----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:06:34]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.637694920000000 5.637694920000000 5.637694920000000 b 5.637694920000000 -5.637694920000000 5.637694920000000 c 5.637694920000000 5.637694920000000 -5.637694920000000 Atomic positions (fractional): *1 O 0.48977576114628 0.75875625235571 0.02602805197657 15.999 2 O 0.26727179962085 0.74124374764429 0.23101950879057 15.999 3 O 0.01022423885372 0.03625229083029 0.26898049120943 15.999 4 O 0.46374770916971 0.47397194802343 0.23272820037915 15.999 5 O 0.47397194802343 0.23272820037915 0.46374770916971 15.999 6 O 0.02602805197657 0.48977576114628 0.75875625235571 15.999 7 O 0.74124374764429 0.23101950879057 0.26727179962085 15.999 8 O 0.26898049120943 0.01022423885372 0.03625229083029 15.999 9 O 0.75875625235571 0.02602805197657 0.48977576114628 15.999 10 O 0.23101950879057 0.26727179962085 0.74124374764429 15.999 11 O 0.03625229083029 0.26898049120943 0.01022423885372 15.999 12 O 0.23272820037915 0.46374770916971 0.47397194802343 15.999 13 O 0.51022423885372 0.24124374764429 0.97397194802343 15.999 14 O 0.73272820037915 0.25875625235571 0.76898049120943 15.999 15 O 0.98977576114628 0.96374770916971 0.73101950879057 15.999 16 O 0.53625229083029 0.52602805197657 0.76727179962085 15.999 17 O 0.76727179962085 0.53625229083029 0.52602805197657 15.999 18 O 0.96374770916971 0.73101950879057 0.98977576114628 15.999 19 O 0.76898049120943 0.73272820037915 0.25875625235571 15.999 20 O 0.24124374764429 0.97397194802343 0.51022423885372 15.999 21 O 0.73101950879057 0.98977576114628 0.96374770916971 15.999 22 O 0.25875625235571 0.76898049120943 0.73272820037915 15.999 23 O 0.97397194802343 0.51022423885372 0.24124374764429 15.999 24 O 0.52602805197657 0.76727179962085 0.53625229083029 15.999 *25 La 0.72111710282979 0.47111710282979 0.25000000000000 138.905 26 La 0.75000000000000 0.77888289717021 0.02888289717021 138.905 27 La 0.02888289717021 0.75000000000000 0.77888289717021 138.905 28 La 0.25000000000000 0.72111710282979 0.47111710282979 138.905 29 La 0.47111710282979 0.25000000000000 0.72111710282979 138.905 30 La 0.77888289717021 0.02888289717021 0.75000000000000 138.905 31 La 0.27888289717021 0.52888289717021 0.75000000000000 138.905 32 La 0.25000000000000 0.22111710282979 0.97111710282979 138.905 33 La 0.97111710282979 0.25000000000000 0.22111710282979 138.905 34 La 0.75000000000000 0.27888289717021 0.52888289717021 138.905 35 La 0.52888289717021 0.75000000000000 0.27888289717021 138.905 36 La 0.22111710282979 0.97111710282979 0.25000000000000 138.905 *37 La 0.50000000000000 0.00000000000000 0.00000000000000 138.905 38 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 39 La 0.00000000000000 0.50000000000000 0.00000000000000 138.905 40 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.275389840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.275389840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.275389840000001 Atomic positions (fractional): *1 O 0.14750427159300 0.87852378038357 0.61125198076271 15.999 > 1 2 O 0.35249572840700 0.87852378038357 0.38874801923729 15.999 > 2 3 O 0.14750427159300 0.12147621961643 0.88874801923729 15.999 > 3 4 O 0.12147621961643 0.11125198076271 0.35249572840700 15.999 > 4 5 O 0.61125198076271 0.85249572840700 0.62147621961643 15.999 > 5 6 O 0.61125198076271 0.14750427159300 0.87852378038357 15.999 > 6 7 O 0.37852378038357 0.88874801923729 0.85249572840700 15.999 > 7 8 O 0.38874801923729 0.64750427159300 0.62147621961643 15.999 > 8 9 O 0.37852378038357 0.11125198076271 0.64750427159300 15.999 > 9 10 O 0.38874801923729 0.35249572840700 0.87852378038357 15.999 > 10 11 O 0.12147621961643 0.88874801923729 0.14750427159300 15.999 > 11 12 O 0.35249572840700 0.12147621961643 0.11125198076271 15.999 > 12 13 O 0.35249572840700 0.62147621961643 0.88874801923729 15.999 > 13 14 O 0.14750427159300 0.62147621961643 0.11125198076271 15.999 > 14 15 O 0.35249572840700 0.37852378038357 0.61125198076271 15.999 > 15 16 O 0.37852378038357 0.38874801923729 0.14750427159300 15.999 > 16 17 O 0.14750427159300 0.37852378038357 0.38874801923729 15.999 > 17 18 O 0.37852378038357 0.61125198076271 0.35249572840700 15.999 > 18 19 O 0.11125198076271 0.14750427159300 0.62147621961643 15.999 > 19 20 O 0.12147621961643 0.38874801923729 0.85249572840700 15.999 > 20 21 O 0.11125198076271 0.85249572840700 0.87852378038357 15.999 > 21 22 O 0.12147621961643 0.61125198076271 0.64750427159300 15.999 > 22 23 O 0.88874801923729 0.35249572840700 0.62147621961643 15.999 > 23 24 O 0.88874801923729 0.64750427159300 0.87852378038357 15.999 > 24 25 O 0.64750427159300 0.37852378038357 0.11125198076271 15.999 > 1 26 O 0.85249572840700 0.37852378038357 0.88874801923729 15.999 > 2 27 O 0.64750427159300 0.62147621961643 0.38874801923729 15.999 > 3 28 O 0.62147621961643 0.61125198076271 0.85249572840700 15.999 > 4 29 O 0.11125198076271 0.35249572840700 0.12147621961643 15.999 > 5 30 O 0.11125198076271 0.64750427159300 0.37852378038357 15.999 > 6 31 O 0.87852378038357 0.38874801923729 0.35249572840700 15.999 > 7 32 O 0.88874801923729 0.14750427159300 0.12147621961643 15.999 > 8 33 O 0.87852378038357 0.61125198076271 0.14750427159300 15.999 > 9 34 O 0.88874801923729 0.85249572840700 0.37852378038357 15.999 > 10 35 O 0.62147621961643 0.38874801923729 0.64750427159300 15.999 > 11 36 O 0.85249572840700 0.62147621961643 0.61125198076271 15.999 > 12 37 O 0.85249572840700 0.12147621961643 0.38874801923729 15.999 > 13 38 O 0.64750427159300 0.12147621961643 0.61125198076271 15.999 > 14 39 O 0.85249572840700 0.87852378038357 0.11125198076271 15.999 > 15 40 O 0.87852378038357 0.88874801923729 0.64750427159300 15.999 > 16 41 O 0.64750427159300 0.87852378038357 0.88874801923729 15.999 > 17 42 O 0.87852378038357 0.11125198076271 0.85249572840700 15.999 > 18 43 O 0.61125198076271 0.64750427159300 0.12147621961643 15.999 > 19 44 O 0.62147621961643 0.88874801923729 0.35249572840700 15.999 > 20 45 O 0.61125198076271 0.35249572840700 0.37852378038357 15.999 > 21 46 O 0.62147621961643 0.11125198076271 0.14750427159300 15.999 > 22 47 O 0.38874801923729 0.85249572840700 0.12147621961643 15.999 > 23 48 O 0.38874801923729 0.14750427159300 0.37852378038357 15.999 > 24 *49 La 0.00000000000000 0.25000000000000 0.47111710282979 138.905 > 25 50 La 0.02888289717021 0.00000000000000 0.75000000000000 138.905 > 26 51 La 0.75000000000000 0.02888289717021 0.00000000000000 138.905 > 27 52 La 0.97111710282979 0.50000000000000 0.75000000000000 138.905 > 28 53 La 0.25000000000000 0.47111710282979 0.00000000000000 138.905 > 29 54 La 0.50000000000000 0.25000000000000 0.52888289717021 138.905 > 30 55 La 0.50000000000000 0.25000000000000 0.02888289717021 138.905 > 31 56 La 0.47111710282979 0.50000000000000 0.75000000000000 138.905 > 32 57 La 0.75000000000000 0.47111710282979 0.50000000000000 138.905 > 33 58 La 0.52888289717021 0.00000000000000 0.75000000000000 138.905 > 34 59 La 0.25000000000000 0.02888289717021 0.50000000000000 138.905 > 35 60 La 0.00000000000000 0.25000000000000 0.97111710282979 138.905 > 36 *61 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 37 62 La 0.25000000000000 0.25000000000000 0.75000000000000 138.905 > 38 63 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 39 64 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 40 65 La 0.50000000000000 0.75000000000000 0.97111710282979 138.905 > 25 66 La 0.52888289717021 0.50000000000000 0.25000000000000 138.905 > 26 67 La 0.25000000000000 0.52888289717021 0.50000000000000 138.905 > 27 68 La 0.47111710282979 0.00000000000000 0.25000000000000 138.905 > 28 69 La 0.75000000000000 0.97111710282979 0.50000000000000 138.905 > 29 70 La 0.00000000000000 0.75000000000000 0.02888289717021 138.905 > 30 71 La 0.00000000000000 0.75000000000000 0.52888289717021 138.905 > 31 72 La 0.97111710282979 0.00000000000000 0.25000000000000 138.905 > 32 73 La 0.25000000000000 0.97111710282979 0.00000000000000 138.905 > 33 74 La 0.02888289717021 0.50000000000000 0.25000000000000 138.905 > 34 75 La 0.75000000000000 0.52888289717021 0.00000000000000 138.905 > 35 76 La 0.50000000000000 0.75000000000000 0.47111710282979 138.905 > 36 77 La 0.75000000000000 0.25000000000000 0.25000000000000 138.905 > 37 78 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 38 79 La 0.25000000000000 0.75000000000000 0.25000000000000 138.905 > 39 80 La 0.75000000000000 0.75000000000000 0.75000000000000 138.905 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.275389840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.275389840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.275389840000001 Atomic positions (fractional): *1 O 0.14750427159300 0.87852378038357 0.61125198076271 15.999 > 1 2 O 0.35249572840700 0.87852378038357 0.38874801923729 15.999 > 2 3 O 0.14750427159300 0.12147621961643 0.88874801923729 15.999 > 3 4 O 0.12147621961643 0.11125198076271 0.35249572840700 15.999 > 4 5 O 0.61125198076271 0.85249572840700 0.62147621961643 15.999 > 5 6 O 0.61125198076271 0.14750427159300 0.87852378038357 15.999 > 6 7 O 0.37852378038357 0.88874801923729 0.85249572840700 15.999 > 7 8 O 0.38874801923729 0.64750427159300 0.62147621961643 15.999 > 8 9 O 0.37852378038357 0.11125198076271 0.64750427159300 15.999 > 9 10 O 0.38874801923729 0.35249572840700 0.87852378038357 15.999 > 10 11 O 0.12147621961643 0.88874801923729 0.14750427159300 15.999 > 11 12 O 0.35249572840700 0.12147621961643 0.11125198076271 15.999 > 12 13 O 0.35249572840700 0.62147621961643 0.88874801923729 15.999 > 13 14 O 0.14750427159300 0.62147621961643 0.11125198076271 15.999 > 14 15 O 0.35249572840700 0.37852378038357 0.61125198076271 15.999 > 15 16 O 0.37852378038357 0.38874801923729 0.14750427159300 15.999 > 16 17 O 0.14750427159300 0.37852378038357 0.38874801923729 15.999 > 17 18 O 0.37852378038357 0.61125198076271 0.35249572840700 15.999 > 18 19 O 0.11125198076271 0.14750427159300 0.62147621961643 15.999 > 19 20 O 0.12147621961643 0.38874801923729 0.85249572840700 15.999 > 20 21 O 0.11125198076271 0.85249572840700 0.87852378038357 15.999 > 21 22 O 0.12147621961643 0.61125198076271 0.64750427159300 15.999 > 22 23 O 0.88874801923729 0.35249572840700 0.62147621961643 15.999 > 23 24 O 0.88874801923729 0.64750427159300 0.87852378038357 15.999 > 24 25 O 0.64750427159300 0.37852378038357 0.11125198076271 15.999 > 1 26 O 0.85249572840700 0.37852378038357 0.88874801923729 15.999 > 2 27 O 0.64750427159300 0.62147621961643 0.38874801923729 15.999 > 3 28 O 0.62147621961643 0.61125198076271 0.85249572840700 15.999 > 4 29 O 0.11125198076271 0.35249572840700 0.12147621961643 15.999 > 5 30 O 0.11125198076271 0.64750427159300 0.37852378038357 15.999 > 6 31 O 0.87852378038357 0.38874801923729 0.35249572840700 15.999 > 7 32 O 0.88874801923729 0.14750427159300 0.12147621961643 15.999 > 8 33 O 0.87852378038357 0.61125198076271 0.14750427159300 15.999 > 9 34 O 0.88874801923729 0.85249572840700 0.37852378038357 15.999 > 10 35 O 0.62147621961643 0.38874801923729 0.64750427159300 15.999 > 11 36 O 0.85249572840700 0.62147621961643 0.61125198076271 15.999 > 12 37 O 0.85249572840700 0.12147621961643 0.38874801923729 15.999 > 13 38 O 0.64750427159300 0.12147621961643 0.61125198076271 15.999 > 14 39 O 0.85249572840700 0.87852378038357 0.11125198076271 15.999 > 15 40 O 0.87852378038357 0.88874801923729 0.64750427159300 15.999 > 16 41 O 0.64750427159300 0.87852378038357 0.88874801923729 15.999 > 17 42 O 0.87852378038357 0.11125198076271 0.85249572840700 15.999 > 18 43 O 0.61125198076271 0.64750427159300 0.12147621961643 15.999 > 19 44 O 0.62147621961643 0.88874801923729 0.35249572840700 15.999 > 20 45 O 0.61125198076271 0.35249572840700 0.37852378038357 15.999 > 21 46 O 0.62147621961643 0.11125198076271 0.14750427159300 15.999 > 22 47 O 0.38874801923729 0.85249572840700 0.12147621961643 15.999 > 23 48 O 0.38874801923729 0.14750427159300 0.37852378038357 15.999 > 24 *49 La 0.00000000000000 0.25000000000000 0.47111710282979 