731 1.163 ( 2.101 2.101 0.000) 2.972 1.173 ( 2.725 2.725 0.000) 3.854 1.219 ( 1.107 1.107 0.000) 1.566 1.237 ( 1.033 1.033 0.000) 1.461 1.256 ( 2.742 2.742 0.000) 3.877 1.263 ( 2.842 2.842 0.000) 4.019 1.302 ( 1.370 1.370 0.000) 1.937 1.304 ( 2.407 2.407 0.000) 3.404 1.349 ( 1.532 1.532 0.000) 2.166 1.380 ( 2.123 2.123 0.000) 3.002 1.423 ( 2.382 2.382 0.000) 3.368 1.457 ( -2.483 -2.483 0.000) 3.511 1.479 ( -1.790 -1.790 0.000) 2.531 1.509 ( -3.965 -3.965 0.000) 5.608 1.532 ( -2.795 -2.795 0.000) 3.953 1.543 ( -0.812 -0.812 0.000) 1.148 1.566 ( -0.210 -0.210 0.000) 0.296 1.569 ( -2.730 -2.730 0.000) 3.861 1.587 ( -1.252 -1.252 0.000) 1.770 1.603 ( -0.578 -0.578 0.000) 0.818 1.607 ( -3.375 -3.375 0.000) 4.772 1.624 ( -0.407 -0.407 0.000) 0.575 1.636 ( -2.812 -2.812 0.000) 3.977 1.665 ( -4.381 -4.381 0.000) 6.196 1.674 ( -2.818 -2.818 0.000) 3.985 1.701 ( -2.034 -2.034 0.000) 2.877 1.705 ( -1.683 -1.683 0.000) 2.380 1.720 ( 1.713 1.713 0.000) 2.422 1.729 ( -3.307 -3.307 0.000) 4.677 1.751 ( -2.267 -2.267 0.000) 3.206 1.753 ( -4.483 -4.483 0.000) 6.341 1.763 ( -3.158 -3.158 0.000) 4.467 1.784 ( -2.984 -2.984 0.000) 4.221 1.811 ( -3.509 -3.509 0.000) 4.962 1.832 ( -1.900 -1.900 0.000) 2.687 1.861 ( -0.583 -0.583 0.000) 0.825 1.905 ( 0.648 0.648 0.000) 0.916 1.927 ( 0.801 0.801 0.000) 1.133 2.232 ( -1.811 -1.811 0.000) 2.561 2.241 ( -0.902 -0.902 0.000) 1.275 2.260 ( 0.046 0.046 0.000) 0.065 2.281 ( 0.411 0.411 0.000) 0.581 2.290 ( -0.586 -0.586 0.000) 0.829 2.307 ( -3.677 -3.677 0.000) 5.200 2.332 ( -0.726 -0.726 0.000) 1.027 2.356 ( -2.117 -2.117 0.000) 2.994 2.373 ( -0.953 -0.953 0.000) 1.347 2.401 ( -2.376 -2.376 0.000) 3.360 2.428 ( -0.631 -0.631 0.000) 0.893 2.433 ( -2.465 -2.465 0.000) 3.486 2.443 ( 0.822 0.822 0.000) 1.163 2.446 ( -2.854 -2.854 0.000) 4.036 2.457 ( 0.078 0.078 0.000) 0.111 2.479 ( 1.474 1.474 0.000) 2.085 2.492 ( -0.699 -0.699 0.000) 0.989 2.505 ( 2.452 2.452 0.000) 3.468 2.511 ( -1.017 -1.017 0.000) 1.438 2.528 ( 2.392 2.392 0.000) 3.382 2.536 ( 0.898 0.898 0.000) 1.270 2.542 ( 0.388 0.388 0.000) 0.548 2.549 ( 1.440 1.440 0.000) 2.036 2.598 ( -0.638 -0.638 0.000) 0.902 2.602 ( 2.304 2.304 0.000) 3.258 2.617 ( -0.536 -0.536 0.000) 0.758 2.646 ( 0.213 0.213 0.000) 0.301 2.668 ( 1.276 1.276 0.000) 1.805 2.673 ( 0.003 0.003 0.000) 0.004 2.700 ( -1.135 -1.135 0.000) 1.605 2.717 ( 1.380 1.380 0.000) 1.952 2.719 ( -0.368 -0.368 0.000) 0.521 2.722 ( 0.311 0.311 0.000) 0.440 2.734 ( 0.260 0.260 0.000) 0.368 2.751 ( 0.412 0.412 0.000) 0.582 2.752 ( 0.057 0.057 0.000) 0.081 2.766 ( -1.789 -1.789 0.000) 2.530 2.771 ( 0.506 0.506 0.000) 0.716 2.794 ( 1.208 1.208 0.000) 1.709 2.800 ( -0.372 -0.372 0.000) 0.526 2.815 ( 0.429 0.429 0.000) 0.607 2.819 ( -0.126 -0.126 0.000) 0.178 2.842 ( 0.736 0.736 0.000) 1.041 2.844 ( 1.696 1.696 0.000) 2.398 2.863 ( 0.727 0.727 0.000) 1.029 2.893 ( 0.289 0.289 0.000) 0.409 2.902 ( 2.509 2.509 0.000) 3.548 2.928 ( 0.437 0.437 0.000) 0.618 2.945 ( 0.201 0.201 0.000) 0.284 2.963 ( 1.556 1.556 0.000) 2.200 2.965 ( 1.007 1.007 0.000) 1.424 2.984 ( -1.198 -1.198 0.000) 1.695 2.995 ( 0.918 0.918 0.000) 1.299 2.998 ( 1.208 1.208 0.000) 1.708 3.008 ( -0.953 -0.953 0.000) 1.347 3.046 ( 0.134 0.134 0.000) 0.189 3.053 ( 2.416 2.416 0.000) 3.417 3.067 ( 0.489 0.489 0.000) 0.691 3.082 ( -0.464 -0.464 0.000) 0.656 3.108 ( 1.710 1.710 0.000) 2.418 3.114 ( 1.229 1.229 0.000) 1.738 3.115 ( 0.083 0.083 0.000) 0.118 3.129 ( 0.893 0.893 0.000) 1.262 3.157 ( -0.294 -0.294 0.000) 0.415 3.194 ( -1.495 -1.495 0.000) 2.114 3.239 ( -2.191 -2.191 0.000) 3.098 3.245 ( -0.988 -0.988 0.000) 1.397 3.263 ( -0.208 -0.208 0.000) 0.294 3.265 ( -0.674 -0.674 0.000) 0.952 3.269 ( -0.845 -0.845 0.000) 1.194 3.288 ( 0.830 0.830 0.000) 1.174 3.324 ( -1.269 -1.269 0.000) 1.795 3.326 ( 0.703 0.703 0.000) 0.994 3.344 ( -0.700 -0.700 0.000) 0.990 3.354 ( 1.077 1.077 0.000) 1.524 3.380 ( 0.992 0.992 0.000) 1.403 3.401 ( -1.046 -1.046 0.000) 1.479 3.403 ( -0.682 -0.682 0.000) 0.964 3.433 ( -3.183 -3.183 0.000) 4.501 3.454 ( -1.773 -1.773 0.000) 2.507 3.463 ( -0.150 -0.150 0.000) 0.212 3.471 ( -0.465 -0.465 0.000) 0.658 3.481 ( -0.817 -0.817 0.000) 1.155 3.491 ( -0.460 -0.460 0.000) 0.650 3.504 ( -0.597 -0.597 0.000) 0.844 3.506 ( 0.328 0.328 0.000) 0.463 3.537 ( -0.922 -0.922 0.000) 1.304 3.538 ( 0.278 0.278 0.000) 0.393 3.551 ( -0.616 -0.616 0.000) 0.872 3.578 ( -1.790 -1.790 0.000) 2.531 3.584 ( 0.083 0.083 0.000) 0.117 3.605 ( 0.265 0.265 0.000) 0.375 3.617 ( 1.503 1.503 0.000) 2.126 3.621 ( -0.626 -0.626 0.000) 0.885 3.679 ( -0.208 -0.208 0.000) 0.294 3.686 ( 0.374 0.374 0.000) 0.528 3.693 ( 0.569 0.569 0.000) 0.805 3.705 ( -0.293 -0.293 0.000) 0.414 3.719 ( -0.013 -0.013 0.000) 0.018 3.719 ( 0.614 0.614 0.000) 0.868 3.746 ( 0.260 0.260 0.000) 0.367 3.759 ( -0.921 -0.921 0.000) 1.303 3.760 ( -0.015 -0.015 0.000) 0.022 3.777 ( 0.227 0.227 0.000) 0.321 3.789 ( -0.104 -0.104 0.000) 0.147 3.795 ( -0.127 -0.127 0.000) 0.180 3.827 ( 0.555 0.555 0.000) 0.785 3.836 ( -0.248 -0.248 0.000) 0.350 3.849 ( 1.091 1.091 0.000) 1.543 3.867 ( 2.443 2.443 0.000) 3.455 3.928 ( -0.311 -0.311 0.000) 0.439 3.932 ( 0.136 0.136 0.000) 0.192 3.940 ( -0.276 -0.276 0.000) 0.391 3.960 ( 0.402 0.402 0.000) 0.568 3.963 ( 0.995 0.995 0.000) 1.407 3.984 ( 1.968 1.968 0.000) 2.782 3.988 ( 1.710 1.710 0.000) 2.419 3.995 ( 2.071 2.071 0.000) 2.929 4.007 ( -1.045 -1.045 0.000) 1.478 4.007 ( 1.933 1.933 0.000) 2.733 4.040 ( -1.013 -1.013 0.000) 1.433 4.051 ( -0.121 -0.121 0.000) 0.172 4.058 ( 0.084 0.084 0.000) 0.118 4.074 ( 0.258 0.258 0.000) 0.365 4.078 ( 0.453 0.453 0.000) 0.641 4.095 ( 0.933 0.933 0.000) 1.319 4.104 ( 0.267 0.267 0.000) 0.378 4.116 ( 1.792 1.792 0.000) 2.534 4.130 ( 1.387 1.387 0.000) 1.961 4.163 ( 1.286 1.286 0.000) 1.819 4.184 ( 2.590 2.590 0.000) 3.663 4.209 ( -1.882 -1.882 0.000) 2.662 4.287 ( -2.578 -2.578 0.000) 3.646 4.299 ( -2.065 -2.065 0.000) 2.920 4.323 ( -1.195 -1.195 0.000) 1.690 4.397 ( -3.394 -3.394 0.000) 4.799 6.230 ( 0.632 0.632 0.000) 0.893 6.237 ( 0.127 0.127 0.000) 0.180 6.237 ( 0.083 0.083 0.000) 0.117 6.247 ( -0.041 -0.041 0.000) 0.058 6.249 ( 0.074 0.074 0.000) 0.105 6.250 ( 0.041 0.041 0.000) 0.058 6.319 ( 0.096 0.096 0.000) 0.135 6.322 ( -0.048 -0.048 0.000) 0.068 7.848 ( 0.587 0.587 0.000) 0.830 7.866 ( 1.565 1.565 0.000) 2.214 7.901 ( 0.802 0.802 0.000) 1.134 7.997 ( -1.172 -1.172 0.000) 1.657 7.999 ( -0.994 -0.994 0.000) 1.405 8.016 ( -0.807 -0.807 0.000) 1.141 8.052 ( -0.193 -0.193 0.000) 0.273 8.068 ( 1.417 