----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:27:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 10.631204930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.631204930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.631204930000001 Atomic positions (fractional): *1 Ge 0.00266446760971 0.11708848904220 0.31018777123500 72.640 2 Ge 0.49733553239029 0.81018777123500 0.38291151095780 72.640 3 Ge 0.49733553239029 0.18981222876500 0.61708848904220 72.640 4 Ge 0.18981222876500 0.38291151095780 0.50266446760971 72.640 5 Ge 0.81018777123500 0.38291151095780 0.49733553239029 72.640 6 Ge 0.61708848904220 0.49733553239029 0.18981222876500 72.640 7 Ge 0.38291151095780 0.50266446760971 0.18981222876500 72.640 8 Ge 0.31018777123500 0.00266446760971 0.11708848904220 72.640 9 Ge 0.11708848904220 0.31018777123500 0.00266446760971 72.640 10 Ge 0.88291151095780 0.68981222876500 0.00266446760971 72.640 11 Ge 0.31018777123500 0.99733553239029 0.88291151095780 72.640 12 Ge 0.88291151095780 0.31018777123500 0.99733553239029 72.640 13 Ge 0.68981222876500 0.99733553239029 0.11708848904220 72.640 14 Ge 0.68981222876500 0.00266446760971 0.88291151095780 72.640 15 Ge 0.11708848904220 0.68981222876500 0.99733553239029 72.640 16 Ge 0.00266446760971 0.88291151095780 0.68981222876500 72.640 17 Ge 0.99733553239029 0.11708848904220 0.68981222876500 72.640 18 Ge 0.99733553239029 0.88291151095780 0.31018777123500 72.640 19 Ge 0.38291151095780 0.49733553239029 0.81018777123500 72.640 20 Ge 0.61708848904220 0.50266446760971 0.81018777123500 72.640 21 Ge 0.18981222876500 0.61708848904220 0.49733553239029 72.640 22 Ge 0.81018777123500 0.61708848904220 0.50266446760971 72.640 23 Ge 0.50266446760971 0.18981222876500 0.38291151095780 72.640 24 Ge 0.50266446760971 0.81018777123500 0.61708848904220 72.640 *25 Ge 0.18235947219229 0.18235947219229 0.18235947219229 72.640 26 Ge 0.31764052780771 0.68235947219229 0.31764052780771 72.640 27 Ge 0.31764052780771 0.31764052780771 0.68235947219229 72.640 28 Ge 0.68235947219229 0.31764052780771 0.31764052780771 72.640 29 Ge 0.81764052780771 0.81764052780771 0.18235947219229 72.640 30 Ge 0.18235947219229 0.81764052780771 0.81764052780771 72.640 31 Ge 0.81764052780771 0.18235947219229 0.81764052780771 72.640 32 Ge 0.68235947219229 0.68235947219229 0.68235947219229 72.640 *33 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 35 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 37 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 38 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 *39 As 0.81578411963101 0.81578411963101 0.81578411963101 74.922 40 As 0.68421588036899 0.31578411963101 0.68421588036899 74.922 41 As 0.68421588036899 0.68421588036899 0.31578411963101 74.922 42 As 0.31578411963101 0.68421588036899 0.68421588036899 74.922 43 As 0.18421588036899 0.18421588036899 0.81578411963101 74.922 44 As 0.81578411963101 0.18421588036899 0.18421588036899 74.922 45 As 0.18421588036899 0.81578411963101 0.18421588036899 74.922 46 As 0.31578411963101 0.31578411963101 0.31578411963101 74.922 *47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 *53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.631204930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.631204930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.631204930000001 Atomic positions (fractional): *1 Ge 0.00266446760971 0.11708848904220 0.31018777123500 72.640 > 1 2 Ge 0.49733553239029 0.81018777123500 0.38291151095780 72.640 > 2 3 Ge 0.49733553239029 0.18981222876500 0.61708848904220 72.640 > 3 4 Ge 0.18981222876500 0.38291151095780 0.50266446760971 72.640 > 4 5 Ge 0.81018777123500 0.38291151095780 0.49733553239029 72.640 > 5 6 Ge 0.61708848904220 0.49733553239029 0.18981222876500 72.640 > 6 7 Ge 0.38291151095780 0.50266446760971 0.18981222876500 72.640 > 7 8 Ge 0.31018777123500 0.00266446760971 0.11708848904220 72.640 > 8 9 Ge 0.11708848904220 0.31018777123500 0.00266446760971 72.640 > 9 10 Ge 0.88291151095780 0.68981222876500 0.00266446760971 72.640 > 10 11 Ge 0.31018777123500 0.99733553239029 0.88291151095780 72.640 > 11 12 Ge 0.88291151095780 0.31018777123500 0.99733553239029 72.640 > 12 13 Ge 0.68981222876500 0.99733553239029 0.11708848904220 72.640 > 13 14 Ge 0.68981222876500 0.00266446760971 0.88291151095780 72.640 > 14 15 Ge 0.11708848904220 0.68981222876500 0.99733553239029 72.640 > 15 16 Ge 0.00266446760971 0.88291151095780 0.68981222876500 72.640 > 16 17 Ge 0.99733553239029 0.11708848904220 0.68981222876500 72.640 > 17 18 Ge 0.99733553239029 0.88291151095780 0.31018777123500 72.640 > 18 19 Ge 0.38291151095780 0.49733553239029 0.81018777123500 72.640 > 19 20 Ge 0.61708848904220 0.50266446760971 0.81018777123500 72.640 > 20 21 Ge 0.18981222876500 0.61708848904220 0.49733553239029 72.640 > 21 22 Ge 0.81018777123500 0.61708848904220 0.50266446760971 72.640 > 22 23 Ge 0.50266446760971 0.18981222876500 0.38291151095780 72.640 > 23 24 Ge 0.50266446760971 0.81018777123500 0.61708848904220 72.640 > 24 *25 Ge 0.18235947219229 0.18235947219229 0.18235947219229 72.640 > 25 26 Ge 0.31764052780771 0.68235947219229 0.31764052780771 72.640 > 26 27 Ge 0.31764052780771 0.31764052780771 0.68235947219229 72.640 > 27 28 Ge 0.68235947219229 0.31764052780771 0.31764052780771 72.640 > 28 29 Ge 0.81764052780771 0.81764052780771 0.18235947219229 72.640 > 29 30 Ge 0.18235947219229 0.81764052780771 0.81764052780771 72.640 > 30 31 Ge 0.81764052780771 0.18235947219229 0.81764052780771 72.640 > 31 32 Ge 0.68235947219229 0.68235947219229 0.68235947219229 72.640 > 32 *33 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 35 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 36 37 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 37 38 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 38 *39 As 0.81578411963101 0.81578411963101 0.81578411963101 74.922 > 39 40 As 0.68421588036899 0.31578411963101 0.68421588036899 74.922 > 40 41 As 0.68421588036899 0.68421588036899 0.31578411963101 74.922 > 41 42 As 0.31578411963101 0.68421588036899 0.68421588036899 74.922 > 42 43 As 0.18421588036899 0.18421588036899 0.81578411963101 74.922 > 43 44 As 0.81578411963101 0.18421588036899 0.18421588036899 74.922 > 44 45 As 0.18421588036899 0.81578411963101 0.18421588036899 74.922 > 45 46 As 0.31578411963101 0.31578411963101 0.31578411963101 74.922 > 46 *47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 *53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.631204930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.631204930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.631204930000001 Atomic positions (fractional): *1 Ge 0.00266446760971 0.11708848904220 0.31018777123500 72.640 > 1 2 Ge 0.49733553239029 0.81018777123500 0.38291151095780 72.640 > 2 3 Ge 0.49733553239029 0.18981222876500 0.61708848904220 72.640 > 3 4 Ge 0.18981222876500 0.38291151095780 0.50266446760971 72.640 > 4 5 Ge 0.81018777123500 0.38291151095780 0.49733553239029 72.640 > 5 6 Ge 0.61708848904220 0.49733553239029 0.18981222876500 72.640 > 6 7 Ge 0.38291151095780 0.50266446760971 0.18981222876500 72.640 > 7 8 Ge 0.31018777123500 0.00266446760971 0.11708848904220 72.640 > 8 9 Ge 0.11708848904220 0.31018777123500 0.00266446760971 72.640 > 9 10 Ge 0.88291151095780 0.68981222876500 0.00266446760971 72.640 > 10 11 Ge 0.31018777123500 0.99733553239029 0.88291151095780 72.640 > 11 12 Ge 0.88291151095780 0.31018777123500 0.99733553239029 72.640 > 12 13 Ge 0.68981222876500 0.99733553239029 0.11708848904220 72.640 > 13 14 Ge 0.68981222876500 0.00266446760971 0.88291151095780 72.640 > 14 15 Ge 0.11708848904220 0.68981222876500 0.99733553239029 72.640 > 15 16 Ge 0.00266446760971 0.88291151095780 0.68981222876500 72.640 > 16 17 Ge 0.99733553239029 0.11708848904220 0.68981222876500 72.640 > 17 18 Ge 0.99733553239029 0.88291151095780 0.31018777123500 72.640 > 18 19 Ge 0.38291151095780 0.49733553239029 0.81018777123500 72.640 > 19 20 Ge 0.61708848904220 0.50266446760971 0.81018777123500 72.640 > 20 21 Ge 0.18981222876500 0.61708848904220 0.49733553239029 72.640 > 21 22 Ge 0.81018777123500 0.61708848904220 0.50266446760971 72.640 > 22 23 Ge 0.50266446760971 0.18981222876500 0.38291151095780 72.640 > 23 24 Ge 0.50266446760971 0.81018777123500 0.61708848904220 72.640 > 24 *25 Ge 0.18235947219229 0.18235947219229 0.18235947219229 72.640 > 25 26 Ge 0.31764052780771 0.68235947219229 0.31764052780771 72.640 > 26 27 Ge 0.31764052780771 0.31764052780771 0.68235947219229 72.640 > 27 28 Ge 0.68235947219229 0.31764052780771 0.31764052780771 72.640 > 28 29 Ge 0.81764052780771 0.81764052780771 0.18235947219229 72.640 > 29 30 Ge 0.18235947219229 0.81764052780771 0.81764052780771 72.640 > 30 31 Ge 0.81764052780771 0.18235947219229 0.81764052780771 72.640 > 31 32 Ge 0.68235947219229 0.68235947219229 0.68235947219229 72.640 > 32 *33 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 35 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 36 37 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 37 38 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 38 *39 As 0.81578411963101 0.81578411963101 0.81578411963101 74.922 > 39 40 As 0.68421588036899 0.31578411963101 0.68421588036899 74.922 > 40 41 As 0.68421588036899 0.68421588036899 0.31578411963101 74.922 > 41 42 As 0.31578411963101 0.68421588036899 0.68421588036899 74.922 > 42 43 As 0.18421588036899 0.18421588036899 0.81578411963101 74.922 > 43 44 As 0.81578411963101 0.18421588036899 0.18421588036899 74.922 > 44 45 As 0.18421588036899 0.81578411963101 0.18421588036899 74.922 > 45 46 As 0.31578411963101 0.31578411963101 0.31578411963101 74.922 > 46 *47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 *53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.4623436 0.0000000 0.0000000 0.0000000 23.4623436 0.0000000 0.0000000 0.0000000 23.4623436 -------------------------- Born effective charges -------------------------- 1 Ge 1.6841985 -0.2753897 0.3116136 -0.0686414 0.6640190 -0.2466951 0.2651114 -0.4031700 1.4722203 2 Ge 1.6841985 -0.3116136 -0.2753897 -0.2651114 1.4722203 0.4031700 -0.0686414 0.2466951 0.6640190 3 Ge 1.6841985 0.3116136 0.2753897 0.2651114 1.4722203 0.4031700 0.0686414 0.2466951 0.6640190 4 Ge 1.4722203 -0.4031700 -0.2651114 -0.2466951 0.6640190 0.0686414 -0.3116136 0.2753897 1.6841985 5 Ge 1.4722203 0.4031700 -0.2651114 0.2466951 0.6640190 -0.0686414 -0.3116136 -0.2753897 1.6841985 6 Ge 0.6640190 0.0686414 0.2466951 0.2753897 1.6841985 0.3116136 0.4031700 0.2651114 1.4722203 7 Ge 0.6640190 0.0686414 -0.2466951 0.2753897 1.6841985 -0.3116136 -0.4031700 -0.2651114 1.4722203 8 Ge 1.4722203 0.2651114 -0.4031700 0.3116136 1.6841985 -0.2753897 -0.2466951 -0.0686414 0.6640190 9 Ge 0.6640190 -0.2466951 -0.0686414 -0.4031700 1.4722203 0.2651114 -0.2753897 0.3116136 1.6841985 10 Ge 0.6640190 -0.2466951 0.0686414 -0.4031700 1.4722203 -0.2651114 0.2753897 -0.3116136 1.6841985 11 Ge 1.4722203 -0.2651114 0.4031700 -0.3116136 1.6841985 -0.2753897 0.2466951 -0.0686414 0.6640190 12 Ge 0.6640190 0.2466951 -0.0686414 0.4031700 1.4722203 -0.2651114 -0.2753897 -0.3116136 1.6841985 13 Ge 1.4722203 0.2651114 0.4031700 0.3116136 1.6841985 0.2753897 0.2466951 0.0686414 0.6640190 14 Ge 1.4722203 -0.2651114 -0.4031700 -0.3116136 1.6841985 0.2753897 -0.2466951 0.0686414 0.6640190 15 Ge 0.6640190 0.2466951 0.0686414 0.4031700 1.4722203 0.2651114 0.2753897 0.3116136 1.6841985 16 Ge 1.6841985 0.2753897 -0.3116136 0.0686414 0.6640190 -0.2466951 -0.2651114 -0.4031700 1.4722203 17 Ge 1.6841985 0.2753897 0.3116136 0.0686414 0.6640190 0.2466951 0.2651114 0.4031700 1.4722203 18 Ge 1.6841985 -0.2753897 -0.3116136 -0.0686414 0.6640190 0.2466951 -0.2651114 0.4031700 1.4722203 19 Ge 0.6640190 -0.0686414 0.2466951 -0.2753897 1.6841985 -0.3116136 0.4031700 -0.2651114 1.4722203 20 Ge 0.6640190 -0.0686414 -0.2466951 -0.2753897 1.6841985 0.3116136 -0.4031700 0.2651114 1.4722203 21 Ge 1.4722203 0.4031700 0.2651114 0.2466951 0.6640190 0.0686414 0.3116136 0.2753897 1.6841985 22 Ge 1.4722203 -0.4031700 0.2651114 -0.2466951 0.6640190 -0.0686414 0.3116136 -0.2753897 1.6841985 23 Ge 1.6841985 -0.3116136 0.2753897 -0.2651114 1.4722203 -0.4031700 0.0686414 -0.2466951 0.6640190 24 Ge 1.6841985 0.3116136 -0.2753897 0.2651114 1.4722203 -0.4031700 -0.0686414 -0.2466951 0.6640190 25 Ge 0.5319010 0.6993191 0.5151352 0.5151352 0.5319010 0.6993191 0.6993191 0.5151352 0.5319010 26 Ge 0.5319010 -0.5151352 0.6993191 -0.6993191 0.5319010 -0.5151352 0.5151352 -0.6993191 0.5319010 27 Ge 0.5319010 0.5151352 -0.6993191 0.6993191 0.5319010 -0.5151352 -0.5151352 -0.6993191 0.5319010 28 Ge 0.5319010 -0.5151352 -0.6993191 -0.6993191 0.5319010 0.5151352 -0.5151352 0.6993191 0.5319010 29 