138.905 > 25 50 La 0.02888289717021 0.00000000000000 0.75000000000000 138.905 > 26 51 La 0.75000000000000 0.02888289717021 0.00000000000000 138.905 > 27 52 La 0.97111710282979 0.50000000000000 0.75000000000000 138.905 > 28 53 La 0.25000000000000 0.47111710282979 0.00000000000000 138.905 > 29 54 La 0.50000000000000 0.25000000000000 0.52888289717021 138.905 > 30 55 La 0.50000000000000 0.25000000000000 0.02888289717021 138.905 > 31 56 La 0.47111710282979 0.50000000000000 0.75000000000000 138.905 > 32 57 La 0.75000000000000 0.47111710282979 0.50000000000000 138.905 > 33 58 La 0.52888289717021 0.00000000000000 0.75000000000000 138.905 > 34 59 La 0.25000000000000 0.02888289717021 0.50000000000000 138.905 > 35 60 La 0.00000000000000 0.25000000000000 0.97111710282979 138.905 > 36 *61 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 37 62 La 0.25000000000000 0.25000000000000 0.75000000000000 138.905 > 38 63 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 39 64 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 40 65 La 0.50000000000000 0.75000000000000 0.97111710282979 138.905 > 25 66 La 0.52888289717021 0.50000000000000 0.25000000000000 138.905 > 26 67 La 0.25000000000000 0.52888289717021 0.50000000000000 138.905 > 27 68 La 0.47111710282979 0.00000000000000 0.25000000000000 138.905 > 28 69 La 0.75000000000000 0.97111710282979 0.50000000000000 138.905 > 29 70 La 0.00000000000000 0.75000000000000 0.02888289717021 138.905 > 30 71 La 0.00000000000000 0.75000000000000 0.52888289717021 138.905 > 31 72 La 0.97111710282979 0.00000000000000 0.25000000000000 138.905 > 32 73 La 0.25000000000000 0.97111710282979 0.00000000000000 138.905 > 33 74 La 0.02888289717021 0.50000000000000 0.25000000000000 138.905 > 34 75 La 0.75000000000000 0.52888289717021 0.00000000000000 138.905 > 35 76 La 0.50000000000000 0.75000000000000 0.47111710282979 138.905 > 36 77 La 0.75000000000000 0.25000000000000 0.25000000000000 138.905 > 37 78 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 38 79 La 0.25000000000000 0.75000000000000 0.25000000000000 138.905 > 39 80 La 0.75000000000000 0.75000000000000 0.75000000000000 138.905 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3300916 0.0000000 0.0000000 0.0000000 4.3300916 0.0000000 0.0000000 0.0000000 4.3300916 -------------------------- Born effective charges -------------------------- 1 O -2.5401877 -0.2830950 -0.0445649 -0.2738517 -2.9288686 0.1961234 0.0188226 0.2331190 -2.4939892 2 O -2.5401877 0.2830950 -0.0445649 0.2738517 -2.9288686 -0.1961234 0.0188226 -0.2331190 -2.4939892 3 O -2.5401877 0.2830950 0.0445649 0.2738517 -2.9288686 0.1961234 -0.0188226 0.2331190 -2.4939892 4 O -2.9288686 -0.1961234 -0.2738517 -0.2331190 -2.4939892 -0.0188226 -0.2830950 0.0445649 -2.5401877 5 O -2.4939892 -0.0188226 -0.2331190 0.0445649 -2.5401877 -0.2830950 -0.1961234 -0.2738517 -2.9288686 6 O -2.4939892 0.0188226 0.2331190 -0.0445649 -2.5401877 -0.2830950 0.1961234 -0.2738517 -2.9288686 7 O -2.9288686 -0.1961234 0.2738517 -0.2331190 -2.4939892 0.0188226 0.2830950 -0.0445649 -2.5401877 8 O -2.4939892 -0.0188226 0.2331190 0.0445649 -2.5401877 0.2830950 0.1961234 0.2738517 -2.9288686 9 O -2.9288686 0.1961234 -0.2738517 0.2331190 -2.4939892 0.0188226 -0.2830950 -0.0445649 -2.5401877 10 O -2.4939892 0.0188226 -0.2331190 -0.0445649 -2.5401877 0.2830950 -0.1961234 0.2738517 -2.9288686 11 O -2.9288686 0.1961234 0.2738517 0.2331190 -2.4939892 -0.0188226 0.2830950 0.0445649 -2.5401877 12 O -2.5401877 -0.2830950 0.0445649 -0.2738517 -2.9288686 -0.1961234 -0.0188226 -0.2331190 -2.4939892 13 O -2.5401877 -0.2830950 -0.0445649 -0.2738517 -2.9288686 0.1961234 0.0188226 0.2331190 -2.4939892 14 O -2.5401877 0.2830950 -0.0445649 0.2738517 -2.9288686 -0.1961234 0.0188226 -0.2331190 -2.4939892 15 O -2.5401877 0.2830950 0.0445649 0.2738517 -2.9288686 0.1961234 -0.0188226 0.2331190 -2.4939892 16 O -2.9288686 -0.1961234 -0.2738517 -0.2331190 -2.4939892 -0.0188226 -0.2830950 0.0445649 -2.5401877 17 O -2.5401877 -0.2830950 0.0445649 -0.2738517 -2.9288686 -0.1961234 -0.0188226 -0.2331190 -2.4939892 18 O -2.9288686 0.1961234 0.2738517 0.2331190 -2.4939892 -0.0188226 0.2830950 0.0445649 -2.5401877 19 O -2.4939892 0.0188226 -0.2331190 -0.0445649 -2.5401877 0.2830950 -0.1961234 0.2738517 -2.9288686 20 O -2.9288686 0.1961234 -0.2738517 0.2331190 -2.4939892 0.0188226 -0.2830950 -0.0445649 -2.5401877 21 O -2.4939892 -0.0188226 0.2331190 0.0445649 -2.5401877 0.2830950 0.1961234 0.2738517 -2.9288686 22 O -2.9288686 -0.1961234 0.2738517 -0.2331190 -2.4939892 0.0188226 0.2830950 -0.0445649 -2.5401877 23 O -2.4939892 0.0188226 0.2331190 -0.0445649 -2.5401877 -0.2830950 0.1961234 -0.2738517 -2.9288686 24 O -2.4939892 -0.0188226 -0.2331190 0.0445649 -2.5401877 -0.2830950 -0.1961234 -0.2738517 -2.9288686 25 La 4.1833743 -0.4512420 -0.0000000 -0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 26 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 0.4512420 0.0000000 0.3890775 3.8939329 27 La 3.8939329 0.0000000 0.3890775 0.0000000 3.7783691 0.0000000 0.4512420 0.0000000 4.1833743 28 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 -0.4512420 0.0000000 -0.3890775 3.8939329 29 La 3.8939329 0.0000000 -0.3890775 0.0000000 3.7783691 0.0000000 -0.4512420 0.0000000 4.1833743 30 La 4.1833743 0.4512420 -0.0000000 0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 31 La 4.1833743 -0.4512420 -0.0000000 -0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 32 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 0.4512420 0.0000000 0.3890775 3.8939329 33 La 3.8939329 0.0000000 0.3890775 0.0000000 3.7783691 0.0000000 0.4512420 0.0000000 4.1833743 34 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 -0.4512420 0.0000000 -0.3890775 3.8939329 35 La 3.8939329 0.0000000 -0.3890775 0.0000000 3.7783691 0.0000000 -0.4512420 0.0000000 4.1833743 36 La 4.1833743 0.4512420 -0.0000000 0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 37 La 4.0704146 -0.5563994 0.6088155 -0.6088155 4.0704146 0.5563994 0.5563994 0.6088155 4.0704146 38 La 4.0704146 0.5563994 -0.6088155 0.6088155 4.0704146 0.5563994 -0.5563994 0.6088155 4.0704146 39 La 4.0704146 0.5563994 0.6088155 0.6088155 4.0704146 -0.5563994 0.5563994 -0.6088155 4.0704146 40 La 4.0704146 -0.5563994 -0.6088155 -0.6088155 4.0704146 -0.5563994 -0.5563994 -0.6088155 4.0704146 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.414 Solver_block: 200 / 240 - Time: 0.433 Solver_block: 240 / 240 - Time: 0.212 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.066 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), 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 2026-01-07 19:06:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:06:43]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.637694920000000 5.637694920000000 5.637694920000000 b 5.637694920000000 -5.637694920000000 5.637694920000000 c 5.637694920000000 5.637694920000000 -5.637694920000000 Atomic positions (fractional): 1 O 0.48977576114628 0.75875625235571 0.02602805197657 15.999 2 O 0.26727179962085 0.74124374764429 0.23101950879057 15.999 3 O 0.01022423885372 0.03625229083029 0.26898049120943 15.999 4 O 0.46374770916971 0.47397194802343 0.23272820037915 15.999 5 O 0.47397194802343 0.23272820037915 0.46374770916971 15.999 6 O 0.02602805197657 0.48977576114628 0.75875625235571 15.999 7 O 0.74124374764429 0.23101950879057 0.26727179962085 15.999 8 O 0.26898049120943 0.01022423885372 0.03625229083029 15.999 9 O 0.75875625235571 0.02602805197657 0.48977576114628 15.999 10 O 0.23101950879057 0.26727179962085 0.74124374764429 15.999 11 O 0.03625229083029 0.26898049120943 0.01022423885372 15.999 12 O 0.23272820037915 0.46374770916971 0.47397194802343 15.999 13 O 0.51022423885372 0.24124374764429 0.97397194802343 15.999 14 O 0.73272820037915 0.25875625235571 0.76898049120943 15.999 15 O 0.98977576114628 0.96374770916971 0.73101950879057 15.999 16 O 0.53625229083029 0.52602805197657 0.76727179962085 15.999 17 O 0.76727179962085 0.53625229083029 0.52602805197657 15.999 18 O 0.96374770916971 0.73101950879057 0.98977576114628 15.999 19 O 0.76898049120943 0.73272820037915 0.25875625235571 15.999 20 O 0.24124374764429 0.97397194802343 0.51022423885372 15.999 21 O 0.73101950879057 0.98977576114628 0.96374770916971 15.999 22 O 0.25875625235571 0.76898049120943 0.73272820037915 15.999 23 O 0.97397194802343 0.51022423885372 0.24124374764429 15.999 24 O 0.52602805197657 0.76727179962085 0.53625229083029 15.999 25 La 0.72111710282979 0.47111710282979 0.25000000000000 138.905 26 La 0.75000000000000 0.77888289717021 0.02888289717021 138.905 27 La 0.02888289717021 0.75000000000000 0.77888289717021 138.905 28 La 0.25000000000000 0.72111710282979 0.47111710282979 138.905 29 La 0.47111710282979 0.25000000000000 0.72111710282979 138.905 30 La 0.77888289717021 0.02888289717021 0.75000000000000 138.905 31 La 0.27888289717021 0.52888289717021 0.75000000000000 138.905 32 La 0.25000000000000 0.22111710282979 0.97111710282979 138.905 33 La 0.97111710282979 0.25000000000000 0.22111710282979 138.905 34 La 0.75000000000000 0.27888289717021 0.52888289717021 138.905 35 La 0.52888289717021 0.75000000000000 0.27888289717021 138.905 36 La 0.22111710282979 0.97111710282979 0.25000000000000 138.905 37 La 0.50000000000000 0.00000000000000 0.00000000000000 138.905 38 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 39 La 0.00000000000000 0.50000000000000 0.00000000000000 138.905 40 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.275389840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.275389840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.275389840000001 Atomic positions (fractional): 1 O 0.14750427159300 0.87852378038357 0.61125198076271 15.999 > 1 2 O 0.35249572840700 0.87852378038357 0.38874801923729 15.999 > 2 3 O 0.14750427159300 0.12147621961643 0.88874801923729 15.999 > 3 4 O 0.12147621961643 0.11125198076271 0.35249572840700 15.999 > 4 5 O 0.61125198076271 0.85249572840700 0.62147621961643 15.999 > 5 6 O 0.61125198076271 0.14750427159300 0.87852378038357 15.999 > 6 7 O 0.37852378038357 0.88874801923729 0.85249572840700 15.999 > 7 8 O 0.38874801923729 0.64750427159300 0.62147621961643 15.999 > 8 9 O 0.37852378038357 0.11125198076271 0.64750427159300 15.999 > 9 10 O 0.38874801923729 0.35249572840700 0.87852378038357 15.999 > 10 11 O 0.12147621961643 0.88874801923729 0.14750427159300 15.999 > 11 12 O 0.35249572840700 0.12147621961643 0.11125198076271 15.999 > 12 13 O 0.35249572840700 0.62147621961643 0.88874801923729 15.999 > 13 14 O 0.14750427159300 0.62147621961643 0.11125198076271 15.999 > 14 15 O 0.35249572840700 0.37852378038357 0.61125198076271 15.999 > 15 16 O 0.37852378038357 0.38874801923729 0.14750427159300 15.999 > 16 17 O 0.14750427159300 0.37852378038357 0.38874801923729 15.999 > 17 18 O 0.37852378038357 0.61125198076271 0.35249572840700 15.999 > 18 19 O 0.11125198076271 0.14750427159300 0.62147621961643 15.999 > 19 20 O 0.12147621961643 0.38874801923729 0.85249572840700 15.999 > 20 21 O 0.11125198076271 0.85249572840700 0.87852378038357 15.999 > 21 22 O 0.12147621961643 0.61125198076271 0.64750427159300 15.999 > 22 23 O 0.88874801923729 0.35249572840700 0.62147621961643 15.999 > 23 24 O 0.88874801923729 0.64750427159300 0.87852378038357 15.999 > 24 25 O 0.64750427159300 0.37852378038357 0.11125198076271 15.999 > 1 26 O 0.85249572840700 0.37852378038357 0.88874801923729 15.999 > 2 27 O 0.64750427159300 0.62147621961643 0.38874801923729 15.999 > 3 28 O 0.62147621961643 0.61125198076271 0.85249572840700 15.999 > 4 29 O 0.11125198076271 0.35249572840700 0.12147621961643 15.999 > 5 30 O 0.11125198076271 0.64750427159300 0.37852378038357 15.999 > 6 31 O 0.87852378038357 0.38874801923729 0.35249572840700 15.999 > 7 32 O 0.88874801923729 0.14750427159300 0.12147621961643 15.999 > 8 33 O 0.87852378038357 0.61125198076271 0.14750427159300 15.999 > 9 34 O 0.88874801923729 0.85249572840700 0.37852378038357 15.999 > 10 35 O 0.62147621961643 