1.417 0.000) 2.004 8.075 ( 1.235 1.235 0.000) 1.746 8.096 ( 2.385 2.385 0.000) 3.373 8.114 ( 1.612 1.612 0.000) 2.279 8.129 ( -0.990 -0.990 0.000) 1.400 8.143 ( -0.281 -0.281 0.000) 0.397 8.148 ( -0.774 -0.774 0.000) 1.095 8.208 ( -0.928 -0.928 0.000) 1.312 8.212 ( -0.629 -0.629 0.000) 0.889 8.244 ( -0.099 -0.099 0.000) 0.140 8.263 ( 1.724 1.724 0.000) 2.439 8.294 ( 0.719 0.719 0.000) 1.016 8.313 ( 1.554 1.554 0.000) 2.197 8.446 ( -2.037 -2.037 0.000) 2.881 8.459 ( -1.813 -1.813 0.000) 2.565 8.467 ( -1.622 -1.622 0.000) 2.294 8.495 ( -1.419 -1.419 0.000) 2.007 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 7.658 0.000) 7.658 0.652 ( -0.000 6.756 0.000) 6.756 0.770 ( 0.000 19.060 0.000) 19.060 0.802 ( -0.000 18.162 0.000) 18.162 0.929 ( 0.000 -5.461 0.000) 5.461 1.025 ( 0.000 -9.332 0.000) 9.332 1.083 ( 0.000 9.066 0.000) 9.066 1.176 ( 0.000 0.646 0.000) 0.646 1.188 ( 0.000 2.215 0.000) 2.215 1.207 ( -0.000 0.010 0.000) 0.010 1.210 ( 0.000 0.457 0.000) 0.457 1.232 ( 0.000 2.134 0.000) 2.134 1.234 ( -0.000 1.500 0.000) 1.500 1.269 ( 0.000 1.851 0.000) 1.851 1.283 ( -0.000 1.171 0.000) 1.171 1.295 ( 0.000 1.704 0.000) 1.704 1.322 ( -0.000 4.892 0.000) 4.892 1.333 ( -0.000 4.637 0.000) 4.637 1.345 ( 0.000 2.239 0.000) 2.239 1.354 ( 0.000 1.748 0.000) 1.748 1.432 ( 0.000 0.304 0.000) 0.304 1.437 ( -0.000 -3.041 0.000) 3.041 1.449 ( 0.000 -1.243 0.000) 1.243 1.463 ( 0.000 -1.802 0.000) 1.802 1.481 ( 0.000 2.095 0.000) 2.095 1.491 ( 0.000 -2.562 0.000) 2.562 1.512 ( 0.000 0.936 0.000) 0.936 1.515 ( 0.000 0.845 0.000) 0.845 1.523 ( 0.000 -0.203 0.000) 0.203 1.540 ( 0.000 2.648 0.000) 2.648 1.581 ( 0.000 -1.336 0.000) 1.336 1.615 ( 0.000 -3.388 0.000) 3.388 1.619 ( 0.000 -3.279 0.000) 3.279 1.620 ( 0.000 1.379 0.000) 1.379 1.633 ( -0.211 -4.411 0.000) 4.416 1.634 ( 0.211 -2.847 0.000) 2.855 1.679 ( -0.000 -2.989 0.000) 2.989 1.680 ( 0.000 -3.133 0.000) 3.133 1.726 ( 0.000 -1.829 0.000) 1.829 1.733 ( -0.000 -3.975 0.000) 3.975 1.750 ( 0.000 -1.627 0.000) 1.627 1.765 ( 0.000 0.700 0.000) 0.700 1.766 ( 0.000 -2.531 0.000) 2.531 1.782 ( 0.000 -8.295 0.000) 8.295 1.796 ( 0.000 -1.693 0.000) 1.693 1.872 ( 0.000 -4.610 0.000) 4.610 1.913 ( 0.000 -1.080 0.000) 1.080 1.938 ( 0.000 1.531 0.000) 1.531 2.195 ( 0.000 -0.113 0.000) 0.113 2.214 ( 0.000 0.765 0.000) 0.765 2.258 ( 0.000 -2.277 0.000) 2.277 2.278 ( 0.000 -4.497 0.000) 4.497 2.287 ( 0.000 -1.247 0.000) 1.247 2.291 ( 0.000 -0.183 0.000) 0.183 2.307 ( 0.000 0.443 0.000) 0.443 2.343 ( 0.000 -2.889 0.000) 2.889 2.369 ( 0.000 -1.406 0.000) 1.406 2.382 ( 0.000 -3.038 0.000) 3.038 2.399 ( 0.000 -3.474 0.000) 3.474 2.401 ( 0.000 -2.025 0.000) 2.025 2.427 ( 0.000 -3.165 0.000) 3.165 2.452 ( 0.000 1.280 0.000) 1.280 2.473 ( 0.000 0.306 0.000) 0.306 2.480 ( 0.000 2.652 0.000) 2.652 2.482 ( 0.000 1.418 0.000) 1.418 2.507 ( 0.000 1.970 0.000) 1.970 2.531 ( 0.000 -0.408 0.000) 0.408 2.540 ( 0.000 1.886 0.000) 1.886 2.552 ( 0.000 5.333 0.000) 5.333 2.566 ( 0.000 -0.764 0.000) 0.764 2.596 ( 0.000 0.035 0.000) 0.035 2.604 ( 0.000 0.297 0.000) 0.297 2.620 ( 0.000 -1.861 0.000) 1.861 2.637 ( 0.000 -0.901 0.000) 0.901 2.646 ( 0.000 -0.164 0.000) 0.164 2.654 ( 0.000 -1.901 0.000) 1.901 2.678 ( 0.000 -1.306 0.000) 1.306 2.692 ( 0.000 0.673 0.000) 0.673 2.704 ( -0.000 -0.736 0.000) 0.736 2.728 ( -0.000 -0.341 0.000) 0.341 2.729 ( 0.000 1.173 0.000) 1.173 2.733 ( 0.000 -1.489 0.000) 1.489 2.746 ( 0.000 0.329 0.000) 0.329 2.751 ( 0.000 1.884 0.000) 1.884 2.762 ( 0.000 1.631 0.000) 1.631 2.775 ( 0.000 -1.027 0.000) 1.027 2.787 ( 0.000 2.661 0.000) 2.661 2.804 ( 0.000 2.774 0.000) 2.774 2.808 ( -0.000 0.923 0.000) 0.923 2.824 ( 0.000 1.537 0.000) 1.537 2.848 ( 0.000 2.262 0.000) 2.262 2.854 ( 0.000 0.798 0.000) 0.798 2.876 ( 0.000 1.181 0.000) 1.181 2.894 ( 0.000 -0.832 0.000) 0.832 2.901 ( -0.000 3.696 0.000) 3.696 2.928 ( 0.000 -3.315 0.000) 3.315 2.948 ( 0.000 -1.673 0.000) 1.673 2.974 ( 0.000 3.985 0.000) 3.985 2.975 ( -0.000 1.378 0.000) 1.378 2.987 ( 0.000 0.719 0.000) 0.719 3.007 ( 0.000 -1.388 0.000) 1.388 3.017 ( 0.000 0.614 0.000) 0.614 3.019 ( -0.000 -0.043 0.000) 0.043 3.037 ( 0.000 -0.175 0.000) 0.175 3.061 ( -0.000 -0.330 0.000) 0.330 3.062 ( 0.000 -1.039 0.000) 1.039 3.101 ( 0.000 2.327 0.000) 2.327 3.109 ( 0.000 3.323 0.000) 3.323 3.126 ( 0.000 0.336 0.000) 0.336 3.140 ( 0.000 2.189 0.000) 2.189 3.150 ( 0.000 -0.448 0.000) 0.448 3.160 ( -0.000 -2.497 0.000) 2.497 3.193 ( 0.000 0.586 0.000) 0.586 3.208 ( 0.000 -2.851 0.000) 2.851 3.225 ( 0.000 -1.754 0.000) 1.754 3.238 ( 0.000 0.166 0.000) 0.166 3.259 ( 0.000 -1.697 0.000) 1.697 3.277 ( 0.000 -0.872 0.000) 0.872 3.298 ( 0.000 1.000 0.000) 1.000 3.310 ( 0.000 0.352 0.000) 0.352 3.332 ( 0.000 -3.641 0.000) 3.641 3.356 ( 0.000 -1.151 0.000) 1.151 3.367 ( 0.000 -0.219 0.000) 0.219 3.378 ( 0.000 0.138 0.000) 0.138 3.386 ( 0.000 -2.015 0.000) 2.015 3.392 ( 0.000 -0.083 0.000) 0.083 3.403 ( -0.000 -2.504 0.000) 2.504 3.425 ( 0.000 -0.607 0.000) 0.607 3.462 ( 0.000 0.391 0.000) 0.391 3.470 ( 0.000 0.630 0.000) 0.630 3.472 ( -0.000 -0.079 0.000) 0.079 3.477 ( 0.000 -0.030 0.000) 0.030 3.496 ( 0.000 0.132 0.000) 0.132 3.522 ( 0.000 -0.867 0.000) 0.867 3.522 ( 0.000 0.720 0.000) 0.720 3.541 ( 0.000 -1.277 0.000) 1.277 3.545 ( -0.000 -0.670 0.000) 0.670 3.547 ( 0.000 0.320 0.000) 0.320 3.588 ( 0.000 -0.957 0.000) 0.957 3.600 ( 0.000 -1.387 0.000) 1.387 3.623 ( 0.000 1.180 0.000) 1.180 3.640 ( 0.000 2.393 0.000) 2.393 3.672 ( 0.000 -0.286 0.000) 0.286 3.683 ( 0.000 0.239 0.000) 0.239 3.697 ( 0.000 0.721 0.000) 0.721 3.705 ( 0.000 0.407 0.000) 0.407 3.717 ( 0.000 -1.389 0.000) 1.389 3.742 ( 0.000 0.178 0.000) 0.178 3.743 ( 0.000 -1.955 0.000) 1.955 3.750 ( -0.000 -1.437 0.000) 1.437 3.764 ( -0.000 1.102 0.000) 1.102 3.771 ( 0.000 -0.447 0.000) 0.447 3.785 ( 0.000 -0.012 0.000) 0.012 3.786 ( -0.000 -0.685 0.000) 0.685 3.830 ( 0.000 0.806 0.000) 0.806 3.842 ( 0.000 0.278 0.000) 0.278 3.875 ( 0.000 4.064 0.000) 4.064 3.893 ( 0.000 4.769 0.000) 4.769 3.908 ( 0.000 0.490 0.000) 0.490 3.934 ( 0.000 1.069 0.000) 1.069 3.953 ( 0.000 -1.601 0.000) 1.601 3.971 ( -0.000 -0.572 0.000) 0.572 3.972 ( 0.000 0.608 0.000) 0.608 3.991 ( 0.000 -1.191 0.000) 1.191 4.007 ( 0.000 2.961 0.000) 2.961 4.018 ( 0.000 -0.233 0.000) 0.233 4.023 ( 0.000 2.590 0.000) 2.590 4.024 ( -0.000 2.935 0.000) 2.935 4.028 ( -0.000 -0.796 0.000) 0.796 4.048 ( -0.000 -0.447 0.000) 0.447 4.053 ( 0.000 1.083 0.000) 1.083 4.056 ( 0.000 1.317 0.000) 1.317 4.077 ( 0.000 2.447 0.000) 2.447 4.083 ( 0.000 1.827 0.000) 1.827 4.127 ( 0.000 -2.197 0.000) 2.197 4.152 ( 0.000 1.574 0.000) 1.574 4.173 ( 0.000 0.014 0.000) 0.014 4.177 ( -0.000 -2.299 0.000) 2.299 4.193 ( 0.000 -1.481 0.000) 1.481 4.232 ( 0.000 0.405 0.000) 0.405 4.238 ( -0.000 -1.188 0.000) 1.188 4.251 ( -0.000 -0.109 0.000) 0.109 4.331 ( 0.000 -2.887 0.000) 2.887 4.333 ( -0.000 -2.743 0.000) 2.743 6.237 ( 0.000 0.223 0.000) 0.223 6.237 ( 0.000 0.264 0.000) 0.264 6.244 ( -0.000 0.106 0.000) 0.106 6.244 ( 0.000 0.115 0.000) 0.115 6.250 ( 0.000 0.049 0.000) 0.049 6.250 ( 0.000 0.097 0.000) 0.097 6.321 ( -0.063 0.058 0.000) 0.086 6.321 ( 0.063 0.058 0.000) 0.086 7.856 ( 0.000 0.497 0.000) 0.497 7.878 ( 0.000 2.695 0.000) 2.695 7.938 ( -0.000 -1.154 0.000) 1.154 7.958 ( 0.000 -0.131 0.000) 0.131 7.995 ( 0.000 -2.040 0.000) 2.040 8.007 ( 0.000 -0.433 0.000) 0.433 8.048 ( 0.000 -0.219 0.000) 0.219 8.096 ( 0.000 0.330 0.000) 0.330 8.104 ( -0.000 -0.288 0.000) 0.288 8.108 ( 0.000 1.115 0.000) 1.115 8.113 ( -0.000 0.641 0.000) 0.641 8.114 ( -0.000 3.975 0.000) 3.975 8.146 ( 0.000 2.068 0.000) 2.068 8.151 ( -0.000 2.015 0.000) 2.015 8.187 ( 0.000 -1.630 0.000) 1.630 8.214 ( 0.000 -1.366 0.000) 1.366 8.230 ( 0.000 1.021 0.000) 1.021 8.271 ( 0.000 2.520 0.000) 2.520 8.322 ( 0.000 -1.196 0.000) 1.196 8.341 ( 0.000 0.755 0.000) 0.755 8.416 ( 0.000 -1.835 0.000) 1.835 8.419 ( 0.000 -1.573 0.000) 1.573 8.458 ( 0.000 -4.156 0.000) 4.156 8.482 ( 0.000 -1.711 0.000) 1.711 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.000 0.000 0.000) 0.000 0.775 ( 0.000 0.000 0.000) 0.000 0.799 ( -0.000 -0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.103 ( -0.000 -0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.203 ( -0.000 -0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.318 ( -0.000 -0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.327 ( -0.000 -0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.388 ( -0.000 -0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.450 ( -0.000 -0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.488 ( -0.000 -0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.586 ( -0.000 -0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.793 ( -0.000 -0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.332 ( -0.000 -0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.542 ( -0.000 -0.000 0.000) 0.000 2.542 ( -0.000 -0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.624 ( -0.000 -0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.633 ( -0.000 -0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.962 ( -0.000 -0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.059 ( -0.000 -0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.190 ( -0.000 -0.000 0.000) 0.000 3.190 ( -0.000 -0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.471 ( -0.000 -0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.528 ( -0.000 -0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.695 ( -0.000 -0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.724 ( -0.000 -0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.766 ( -0.000 -0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.928 ( -0.000 -0.000 0.000) 0.000 3.932 ( -0.000 -0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.989 ( -0.000 -0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.002 ( -0.000 -0.000 0.000) 0.000 4.039 ( -0.000 -0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 4.216 ( -0.000 -0.000 0.000) 0.000 4.239 ( -0.000 -0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.927 ( 0.000 0.000 0.000) 0.000 7.927 ( 0.000 0.000 0.000) 0.000 7.949 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.002 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.100 ( 0.000 0.000 0.000) 0.000 8.100 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 8.122 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.172 ( 0.000 0.000 0.000) 0.000 8.172 ( 0.000 0.000 0.000) 0.000 8.178 ( 0.000 0.000 0.000) 0.000 8.187 ( -0.000 -0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 8.362 ( 0.000 0.000 0.000) 0.000 8.388 ( 0.000 0.000 0.000) 0.000 8.396 ( -0.000 -0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.464 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 10.780 10.780 10.780) 18.671 0.647 ( 10.780 10.780 10.780) 18.671 0.931 ( 2.858 2.858 2.858) 4.950 0.931 ( 2.858 2.858 2.858) 4.950 0.938 ( 13.252 13.252 13.252) 22.954 0.966 ( 3.889 3.889 3.889) 6.736 0.989 ( 5.203 5.203 5.203) 9.011 1.041 ( 3.687 3.687 3.687) 6.386 1.041 ( 3.687 3.687 3.687) 6.386 1.161 ( 0.110 0.110 0.110) 0.190 1.161 ( 0.110 0.110 0.110) 0.190 1.192 ( -0.178 -0.178 -0.178) 0.309 1.237 ( 1.263 1.263 1.263) 2.187 1.237 ( 1.263 1.263 1.263) 2.187 1.246 ( 0.424 0.424 0.424) 0.734 1.257 ( 1.781 1.781 1.781) 3.084 1.317 ( 2.598 2.598 2.598) 4.501 1.317 ( 2.598 2.598 2.598) 4.501 1.397 ( 1.900 1.900 1.900) 3.292 1.407 ( 0.166 0.166 0.166) 0.287 1.407 ( 0.166 0.166 0.166) 0.287 1.483 ( -1.519 -1.519 -1.519) 2.631 1.483 ( -1.519 -1.519 -1.519) 2.631 1.502 ( 0.477 0.477 0.477) 0.826 1.505 ( -1.496 -1.496 -1.496) 2.590 1.505 ( -1.496 -1.496 -1.496) 2.590 1.551 ( -1.868 -1.868 -1.868) 3.235 1.568 ( -1.170 -1.170 -1.170) 2.027 1.568 ( -1.170 -1.170 -1.170) 2.027 1.603 ( 0.928 0.928 0.928) 1.608 1.604 ( -1.665 -1.665 -1.665) 2.884 1.604 ( -1.665 -1.665 -1.665) 2.884 1.625 ( -3.320 -3.320 -3.320) 5.751 1.625 ( -3.320 -3.320 -3.320) 5.751 1.627 ( -2.642 -2.642 -2.642) 4.576 1.684 ( -1.535 -1.535 -1.535) 2.659 1.684 ( -1.535 -1.535 -1.535) 2.659 1.706 ( -2.198 -2.198 -2.198) 3.806 1.730 ( 0.716 0.716 0.716) 1.241 1.735 ( -2.989 -2.989 -2.989) 5.177 1.735 ( -2.989 -2.989 -2.989) 5.177 1.770 ( -1.291 -1.291 -1.291) 2.236 1.793 ( -1.745 -1.745 -1.745) 3.022 1.800 ( -1.733 -1.733 -1.733) 3.002 1.803 ( -2.615 -2.615 -2.615) 4.529 1.803 ( -2.615 -2.615 -2.615) 4.529 1.863 ( -1.740 -1.740 -1.740) 3.013 1.863 ( -1.740 -1.740 -1.740) 3.013 2.246 ( -0.238 -0.238 -0.238) 0.412 2.246 ( -0.238 -0.238 -0.238) 0.412 2.265 ( -0.277 -0.277 -0.277) 0.480 2.265 ( -0.277 -0.277 -0.277) 0.480 2.301 ( -0.413 -0.413 -0.413) 0.715 2.306 ( -1.208 -1.208 -1.208) 2.091 2.306 ( -1.208 -1.208 -1.208) 2.091 2.321 ( -2.272 -2.272 -2.272) 3.936 2.357 ( -1.670 -1.670 -1.670) 2.893 2.357 ( -1.670 -1.670 -1.670) 2.893 2.385 ( -2.222 -2.222 -2.222) 3.848 2.412 ( -2.405 -2.405 -2.405) 4.165 2.425 ( -1.614 -1.614 -1.614) 2.796 2.425 ( -1.614 -1.614 -1.614) 2.796 2.448 ( -2.560 -2.560 -2.560) 4.434 2.448 ( -2.560 -2.560 -2.560) 4.434 2.509 ( 2.133 2.133 2.133) 3.694 2.509 ( 2.133 2.133 2.133) 3.694 2.527 ( 1.112 1.112 1.112) 1.926 2.538 ( 1.466 1.466 1.466) 2.539 2.538 ( 1.466 1.466 1.466) 2.539 2.571 ( 1.876 1.876 1.876) 3.250 2.575 ( 0.677 0.677 0.677) 1.173 2.575 ( 0.677 0.677 0.677) 1.173 2.610 ( 0.586 0.586 0.586) 1.016 2.648 ( 0.052 0.052 0.052) 0.090 2.660 ( -0.931 -0.931 -0.931) 1.613 2.660 ( -0.931 -0.931 -0.931) 1.613 2.680 ( 1.440 1.440 1.440) 2.494 2.680 ( 1.440 1.440 1.440) 2.494 2.711 ( -0.610 -0.610 -0.610) 1.057 2.711 ( -0.610 -0.610 -0.610) 1.057 2.730 ( 0.475 0.475 0.475) 0.822 2.730 ( 0.475 0.475 0.475) 0.822 2.736 ( 0.838 0.838 0.838) 1.452 2.753 ( 0.512 0.512 0.512) 0.887 2.785 ( 0.337 0.337 0.337) 0.583 2.785 ( 0.337 0.337 0.337) 0.583 2.794 ( 0.886 0.886 0.886) 1.535 2.812 ( 0.175 0.175 0.175) 0.303 2.812 ( 0.175 0.175 0.175) 0.303 2.830 ( 1.487 1.487 1.487) 2.576 2.879 ( 1.303 1.303 1.303) 2.257 2.879 ( 1.303 1.303 1.303) 2.257 2.886 ( 0.907 0.907 0.907) 1.570 2.923 ( -1.870 -1.870 -1.870) 3.239 2.929 ( 1.034 1.034 1.034) 1.790 2.929 ( 1.034 1.034 1.034) 1.790 2.950 ( 0.943 0.943 0.943) 1.633 2.950 ( 0.943 0.943 0.943) 1.633 2.966 ( -1.203 -1.203 -1.203) 2.084 2.989 ( 1.741 1.741 1.741) 3.016 3.000 ( -0.366 -0.366 -0.366) 0.633 3.017 ( 0.455 0.455 0.455) 0.789 3.017 ( 0.455 0.455 0.455) 0.789 3.032 ( 1.139 1.139 1.139) 1.973 3.032 ( 1.139 1.139 1.139) 1.973 3.051 ( -0.906 -0.906 -0.906) 1.569 3.096 ( -1.016 -1.016 -1.016) 1.760 3.112 ( 1.087 1.087 1.087) 1.883 3.112 ( 1.087 1.087 1.087) 1.883 3.133 ( -1.752 -1.752 -1.752) 3.035 3.154 ( 1.628 1.628 1.628) 2.820 3.154 ( 1.628 1.628 1.628) 2.820 3.190 ( -1.209 -1.209 -1.209) 2.093 3.190 ( -1.209 -1.209 -1.209) 2.093 3.236 ( -1.219 -1.219 -1.219) 2.111 3.236 ( -1.219 -1.219 -1.219) 2.111 3.276 ( 0.004 0.004 0.004) 0.008 3.284 ( 0.074 0.074 0.074) 0.129 3.284 ( 0.074 0.074 0.074) 0.129 3.313 ( -0.614 -0.614 -0.614) 1.063 3.317 ( -0.400 -0.400 -0.400) 0.693 3.345 ( -0.386 -0.386 -0.386) 0.669 3.345 ( -0.386 -0.386 -0.386) 0.669 3.381 ( -1.791 -1.791 -1.791) 3.103 3.381 ( -1.791 -1.791 -1.791) 3.103 3.384 ( 1.428 1.428 1.428) 2.473 3.431 ( -1.309 -1.309 -1.309) 2.267 3.431 ( -1.309 -1.309 -1.309) 2.267 3.460 ( -0.319 -0.319 -0.319) 0.553 3.460 ( -0.319 -0.319 -0.319) 0.553 3.496 ( 0.065 0.065 0.065) 0.113 3.496 ( 0.065 0.065 0.065) 0.113 3.498 ( 0.309 0.309 0.309) 0.535 3.506 ( -0.884 -0.884 -0.884) 1.531 3.533 ( -0.899 -0.899 -0.899) 1.557 3.539 ( -0.020 -0.020 -0.020) 0.034 3.539 ( -0.020 -0.020 -0.020) 0.034 3.568 ( -0.867 -0.867 -0.867) 1.502 3.581 ( -0.150 -0.150 -0.150) 0.260 3.622 ( 0.920 0.920 0.920) 1.593 3.622 ( 0.920 0.920 0.920) 1.593 3.625 ( -0.229 -0.229 -0.229) 0.397 3.669 ( -0.870 -0.870 -0.870) 1.507 3.669 ( -0.870 -0.870 -0.870) 1.507 3.693 ( -0.516 -0.516 -0.516) 0.893 3.693 ( -0.516 -0.516 -0.516) 0.893 3.705 ( -0.080 -0.080 -0.080) 0.138 3.709 ( -0.388 -0.388 -0.388) 0.672 3.739 ( -1.230 -1.230 -1.230) 2.130 3.739 ( -1.230 -1.230 -1.230) 2.130 3.775 ( -0.715 -0.715 -0.715) 1.238 3.775 ( -0.715 -0.715 -0.715) 1.238 3.798 ( 1.057 1.057 1.057) 1.831 3.810 ( 1.780 1.780 1.780) 3.082 3.852 ( 1.602 1.602 1.602) 2.775 3.852 ( 1.602 1.602 1.602) 2.775 3.872 ( 1.966 1.966 1.966) 3.406 3.872 ( 1.966 1.966 1.966) 3.406 3.947 ( 0.296 0.296 0.296) 0.513 3.949 ( 0.771 0.771 0.771) 1.336 3.949 ( 0.771 0.771 0.771) 1.336 3.972 ( 0.896 0.896 0.896) 1.552 3.991 ( 1.347 1.347 1.347) 2.333 3.991 ( 1.347 1.347 1.347) 2.333 3.995 ( 1.265 1.265 1.265) 2.191 3.995 ( 1.265 1.265 1.265) 2.191 4.014 ( -0.083 -0.083 -0.083) 0.143 4.026 ( 1.175 1.175 1.175) 2.035 4.056 ( -0.073 -0.073 -0.073) 0.127 4.056 ( -0.073 -0.073 -0.073) 0.127 4.068 ( 0.149 0.149 0.149) 0.258 4.088 ( 0.416 0.416 0.416) 0.721 4.088 ( 0.416 0.416 0.416) 0.721 4.092 ( -0.042 -0.042 -0.042) 0.074 4.111 ( 0.540 0.540 0.540) 0.936 4.111 ( 0.540 0.540 0.540) 0.936 4.113 ( 1.547 1.547 1.547) 2.679 4.182 ( 0.496 0.496 0.496) 0.860 4.182 ( 0.496 0.496 0.496) 0.860 4.184 ( -1.808 -1.808 -1.808) 3.131 4.277 ( -1.744 -1.744 -1.744) 3.021 4.277 ( -1.744 -1.744 -1.744) 3.021 4.304 ( -1.486 -1.486 -1.486) 2.574 4.363 ( -3.059 -3.059 -3.059) 5.299 6.237 ( 0.518 0.518 0.518) 0.896 6.239 ( 0.159 0.159 0.159) 0.275 6.239 ( 0.159 0.159 0.159) 0.275 6.247 ( 0.018 0.018 0.018) 0.032 6.250 ( 0.056 0.056 0.056) 0.097 6.250 ( 0.056 0.056 0.056) 0.097 6.320 ( 0.101 0.101 0.101) 0.174 6.322 ( 0.010 0.010 0.010) 0.018 7.873 ( 1.209 1.209 1.209) 2.093 7.873 ( 1.209 1.209 1.209) 2.093 7.898 ( 0.477 0.477 0.477) 0.826 7.986 ( -0.854 -0.854 -0.854) 1.479 7.986 ( -0.854 -0.854 -0.854) 1.479 8.004 ( -1.057 -1.057 -1.057) 1.832 8.080 ( 1.268 1.268 1.268) 2.196 8.080 ( 1.268 1.268 1.268) 2.196 8.111 ( 1.059 1.059 1.059) 1.834 8.111 ( 1.059 1.059 1.059) 1.834 8.118 ( 2.103 2.103 2.103) 3.642 8.119 ( 0.043 0.043 0.043) 0.074 8.138 ( -0.605 -0.605 -0.605) 1.048 8.138 ( -0.605 -0.605 -0.605) 1.048 8.207 ( -0.531 -0.531 -0.531) 0.920 8.207 ( -0.531 -0.531 -0.531) 0.920 8.258 ( 0.623 0.623 0.623) 1.080 8.282 ( 1.300 1.300 1.300) 2.252 8.301 ( 0.386 0.386 0.386) 0.668 8.301 ( 0.386 0.386 0.386) 0.668 8.429 ( -2.125 -2.125 -2.125) 3.680 8.445 ( -1.606 -1.606 -1.606) 2.782 8.445 ( -1.606 -1.606 -1.606) 2.782 8.460 ( -2.172 -2.172 -2.172) 3.762 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -7.825 10.013 10.013) 16.178 0.789 ( 7.825 10.013 10.013) 16.178 0.869 ( -8.650 10.800 10.800) 17.552 0.869 ( 8.650 10.800 10.800) 17.552 1.041 ( -0.019 2.849 2.849) 4.029 1.041 ( 0.019 2.849 2.849) 4.029 1.097 ( -0.002 -0.187 -0.187) 0.264 1.097 ( 0.002 -0.187 -0.187) 0.264 1.201 ( -0.011 -0.086 -0.086) 0.122 1.201 ( 0.011 -0.086 -0.086) 0.122 1.230 ( -1.030 1.202 1.202) 1.987 1.230 ( 1.030 1.202 1.202) 1.987 1.267 ( -1.554 1.283 1.283) 2.389 1.267 ( 1.554 1.283 1.283) 2.389 1.301 ( -6.478 1.240 1.240) 6.711 1.301 ( 6.478 1.240 1.240) 6.711 1.346 ( -6.286 -0.151 -0.151) 6.289 1.346 ( 6.286 -0.151 -0.151) 6.289 1.377 ( -10.115 2.667 2.667) 10.795 1.377 ( 10.115 2.667 2.667) 10.795 1.403 ( -2.381 -1.073 -1.073) 2.824 1.403 ( 2.381 -1.073 -1.073) 2.824 1.464 ( -0.043 0.353 0.353) 0.502 1.464 ( 0.043 0.353 0.353) 0.502 1.475 ( -2.708 -0.005 -0.005) 2.708 1.475 ( 2.708 -0.005 -0.005) 2.708 1.520 ( -1.260 -0.124 -0.124) 1.272 1.520 ( 1.260 -0.124 -0.124) 1.272 1.552 ( -0.325 1.204 1.204) 1.733 1.552 ( 0.325 1.204 1.204) 1.733 1.580 ( -0.424 -3.011 -3.011) 4.279 1.580 ( 0.424 -3.011 -3.011) 4.279 1.604 ( -2.089 -0.769 -0.769) 2.355 1.604 ( 2.089 -0.769 -0.769) 2.355 1.626 ( -1.506 -0.357 -0.357) 1.589 1.626 ( 1.506 -0.357 -0.357) 1.589 1.666 ( -2.923 -1.800 -1.800) 3.876 1.666 ( 2.923 -1.800 -1.800) 3.876 1.706 ( -1.514 -3.208 -3.208) 4.782 1.706 ( 1.514 -3.208 -3.208) 4.782 1.730 ( -1.178 -1.221 -1.221) 2.090 1.730 ( 1.178 -1.221 -1.221) 2.090 1.761 ( -1.063 -1.459 -1.459) 2.321 1.761 ( 1.063 -1.459 -1.459) 2.321 1.816 ( -0.301 -3.379 -3.379) 4.788 1.816 ( 0.301 -3.379 -3.379) 4.788 1.853 ( -0.596 -3.907 -3.907) 5.557 1.853 ( 0.596 -3.907 -3.907) 5.557 2.219 ( -0.000 0.869 0.869) 1.230 2.219 ( 0.000 0.869 0.869) 1.230 2.275 ( -0.198 -0.405 -0.405) 0.606 2.275 ( 0.198 -0.405 -0.405) 0.606 2.289 ( -0.196 -1.148 -1.148) 1.636 2.289 ( 0.196 -1.148 -1.148) 1.636 2.302 ( -0.002 -0.949 -0.949) 1.342 2.302 ( 0.002 -0.949 -0.949) 1.342 2.331 ( -0.683 -1.950 -1.950) 2.841 2.331 ( 0.683 -1.950 -1.950) 2.841 2.375 ( -1.278 -2.388 -2.388) 3.610 2.375 ( 1.278 -2.388 -2.388) 3.610 2.403 ( -0.004 -2.693 -2.693) 3.809 2.403 ( 0.004 -2.693 -2.693) 3.809 2.434 ( -0.587 -3.035 -3.035) 4.333 2.434 ( 0.587 -3.035 -3.035) 4.333 2.528 ( -0.135 2.180 2.180) 3.086 2.528 ( 0.135 2.180 2.180) 3.086 2.548 ( -0.893 1.574 1.574) 2.399 2.548 ( 0.893 1.574 1.574) 2.399 2.574 ( -0.328 1.085 1.085) 1.569 2.574 ( 0.328 1.085 1.085) 1.569 2.602 ( -0.595 0.018 0.018) 0.596 2.602 ( 0.595 0.018 0.018) 0.596 2.626 ( -0.773 -0.396 -0.396) 0.955 2.626 ( 0.773 -0.396 -0.396) 0.955 2.649 ( -0.007 -0.565 -0.565) 0.799 2.649 ( 0.007 -0.565 -0.565) 0.799 2.673 ( -0.175 0.487 0.487) 0.710 2.673 ( 0.175 0.487 0.487) 0.710 2.725 ( -0.340 -0.237 -0.237) 0.478 2.725 ( 0.340 -0.237 -0.237) 0.478 2.745 ( -0.000 0.932 0.932) 1.318 2.745 ( 0.000 0.932 0.932) 1.318 2.769 ( -0.006 1.233 1.233) 1.744 2.769 ( 0.006 1.233 1.233) 1.744 2.779 ( -0.449 -0.048 -0.048) 0.454 2.779 ( 0.449 -0.048 -0.048) 0.454 2.801 ( -0.077 2.582 2.582) 3.652 2.801 ( 0.077 2.582 2.582) 3.652 2.820 ( -0.446 2.148 2.148) 3.070 2.820 ( 0.446 2.148 2.148) 3.070 2.877 ( -1.205 0.515 0.515) 1.408 2.877 ( 1.205 0.515 0.515) 1.408 2.899 ( -0.019 0.490 0.490) 0.693 2.899 ( 0.019 0.490 0.490) 0.693 2.940 ( -0.475 -0.293 -0.293) 0.630 2.940 ( 0.475 -0.293 -0.293) 0.630 2.963 ( -0.359 0.652 0.652) 0.989 2.963 ( 0.359 0.652 0.652) 0.989 2.973 ( -1.231 0.453 0.453) 1.388 2.973 ( 1.231 0.453 0.453) 1.388 3.009 ( -0.971 0.143 0.143) 0.992 3.009 ( 0.971 0.143 0.143) 0.992 3.038 ( -3.150 -0.341 -0.341) 3.187 3.038 ( 3.150 -0.341 -0.341) 3.187 3.061 ( -1.469 0.492 0.492) 1.625 3.061 ( 1.469 0.492 0.492) 1.625 3.091 ( -1.225 -0.087 -0.087) 1.231 3.091 ( 1.225 -0.087 -0.087) 1.231 3.137 ( -0.091 -1.036 -1.036) 1.467 3.137 ( 0.091 -1.036 -1.036) 1.467 3.159 ( -1.652 -1.769 -1.769) 2.998 3.159 ( 1.652 -1.769 -1.769) 2.998 3.178 ( -0.403 1.607 1.607) 2.308 3.178 ( 0.403 1.607 1.607) 2.308 3.230 ( -1.425 0.047 0.047) 1.427 3.230 ( 1.425 0.047 0.047) 1.427 3.266 ( -1.198 -0.827 -0.827) 1.674 3.266 ( 1.198 -0.827 -0.827) 1.674 3.304 ( -0.176 0.313 0.313) 0.477 3.304 ( 0.176 0.313 0.313) 0.477 3.329 ( -1.426 -1.535 -1.535) 2.598 3.329 ( 1.426 -1.535 -1.535) 2.598 3.349 ( -0.008 -1.892 -1.892) 2.675 3.349 ( 0.008 -1.892 -1.892) 2.675 3.378 ( -1.798 -0.581 -0.581) 1.977 3.378 ( 1.798 -0.581 -0.581) 1.977 3.417 ( -0.511 0.238 0.238) 0.612 3.417 ( 0.511 0.238 0.238) 0.612 3.461 ( -0.250 -0.071 -0.071) 0.269 3.461 ( 0.250 -0.071 -0.071) 0.269 3.484 ( -0.119 -0.117 -0.117) 0.204 3.484 ( 0.119 -0.117 -0.117) 0.204 3.501 ( -0.319 -0.120 -0.120) 0.362 3.501 ( 0.319 -0.120 -0.120) 0.362 3.533 ( -1.163 0.093 0.093) 1.170 3.533 ( 1.163 0.093 0.093) 1.170 3.551 ( -0.943 0.362 0.362) 1.073 3.551 ( 0.943 0.362 0.362) 1.073 3.589 ( -1.288 -0.514 -0.514) 1.479 3.589 ( 1.288 -0.514 -0.514) 1.479 3.641 ( -0.243 1.021 1.021) 1.464 3.641 ( 0.243 1.021 1.021) 1.464 3.663 ( -0.098 -1.076 -1.076) 1.525 3.663 ( 0.098 -1.076 -1.076) 1.525 3.686 ( -0.020 -1.097 -1.097) 1.552 3.686 ( 0.020 -1.097 -1.097) 1.552 3.703 ( -0.943 -1.067 -1.067) 1.779 3.703 ( 0.943 -1.067 -1.067) 1.779 3.735 ( -2.204 -1.211 -1.211) 2.791 3.735 ( 2.204 -1.211 -1.211) 2.791 3.756 ( -1.240 -1.706 -1.706) 2.712 3.756 ( 1.240 -1.706 -1.706) 2.712 3.814 ( -0.510 2.858 2.858) 4.073 3.814 ( 0.510 2.858 2.858) 4.073 3.881 ( -0.029 2.072 2.072) 2.930 3.881 ( 0.029 2.072 2.072) 2.930 3.896 ( -0.014 2.495 2.495) 3.528 3.896 ( 0.014 2.495 2.495) 3.528 3.943 ( -0.148 1.849 1.849) 2.620 3.943 ( 0.148 1.849 1.849) 2.620 3.981 ( -0.749 0.431 0.431) 0.966 3.981 ( 0.749 0.431 0.431) 0.966 3.993 ( -1.365 0.526 0.526) 1.554 3.993 ( 1.365 0.526 0.526) 1.554 4.015 ( -0.050 0.936 0.936) 1.325 4.015 ( 0.050 0.936 0.936) 1.325 4.035 ( -0.894 0.358 0.358) 1.027 4.035 ( 0.894 0.358 0.358) 1.027 4.049 ( -1.259 1.185 1.185) 2.096 4.049 ( 1.259 1.185 1.185) 2.096 4.063 ( -0.248 0.589 0.589) 0.869 4.063 ( 0.248 0.589 0.589) 0.869 4.087 ( -0.160 0.934 0.934) 1.331 4.087 ( 0.160 0.934 0.934) 1.331 4.134 ( -0.996 -0.590 -0.590) 1.300 4.134 ( 0.996 -0.590 -0.590) 1.300 4.162 ( -0.012 -0.329 -0.329) 0.465 4.162 ( 0.012 -0.329 -0.329) 0.465 4.188 ( -0.101 -1.798 -1.798) 2.544 4.188 ( 0.101 -1.798 -1.798) 2.544 4.245 ( -0.415 -0.544 -0.544) 0.873 4.245 ( 0.415 -0.544 -0.544) 0.873 4.306 ( -2.184 -2.432 -2.432) 4.075 4.306 ( 2.184 -2.432 -2.432) 4.075 6.240 ( -0.010 0.278 0.278) 0.394 6.240 ( 0.010 0.278 0.278) 0.394 6.246 ( -0.278 0.157 0.157) 0.356 6.246 ( 0.278 0.157 0.157) 0.356 6.251 ( -0.000 0.067 0.067) 0.094 6.251 ( 0.000 0.067 0.067) 0.094 6.322 ( -0.037 0.088 0.088) 0.130 6.322 ( 0.037 0.088 0.088) 0.130 7.882 ( -0.060 1.465 1.465) 2.072 7.882 ( 0.060 1.465 1.465) 2.072 7.941 ( -2.943 -0.287 -0.287) 2.971 7.941 ( 2.943 -0.287 -0.287) 2.971 7.989 ( -0.230 -1.106 -1.106) 1.581 7.989 ( 0.230 -1.106 -1.106) 1.581 8.101 ( -0.042 1.465 1.465) 2.072 8.101 ( 0.042 1.465 1.465) 2.072 8.109 ( -0.183 0.633 0.633) 0.914 8.109 ( 0.183 0.633 0.633) 0.914 8.119 ( -0.017 0.761 0.761) 1.077 8.119 ( 0.017 0.761 0.761) 1.077 8.160 ( -1.011 1.020 1.020) 1.761 8.160 ( 1.011 1.020 1.020) 1.761 8.191 ( -0.584 -0.478 -0.478) 0.893 8.191 ( 0.584 -0.478 -0.478) 0.893 8.268 ( -0.524 1.299 1.299) 1.910 8.268 ( 0.524 1.299 1.299) 1.910 8.327 ( -0.073 -0.354 -0.354) 0.506 8.327 ( 0.073 -0.354 -0.354) 0.506 8.398 ( -0.560 -1.856 -1.856) 2.683 8.398 ( 0.560 -1.856 -1.856) 2.683 8.440 ( -0.048 -2.634 -2.634) 3.726 8.440 ( 0.048 -2.634 -2.634) 3.726 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 0.000 0.000 13.051) 13.051 0.921 ( 0.000 0.000 13.051) 13.051 0.929 ( -0.000 -0.000 