Ge 0.5319010 0.6993191 -0.5151352 0.5151352 0.5319010 -0.6993191 -0.6993191 -0.5151352 0.5319010 30 Ge 0.5319010 -0.6993191 -0.5151352 -0.5151352 0.5319010 0.6993191 -0.6993191 0.5151352 0.5319010 31 Ge 0.5319010 -0.6993191 0.5151352 -0.5151352 0.5319010 -0.6993191 0.6993191 -0.5151352 0.5319010 32 Ge 0.5319010 0.5151352 0.6993191 0.6993191 0.5319010 0.5151352 0.5151352 0.6993191 0.5319010 33 Ge 1.0191626 0.0000000 0.1477205 0.0000000 1.2682041 0.0000000 -0.1477205 0.0000000 1.0191626 34 Ge 1.0191626 -0.1477205 -0.0000000 0.1477205 1.0191626 0.0000000 0.0000000 0.0000000 1.2682041 35 Ge 1.0191626 0.1477205 -0.0000000 -0.1477205 1.0191626 0.0000000 0.0000000 0.0000000 1.2682041 36 Ge 1.2682041 0.0000000 -0.0000000 0.0000000 1.0191626 0.1477205 0.0000000 -0.1477205 1.0191626 37 Ge 1.2682041 0.0000000 -0.0000000 0.0000000 1.0191626 -0.1477205 0.0000000 0.1477205 1.0191626 38 Ge 1.0191626 0.0000000 -0.1477205 0.0000000 1.2682041 0.0000000 0.1477205 0.0000000 1.0191626 39 As -1.2535245 0.3408386 0.3647042 0.3647042 -1.2535245 0.3408386 0.3408386 0.3647042 -1.2535245 40 As -1.2535245 -0.3647042 0.3408386 -0.3408386 -1.2535245 -0.3647042 0.3647042 -0.3408386 -1.2535245 41 As -1.2535245 0.3647042 -0.3408386 0.3408386 -1.2535245 -0.3647042 -0.3647042 -0.3408386 -1.2535245 42 As -1.2535245 -0.3647042 -0.3408386 -0.3408386 -1.2535245 0.3647042 -0.3647042 0.3408386 -1.2535245 43 As -1.2535245 0.3408386 -0.3647042 0.3647042 -1.2535245 -0.3408386 -0.3408386 -0.3647042 -1.2535245 44 As -1.2535245 -0.3408386 -0.3647042 -0.3647042 -1.2535245 0.3408386 -0.3408386 0.3647042 -1.2535245 45 As -1.2535245 -0.3408386 0.3647042 -0.3647042 -1.2535245 -0.3408386 0.3408386 -0.3647042 -1.2535245 46 As -1.2535245 0.3647042 0.3408386 0.3408386 -1.2535245 0.3647042 0.3647042 0.3408386 -1.2535245 47 I -3.3243180 0.0404410 -0.0000000 -0.0404410 -3.3243180 0.0000000 0.0000000 0.0000000 -4.4043372 48 I -3.3243180 0.0000000 0.0404410 0.0000000 -4.4043372 0.0000000 -0.0404410 0.0000000 -3.3243180 49 I -3.3243180 0.0000000 -0.0404410 0.0000000 -4.4043372 0.0000000 0.0404410 0.0000000 -3.3243180 50 I -4.4043372 0.0000000 -0.0000000 0.0000000 -3.3243180 0.0404410 0.0000000 -0.0404410 -3.3243180 51 I -4.4043372 0.0000000 -0.0000000 0.0000000 -3.3243180 -0.0404410 0.0000000 0.0404410 -3.3243180 52 I -3.3243180 -0.0404410 -0.0000000 0.0404410 -3.3243180 0.0000000 0.0000000 0.0000000 -4.4043372 53 I -4.6488131 0.0000000 -0.0000000 0.0000000 -4.6488131 0.0000000 0.0000000 0.0000000 -4.6488131 54 I -4.6488131 0.0000000 -0.0000000 0.0000000 -4.6488131 0.0000000 0.0000000 0.0000000 -4.6488131 ---------------------------------------------------------------------------- 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: 162/162 Permutation basis: 13041/13041 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 584 Number of blocks in projector: 584 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 212 Use standard eigh solver. Tree of FC basis block matrices: - (584, 562), data: False |-- (212, 202), data: True |-- (372, 360), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.226 Solver_block: 200 / 320 - Time: 0.250 Solver_block: 300 / 320 - Time: 0.250 Solver_block: 320 / 320 - Time: 0.066 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.800 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 162/162 Permutation basis: 13041/13041 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 584 Number of blocks in projector: 584 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 212 Use standard eigh solver. Tree of FC basis block matrices: - (584, 562), data: False |-- (212, 202), data: True |-- (372, 360), 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 06:27:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:27:42]------------------------- 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 10.631204930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.631204930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.631204930000001 Atomic positions (fractional): 1 Ge 0.00266446760971 0.11708848904220 0.31018777123500 72.640 2 Ge 0.49733553239029 0.81018777123500 0.38291151095780 72.640 3 Ge 0.49733553239029 0.18981222876500 0.61708848904220 72.640 4 Ge 0.18981222876500 0.38291151095780 0.50266446760971 72.640 5 Ge 0.81018777123500 0.38291151095780 0.49733553239029 72.640 6 Ge 0.61708848904220 0.49733553239029 0.18981222876500 72.640 7 Ge 0.38291151095780 0.50266446760971 0.18981222876500 72.640 8 Ge 0.31018777123500 0.00266446760971 0.11708848904220 72.640 9 Ge 0.11708848904220 0.31018777123500 0.00266446760971 72.640 10 Ge 0.88291151095780 0.68981222876500 0.00266446760971 72.640 11 Ge 0.31018777123500 0.99733553239029 0.88291151095780 72.640 12 Ge 0.88291151095780 0.31018777123500 0.99733553239029 72.640 13 Ge 0.68981222876500 0.99733553239029 0.11708848904220 72.640 14 Ge 0.68981222876500 0.00266446760971 0.88291151095780 72.640 15 Ge 0.11708848904220 0.68981222876500 0.99733553239029 72.640 16 Ge 0.00266446760971 0.88291151095780 0.68981222876500 72.640 17 Ge 0.99733553239029 0.11708848904220 0.68981222876500 72.640 18 Ge 0.99733553239029 0.88291151095780 0.31018777123500 72.640 19 Ge 0.38291151095780 0.49733553239029 0.81018777123500 72.640 20 Ge 0.61708848904220 0.50266446760971 0.81018777123500 72.640 21 Ge 0.18981222876500 0.61708848904220 0.49733553239029 72.640 22 Ge 0.81018777123500 0.61708848904220 0.50266446760971 72.640 23 Ge 0.50266446760971 0.18981222876500 0.38291151095780 72.640 24 Ge 0.50266446760971 0.81018777123500 0.61708848904220 72.640 25 Ge 0.18235947219229 0.18235947219229 0.18235947219229 72.640 26 Ge 0.31764052780771 0.68235947219229 0.31764052780771 72.640 27 Ge 0.31764052780771 0.31764052780771 0.68235947219229 72.640 28 Ge 0.68235947219229 0.31764052780771 0.31764052780771 72.640 29 Ge 0.81764052780771 0.81764052780771 0.18235947219229 72.640 30 Ge 0.18235947219229 0.81764052780771 0.81764052780771 72.640 31 Ge 0.81764052780771 0.18235947219229 0.81764052780771 72.640 32 Ge 0.68235947219229 0.68235947219229 0.68235947219229 72.640 33 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 35 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 37 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 38 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 39 As 0.81578411963101 0.81578411963101 0.81578411963101 74.922 40 As 0.68421588036899 0.31578411963101 0.68421588036899 74.922 41 As 0.68421588036899 0.68421588036899 0.31578411963101 74.922 42 As 0.31578411963101 0.68421588036899 0.68421588036899 74.922 43 As 0.18421588036899 0.18421588036899 0.81578411963101 74.922 44 As 0.81578411963101 0.18421588036899 0.18421588036899 74.922 45 As 0.18421588036899 0.81578411963101 0.18421588036899 74.922 46 As 0.31578411963101 0.31578411963101 0.31578411963101 74.922 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.631204930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.631204930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.631204930000001 Atomic positions (fractional): 1 Ge 0.00266446760971 0.11708848904220 0.31018777123500 72.640 > 1 2 Ge 0.49733553239029 0.81018777123500 0.38291151095780 72.640 > 2 3 Ge 0.49733553239029 0.18981222876500 0.61708848904220 72.640 > 3 4 Ge 0.18981222876500 0.38291151095780 0.50266446760971 72.640 > 4 5 Ge 0.81018777123500 0.38291151095780 0.49733553239029 72.640 > 5 6 Ge 0.61708848904220 0.49733553239029 0.18981222876500 72.640 > 6 7 Ge 0.38291151095780 0.50266446760971 0.18981222876500 72.640 > 7 8 Ge 0.31018777123500 0.00266446760971 0.11708848904220 72.640 > 8 9 Ge 0.11708848904220 0.31018777123500 0.00266446760971 72.640 > 9 10 Ge 0.88291151095780 0.68981222876500 0.00266446760971 72.640 > 10 11 Ge 0.31018777123500 0.99733553239029 0.88291151095780 72.640 > 11 12 Ge 0.88291151095780 0.31018777123500 0.99733553239029 72.640 > 12 13 Ge 0.68981222876500 0.99733553239029 0.11708848904220 72.640 > 13 14 Ge 0.68981222876500 0.00266446760971 0.88291151095780 72.640 > 14 15 Ge 0.11708848904220 0.68981222876500 0.99733553239029 72.640 > 15 16 Ge 0.00266446760971 0.88291151095780 0.68981222876500 72.640 > 16 17 Ge 0.99733553239029 0.11708848904220 0.68981222876500 72.640 > 17 18 Ge 0.99733553239029 0.88291151095780 0.31018777123500 72.640 > 18 19 Ge 0.38291151095780 0.49733553239029 0.81018777123500 72.640 > 19 20 Ge 0.61708848904220 0.50266446760971 0.81018777123500 72.640 > 20 21 Ge 0.18981222876500 0.61708848904220 0.49733553239029 72.640 > 21 22 Ge 0.81018777123500 0.61708848904220 0.50266446760971 72.640 > 22 23 Ge 0.50266446760971 0.18981222876500 0.38291151095780 72.640 > 23 24 Ge 0.50266446760971 0.81018777123500 0.61708848904220 72.640 > 24 25 Ge 0.18235947219229 0.18235947219229 0.18235947219229 72.640 > 25 26 Ge 0.31764052780771 0.68235947219229 0.31764052780771 72.640 > 26 27 Ge 0.31764052780771 0.31764052780771 0.68235947219229 72.640 > 27 28 Ge 0.68235947219229 0.31764052780771 0.31764052780771 72.640 > 28 29 Ge 0.81764052780771 0.81764052780771 0.18235947219229 72.640 > 29 30 Ge 0.18235947219229 0.81764052780771 0.81764052780771 72.640 > 30 31 Ge 0.81764052780771 0.18235947219229 0.81764052780771 72.640 > 31 32 Ge 0.68235947219229 0.68235947219229 0.68235947219229 72.640 > 32 33 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 35 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 36 37 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 37 38 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 38 39 As 0.81578411963101 0.81578411963101 0.81578411963101 74.922 > 39 40 As 0.68421588036899 0.31578411963101 0.68421588036899 74.922 > 40 41 As 0.68421588036899 0.68421588036899 0.31578411963101 74.922 > 41 42 As 0.31578411963101 0.68421588036899 0.68421588036899 74.922 > 42 43 As 0.18421588036899 0.18421588036899 0.81578411963101 74.922 > 43 44 As 0.81578411963101 0.18421588036899 0.18421588036899 74.922 > 44 45 As 0.18421588036899 0.81578411963101 0.18421588036899 74.922 > 45 46 As 0.31578411963101 0.31578411963101 0.31578411963101 74.922 > 46 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 23.4623436 0.0000000 0.0000000 0.0000000 23.4623436 0.0000000 0.0000000 0.0000000 23.4623436 -------------------------- Born effective charges -------------------------- 1 Ge 1.6841985 -0.2753897 0.3116136 -0.0686414 0.6640190 -0.2466951 0.2651114 -0.4031700 1.4722203 2 Ge 1.6841985 -0.3116136 -0.2753897 -0.2651114 1.4722203 0.4031700 -0.0686414 0.2466951 0.6640190 3 Ge 1.6841985 0.3116136 0.2753897 0.2651114 1.4722203 0.4031700 0.0686414 0.2466951 0.6640190 4 Ge 1.4722203 -0.4031700 -0.2651114 -0.2466951 0.6640190 0.0686414 -0.3116136 0.2753897 1.6841985 5 Ge 1.4722203 0.4031700 -0.2651114 0.2466951 0.6640190 -0.0686414 -0.3116136 -0.2753897 1.6841985 6 Ge 0.6640190 0.0686414 0.2466951 0.2753897 1.6841985 0.3116136 0.4031700 0.2651114 1.4722203 7 Ge 0.6640190 0.0686414 -0.2466951 0.2753897 1.6841985 -0.3116136 -0.4031700 -0.2651114 1.4722203 8 Ge 1.4722203 0.2651114 -0.4031700 0.3116136 1.6841985 -0.2753897 -0.2466951 -0.0686414 0.6640190 9 Ge 0.6640190 -0.2466951 -0.0686414 -0.4031700 1.4722203 0.2651114 -0.2753897 0.3116136 1.6841985 10 Ge 0.6640190 -0.2466951 0.0686414 -0.4031700 1.4722203 -0.2651114 0.2753897 -0.3116136 1.6841985 11 Ge 1.4722203 -0.2651114 0.4031700 -0.3116136 1.6841985 -0.2753897 0.2466951 -0.0686414 0.6640190 12 Ge 0.6640190 0.2466951 -0.0686414 0.4031700 1.4722203 -0.2651114 -0.2753897 -0.3116136 1.6841985 13 Ge 1.4722203 0.2651114 0.4031700 0.3116136 1.6841985 0.2753897 0.2466951 0.0686414 0.6640190 14 Ge 1.4722203 -0.2651114 -0.4031700 -0.3116136 1.6841985 0.2753897 -0.2466951 0.0686414 0.6640190 15 Ge 0.6640190 0.2466951 0.0686414 0.4031700 1.4722203 0.2651114 0.2753897 0.3116136 1.6841985 16 Ge 1.6841985 0.2753897 -0.3116136 0.0686414 0.6640190 -0.2466951 -0.2651114 -0.4031700 1.4722203 17 Ge 1.6841985 0.2753897 0.3116136 0.0686414 0.6640190 0.2466951 0.2651114 0.4031700 1.4722203 18 Ge 1.6841985 -0.2753897 -0.3116136 -0.0686414 0.6640190 0.2466951 -0.2651114 0.4031700 1.4722203 19 Ge 0.6640190 -0.0686414 0.2466951 -0.2753897 1.6841985 -0.3116136 0.4031700 -0.2651114 1.4722203 20 Ge 0.6640190 -0.0686414 -0.2466951 -0.2753897 1.6841985 0.3116136 -0.4031700 0.2651114 1.4722203 21 Ge 1.4722203 0.4031700 0.2651114 0.2466951 0.6640190 0.0686414 0.3116136 0.2753897 1.6841985 22 Ge 1.4722203 -0.4031700 0.2651114 -0.2466951 0.6640190 -0.0686414 0.3116136 -0.2753897 1.6841985 23 Ge 1.6841985 -0.3116136 0.2753897 -0.2651114 1.4722203 -0.4031700 0.0686414 -0.2466951 0.6640190 24 Ge 1.6841985 0.3116136 -0.2753897 0.2651114 1.4722203 -0.4031700 -0.0686414 -0.2466951 0.6640190 25 Ge 0.5319010 0.6993191 0.5151352 0.5151352 0.5319010 0.6993191 