0.38874801923729 0.64750427159300 15.999 > 11 36 O 0.85249572840700 0.62147621961643 0.61125198076271 15.999 > 12 37 O 0.85249572840700 0.12147621961643 0.38874801923729 15.999 > 13 38 O 0.64750427159300 0.12147621961643 0.61125198076271 15.999 > 14 39 O 0.85249572840700 0.87852378038357 0.11125198076271 15.999 > 15 40 O 0.87852378038357 0.88874801923729 0.64750427159300 15.999 > 16 41 O 0.64750427159300 0.87852378038357 0.88874801923729 15.999 > 17 42 O 0.87852378038357 0.11125198076271 0.85249572840700 15.999 > 18 43 O 0.61125198076271 0.64750427159300 0.12147621961643 15.999 > 19 44 O 0.62147621961643 0.88874801923729 0.35249572840700 15.999 > 20 45 O 0.61125198076271 0.35249572840700 0.37852378038357 15.999 > 21 46 O 0.62147621961643 0.11125198076271 0.14750427159300 15.999 > 22 47 O 0.38874801923729 0.85249572840700 0.12147621961643 15.999 > 23 48 O 0.38874801923729 0.14750427159300 0.37852378038357 15.999 > 24 49 La 0.00000000000000 0.25000000000000 0.47111710282979 138.905 > 49 50 La 0.02888289717021 0.00000000000000 0.75000000000000 138.905 > 50 51 La 0.75000000000000 0.02888289717021 0.00000000000000 138.905 > 51 52 La 0.97111710282979 0.50000000000000 0.75000000000000 138.905 > 52 53 La 0.25000000000000 0.47111710282979 0.00000000000000 138.905 > 53 54 La 0.50000000000000 0.25000000000000 0.52888289717021 138.905 > 54 55 La 0.50000000000000 0.25000000000000 0.02888289717021 138.905 > 55 56 La 0.47111710282979 0.50000000000000 0.75000000000000 138.905 > 56 57 La 0.75000000000000 0.47111710282979 0.50000000000000 138.905 > 57 58 La 0.52888289717021 0.00000000000000 0.75000000000000 138.905 > 58 59 La 0.25000000000000 0.02888289717021 0.50000000000000 138.905 > 59 60 La 0.00000000000000 0.25000000000000 0.97111710282979 138.905 > 60 61 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 61 62 La 0.25000000000000 0.25000000000000 0.75000000000000 138.905 > 62 63 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 63 64 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 64 65 La 0.50000000000000 0.75000000000000 0.97111710282979 138.905 > 49 66 La 0.52888289717021 0.50000000000000 0.25000000000000 138.905 > 50 67 La 0.25000000000000 0.52888289717021 0.50000000000000 138.905 > 51 68 La 0.47111710282979 0.00000000000000 0.25000000000000 138.905 > 52 69 La 0.75000000000000 0.97111710282979 0.50000000000000 138.905 > 53 70 La 0.00000000000000 0.75000000000000 0.02888289717021 138.905 > 54 71 La 0.00000000000000 0.75000000000000 0.52888289717021 138.905 > 55 72 La 0.97111710282979 0.00000000000000 0.25000000000000 138.905 > 56 73 La 0.25000000000000 0.97111710282979 0.00000000000000 138.905 > 57 74 La 0.02888289717021 0.50000000000000 0.25000000000000 138.905 > 58 75 La 0.75000000000000 0.52888289717021 0.00000000000000 138.905 > 59 76 La 0.50000000000000 0.75000000000000 0.47111710282979 138.905 > 60 77 La 0.75000000000000 0.25000000000000 0.25000000000000 138.905 > 61 78 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 62 79 La 0.25000000000000 0.75000000000000 0.25000000000000 138.905 > 63 80 La 0.75000000000000 0.75000000000000 0.75000000000000 138.905 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3300916 0.0000000 0.0000000 0.0000000 4.3300916 0.0000000 0.0000000 0.0000000 4.3300916 -------------------------- Born effective charges -------------------------- 1 O -2.5401877 -0.2830950 -0.0445649 -0.2738517 -2.9288686 0.1961234 0.0188226 0.2331190 -2.4939892 2 O -2.5401877 0.2830950 -0.0445649 0.2738517 -2.9288686 -0.1961234 0.0188226 -0.2331190 -2.4939892 3 O -2.5401877 0.2830950 0.0445649 0.2738517 -2.9288686 0.1961234 -0.0188226 0.2331190 -2.4939892 4 O -2.9288686 -0.1961234 -0.2738517 -0.2331190 -2.4939892 -0.0188226 -0.2830950 0.0445649 -2.5401877 5 O -2.4939892 -0.0188226 -0.2331190 0.0445649 -2.5401877 -0.2830950 -0.1961234 -0.2738517 -2.9288686 6 O -2.4939892 0.0188226 0.2331190 -0.0445649 -2.5401877 -0.2830950 0.1961234 -0.2738517 -2.9288686 7 O -2.9288686 -0.1961234 0.2738517 -0.2331190 -2.4939892 0.0188226 0.2830950 -0.0445649 -2.5401877 8 O -2.4939892 -0.0188226 0.2331190 0.0445649 -2.5401877 0.2830950 0.1961234 0.2738517 -2.9288686 9 O -2.9288686 0.1961234 -0.2738517 0.2331190 -2.4939892 0.0188226 -0.2830950 -0.0445649 -2.5401877 10 O -2.4939892 0.0188226 -0.2331190 -0.0445649 -2.5401877 0.2830950 -0.1961234 0.2738517 -2.9288686 11 O -2.9288686 0.1961234 0.2738517 0.2331190 -2.4939892 -0.0188226 0.2830950 0.0445649 -2.5401877 12 O -2.5401877 -0.2830950 0.0445649 -0.2738517 -2.9288686 -0.1961234 -0.0188226 -0.2331190 -2.4939892 13 O -2.5401877 -0.2830950 -0.0445649 -0.2738517 -2.9288686 0.1961234 0.0188226 0.2331190 -2.4939892 14 O -2.5401877 0.2830950 -0.0445649 0.2738517 -2.9288686 -0.1961234 0.0188226 -0.2331190 -2.4939892 15 O -2.5401877 0.2830950 0.0445649 0.2738517 -2.9288686 0.1961234 -0.0188226 0.2331190 -2.4939892 16 O -2.9288686 -0.1961234 -0.2738517 -0.2331190 -2.4939892 -0.0188226 -0.2830950 0.0445649 -2.5401877 17 O -2.5401877 -0.2830950 0.0445649 -0.2738517 -2.9288686 -0.1961234 -0.0188226 -0.2331190 -2.4939892 18 O -2.9288686 0.1961234 0.2738517 0.2331190 -2.4939892 -0.0188226 0.2830950 0.0445649 -2.5401877 19 O -2.4939892 0.0188226 -0.2331190 -0.0445649 -2.5401877 0.2830950 -0.1961234 0.2738517 -2.9288686 20 O -2.9288686 0.1961234 -0.2738517 0.2331190 -2.4939892 0.0188226 -0.2830950 -0.0445649 -2.5401877 21 O -2.4939892 -0.0188226 0.2331190 0.0445649 -2.5401877 0.2830950 0.1961234 0.2738517 -2.9288686 22 O -2.9288686 -0.1961234 0.2738517 -0.2331190 -2.4939892 0.0188226 0.2830950 -0.0445649 -2.5401877 23 O -2.4939892 0.0188226 0.2331190 -0.0445649 -2.5401877 -0.2830950 0.1961234 -0.2738517 -2.9288686 24 O -2.4939892 -0.0188226 -0.2331190 0.0445649 -2.5401877 -0.2830950 -0.1961234 -0.2738517 -2.9288686 25 La 4.1833743 -0.4512420 -0.0000000 -0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 26 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 0.4512420 0.0000000 0.3890775 3.8939329 27 La 3.8939329 0.0000000 0.3890775 0.0000000 3.7783691 0.0000000 0.4512420 0.0000000 4.1833743 28 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 -0.4512420 0.0000000 -0.3890775 3.8939329 29 La 3.8939329 0.0000000 -0.3890775 0.0000000 3.7783691 0.0000000 -0.4512420 0.0000000 4.1833743 30 La 4.1833743 0.4512420 -0.0000000 0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 31 La 4.1833743 -0.4512420 -0.0000000 -0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 32 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 0.4512420 0.0000000 0.3890775 3.8939329 33 La 3.8939329 0.0000000 0.3890775 0.0000000 3.7783691 0.0000000 0.4512420 0.0000000 4.1833743 34 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 -0.4512420 0.0000000 -0.3890775 3.8939329 35 La 3.8939329 0.0000000 -0.3890775 0.0000000 3.7783691 0.0000000 -0.4512420 0.0000000 4.1833743 36 La 4.1833743 0.4512420 -0.0000000 0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 37 La 4.0704146 -0.5563994 0.6088155 -0.6088155 4.0704146 0.5563994 0.5563994 0.6088155 4.0704146 38 La 4.0704146 0.5563994 -0.6088155 0.6088155 4.0704146 0.5563994 -0.5563994 0.6088155 4.0704146 39 La 4.0704146 0.5563994 0.6088155 0.6088155 4.0704146 -0.5563994 0.5563994 -0.6088155 4.0704146 40 La 4.0704146 -0.5563994 -0.6088155 -0.6088155 4.0704146 -0.5563994 -0.5563994 -0.6088155 4.0704146 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 2026-01-07 19:06:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:06:53]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.637694920000000 5.637694920000000 5.637694920000000 b 5.637694920000000 -5.637694920000000 5.637694920000000 c 5.637694920000000 5.637694920000000 -5.637694920000000 Atomic positions (fractional): 1 O 0.48977576114628 0.75875625235571 0.02602805197657 15.999 2 O 0.26727179962085 0.74124374764429 0.23101950879057 15.999 3 O 0.01022423885372 0.03625229083029 0.26898049120943 15.999 4 O 0.46374770916971 0.47397194802343 0.23272820037915 15.999 5 O 0.47397194802343 0.23272820037915 0.46374770916971 15.999 6 O 0.02602805197657 0.48977576114628 0.75875625235571 15.999 7 O 0.74124374764429 0.23101950879057 0.26727179962085 15.999 8 O 0.26898049120943 0.01022423885372 0.03625229083029 15.999 9 O 0.75875625235571 0.02602805197657 0.48977576114628 15.999 10 O 0.23101950879057 0.26727179962085 0.74124374764429 15.999 11 O 0.03625229083029 0.26898049120943 0.01022423885372 15.999 12 O 0.23272820037915 0.46374770916971 0.47397194802343 15.999 13 O 0.51022423885372 0.24124374764429 0.97397194802343 15.999 14 O 0.73272820037915 0.25875625235571 0.76898049120943 15.999 15 O 0.98977576114628 0.96374770916971 0.73101950879057 15.999 16 O 0.53625229083029 0.52602805197657 0.76727179962085 15.999 17 O 0.76727179962085 0.53625229083029 0.52602805197657 15.999 18 O 0.96374770916971 0.73101950879057 0.98977576114628 15.999 19 O 0.76898049120943 0.73272820037915 0.25875625235571 15.999 20 O 0.24124374764429 0.97397194802343 0.51022423885372 15.999 21 O 0.73101950879057 0.98977576114628 0.96374770916971 15.999 22 O 0.25875625235571 0.76898049120943 0.73272820037915 15.999 23 O 0.97397194802343 0.51022423885372 0.24124374764429 15.999 24 O 0.52602805197657 0.76727179962085 0.53625229083029 15.999 25 La 0.72111710282979 0.47111710282979 0.25000000000000 138.905 26 La 0.75000000000000 0.77888289717021 0.02888289717021 138.905 27 La 0.02888289717021 0.75000000000000 0.77888289717021 138.905 28 La 0.25000000000000 0.72111710282979 0.47111710282979 138.905 29 La 0.47111710282979 0.25000000000000 0.72111710282979 138.905 30 La 0.77888289717021 0.02888289717021 0.75000000000000 138.905 31 La 0.27888289717021 0.52888289717021 0.75000000000000 138.905 32 La 0.25000000000000 0.22111710282979 0.97111710282979 138.905 33 La 0.97111710282979 0.25000000000000 0.22111710282979 138.905 34 La 0.75000000000000 0.27888289717021 0.52888289717021 138.905 35 La 0.52888289717021 0.75000000000000 0.27888289717021 138.905 36 La 0.22111710282979 0.97111710282979 0.25000000000000 138.905 37 La 0.50000000000000 0.00000000000000 0.00000000000000 138.905 38 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 39 La 0.00000000000000 0.50000000000000 0.00000000000000 138.905 40 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.275389840000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.275389840000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.275389840000001 Atomic positions (fractional): 1 O 0.14750427159300 0.87852378038357 0.61125198076271 15.999 > 1 2 O 0.35249572840700 0.87852378038357 0.38874801923729 15.999 > 2 3 O 0.14750427159300 0.12147621961643 0.88874801923729 15.999 > 3 4 O 0.12147621961643 0.11125198076271 0.35249572840700 15.999 > 4 5 O 0.61125198076271 0.85249572840700 0.62147621961643 15.999 > 5 6 O 0.61125198076271 0.14750427159300 0.87852378038357 15.999 > 6 7 O 0.37852378038357 0.88874801923729 0.85249572840700 15.999 > 7 8 O 0.38874801923729 0.64750427159300 0.62147621961643 15.999 > 8 9 O 0.37852378038357 0.11125198076271 0.64750427159300 15.999 > 9 10 O 0.38874801923729 0.35249572840700 0.87852378038357 15.999 > 10 11 O 0.12147621961643 0.88874801923729 0.14750427159300 15.999 > 11 12 O 0.35249572840700 0.12147621961643 0.11125198076271 15.999 > 12 13 O 0.35249572840700 0.62147621961643 0.88874801923729 15.999 > 13 14 O 0.14750427159300 0.62147621961643 0.11125198076271 15.999 > 14 15 O 0.35249572840700 0.37852378038357 0.61125198076271 15.999 > 15 16 O 0.37852378038357 0.38874801923729 0.14750427159300 15.999 > 16 17 O 0.14750427159300 0.37852378038357 0.38874801923729 15.999 > 17 18 O 0.37852378038357 0.61125198076271 0.35249572840700 15.999 > 18 19 O 0.11125198076271 0.14750427159300 0.62147621961643 15.999 > 19 20 O 0.12147621961643 0.38874801923729 0.85249572840700 15.999 > 20 21 O 0.11125198076271 0.85249572840700 0.87852378038357 15.999 > 21 22 O 0.12147621961643 0.61125198076271 0.64750427159300 15.999 > 22 23 O 0.88874801923729 0.35249572840700 0.62147621961643 15.999 > 23 24 O 0.88874801923729 0.64750427159300 