11.707) 11.707 0.984 ( -0.000 -0.000 9.904) 9.904 1.089 ( 0.000 0.000 1.651) 1.651 1.089 ( 0.000 0.000 1.651) 1.651 1.119 ( -0.000 -0.000 1.773) 1.773 1.135 ( 0.000 0.000 3.013) 3.013 1.185 ( 0.000 0.000 -1.936) 1.936 1.185 ( 0.000 0.000 -1.936) 1.936 1.255 ( 0.000 0.000 -0.340) 0.340 1.270 ( 0.000 0.000 -1.809) 1.809 1.280 ( 0.000 0.000 -3.346) 3.346 1.307 ( -0.000 -0.000 2.201) 2.201 1.308 ( 0.000 0.000 -2.269) 2.269 1.308 ( 0.000 0.000 -2.269) 2.269 1.343 ( 0.000 0.000 -0.841) 0.841 1.376 ( 0.000 0.000 0.143) 0.143 1.376 ( 0.000 0.000 0.143) 0.143 1.412 ( 0.000 0.000 -5.186) 5.186 1.423 ( -0.000 -0.000 -3.237) 3.237 1.431 ( 0.000 0.000 -0.683) 0.683 1.431 ( 0.000 0.000 -0.683) 0.683 1.484 ( -0.000 -0.000 2.492) 2.492 1.487 ( 0.000 0.000 1.406) 1.406 1.492 ( -0.000 -0.000 3.673) 3.673 1.492 ( 0.000 0.000 3.673) 3.673 1.509 ( 0.000 0.000 -1.243) 1.243 1.523 ( 0.000 0.000 1.013) 1.013 1.554 ( 0.000 0.000 0.754) 0.754 1.554 ( 0.000 0.000 0.754) 0.754 1.556 ( 0.000 0.000 1.488) 1.488 1.564 ( 0.000 0.000 3.237) 3.237 1.591 ( 0.000 0.000 0.460) 0.460 1.591 ( 0.000 0.000 0.460) 0.460 1.593 ( -0.000 -0.000 4.366) 4.366 1.628 ( 0.000 0.000 -2.612) 2.612 1.655 ( 0.000 0.000 0.441) 0.441 1.669 ( 0.000 0.000 -0.750) 0.750 1.683 ( 0.000 0.000 -3.839) 3.839 1.683 ( 0.000 0.000 -3.839) 3.839 1.727 ( 0.000 0.000 -1.664) 1.664 1.727 ( 0.000 0.000 -1.664) 1.664 1.762 ( 0.000 0.000 -1.404) 1.404 1.765 ( -0.000 -0.000 -2.385) 2.385 1.765 ( 0.000 0.000 -2.385) 2.385 1.821 ( 0.000 0.000 -6.824) 6.824 1.844 ( 0.000 0.000 -9.578) 9.578 2.230 ( 0.000 0.000 1.429) 1.429 2.230 ( -0.000 -0.000 1.105) 1.105 2.230 ( -0.000 -0.000 1.105) 1.105 2.234 ( 0.000 0.000 2.452) 2.452 2.288 ( 0.000 0.000 -1.491) 1.491 2.294 ( 0.000 0.000 0.006) 0.006 2.305 ( 0.000 0.000 -1.874) 1.874 2.317 ( -0.000 -0.000 -1.422) 1.422 2.317 ( 0.000 0.000 -1.422) 1.422 2.319 ( 0.000 0.000 -2.307) 2.307 2.327 ( 0.000 0.000 -0.385) 0.385 2.346 ( 0.000 0.000 -1.661) 1.661 2.346 ( 0.000 0.000 -1.661) 1.661 2.376 ( 0.000 0.000 -6.789) 6.789 2.415 ( 0.000 0.000 -5.913) 5.913 2.415 ( 0.000 0.000 -5.913) 5.913 2.558 ( 0.000 0.000 3.151) 3.151 2.558 ( 0.000 0.000 3.151) 3.151 2.561 ( 0.000 0.000 1.509) 1.509 2.564 ( -0.000 -0.000 -0.360) 0.360 2.577 ( -0.000 -0.000 0.228) 0.228 2.600 ( 0.000 0.000 -1.212) 1.212 2.600 ( 0.000 0.000 -1.212) 1.212 2.606 ( -0.000 -0.000 1.984) 1.984 2.607 ( 0.000 0.000 -0.533) 0.533 2.630 ( 0.000 0.000 -0.294) 0.294 2.652 ( 0.000 0.000 1.293) 1.293 2.663 ( 0.000 0.000 0.032) 0.032 2.663 ( 0.000 0.000 0.032) 0.032 2.681 ( 0.000 0.000 -2.564) 2.564 2.706 ( 0.000 0.000 -0.006) 0.006 2.706 ( 0.000 0.000 -0.006) 0.006 2.748 ( 0.000 0.000 4.374) 4.374 2.749 ( 0.000 0.000 1.769) 1.769 2.784 ( 0.000 0.000 1.272) 1.272 2.784 ( 0.000 0.000 1.272) 1.272 2.798 ( 0.000 0.000 5.567) 5.567 2.816 ( 0.000 0.000 1.507) 1.507 2.821 ( 0.000 0.000 0.118) 0.118 2.836 ( -0.000 -0.000 2.837) 2.837 2.836 ( 0.000 0.000 2.837) 2.837 2.866 ( 0.000 0.000 0.277) 0.277 2.880 ( 0.000 0.000 -0.077) 0.077 2.880 ( 0.000 0.000 -0.077) 0.077 2.885 ( 0.000 0.000 1.630) 1.630 2.887 ( 0.000 0.000 0.269) 0.269 2.922 ( 0.000 0.000 -0.543) 0.543 2.948 ( 0.000 0.000 -0.887) 0.887 2.948 ( 0.000 0.000 -0.887) 0.887 2.969 ( 0.000 0.000 0.265) 0.265 2.982 ( 0.000 0.000 2.179) 2.179 3.004 ( -0.000 -0.000 -3.649) 3.649 3.006 ( 0.000 0.000 0.094) 0.094 3.006 ( 0.000 0.000 0.094) 0.094 3.016 ( 0.000 0.000 0.471) 0.471 3.055 ( 0.000 0.000 0.905) 0.905 3.055 ( 0.000 0.000 0.905) 0.905 3.068 ( 0.000 0.000 1.987) 1.987 3.068 ( 0.000 0.000 1.987) 1.987 3.112 ( -0.000 -0.000 -5.479) 5.479 3.114 ( 0.000 0.000 -1.356) 1.356 3.143 ( 0.000 0.000 -3.543) 3.543 3.143 ( 0.000 0.000 -3.543) 3.543 3.150 ( 0.000 0.000 -3.432) 3.432 3.199 ( 0.000 0.000 2.275) 2.275 3.199 ( 0.000 0.000 2.275) 2.275 3.218 ( 0.000 0.000 3.752) 3.752 3.254 ( 0.000 0.000 1.344) 1.344 3.259 ( -1.501 -1.501 -0.535) 2.189 3.259 ( -0.000 -0.000 -1.070) 1.070 3.259 ( 1.501 1.501 0.424) 2.164 3.313 ( -0.000 -0.000 1.550) 1.550 3.314 ( -0.000 -0.000 -3.621) 3.621 3.316 ( 0.000 0.000 -2.681) 2.681 3.316 ( 0.000 0.000 -2.681) 2.681 3.347 ( 0.000 0.000 1.878) 1.878 3.377 ( 0.000 0.000 -0.401) 0.401 3.377 ( 0.000 0.000 -0.401) 0.401 3.389 ( 0.000 0.000 -0.880) 0.880 3.437 ( 0.000 0.000 -0.695) 0.695 3.461 ( 0.000 0.000 -0.869) 0.869 3.472 ( -0.000 -0.000 0.444) 0.444 3.472 ( 0.000 0.000 0.444) 0.444 3.472 ( 0.000 0.000 0.561) 0.561 3.498 ( 0.000 0.000 -1.005) 1.005 3.500 ( 0.000 0.000 0.108) 0.108 3.544 ( 0.000 0.000 0.541) 0.541 3.546 ( -0.000 -0.000 1.086) 1.086 3.546 ( 0.000 0.000 1.086) 1.086 3.564 ( 0.000 0.000 1.265) 1.265 3.583 ( 0.000 0.000 0.240) 0.240 3.583 ( 0.000 0.000 0.240) 0.240 3.611 ( 0.000 0.000 -3.436) 3.436 3.653 ( 0.000 0.000 1.093) 1.093 3.671 ( 0.000 0.000 -0.861) 0.861 3.671 ( 0.000 0.000 -0.861) 0.861 3.684 ( 0.000 0.000 -0.027) 0.027 3.684 ( 0.000 0.000 -5.079) 5.079 3.694 ( -0.000 -0.000 -0.559) 0.559 3.694 ( 0.000 0.000 -0.559) 0.559 3.706 ( 0.000 0.000 -0.564) 0.564 3.714 ( -0.000 -0.000 -1.001) 1.001 3.736 ( -0.000 -0.000 -2.670) 2.670 3.736 ( 0.000 0.000 -2.670) 2.670 3.849 ( 0.000 0.000 4.660) 4.660 3.849 ( 0.000 0.000 4.660) 4.660 3.879 ( 0.000 0.000 3.846) 3.846 3.907 ( 0.000 0.000 4.184) 4.184 3.929 ( 0.000 0.000 0.575) 0.575 3.956 ( 0.000 0.000 1.488) 1.488 3.956 ( 0.000 0.000 1.488) 1.488 3.972 ( 0.000 0.000 -0.377) 0.377 3.974 ( 0.000 0.000 3.399) 3.399 3.985 ( 0.000 0.000 0.887) 0.887 4.000 ( 0.000 0.000 2.172) 2.172 4.006 ( -0.000 -0.000 1.364) 1.364 4.006 ( 0.000 0.000 1.364) 1.364 4.028 ( 0.000 0.000 0.380) 0.380 4.028 ( 0.000 0.000 0.380) 0.380 4.036 ( 0.000 0.000 0.595) 0.595 4.043 ( 0.000 0.000 -0.716) 0.716 4.077 ( 0.000 0.000 -0.992) 0.992 4.084 ( 0.000 0.000 0.517) 0.517 4.084 ( 0.000 0.000 0.517) 0.517 4.093 ( 0.000 0.000 0.644) 0.644 4.106 ( 0.000 0.000 -0.567) 0.567 4.106 ( 0.000 0.000 -0.567) 0.567 4.135 ( -0.000 -0.000 -2.310) 2.310 4.152 ( 0.000 0.000 0.773) 0.773 4.171 ( 0.000 0.000 -0.222) 0.222 4.171 ( 0.000 0.000 -0.222) 0.222 4.183 ( -0.000 -0.000 -2.020) 2.020 4.217 ( 0.000 0.000 -0.232) 0.232 4.253 ( 0.000 0.000 -1.592) 1.592 4.268 ( 0.000 0.000 -2.441) 2.441 4.268 ( 0.000 0.000 -2.441) 2.441 6.244 ( 0.000 0.000 0.365) 0.365 6.244 ( 0.000 0.000 0.324) 0.324 6.248 ( 0.000 0.000 0.193) 0.193 6.248 ( 0.000 0.000 0.193) 0.193 6.251 ( 0.000 0.000 0.060) 0.060 6.252 ( 0.000 0.000 0.004) 0.004 6.323 ( 0.000 0.000 0.116) 0.116 6.323 ( 0.000 0.000 0.116) 0.116 7.886 ( 0.000 0.000 2.423) 2.423 7.934 ( 