0.6993191 0.5151352 0.5319010 26 Ge 0.5319010 -0.5151352 0.6993191 -0.6993191 0.5319010 -0.5151352 0.5151352 -0.6993191 0.5319010 27 Ge 0.5319010 0.5151352 -0.6993191 0.6993191 0.5319010 -0.5151352 -0.5151352 -0.6993191 0.5319010 28 Ge 0.5319010 -0.5151352 -0.6993191 -0.6993191 0.5319010 0.5151352 -0.5151352 0.6993191 0.5319010 29 Ge 0.5319010 0.6993191 -0.5151352 0.5151352 0.5319010 -0.6993191 -0.6993191 -0.5151352 0.5319010 30 Ge 0.5319010 -0.6993191 -0.5151352 -0.5151352 0.5319010 0.6993191 -0.6993191 0.5151352 0.5319010 31 Ge 0.5319010 -0.6993191 0.5151352 -0.5151352 0.5319010 -0.6993191 0.6993191 -0.5151352 0.5319010 32 Ge 0.5319010 0.5151352 0.6993191 0.6993191 0.5319010 0.5151352 0.5151352 0.6993191 0.5319010 33 Ge 1.0191626 0.0000000 0.1477205 0.0000000 1.2682041 0.0000000 -0.1477205 0.0000000 1.0191626 34 Ge 1.0191626 -0.1477205 -0.0000000 0.1477205 1.0191626 0.0000000 0.0000000 0.0000000 1.2682041 35 Ge 1.0191626 0.1477205 -0.0000000 -0.1477205 1.0191626 0.0000000 0.0000000 0.0000000 1.2682041 36 Ge 1.2682041 0.0000000 -0.0000000 0.0000000 1.0191626 0.1477205 0.0000000 -0.1477205 1.0191626 37 Ge 1.2682041 0.0000000 -0.0000000 0.0000000 1.0191626 -0.1477205 0.0000000 0.1477205 1.0191626 38 Ge 1.0191626 0.0000000 -0.1477205 0.0000000 1.2682041 0.0000000 0.1477205 0.0000000 1.0191626 39 As -1.2535245 0.3408386 0.3647042 0.3647042 -1.2535245 0.3408386 0.3408386 0.3647042 -1.2535245 40 As -1.2535245 -0.3647042 0.3408386 -0.3408386 -1.2535245 -0.3647042 0.3647042 -0.3408386 -1.2535245 41 As -1.2535245 0.3647042 -0.3408386 0.3408386 -1.2535245 -0.3647042 -0.3647042 -0.3408386 -1.2535245 42 As -1.2535245 -0.3647042 -0.3408386 -0.3408386 -1.2535245 0.3647042 -0.3647042 0.3408386 -1.2535245 43 As -1.2535245 0.3408386 -0.3647042 0.3647042 -1.2535245 -0.3408386 -0.3408386 -0.3647042 -1.2535245 44 As -1.2535245 -0.3408386 -0.3647042 -0.3647042 -1.2535245 0.3408386 -0.3408386 0.3647042 -1.2535245 45 As -1.2535245 -0.3408386 0.3647042 -0.3647042 -1.2535245 -0.3408386 0.3408386 -0.3647042 -1.2535245 46 As -1.2535245 0.3647042 0.3408386 0.3408386 -1.2535245 0.3647042 0.3647042 0.3408386 -1.2535245 47 I -3.3243180 0.0404410 -0.0000000 -0.0404410 -3.3243180 0.0000000 0.0000000 0.0000000 -4.4043372 48 I -3.3243180 0.0000000 0.0404410 0.0000000 -4.4043372 0.0000000 -0.0404410 0.0000000 -3.3243180 49 I -3.3243180 0.0000000 -0.0404410 0.0000000 -4.4043372 0.0000000 0.0404410 0.0000000 -3.3243180 50 I -4.4043372 0.0000000 -0.0000000 0.0000000 -3.3243180 0.0404410 0.0000000 -0.0404410 -3.3243180 51 I -4.4043372 0.0000000 -0.0000000 0.0000000 -3.3243180 -0.0404410 0.0000000 0.0404410 -3.3243180 52 I -3.3243180 -0.0404410 -0.0000000 0.0404410 -3.3243180 0.0000000 0.0000000 0.0000000 -4.4043372 53 I -4.6488131 0.0000000 -0.0000000 0.0000000 -4.6488131 0.0000000 0.0000000 0.0000000 -4.6488131 54 I -4.6488131 0.0000000 -0.0000000 0.0000000 -4.6488131 0.0000000 0.0000000 0.0000000 -4.6488131 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 47, 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[ 53, 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 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 06:27:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:27:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.631204930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.631204930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.631204930000001 Atomic positions (fractional): 1 Ge 0.00266446760971 0.11708848904220 0.31018777123500 72.640 2 Ge 0.49733553239029 0.81018777123500 0.38291151095780 72.640 3 Ge 0.49733553239029 0.18981222876500 0.61708848904220 72.640 4 Ge 0.18981222876500 0.38291151095780 0.50266446760971 72.640 5 Ge 0.81018777123500 0.38291151095780 0.49733553239029 72.640 6 Ge 0.61708848904220 0.49733553239029 0.18981222876500 72.640 7 Ge 0.38291151095780 0.50266446760971 0.18981222876500 72.640 8 Ge 0.31018777123500 0.00266446760971 0.11708848904220 72.640 9 Ge 0.11708848904220 0.31018777123500 0.00266446760971 72.640 10 Ge 0.88291151095780 0.68981222876500 0.00266446760971 72.640 11 Ge 0.31018777123500 0.99733553239029 0.88291151095780 72.640 12 Ge 0.88291151095780 0.31018777123500 0.99733553239029 72.640 13 Ge 0.68981222876500 0.99733553239029 0.11708848904220 72.640 14 Ge 0.68981222876500 0.00266446760971 0.88291151095780 72.640 15 Ge 0.11708848904220 0.68981222876500 0.99733553239029 72.640 16 Ge 0.00266446760971 0.88291151095780 0.68981222876500 72.640 17 Ge 0.99733553239029 0.11708848904220 0.68981222876500 72.640 18 Ge 0.99733553239029 0.88291151095780 0.31018777123500 72.640 19 Ge 0.38291151095780 0.49733553239029 0.81018777123500 72.640 20 Ge 0.61708848904220 0.50266446760971 0.81018777123500 72.640 21 Ge 0.18981222876500 0.61708848904220 0.49733553239029 72.640 22 Ge 0.81018777123500 0.61708848904220 0.50266446760971 72.640 23 Ge 0.50266446760971 0.18981222876500 0.38291151095780 72.640 24 Ge 0.50266446760971 0.81018777123500 0.61708848904220 72.640 25 Ge 0.18235947219229 0.18235947219229 0.18235947219229 72.640 26 Ge 0.31764052780771 0.68235947219229 0.31764052780771 72.640 27 Ge 0.31764052780771 0.31764052780771 0.68235947219229 72.640 28 Ge 0.68235947219229 0.31764052780771 0.31764052780771 72.640 29 Ge 0.81764052780771 0.81764052780771 0.18235947219229 72.640 30 Ge 0.18235947219229 0.81764052780771 0.81764052780771 72.640 31 Ge 0.81764052780771 0.18235947219229 0.81764052780771 72.640 32 Ge 0.68235947219229 0.68235947219229 0.68235947219229 72.640 33 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 34 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 35 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 37 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 38 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 39 As 0.81578411963101 0.81578411963101 0.81578411963101 74.922 40 As 0.68421588036899 0.31578411963101 0.68421588036899 74.922 41 As 0.68421588036899 0.68421588036899 0.31578411963101 74.922 42 As 0.31578411963101 0.68421588036899 0.68421588036899 74.922 43 As 0.18421588036899 0.18421588036899 0.81578411963101 74.922 44 As 0.81578411963101 0.18421588036899 0.18421588036899 74.922 45 As 0.18421588036899 0.81578411963101 0.18421588036899 74.922 46 As 0.31578411963101 0.31578411963101 0.31578411963101 74.922 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.631204930000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.631204930000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.631204930000001 Atomic positions (fractional): 1 Ge 0.00266446760971 0.11708848904220 0.31018777123500 72.640 > 1 2 Ge 0.49733553239029 0.81018777123500 0.38291151095780 72.640 > 2 3 Ge 0.49733553239029 0.18981222876500 0.61708848904220 72.640 > 3 4 Ge 0.18981222876500 0.38291151095780 0.50266446760971 72.640 > 4 5 Ge 0.81018777123500 0.38291151095780 0.49733553239029 72.640 > 5 6 Ge 0.61708848904220 0.49733553239029 0.18981222876500 72.640 > 6 7 Ge 0.38291151095780 0.50266446760971 0.18981222876500 72.640 > 7 8 Ge 0.31018777123500 0.00266446760971 0.11708848904220 72.640 > 8 9 Ge 0.11708848904220 0.31018777123500 0.00266446760971 72.640 > 9 10 Ge 0.88291151095780 0.68981222876500 0.00266446760971 72.640 > 10 11 Ge 0.31018777123500 0.99733553239029 0.88291151095780 72.640 > 11 12 Ge 0.88291151095780 0.31018777123500 0.99733553239029 72.640 > 12 13 Ge 0.68981222876500 0.99733553239029 0.11708848904220 72.640 > 13 14 Ge 0.68981222876500 0.00266446760971 0.88291151095780 72.640 > 14 15 Ge 0.11708848904220 0.68981222876500 0.99733553239029 72.640 > 15 16 Ge 0.00266446760971 0.88291151095780 0.68981222876500 72.640 > 16 17 Ge 0.99733553239029 0.11708848904220 0.68981222876500 72.640 > 17 18 Ge 0.99733553239029 0.88291151095780 0.31018777123500 72.640 > 18 19 Ge 0.38291151095780 0.49733553239029 0.81018777123500 72.640 > 19 20 Ge 0.61708848904220 0.50266446760971 0.81018777123500 72.640 > 20 21 Ge 0.18981222876500 0.61708848904220 0.49733553239029 72.640 > 21 22 Ge 0.81018777123500 0.61708848904220 0.50266446760971 72.640 > 22 23 Ge 0.50266446760971 0.18981222876500 0.38291151095780 72.640 > 23 24 Ge 0.50266446760971 0.81018777123500 0.61708848904220 72.640 > 24 25 Ge 0.18235947219229 0.18235947219229 0.18235947219229 72.640 > 25 26 Ge 0.31764052780771 0.68235947219229 0.31764052780771 72.640 > 26 27 Ge 0.31764052780771 0.31764052780771 0.68235947219229 72.640 > 27 28 Ge 0.68235947219229 0.31764052780771 0.31764052780771 72.640 > 28 29 Ge 0.81764052780771 0.81764052780771 0.18235947219229 72.640 > 29 30 Ge 0.18235947219229 0.81764052780771 0.81764052780771 72.640 > 30 31 Ge 0.81764052780771 0.18235947219229 0.81764052780771 72.640 > 31 32 Ge 0.68235947219229 0.68235947219229 0.68235947219229 72.640 > 32 33 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 33 34 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 34 35 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 35 36 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 36 37 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 37 38 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 38 39 As 0.81578411963101 0.81578411963101 0.81578411963101 74.922 > 39 40 As 0.68421588036899 0.31578411963101 0.68421588036899 74.922 > 40 41 As 0.68421588036899 0.68421588036899 0.31578411963101 74.922 > 41 42 As 0.31578411963101 0.68421588036899 0.68421588036899 74.922 > 42 43 As 0.18421588036899 0.18421588036899 0.81578411963101 74.922 > 43 44 As 0.81578411963101 0.18421588036899 0.18421588036899 74.922 > 44 45 As 0.18421588036899 0.81578411963101 0.18421588036899 74.922 > 45 46 As 0.31578411963101 0.31578411963101 0.31578411963101 74.922 > 46 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 23.4623436 0.0000000 0.0000000 0.0000000 23.4623436 0.0000000 0.0000000 0.0000000 23.4623436 -------------------------- Born effective charges -------------------------- 1 Ge 1.6841985 -0.2753897 0.3116136 -0.0686414 0.6640190 -0.2466951 0.2651114 -0.4031700 1.4722203 2 Ge 1.6841985 -0.3116136 -0.2753897 -0.2651114 1.4722203 0.4031700 -0.0686414 0.2466951 0.6640190 3 Ge 1.6841985 0.3116136 0.2753897 0.2651114 1.4722203 0.4031700 0.0686414 0.2466951 0.6640190 4 Ge 1.4722203 -0.4031700 -0.2651114 -0.2466951 0.6640190 0.0686414 -0.3116136 0.2753897 1.6841985 5 Ge 1.4722203 0.4031700 -0.2651114 0.2466951 0.6640190 -0.0686414 -0.3116136 -0.2753897 1.6841985 6 Ge 0.6640190 0.0686414 0.2466951 0.2753897 1.6841985 0.3116136 0.4031700 0.2651114 1.4722203 7 Ge 0.6640190 0.0686414 -0.2466951 0.2753897 1.6841985 -0.3116136 -0.4031700 -0.2651114 1.4722203 8 Ge 1.4722203 0.2651114 -0.4031700 0.3116136 1.6841985 -0.2753897 -0.2466951 -0.0686414 0.6640190 9 Ge 0.6640190 -0.2466951 -0.0686414 -0.4031700 1.4722203 0.2651114 -0.2753897 0.3116136 1.6841985 10 Ge 0.6640190 -0.2466951 0.0686414 -0.4031700 1.4722203 -0.2651114 0.2753897 -0.3116136 1.6841985 11 Ge 1.4722203 -0.2651114 0.4031700 -0.3116136 1.6841985 -0.2753897 0.2466951 -0.0686414 0.6640190 12 Ge 0.6640190 0.2466951 -0.0686414 0.4031700 1.4722203 -0.2651114 -0.2753897 -0.3116136 1.6841985 13 Ge 1.4722203 0.2651114 0.4031700 0.3116136 1.6841985 0.2753897 0.2466951 0.0686414 0.6640190 14 Ge 1.4722203 -0.2651114 -0.4031700 -0.3116136 1.6841985 0.2753897 -0.2466951 0.0686414 0.6640190 15 Ge 0.6640190 0.2466951 0.0686414 0.4031700 1.4722203 0.2651114 0.2753897 0.3116136 1.6841985 16 Ge 1.6841985 0.2753897 -0.3116136 0.0686414 0.6640190 -0.2466951 -0.2651114 -0.4031700 1.4722203 17 Ge 1.6841985 0.2753897 0.3116136 0.0686414 0.6640190 0.2466951 0.2651114 0.4031700 1.4722203 18 Ge 1.6841985 -0.2753897 -0.3116136 -0.0686414 0.6640190 0.2466951 -0.2651114 0.4031700 1.4722203 19 Ge 0.6640190 -0.0686414 0.2466951 -0.2753897 1.6841985 -0.3116136 0.4031700 -0.2651114 1.4722203 20 Ge 0.6640190 -0.0686414 -0.2466951 -0.2753897 1.6841985 0.3116136 -0.4031700 0.2651114 1.4722203 21 Ge 1.4722203 0.4031700 0.2651114 0.2466951 0.6640190 0.0686414 0.3116136 0.2753897 1.6841985 22 Ge 1.4722203 -0.4031700 0.2651114 -0.2466951 0.6640190 -0.0686414 0.3116136 -0.2753897 1.6841985 23 Ge 1.6841985 -0.3116136 0.2753897 -0.2651114 1.4722203 -0.4031700 0.0686414 -0.2466951 0.6640190 24 Ge 1.6841985 0.3116136 -0.2753897 0.2651114 1.4722203 -0.4031700 -0.0686414 -0.2466951 0.6640190 25 Ge 0.5319010 0.6993191 0.5151352 0.5151352 0.5319010 0.6993191 0.6993191 0.5151352 0.5319010 26 Ge 0.5319010 -0.5151352 0.6993191 -0.6993191 0.5319010 -0.5151352 0.5151352 -0.6993191 0.5319010 27 Ge 0.5319010 0.5151352 -0.6993191 0.6993191 0.5319010 -0.5151352 -0.5151352 -0.6993191 0.5319010 28 Ge 0.5319010 -0.5151352 -0.6993191 -0.6993191 0.5319010 0.5151352 -0.5151352 0.6993191 0.5319010 29 Ge 0.5319010 0.6993191 -0.5151352 0.5151352 0.5319010 -0.6993191 -0.6993191 -0.5151352 0.5319010 30 Ge 0.5319010 -0.6993191 -0.5151352 -0.5151352 0.5319010 0.6993191 -0.6993191 0.5151352 0.5319010 31 Ge 0.5319010 -0.6993191 0.5151352 -0.5151352 0.5319010 -0.6993191 0.6993191 -0.5151352 0.5319010 32 Ge 0.5319010 0.5151352 0.6993191 0.6993191 0.5319010 0.5151352 0.5151352 0.6993191 0.5319010 33 Ge 1.0191626 0.0000000 0.1477205 0.0000000 1.2682041 0.0000000 -0.1477205 0.0000000 1.0191626 34 Ge 1.0191626 -0.1477205 -0.0000000 0.1477205 1.0191626 0.0000000 0.0000000 0.0000000 1.2682041 35 Ge 1.0191626 0.1477205 -0.0000000 -0.1477205 1.0191626 0.0000000 0.0000000 0.0000000 1.2682041 36 Ge 1.2682041 0.0000000 -0.0000000 0.0000000 1.0191626 0.1477205 0.0000000 -0.1477205 1.0191626 37 Ge 1.2682041 0.0000000 -0.0000000 0.0000000 1.0191626 -0.1477205 0.0000000 0.1477205 1.0191626 38 Ge 1.0191626 0.0000000 -0.1477205 0.0000000 1.2682041 0.0000000 0.1477205 0.0000000 1.0191626 39 As -1.2535245 0.3408386 0.3647042 0.3647042 -1.2535245 0.3408386 0.3408386 0.3647042 -1.2535245 40 As -1.2535245 -0.3647042 0.3408386 -0.3408386 -1.2535245 -0.3647042 0.3647042 -0.3408386 -1.2535245 41 As -1.2535245 0.3647042 -0.3408386 0.3408386 -1.2535245 -0.3647042 -0.3647042 -0.3408386 -1.2535245 42 As -1.2535245 -0.3647042 -0.3408386 -0.3408386 -1.2535245 0.3647042 -0.3647042 0.3408386 -1.2535245 43 As -1.2535245 0.3408386 -0.3647042 0.3647042 -1.2535245 -0.3408386 -0.3408386 -0.3647042 -1.2535245 44 As -1.2535245 -0.3408386 -0.3647042 -0.3647042 -1.2535245 0.3408386 -0.3408386 0.3647042 -1.2535245 45 As -1.2535245 -0.3408386 0.3647042 -0.3647042 -1.2535245 -0.3408386 0.3408386 -0.3647042 -1.2535245 46 As -1.2535245 0.3647042 0.3408386 0.3408386 -1.2535245 0.3647042 0.3647042 0.3408386 -1.2535245 47 I -3.3243180 0.0404410 -0.0000000 -0.0404410 -3.3243180 0.0000000 0.0000000 0.0000000 -4.4043372 48 I -3.3243180 0.0000000 0.0404410 0.0000000 -4.4043372 0.0000000 -0.0404410 0.0000000 -3.3243180 49 I -3.3243180 0.0000000 -0.0404410 0.0000000 -4.4043372 0.0000000 0.0404410 0.0000000 -3.3243180 50 I -4.4043372 0.0000000 -0.0000000 0.0000000 -3.3243180 0.0404410 0.0000000 -0.0404410 -3.3243180 51 I -4.4043372 0.0000000 -0.0000000 0.0000000 -3.3243180 -0.0404410 0.0000000 0.0404410 -3.3243180 52 I -3.3243180 -0.0404410 -0.0000000 0.0404410 -3.3243180 0.0000000 0.0000000 0.0000000 -4.4043372 53 I -4.6488131 0.0000000 -0.0000000 0.0000000 -4.6488131 0.0000000 0.0000000 0.0000000 -4.6488131 54 I -4.6488131 0.0000000 -0.0000000 0.0000000 -4.6488131 0.0000000 0.0000000 0.0000000 -4.6488131 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) 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 ... [ 5 5 5 ] 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: 0.39, Number of G-points: 305, Lambda: 0.20 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: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 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 1.570 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 -0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 -0.000 0.000) 0.000 1.578 ( -0.000 0.000 0.000) 0.000 1.586 ( -0.000 -0.000 0.000) 0.000 1.586 ( -0.000 -0.000 0.000) 0.000 1.586 ( 0.000 -0.000 0.000) 0.000 1.669 ( 0.000 -0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 -0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 -0.000 0.000) 0.000 1.809 ( 0.000 -0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 -0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.148 ( -0.000 -0.000 0.000) 0.000 2.148 ( 0.000 -0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.151 ( -0.000 -0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 -0.000 0.000) 0.000 2.214 ( 0.000 -0.000 0.000) 0.000 2.214 ( 0.000 -0.000 0.000) 0.000 2.225 ( -0.000 -0.000 0.000) 0.000 2.225 ( -0.000 -0.000 0.000) 0.000 2.225 ( -0.000 -0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 -0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 -0.000 0.000) 0.000 2.373 ( -0.000 0.000 0.000) 0.000 2.377 ( -0.000 -0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.390 ( -0.000 -0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 -0.000 0.000) 0.000 2.465 ( 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 2.472 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.478 ( -0.000 -0.000 0.000) 0.000 2.488 ( -0.000 -0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.488 ( -0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 -0.000 0.000) 0.000 2.581 ( -0.000 0.000 0.000) 0.000 2.581 ( -0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 -0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 -0.000 0.000) 0.000 3.852 ( -0.000 -0.000 0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 -0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.990 ( -0.000 0.000 0.000) 0.000 4.990 ( 0.000 -0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.118 ( 0.000 -0.000 0.000) 0.000 5.118 ( 0.000 0.000 0.000) 0.000 5.118 ( -0.000 0.000 0.000) 0.000 5.140 ( -0.000 0.000 0.000) 0.000 5.140 ( 0.000 -0.000 0.000) 0.000 5.583 ( -0.000 -0.000 0.000) 0.000 5.583 ( -0.000 -0.000 0.000) 0.000 5.583 ( -0.000 -0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.689 ( -0.000 -0.000 0.000) 0.000 5.848 ( -0.000 -0.000 0.000) 0.000 5.848 ( 0.000 -0.000 0.000) 0.000 5.848 ( 0.000 -0.000 0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.366 ( -0.000 -0.000 0.000) 0.000 6.382 ( -0.000 -0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.382 ( -0.000 0.000 0.000) 0.000 6.475 ( -0.000 0.000 0.000) 0.000 6.596 ( -0.000 -0.000 0.000) 0.000 6.776 ( 0.000 -0.000 0.000) 0.000 6.776 ( 0.000 -0.000 0.000) 0.000 6.776 ( -0.000 0.000 0.000) 0.000 6.886 ( -0.000 -0.000 0.000) 0.000 6.886 ( 0.000 0.000 0.000) 0.000 6.886 ( -0.000 0.000 0.000) 0.000 6.985 ( 0.000 0.000 0.000) 0.000 6.985 ( 0.000 0.000 0.000) 0.000 6.985 ( -0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 -0.000 0.000) 0.000 7.128 ( -0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.246 ( 0.000 0.000 0.000) 0.000 7.246 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 -0.000 0.000) 0.000 7.489 ( -0.000 0.000 0.000) 0.000 7.489 ( -0.000 0.000 0.000) 0.000 7.489 ( 0.000 -0.000 0.000) 0.000 7.675 ( -0.000 -0.000 0.000) 0.000 7.675 ( -0.000 -0.000 0.000) 0.000 7.675 ( -0.000 -0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.801 ( 0.000 0.000 0.000) 0.000 7.801 ( 0.000 0.000 0.000) 0.000 7.801 ( 0.000 0.000 0.000) 0.000 7.857 ( 0.000 0.000 0.000) 0.000 7.981 ( 0.000 -0.000 0.000) 0.000 7.981 ( -0.000 -0.000 0.000) 0.000 7.981 ( -0.000 -0.000 0.000) 0.000 8.104 ( 0.000 -0.000 0.000) 0.000 8.298 ( 0.000 -0.000 0.000) 0.000 8.298 ( 0.000 0.000 0.000) 0.000 8.298 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.370 ( -0.000 -0.000 0.000) 0.000 8.370 ( -0.000 0.000 0.000) 0.000 8.370 ( 0.000 0.000 0.000) 0.000 8.384 ( 0.000 -0.000 0.000) 0.000 8.384 ( 0.000 0.000 0.000) 0.000 8.398 ( 0.000 0.000 0.000) 0.000 8.398 ( 0.000 -0.000 0.000) 0.000 8.398 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 0.000 0.000) 0.000 8.430 ( 0.000 -0.000 0.000) 0.000 8.466 ( 0.000 -0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 -0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.525 ( -0.000 -0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 25.403 0.000 0.000) 25.403 0.487 ( 25.403 0.000 0.000) 25.403 0.826 ( 41.889 0.000 0.000) 41.889 1.539 ( -4.940 0.000 0.000) 4.940 1.539 ( -4.940 0.000 0.000) 4.940 1.567 ( -0.563 0.000 0.000) 0.563 1.567 ( -0.563 0.000 0.000) 0.563 1.572 ( 0.155 0.000 0.000) 0.155 1.578 ( -0.018 0.000 0.000) 0.018 1.592 ( 0.480 0.000 0.000) 0.480 1.592 ( 0.643 0.000 0.000) 0.643 1.592 ( 0.643 0.000 0.000) 0.643 1.657 ( -1.444 0.000 0.000) 1.444 1.657 ( -1.444 0.000 0.000) 1.444 1.744 ( 0.280 0.000 0.000) 0.280 1.788 ( -2.580 0.000 0.000) 2.580 1.788 ( -2.580 0.000 0.000) 2.580 1.845 ( 1.397 0.000 0.000) 1.397 2.000 ( -2.263 0.000 0.000) 2.263 2.000 ( -2.263 0.000 0.000) 2.263 2.012 ( -3.174 0.000 0.000) 3.174 2.097 ( -2.731 0.000 0.000) 2.731 2.100 ( -1.759 0.000 0.000) 1.759 2.100 ( -1.759 0.000 0.000) 1.759 2.125 ( -1.549 0.000 0.000) 1.549 2.138 ( -1.457 0.000 0.000) 1.457 2.138 ( -1.457 0.000 0.000) 1.457 2.184 ( -1.335 0.000 0.000) 1.335 2.190 ( -1.135 0.000 0.000) 1.135 2.197 ( 2.151 0.000 0.000) 2.151 2.211 ( -0.247 0.000 0.000) 0.247 2.221 ( 1.065 0.000 0.000) 1.065 2.238 ( -1.132 0.000 0.000) 1.132 2.238 ( -1.132 0.000 0.000) 1.132 2.243 ( 0.112 0.000 0.000) 0.112 2.294 ( 1.419 0.000 0.000) 1.419 2.294 ( 1.419 0.000 0.000) 1.419 2.311 ( -1.125 0.000 0.000) 1.125 2.360 ( -2.353 0.000 0.000) 2.353 2.367 ( 0.302 0.000 0.000) 0.302 2.369 ( 0.872 0.000 0.000) 0.872 2.369 ( 0.872 0.000 0.000) 0.872 2.383 ( 0.509 0.000 0.000) 0.509 2.394 ( -0.362 0.000 0.000) 0.362 2.394 ( -0.362 0.000 0.000) 0.362 2.398 ( 0.544 0.000 0.000) 0.544 2.408 ( 2.226 0.000 0.000) 2.226 2.424 ( 0.847 0.000 0.000) 0.847 2.424 ( 0.847 0.000 0.000) 0.847 2.439 ( 1.323 0.000 0.000) 1.323 2.450 ( -0.832 0.000 0.000) 0.832 2.476 ( 0.010 0.000 0.000) 0.010 2.477 ( -0.253 0.000 0.000) 0.253 2.486 ( 0.031 0.000 0.000) 0.031 2.486 ( 0.031 0.000 0.000) 0.031 2.490 ( 0.678 0.000 0.000) 0.678 2.500 ( 1.948 0.000 0.000) 1.948 2.500 ( 1.948 0.000 0.000) 1.948 2.506 ( -0.126 0.000 0.000) 0.126 2.573 ( 0.231 0.000 0.000) 0.231 2.573 ( 0.231 0.000 0.000) 0.231 2.587 ( 0.514 0.000 0.000) 0.514 2.588 ( 0.189 0.000 0.000) 0.189 2.610 ( 2.139 0.000 0.000) 2.139 2.610 ( 2.139 0.000 0.000) 2.139 2.885 ( -2.180 0.000 0.000) 2.180 2.890 ( 0.483 0.000 0.000) 0.483 2.890 ( 0.483 0.000 0.000) 0.483 2.903 ( 0.312 0.000 0.000) 0.312 2.903 ( 0.312 0.000 0.000) 0.312 3.042 ( -0.419 0.000 0.000) 0.419 3.512 ( -27.210 0.000 0.000) 27.210 3.914 ( 6.003 0.000 0.000) 6.003 4.042 ( 2.720 0.000 0.000) 2.720 4.255 ( 3.040 0.000 0.000) 3.040 4.255 ( 3.040 0.000 0.000) 3.040 4.477 ( 11.980 0.000 0.000) 11.980 4.786 ( -13.237 0.000 0.000) 13.237 4.786 ( -13.237 0.000 0.000) 13.237 4.875 ( -9.572 0.000 0.000) 9.572 5.117 ( -1.035 0.000 0.000) 1.035 5.150 ( 3.203 0.000 0.000) 3.203 5.216 ( 3.270 0.000 0.000) 3.270 5.277 ( 8.015 0.000 0.000) 8.015 5.277 ( 8.015 0.000 0.000) 8.015 5.511 ( -6.887 0.000 0.000) 6.887 5.573 ( -0.039 0.000 0.000) 0.039 5.573 ( -0.039 0.000 0.000) 0.039 5.692 ( 9.466 0.000 0.000) 9.466 5.720 ( 3.553 0.000 0.000) 3.553 5.896 ( 4.359 0.000 0.000) 4.359 5.896 ( 4.359 0.000 0.000) 4.359 5.909 ( 4.455 0.000 0.000) 4.455 6.315 ( -3.973 0.000 0.000) 3.973 6.315 ( -3.973 0.000 0.000) 3.973 6.316 ( -5.382 0.000 0.000) 5.382 6.354 ( -2.203 0.000 0.000) 2.203 6.395 ( 0.193 0.000 0.000) 0.193 6.395 ( 0.193 0.000 0.000) 0.193 6.467 ( -1.303 0.000 0.000) 1.303 6.617 ( 2.048 0.000 0.000) 2.048 6.776 ( -1.481 0.000 0.000) 1.481 6.786 ( 0.968 0.000 0.000) 0.968 6.786 ( 0.968 0.000 0.000) 0.968 6.882 ( -0.323 0.000 0.000) 0.323 6.883 ( -0.341 0.000 0.000) 0.341 6.883 ( -0.341 0.000 0.000) 0.341 6.953 ( -4.171 0.000 0.000) 4.171 6.974 ( -0.910 0.000 0.000) 0.910 6.974 ( -0.910 0.000 0.000) 0.910 7.013 ( 0.692 0.000 0.000) 0.692 7.024 ( 1.644 0.000 0.000) 1.644 7.135 ( 1.016 0.000 0.000) 1.016 7.135 ( 0.604 0.000 0.000) 0.604 7.135 ( 0.604 0.000 0.000) 0.604 7.250 ( -0.159 0.000 0.000) 0.159 7.256 ( 0.981 0.000 0.000) 0.981 7.390 ( -0.601 0.000 0.000) 0.601 7.461 ( -2.518 0.000 0.000) 2.518 7.508 ( 1.961 0.000 0.000) 1.961 7.508 ( 1.961 0.000 0.000) 1.961 7.653 ( 0.276 0.000 0.000) 0.276 7.659 ( -4.791 0.000 0.000) 4.791 7.666 ( -1.182 0.000 0.000) 1.182 7.666 ( -1.182 0.000 0.000) 1.182 7.764 ( -1.030 0.000 0.000) 1.030 7.764 ( -1.030 0.000 0.000) 1.030 7.765 ( -2.493 0.000 0.000) 2.493 7.795 ( -0.617 0.000 0.000) 0.617 7.795 ( -0.617 0.000 0.000) 0.617 7.829 ( 6.176 0.000 0.000) 6.176 7.840 ( 3.743 0.000 0.000) 3.743 7.889 ( 2.348 0.000 0.000) 2.348 7.996 ( -0.373 0.000 0.000) 0.373 8.000 ( 1.670 0.000 0.000) 1.670 8.000 ( 1.670 0.000 0.000) 1.670 8.114 ( 1.462 0.000 0.000) 1.462 8.288 ( -1.083 0.000 0.000) 1.083 8.291 ( -0.638 0.000 0.000) 0.638 8.291 ( -0.638 0.000 0.000) 0.638 8.354 ( -0.573 0.000 0.000) 0.573 8.359 ( -0.178 0.000 0.000) 0.178 8.362 ( -0.510 0.000 0.000) 0.510 8.367 ( -0.212 0.000 0.000) 0.212 8.367 ( -0.212 0.000 0.000) 0.212 8.382 ( -0.233 0.000 0.000) 0.233 8.387 ( -0.750 0.000 0.000) 0.750 8.387 ( -0.750 0.000 0.000) 0.750 8.392 ( 0.799 0.000 0.000) 0.799 8.398 ( 0.125 0.000 0.000) 0.125 8.433 ( 0.055 0.000 0.000) 0.055 8.441 ( 0.821 0.000 0.000) 0.821 8.441 ( 0.821 0.000 0.000) 0.821 8.469 ( 0.391 0.000 0.000) 0.391 8.471 ( 0.499 0.000 0.000) 0.499 8.471 ( 0.499 0.000 0.000) 0.499 8.489 ( -1.501 0.000 0.000) 1.501 8.520 ( -0.499 0.000 0.000) 0.499 8.520 ( -0.499 0.000 0.000) 0.499 8.534 ( 0.122 0.000 0.000) 0.122 8.558 ( -0.911 0.000 0.000) 0.911 8.569 ( -0.154 