0.87852378038357 15.999 > 24 25 O 0.64750427159300 0.37852378038357 0.11125198076271 15.999 > 1 26 O 0.85249572840700 0.37852378038357 0.88874801923729 15.999 > 2 27 O 0.64750427159300 0.62147621961643 0.38874801923729 15.999 > 3 28 O 0.62147621961643 0.61125198076271 0.85249572840700 15.999 > 4 29 O 0.11125198076271 0.35249572840700 0.12147621961643 15.999 > 5 30 O 0.11125198076271 0.64750427159300 0.37852378038357 15.999 > 6 31 O 0.87852378038357 0.38874801923729 0.35249572840700 15.999 > 7 32 O 0.88874801923729 0.14750427159300 0.12147621961643 15.999 > 8 33 O 0.87852378038357 0.61125198076271 0.14750427159300 15.999 > 9 34 O 0.88874801923729 0.85249572840700 0.37852378038357 15.999 > 10 35 O 0.62147621961643 0.38874801923729 0.64750427159300 15.999 > 11 36 O 0.85249572840700 0.62147621961643 0.61125198076271 15.999 > 12 37 O 0.85249572840700 0.12147621961643 0.38874801923729 15.999 > 13 38 O 0.64750427159300 0.12147621961643 0.61125198076271 15.999 > 14 39 O 0.85249572840700 0.87852378038357 0.11125198076271 15.999 > 15 40 O 0.87852378038357 0.88874801923729 0.64750427159300 15.999 > 16 41 O 0.64750427159300 0.87852378038357 0.88874801923729 15.999 > 17 42 O 0.87852378038357 0.11125198076271 0.85249572840700 15.999 > 18 43 O 0.61125198076271 0.64750427159300 0.12147621961643 15.999 > 19 44 O 0.62147621961643 0.88874801923729 0.35249572840700 15.999 > 20 45 O 0.61125198076271 0.35249572840700 0.37852378038357 15.999 > 21 46 O 0.62147621961643 0.11125198076271 0.14750427159300 15.999 > 22 47 O 0.38874801923729 0.85249572840700 0.12147621961643 15.999 > 23 48 O 0.38874801923729 0.14750427159300 0.37852378038357 15.999 > 24 49 La 0.00000000000000 0.25000000000000 0.47111710282979 138.905 > 49 50 La 0.02888289717021 0.00000000000000 0.75000000000000 138.905 > 50 51 La 0.75000000000000 0.02888289717021 0.00000000000000 138.905 > 51 52 La 0.97111710282979 0.50000000000000 0.75000000000000 138.905 > 52 53 La 0.25000000000000 0.47111710282979 0.00000000000000 138.905 > 53 54 La 0.50000000000000 0.25000000000000 0.52888289717021 138.905 > 54 55 La 0.50000000000000 0.25000000000000 0.02888289717021 138.905 > 55 56 La 0.47111710282979 0.50000000000000 0.75000000000000 138.905 > 56 57 La 0.75000000000000 0.47111710282979 0.50000000000000 138.905 > 57 58 La 0.52888289717021 0.00000000000000 0.75000000000000 138.905 > 58 59 La 0.25000000000000 0.02888289717021 0.50000000000000 138.905 > 59 60 La 0.00000000000000 0.25000000000000 0.97111710282979 138.905 > 60 61 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 61 62 La 0.25000000000000 0.25000000000000 0.75000000000000 138.905 > 62 63 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 63 64 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 64 65 La 0.50000000000000 0.75000000000000 0.97111710282979 138.905 > 49 66 La 0.52888289717021 0.50000000000000 0.25000000000000 138.905 > 50 67 La 0.25000000000000 0.52888289717021 0.50000000000000 138.905 > 51 68 La 0.47111710282979 0.00000000000000 0.25000000000000 138.905 > 52 69 La 0.75000000000000 0.97111710282979 0.50000000000000 138.905 > 53 70 La 0.00000000000000 0.75000000000000 0.02888289717021 138.905 > 54 71 La 0.00000000000000 0.75000000000000 0.52888289717021 138.905 > 55 72 La 0.97111710282979 0.00000000000000 0.25000000000000 138.905 > 56 73 La 0.25000000000000 0.97111710282979 0.00000000000000 138.905 > 57 74 La 0.02888289717021 0.50000000000000 0.25000000000000 138.905 > 58 75 La 0.75000000000000 0.52888289717021 0.00000000000000 138.905 > 59 76 La 0.50000000000000 0.75000000000000 0.47111710282979 138.905 > 60 77 La 0.75000000000000 0.25000000000000 0.25000000000000 138.905 > 61 78 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 62 79 La 0.25000000000000 0.75000000000000 0.25000000000000 138.905 > 63 80 La 0.75000000000000 0.75000000000000 0.75000000000000 138.905 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3300916 0.0000000 0.0000000 0.0000000 4.3300916 0.0000000 0.0000000 0.0000000 4.3300916 -------------------------- Born effective charges -------------------------- 1 O -2.5401877 -0.2830950 -0.0445649 -0.2738517 -2.9288686 0.1961234 0.0188226 0.2331190 -2.4939892 2 O -2.5401877 0.2830950 -0.0445649 0.2738517 -2.9288686 -0.1961234 0.0188226 -0.2331190 -2.4939892 3 O -2.5401877 0.2830950 0.0445649 0.2738517 -2.9288686 0.1961234 -0.0188226 0.2331190 -2.4939892 4 O -2.9288686 -0.1961234 -0.2738517 -0.2331190 -2.4939892 -0.0188226 -0.2830950 0.0445649 -2.5401877 5 O -2.4939892 -0.0188226 -0.2331190 0.0445649 -2.5401877 -0.2830950 -0.1961234 -0.2738517 -2.9288686 6 O -2.4939892 0.0188226 0.2331190 -0.0445649 -2.5401877 -0.2830950 0.1961234 -0.2738517 -2.9288686 7 O -2.9288686 -0.1961234 0.2738517 -0.2331190 -2.4939892 0.0188226 0.2830950 -0.0445649 -2.5401877 8 O -2.4939892 -0.0188226 0.2331190 0.0445649 -2.5401877 0.2830950 0.1961234 0.2738517 -2.9288686 9 O -2.9288686 0.1961234 -0.2738517 0.2331190 -2.4939892 0.0188226 -0.2830950 -0.0445649 -2.5401877 10 O -2.4939892 0.0188226 -0.2331190 -0.0445649 -2.5401877 0.2830950 -0.1961234 0.2738517 -2.9288686 11 O -2.9288686 0.1961234 0.2738517 0.2331190 -2.4939892 -0.0188226 0.2830950 0.0445649 -2.5401877 12 O -2.5401877 -0.2830950 0.0445649 -0.2738517 -2.9288686 -0.1961234 -0.0188226 -0.2331190 -2.4939892 13 O -2.5401877 -0.2830950 -0.0445649 -0.2738517 -2.9288686 0.1961234 0.0188226 0.2331190 -2.4939892 14 O -2.5401877 0.2830950 -0.0445649 0.2738517 -2.9288686 -0.1961234 0.0188226 -0.2331190 -2.4939892 15 O -2.5401877 0.2830950 0.0445649 0.2738517 -2.9288686 0.1961234 -0.0188226 0.2331190 -2.4939892 16 O -2.9288686 -0.1961234 -0.2738517 -0.2331190 -2.4939892 -0.0188226 -0.2830950 0.0445649 -2.5401877 17 O -2.5401877 -0.2830950 0.0445649 -0.2738517 -2.9288686 -0.1961234 -0.0188226 -0.2331190 -2.4939892 18 O -2.9288686 0.1961234 0.2738517 0.2331190 -2.4939892 -0.0188226 0.2830950 0.0445649 -2.5401877 19 O -2.4939892 0.0188226 -0.2331190 -0.0445649 -2.5401877 0.2830950 -0.1961234 0.2738517 -2.9288686 20 O -2.9288686 0.1961234 -0.2738517 0.2331190 -2.4939892 0.0188226 -0.2830950 -0.0445649 -2.5401877 21 O -2.4939892 -0.0188226 0.2331190 0.0445649 -2.5401877 0.2830950 0.1961234 0.2738517 -2.9288686 22 O -2.9288686 -0.1961234 0.2738517 -0.2331190 -2.4939892 0.0188226 0.2830950 -0.0445649 -2.5401877 23 O -2.4939892 0.0188226 0.2331190 -0.0445649 -2.5401877 -0.2830950 0.1961234 -0.2738517 -2.9288686 24 O -2.4939892 -0.0188226 -0.2331190 0.0445649 -2.5401877 -0.2830950 -0.1961234 -0.2738517 -2.9288686 25 La 4.1833743 -0.4512420 -0.0000000 -0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 26 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 0.4512420 0.0000000 0.3890775 3.8939329 27 La 3.8939329 0.0000000 0.3890775 0.0000000 3.7783691 0.0000000 0.4512420 0.0000000 4.1833743 28 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 -0.4512420 0.0000000 -0.3890775 3.8939329 29 La 3.8939329 0.0000000 -0.3890775 0.0000000 3.7783691 0.0000000 -0.4512420 0.0000000 4.1833743 30 La 4.1833743 0.4512420 -0.0000000 0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 31 La 4.1833743 -0.4512420 -0.0000000 -0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 32 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 0.4512420 0.0000000 0.3890775 3.8939329 33 La 3.8939329 0.0000000 0.3890775 0.0000000 3.7783691 0.0000000 0.4512420 0.0000000 4.1833743 34 La 3.7783691 0.0000000 -0.0000000 0.0000000 4.1833743 -0.4512420 0.0000000 -0.3890775 3.8939329 35 La 3.8939329 0.0000000 -0.3890775 0.0000000 3.7783691 0.0000000 -0.4512420 0.0000000 4.1833743 36 La 4.1833743 0.4512420 -0.0000000 0.3890775 3.8939329 0.0000000 0.0000000 0.0000000 3.7783691 37 La 4.0704146 -0.5563994 0.6088155 -0.6088155 4.0704146 0.5563994 0.5563994 0.6088155 4.0704146 38 La 4.0704146 0.5563994 -0.6088155 0.6088155 4.0704146 0.5563994 -0.5563994 0.6088155 4.0704146 39 La 4.0704146 0.5563994 0.6088155 0.6088155 4.0704146 -0.5563994 0.5563994 -0.6088155 4.0704146 40 La 4.0704146 -0.5563994 -0.6088155 -0.6088155 4.0704146 -0.5563994 -0.5563994 -0.6088155 4.0704146 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (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 ... [ 6 6 6 ] 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: 0.46, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 18 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 2.265 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 6.946 ( 0.000 0.000 0.000) 0.000 7.262 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 7.717 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 8.213 ( 0.000 0.000 0.000) 0.000 8.213 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.326 ( 0.000 0.000 0.000) 0.000 8.326 ( 0.000 0.000 0.000) 0.000 8.326 ( 0.000 0.000 0.000) 0.000 8.556 ( 0.000 0.000 0.000) 0.000 8.556 ( 0.000 0.000 0.000) 0.000 8.556 ( 0.000 0.000 0.000) 0.000 8.732 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.413 ( 0.000 0.000 0.000) 0.000 9.413 ( 0.000 0.000 0.000) 0.000 9.566 ( 0.000 0.000 0.000) 0.000 9.566 ( 0.000 0.000 0.000) 0.000 9.566 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 10.169 ( 0.000 0.000 0.000) 0.000 10.357 ( 0.000 0.000 0.000) 0.000 10.357 ( 0.000 0.000 0.000) 0.000 10.357 ( 0.000 0.000 0.000) 0.000 10.403 ( 0.000 0.000 0.000) 0.000 10.403 ( 0.000 0.000 0.000) 0.000 10.403 ( 0.000 0.000 0.000) 0.000 10.708 ( 0.000 0.000 0.000) 0.000 10.708 ( 0.000 0.000 0.000) 0.000 10.708 ( 0.000 0.000 0.000) 0.000 10.872 ( 0.000 0.000 0.000) 0.000 10.872 ( 0.000 0.000 0.000) 0.000 10.872 ( 0.000 0.000 0.000) 0.000 13.432 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 14.654 ( 0.000 0.000 0.000) 0.000 14.654 ( 0.000 0.000 0.000) 0.000 14.654 ( 0.000 0.000 0.000) 0.000 14.776 ( 0.000 0.000 0.000) 0.000 14.976 ( 0.000 0.000 0.000) 0.000 14.976 ( 0.000 0.000 0.000) 0.000 15.232 ( 0.000 0.000 0.000) 0.000 15.232 ( 0.000 0.000 0.000) 0.000 15.232 ( 0.000 0.000 0.000) 0.000 15.263 ( 0.000 0.000 0.000) 0.000 15.263 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 20.545 19.875) 28.585 0.658 ( -0.000 20.742 21.382) 29.789 1.080 ( 0.000 35.596 35.568) 50.321 2.226 ( -0.000 -4.316 -4.009) 5.890 2.371 ( -0.000 -5.170 -1.775) 5.466 2.380 ( 0.000 -0.689 -3.082) 3.158 2.428 ( 0.000 1.624 -0.357) 1.663 2.620 ( 0.000 3.221 0.760) 3.310 2.631 ( -0.000 -2.728 0.552) 2.783 2.719 ( 0.000 -2.749 -3.368) 4.347 2.802 ( 0.000 0.571 -0.285) 0.638 2.882 ( -0.000 3.394 4.737) 5.828 2.883 ( -0.000 -2.434 8.438) 8.782 2.910 ( 0.000 12.694 -0.902) 12.726 2.969 ( -0.000 6.785 9.743) 11.872 3.092 ( -0.000 -13.837 -7.974) 15.970 3.138 ( 0.000 -3.501 -13.553) 13.998 3.207 ( -0.000 -6.755 -3.224) 7.485 3.432 ( -0.000 -6.911 -5.031) 8.548 3.586 ( 0.000 -2.526 -2.992) 3.916 3.606 ( 0.000 -2.791 -6.338) 6.925 3.691 ( -0.000 0.359 1.166) 1.220 3.774 ( -0.000 -5.444 -3.568) 6.509 3.820 ( 0.000 -1.636 -1.989) 2.576 3.849 ( -0.000 -1.466 2.612) 2.995 3.872 ( 0.000 -3.058 -3.114) 4.365 3.964 ( -0.000 -3.128 -0.440) 3.159 4.026 ( 0.000 6.189 -3.327) 7.027 4.140 ( 0.000 -2.822 -4.688) 5.472 4.292 ( -0.000 -4.360 5.235) 6.813 4.307 ( -0.000 -9.179 8.295) 12.371 4.314 ( 0.000 9.295 -11.408) 14.716 4.524 ( 0.000 11.003 9.423) 14.487 4.757 ( -0.000 -10.375 -9.534) 14.090 4.956 ( 0.000 -6.857 -10.322) 12.392 5.121 ( -0.000 -7.108 -1.194) 7.207 5.139 ( 0.000 -0.325 -2.814) 2.833 5.311 ( -0.000 -2.560 5.176) 5.775 5.324 ( -0.000 -0.899 5.872) 5.940 5.339 ( 0.000 3.845 -5.452) 6.672 5.386 ( 0.000 9.176 -1.314) 9.270 5.442 ( -0.000 3.968 5.327) 6.643 5.559 ( -0.000 4.409 9.987) 10.917 5.575 ( 0.000 10.058 9.457) 13.806 5.635 ( 0.000 9.345 7.607) 12.050 6.506 ( -0.000 -8.033 -4.879) 9.398 6.514 ( 0.000 -3.871 -7.772) 8.683 6.542 ( -0.000 -4.566 -3.821) 5.953 6.917 ( -0.000 -2.840 -0.419) 2.871 7.001 ( 0.000 5.389 1.072) 5.495 7.265 ( 0.000 0.313 0.090) 0.326 7.289 ( -0.000 -2.603 2.004) 3.285 7.371 ( -0.000 -9.026 -0.569) 9.044 7.380 ( 0.000 0.934 -6.536) 6.602 7.498 ( 0.000 2.150 -6.295) 6.652 7.499 ( -0.000 -5.730 -4.087) 7.038 7.605 ( 0.000 -2.908 -5.558) 