0.000 0.000 0.515) 0.515 7.934 ( 0.000 0.000 0.515) 0.515 7.945 ( 0.000 0.000 -0.794) 0.794 7.945 ( 0.000 0.000 -0.335) 0.335 7.985 ( 0.000 0.000 -1.773) 1.773 8.100 ( 0.000 0.000 4.336) 4.336 8.111 ( 0.000 0.000 1.010) 1.010 8.111 ( 0.000 0.000 1.010) 1.010 8.123 ( 0.000 0.000 0.141) 0.141 8.123 ( 0.000 0.000 0.141) 0.141 8.164 ( -0.000 -0.000 0.313) 0.313 8.172 ( 0.000 0.000 -0.061) 0.061 8.172 ( 0.000 0.000 -0.061) 0.061 8.176 ( 0.000 0.000 -0.209) 0.209 8.189 ( 0.000 0.000 0.006) 0.006 8.274 ( 0.000 0.000 2.532) 2.532 8.305 ( 0.000 0.000 0.404) 0.404 8.305 ( 0.000 0.000 0.404) 0.404 8.350 ( 0.000 0.000 -0.995) 0.995 8.369 ( 0.000 0.000 -1.760) 1.760 8.374 ( -0.000 -0.000 -2.047) 2.047 8.374 ( 0.000 0.000 -2.047) 2.047 8.425 ( 0.000 0.000 -3.835) 3.835 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.147 ( -2.968 -2.968 -2.968) 5.140 1.147 ( -2.751 -2.751 -2.751) 4.764 1.147 ( -2.492 -2.492 -2.492) 4.316 1.147 ( 2.492 2.492 2.492) 4.316 1.147 ( 2.751 2.751 2.751) 4.764 1.147 ( 2.968 2.968 2.968) 5.140 1.230 ( -1.395 -1.395 -1.395) 2.417 1.230 ( -1.427 -1.427 -1.427) 2.471 1.230 ( -0.780 -0.780 -0.780) 1.350 1.230 ( 0.780 0.780 0.780) 1.350 1.230 ( 1.427 1.427 1.427) 2.471 1.230 ( 1.395 1.395 1.395) 2.417 1.394 ( -2.075 -2.075 -2.075) 3.594 1.394 ( -2.079 -2.079 -2.079) 3.601 1.394 ( -1.985 -1.985 -1.985) 3.437 1.394 ( 1.985 1.985 1.985) 3.437 1.394 ( 2.079 2.079 2.079) 3.601 1.394 ( 2.075 2.075 2.075) 3.594 1.440 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.554 ( -1.503 -1.503 -1.503) 2.604 1.554 ( -1.256 -1.256 -1.256) 2.175 1.554 ( -1.109 -1.109 -1.109) 1.921 1.554 ( 1.109 1.109 1.109) 1.921 1.554 ( 1.256 1.256 1.256) 2.175 1.554 ( 1.503 1.503 1.503) 2.604 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.616 ( -1.863 -1.863 -1.863) 3.227 1.616 ( -1.875 -1.875 -1.875) 3.248 1.616 ( -0.201 -0.201 -0.201) 0.349 1.616 ( 0.201 0.201 0.201) 0.349 1.616 ( 1.875 1.875 1.875) 3.248 1.616 ( 1.863 1.863 1.863) 3.227 1.716 ( -1.644 -1.644 -1.644) 2.848 1.716 ( -1.652 -1.652 -1.652) 2.861 1.716 ( -1.520 -1.520 -1.520) 2.632 1.716 ( 1.520 1.520 1.520) 2.632 1.716 ( 1.652 1.652 1.652) 2.861 1.716 ( 1.644 1.644 1.644) 2.848 1.732 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 2.250 ( -0.212 -0.212 -0.212) 0.367 2.250 ( -0.186 -0.186 -0.186) 0.322 2.250 ( -0.165 -0.165 -0.165) 0.287 2.250 ( 0.165 0.165 0.165) 0.287 2.250 ( 0.186 0.186 0.186) 0.322 2.250 ( 0.212 0.212 0.212) 0.367 2.318 ( -0.430 -0.430 -0.430) 0.744 2.318 ( -0.243 -0.243 -0.243) 0.420 2.318 ( -0.229 -0.229 -0.229) 0.396 2.318 ( 0.229 0.229 0.229) 0.396 2.318 ( 0.243 0.243 0.243) 0.420 2.318 ( 0.430 0.430 0.430) 0.744 2.325 ( -0.000 -0.000 -0.000) 0.000 2.325 ( -0.000 -0.000 -0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.576 ( -0.590 -0.590 -0.590) 1.023 2.576 ( -0.562 -0.562 -0.562) 0.973 2.576 ( -0.517 -0.517 -0.517) 0.896 2.576 ( 0.517 0.517 0.517) 0.896 2.576 ( 0.562 0.562 0.562) 0.973 2.576 ( 0.590 0.590 0.590) 1.023 2.641 ( -0.865 -0.865 -0.865) 1.498 2.641 ( -0.876 -0.876 -0.876) 1.518 2.641 ( -0.192 -0.192 -0.192) 0.332 2.641 ( 0.192 0.192 0.192) 0.332 2.641 ( 0.876 0.876 0.876) 1.518 2.641 ( 0.865 0.865 0.865) 1.498 2.662 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.812 ( -1.181 -1.181 -1.181) 2.045 2.812 ( -1.207 -1.207 -1.207) 2.091 2.812 ( -0.620 -0.620 -0.620) 1.074 2.812 ( 0.620 0.620 0.620) 1.074 2.812 ( 1.207 1.207 1.207) 2.091 2.812 ( 1.181 1.181 1.181) 2.045 2.857 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.887 ( -0.925 -0.925 -0.925) 1.602 2.887 ( -0.941 -0.941 -0.941) 1.630 2.887 ( -0.685 -0.685 -0.685) 1.187 2.887 ( 0.685 0.685 0.685) 1.187 2.887 ( 0.941 0.941 0.941) 1.630 2.887 ( 0.925 0.925 0.925) 1.602 2.947 ( -1.883 -1.883 -1.883) 3.262 2.947 ( -1.880 -1.880 -1.880) 3.256 2.947 ( -1.858 -1.858 -1.858) 3.217 2.947 ( 1.858 1.858 1.858) 3.217 2.947 ( 1.880 1.880 1.880) 3.256 2.947 ( 1.883 1.883 1.883) 3.262 2.992 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.080 ( -1.669 -1.669 -1.669) 2.892 3.080 ( -1.704 -1.704 -1.704) 2.952 3.080 ( -0.700 -0.700 -0.700) 1.212 3.080 ( 0.700 0.700 0.700) 1.212 3.080 ( 1.704 1.704 1.704) 2.952 3.080 ( 1.669 1.669 1.669) 2.892 3.093 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.242 ( -0.000 -0.000 -0.000) 0.000 3.242 ( -0.000 -0.000 -0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.267 ( -0.545 -0.545 -0.545) 0.943 3.267 ( -0.538 -0.538 -0.538) 0.932 3.267 ( -0.516 -0.516 -0.516) 0.894 3.267 ( 0.516 0.516 0.516) 0.894 3.267 ( 0.538 0.538 0.538) 0.932 3.267 ( 0.545 0.545 0.545) 0.943 3.372 ( -1.430 -1.430 -1.430) 2.476 3.372 ( -1.391 -1.391 -1.391) 2.409 3.372 ( -1.306 -1.306 -1.306) 2.261 3.372 ( 1.306 1.306 1.306) 2.261 3.372 ( 1.391 1.391 1.391) 2.409 3.372 ( 1.430 1.430 1.430) 2.476 3.481 ( -0.688 -0.688 -0.688) 1.192 3.481 ( -0.702 -0.702 -0.702) 1.217 3.481 ( -0.459 -0.459 -0.459) 0.795 3.481 ( 0.459 0.459 0.459) 0.795 3.481 ( 0.702 0.702 0.702) 1.217 3.481 ( 0.688 0.688 0.688) 1.192 3.555 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.586 ( -1.503 -1.503 -1.503) 2.603 3.586 ( -1.509 -1.509 -1.509) 2.613 3.586 ( -1.400 -1.400 -1.400) 2.424 3.586 ( 1.400 1.400 1.400) 2.424 3.586 ( 1.509 1.509 1.509) 2.613 3.586 ( 1.503 1.503 1.503) 2.603 3.687 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.688 ( -0.657 -0.657 -0.657) 1.138 3.688 ( -0.672 -0.672 -0.672) 1.163 3.688 ( -0.393 -0.393 -0.393) 0.681 3.688 ( 0.393 0.393 0.393) 0.681 3.688 ( 0.672 0.672 0.672) 1.163 3.688 ( 0.657 0.657 0.657) 1.138 3.913 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.947 ( -0.818 -0.818 -0.818) 1.416 3.947 ( -0.720 -0.720 -0.720) 1.247 3.947 ( -0.641 -0.641 -0.641) 1.110 3.947 ( 0.641 0.641 0.641) 1.110 3.947 ( 0.720 0.720 0.720) 1.247 3.947 ( 0.818 0.818 0.818) 1.416 4.020 ( -0.882 -0.882 -0.882) 1.527 4.020 ( -0.893 -0.893 -0.893) 1.547 4.020 ( -0.194 -0.194 -0.194) 0.335 4.020 ( 0.194 0.194 0.194) 0.335 4.020 ( 0.893 0.893 0.893) 1.547 4.020 ( 0.882 0.882 0.882) 1.527 4.067 ( -1.476 -1.476 -1.476) 2.556 4.067 ( -1.491 -1.491 -1.491) 2.582 4.067 ( -1.266 -1.266 -1.266) 2.192 4.067 ( 1.266 1.266 1.266) 2.192 4.067 ( 1.491 1.491 1.491) 2.582 4.067 ( 1.476 1.476 1.476) 2.556 4.079 ( -0.000 -0.000 -0.000) 0.000 4.079 ( -0.000 -0.000 -0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.199 ( -1.388 -1.388 -1.388) 2.404 4.199 ( -1.419 -1.419 -1.419) 2.458 4.199 ( -0.726 -0.726 -0.726) 1.257 4.199 ( 0.726 0.726 0.726) 1.257 4.199 ( 1.419 