0.000 0.000) 0.154 ======================= Grid point 2 (3/10) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 22.949 0.000 0.000) 22.949 0.945 ( 22.949 0.000 0.000) 22.949 1.330 ( -17.055 0.000 0.000) 17.055 1.330 ( -17.055 0.000 0.000) 17.055 1.470 ( 20.154 0.000 0.000) 20.154 1.558 ( -0.319 0.000 0.000) 0.319 1.558 ( -0.319 0.000 0.000) 0.319 1.575 ( 0.116 0.000 0.000) 0.116 1.578 ( -0.045 0.000 0.000) 0.045 1.597 ( -0.505 0.000 0.000) 0.505 1.605 ( 0.492 0.000 0.000) 0.492 1.605 ( 0.492 0.000 0.000) 0.492 1.629 ( -0.927 0.000 0.000) 0.927 1.629 ( -0.927 0.000 0.000) 0.927 1.750 ( -0.841 0.000 0.000) 0.841 1.750 ( -0.841 0.000 0.000) 0.841 1.802 ( 8.217 0.000 0.000) 8.217 1.904 ( 6.594 0.000 0.000) 6.594 1.929 ( -5.081 0.000 0.000) 5.081 1.999 ( 0.998 0.000 0.000) 0.998 1.999 ( 0.998 0.000 0.000) 0.998 2.064 ( -1.733 0.000 0.000) 1.733 2.082 ( -0.582 0.000 0.000) 0.582 2.082 ( -0.582 0.000 0.000) 0.582 2.096 ( -1.457 0.000 0.000) 1.457 2.114 ( -0.753 0.000 0.000) 0.753 2.114 ( -0.753 0.000 0.000) 0.753 2.115 ( -6.015 0.000 0.000) 6.015 2.195 ( 1.295 0.000 0.000) 1.295 2.207 ( -0.130 0.000 0.000) 0.130 2.221 ( -0.319 0.000 0.000) 0.319 2.221 ( -0.319 0.000 0.000) 0.319 2.233 ( -0.196 0.000 0.000) 0.196 2.233 ( 0.827 0.000 0.000) 0.827 2.249 ( 1.176 0.000 0.000) 1.176 2.279 ( -1.951 0.000 0.000) 1.951 2.281 ( -1.292 0.000 0.000) 1.292 2.281 ( -1.292 0.000 0.000) 1.292 2.338 ( 1.758 0.000 0.000) 1.758 2.381 ( -0.115 0.000 0.000) 0.115 2.384 ( -0.199 0.000 0.000) 0.199 2.384 ( -0.199 0.000 0.000) 0.199 2.394 ( 0.720 0.000 0.000) 0.720 2.394 ( 0.720 0.000 0.000) 0.720 2.400 ( 1.116 0.000 0.000) 1.116 2.403 ( 0.359 0.000 0.000) 0.359 2.434 ( 0.649 0.000 0.000) 0.649 2.440 ( -0.269 0.000 0.000) 0.269 2.453 ( 1.842 0.000 0.000) 1.842 2.453 ( 1.842 0.000 0.000) 1.842 2.461 ( 0.701 0.000 0.000) 0.701 2.470 ( -0.504 0.000 0.000) 0.504 2.480 ( -0.838 0.000 0.000) 0.838 2.480 ( -0.838 0.000 0.000) 0.838 2.482 ( 0.462 0.000 0.000) 0.462 2.489 ( -0.787 0.000 0.000) 0.787 2.516 ( 2.548 0.000 0.000) 2.548 2.528 ( 0.834 0.000 0.000) 0.834 2.528 ( 0.834 0.000 0.000) 0.834 2.578 ( 0.167 0.000 0.000) 0.167 2.578 ( 0.167 0.000 0.000) 0.167 2.593 ( -0.253 0.000 0.000) 0.253 2.599 ( 0.768 0.000 0.000) 0.768 2.643 ( 1.060 0.000 0.000) 1.060 2.643 ( 1.060 0.000 0.000) 1.060 2.730 ( -16.235 0.000 0.000) 16.235 2.901 ( 0.524 0.000 0.000) 0.524 2.901 ( 0.524 0.000 0.000) 0.524 2.907 ( 0.036 0.000 0.000) 0.036 2.907 ( 0.036 0.000 0.000) 0.036 3.038 ( 0.371 0.000 0.000) 0.371 3.104 ( -10.347 0.000 0.000) 10.347 4.040 ( 6.061 0.000 0.000) 6.061 4.093 ( 0.883 0.000 0.000) 0.883 4.339 ( 5.355 0.000 0.000) 5.355 4.339 ( 5.355 0.000 0.000) 5.355 4.562 ( -9.376 0.000 0.000) 9.376 4.562 ( -9.376 0.000 0.000) 9.376 4.606 ( 3.794 0.000 0.000) 3.794 4.706 ( -7.564 0.000 0.000) 7.564 5.145 ( 3.751 0.000 0.000) 3.751 5.212 ( -1.445 0.000 0.000) 1.445 5.245 ( 4.789 0.000 0.000) 4.789 5.358 ( 1.287 0.000 0.000) 1.287 5.358 ( 1.287 0.000 0.000) 1.287 5.370 ( -7.518 0.000 0.000) 7.518 5.599 ( 1.821 0.000 0.000) 1.821 5.599 ( 1.821 0.000 0.000) 1.821 5.817 ( 5.901 0.000 0.000) 5.901 5.872 ( 4.343 0.000 0.000) 4.343 5.978 ( 3.266 0.000 0.000) 3.266 5.978 ( 3.266 0.000 0.000) 3.266 5.982 ( 6.546 0.000 0.000) 6.546 6.171 ( -9.889 0.000 0.000) 9.889 6.239 ( -3.145 0.000 0.000) 3.145 6.239 ( -3.145 0.000 0.000) 3.145 6.345 ( 2.123 0.000 0.000) 2.123 6.392 ( -0.215 0.000 0.000) 0.215 6.392 ( -0.215 0.000 0.000) 0.215 6.415 ( -4.077 0.000 0.000) 4.077 6.666 ( 3.034 0.000 0.000) 3.034 6.728 ( -3.391 0.000 0.000) 3.391 6.806 ( 0.837 0.000 0.000) 0.837 6.806 ( 0.837 0.000 0.000) 0.837 6.873 ( -0.567 0.000 0.000) 0.567 6.873 ( -0.567 0.000 0.000) 0.567 6.877 ( -0.058 0.000 0.000) 0.058 6.890 ( -1.832 0.000 0.000) 1.832 6.960 ( -0.372 0.000 0.000) 0.372 6.960 ( -0.372 0.000 0.000) 0.372 7.028 ( 0.848 0.000 0.000) 0.848 7.040 ( -0.120 0.000 0.000) 0.120 7.144 ( 0.262 0.000 0.000) 0.262 7.144 ( 0.262 0.000 0.000) 0.262 7.175 ( 2.990 0.000 0.000) 2.990 7.227 ( -2.222 0.000 0.000) 2.222 7.285 ( 2.219 0.000 0.000) 2.219 7.340 ( -3.501 0.000 0.000) 3.501 7.482 ( 3.675 0.000 0.000) 3.675 7.559 ( 3.266 0.000 0.000) 3.266 7.559 ( 3.266 0.000 0.000) 3.266 7.566 ( -4.898 0.000 0.000) 4.898 7.623 ( -3.140 0.000 0.000) 3.140 7.623 ( -3.140 0.000 0.000) 3.140 7.676 ( 1.900 0.000 0.000) 1.900 7.718 ( -2.444 0.000 0.000) 2.444 7.756 ( 0.130 0.000 0.000) 0.130 7.756 ( 0.130 0.000 0.000) 0.130 7.782 ( -0.636 0.000 0.000) 0.636 7.782 ( -0.636 0.000 0.000) 0.636 7.899 ( 2.084 0.000 0.000) 2.084 7.905 ( 1.637 0.000 0.000) 1.637 7.932 ( 2.310 0.000 0.000) 2.310 7.975 ( -1.907 0.000 0.000) 1.907 8.028 ( 0.949 0.000 0.000) 0.949 8.028 ( 0.949 0.000 0.000) 0.949 8.173 ( 4.478 0.000 0.000) 4.478 8.251 ( -3.125 0.000 0.000) 3.125 8.279 ( -0.466 0.000 0.000) 0.466 8.279 ( -0.466 0.000 0.000) 0.466 8.341 ( -0.469 0.000 0.000) 0.469 8.344 ( -0.706 0.000 0.000) 0.706 8.364 ( -0.084 0.000 0.000) 0.084 8.364 ( -0.084 0.000 0.000) 0.084 8.366 ( 0.416 0.000 0.000) 0.416 8.375 ( -0.468 0.000 0.000) 0.468 8.377 ( -0.333 0.000 0.000) 0.333 8.377 ( -0.333 0.000 0.000) 0.333 8.404 ( 0.393 0.000 0.000) 0.393 8.406 ( 0.401 0.000 0.000) 0.401 8.437 ( 0.565 0.000 0.000) 0.565 8.453 ( 0.349 0.000 0.000) 0.349 8.453 ( 0.349 0.000 0.000) 0.349 8.459 ( -1.572 0.000 0.000) 1.572 8.483 ( 0.567 0.000 0.000) 0.567 8.483 ( 0.567 0.000 0.000) 0.567 8.484 ( 1.196 0.000 0.000) 1.196 8.509 ( -0.569 0.000 0.000) 0.569 8.509 ( -0.569 0.000 0.000) 0.569 8.513 ( -1.739 0.000 0.000) 1.739 8.557 ( 0.428 0.000 0.000) 0.428 8.565 ( -0.330 0.000 0.000) 0.330 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 16.066 16.066 0.000) 22.720 0.680 ( 17.182 17.182 0.000) 24.299 1.164 ( 27.114 27.114 0.000) 38.345 1.514 ( -3.047 -3.047 0.000) 4.309 1.527 ( -2.193 -2.193 0.000) 3.101 1.556 ( -1.007 -1.007 0.000) 1.423 1.567 ( -0.313 -0.313 0.000) 0.443 1.571 ( 0.007 0.007 0.000) 0.010 1.587 ( -0.075 -0.075 0.000) 0.106 1.590 ( 0.545 0.545 0.000) 0.771 1.595 ( 0.263 0.263 0.000) 0.372 1.601 ( 0.502 0.502 0.000) 0.710 1.640 ( -2.045 -2.045 0.000) 2.891 1.647 ( -1.282 -1.282 0.000) 1.814 1.731 ( 0.428 0.428 0.000) 0.606 1.789 ( -0.708 -0.708 0.000) 1.001 1.808 ( -1.675 -1.675 0.000) 2.369 1.857 ( 2.685 2.685 0.000) 3.797 1.866 ( -7.384 -7.384 0.000) 10.442 1.991 ( -2.876 -2.876 0.000) 4.067 1.995 ( -0.340 -0.340 0.000) 0.480 2.056 ( -2.377 -2.377 0.000) 3.361 2.063 ( -2.565 -2.565 0.000) 3.628 2.088 ( -1.214 -1.214 0.000) 1.717 2.103 ( -0.762 -0.762 0.000) 1.077 2.122 ( -1.079 -1.079 0.000) 1.525 2.135 ( -1.411 -1.411 0.000) 1.996 2.162 ( -0.838 -0.838 0.000) 1.185 2.207 ( -0.172 -0.172 0.000) 0.244 2.209 ( -0.068 -0.068 0.000) 0.096 2.214 ( -0.666 -0.666 0.000) 0.942 2.230 ( 0.349 0.349 0.000) 0.494 2.238 ( 0.379 0.379 0.000) 0.535 2.257 ( 1.630 1.630 0.000) 2.304 2.272 ( 0.857 0.857 0.000) 1.212 2.282 ( -1.376 -1.376 0.000) 1.946 2.292 ( -0.988 -0.988 0.000) 1.397 2.301 ( 0.440 0.440 0.000) 0.622 2.349 ( -1.194 -1.194 0.000) 1.688 2.355 ( -0.897 -0.897 0.000) 1.269 2.366 ( 1.122 1.122 0.000) 1.587 2.366 ( -1.987 -1.987 0.000) 2.811 2.381 ( 0.417 0.417 0.000) 0.590 2.397 ( 0.771 0.771 0.000) 1.090 2.400 ( 0.304 0.304 0.000) 0.430 2.403 ( 0.646 0.646 0.000) 0.914 2.408 ( 0.681 0.681 0.000) 0.963 2.422 ( 0.941 0.941 0.000) 1.330 2.426 ( 1.502 1.502 0.000) 2.125 2.452 ( 0.128 0.128 0.000) 0.182 2.465 ( -0.619 -0.619 0.000) 0.876 2.473 ( 0.137 0.137 0.000) 0.193 2.479 ( -0.348 -0.348 0.000) 0.491 2.489 ( 1.800 1.800 0.000) 2.546 2.489 ( -0.109 -0.109 0.000) 0.154 2.498 ( 0.878 0.878 0.000) 1.241 2.507 ( 0.699 0.699 0.000) 0.988 2.513 ( 1.178 1.178 0.000) 1.666 2.526 ( 0.831 0.831 0.000) 1.175 2.581 ( 0.809 0.809 0.000) 1.144 2.583 ( 1.011 1.011 0.000) 1.430 2.595 ( 0.502 0.502 0.000) 0.710 2.605 ( 0.993 0.993 0.000) 1.404 2.620 ( 1.289 1.289 0.000) 1.823 2.628 ( 1.727 1.727 0.000) 2.443 2.891 ( -0.334 -0.334 0.000) 0.472 2.892 ( -0.054 -0.054 0.000) 0.077 2.896 ( 0.326 0.326 0.000) 0.461 2.901 ( 0.493 0.493 0.000) 0.698 2.907 ( 0.314 0.314 0.000) 0.445 3.037 ( -0.345 -0.345 0.000) 0.488 3.514 ( -11.937 -11.937 0.000) 16.882 3.641 ( -9.140 -9.140 0.000) 12.927 4.034 ( 4.237 4.237 0.000) 5.993 4.279 ( -8.946 -8.946 0.000) 12.651 4.283 ( 3.083 3.083 0.000) 4.360 4.566 ( 7.573 7.573 0.000) 10.710 4.703 ( -1.359 -1.359 0.000) 1.921 4.720 ( -7.129 -7.129 0.000) 10.082 4.907 ( -1.348 -1.348 0.000) 1.906 5.060 ( -3.172 -3.172 0.000) 4.486 5.159 ( 1.350 1.350 0.000) 1.909 5.222 ( 1.451 1.451 0.000) 2.053 5.337 ( 6.207 6.207 0.000) 8.778 5.383 ( -6.954 -6.954 0.000) 9.835 5.430 ( 9.232 9.232 0.000) 13.055 5.518 ( -0.305 -0.305 0.000) 0.432 5.683 ( 4.092 4.092 0.000) 5.787 5.719 ( 1.533 1.533 0.000) 2.169 5.804 ( 4.543 4.543 0.000) 6.424 5.882 ( 4.223 4.223 0.000) 5.972 5.898 ( 0.796 0.796 0.000) 1.126 5.977 ( 3.324 3.324 0.000) 4.700 6.245 ( -4.690 -4.690 0.000) 6.632 6.265 ( -3.474 -3.474 0.000) 4.913 6.319 ( -2.518 -2.518 0.000) 3.561 6.358 ( -2.434 -2.434 0.000) 3.442 6.364 ( -1.295 -1.295 0.000) 1.831 6.394 ( 0.885 0.885 0.000) 1.252 6.472 ( -0.101 -0.101 0.000) 0.143 6.635 ( 1.731 1.731 0.000) 2.448 6.777 ( -0.695 -0.695 0.000) 0.983 6.780 ( 0.191 0.191 0.000) 0.270 6.790 ( 0.323 0.323 0.000) 0.457 6.867 ( -1.446 -1.446 0.000) 2.044 6.875 ( -0.564 -0.564 0.000) 0.797 6.885 ( -0.111 -0.111 0.000) 0.157 6.923 ( -2.788 -2.788 0.000) 3.942 6.959 ( -1.542 -1.542 0.000) 2.181 6.961 ( -0.271 -0.271 0.000) 0.383 7.025 ( 0.887 0.887 0.000) 1.254 7.058 ( 2.400 2.400 0.000) 3.394 7.126 ( -0.079 -0.079 0.000) 0.112 7.143 ( 0.672 0.672 0.000) 0.950 7.152 ( 1.221 1.221 0.000) 1.727 7.259 ( 0.449 0.449 0.000) 0.635 7.259 ( 0.561 0.561 0.000) 0.794 7.372 ( -1.258 -1.258 0.000) 1.780 7.423 ( -2.631 -2.631 0.000) 3.721 7.491 ( -1.255 -1.255 0.000) 1.775 7.544 ( 2.915 2.915 0.000) 4.122 7.610 ( -1.565 -1.565 0.000) 2.213 7.620 ( -2.110 -2.110 0.000) 2.984 7.681 ( 0.680 0.680 0.000) 0.962 7.721 ( 0.367 0.367 0.000) 0.519 7.736 ( -1.611 -1.611 0.000) 2.279 7.756 ( -0.625 -0.625 0.000) 0.884 7.779 ( 0.371 0.371 0.000) 0.525 7.788 ( -0.295 -0.295 0.000) 0.417 7.790 ( -0.415 -0.415 0.000) 0.587 7.840 ( 1.264 1.264 0.000) 1.788 7.891 ( 4.714 4.714 0.000) 6.666 7.905 ( 1.531 1.531 0.000) 2.166 7.984 ( -0.775 -0.775 0.000) 1.096 8.020 ( 1.314 1.314 0.000) 1.859 8.020 ( 1.725 1.725 0.000) 2.439 8.119 ( 0.931 0.931 0.000) 1.317 8.277 ( -0.968 -0.968 0.000) 1.369 8.281 ( -1.001 -1.001 0.000) 1.415 8.292 ( -0.050 -0.050 0.000) 0.071 8.349 ( -0.748 -0.748 0.000) 1.057 8.354 ( -0.752 -0.752 0.000) 1.063 8.356 ( -0.155 -0.155 0.000) 0.219 8.360 ( -0.388 -0.388 0.000) 0.549 8.366 ( -0.078 -0.078 0.000) 0.110 8.378 ( -0.392 -0.392 0.000) 0.555 8.386 ( -0.136 -0.136 0.000) 0.193 8.390 ( 0.294 0.294 0.000) 0.415 8.394 ( 0.371 0.371 0.000) 0.525 8.405 ( 0.410 0.410 0.000) 0.580 8.435 ( 0.089 0.089 0.000) 0.126 8.443 ( 0.314 0.314 0.000) 0.444 8.449 ( 0.663 0.663 0.000) 0.938 8.465 ( -0.059 -0.059 0.000) 0.083 8.474 ( 0.291 0.291 0.000) 0.412 8.477 ( -1.024 -1.024 0.000) 1.448 8.481 ( 0.595 0.595 0.000) 0.842 8.515 ( -0.513 -0.513 0.000) 0.726 8.524 ( -0.050 -0.050 0.000) 0.071 8.530 ( -0.225 -0.225 0.000) 0.318 8.548 ( -1.145 -1.145 0.000) 1.619 8.563 ( -0.290 -0.290 0.000) 0.410 ======================= Grid point 7 (5/10) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 20.211 6.043 0.000) 21.095 1.039 ( 19.527 9.230 0.000) 21.598 1.347 ( -15.308 1.944 0.000) 15.431 1.373 ( -14.664 4.180 0.000) 15.248 1.531 ( -0.374 -2.529 0.000) 2.556 1.555 ( 1.849 1.345 0.000) 2.286 1.559 ( 4.947 3.242 0.000) 5.914 1.575 ( 0.401 -0.010 0.000) 0.401 1.582 ( 0.225 -0.330 0.000) 0.399 1.586 ( -0.740 -2.183 0.000) 2.305 1.601 ( 0.400 -0.742 0.000) 0.843 1.608 ( 0.856 0.134 0.000) 0.866 1.617 ( -0.034 0.258 0.000) 0.260 1.630 ( -0.391 0.107 0.000) 0.406 1.741 ( -0.868 -0.022 0.000) 0.868 1.743 ( -0.705 -0.400 0.000) 0.811 1.816 ( 3.707 -2.750 0.000) 4.616 1.863 ( 5.151 -3.197 0.000) 6.063 1.903 ( -5.027 -3.553 0.000) 6.155 1.973 ( 5.362 3.318 0.000) 6.306 2.001 ( 0.429 -0.239 0.000) 0.492 2.036 ( -0.268 -3.313 0.000) 3.324 2.044 ( -1.143 -2.046 0.000) 2.343 2.057 ( 2.829 0.765 0.000) 2.931 2.094 ( -0.115 -0.128 0.000) 0.172 2.103 ( -0.755 -0.332 0.000) 0.825 2.113 ( -0.311 -0.073 0.000) 0.319 2.152 ( -1.280 -1.670 0.000) 2.104 2.180 ( -1.456 0.222 0.000) 1.473 2.198 ( -0.875 -0.148 0.000) 0.887 2.219 ( 0.392 0.216 0.000) 0.447 2.230 ( -0.297 -1.160 0.000) 1.197 2.242 ( 0.787 2.163 0.000) 2.301 2.252 ( -0.475 1.606 0.000) 1.675 2.270 ( -1.020 0.556 0.000) 1.162 2.284 ( 0.477 -0.051 0.000) 0.479 2.290 ( 0.212 1.796 0.000) 1.809 2.309 ( 0.801 -1.174 0.000) 1.421 2.312 ( 0.475 0.339 0.000) 0.584 2.346 ( -0.464 -1.859 0.000) 1.916 2.357 ( 0.692 -1.797 0.000) 1.926 2.376 ( -0.210 0.050 0.000) 0.216 2.392 ( 