6.272 7.634 ( -0.000 -5.735 -3.136) 6.537 7.657 ( 0.000 -0.444 -2.474) 2.514 7.738 ( -0.000 -7.537 -6.893) 10.214 7.760 ( -0.000 3.456 11.374) 11.887 7.810 ( 0.000 5.702 4.972) 7.565 7.874 ( 0.000 3.414 1.433) 3.703 7.898 ( -0.000 -0.393 8.155) 8.165 7.914 ( 0.000 2.299 -2.636) 3.498 8.039 ( 0.000 3.690 2.620) 4.526 8.138 ( 0.000 -2.967 -5.912) 6.615 8.260 ( -0.000 -1.435 2.778) 3.127 8.265 ( 0.000 6.205 -1.104) 6.302 8.321 ( 0.000 5.749 2.312) 6.197 8.321 ( -0.000 3.340 5.280) 6.248 8.347 ( -0.000 -3.489 4.811) 5.943 8.455 ( 0.000 10.416 -1.216) 10.487 8.503 ( -0.000 5.298 11.031) 12.238 8.580 ( -0.000 -2.455 6.494) 6.943 8.611 ( 0.000 7.443 0.508) 7.461 8.757 ( 0.000 1.384 1.308) 1.905 9.051 ( 0.000 1.431 0.091) 1.434 9.080 ( 0.000 -3.422 -4.232) 5.442 9.084 ( -0.000 1.304 3.186) 3.442 9.091 ( -0.000 -2.837 -1.432) 3.178 9.131 ( -0.000 -1.993 -1.072) 2.263 9.140 ( 0.000 -1.989 -3.830) 4.315 9.192 ( -0.000 -1.534 0.835) 1.747 9.192 ( 0.000 2.858 0.450) 2.894 9.365 ( 0.000 -4.039 -4.948) 6.388 9.428 ( -0.000 -0.237 1.426) 1.445 9.503 ( 0.000 -1.048 -1.556) 1.876 9.558 ( 0.000 0.065 -2.089) 2.090 9.560 ( -0.000 -0.452 1.082) 1.172 9.646 ( -0.000 1.502 1.826) 2.364 10.028 ( 0.000 -7.242 -7.270) 10.262 10.308 ( 0.000 -1.857 -2.431) 3.059 10.359 ( -0.000 -1.058 0.965) 1.432 10.392 ( 0.000 1.873 0.709) 2.002 10.402 ( 0.000 1.309 0.558) 1.423 10.442 ( -0.000 1.629 3.251) 3.636 10.447 ( 0.000 2.690 1.653) 3.157 10.670 ( -0.000 -3.327 -0.576) 3.376 10.671 ( 0.000 -0.717 -3.004) 3.088 10.707 ( 0.000 0.347 -0.079) 0.356 10.831 ( 0.000 -1.816 -2.072) 2.755 10.874 ( -0.000 -2.314 1.807) 2.936 10.876 ( 0.000 1.658 -2.235) 2.783 13.506 ( 0.000 4.681 4.651) 6.598 14.092 ( 0.000 -0.230 -3.391) 3.399 14.133 ( -0.000 -1.362 4.245) 4.458 14.181 ( 0.000 4.462 4.160) 6.100 14.290 ( 0.000 1.504 -1.010) 1.812 14.615 ( 0.000 -2.080 -2.372) 3.155 14.678 ( -0.000 0.947 1.925) 2.145 14.786 ( 0.000 0.188 0.069) 0.200 14.963 ( 0.000 -0.177 -0.758) 0.779 15.013 ( -0.000 1.795 2.307) 2.923 15.147 ( -0.000 -3.693 -3.459) 5.060 15.192 ( 0.000 0.190 -3.341) 3.346 15.205 ( -0.000 -4.226 1.148) 4.380 15.279 ( 0.000 1.509 -1.603) 2.201 15.345 ( -0.000 3.328 3.985) 5.192 15.926 ( -0.000 -2.047 -1.774) 2.709 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 0.000 21.090 20.432) 29.364 1.221 ( -0.000 16.719 16.974) 23.825 2.000 ( -0.000 -10.682 -9.638) 14.387 2.012 ( 0.000 21.059 20.951) 29.706 2.275 ( -0.000 -3.563 -1.492) 3.863 2.337 ( 0.000 -2.570 -2.772) 3.780 2.465 ( -0.000 -3.306 -1.948) 3.837 2.480 ( 0.000 1.594 -2.283) 2.784 2.611 ( 0.000 0.830 -1.407) 1.634 2.717 ( -0.000 -3.857 2.732) 4.727 2.721 ( 0.000 -7.212 -10.042) 12.363 2.762 ( 0.000 1.112 -2.885) 3.092 2.975 ( -0.000 -0.973 1.697) 1.957 2.995 ( 0.000 6.001 -2.358) 6.447 2.995 ( 0.000 1.177 -2.522) 2.783 3.068 ( -0.000 -3.914 10.622) 11.320 3.177 ( -0.000 -9.331 -5.818) 10.996 3.208 ( -0.000 5.209 9.820) 11.116 3.259 ( 0.000 12.782 3.102) 13.154 3.441 ( -0.000 -3.423 -1.038) 3.577 3.518 ( 0.000 -0.424 -4.751) 4.770 3.647 ( 0.000 -1.175 -6.469) 6.575 3.710 ( 0.000 1.603 -2.692) 3.134 3.747 ( -0.000 -5.614 -0.113) 5.615 3.785 ( -0.000 -13.378 4.631) 14.157 3.801 ( -0.000 -4.603 -2.413) 5.197 3.882 ( 0.000 2.718 -8.840) 9.248 4.022 ( 0.000 0.134 -10.670) 10.671 4.150 ( 0.000 10.620 -10.001) 14.588 4.183 ( -0.000 -17.963 3.319) 18.267 4.280 ( -0.000 -6.318 5.929) 8.664 4.364 ( 0.000 8.023 4.732) 9.315 4.375 ( -0.000 -9.487 -7.565) 12.133 4.780 ( 0.000 9.402 3.972) 10.206 4.796 ( 0.000 -0.394 -8.916) 8.924 5.025 ( -0.000 -9.361 4.606) 10.432 5.107 ( -0.000 -1.530 0.316) 1.562 5.236 ( 0.000 -1.939 -7.537) 7.783 5.427 ( -0.000 3.017 6.738) 7.383 5.484 ( -0.000 6.227 7.288) 9.586 5.538 ( 0.000 12.862 -0.388) 12.867 5.564 ( -0.000 1.177 5.807) 5.925 5.766 ( -0.000 4.718 8.577) 9.789 5.832 ( 0.000 5.129 4.204) 6.632 5.844 ( -0.000 7.626 8.032) 11.076 6.249 ( -0.000 -12.946 -7.348) 14.886 6.288 ( 0.000 -5.102 -12.438) 13.444 6.362 ( -0.000 -8.476 -6.852) 10.899 6.885 ( 0.000 0.220 0.067) 0.230 7.089 ( 0.000 6.940 -3.469) 7.758 7.123 ( -0.000 -12.987 0.331) 12.991 7.238 ( 0.000 -0.599 -4.876) 4.913 7.346 ( -0.000 0.129 0.401) 0.421 7.407 ( -0.000 -1.713 2.588) 3.104 7.429 ( 0.000 1.760 -0.326) 1.790 7.469 ( -0.000 2.902 3.387) 4.460 7.490 ( 0.000 0.723 -6.729) 6.768 7.496 ( -0.000 -3.111 -2.182) 3.800 7.572 ( -0.000 -5.133 -2.302) 5.626 7.659 ( -0.000 -0.722 2.826) 2.917 7.826 ( 0.000 0.362 -7.993) 8.001 7.906 ( -0.000 -4.105 -0.006) 4.105 7.975 ( -0.000 2.940 4.074) 5.024 8.015 ( -0.000 4.845 11.425) 12.410 8.036 ( -0.000 -1.052 12.578) 12.622 8.049 ( -0.000 0.687 1.730) 1.861 8.145 ( 0.000 10.006 -1.098) 10.066 8.292 ( 0.000 2.475 -2.013) 3.190 8.296 ( 0.000 1.520 -2.851) 3.231 8.347 ( -0.000 -0.782 0.444) 0.900 8.422 ( 0.000 3.301 -1.591) 3.664 8.450 ( 0.000 4.303 3.429) 5.502 8.554 ( -0.000 2.239 2.466) 3.331 8.681 ( -0.000 2.178 6.750) 7.093 8.703 ( 0.000 -0.540 -1.895) 1.971 8.744 ( -0.000 4.524 5.509) 7.128 8.809 ( 0.000 3.696 0.954) 3.817 8.863 ( -0.000 -4.482 -4.042) 6.035 9.017 ( 0.000 -2.419 -5.206) 5.741 9.018 ( -0.000 -5.457 1.581) 5.681 9.065 ( -0.000 -0.993 0.220) 1.017 9.126 ( 0.000 -0.136 -2.568) 2.572 9.157 ( -0.000 0.863 4.640) 4.720 9.160 ( 0.000 -1.873 -5.995) 6.281 9.231 ( -0.000 -1.665 2.251) 2.799 9.308 ( 0.000 5.578 2.071) 5.950 9.436 ( 0.000 -3.046 -4.103) 5.110 9.436 ( -0.000 -3.129 2.962) 4.308 9.488 ( 0.000 -0.496 -5.750) 5.771 9.550 ( 0.000 -0.942 -3.260) 3.393 9.704 ( -0.000 0.852 2.956) 3.076 9.828 ( 0.000 -4.964 -5.063) 7.090 10.269 ( 0.000 0.728 -0.790) 1.074 10.344 ( -0.000 -3.098 1.032) 3.266 10.428 ( 0.000 2.683 -0.568) 2.743 10.429 ( -0.000 0.686 0.943) 1.166 10.496 ( 0.000 2.680 -0.284) 2.695 10.527 ( -0.000 0.797 4.468) 4.538 10.620 ( -0.000 -3.286 0.999) 3.435 10.632 ( 0.000 1.116 -2.175) 2.445 10.727 ( 0.000 1.744 0.614) 1.849 10.766 ( -0.000 -2.281 -1.537) 2.751 10.838 ( 0.000 0.765 -5.113) 5.170 10.843 ( -0.000 -4.382 0.974) 4.489 13.679 ( 0.000 6.717 6.196) 9.138 13.999 ( 0.000 -4.043 -4.226) 5.848 14.196 ( -0.000 -2.165 7.679) 7.978 14.313 ( 0.000 5.296 -4.298) 6.820 14.329 ( 0.000 5.695 4.325) 7.151 14.538 ( 0.000 -2.811 -2.920) 4.053 14.724 ( -0.000 -0.736 3.702) 3.774 14.770 ( 0.000 0.257 -1.860) 1.877 14.966 ( 0.000 0.842 0.251) 0.878 15.046 ( 0.000 -2.665 -3.188) 4.155 15.074 ( -0.000 1.255 2.465) 2.767 15.152 ( 0.000 0.898 -3.249) 3.371 15.167 ( -0.000 -5.181 4.162) 6.646 15.249 ( 0.000 1.346 -4.988) 5.167 15.477 ( 0.000 5.717 4.970) 7.575 15.827 ( -0.000 -5.491 -4.111) 6.859 ======================= Grid point 3 (4/18) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.000 -13.046 -12.877) 18.331 1.658 ( 0.000 13.046 12.877) 18.331 1.798 ( -0.000 -19.773 -19.213) 27.570 1.798 ( 0.000 19.773 19.213) 27.570 2.240 ( 0.000 0.745 -1.557) 1.726 2.240 ( -0.000 -0.745 1.557) 1.726 2.569 ( 0.000 -0.374 -3.257) 3.278 2.569 ( -0.000 0.374 3.257) 3.278 2.626 ( -0.000 -7.825 0.865) 7.873 2.626 ( 0.000 7.825 -0.865) 7.873 2.776 ( 0.000 0.794 -3.401) 3.493 2.776 ( -0.000 -0.794 3.401) 3.493 2.978 ( 0.000 -0.586 -3.215) 3.268 2.978 ( -0.000 0.586 3.215) 3.268 2.996 ( 0.000 2.378 -2.649) 3.560 2.996 ( -0.000 -2.378 2.649) 3.560 3.364 ( 0.000 -8.311 -10.430) 13.336 3.364 ( -0.000 8.311 10.430) 13.336 3.415 ( 0.000 2.414 -2.607) 3.553 3.415 ( -0.000 -2.414 2.607) 3.553 3.476 ( 0.000 -5.843 -8.535) 10.343 3.476 ( -0.000 5.843 8.535) 10.343 3.607 ( -0.000 -6.923 -1.991) 7.204 3.607 ( 0.000 6.923 1.991) 7.204 3.714 ( 0.000 9.119 -8.255) 12.300 3.714 ( -0.000 -9.119 8.255) 12.300 3.841 ( -0.000 -4.996 3.149) 5.905 3.841 ( 0.000 4.996 -3.149) 5.905 4.134 ( 0.000 12.810 -13.613) 18.693 4.134 ( -0.000 -12.810 13.613) 18.693 4.275 ( 0.000 5.208 -6.341) 8.206 4.275 ( -0.000 -5.208 6.341) 8.206 4.614 ( 0.000 -5.859 -10.233) 11.791 4.614 ( -0.000 5.859 10.233) 11.791 4.938 ( -0.000 -9.900 1.498) 10.012 4.938 ( 0.000 9.900 -1.498) 10.012 5.119 ( 0.000 0.275 -4.332) 4.340 5.119 ( -0.000 -0.275 4.332) 4.340 5.546 ( -0.000 -2.170 -1.986) 2.942 5.546 ( 0.000 2.170 1.986) 2.942 5.672 ( 0.000 3.748 -4.359) 5.749 5.672 ( -0.000 -3.748 4.359) 5.749 5.946 ( 0.000 -1.799 -6.760) 6.996 5.946 ( -0.000 1.799 6.760) 6.996 5.974 ( -0.000 -10.646 -4.064) 11.395 5.974 ( 0.000 10.646 4.064) 11.395 6.144 ( -0.000 -7.026 -1.898) 7.278 6.144 ( 0.000 7.026 1.898) 7.278 6.948 ( -0.000 -5.905 -2.377) 6.365 6.948 ( 0.000 5.905 2.377) 6.365 7.158 ( 0.000 -2.093 -2.411) 3.193 7.158 ( -0.000 2.093 2.411) 3.193 7.373 ( 0.000 -0.102 -3.083) 3.085 7.373 ( -0.000 0.102 3.083) 3.085 7.445 ( 0.000 4.602 -4.671) 6.557 7.445 ( -0.000 -4.602 4.671) 6.557 7.475 ( 0.000 -1.477 -4.708) 4.935 7.475 ( -0.000 1.477 4.708) 4.935 7.688 ( -0.000 -3.813 -3.206) 4.982 7.688 ( 0.000 3.813 3.206) 4.982 7.742 ( -0.000 -6.173 1.971) 6.480 7.742 ( 0.000 6.173 -1.971) 6.480 8.064 ( -0.000 -3.712 -0.033) 3.712 8.064 ( 0.000 3.712 0.033) 3.712 8.201 ( 0.000 -1.226 -4.847) 5.000 8.201 ( -0.000 1.226 4.847) 5.000 8.264 ( -0.000 -8.645 0.257) 8.649 8.264 ( 0.000 8.645 -0.257) 8.649 8.312 ( 0.000 2.785 -5.892) 6.517 8.312 ( -0.000 -2.785 5.892) 6.517 8.420 ( -0.000 -9.667 -1.667) 9.810 8.420 ( 0.000 9.667 1.667) 9.810 8.563 ( -0.000 -4.515 1.126) 4.653 8.563 ( 0.000 4.515 -1.126) 4.653 8.805 ( 0.000 -2.037 -2.116) 2.937 8.805 ( -0.000 2.037 2.116) 2.937 8.908 ( -0.000 -6.411 1.776) 6.653 8.908 ( 0.000 6.411 -1.776) 6.653 8.938 ( -0.000 -1.267 -0.477) 1.354 8.938 ( 0.000 1.267 0.477) 1.354 9.020 ( -0.000 -3.486 -0.055) 3.486 9.020 ( 0.000 3.486 0.055) 3.486 9.235 ( -0.000 -0.929 -0.723) 1.177 9.235 ( 0.000 0.929 0.723) 1.177 9.265 ( 0.000 -4.952 -5.985) 7.768 9.265 ( -0.000 4.952 5.985) 7.768 9.414 ( -0.000 -5.848 1.268) 5.984 9.414 ( 0.000 5.848 -1.268) 5.984 9.453 ( 0.000 -1.311 -1.982) 2.376 9.453 ( -0.000 1.311 1.982) 2.376 9.749 ( 0.000 -0.352 -2.350) 2.377 9.749 ( -0.000 0.352 2.350) 2.377 10.301 ( -0.000 -3.291 -0.063) 3.291 10.301 ( 0.000 3.291 0.063) 3.291 10.443 ( 0.000 0.967 -1.090) 1.457 10.443 ( -0.000 -0.967 1.090) 1.457 10.536 ( -0.000 -4.205 1.331) 4.411 10.536 ( 0.000 4.205 -1.331) 4.411 10.625 ( 0.000 0.684 -1.686) 1.820 10.625 ( -0.000 -0.684 1.686) 1.820 10.749 ( 0.000 0.801 -1.936) 2.095 10.749 ( -0.000 -0.801 1.936) 2.095 10.795 ( -0.000 -3.511 1.837) 3.962 10.795 ( 0.000 3.511 -1.837) 3.962 13.858 ( -0.000 -6.015 -4.857) 7.731 13.858 ( 0.000 6.015 4.857) 7.731 14.281 ( 0.000 3.660 -8.732) 9.468 14.281 ( -0.000 -3.660 8.732) 9.468 14.450 ( -0.000 -4.101 -2.354) 4.729 14.450 ( 0.000 4.101 2.354) 4.729 14.754 ( 0.000 2.216 -3.228) 3.916 14.754 ( -0.000 -2.216 3.228) 3.916 14.987 ( 0.000 -0.980 -1.161) 1.520 14.987 ( -0.000 0.980 1.161) 1.520 15.118 ( 0.000 0.570 -2.952) 3.007 15.118 ( -0.000 -0.570 2.952) 3.007 15.189 ( 0.000 2.456 -6.087) 6.564 15.189 ( -0.000 -2.456 6.087) 6.564 15.655 ( -0.000 -7.424 -5.359) 9.156 15.655 ( 0.000 7.424 5.359) 9.156 ======================= Grid point 8 (5/18) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 12.554 12.039 20.229) 26.679 1.065 ( 11.865 12.243 20.885) 26.960 1.819 ( 14.755 14.747 38.170) 43.499 2.128 ( -6.171 -5.124 -3.910) 8.924 2.219 ( -5.826 -5.875 -5.337) 9.847 2.304 ( -6.147 -6.346 -0.291) 8.840 2.496 ( 2.985 1.926 -2.833) 4.544 2.575 ( -3.839 -1.985 -7.908) 9.012 2.597 ( -1.806 -6.326 -7.025) 9.624 2.654 ( -4.137 -0.041 -1.278) 4.330 2.774 ( 2.515 0.208 -4.590) 5.238 2.830 ( -2.257 -3.303 -4.473) 6.001 2.936 ( 6.275 7.200 -2.028) 9.763 2.984 ( 0.754 1.969 -3.790) 4.337 3.015 ( 3.116 0.682 5.125) 6.037 3.075 ( -3.244 3.321 -1.320) 4.826 3.110 ( 1.795 -0.052 11.567) 11.706 3.199 ( 3.181 0.527 14.951) 15.295 3.330 ( 0.929 2.832 -11.675) 12.049 3.512 ( -2.006 -0.632 -6.589) 6.917 3.526 ( 2.195 -2.100 -4.625) 5.533 3.639 ( -2.263 -3.095 -5.599) 6.786 3.700 ( 0.379 1.838 -8.835) 9.032 3.759 ( -5.639 -3.547 -2.428) 7.090 3.782 ( 0.541 5.491 -5.094) 7.510 3.843 ( 3.527 0.292 -7.224) 8.044 3.918 ( -3.482 -5.019 0.500) 6.129 4.026 ( 1.662 0.619 1.729) 2.477 4.094 ( 7.075 0.017 -4.213) 8.234 4.238 ( -1.182 2.867 -1.624) 3.501 4.296 ( -8.621 -4.609 9.349) 13.527 4.508 ( -15.373 5.291 0.976) 