1.419 1.419) 2.458 4.199 ( 1.388 1.388 1.388) 2.404 4.217 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 6.250 ( -0.117 -0.117 -0.117) 0.203 6.250 ( -0.118 -0.118 -0.118) 0.204 6.250 ( -0.005 -0.005 -0.005) 0.009 6.250 ( 0.005 0.005 0.005) 0.009 6.250 ( 0.118 0.118 0.118) 0.204 6.250 ( 0.117 0.117 0.117) 0.203 6.324 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 7.940 ( -0.971 -0.971 -0.971) 1.681 7.940 ( -0.970 -0.970 -0.970) 1.679 7.940 ( -0.962 -0.962 -0.962) 1.666 7.940 ( 0.962 0.962 0.962) 1.666 7.940 ( 0.970 0.970 0.970) 1.679 7.940 ( 0.971 0.971 0.971) 1.681 8.125 ( 0.000 0.000 0.000) 0.000 8.125 ( 0.000 0.000 0.000) 0.000 8.125 ( 0.000 0.000 0.000) 0.000 8.125 ( 0.000 0.000 0.000) 0.000 8.170 ( -0.851 -0.851 -0.851) 1.474 8.170 ( -0.840 -0.840 -0.840) 1.455 8.170 ( -0.806 -0.806 -0.806) 1.396 8.170 ( 0.806 0.806 0.806) 1.396 8.170 ( 0.840 0.840 0.840) 1.455 8.170 ( 0.851 0.851 0.851) 1.474 8.319 ( -0.000 -0.000 -0.000) 0.000 8.319 ( 0.000 0.000 0.000) 0.000 8.342 ( -1.502 -1.502 -1.502) 2.602 8.342 ( -1.507 -1.507 -1.507) 2.609 8.342 ( -1.418 -1.418 -1.418) 2.455 8.342 ( 1.418 1.418 1.418) 2.455 8.342 ( 1.507 1.507 1.507) 2.609 8.342 ( 1.502 1.502 1.502) 2.602 =================== 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 3/13824 10.0 95.387 95.387 95.387 0.000 0.000 0.000 3/13824 20.0 16.939 16.939 16.939 0.000 0.000 0.000 3/13824 30.0 6.099 6.099 6.099 0.000 0.000 0.000 3/13824 40.0 3.243 3.243 3.243 0.000 0.000 0.000 3/13824 50.0 2.134 2.134 2.134 0.000 0.000 0.000 3/13824 60.0 1.581 1.581 1.581 0.000 0.000 0.000 3/13824 70.0 1.257 1.257 1.257 0.000 0.000 0.000 3/13824 80.0 1.045 1.045 1.045 0.000 0.000 0.000 3/13824 90.0 0.897 0.897 0.897 0.000 0.000 0.000 3/13824 100.0 0.787 0.787 0.787 0.000 0.000 0.000 3/13824 110.0 0.702 0.702 0.702 0.000 0.000 0.000 3/13824 120.0 0.634 0.634 0.634 0.000 0.000 0.000 3/13824 130.0 0.579 0.579 0.579 0.000 0.000 0.000 3/13824 140.0 0.533 0.533 0.533 0.000 0.000 0.000 3/13824 150.0 0.494 0.494 0.494 0.000 0.000 0.000 3/13824 160.0 0.460 0.460 0.460 0.000 0.000 0.000 3/13824 170.0 0.431 0.431 0.431 0.000 0.000 0.000 3/13824 180.0 0.406 0.406 0.406 0.000 0.000 0.000 3/13824 190.0 0.383 0.383 0.383 0.000 0.000 0.000 3/13824 200.0 0.363 0.363 0.363 0.000 0.000 0.000 3/13824 210.0 0.345 0.345 0.345 0.000 0.000 0.000 3/13824 220.0 0.329 0.329 0.329 0.000 0.000 0.000 3/13824 230.0 0.314 0.314 0.314 0.000 0.000 0.000 3/13824 240.0 0.300 0.300 0.300 0.000 0.000 0.000 3/13824 250.0 0.288 0.288 0.288 0.000 0.000 0.000 3/13824 260.0 0.277 0.277 0.277 0.000 0.000 0.000 3/13824 270.0 0.266 0.266 0.266 0.000 0.000 0.000 3/13824 280.0 0.256 0.256 0.256 0.000 0.000 0.000 3/13824 290.0 0.247 0.247 0.247 0.000 0.000 0.000 3/13824 300.0 0.239 0.239 0.239 0.000 0.000 0.000 3/13824 310.0 0.231 0.231 0.231 0.000 0.000 0.000 3/13824 320.0 0.224 0.224 0.224 0.000 0.000 0.000 3/13824 330.0 0.217 0.217 0.217 0.000 0.000 0.000 3/13824 340.0 0.211 0.211 0.211 0.000 0.000 0.000 3/13824 350.0 0.205 0.205 0.205 0.000 0.000 0.000 3/13824 360.0 0.199 0.199 0.199 0.000 0.000 0.000 3/13824 370.0 0.193 0.193 0.193 0.000 0.000 0.000 3/13824 380.0 0.188 0.188 0.188 0.000 0.000 0.000 3/13824 390.0 0.184 0.184 0.184 0.000 0.000 0.000 3/13824 400.0 0.179 0.179 0.179 0.000 0.000 0.000 3/13824 410.0 0.175 0.175 0.175 0.000 0.000 0.000 3/13824 420.0 0.170 0.170 0.170 0.000 0.000 0.000 3/13824 430.0 0.166 0.166 0.166 0.000 0.000 0.000 3/13824 440.0 0.163 0.163 0.163 0.000 0.000 0.000 3/13824 450.0 0.159 0.159 0.159 0.000 0.000 0.000 3/13824 460.0 0.156 0.156 0.156 0.000 0.000 0.000 3/13824 470.0 0.152 0.152 0.152 0.000 0.000 0.000 3/13824 480.0 0.149 0.149 0.149 0.000 0.000 0.000 3/13824 490.0 0.146 0.146 0.146 0.000 0.000 0.000 3/13824 500.0 0.143 0.143 0.143 0.000 0.000 0.000 3/13824 510.0 0.140 0.140 0.140 0.000 0.000 0.000 3/13824 520.0 0.138 0.138 0.138 0.000 0.000 0.000 3/13824 530.0 0.135 0.135 0.135 0.000 0.000 0.000 3/13824 540.0 0.133 0.133 0.133 0.000 0.000 0.000 3/13824 550.0 0.130 0.130 0.130 0.000 0.000 0.000 3/13824 560.0 0.128 0.128 0.128 0.000 0.000 0.000 3/13824 570.0 0.126 0.126 0.126 0.000 0.000 0.000 3/13824 580.0 0.124 0.124 0.124 0.000 0.000 0.000 3/13824 590.0 0.121 0.121 0.121 0.000 0.000 0.000 3/13824 600.0 0.119 0.119 0.119 0.000 0.000 0.000 3/13824 610.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13824 620.0 0.116 0.116 0.116 0.000 0.000 0.000 3/13824 630.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13824 640.0 0.112 0.112 0.112 0.000 0.000 0.000 3/13824 650.0 0.110 0.110 0.110 0.000 0.000 0.000 3/13824 660.0 0.109 0.109 0.109 0.000 0.000 0.000 3/13824 670.0 0.107 0.107 0.107 0.000 0.000 0.000 3/13824 680.0 0.106 0.106 0.106 0.000 0.000 0.000 3/13824 690.0 0.104 0.104 0.104 0.000 0.000 0.000 3/13824 700.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 710.0 0.101 0.101 0.101 0.000 0.000 0.000 3/13824 720.0 0.100 0.100 0.100 0.000 0.000 0.000 3/13824 730.0 0.098 0.098 0.098 0.000 0.000 0.000 3/13824 740.0 0.097 0.097 0.097 0.000 0.000 0.000 3/13824 750.0 0.096 0.096 0.096 0.000 0.000 0.000 3/13824 760.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13824 770.0 0.093 0.093 0.093 0.000 0.000 0.000 3/13824 780.0 0.092 0.092 0.092 0.000 0.000 0.000 3/13824 790.0 0.091 0.091 0.091 0.000 0.000 0.000 3/13824 800.0 0.090 0.090 0.090 0.000 0.000 0.000 3/13824 810.0 0.089 0.089 0.089 0.000 0.000 0.000 3/13824 820.0 0.088 0.088 0.088 0.000 0.000 0.000 3/13824 830.0 0.087 0.087 0.087 0.000 0.000 0.000 3/13824 840.0 0.086 0.086 0.086 0.000 0.000 0.000 3/13824 850.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13824 860.0 0.084 0.084 0.084 0.000 0.000 0.000 3/13824 870.0 0.083 0.083 0.083 0.000 0.000 0.000 3/13824 880.0 0.082 0.082 0.082 0.000 0.000 0.000 3/13824 890.0 0.081 0.081 0.081 0.000 0.000 0.000 3/13824 900.0 0.080 0.080 0.080 0.000 0.000 0.000 3/13824 910.0 0.079 0.079 0.079 0.000 0.000 0.000 3/13824 920.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13824 930.0 0.077 0.077 0.077 0.000 0.000 0.000 3/13824 940.0 0.077 0.077 0.077 0.000 0.000 0.000 3/13824 950.0 0.076 0.076 0.076 0.000 0.000 0.000 3/13824 960.0 0.075 0.075 0.075 0.000 0.000 0.000 3/13824 970.0 0.074 0.074 0.074 0.000 0.000 0.000 3/13824 980.0 0.074 0.074 0.074 0.000 0.000 0.000 3/13824 990.0 0.073 0.073 0.073 0.000 0.000 0.000 3/13824 1000.0 0.072 0.072 0.072 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:16:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|