0.529 1.024 0.000) 1.153 2.395 ( -0.112 1.509 0.000) 1.513 2.416 ( 0.469 -0.180 0.000) 0.503 2.427 ( 1.286 1.024 0.000) 1.644 2.438 ( 1.266 -0.507 0.000) 1.363 2.443 ( 0.754 0.492 0.000) 0.900 2.447 ( -0.034 -1.046 0.000) 1.047 2.451 ( 0.464 0.737 0.000) 0.871 2.460 ( 0.105 1.067 0.000) 1.072 2.466 ( -0.473 0.133 0.000) 0.492 2.475 ( 0.268 -0.273 0.000) 0.383 2.486 ( -0.343 -0.065 0.000) 0.349 2.509 ( 1.591 0.434 0.000) 1.649 2.515 ( 0.624 1.291 0.000) 1.434 2.521 ( 0.349 0.613 0.000) 0.705 2.529 ( 0.308 1.605 0.000) 1.634 2.542 ( 0.843 1.187 0.000) 1.456 2.593 ( 0.332 1.434 0.000) 1.471 2.598 ( 0.358 1.970 0.000) 2.002 2.609 ( 1.151 0.988 0.000) 1.517 2.616 ( 0.282 1.501 0.000) 1.527 2.646 ( 0.888 0.318 0.000) 0.943 2.658 ( 0.974 1.315 0.000) 1.636 2.777 ( -14.133 4.453 0.000) 14.818 2.901 ( 0.325 -0.140 0.000) 0.354 2.905 ( 0.508 0.406 0.000) 0.650 2.911 ( 0.031 0.292 0.000) 0.294 2.915 ( 0.483 0.771 0.000) 0.910 3.036 ( 0.620 -0.059 0.000) 0.623 3.124 ( -12.994 2.466 0.000) 13.226 3.754 ( 10.125 -23.964 0.000) 26.015 4.037 ( -12.740 -20.697 0.000) 24.304 4.130 ( 3.355 2.751 0.000) 4.339 4.369 ( 5.516 3.088 0.000) 6.322 4.557 ( -8.303 -0.602 0.000) 8.325 4.637 ( 1.278 4.547 0.000) 4.723 4.691 ( -1.565 6.374 0.000) 6.564 4.903 ( 0.890 3.527 0.000) 3.637 5.050 ( 0.825 -12.160 0.000) 12.188 5.158 ( -1.844 8.235 0.000) 8.439 5.210 ( 0.955 3.300 0.000) 3.435 5.272 ( -3.794 -4.617 0.000) 5.976 5.464 ( 1.325 7.278 0.000) 7.397 5.553 ( 6.430 2.692 0.000) 6.971 5.594 ( 4.803 5.607 0.000) 7.383 5.674 ( -1.869 5.934 0.000) 6.222 5.800 ( 4.439 -1.520 0.000) 4.692 5.848 ( -0.694 -1.725 0.000) 1.860 5.907 ( 1.417 -4.573 0.000) 4.787 6.008 ( 2.763 2.492 0.000) 3.721 6.036 ( 5.733 2.161 0.000) 6.127 6.173 ( -3.236 -1.655 0.000) 3.635 6.193 ( -3.359 -1.451 0.000) 3.659 6.238 ( -4.054 -0.181 0.000) 4.058 6.300 ( -2.262 -4.399 0.000) 4.946 6.363 ( 0.309 -2.561 0.000) 2.580 6.407 ( 0.602 2.474 0.000) 2.546 6.453 ( -1.534 1.574 0.000) 2.198 6.676 ( 2.546 0.950 0.000) 2.718 6.732 ( -3.229 0.411 0.000) 3.255 6.796 ( 0.524 -0.971 0.000) 1.103 6.805 ( 1.495 -0.545 0.000) 1.591 6.841 ( -1.300 -2.338 0.000) 2.675 6.859 ( -1.243 -1.095 0.000) 1.657 6.870 ( -0.751 -1.329 0.000) 1.526 6.892 ( -0.280 0.200 0.000) 0.345 6.935 ( -0.679 -1.548 0.000) 1.690 6.962 ( 0.119 0.302 0.000) 0.324 7.040 ( 0.576 0.712 0.000) 0.916 7.079 ( 0.015 3.051 0.000) 3.051 7.136 ( 0.583 -0.724 0.000) 0.929 7.154 ( 0.351 0.964 0.000) 1.026 7.189 ( 2.769 1.440 0.000) 3.121 7.240 ( -2.158 1.382 0.000) 2.562 7.285 ( 1.916 -0.081 0.000) 1.918 7.334 ( -2.893 -0.550 0.000) 2.945 7.411 ( 1.440 -5.298 0.000) 5.490 7.473 ( -1.233 -4.280 0.000) 4.455 7.577 ( -0.350 -0.426 0.000) 0.551 7.589 ( -0.412 -0.617 0.000) 0.742 7.614 ( 2.486 2.051 0.000) 3.223 7.672 ( -2.553 2.483 0.000) 3.561 7.703 ( 0.009 0.953 0.000) 0.953 7.726 ( -0.445 0.605 0.000) 0.751 7.751 ( 0.119 -0.497 0.000) 0.511 7.768 ( -0.306 1.636 0.000) 1.664 7.778 ( -0.551 -0.259 0.000) 0.609 7.784 ( -0.456 0.323 0.000) 0.559 7.876 ( 1.455 -2.298 0.000) 2.720 7.934 ( 1.568 0.226 0.000) 1.585 7.955 ( 0.355 2.652 0.000) 2.676 7.973 ( 0.345 2.181 0.000) 2.209 8.034 ( 0.275 0.682 0.000) 0.735 8.052 ( 1.095 1.894 0.000) 2.188 8.167 ( 4.052 -0.517 0.000) 4.085 8.241 ( -3.050 -0.882 0.000) 3.175 8.266 ( -0.485 -1.358 0.000) 1.442 8.289 ( -0.196 0.875 0.000) 0.897 8.334 ( -0.505 -0.783 0.000) 0.932 8.340 ( -0.538 -0.455 0.000) 0.705 8.355 ( -0.088 -0.516 0.000) 0.523 8.357 ( 0.039 -0.551 0.000) 0.552 8.365 ( -0.125 -0.068 0.000) 0.143 8.374 ( 0.040 0.095 0.000) 0.103 8.380 ( -0.423 0.350 0.000) 0.548 8.390 ( -0.109 0.737 0.000) 0.745 8.405 ( 0.451 -0.073 0.000) 0.457 8.413 ( 0.314 0.740 0.000) 0.804 8.438 ( 0.397 0.098 0.000) 0.409 8.450 ( 0.251 -0.147 0.000) 0.291 8.454 ( -1.003 -0.240 0.000) 1.031 8.460 ( 0.306 0.526 0.000) 0.609 8.470 ( 0.493 -0.685 0.000) 0.844 8.482 ( 0.466 -0.071 0.000) 0.472 8.492 ( 0.329 0.161 0.000) 0.366 8.503 ( -0.560 -0.486 0.000) 0.741 8.509 ( -1.107 0.028 0.000) 1.107 8.517 ( -0.749 0.242 0.000) 0.787 8.542 ( 0.208 -1.641 0.000) 1.654 8.559 ( -0.131 -0.295 0.000) 0.323 ======================= Grid point 12 (6/10) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 11.689 11.689 0.000) 16.531 1.254 ( 12.437 12.437 0.000) 17.588 1.405 ( -5.196 -5.196 0.000) 7.348 1.405 ( -1.624 -1.624 0.000) 2.296 1.436 ( -2.313 -2.313 0.000) 3.270 1.492 ( -4.175 -4.175 0.000) 5.905 1.537 ( -2.042 -2.042 0.000) 2.887 1.557 ( -0.099 -0.099 0.000) 0.140 1.580 ( 0.116 0.116 0.000) 0.164 1.584 ( -0.174 -0.174 0.000) 0.245 1.609 ( -0.100 -0.100 0.000) 0.142 1.623 ( -0.593 -0.593 0.000) 0.838 1.631 ( 1.274 1.274 0.000) 1.802 1.633 ( 0.616 0.616 0.000) 0.871 1.727 ( -0.780 -0.780 0.000) 1.103 1.741 ( -1.047 -1.047 0.000) 1.481 1.746 ( -0.988 -0.988 0.000) 1.397 1.797 ( -4.364 -4.364 0.000) 6.172 1.887 ( 2.838 2.838 0.000) 4.014 1.956 ( -3.564 -3.564 0.000) 5.040 1.987 ( -0.599 -0.599 0.000) 0.848 2.007 ( 0.114 0.114 0.000) 0.161 2.017 ( -0.593 -0.593 0.000) 0.839 2.073 ( -1.613 -1.613 0.000) 2.281 2.107 ( 0.676 0.676 0.000) 0.956 2.111 ( -0.129 -0.129 0.000) 0.182 2.120 ( 0.798 0.798 0.000) 1.129 2.160 ( -1.592 -1.592 0.000) 2.251 2.168 ( -1.331 -1.331 0.000) 1.882 2.207 ( 1.438 1.438 0.000) 2.033 2.221 ( 2.028 2.028 0.000) 2.868 2.228 ( 0.592 0.592 0.000) 0.837 2.258 ( -0.228 -0.228 0.000) 0.322 2.262 ( -0.464 -0.464 0.000) 0.657 2.277 ( 0.776 0.776 0.000) 1.098 2.280 ( -0.987 -0.987 0.000) 1.396 2.290 ( 0.910 0.910 0.000) 1.287 2.301 ( -0.513 -0.513 0.000) 0.726 2.340 ( 0.584 0.584 0.000) 0.827 2.352 ( 1.170 1.170 0.000) 1.655 2.364 ( 2.785 2.785 0.000) 3.938 2.384 ( 0.031 0.031 0.000) 0.044 2.408 ( 0.115 0.115 0.000) 0.163 2.415 ( 0.092 0.092 0.000) 0.131 2.422 ( 0.917 0.917 0.000) 1.297 2.428 ( 0.524 0.524 0.000) 0.741 2.434 ( 0.575 0.575 0.000) 0.813 2.442 ( 0.523 0.523 0.000) 0.740 2.459 ( -0.738 -0.738 0.000) 1.044 2.462 ( 0.626 0.626 0.000) 0.886 2.466 ( 1.068 1.068 0.000) 1.510 2.468 ( -0.185 -0.185 0.000) 0.262 2.479 ( 0.025 0.025 0.000) 0.035 2.502 ( -0.057 -0.057 0.000) 0.080 2.507 ( 1.900 1.900 0.000) 2.687 2.527 ( -0.010 -0.010 0.000) 0.014 2.546 ( 1.776 1.776 0.000) 2.512 2.556 ( 0.538 0.538 0.000) 0.760 2.561 ( 0.805 0.805 0.000) 1.139 2.619 ( 0.882 0.882 0.000) 1.248 2.622 ( 0.744 0.744 0.000) 1.053 2.633 ( 0.279 0.279 0.000) 0.395 2.653 ( 0.628 0.628 0.000) 0.888 2.672 ( 7.320 7.320 0.000) 10.352 2.681 ( 0.805 0.805 0.000) 1.138 2.831 ( -2.422 -2.422 0.000) 3.425 2.899 ( 0.451 0.451 0.000) 0.638 2.912 ( 0.236 0.236 0.000) 0.334 2.914 ( -0.000 -0.000 0.000) 0.000 2.931 ( 0.750 0.750 0.000) 1.061 3.049 ( 2.366 2.366 0.000) 3.346 3.178 ( -4.253 -4.253 0.000) 6.014 3.372 ( -4.256 -4.256 0.000) 6.019 3.624 ( -20.446 -20.446 0.000) 28.916 4.223 ( 4.149 4.149 0.000) 5.868 4.447 ( 4.793 4.793 0.000) 6.778 4.529 ( -2.689 -2.689 0.000) 3.803 4.663 ( 0.236 0.236 0.000) 0.333 4.786 ( 1.381 1.381 0.000) 1.953 4.835 ( -3.452 -3.452 0.000) 4.881 4.867 ( -5.859 -5.859 0.000) 8.286 5.204 ( -1.992 -1.992 0.000) 2.817 5.314 ( 6.739 6.739 0.000) 9.530 5.403 ( 7.908 7.908 0.000) 11.184 5.533 ( 1.168 1.168 0.000) 1.651 5.580 ( 2.292 2.292 0.000) 3.241 5.653 ( 0.533 0.533 0.000) 0.754 5.764 ( 1.153 1.153 0.000) 1.631 5.792 ( -5.911 -5.911 0.000) 8.359 5.834 ( 2.507 2.507 0.000) 3.546 5.851 ( 2.803 2.803 0.000) 3.963 6.028 ( -1.716 -1.716 0.000) 2.427 6.048 ( 1.208 1.208 0.000) 1.709 6.168 ( 1.580 1.580 0.000) 2.234 6.176 ( -1.007 -1.007 0.000) 1.425 6.209 ( -2.305 -2.305 0.000) 3.259 6.230 ( -3.386 -3.386 0.000) 4.788 6.335 ( 0.392 0.392 0.000) 0.555 6.445 ( 1.238 1.238 0.000) 1.751 6.462 ( -0.377 -0.377 0.000) 0.533 6.699 ( 1.523 1.523 0.000) 2.154 6.739 ( -0.751 -0.751 0.000) 1.062 6.759 ( -1.607 -1.607 0.000) 2.273 6.778 ( -1.202 -1.202 0.000) 1.701 6.828 ( 0.144 0.144 0.000) 0.204 6.838 ( -0.693 -0.693 0.000) 0.979 6.849 ( -0.685 -0.685 0.000) 0.968 6.895 ( 0.092 0.092 0.000) 0.130 6.915 ( -0.574 -0.574 0.000) 0.812 6.969 ( 0.289 0.289 0.000) 0.409 7.051 ( 0.365 0.365 0.000) 0.516 7.119 ( 0.629 0.629 0.000) 0.890 7.125 ( 0.016 0.016 0.000) 0.022 7.174 ( 0.838 0.838 0.000) 1.185 7.227 ( 2.413 2.413 0.000) 3.413 7.273 ( 0.194 0.194 0.000) 0.275 7.274 ( 0.025 0.025 0.000) 0.035 7.325 ( -0.845 -0.845 0.000) 1.195 7.333 ( -1.665 -1.665 0.000) 2.354 7.407 ( -2.507 -2.507 0.000) 3.546 7.560 ( -0.743 -0.743 0.000) 1.051 7.577 ( -0.199 -0.199 0.000) 0.281 7.661 ( 2.124 2.124 0.000) 3.003 7.688 ( -0.673 -0.673 0.000) 0.952 7.728 ( 1.671 1.671 0.000) 2.363 7.730 ( -0.046 -0.046 0.000) 0.065 7.742 ( -0.254 -0.254 0.000) 0.360 7.771 ( -0.254 -0.254 0.000) 0.360 7.789 ( 0.426 0.426 0.000) 0.603 7.799 ( 0.294 0.294 0.000) 0.416 7.834 ( -1.471 -1.471 0.000) 2.080 7.939 ( 0.413 0.413 0.000) 0.584 7.950 ( -0.707 -0.707 0.000) 0.999 8.039 ( 0.887 0.887 0.000) 1.255 8.077 ( 3.486 3.486 0.000) 4.929 8.084 ( 1.230 1.230 0.000) 1.739 8.165 ( 1.094 1.094 0.000) 1.547 8.215 ( -2.455 -2.455 0.000) 3.472 8.237 ( -0.953 -0.953 0.000) 1.348 8.305 ( 0.616 0.616 0.000) 0.871 8.320 ( -0.498 -0.498 0.000) 0.704 8.328 ( -0.591 -0.591 0.000) 0.835 8.350 ( -0.136 -0.136 0.000) 0.193 8.350 ( -0.137 -0.137 0.000) 0.194 8.361 ( -0.200 -0.200 0.000) 0.283 8.379 ( 0.402 0.402 0.000) 0.569 8.384 ( -0.021 -0.021 0.000) 0.030 8.400 ( -0.062 -0.062 0.000) 0.088 8.403 ( 0.222 0.222 0.000) 0.313 8.429 ( 0.733 0.733 0.000) 1.037 8.438 ( 0.105 0.105 0.000) 0.149 8.448 ( -0.356 -0.356 0.000) 0.503 8.454 ( 0.322 0.322 0.000) 0.455 8.459 ( -0.330 -0.330 0.000) 0.467 8.472 ( 0.443 0.443 0.000) 0.626 8.481 ( -0.020 -0.020 0.000) 0.028 8.487 ( -0.686 -0.686 0.000) 0.970 8.495 ( -0.388 -0.388 0.000) 0.548 8.498 ( -0.974 -0.974 0.000) 1.377 8.519 ( 0.083 0.083 0.000) 0.117 8.522 ( -0.103 -0.103 0.000) 0.146 8.555 ( -0.156 -0.156 0.000) 0.221 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 12.935 12.935 12.935) 22.403 0.787 ( 12.935 12.935 12.935) 22.403 1.382 ( 17.577 17.577 17.577) 30.444 1.510 ( -1.573 -1.573 -1.573) 2.724 1.510 ( -1.573 -1.573 -1.573) 2.724 1.552 ( -1.008 -1.008 -1.008) 1.745 1.563 ( -0.422 -0.422 -0.422) 0.730 1.563 ( -0.422 -0.422 -0.422) 0.730 1.591 ( 0.037 0.037 0.037) 0.064 1.591 ( 0.037 0.037 0.037) 0.064 1.597 ( 0.116 0.116 0.116) 0.200 1.607 ( 0.414 0.414 0.414) 0.716 1.644 ( -0.833 -0.833 -0.833) 1.442 1.644 ( -0.833 -0.833 -0.833) 1.442 1.697 ( 0.098 0.098 0.098) 0.170 1.794 ( -5.802 -5.802 -5.802) 10.049 1.838 ( 0.787 0.787 0.787) 1.363 1.838 ( 0.787 0.787 0.787) 1.363 1.883 ( 4.609 4.609 4.609) 7.983 1.948 ( -2.211 -2.211 -2.211) 3.830 1.948 ( -2.211 -2.211 -2.211) 3.830 2.016 ( -2.889 -2.889 -2.889) 5.003 2.016 ( -2.889 -2.889 -2.889) 5.003 2.069 ( -0.860 -0.860 -0.860) 1.490 2.110 ( -1.106 -1.106 -1.106) 1.915 2.110 ( -1.106 -1.106 -1.106) 1.915 2.164 ( -0.712 -0.712 -0.712) 1.233 2.179 ( -0.483 -0.483 -0.483) 0.837 2.179 ( -0.483 -0.483 -0.483) 0.837 2.184 ( -1.536 -1.536 -1.536) 2.661 2.210 ( -0.531 -0.531 -0.531) 0.920 2.210 ( -0.531 -0.531 -0.531) 0.920 2.241 ( 0.277 0.277 0.277) 0.480 2.241 ( 0.277 0.277 0.277) 0.480 2.258 ( -2.401 -2.401 -2.401) 4.158 2.290 ( -0.754 -0.754 -0.754) 1.306 2.290 ( -0.754 -0.754 -0.754) 1.306 2.310 ( 1.050 1.050 1.050) 1.819 2.338 ( -0.737 -0.737 -0.737) 1.276 2.338 ( -0.737 -0.737 -0.737) 1.276 2.344 ( -1.270 -1.270 -1.270) 2.200 2.378 ( 0.241 0.241 0.241) 0.418 2.385 ( 0.123 0.123 0.123) 0.214 2.385 ( 0.123 0.123 0.123) 0.214 2.416 ( 1.376 1.376 1.376) 2.383 2.416 ( 1.376 1.376 1.376) 2.383 2.423 ( 1.126 1.126 1.126) 1.951 2.430 ( 1.002 1.002 1.002) 1.735 2.430 ( 1.002 1.002 1.002) 1.735 2.456 ( 0.697 0.697 0.697) 1.207 2.469 ( -0.190 -0.190 -0.190) 0.329 2.469 ( -0.190 -0.190 -0.190) 0.329 2.489 ( 0.251 0.251 0.251) 0.434 2.489 ( 0.251 0.251 0.251) 0.434 2.509 ( 1.555 1.555 1.555) 2.693 2.510 ( 0.777 0.777 0.777) 1.347 2.526 ( 0.921 0.921 0.921) 1.596 2.526 ( 0.921 0.921 0.921) 1.596 2.540 ( 1.091 1.091 1.091) 1.889 2.587 ( 0.833 0.833 0.833) 1.443 2.587 ( 0.833 0.833 0.833) 1.443 2.609 ( 0.911 0.911 0.911) 1.579 2.622 ( 1.102 1.102 1.102) 1.908 2.634 ( 1.107 1.107 1.107) 1.917 2.634 ( 1.107 1.107 1.107) 1.917 2.896 ( 0.223 0.223 0.223) 0.386 2.896 ( 0.223 0.223 0.223) 0.386 2.905 ( 0.351 0.351 0.351) 0.607 2.906 ( 0.366 0.366 0.366) 0.633 2.906 ( 0.366 0.366 0.366) 0.633 3.033 ( -0.301 -0.301 -0.301) 0.522 3.583 ( -5.342 -5.342 -5.342) 9.252 3.583 ( -5.342 -5.342 -5.342) 9.252 3.768 ( -4.297 -4.297 -4.297) 7.442 4.293 ( -4.683 -4.683 -4.683) 8.112 4.293 ( -4.683 -4.683 -4.683) 8.112 4.479 ( -10.655 -10.655 -10.655) 18.455 4.617 ( 3.373 3.373 3.373) 5.841 4.861 ( 3.641 3.641 3.641) 6.306 4.861 ( 3.641 3.641 3.641) 6.306 5.225 ( 2.160 2.160 2.160) 3.741 5.225 ( 2.160 2.160 2.160) 3.741 5.241 ( -4.976 -4.976 -4.976) 8.619 5.283 ( 4.306 4.306 4.306) 7.459 5.283 ( 4.306 4.306 4.306) 7.459 5.464 ( 4.146 4.146 