16.287 4.532 ( 6.129 -17.165 1.641) 18.300 4.603 ( -5.830 -1.172 -6.157) 8.560 4.757 ( 0.268 -8.505 -4.836) 9.788 4.935 ( -11.747 -6.205 0.793) 13.308 5.187 ( 4.363 7.565 -4.053) 9.628 5.295 ( 6.056 2.910 -1.812) 6.959 5.380 ( 0.565 2.813 0.739) 2.963 5.445 ( 3.952 3.677 5.676) 7.833 5.490 ( 1.677 -0.733 6.491) 6.744 5.587 ( 5.713 -0.754 7.981) 9.844 5.648 ( -0.782 6.759 8.063) 10.550 5.766 ( 5.667 4.674 5.846) 9.388 5.821 ( 4.108 4.356 9.844) 11.521 6.307 ( -3.439 -2.495 -15.046) 15.634 6.387 ( -3.917 -6.812 -8.311) 11.437 6.411 ( -6.070 -4.149 -6.354) 9.718 6.922 ( 2.449 3.843 -4.092) 6.125 6.997 ( 5.619 2.657 -3.136) 6.961 7.223 ( -5.541 -1.718 0.806) 5.857 7.282 ( 2.422 0.051 -5.757) 6.246 7.322 ( -2.042 -0.262 -2.568) 3.292 7.364 ( 2.438 -0.022 0.864) 2.586 7.437 ( -0.113 2.384 0.497) 2.437 7.482 ( 2.658 -0.275 -7.070) 7.558 7.517 ( -0.339 -0.367 -10.510) 10.521 7.547 ( 1.392 -0.341 -3.043) 3.364 7.639 ( -0.791 0.070 0.120) 0.803 7.677 ( 1.818 1.421 -0.010) 2.307 7.782 ( -3.533 2.565 5.485) 7.010 7.847 ( -0.435 -4.360 -0.043) 4.382 7.907 ( 3.095 2.016 0.147) 3.697 7.984 ( -1.485 6.143 0.953) 6.392 7.997 ( 5.717 7.115 5.817) 10.823 8.126 ( 4.309 -0.485 5.080) 6.679 8.161 ( -1.669 -1.797 -1.230) 2.744 8.183 ( 2.046 3.514 -2.901) 4.995 8.303 ( 2.354 -3.047 2.402) 4.538 8.361 ( 0.935 1.919 3.988) 4.524 8.409 ( 2.886 -0.536 -0.000) 2.935 8.454 ( 2.036 5.092 6.214) 8.288 8.515 ( 4.752 1.138 1.371) 5.075 8.612 ( -5.302 -0.629 9.660) 11.037 8.692 ( 4.176 4.485 6.474) 8.915 8.721 ( 1.415 0.343 5.629) 5.814 8.782 ( -1.347 -2.217 4.697) 5.366 8.922 ( -5.486 -5.770 -8.992) 12.010 9.013 ( -2.700 -0.104 -5.754) 6.357 9.049 ( -0.254 -0.536 -0.683) 0.905 9.071 ( -0.681 -0.678 -3.508) 3.638 9.132 ( 1.435 0.120 0.027) 1.440 9.151 ( -0.953 -2.281 0.809) 2.601 9.194 ( -2.619 2.438 3.515) 5.015 9.238 ( 0.493 -2.248 3.567) 4.245 9.309 ( 1.125 -0.406 -2.392) 2.675 9.381 ( -3.626 -1.337 -1.784) 4.257 9.464 ( -1.795 -1.839 -2.346) 3.479 9.544 ( 2.291 -0.538 -2.104) 3.157 9.554 ( -0.194 0.296 -1.922) 1.954 9.685 ( -1.262 -0.330 3.490) 3.726 9.859 ( -7.268 -7.255 -5.212) 11.516 10.296 ( 3.015 -0.189 -3.857) 4.899 10.315 ( -1.389 2.655 -1.799) 3.495 10.399 ( -1.990 -2.206 2.992) 4.216 10.450 ( -0.047 -0.993 1.841) 2.092 10.482 ( 2.527 1.793 1.599) 3.486 10.511 ( 0.632 1.833 4.377) 4.787 10.619 ( 0.234 0.804 -3.325) 3.429 10.661 ( -1.292 -1.033 0.285) 1.678 10.709 ( 0.964 0.170 0.739) 1.227 10.795 ( -0.230 0.046 -3.284) 3.292 10.820 ( -0.175 -0.496 -3.869) 3.904 10.879 ( -2.654 -2.572 0.984) 3.825 13.629 ( 3.595 3.414 7.743) 9.194 14.073 ( 1.466 -1.707 -3.126) 3.851 14.137 ( -4.030 4.467 -2.007) 6.342 14.232 ( 1.012 -3.018 7.140) 7.817 14.348 ( 5.838 4.104 1.505) 7.293 14.610 ( -0.847 -2.895 -0.308) 3.032 14.668 ( -3.147 0.109 2.801) 4.214 14.790 ( 1.035 0.661 -0.967) 1.563 14.957 ( 2.616 2.225 -3.674) 5.029 15.055 ( -0.594 0.015 3.871) 3.916 15.068 ( -0.071 -0.336 -6.186) 6.195 15.138 ( -0.690 -0.500 -2.070) 2.239 15.193 ( -3.113 -1.403 1.010) 3.561 15.300 ( 2.303 -0.601 0.586) 2.451 15.413 ( -0.871 -0.646 6.825) 6.911 15.860 ( -3.413 -2.811 -4.053) 5.999 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 5.222 12.192 16.228) 20.958 1.543 ( 4.516 13.524 18.855) 23.639 1.895 ( 1.452 -14.432 -5.539) 15.527 2.059 ( -4.640 -16.517 -10.104) 19.911 2.121 ( -10.575 1.241 0.068) 10.648 2.251 ( -4.816 -6.400 -4.267) 9.075 2.309 ( -15.798 -0.882 -2.887) 16.084 2.414 ( -14.146 -4.769 -6.866) 16.432 2.644 ( 5.993 7.340 4.256) 10.388 2.728 ( 6.490 4.573 1.695) 8.118 2.794 ( 6.871 8.879 5.793) 12.633 2.825 ( 5.279 4.349 3.528) 7.697 2.950 ( 5.301 2.770 -0.730) 6.026 3.026 ( 1.991 -1.634 -0.299) 2.593 3.075 ( 11.196 2.206 1.761) 11.546 3.132 ( 9.798 -1.067 -6.243) 11.667 3.279 ( -0.165 6.935 8.819) 11.220 3.295 ( 0.335 6.284 5.128) 8.118 3.377 ( -0.991 2.122 -1.239) 2.649 3.438 ( 2.253 -1.952 2.901) 4.160 3.491 ( 1.058 -0.039 4.038) 4.174 3.533 ( 0.161 -2.962 -3.363) 4.484 3.603 ( 0.181 5.411 -11.502) 12.712 3.647 ( -5.928 -8.023 -1.311) 10.061 3.740 ( 2.765 7.173 -9.917) 12.548 3.796 ( 3.487 3.993 -7.598) 9.264 3.856 ( -0.545 -8.468 0.830) 8.526 3.890 ( 5.246 -10.004 -6.912) 13.243 3.978 ( 5.517 5.478 -13.775) 15.817 4.249 ( 2.473 -7.700 1.599) 8.244 4.314 ( -6.588 -6.377 13.143) 16.025 4.399 ( -12.125 4.310 -8.232) 15.276 4.480 ( -3.650 -4.064 11.147) 12.414 4.569 ( -6.045 -5.168 4.912) 9.347 4.721 ( -9.565 -1.388 -0.418) 9.674 4.868 ( -16.276 -7.975 4.463) 18.666 5.221 ( 9.582 2.877 -4.826) 11.108 5.277 ( 10.381 1.111 0.360) 10.447 5.498 ( -1.749 5.219 -1.215) 5.636 5.567 ( 4.206 5.828 1.875) 7.427 5.590 ( 1.586 1.343 8.178) 8.438 5.698 ( 2.446 -0.254 7.026) 7.444 5.849 ( -5.096 2.143 3.499) 6.542 5.873 ( 3.443 8.088 2.166) 9.053 5.992 ( 1.743 -1.192 -0.251) 2.127 6.053 ( -0.860 1.865 -7.198) 7.485 6.132 ( -1.607 -7.711 -8.836) 11.837 6.234 ( -2.440 -5.975 -5.836) 8.701 6.918 ( 5.894 4.381 -2.022) 7.617 7.036 ( 4.282 4.165 -4.246) 7.329 7.129 ( -0.359 -3.759 -0.412) 3.798 7.201 ( 3.930 -0.259 -4.793) 6.204 7.315 ( -3.927 5.933 -6.069) 9.352 7.358 ( -0.603 1.981 -8.568) 8.814 7.384 ( 3.632 2.585 -0.491) 4.485 7.451 ( 0.882 1.516 0.598) 1.853 7.502 ( 3.248 0.810 -0.522) 3.388 7.563 ( 4.935 0.472 -1.171) 5.094 7.642 ( 5.937 5.354 3.489) 8.723 7.717 ( 5.002 -1.290 2.186) 5.609 7.779 ( 4.620 -1.904 0.319) 5.007 7.885 ( 2.833 -2.541 -5.511) 6.698 7.939 ( -4.938 11.639 -2.792) 12.947 8.054 ( 0.337 1.470 -3.808) 4.096 8.113 ( 1.596 0.740 -5.459) 5.735 8.147 ( -2.604 10.989 0.779) 11.320 8.208 ( 0.742 4.076 6.452) 7.667 8.270 ( 0.624 0.369 3.348) 3.426 8.307 ( -0.010 -3.902 6.659) 7.718 8.365 ( 4.629 -1.644 1.659) 5.185 8.404 ( 1.200 -0.925 -0.875) 1.750 8.516 ( -1.578 -4.861 0.810) 5.174 8.572 ( -1.182 -1.719 -1.751) 2.724 8.642 ( -1.703 -6.456 2.887) 7.275 8.739 ( -5.732 3.421 3.225) 7.413 8.788 ( -1.101 0.041 2.049) 2.326 8.826 ( 0.504 0.045 1.518) 1.600 8.859 ( -2.515 0.497 2.343) 3.473 8.905 ( -0.421 0.358 -4.866) 4.897 9.021 ( -2.952 -4.226 -0.769) 5.212 9.071 ( 0.248 -1.293 3.142) 3.407 9.089 ( 0.722 -5.086 1.799) 5.443 9.165 ( 0.434 4.497 2.403) 5.117 9.240 ( -0.823 -2.649 2.148) 3.508 9.257 ( -0.409 -0.511 -0.150) 0.672 9.307 ( -1.200 2.466 -1.466) 3.110 9.337 ( -1.612 -1.153 -1.325) 2.385 9.408 ( -2.375 -1.073 -1.423) 2.970 9.476 ( -1.612 -2.914 -2.879) 4.402 9.512 ( 2.099 -3.206 2.392) 4.517 9.709 ( -5.652 -2.302 1.846) 6.376 9.743 ( -5.024 -3.585 0.978) 6.249 10.264 ( 1.797 2.696 -2.745) 4.246 10.322 ( -0.286 0.861 -1.313) 1.596 10.415 ( -2.400 -1.157 2.721) 3.808 10.440 ( -1.932 -2.012 0.331) 2.809 10.524 ( 3.029 1.780 0.332) 3.529 10.584 ( -0.216 0.305 1.364) 1.414 10.618 ( 0.923 1.100 0.809) 1.649 10.645 ( 0.558 -2.132 1.087) 2.457 10.735 ( 0.629 1.743 0.092) 1.855 10.753 ( -0.180 1.049 -4.406) 4.533 10.765 ( 0.627 -0.336 0.183) 0.734 10.836 ( -2.082 -3.619 0.098) 4.176 13.805 ( 3.344 4.571 7.206) 9.165 13.971 ( 3.262 -5.151 -3.669) 7.115 14.155 ( -5.837 5.585 -6.111) 10.129 14.299 ( -2.286 -3.028 7.126) 8.073 14.440 ( 5.406 4.432 1.366) 7.123 14.547 ( 4.060 -3.149 -0.661) 5.180 14.708 ( -2.196 2.382 -2.069) 3.844 14.787 ( -0.233 -2.166 2.762) 3.518 14.946 ( 1.049 3.936 -3.509) 5.376 14.977 ( 0.477 1.461 -5.840) 6.038 15.110 ( 0.661 1.861 -0.932) 2.184 15.119 ( -0.674 -1.616 2.810) 3.311 15.176 ( -1.289 -0.643 -1.411) 2.017 15.298 ( 3.642 -5.992 6.667) 9.676 15.531 ( -4.505 3.479 6.168) 8.393 15.726 ( -4.969 -6.778 -3.849) 9.244 ======================= Grid point 10 (7/18) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 4.985 -16.407 -12.065) 20.967 1.552 ( 4.358 -19.568 -14.036) 24.473 1.880 ( 1.696 6.164 14.022) 15.410 2.032 ( -5.782 9.372 12.551) 16.697 2.155 ( -7.255 1.354 3.040) 7.982 2.242 ( -5.512 3.497 5.638) 8.625 2.328 ( -19.419 2.306 2.160) 19.674 2.408 ( -12.959 7.928 5.428) 16.133 2.632 ( 6.866 -4.326 -7.524) 11.066 2.736 ( 9.604 -6.670 -11.081) 16.110 2.769 ( 4.814 -1.111 -1.360) 5.124 2.856 ( 1.674 -1.128 -3.793) 4.296 2.955 ( 6.663 0.879 -0.774) 6.766 3.036 ( 6.013 0.314 -4.885) 7.753 3.089 ( 6.100 2.265 2.429) 6.945 3.138 ( 9.436 -3.783 -0.453) 10.176 3.195 ( 5.164 -5.474 -7.301) 10.486 3.295 ( 1.629 -2.752 -4.976) 5.915 3.370 ( 0.063 -1.302 -3.453) 3.691 3.491 ( -0.453 -5.517 -0.046) 5.535 3.508 ( -1.281 2.718 1.829) 3.518 3.540 ( -1.251 4.360 2.177) 5.031 3.595 ( -2.856 5.207 -2.790) 6.562 3.623 ( -2.116 0.385 5.223) 5.649 3.707 ( 5.657 9.258 -2.584) 11.153 3.796 ( 1.951 10.355 -5.103) 11.708 3.874 ( -1.049 -4.104 7.530) 8.640 3.949 ( 6.004 12.049 5.535) 14.555 3.965 ( 5.196 14.573 0.626) 15.484 4.240 ( -1.499 -3.273 5.726) 6.764 4.259 ( -6.342 -5.858 -3.510) 9.320 4.421 ( -0.095 -10.366 7.087) 12.558 4.461 ( -8.454 -2.446 5.996) 10.649 4.612 ( -13.059 -1.539 -4.982) 14.061 4.742 ( -8.115 1.003 10.549) 13.347 4.840 ( -15.018 -6.531 4.514) 16.988 5.189 ( 12.694 4.206 -5.238) 14.362 5.326 ( 10.257 0.263 3.842) 10.957 5.432 ( -2.536 -0.293 -9.282) 9.627 5.598 ( 1.977 -1.383 -5.646) 6.140 5.622 ( 2.516 -7.925 1.245) 8.408 5.724 ( 0.592 -6.978 2.008) 7.286 5.789 ( -1.382 -2.940 -7.867) 8.512 5.895 ( 0.398 -1.800 -5.330) 5.639 5.999 ( 4.132 -4.380 -1.783) 6.280 6.017 ( -1.081 12.757 2.542) 13.052 6.169 ( -4.258 8.387 5.605) 10.949 6.223 ( -1.306 5.345 6.264) 8.338 6.940 ( 4.780 0.174 -4.569) 6.614 6.996 ( 5.396 6.608 -2.855) 8.996 7.152 ( 0.583 -1.755 2.281) 2.937 7.208 ( 1.230 6.186 2.698) 6.860 7.289 ( 0.472 5.758 -8.064) 9.920 7.354 ( -2.370 7.172 -2.028) 7.821 7.422 ( 2.827 2.035 0.159) 3.487 7.429 ( 1.189 1.039 -4.655) 4.916 7.507 ( 0.323 0.108 3.014) 3.033 7.590 ( 6.769 -1.682 -4.398) 8.246 7.621 ( 6.795 -0.064 -3.565) 7.674 7.701 ( 7.421 -2.523 -1.888) 8.063 7.787 ( -0.345 0.551 4.133) 4.183 7.904 ( 3.995 3.660 3.351) 6.371 7.949 ( -5.029 0.097 -11.319) 12.386 7.997 ( 3.102 2.878 -5.316) 6.794 8.060 ( 3.123 4.718 -2.661) 6.253 8.160 ( -0.256 2.041 -7.322) 7.605 8.204 ( 2.103 -4.571 -4.163) 6.531 8.271 ( -1.380 -6.519 0.125) 6.664 8.336 ( -3.103 -3.537 4.420) 6.455 8.407 ( 6.236 1.754 2.916) 7.104 8.454 ( -3.049 -3.768 1.661) 5.123 8.513 ( -4.147 1.399 -2.405) 4.994 8.585 ( -0.980 -3.861 9.838) 10.614 8.605 ( 1.610 2.328 6.494) 7.084 8.689 ( -5.929 -2.807 -4.753) 8.101 8.811 ( 0.764 -1.598 -1.235) 2.160 8.835 ( -3.753 -2.407 -0.394) 4.476 8.872 ( -1.846 -3.937 0.175) 4.352 8.918 ( -0.993 3.940 -0.667) 4.118 8.990 ( 0.578 2.902 2.051) 3.600 9.052 ( 0.896 -4.462 2.195) 5.053 9.098 ( 0.297 -0.765 4.802) 4.872 9.180 ( -1.323 -0.745 -2.581) 2.995 9.214 ( -1.090 -2.576 0.688) 2.880 9.237 ( 2.296 -2.126 -0.221) 3.137 9.329 ( -1.228 4.438 0.203) 4.609 9.347 ( -2.430 1.059 -1.351) 2.975 9.419 ( -0.680 -1.105 0.224) 1.317 9.460 ( -3.292 2.178 5.723) 6.952 9.538 ( -0.225 -1.084 3.730) 3.891 9.703 ( -3.113 -1.960 1.288) 3.898 9.737 ( -6.353 -0.784 3.761) 7.424 10.277 ( 0.605 3.655 -2.671) 4.567 10.304 ( 1.545 0.120 -1.002) 1.846 10.415 ( -2.500 -2.315 0.987) 3.547 10.446 ( -2.556 -0.466 2.351) 3.504 10.537 ( 1.876 0.616 -1.776) 2.655 10.569 ( 1.285 -2.884 0.086) 3.158 10.606 ( 1.511 -0.492 -1.308) 2.058 10.650 ( 0.283 -0.776 1.268) 1.514 10.735 ( 1.096 2.888 -0.516) 3.132 10.751 ( -0.393 -1.107 -1.274) 1.733 10.778 ( -0.175 2.482 -0.543) 2.547 10.831 ( -1.964 -0.319 4.043) 4.506 13.812 ( 2.793 -7.736 -4.601) 9.424 13.967 ( 3.724 4.264 5.752) 8.070 14.129 ( -3.216 4.213 -6.446) 8.345 14.320 ( -4.496 -5.225 2.961) 7.502 14.447 ( 4.299 -1.093 -4.131) 6.061 14.556 ( 4.203 0.312 4.491) 6.159 14.689 ( -1.361 1.387 -3.458) 3.967 14.790 ( -0.247 -2.085 1.846) 2.796 14.947 ( 1.091 3.871 -3.994) 5.669 14.981 ( 0.047 5.642 -1.232) 5.775 15.090 ( 1.738 0.057 -1.576) 2.347 15.137 ( -1.385 -2.325 0.453) 2.744 15.161 ( -0.194 0.491 1.515) 1.605 15.314 ( 2.299 -5.367 6.134) 8.469 15.541 ( -5.609 -6.974 -3.533) 9.622 15.714 ( -3.782 4.514 6.640) 8.875 ======================= Grid point 15 (8/18) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -0.752 -0.752 0.752) 1.302 1.819 ( -3.245 -5.517 -5.842) 8.666 1.819 ( 1.298 3.570 7.788) 8.666 1.979 ( -5.101 -7.204 -3.311) 9.428 1.979 ( -0.895 1.208 9.307) 9.428 2.026 ( -7.076 -7.076 7.076) 12.257 2.208 ( -4.967 -5.427 3.127) 7.994 2.208 ( -4.047 -3.587 5.887) 7.994 2.703 ( 5.501 5.501 -5.501) 9.527 2.806 ( 2.284 1.265 -6.363) 6.878 2.806 ( 4.324 5.343 -0.245) 6.878 2.883 ( 4.433 4.433 -4.433) 7.679 3.011 ( 0.207 0.207 -0.207) 0.358 3.155 ( 5.642 5.216 -7.348) 10.632 3.155 ( 6.495 6.922 -4.790) 10.632 3.260 ( -1.606 -1.606 1.606) 2.781 3.324 ( 1.146 0.808 -2.499) 2.866 3.324 ( 1.823 2.161 -0.470) 2.866 3.417 ( -1.480 -3.022 -4.690) 5.772 3.417 ( 1.605 3.148 4.564) 5.772 3.487 ( 2.395 2.395 -2.395) 4.148 3.538 ( -4.469 -5.078 2.033) 7.063 3.538 ( -3.251 -2.642 5.686) 7.063 3.685 ( 7.806 7.806 -7.806) 13.521 3.727 ( 5.926 4.774 -10.531) 12.993 3.727 ( 8.228 9.380 -3.623) 12.993 3.865 ( -2.487 -2.487 2.487) 4.308 3.927 ( 2.259 0.037 -11.146) 11.372 3.927 ( 6.702 8.924 2.185) 11.372 3.939 ( -2.182 -2.182 2.182) 3.779 4.281 ( -5.429 -5.429 5.429) 9.403 4.481 ( -8.074 -9.912 0.722) 12.805 4.481 ( -4.398 -2.560 11.750) 12.805 4.628 ( -9.226 -10.546 3.947) 14.557 4.628 ( -6.586 -5.266 11.866) 14.557 4.749 ( -10.708 -10.708 10.708) 18.546 5.280 ( 6.432 6.432 -6.432) 11.140 5.409 ( 1.319 0.417 -4.928) 5.118 5.409 ( 3.123 4.026 0.485) 5.118 5.640 ( 3.451 3.451 -3.451) 5.978 5.729 ( -3.815 -3.815 3.815) 6.608 5.786 ( -2.258 -2.258 2.258) 3.912 5.802 ( 2.024 1.392 -4.556) 5.176 5.802 ( 3.290 3.923 -0.759) 5.176 5.985 ( 0.473 -0.769 -5.440) 5.514 5.985 ( 2.956 4.198 2.010) 5.514 6.138 ( -1.560 -2.680 -2.922) 4.261 6.138 ( 0.681 1.802 3.801) 4.261 6.959 ( 6.169 6.169 -6.169) 10.685 7.090 ( 1.816 0.455 -7.261) 7.499 7.090 ( 4.539 5.900 0.907) 7.499 7.223 ( 3.136 2.619 -5.206) 6.618 7.223 ( 4.171 4.689 -2.102) 6.618 7.231 ( 1.026 1.026 -1.026) 1.778 7.437 ( 4.697 4.697 -4.697) 8.135 7.466 ( -1.374 -1.852 -0.536) 2.368 7.466 ( -0.419 0.058 2.330) 2.368 7.707 ( 7.238 6.452 -10.381) 14.205 7.707 ( 8.809 9.595 -5.666) 14.205 7.823 ( 0.376 -0.243 -2.854) 2.889 7.823 ( 1.615 2.234 0.862) 2.889 7.827 ( 4.692 4.692 -4.692) 8.127 7.878 ( 5.876 5.876 -5.876) 10.177 7.992 ( -0.450 -0.908 -1.384) 1.715 7.992 ( 0.467 0.925 1.366) 1.715 8.235 ( 2.069 1.107 -5.916) 6.365 8.235 ( 3.993 4.954 -0.146) 6.365 8.285 ( -2.683 -2.683 2.683) 4.647 8.333 ( -5.202 -5.202 5.202) 9.010 8.440 ( -3.378 -4.302 -0.318) 5.479 8.440 ( -1.530 -0.606 5.226) 5.479 8.527 ( -0.778 -2.260 -5.149) 5.677 8.527 ( 2.185 3.667 3.742) 5.677 8.602 ( -1.638 -1.638 1.638) 2.837 8.672 ( -6.337 -6.337 6.337) 10.976 8.831 ( -2.582 -2.582 2.582) 4.473 8.847 ( -0.798 -1.326 -1.314) 2.030 8.847 ( 0.258 0.786 1.854) 2.030 8.935 ( -2.825 -3.959 -1.712) 5.156 8.935 ( -0.557 0.578 5.094) 5.156 9.116 ( -2.110 -2.110 2.110) 3.655 9.172 ( -3.648 -3.648 3.648) 6.318 9.188 ( -0.009 -0.234 -0.891) 0.921 9.188 ( 0.441 0.666 0.460) 0.921 9.250 ( -0.411 -1.312 -3.195) 3.478 9.250 ( 1.392 2.294 2.214) 3.478 9.363 ( 0.945 0.945 -0.945) 1.637 9.394 ( -2.927 -3.888 -0.919) 4.953 9.394 ( -1.004 -0.042 4.850) 4.953 9.571 ( -2.460 -2.460 2.460) 4.261 9.686 ( -4.974 -5.233 3.940) 8.225 9.686 ( -4.457 -4.199 5.492) 8.225 10.249 ( 2.930 2.930 -2.930) 5.075 10.320 ( 0.451 0.451 -0.451) 0.781 10.419 ( -1.819 -1.942 1.330) 2.975 10.419 ( -1.575 -1.452 2.064) 2.975 10.565 ( 0.334 -0.100 -2.072) 2.101 10.565 ( 1.203 1.638 0.534) 2.101 10.652 ( -0.890 -1.133 -0.079) 1.443 10.652 ( -0.405 -0.163 1.375) 1.443 10.719 ( 2.132 2.132 -2.132) 3.693 10.740 ( 0.881 0.881 -0.881) 1.526 10.795 ( -1.707 -2.229 -0.383) 2.833 10.795 ( -0.662 -0.139 2.752) 2.833 13.960 ( 0.073 -0.876 -3.866) 3.965 13.960 ( 1.970 2.918 1.824) 3.965 14.006 ( 1.058 1.058 -1.058) 1.832 14.329 ( -4.362 -4.362 4.362) 7.555 14.492 ( 3.010 3.010 -3.010) 5.214 14.627 ( 0.607 -0.496 -5.021) 5.082 14.627 ( 2.814 3.918 1.600) 5.082 14.811 ( -2.890 -2.890 2.890) 5.005 14.925 ( 3.119 2.979 -3.682) 5.671 14.925 ( 3.401 3.541 -2.838) 5.671 15.116 ( 4.853 4.853 -4.853) 8.406 15.145 ( -2.859 -2.989 2.338) 4.751 15.145 ( -2.599 -2.468 3.119) 4.751 15.463 ( -5.173 -7.183 -2.870) 9.306 15.463 ( -1.151 0.860 9.194) 9.306 15.650 ( -4.736 -4.736 4.736) 8.203 ======================= Grid point 50 (9/18) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 12.683 12.683 12.683) 21.968 1.422 ( 12.683 12.683 12.683) 21.968 1.964 ( -5.163 -5.163 -5.163) 8.942 2.084 ( -4.522 -4.522 -4.522) 7.832 2.086 ( -4.989 -4.989 -4.989) 8.641 2.086 ( -4.989 -4.989 -4.989) 8.641 2.327 ( -11.557 -11.557 -11.557) 20.017 2.327 ( -11.557 -11.557 -11.557) 20.017 2.611 ( 13.923 13.923 13.923) 24.115 2.776 ( 8.271 8.271 8.271) 14.326 2.831 ( 1.567 1.567 1.567) 2.714 2.831 ( 1.567 1.567 1.567) 2.714 3.007 ( -0.758 -0.758 -0.758) 1.313 3.075 ( 3.008 3.008 3.008) 5.210 3.075 ( 3.008 3.008 3.008) 5.210 3.230 ( 5.375 5.375 5.375) 9.310 3.230 ( 5.375 5.375 5.375) 9.310 3.335 ( 5.658 5.658 5.658) 9.799 3.337 ( 0.718 0.718 0.718) 1.243 3.489 ( -1.648 -1.648 -1.648) 2.855 3.489 ( -1.648 -1.648 -1.648) 2.855 3.570 ( -1.194 -1.194 -1.194) 2.068 3.630 ( -3.089 -3.089 -3.089) 5.350 3.707 ( -2.418 -2.418 -2.418) 4.188 3.707 ( -2.418 -2.418 -2.418) 4.188 3.916 ( 2.373 2.373 2.373) 4.110 3.953 ( 0.222 0.222 0.222) 0.384 3.953 ( 0.222 0.222 0.222) 0.384 4.192 ( 1.829 1.829 1.829) 3.167 4.192 ( 1.829 1.829 1.829) 3.167 4.333 ( -4.395 -4.395 -4.395) 7.613 4.342 ( -4.520 -4.520 -4.520) 7.829 4.342 ( -4.520 -4.520 -4.520) 7.829 4.471 ( -7.173 -7.173 -7.173) 12.423 4.592 ( -6.634 -6.634 -6.634) 11.490 4.592 ( -6.634 -6.634 -6.634) 11.490 5.308 ( 3.383 3.383 3.383) 5.860 5.415 ( 2.452 2.452 2.452) 4.246 5.488 ( 2.571 2.571 2.571) 4.453 5.488 ( 2.571 2.571 2.571) 4.453 5.646 ( 3.731 3.731 3.731) 6.463 5.646 ( 3.731 3.731 3.731) 6.463 5.731 ( 3.357 3.357 3.357) 5.814 5.939 ( 4.414 4.414 4.414) 7.645 5.939 ( 4.414 4.414 4.414) 7.645 6.136 ( -8.729 -8.729 -8.729) 15.119 6.227 ( -5.399 -5.399 -5.399) 9.352 6.227 ( -5.399 -5.399 -5.399) 9.352 7.033 ( 2.309 2.309 2.309) 4.000 7.033 ( 2.309 2.309 2.309) 4.000 7.158 ( -0.561 -0.561 -0.561) 0.971 7.312 ( -2.862 -2.862 -2.862) 4.957 7.342 ( 0.430 0.430 0.430) 0.745 7.342 ( 0.430 0.430 0.430) 0.745 7.443 ( -3.384 -3.384 -3.384) 5.862 7.443 ( -3.384 -3.384 -3.384) 5.862 7.529 ( 4.246 4.246 4.246) 7.354 7.686 ( 8.173 8.173 8.173) 14.156 7.699 ( 1.781 1.781 1.781) 3.085 7.699 ( 1.781 1.781 1.781) 3.085 7.848 ( 4.414 4.414 4.414) 7.645 7.848 ( 4.414 4.414 4.414) 7.645 8.050 ( 3.350 3.350 3.350) 5.803 8.050 ( 3.350 3.350 3.350) 5.803 8.067 ( -3.924 -3.924 -3.924) 6.797 8.143 ( 2.351 2.351 2.351) 4.072 8.218 ( 4.624 4.624 4.624) 8.010 8.279 ( -0.384 -0.384 -0.384) 0.665 8.279 ( -0.384 -0.384 -0.384) 0.665 8.363 ( -1.806 -1.806 -1.806) 3.129 8.363 ( -1.806 -1.806 -1.806) 3.129 8.476 ( 0.306 0.306 0.306) 0.529 8.619 ( -7.582 -7.582 -7.582) 13.133 8.625 ( 2.424 2.424 2.424) 4.199 8.625 ( 2.424 2.424 2.424) 4.199 8.748 ( -4.203 -4.203 -4.203) 7.279 8.804 ( 2.427 2.427 2.427) 4.204 8.804 ( 2.427 2.427 2.427) 4.204 8.972 ( -2.757 -2.757 -2.757) 4.776 8.972 ( -2.757 -2.757 -2.757) 4.776 9.067 ( -0.572 -0.572 -0.572) 0.991 9.067 ( -0.572 -0.572 -0.572) 0.991 9.155 ( 0.335 0.335 0.335) 0.579 9.245 ( 1.816 1.816 1.816) 3.145 9.245 ( 1.816 1.816 1.816) 3.145 9.330 ( -0.058 -0.058 -0.058) 0.100 9.330 ( -0.058 -0.058 -0.058) 0.100 9.370 ( -4.370 -4.370 -4.370) 7.569 9.527 ( -1.864 -1.864 -1.864) 3.229 9.527 ( -1.864 -1.864 -1.864) 3.229 9.611 ( -4.187 -4.187 -4.187) 7.252 9.677 ( -3.397 -3.397 -3.397) 5.883 10.329 ( -0.041 -0.041 -0.041) 0.071 10.329 ( -0.041 -0.041 -0.041) 0.071 10.348 ( 0.233 0.233 0.233) 0.403 10.415 ( -1.511 -1.511 -1.511) 2.617 10.556 ( 1.865 1.865 1.865) 3.229 10.556 ( 1.865 1.865 1.865) 3.229 10.635 ( -0.121 -0.121 -0.121) 0.210 10.635 ( -0.121 -0.121 -0.121) 0.210 10.735 ( 1.165 1.165 1.165) 2.018 10.790 ( -0.658 -0.658 -0.658) 1.140 10.796 ( -1.635 -1.635 -1.635) 2.833 10.796 ( -1.635 -1.635 -1.635) 2.833 13.774 ( 5.944 5.944 5.944) 10.296 14.077 ( -0.569 -0.569 -0.569) 0.986 14.159 ( -1.125 -1.125 -1.125) 1.948 14.159 ( -1.125 -1.125 -1.125) 1.948 14.488 ( 4.326 4.326 4.326) 7.492 14.633 ( 0.902 0.902 0.902) 1.561 14.633 ( 0.902 0.902 0.902) 1.561 14.786 ( -1.233 -1.233 -1.233) 2.135 15.021 ( -0.076 -0.076 -0.076) 0.131 15.021 ( -0.076 -0.076 -0.076) 0.131 15.074 ( -0.975 -0.975 -0.975) 1.689 15.074 ( -0.975 -0.975 -0.975) 1.689 15.198 ( 2.241 2.241 2.241) 3.882 15.367 ( 0.657 0.657 0.657) 1.139 15.367 ( 0.657 0.657 0.657) 1.139 15.714 ( -6.408 -6.408 -6.408) 11.099 ======================= Grid point 51 (10/18) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 4.987 -4.239 -8.795) 10.963 1.751 ( 4.987 4.239 8.795) 10.963 1.807 ( 2.908 -7.995 -10.667) 13.644 1.807 ( 2.908 7.995 10.667) 13.644 2.017 ( -10.044 -5.429 -2.407) 11.668 2.017 ( -10.044 5.429 2.407) 11.668 2.115 ( -13.004 -3.065 -4.302) 14.036 2.115 ( -13.004 3.065 4.302) 14.036 2.808 ( 5.313 -1.785 -2.773) 6.253 2.808 ( 5.313 1.785 2.773) 6.253 2.921 ( -1.247 -3.187 -3.508) 4.901 2.921 ( -1.247 3.187 3.508) 4.901 3.085 ( 7.513 0.659 -6.803) 10.157 3.085 ( 7.513 -0.659 6.803) 10.157 3.226 ( 3.530 -5.205 -6.070) 8.740 3.226 ( 3.530 5.205 6.070) 8.740 3.353 ( 0.303 -1.113 -4.054) 4.215 3.353 ( 0.303 1.113 4.054) 4.215 3.439 ( -1.192 0.178 -2.769) 3.020 3.439 ( -1.192 -0.178 2.769) 3.020 3.485 ( 6.202 -1.974 -4.818) 8.098 3.485 ( 6.202 1.974 4.818) 8.098 3.687 ( -2.557 5.644 -7.249) 9.537 3.687 ( -2.557 -5.644 7.249) 9.537 3.781 ( 12.576 -13.976 -11.811) 22.204 3.781 ( 12.576 13.976 11.811) 22.204 3.930 ( 6.147 2.678 -6.219) 9.145 3.930 ( 6.147 -2.678 6.219) 9.145 4.171 ( 0.245 0.626 -8.157) 8.185 4.171 ( 0.245 -0.626 8.157) 8.185 4.251 ( -0.665 3.015 -4.473) 5.435 4.251 ( -0.665 -3.015 4.473) 5.435 4.354 ( -14.852 6.767 -12.557) 20.592 4.354 ( -14.852 -6.767 12.557) 20.592 4.502 ( -14.779 0.361 -4.511) 15.456 4.502 ( -14.779 -0.361 4.511) 15.456 5.400 ( 7.280 -1.526 -3.712) 8.313 5.400 ( 7.280 1.526 3.712) 8.313 5.535 ( -2.289 3.176 -6.644) 7.712 5.535 ( -2.289 -3.176 6.644) 7.712 5.724 ( 4.459 0.987 -1.684) 4.868 5.724 ( 4.459 -0.987 1.684) 4.868 5.871 ( -4.426 -7.703 -7.573) 11.674 5.871 ( -4.426 7.703 7.573) 11.674 6.023 ( 3.327 -2.601 -2.622) 4.971 6.023 ( 3.327 2.601 2.622) 4.971 6.123 ( -2.232 -2.265 -2.313) 3.933 6.123 ( -2.232 2.265 2.313) 3.933 7.092 ( 6.877 -4.028 -1.769) 8.164 7.092 ( 6.877 4.028 1.769) 8.164 7.182 ( 1.613 -5.848 -3.843) 7.181 7.182 ( 1.613 5.848 3.843) 7.181 7.335 ( -2.835 -1.817 -1.622) 3.738 7.335 ( -2.835 1.817 1.622) 3.738 7.397 ( -4.339 -0.490 -2.240) 4.907 7.397 ( -4.339 0.490 2.240) 4.907 7.649 ( 9.371 0.526 -6.506) 11.420 7.649 ( 9.371 -0.526 6.506) 11.420 7.862 ( 7.181 -3.107 -4.311) 8.934 7.862 ( 7.181 3.107 4.311) 8.934 7.890 ( 9.204 -4.766 -4.653) 11.361 7.890 ( 9.204 4.766 4.653) 11.361 8.062 ( 2.500 -8.290 -6.450) 10.797 8.062 ( 2.500 8.290 6.450) 10.797 8.155 ( 0.006 -8.326 4.888) 9.655 8.155 ( 0.006 8.326 -4.888) 9.655 8.227 ( -1.759 -3.376 -3.194) 4.969 8.227 ( -1.759 3.376 3.194) 4.969 8.317 ( -4.743 -6.009 -4.071) 8.671 8.317 ( -4.743 6.009 4.071) 8.671 8.400 ( -7.852 2.426 -6.885) 10.721 8.400 ( -7.852 -2.426 6.885) 10.721 8.544 ( 3.635 -3.661 -4.708) 6.985 8.544 ( 3.635 3.661 4.708) 6.985 8.712 ( -5.498 2.933 -6.166) 8.766 8.712 ( -5.498 -2.933 6.166) 8.766 8.833 ( 0.464 -0.056 -0.881) 0.997 8.833 ( 0.464 0.056 0.881) 0.997 8.912 ( -3.455 -1.755 -1.377) 4.112 8.912 ( -3.455 1.755 1.377) 4.112 9.091 ( 3.358 -0.264 -0.720) 3.444 9.091 ( 3.358 0.264 0.720) 3.444 9.199 ( -0.496 -4.233 -2.529) 4.956 9.199 ( -0.496 4.233 2.529) 4.956 9.290 ( -0.588 -0.330 -2.015) 2.124 9.290 ( -0.588 0.330 2.015) 2.124 9.340 ( -0.956 1.645 -1.704) 2.555 9.340 ( -0.956 -1.645 1.704) 2.555 9.465 ( 0.541 3.297 -4.377) 5.506 9.465 ( 0.541 -3.297 4.377) 5.506 9.598 ( -7.807 -2.347 -1.524) 8.293 9.598 ( -7.807 2.347 1.524) 8.293 10.323 ( 1.351 -0.518 -0.365) 1.493 10.323 ( 1.351 0.518 0.365) 1.493 10.377 ( -2.350 -1.054 -1.154) 2.822 10.377 ( -2.350 1.054 1.154) 2.822 10.587 ( 1.697 -0.603 -0.264) 1.820 10.587 ( 1.697 0.603 0.264) 1.820 10.630 ( -0.510 0.037 -0.936) 1.067 10.630 ( -0.510 -0.037 0.936) 1.067 10.761 ( 0.526 -0.655 -0.212) 0.866 10.761 ( 0.526 0.655 0.212) 0.866 10.775 ( -0.524 -1.024 -0.128) 1.158 10.775 ( -0.524 1.024 0.128) 