4.146) 7.181 5.597 ( 0.168 0.168 0.168) 0.291 5.717 ( 1.077 1.077 1.077) 1.866 5.717 ( 1.077 1.077 1.077) 1.866 5.771 ( 2.679 2.679 2.679) 4.640 5.933 ( 1.923 1.923 1.923) 3.330 5.933 ( 1.923 1.923 1.923) 3.330 5.980 ( 1.248 1.248 1.248) 2.162 6.232 ( -2.372 -2.372 -2.372) 4.109 6.232 ( -2.372 -2.372 -2.372) 4.109 6.292 ( -2.975 -2.975 -2.975) 5.153 6.322 ( -2.135 -2.135 -2.135) 3.697 6.322 ( -2.135 -2.135 -2.135) 3.697 6.433 ( 1.800 1.800 1.800) 3.118 6.489 ( 0.916 0.916 0.916) 1.586 6.649 ( 1.335 1.335 1.335) 2.312 6.775 ( -0.788 -0.788 -0.788) 1.364 6.784 ( 0.151 0.151 0.151) 0.262 6.784 ( 0.151 0.151 0.151) 0.262 6.864 ( -1.169 -1.169 -1.169) 2.024 6.864 ( -1.169 -1.169 -1.169) 2.024 6.871 ( -0.400 -0.400 -0.400) 0.692 6.923 ( -1.835 -1.835 -1.835) 3.179 6.934 ( -1.041 -1.041 -1.041) 1.803 6.934 ( -1.041 -1.041 -1.041) 1.803 7.066 ( 1.755 1.755 1.755) 3.041 7.066 ( 1.755 1.755 1.755) 3.041 7.124 ( -0.009 -0.009 -0.009) 0.016 7.156 ( 0.839 0.839 0.839) 1.454 7.156 ( 0.839 0.839 0.839) 1.454 7.265 ( 0.445 0.445 0.445) 0.770 7.265 ( 0.445 0.445 0.445) 0.770 7.356 ( -1.562 -1.562 -1.562) 2.705 7.426 ( -2.046 -2.046 -2.046) 3.544 7.426 ( -2.046 -2.046 -2.046) 3.544 7.575 ( 1.961 1.961 1.961) 3.396 7.592 ( -1.202 -1.202 -1.202) 2.082 7.592 ( -1.202 -1.202 -1.202) 2.082 7.722 ( 1.521 1.521 1.521) 2.634 7.723 ( -1.468 -1.468 -1.468) 2.542 7.727 ( -0.297 -0.297 -0.297) 0.514 7.727 ( -0.297 -0.297 -0.297) 0.514 7.791 ( 0.045 0.045 0.045) 0.077 7.791 ( 0.045 0.045 0.045) 0.077 7.811 ( 0.839 0.839 0.839) 1.453 7.885 ( 2.191 2.191 2.191) 3.794 7.885 ( 2.191 2.191 2.191) 3.794 7.913 ( 0.877 0.877 0.877) 1.520 7.975 ( -0.752 -0.752 -0.752) 1.302 8.036 ( 1.489 1.489 1.489) 2.579 8.036 ( 1.489 1.489 1.489) 2.579 8.123 ( 0.713 0.713 0.713) 1.236 8.275 ( -0.615 -0.615 -0.615) 1.066 8.275 ( -0.615 -0.615 -0.615) 1.066 8.286 ( -0.415 -0.415 -0.415) 0.719 8.345 ( -0.657 -0.657 -0.657) 1.138 8.345 ( -0.657 -0.657 -0.657) 1.138 8.352 ( -0.484 -0.484 -0.484) 0.839 8.352 ( -0.484 -0.484 -0.484) 0.839 8.367 ( 0.029 0.029 0.029) 0.051 8.381 ( -0.042 -0.042 -0.042) 0.073 8.381 ( -0.042 -0.042 -0.042) 0.073 8.397 ( 0.422 0.422 0.422) 0.731 8.397 ( 0.422 0.422 0.422) 0.731 8.409 ( 0.257 0.257 0.257) 0.445 8.441 ( 0.246 0.246 0.246) 0.426 8.448 ( 0.293 0.293 0.293) 0.507 8.448 ( 0.293 0.293 0.293) 0.507 8.462 ( -0.151 -0.151 -0.151) 0.262 8.467 ( -0.815 -0.815 -0.815) 1.411 8.482 ( 0.357 0.357 0.357) 0.618 8.482 ( 0.357 0.357 0.357) 0.618 8.520 ( -0.195 -0.195 -0.195) 0.338 8.520 ( -0.195 -0.195 -0.195) 0.338 8.525 ( -0.404 -0.404 -0.404) 0.700 8.547 ( -0.792 -0.792 -0.792) 1.371 8.547 ( -0.792 -0.792 -0.792) 1.371 ======================= Grid point 32 (8/10) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 16.904 6.940 6.940) 19.547 1.101 ( 17.673 7.235 7.235) 20.421 1.371 ( -13.428 2.269 2.269) 13.806 1.402 ( -12.389 3.181 3.181) 13.180 1.532 ( -0.442 -1.457 -1.457) 2.108 1.537 ( -0.935 -0.837 -0.837) 1.508 1.567 ( 0.397 -0.711 -0.711) 1.082 1.578 ( -0.514 -0.570 -0.570) 0.956 1.589 ( 0.761 -0.278 -0.278) 0.857 1.594 ( -0.327 -0.261 -0.261) 0.493 1.600 ( 1.582 1.187 1.187) 2.307 1.605 ( -0.140 -0.516 -0.516) 0.743 1.617 ( 0.943 0.483 0.483) 1.164 1.635 ( -0.197 0.506 0.506) 0.742 1.728 ( -0.352 -1.589 -1.589) 2.274 1.732 ( 0.411 0.446 0.446) 0.753 1.822 ( 1.818 -0.821 -0.821) 2.157 1.880 ( -0.361 -1.955 -1.955) 2.788 1.912 ( -0.910 -0.164 -0.164) 0.939 1.938 ( 1.775 0.699 0.699) 2.032 1.985 ( -0.923 -2.437 -2.437) 3.568 1.990 ( 2.118 -3.664 -3.664) 5.598 2.038 ( -2.664 -1.506 -1.506) 3.411 2.044 ( 1.353 0.857 0.857) 1.817 2.090 ( 0.115 -0.855 -0.855) 1.214 2.105 ( 4.701 2.900 2.900) 6.239 2.121 ( -2.966 -0.825 -0.825) 3.188 2.149 ( -1.300 -1.207 -1.207) 2.146 2.155 ( 0.584 -2.175 -2.175) 3.130 2.187 ( -0.878 -0.990 -0.990) 1.652 2.202 ( -0.242 -0.764 -0.764) 1.107 2.203 ( -0.256 -1.463 -1.463) 2.085 2.239 ( 0.693 -0.744 -0.744) 1.260 2.249 ( -0.296 -2.310 -2.310) 3.280 2.267 ( 2.906 -0.642 -0.642) 3.044 2.276 ( -0.078 1.373 1.373) 1.944 2.289 ( 0.883 -0.269 -0.269) 0.962 2.307 ( -1.051 0.297 0.297) 1.132 2.318 ( 0.999 0.918 0.918) 1.638 2.333 ( 0.539 0.674 0.674) 1.095 2.353 ( 0.572 -0.313 -0.313) 0.724 2.378 ( -0.601 -0.292 -0.292) 0.730 2.383 ( 1.136 -0.115 -0.115) 1.148 2.407 ( 0.666 -0.024 -0.024) 0.667 2.430 ( 0.513 1.242 1.242) 1.830 2.436 ( 0.094 1.174 1.174) 1.663 2.438 ( 0.332 0.629 0.629) 0.950 2.443 ( 0.199 0.784 0.784) 1.126 2.454 ( 0.859 0.653 0.653) 1.261 2.464 ( -0.501 0.047 0.047) 0.506 2.467 ( 0.564 0.259 0.259) 0.672 2.474 ( 0.876 0.765 0.765) 1.392 2.488 ( -0.018 0.591 0.591) 0.836 2.490 ( -0.664 0.823 0.823) 1.340 2.524 ( 0.794 0.611 0.611) 1.173 2.528 ( 0.282 0.981 0.981) 1.416 2.543 ( 0.758 0.778 0.778) 1.336 2.545 ( 0.646 0.856 0.856) 1.372 2.562 ( 2.704 3.525 3.525) 5.672 2.593 ( -0.076 1.314 1.314) 1.859 2.617 ( 1.756 1.047 1.047) 2.297 2.627 ( 2.051 1.860 1.860) 3.335 2.629 ( -0.086 1.251 1.251) 1.771 2.657 ( 0.901 0.573 0.573) 1.212 2.659 ( 0.927 0.583 0.583) 1.241 2.825 ( -10.729 4.276 4.276) 12.316 2.906 ( 0.434 0.216 0.216) 0.531 2.908 ( 0.188 0.389 0.389) 0.581 2.916 ( 0.479 0.390 0.390) 0.731 2.918 ( 0.330 0.441 0.441) 0.706 3.035 ( 1.053 0.051 0.051) 1.055 3.155 ( -16.654 3.891 3.891) 17.539 3.767 ( 11.795 -9.706 -9.706) 18.098 3.865 ( 7.751 -7.857 -7.857) 13.548 4.060 ( -12.127 -8.748 -8.748) 17.324 4.128 ( -12.831 -8.205 -8.205) 17.300 4.471 ( 5.896 -10.117 -10.117) 15.475 4.588 ( -5.218 -4.518 -4.518) 8.249 4.926 ( 2.418 7.403 7.403) 10.746 4.939 ( 2.180 8.131 8.131) 11.704 5.142 ( -0.979 5.467 5.467) 7.793 5.184 ( -4.287 7.693 7.693) 11.693 5.266 ( 2.097 2.066 2.066) 3.597 5.286 ( 0.413 3.418 3.418) 4.851 5.481 ( 5.678 1.516 1.516) 6.069 5.572 ( -0.491 0.616 0.616) 1.000 5.625 ( 2.555 3.179 3.179) 5.171 5.654 ( 6.211 0.337 0.337) 6.229 5.805 ( -0.516 -3.368 -3.368) 4.790 5.818 ( 0.482 1.043 1.043) 1.552 5.926 ( -0.034 -0.633 -0.633) 0.896 5.943 ( -1.666 -2.725 -2.725) 4.198 6.039 ( 5.635 -1.391 -1.391) 5.969 6.171 ( -6.308 -3.688 -3.688) 8.186 6.196 ( -0.319 -1.639 -1.639) 2.340 6.211 ( -2.587 -0.126 -0.126) 2.593 6.301 ( 0.365 -0.268 -0.268) 0.526 6.312 ( -0.386 0.416 0.416) 0.703 6.459 ( 1.395 2.864 2.864) 4.284 6.487 ( -1.139 2.457 2.457) 3.656 6.681 ( 2.085 0.444 0.444) 2.177 6.731 ( -3.180 -0.099 -0.099) 3.183 6.795 ( 0.814 -0.822 -0.822) 1.420 6.796 ( 0.693 -0.603 -0.603) 1.099 6.835 ( -0.847 -1.112 -1.112) 1.785 6.842 ( -1.393 -1.070 -1.070) 2.056 6.868 ( 0.169 -0.615 -0.615) 0.886 6.883 ( -1.522 -0.526 -0.526) 1.694 6.924 ( 0.204 -1.236 -1.236) 1.759 6.931 ( -0.286 -1.383 -1.383) 1.976 7.079 ( 0.672 1.988 1.988) 2.890 7.089 ( -0.218 1.731 1.731) 2.458 7.141 ( 1.440 0.072 0.072) 1.444 7.158 ( -0.323 0.806 0.806) 1.185 7.195 ( 2.804 0.729 0.729) 2.988 7.248 ( -2.277 0.792 0.792) 2.537 7.284 ( 1.636 -0.108 -0.108) 1.643 7.325 ( -2.251 -0.915 -0.915) 2.596 7.383 ( 0.617 -3.122 -3.122) 4.458 7.415 ( -1.576 -3.972 -3.972) 5.834 7.570 ( -0.272 -0.079 -0.079) 0.294 7.578 ( -0.657 -0.389 -0.389) 0.856 7.625 ( 2.945 0.856 0.856) 3.184 7.680 ( -2.690 0.050 0.050) 2.691 7.721 ( 0.025 -0.455 -0.455) 0.643 7.724 ( -0.212 -0.018 -0.018) 0.214 7.755 ( 1.655 1.419 1.419) 2.601 7.783 ( -1.032 1.434 1.434) 2.275 7.790 ( 0.018 0.725 0.725) 1.026 7.798 ( -1.050 1.591 1.591) 2.482 7.915 ( 2.003 0.479 0.479) 2.115 7.934 ( 0.429 0.658 0.658) 1.025 7.934 ( 1.255 0.053 0.053) 1.257 7.958 ( -1.101 -0.682 -0.682) 1.464 8.061 ( 0.968 1.729 1.729) 2.630 8.064 ( 0.820 1.869 1.869) 2.768 8.165 ( 3.829 -0.161 -0.161) 3.836 8.237 ( -3.077 -0.314 -0.314) 3.109 8.272 ( 0.085 -0.388 -0.388) 0.556 8.278 ( -0.453 -0.255 -0.255) 0.579 8.330 ( -0.423 -0.534 -0.534) 0.865 8.333 ( -0.587 -0.566 -0.566) 0.992 8.346 ( -0.096 -0.754 -0.754) 1.070 8.346 ( -0.172 -0.792 -0.792) 1.133 8.369 ( 0.197 0.258 0.258) 0.414 8.374 ( -0.367 0.289 0.289) 0.550 8.387 ( 0.373 0.279 0.279) 0.543 8.395 ( -0.374 0.613 0.613) 0.944 8.412 ( 0.598 0.286 0.286) 0.722 8.414 ( 0.246 0.321 0.321) 0.516 8.441 ( 0.113 0.245 0.245) 0.365 8.451 ( -0.760 -0.205 -0.205) 0.813 8.456 ( 0.442 0.069 0.069) 0.453 8.457 ( 0.271 0.050 0.050) 0.280 8.464 ( 0.494 -0.438 -0.438) 0.793 8.480 ( -0.595 -0.123 -0.123) 0.619 8.495 ( 0.776 0.102 0.102) 0.789 8.504 ( -0.817 -0.079 -0.079) 0.825 8.508 ( -0.545 -0.035 -0.035) 0.547 8.514 ( -0.904 -0.129 -0.129) 0.922 8.536 ( 0.323 -1.013 -1.013) 1.468 8.543 ( -0.286 -1.073 -1.073) 1.545 ======================= Grid point 37 (9/10) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 10.303 10.303 6.440) 15.931 1.290 ( 11.362 11.362 3.779) 16.506 1.426 ( -2.888 -2.888 2.203) 4.640 1.426 ( -1.463 -1.463 2.150) 2.983 1.463 ( -2.611 -2.611 2.345) 4.374 1.506 ( -3.530 -3.530 1.366) 5.176 1.534 ( -1.654 -1.654 -0.194) 2.347 1.556 ( -0.433 -0.433 0.019) 0.613 1.567 ( 0.003 0.003 -1.420) 1.420 1.576 ( -0.604 -0.604 -0.557) 1.020 1.586 ( -1.011 -1.011 -1.427) 2.020 1.637 ( 0.509 0.509 0.002) 0.719 1.639 ( 0.839 0.839 0.269) 1.217 1.642 ( 1.068 1.068 1.101) 1.870 1.706 ( 0.238 0.238 -1.627) 1.661 1.749 ( -0.708 -0.708 0.495) 1.117 1.763 ( -2.409 -2.409 1.749) 3.829 1.815 ( -3.692 -3.692 1.527) 5.440 1.903 ( 0.785 0.785 1.155) 1.602 1.936 ( -1.949 -1.949 -1.996) 3.403 1.964 ( 0.805 0.805 -1.887) 2.203 1.985 ( 2.577 2.577 -3.331) 4.938 2.019 ( -0.500 -0.500 -2.116) 2.231 2.050 ( -1.545 -1.545 -2.181) 3.087 2.064 ( -2.163 -2.163 0.485) 3.097 2.087 ( -1.579 -1.579 -4.507) 5.030 2.109 ( 0.082 0.082 -2.436) 2.439 2.135 ( -0.465 -0.465 -2.200) 2.297 2.139 ( -1.129 -1.129 -0.634) 1.718 2.158 ( -1.658 -1.658 -2.930) 3.752 2.192 ( -0.342 -0.342 -3.553) 3.586 2.192 ( -0.005 -0.005 -2.582) 2.582 2.222 ( 0.021 0.021 -3.658) 3.658 2.228 ( -0.334 -0.334 -3.194) 3.229 2.275 ( 0.270 0.270 0.850) 0.932 2.288 ( 0.205 0.205 2.533) 2.550 2.293 ( 0.038 0.038 -0.186) 0.194 2.324 ( 0.441 0.441 1.699) 1.810 2.334 ( 1.177 1.177 -1.154) 2.025 2.356 ( 0.061 0.061 0.479) 0.486 2.367 ( -0.048 -0.048 -0.834) 0.837 2.373 ( 1.863 1.863 2.280) 3.483 2.407 ( 1.297 1.297 -0.487) 1.898 2.411 ( 1.451 1.451 -0.669) 2.159 2.439 ( 0.080 0.080 1.480) 1.485 2.442 ( -0.123 -0.123 1.372) 1.383 2.452 ( 0.419 0.419 0.908) 1.084 2.454 ( -0.154 -0.154 0.175) 0.279 2.459 ( -0.342 -0.342 0.532) 0.719 2.462 ( -0.275 -0.275 -0.079) 0.396 2.476 ( 1.044 1.044 0.870) 1.714 2.484 ( 0.246 0.246 0.803) 0.875 2.502 ( 0.639 0.639 2.303) 2.474 2.512 ( 0.579 0.579 1.057) 1.337 2.532 ( 0.583 0.583 1.402) 1.626 2.539 ( 0.121 0.121 0.994) 1.008 2.558 ( 0.509 0.509 0.330) 0.792 2.563 ( 0.648 0.648 0.095) 0.922 2.601 ( 0.837 0.837 3.196) 3.409 2.626 ( 0.866 0.866 0.730) 1.425 2.632 ( 0.629 0.629 1.027) 1.359 2.645 ( 0.048 0.048 1.087) 1.089 2.662 ( 0.433 0.433 0.590) 0.851 2.677 ( 0.711 0.711 -0.356) 1.066 2.739 ( 10.967 10.967 7.562) 17.255 2.878 ( -0.958 -0.958 3.510) 3.762 2.907 ( 0.386 0.386 0.712) 0.897 2.917 ( 0.286 0.286 0.452) 0.606 2.919 ( 0.050 0.050 0.479) 0.484 2.930 ( 0.631 0.631 -0.038) 0.893 3.059 ( 3.970 3.970 1.556) 5.826 3.244 ( -4.868 -4.868 7.783) 10.391 3.422 ( -3.782 -3.782 5.192) 7.454 3.685 ( -20.028 -20.028 6.350) 29.028 3.981 ( 9.681 9.681 -20.542) 24.686 4.211 ( -0.959 -0.959 -19.137) 19.185 4.258 ( -2.654 -2.654 -18.771) 19.143 4.432 ( -10.139 -10.139 -15.493) 21.110 5.024 ( 2.890 2.890 15.443) 15.974 5.037 ( 2.422 2.422 16.403) 16.757 5.164 ( -0.931 -0.931 17.732) 17.781 5.315 ( -0.123 -0.123 9.653) 9.654 5.331 ( 6.080 6.080 1.889) 8.803 5.409 ( 7.066 7.066 0.837) 10.027 5.531 ( 1.288 1.288 -0.136) 1.826 5.595 ( 0.675 0.675 1.959) 2.180 5.619 ( 3.234 3.234 -3.247) 5.608 5.729 ( -1.530 -1.530 -3.338) 3.978 5.743 ( -0.085 -0.085 -4.208) 4.210 5.843 ( -2.023 -2.023 -1.856) 3.411 5.856 ( 1.725 1.725 1.685) 2.965 5.955 ( -0.192 -0.192 -6.299) 6.305 5.984 ( -2.495 -2.495 -2.293) 4.208 6.120 ( -2.868 -2.868 -7.416) 8.452 6.124 ( -2.650 -2.650 -5.247) 6.448 6.160 ( -2.858 -2.858 -5.028) 6.451 6.322 ( 1.483 1.483 9.169) 9.405 6.376 ( 3.274 3.274 4.949) 6.777 6.500 ( 1.565 1.565 4.072) 4.635 6.516 ( 0.273 0.273 4.117) 4.135 6.693 ( 1.062 1.062 -0.773) 1.689 6.724 ( -1.226 -1.226 -1.407) 2.232 6.756 ( -1.964 -1.964 -0.482) 2.819 6.774 ( -1.194 -1.194 -0.722) 1.836 6.824 ( 0.289 0.289 -0.423) 0.588 6.839 ( 0.094 0.094 -0.584) 0.599 6.851 ( -0.665 -0.665 0.307) 0.989 6.872 ( -0.614 -0.614 -1.453) 1.693 6.903 ( -0.468 -0.468 -1.115) 1.297 6.925 ( 0.072 0.072 -3.174) 3.176 7.092 ( 0.217 0.217 3.092) 3.107 7.133 ( 1.002 1.002 1.290) 1.916 7.138 ( 0.514 0.514 1.133) 1.346 7.177 ( 0.490 0.490 0.538) 0.877 7.219 ( 1.812 1.812 -0.664) 2.647 7.269 ( -0.202 -0.202 -0.446) 0.530 7.273 ( -0.055 -0.055 -0.075) 0.108 7.308 ( -0.447 -0.447 -1.841) 1.947 7.323 ( -1.854 -1.854 -1.121) 2.852 7.359 ( -2.250 -2.250 -4.351) 5.391 7.560 ( -0.396 -0.396 1.465) 1.568 7.585 ( 0.398 0.398 0.782) 0.964 7.649 ( 1.590 1.590 -0.981) 2.453 7.674 ( -0.810 -0.810 -1.040) 1.548 7.708 ( -0.489 -0.489 -1.083) 1.284 7.717 ( -0.413 -0.413 -1.683) 1.782 7.789 ( 1.817 1.817 2.925) 3.894 7.798 ( 0.295 0.295 1.953) 1.997 7.804 ( 0.692 0.692 1.398) 1.706 7.825 ( 0.067 0.067 2.270) 2.272 7.874 ( -1.596 -1.596 3.527) 4.188 7.935 ( 0.221 0.221 -0.469) 0.564 7.944 ( -0.688 -0.688 -0.670) 1.181 7.980 ( 1.048 1.048 -4.092) 4.352 8.095 ( 1.124 1.124 1.577) 2.240 8.117 ( 2.936 2.936 2.321) 4.756 8.169 ( 1.424 1.424 0.378) 2.049 8.226 ( -2.203 -2.203 1.017) 3.277 8.238 ( -1.050 -1.050 0.151) 1.492 8.291 ( 0.651 0.651 -1.530) 1.786 8.317 ( -0.534 -0.534 -0.293) 0.810 8.321 ( -0.655 -0.655 -0.567) 1.085 8.335 ( -0.271 -0.271 -1.250) 1.307 8.336 ( -0.301 -0.301 -1.214) 1.286 8.369 ( -0.044 -0.044 0.925) 0.927 8.387 ( 0.637 0.637 0.505) 1.033 8.392 ( 0.332 0.332 0.442) 0.645 8.405 ( -0.176 -0.176 0.578) 0.629 8.408 ( 0.118 0.118 0.571) 0.595 8.428 ( 0.729 0.729 -0.200) 1.050 8.442 ( -0.028 -0.028 0.415) 0.417 8.446 ( -0.242 -0.242 -0.148) 0.372 8.455 ( 0.250 0.250 0.107) 0.369 8.457 ( -0.081 -0.081 -0.213) 0.242 8.467 ( 0.369 0.369 -0.485) 0.713 8.478 ( -0.589 -0.589 -0.120) 0.842 8.483 ( -0.963 -0.963 -0.185) 1.374 8.500 ( -0.197 -0.197 0.321) 0.425 8.503 ( -0.620 -0.620 0.318) 0.933 8.513 ( 0.104 0.104 -0.573) 0.592 8.517 ( -0.091 -0.091 -0.467) 0.484 8.534 ( -0.249 -0.249 -1.986) 2.016 ======================= Grid point 62 (10/10) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-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 5.87e-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 5.87e-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 5.87e-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 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 6.937 6.937 6.937) 12.015 1.384 ( 6.937 6.937 6.937) 12.015 1.470 ( 0.333 0.333 0.333) 0.577 1.470 ( 0.333 0.333 0.333) 0.577 1.480 ( 0.694 0.694 0.694) 1.202 1.522 ( -0.869 -0.869 -0.869) 1.505 1.522 ( -0.869 -0.869 -0.869) 1.505 1.537 ( -0.783 -0.783 -0.783) 1.356 1.555 ( -1.344 -1.344 -1.344) 2.329 1.555 ( -1.344 -1.344 -1.344) 2.329 1.614 ( 0.961 0.961 0.961) 1.665 1.614 ( 0.961 0.961 0.961) 1.665 1.629 ( 1.092 1.092 1.092) 1.891 1.665 ( 0.937 0.937 0.937) 1.623 1.686 ( -0.025 -0.025 -0.025) 0.044 1.761 ( -0.737 -0.737 -0.737) 1.276 1.788 ( -2.675 -2.675 -2.675) 4.633 1.788 ( -2.675 -2.675 -2.675) 4.633 1.897 ( 0.107 0.107 0.107) 0.185 1.897 ( 0.107 0.107 0.107) 0.185 1.947 ( -0.003 -0.003 -0.003) 0.005 1.947 ( -0.003 -0.003 -0.003) 0.005 1.965 ( -4.039 -4.039 -4.039) 6.995 1.968 ( -2.253 -2.253 -2.253) 3.902 2.067 ( 0.250 0.250 0.250) 0.433 2.067 ( 0.250 0.250 0.250) 0.433 2.090 ( -1.238 -1.238 -1.238) 2.145 2.090 ( -1.238 -1.238 -1.238) 2.145 2.123 ( -0.350 -0.350 -0.350) 0.606 2.129 ( -0.374 -0.374 -0.374) 0.647 2.152 ( -1.622 -1.622 -1.622) 2.810 2.152 ( -1.622 -1.622 -1.622) 2.810 2.163 ( -1.874 -1.874 -1.874) 3.247 2.163 ( -1.874 -1.874 -1.874) 3.247 2.292 ( 0.875 0.875 0.875) 1.516 2.304 ( 0.279 0.279 0.279) 0.483 2.304 ( 0.279 0.279 0.279) 0.483 2.332 ( -0.085 -0.085 -0.085) 0.147 2.332 ( -0.085 -0.085 -0.085) 0.147 2.343 ( -0.633 -0.633 -0.633) 1.097 2.399 ( 0.818 0.818 0.818) 1.416 2.399 ( 0.818 0.818 0.818) 1.416 2.403 ( 1.094 1.094 1.094) 1.894 2.420 ( 1.196 1.196 1.196) 2.072 2.449 ( -0.491 -0.491 -0.491) 0.851 2.449 ( -0.491 -0.491 -0.491) 0.851 2.459 ( 0.278 0.278 0.278) 0.481 2.459 ( 0.278 0.278 0.278) 0.481 2.462 ( -0.085 -0.085 -0.085) 0.147 2.462 ( -0.085 -0.085 -0.085) 0.147 2.495 ( 0.899 0.899 0.899) 1.557 2.499 ( 0.548 0.548 0.548) 0.949 2.536 ( 1.081 1.081 1.081) 1.872 2.536 ( 1.081 1.081 1.081) 1.872 2.552 ( 0.512 0.512 0.512) 0.887 2.553 ( 0.333 0.333 0.333) 0.577 2.565 ( 0.235 0.235 0.235) 0.407 2.565 ( 0.235 0.235 0.235) 0.407 2.640 ( 0.803 0.803 0.803) 1.391 2.640 ( 0.803 0.803 0.803) 1.391 2.649 ( 0.542 0.542 0.542) 0.938 2.662 ( 0.120 0.120 0.120) 0.208 2.668 ( -0.020 -0.020 -0.020) 0.035 2.668 ( -0.020 -0.020 -0.020) 0.035 2.887 ( 4.949 4.949 4.949) 8.572 2.919 ( 0.503 0.503 0.503) 0.871 2.919 ( 0.503 0.503 0.503) 0.871 2.928 ( 0.196 0.196 0.196) 0.339 2.928 ( 0.243 0.243 0.243) 0.422 2.928 ( 0.243 0.243 0.243) 0.422 3.171 ( 12.762 12.762 12.762) 22.104 3.479 ( 2.552 2.552 2.552) 4.421 3.479 ( 2.552 2.552 2.552) 4.421 3.665 ( 0.817 0.817 0.817) 1.414 3.832 ( -8.753 -8.753 -8.753) 15.160 3.832 ( -8.753 -8.753 -8.753) 15.160 3.943 ( -7.419 -7.419 -7.419) 12.849 4.138 ( -15.148 -15.148 -15.148) 26.238 5.283 ( 8.490 8.490 8.490) 14.705 5.283 ( 8.490 8.490 8.490) 14.705 5.391 ( 3.726 3.726 3.726) 6.453 5.391 ( 3.726 3.726 3.726) 6.453 5.414 ( 4.981 4.981 4.981) 8.627 5.524 ( 2.184 2.184 2.184) 3.782 5.524 ( 2.184 2.184 2.184) 3.782 5.553 ( -0.503 -0.503 -0.503) 0.872 5.649 ( -3.188 -3.188 -3.188) 5.522 5.649 ( -3.188 -3.188 -3.188) 5.522 5.694 ( 4.144 4.144 4.144) 7.178 5.806 ( -2.722 -2.722 -2.722) 4.715 5.806 ( -2.722 -2.722 -2.722) 4.715 5.900 ( 0.864 0.864 0.864) 1.497 5.984 ( -0.526 -0.526 -0.526) 0.911 5.990 ( -5.837 -5.837 -5.837) 10.110 5.990 ( -5.837 -5.837 -5.837) 10.110 6.048 ( -5.039 -5.039 -5.039) 8.727 6.480 ( 5.326 5.326 5.326) 9.225 6.480 ( 5.326 5.326 5.326) 9.225 6.563 ( 2.473 2.473 2.473) 4.283 6.581 ( 2.014 2.014 2.014) 3.488 6.675 ( -0.630 -0.630 -0.630) 1.092 6.694 ( -1.798 -1.798 -1.798) 3.115 6.724 ( -2.967 -2.967 -2.967) 5.139 6.724 ( -2.967 -2.967 -2.967) 5.139 6.829 ( 0.620 0.620 0.620) 1.073 6.829 ( 0.620 0.620 0.620) 1.073 6.854 ( -0.179 -0.179 -0.179) 0.310 6.861 ( -0.512 -0.512 -0.512) 0.886 6.881 ( -1.006 -1.006 -1.006) 1.742 6.881 ( -1.006 -1.006 -1.006) 1.742 7.151 ( 1.136 1.136 1.136) 1.967 7.152 ( 1.415 1.415 1.415) 2.451 7.152 ( 1.415 1.415 1.415) 2.451 7.205 ( 0.411 0.411 0.411) 0.712 7.205 ( 0.411 0.411 0.411) 0.712 7.246 ( -2.047 -2.047 -2.047) 3.545 7.273 ( -0.193 -0.193 -0.193) 0.335 7.273 ( -0.193 -0.193 -0.193) 0.335 7.293 ( -1.911 -1.911 -1.911) 3.310 7.293 ( -1.911 -1.911 -1.911) 3.310 7.603 ( 1.331 1.331 1.331) 2.306 7.603 ( 1.331 1.331 1.331) 2.306 7.637 ( 0.334 0.334 0.334) 0.579 7.659 ( -0.706 -0.706 -0.706) 1.222 7.685 ( -1.245 -1.245 -1.245) 2.157 7.685 ( -1.245 -1.245 -1.245) 2.157 7.831 ( 1.319 1.319 1.319) 2.284 7.831 ( 1.319 1.319 1.319) 2.284 7.834 ( 1.937 1.937 1.937) 3.354 7.863 ( 0.798 0.798 0.798) 1.382 7.911 ( -1.089 -1.089 -1.089) 1.887 7.911 ( -1.089 -1.089 -1.089) 1.887 7.925 ( -0.443 -0.443 -0.443) 0.767 7.928 ( -0.779 -0.779 -0.779) 1.349 8.153 ( 2.335 2.335 2.335) 4.045 8.153 ( 2.335 2.335 2.335) 4.045 8.177 ( 1.130 1.130 1.130) 1.957 8.244 ( -0.708 -0.708 -0.708) 1.226 8.244 ( -0.708 -0.708 -0.708) 1.226 8.244 ( -1.086 -1.086 -1.086) 1.881 8.311 ( -0.425 -0.425 -0.425) 0.736 8.311 ( -0.425 -0.425 -0.425) 0.736 8.314 ( -0.644 -0.644 -0.644) 1.116 8.314 ( -0.644 -0.644 -0.644) 1.116 8.392 ( 0.857 0.857 0.857) 1.484 8.397 ( 0.577 0.577 0.577) 0.999 8.397 ( 0.577 0.577 0.577) 0.999 8.417 ( 0.084 0.084 0.084) 0.146 8.420 ( 0.154 0.154 0.154) 0.267 8.420 ( 0.154 0.154 0.154) 0.267 8.443 ( -0.153 -0.153 -0.153) 0.265 8.444 ( -0.227 -0.227 -0.227) 0.393 8.458 ( 0.123 0.123 0.123) 0.213 8.458 ( 0.088 0.088 0.088) 0.153 8.458 ( 0.088 0.088 0.088) 0.153 8.479 ( -0.606 -0.606 -0.606) 1.050 8.479 ( -0.606 -0.606 -0.606) 1.050 8.483 ( -0.884 -0.884 -0.884) 1.531 8.507 ( -0.153 -0.153 -0.153) 0.266 8.507 ( -0.153 -0.153 -0.153) 0.266 8.507 ( -0.210 -0.210 -0.210) 0.364 8.507 ( -0.210 -0.210 -0.210) 0.364 =================== 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 3/20250 10.0 572.098 572.098 572.098 0.000 0.000 0.000 3/20250 20.0 148.801 148.801 148.801 -0.000 0.000 0.000 3/20250 30.0 84.745 84.745 84.745 -0.000 0.000 0.000 3/20250 40.0 58.407 58.407 58.407 -0.000 0.000 0.000 3/20250 50.0 43.993 43.993 43.993 -0.000 0.000 0.000 3/20250 60.0 34.845 34.845 34.845 -0.000 0.000 0.000 3/20250 70.0 28.575 28.575 28.575 -0.000 0.000 0.000 3/20250 80.0 24.074 24.074 24.074 -0.000 0.000 0.000 3/20250 90.0 20.727 20.727 20.727 -0.000 0.000 0.000 3/20250 100.0 18.166 18.166 18.166 -0.000 0.000 0.000 3/20250 110.0 16.156 16.156 16.156 -0.000 0.000 0.000 3/20250 120.0 14.543 14.543 14.543 -0.000 0.000 0.000 3/20250 130.0 13.223 13.223 13.223 -0.000 0.000 0.000 3/20250 140.0 12.125 12.125 12.125 -0.000 0.000 0.000 3/20250 150.0 11.197 11.197 11.197 -0.000 0.000 0.000 3/20250 160.0 10.405 10.405 10.405 -0.000 0.000 0.000 3/20250 170.0 9.719 9.719 9.719 -0.000 0.000 0.000 3/20250 180.0 9.120 9.120 9.120 -0.000 0.000 0.000 3/20250 190.0 8.592 8.592 8.592 -0.000 0.000 0.000 3/20250 200.0 8.124 8.124 8.124 -0.000 0.000 0.000 3/20250 210.0 7.705 7.705 7.705 -0.000 0.000 0.000 3/20250 220.0 7.329 7.329 7.329 -0.000 0.000 0.000 3/20250 230.0 6.988 6.988 6.988 -0.000 0.000 0.000 3/20250 240.0 6.678 6.678 6.678 -0.000 0.000 0.000 3/20250 250.0 6.396 6.396 6.396 -0.000 0.000 0.000 3/20250 260.0 6.137 6.137 6.137 -0.000 0.000 0.000 3/20250 270.0 5.898 5.898 5.898 -0.000 0.000 0.000 3/20250 280.0 5.678 5.678 5.678 -0.000 0.000 0.000 3/20250 290.0 5.474 5.474 5.474 -0.000 0.000 0.000 3/20250 300.0 5.284 5.284 5.284 -0.000 0.000 0.000 3/20250 310.0 5.107 5.107 5.107 -0.000 0.000 0.000 3/20250 320.0 4.942 4.942 4.942 -0.000 0.000 0.000 3/20250 330.0 4.788 4.788 4.788 -0.000 0.000 0.000 3/20250 340.0 4.643 4.643 4.643 -0.000 0.000 0.000 3/20250 350.0 4.506 4.506 4.506 -0.000 0.000 0.000 3/20250 360.0 4.378 4.378 4.378 -0.000 0.000 0.000 3/20250 370.0 4.257 4.257 4.257 -0.000 0.000 0.000 3/20250 380.0 4.142 4.142 4.142 -0.000 0.000 0.000 3/20250 390.0 4.033 4.033 4.033 -0.000 0.000 0.000 3/20250 400.0 3.931 3.931 3.931 -0.000 0.000 0.000 3/20250 410.0 3.833 3.833 3.833 -0.000 0.000 0.000 3/20250 420.0 3.740 3.740 3.740 -0.000 0.000 0.000 3/20250 430.0 3.652 3.652 3.652 -0.000 0.000 0.000 3/20250 440.0 3.567 3.567 3.567 -0.000 0.000 0.000 3/20250 450.0 3.487 3.487 3.487 -0.000 0.000 0.000 3/20250 460.0 3.410 3.410 3.410 -0.000 0.000 0.000 3/20250 470.0 3.336 3.336 3.336 -0.000 0.000 0.000 3/20250 480.0 3.266 3.266 3.266 -0.000 0.000 0.000 3/20250 490.0 3.199 3.199 3.199 -0.000 0.000 0.000 3/20250 500.0 3.134 3.134 3.134 -0.000 0.000 0.000 3/20250 510.0 3.072 3.072 3.072 -0.000 0.000 0.000 3/20250 520.0 3.012 3.012 3.012 -0.000 0.000 0.000 3/20250 530.0 2.955 2.955 2.955 -0.000 0.000 0.000 3/20250 540.0 2.900 2.900 2.900 -0.000 0.000 0.000 3/20250 550.0 2.846 2.846 2.846 -0.000 0.000 0.000 3/20250 560.0 2.795 2.795 2.795 -0.000 0.000 0.000 3/20250 570.0 2.746 2.746 2.746 -0.000 0.000 0.000 3/20250 580.0 2.698 2.698 2.698 -0.000 0.000 0.000 3/20250 590.0 2.652 2.652 2.652 -0.000 0.000 0.000 3/20250 600.0 2.607 2.607 2.607 -0.000 0.000 0.000 3/20250 610.0 2.564 2.564 2.564 -0.000 0.000 0.000 3/20250 620.0 2.523 2.523 2.523 -0.000 0.000 0.000 3/20250 630.0 2.483 2.483 2.483 -0.000 0.000 0.000 3/20250 640.0 2.444 2.444 2.444 -0.000 0.000 0.000 3/20250 650.0 2.406 2.406 2.406 -0.000 0.000 0.000 3/20250 660.0 2.369 2.369 2.369 -0.000 0.000 0.000 3/20250 670.0 2.334 2.334 2.334 -0.000 0.000 0.000 3/20250 680.0 2.299 2.299 2.299 -0.000 0.000 0.000 3/20250 690.0 2.266 2.266 2.266 -0.000 0.000 0.000 3/20250 700.0 2.233 2.233 2.233 -0.000 0.000 0.000 3/20250 710.0 2.202 2.202 2.202 -0.000 0.000 0.000 3/20250 720.0 2.171 2.171 2.171 -0.000 0.000 0.000 3/20250 730.0 2.141 2.141 2.141 -0.000 0.000 0.000 3/20250 740.0 2.112 2.112 2.112 -0.000 0.000 0.000 3/20250 750.0 2.084 2.084 2.084 -0.000 0.000 0.000 3/20250 760.0 2.056 2.056 2.056 -0.000 0.000 0.000 3/20250 770.0 2.030 2.030 2.030 -0.000 0.000 0.000 3/20250 780.0 2.004 2.004 2.004 -0.000 0.000 0.000 3/20250 790.0 1.978 1.978 1.978 -0.000 0.000 0.000 3/20250 800.0 1.953 1.953 1.953 -0.000 0.000 0.000 3/20250 810.0 1.929 1.929 1.929 -0.000 0.000 0.000 3/20250 820.0 1.906 1.906 1.906 -0.000 0.000 0.000 3/20250 830.0 1.883 1.883 1.883 -0.000 0.000 0.000 3/20250 840.0 1.860 1.860 1.860 -0.000 0.000 0.000 3/20250 850.0 1.838 1.838 1.838 -0.000 0.000 0.000 3/20250 860.0 1.817 1.817 1.817 -0.000 0.000 0.000 3/20250 870.0 1.796 1.796 1.796 -0.000 0.000 0.000 3/20250 880.0 1.775 1.775 1.775 -0.000 0.000 0.000 3/20250 890.0 1.756 1.756 1.756 -0.000 0.000 0.000 3/20250 900.0 1.736 1.736 1.736 -0.000 0.000 0.000 3/20250 910.0 1.717 1.717 1.717 -0.000 0.000 0.000 3/20250 920.0 1.698 1.698 1.698 -0.000 0.000 0.000 3/20250 930.0 1.680 1.680 1.680 -0.000 0.000 0.000 3/20250 940.0 1.662 1.662 1.662 -0.000 0.000 0.000 3/20250 950.0 1.645 1.645 1.645 -0.000 0.000 0.000 3/20250 960.0 1.627 1.627 1.627 -0.000 0.000 0.000 3/20250 970.0 1.611 1.611 1.611 -0.000 0.000 0.000 3/20250 980.0 1.594 1.594 1.594 -0.000 0.000 0.000 3/20250 990.0 1.578 1.578 1.578 -0.000 0.000 0.000 3/20250 1000.0 1.562 1.562 1.562 -0.000 0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:30:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|