1.158 13.958 ( 5.986 -6.107 -5.948) 10.417 13.958 ( 5.986 6.107 5.948) 10.417 14.153 ( -6.340 5.156 -6.164) 10.235 14.153 ( -6.340 -5.156 6.164) 10.235 14.590 ( 6.108 -1.567 -3.059) 7.009 14.590 ( 6.108 1.567 3.059) 7.009 14.723 ( -2.508 -1.929 -3.608) 4.799 14.723 ( -2.508 1.929 3.608) 4.799 15.002 ( 1.538 -0.534 -0.430) 1.684 15.002 ( 1.538 0.534 0.430) 1.684 15.074 ( -2.639 -0.254 -0.695) 2.741 15.074 ( -2.639 0.254 0.695) 2.741 15.284 ( 6.159 -0.598 -5.292) 8.142 15.284 ( 6.159 0.598 5.292) 8.142 15.515 ( -8.053 -5.973 -6.600) 12.004 15.515 ( -8.053 5.973 6.600) 12.004 ======================= Grid point 55 (11/18) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 27.213 0.000 0.000) 27.213 0.823 ( 27.389 0.000 0.000) 27.389 1.592 ( 51.846 0.000 0.000) 51.846 2.244 ( -1.775 -0.000 -0.000) 1.775 2.349 ( -1.830 -0.000 -0.000) 1.830 2.397 ( -1.490 -0.000 -0.000) 1.490 2.448 ( 1.148 0.000 0.000) 1.148 2.481 ( -5.450 -0.000 -0.000) 5.450 2.685 ( -6.061 -0.000 -0.000) 6.061 2.717 ( 1.527 0.000 0.000) 1.527 2.724 ( -1.474 -0.000 -0.000) 1.474 2.768 ( -3.789 -0.000 -0.000) 3.789 2.900 ( -19.096 -0.000 -0.000) 19.096 2.995 ( 10.560 0.000 0.000) 10.560 3.004 ( -5.277 -0.000 -0.000) 5.277 3.141 ( 7.661 0.000 0.000) 7.661 3.154 ( -9.922 -0.000 -0.000) 9.922 3.155 ( 17.443 0.000 0.000) 17.443 3.264 ( -14.583 -0.000 -0.000) 14.583 3.516 ( -5.894 -0.000 -0.000) 5.894 3.562 ( -8.604 -0.000 -0.000) 8.604 3.692 ( 1.331 0.000 0.000) 1.331 3.710 ( -16.104 -0.000 -0.000) 16.104 3.748 ( -8.085 -0.000 -0.000) 8.085 3.778 ( -6.052 -0.000 -0.000) 6.052 3.786 ( -10.909 -0.000 -0.000) 10.909 3.971 ( -5.858 -0.000 -0.000) 5.858 3.991 ( -1.793 -0.000 -0.000) 1.793 3.999 ( 7.605 0.000 0.000) 7.605 4.292 ( 6.498 0.000 0.000) 6.498 4.461 ( 9.396 0.000 0.000) 9.396 4.561 ( 11.467 0.000 0.000) 11.467 4.629 ( 13.855 0.000 0.000) 13.855 4.698 ( -10.131 -0.000 -0.000) 10.131 4.882 ( -12.705 -0.000 -0.000) 12.705 4.973 ( -11.376 -0.000 -0.000) 11.376 4.981 ( -7.401 -0.000 -0.000) 7.401 5.257 ( -1.630 -0.000 -0.000) 1.630 5.372 ( 6.324 0.000 0.000) 6.324 5.419 ( 0.439 0.000 0.000) 0.439 5.536 ( 8.768 0.000 0.000) 8.768 5.544 ( 7.730 0.000 0.000) 7.730 5.579 ( 6.277 0.000 0.000) 6.277 5.623 ( 13.843 0.000 0.000) 13.843 5.765 ( 12.028 0.000 0.000) 12.028 6.350 ( -16.413 -0.000 -0.000) 16.413 6.469 ( -9.062 -0.000 -0.000) 9.062 6.493 ( -7.302 -0.000 -0.000) 7.302 6.857 ( -3.992 -0.000 -0.000) 3.992 6.894 ( -5.124 -0.000 -0.000) 5.124 7.219 ( -5.041 -0.000 -0.000) 5.041 7.306 ( 0.902 0.000 0.000) 0.902 7.309 ( -1.796 -0.000 -0.000) 1.796 7.432 ( -2.245 -0.000 -0.000) 2.245 7.453 ( -10.821 -0.000 -0.000) 10.821 7.489 ( -8.550 -0.000 -0.000) 8.550 7.523 ( -16.078 -0.000 -0.000) 16.078 7.535 ( -3.966 -0.000 -0.000) 3.966 7.632 ( 3.003 0.000 0.000) 3.003 7.702 ( 0.088 0.000 0.000) 0.088 7.764 ( 4.309 0.000 0.000) 4.309 7.805 ( -3.509 -0.000 -0.000) 3.509 7.834 ( 4.408 0.000 0.000) 4.408 7.872 ( -0.997 -0.000 -0.000) 0.997 8.099 ( 14.460 0.000 0.000) 14.460 8.109 ( -8.382 -0.000 -0.000) 8.382 8.126 ( -0.963 -0.000 -0.000) 0.963 8.175 ( 12.190 0.000 0.000) 12.190 8.249 ( -0.026 -0.000 -0.000) 0.026 8.329 ( -1.974 -0.000 -0.000) 1.974 8.350 ( 3.070 0.000 0.000) 3.070 8.397 ( 7.593 0.000 0.000) 7.593 8.497 ( -2.331 -0.000 -0.000) 2.331 8.590 ( 14.330 0.000 0.000) 14.330 8.665 ( 12.482 0.000 0.000) 12.482 8.731 ( 8.763 0.000 0.000) 8.763 8.801 ( 3.821 0.000 0.000) 3.821 8.987 ( -9.154 -0.000 -0.000) 9.154 9.042 ( 1.522 0.000 0.000) 1.522 9.080 ( -8.250 -0.000 -0.000) 8.250 9.080 ( -6.039 -0.000 -0.000) 6.039 9.111 ( -2.095 -0.000 -0.000) 2.095 9.194 ( 5.364 0.000 0.000) 5.364 9.194 ( 7.551 0.000 0.000) 7.551 9.232 ( 5.176 0.000 0.000) 5.176 9.321 ( -6.186 -0.000 -0.000) 6.186 9.468 ( 2.475 0.000 0.000) 2.475 9.477 ( -5.047 -0.000 -0.000) 5.047 9.491 ( -2.692 -0.000 -0.000) 2.692 9.541 ( -1.623 -0.000 -0.000) 1.623 9.696 ( 5.288 0.000 0.000) 5.288 9.988 ( -6.512 -0.000 -0.000) 6.512 10.266 ( -4.766 -0.000 -0.000) 4.766 10.305 ( -1.816 -0.000 -0.000) 1.816 10.419 ( 2.628 0.000 0.000) 2.628 10.440 ( 0.999 0.000 0.000) 0.999 10.474 ( 3.977 0.000 0.000) 3.977 10.492 ( 5.700 0.000 0.000) 5.700 10.612 ( -4.998 -0.000 -0.000) 4.998 10.689 ( -1.039 -0.000 -0.000) 1.039 10.694 ( 0.384 0.000 0.000) 0.384 10.800 ( -3.456 -0.000 -0.000) 3.456 10.821 ( -3.794 -0.000 -0.000) 3.794 10.922 ( 1.529 0.000 0.000) 1.529 13.577 ( 8.890 0.000 0.000) 8.890 14.074 ( -2.124 -0.000 -0.000) 2.124 14.190 ( -5.735 -0.000 -0.000) 5.735 14.211 ( 4.847 0.000 0.000) 4.847 14.238 ( 7.131 0.000 0.000) 7.131 14.671 ( -0.461 -0.000 -0.000) 0.461 14.720 ( 5.050 0.000 0.000) 5.050 14.750 ( -3.678 -0.000 -0.000) 3.678 14.911 ( -4.103 -0.000 -0.000) 4.103 15.052 ( 5.544 0.000 0.000) 5.544 15.077 ( -7.090 -0.000 -0.000) 7.090 15.138 ( -5.553 -0.000 -0.000) 5.553 15.231 ( -1.412 -0.000 -0.000) 1.412 15.311 ( 6.343 0.000 0.000) 6.343 15.419 ( 6.929 0.000 0.000) 6.929 15.899 ( -3.064 -0.000 -0.000) 3.064 ======================= Grid point 62 (12/18) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 23.237 -10.197 0.000) 25.376 1.304 ( 24.840 -10.773 0.000) 27.075 2.092 ( -3.585 14.349 -0.000) 14.790 2.249 ( -3.322 2.612 -0.000) 4.226 2.272 ( 14.521 8.558 0.000) 16.855 2.342 ( -2.172 2.662 -0.000) 3.436 2.482 ( 11.297 -4.962 0.000) 12.339 2.516 ( -1.238 4.737 -0.000) 4.896 2.527 ( -5.303 -7.624 0.000) 9.287 2.573 ( -9.621 -2.501 -0.000) 9.941 2.706 ( -6.127 1.328 -0.000) 6.270 2.768 ( 1.136 -2.796 0.000) 3.018 2.857 ( -0.828 -12.798 0.000) 12.825 2.884 ( -5.276 -1.740 -0.000) 5.555 2.962 ( -7.857 -0.287 -0.000) 7.862 3.053 ( -12.720 0.222 -0.000) 12.722 3.162 ( 9.603 -0.179 0.000) 9.605 3.297 ( 9.140 4.170 0.000) 10.046 3.360 ( -4.220 2.914 -0.000) 5.128 3.458 ( 14.825 -4.427 0.000) 15.472 3.497 ( -0.188 -1.136 0.000) 1.152 3.529 ( -9.572 -5.589 -0.000) 11.084 3.564 ( -13.306 -0.647 -0.000) 13.322 3.636 ( -13.367 -6.612 -0.000) 14.913 3.703 ( 0.414 3.724 -0.000) 3.747 3.722 ( -13.610 -9.477 -0.000) 16.584 3.869 ( -0.206 7.897 -0.000) 7.899 3.982 ( 3.399 4.688 -0.000) 5.791 4.190 ( -9.963 21.203 -0.000) 23.427 4.218 ( 7.465 -8.759 0.000) 11.508 4.436 ( 8.041 14.234 -0.000) 16.348 4.508 ( 4.119 4.779 -0.000) 6.309 4.669 ( 11.710 10.438 0.000) 15.687 4.726 ( -9.471 -3.678 -0.000) 10.160 4.814 ( 3.907 -4.485 0.000) 5.948 4.950 ( -3.014 2.198 -0.000) 3.730 4.958 ( -0.524 -10.473 0.000) 10.486 5.257 ( -0.784 -4.209 0.000) 4.282 5.365 ( -2.224 1.383 -0.000) 2.619 5.514 ( 4.864 -5.024 0.000) 6.993 5.619 ( 6.576 3.865 0.000) 7.628 5.691 ( 7.814 -4.392 0.000) 8.964 5.702 ( 6.010 -4.370 0.000) 7.431 5.851 ( 5.929 -5.301 0.000) 7.954 5.915 ( 7.562 0.537 0.000) 7.581 6.059 ( -18.232 1.684 -0.000) 18.310 6.283 ( -12.222 3.153 -0.000) 12.622 6.326 ( -8.373 5.231 -0.000) 9.873 6.842 ( -0.833 -3.592 0.000) 3.687 6.865 ( -8.573 -6.896 -0.000) 11.002 7.164 ( -7.058 -5.508 -0.000) 8.953 7.196 ( -5.505 4.208 -0.000) 6.929 7.276 ( -10.628 3.132 -0.000) 11.080 7.301 ( -13.488 -4.071 -0.000) 14.089 7.366 ( -4.175 -2.284 -0.000) 4.759 7.404 ( 1.197 -7.957 0.000) 8.046 7.422 ( 1.375 1.035 0.000) 1.721 7.497 ( -2.417 -0.567 -0.000) 2.482 7.632 ( 0.440 6.082 -0.000) 6.098 7.657 ( -0.051 2.173 -0.000) 2.173 7.791 ( -3.314 -6.135 0.000) 6.973 7.896 ( 2.215 -3.378 0.000) 4.040 7.897 ( -0.451 -1.271 0.000) 1.349 7.943 ( 4.538 -4.298 0.000) 6.250 7.961 ( -9.318 -4.116 -0.000) 10.187 8.045 ( 4.398 5.424 -0.000) 6.983 8.216 ( -6.107 -1.499 -0.000) 6.288 8.282 ( 1.783 -0.108 0.000) 1.786 8.313 ( 5.707 -0.876 0.000) 5.774 8.407 ( 5.562 2.118 0.000) 5.952 8.447 ( 7.670 -6.569 0.000) 10.098 8.516 ( -0.636 -5.097 0.000) 5.137 8.535 ( 6.684 -3.103 0.000) 7.370 8.740 ( -6.089 3.214 -0.000) 6.885 8.774 ( 7.279 4.529 0.000) 8.573 8.818 ( 6.064 3.946 0.000) 7.235 8.863 ( 1.734 -0.687 0.000) 1.865 8.867 ( 4.117 -1.274 0.000) 4.310 8.897 ( -7.223 2.096 -0.000) 7.521 8.984 ( -3.949 0.521 -0.000) 3.983 9.078 ( 2.948 1.073 0.000) 3.137 9.143 ( 0.707 -2.136 0.000) 2.250 9.227 ( 2.340 1.343 0.000) 2.698 9.246 ( 0.486 4.431 -0.000) 4.458 9.247 ( 7.105 5.012 0.000) 8.695 9.344 ( -3.693 1.786 -0.000) 4.103 9.359 ( 3.447 -0.855 0.000) 3.552 9.431 ( -2.666 1.904 -0.000) 3.276 9.540 ( 2.442 -0.191 0.000) 2.449 9.552 ( -0.083 -2.519 0.000) 2.520 9.753 ( 4.642 3.147 0.000) 5.608 9.861 ( -2.330 5.621 -0.000) 6.084 10.231 ( -4.382 -3.384 -0.000) 5.536 10.275 ( -0.391 0.296 -0.000) 0.490 10.442 ( 0.736 0.297 0.000) 0.794 10.488 ( 0.887 -2.073 0.000) 2.255 10.510 ( 2.837 1.961 0.000) 3.448 10.555 ( -2.778 -2.110 -0.000) 3.488 10.573 ( 5.522 1.018 0.000) 5.614 10.665 ( 0.252 1.121 -0.000) 1.149 10.735 ( 2.645 -1.623 0.000) 3.103 10.735 ( -4.079 1.183 -0.000) 4.248 10.765 ( -4.013 -0.925 -0.000) 4.118 10.909 ( 0.074 3.222 -0.000) 3.222 13.739 ( 9.212 -2.694 0.000) 9.598 14.035 ( -3.825 6.814 -0.000) 7.814 14.068 ( -2.847 -4.001 0.000) 4.910 14.320 ( 0.322 -4.599 0.000) 4.611 14.366 ( 6.441 -2.673 0.000) 6.973 14.632 ( -2.458 6.257 -0.000) 6.723 14.660 ( -2.758 -1.990 -0.000) 3.401 14.801 ( 3.564 0.375 0.000) 3.584 14.874 ( -4.695 -3.750 -0.000) 6.009 14.967 ( -7.786 -0.798 -0.000) 7.827 15.050 ( -2.616 0.495 -0.000) 2.663 15.151 ( 4.542 -0.465 0.000) 4.565 15.204 ( 0.141 1.707 -0.000) 1.713 15.394 ( 8.227 5.122 0.000) 9.691 15.546 ( 8.772 -1.976 0.000) 8.992 15.818 ( -3.934 4.191 -0.000) 5.748 ======================= Grid point 63 (13/18) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 25.078 0.000 10.698) 27.265 1.301 ( 22.701 0.000 9.703) 24.688 2.109 ( -3.272 0.000 -13.257) 13.655 2.248 ( 12.674 0.000 -4.173) 13.344 2.309 ( -2.030 0.000 -5.204) 5.585 2.349 ( -1.437 0.000 -6.703) 6.856 2.404 ( -1.688 -0.000 3.323) 3.727 2.513 ( -6.058 -0.000 3.789) 7.145 2.527 ( 13.332 0.000 3.327) 13.741 2.616 ( -11.952 -0.000 -1.247) 12.016 2.672 ( -3.719 -0.000 1.770) 4.119 2.732 ( -0.192 -0.000 2.848) 2.855 2.854 ( -3.825 -0.000 4.884) 6.203 2.886 ( -4.181 -0.000 4.030) 5.807 3.017 ( -5.225 -0.000 5.813) 7.816 3.089 ( -13.453 -0.000 0.536) 13.464 3.144 ( 6.470 0.000 0.162) 6.472 3.317 ( 13.125 0.000 -2.195) 13.307 3.386 ( -10.824 -0.000 0.567) 10.839 3.414 ( 15.971 0.000 -1.062) 16.006 3.465 ( -1.678 -0.000 0.916) 1.912 3.523 ( -4.337 -0.000 2.792) 5.158 3.576 ( -10.796 -0.000 1.313) 10.875 3.664 ( -7.920 -0.000 1.471) 8.055 3.669 ( -12.801 -0.000 8.443) 15.335 3.716 ( -7.667 -0.000 2.716) 8.134 3.901 ( -1.093 0.000 -4.296) 4.433 4.017 ( 3.854 0.000 -4.288) 5.766 4.040 ( 0.838 0.000 -12.807) 12.834 4.395 ( -4.571 0.000 -16.685) 17.300 4.398 ( 8.972 0.000 3.410) 9.598 4.564 ( -3.638 0.000 -5.737) 6.793 4.593 ( 9.086 0.000 -3.575) 9.764 4.690 ( 1.654 0.000 -3.225) 3.625 4.730 ( 4.546 0.000 -3.010) 5.452 5.030 ( 1.965 -0.000 8.481) 8.706 5.049 ( -5.064 -0.000 13.075) 14.021 5.192 ( -3.835 0.000 -5.855) 6.999 5.370 ( -0.157 -0.000 3.234) 3.238 5.506 ( 6.117 0.000 1.567) 6.315 5.608 ( 6.180 0.000 -3.008) 6.874 5.669 ( 8.864 0.000 0.271) 8.868 5.718 ( 2.661 -0.000 6.966) 7.457 5.864 ( 8.215 0.000 6.299) 10.352 5.926 ( 8.357 0.000 0.411) 8.367 6.063 ( -19.384 -0.000 -0.970) 19.408 6.264 ( -11.664 -0.000 -5.620) 12.948 6.335 ( -9.135 -0.000 -4.033) 9.986 6.821 ( -5.364 -0.000 2.300) 5.836 6.889 ( -2.916 -0.000 8.723) 9.198 7.135 ( -6.742 -0.000 1.810) 6.981 7.231 ( -9.658 -0.000 -6.006) 11.373 7.272 ( -9.692 -0.000 3.989) 10.480 7.299 ( -13.826 -0.000 3.016) 14.151 7.342 ( -1.023 -0.000 -0.086) 1.027 7.384 ( 1.386 -0.000 4.509) 4.717 7.452 ( -0.221 -0.000 2.481) 2.491 7.497 ( 0.032 0.000 -0.404) 0.405 7.666 ( -1.369 0.000 -5.433) 5.602 7.689 ( 2.855 0.000 0.539) 2.905 7.733 ( -2.843 -0.000 -0.332) 2.862 7.838 ( -3.777 -0.000 9.222) 9.965 7.935 ( -9.117 -0.000 -2.420) 9.433 7.958 ( 3.840 -0.000 6.669) 7.695 8.039 ( 6.090 -0.000 10.822) 12.418 8.104 ( -0.842 0.000 -6.121) 6.179 8.128 ( -4.530 -0.000 3.954) 6.013 8.293 ( -0.048 0.000 -0.965) 0.966 8.306 ( 12.432 0.000 -2.404) 12.663 8.377 ( 0.572 0.000 -6.181) 6.207 8.420 ( 4.398 0.000 -0.457) 4.422 8.481 ( 4.448 -0.000 11.603) 12.426 8.565 ( 5.914 0.000 0.818) 5.970 8.731 ( -4.016 0.000 -4.110) 5.747 8.758 ( 2.554 0.000 -0.186) 2.561 8.809 ( 6.446 0.000 -3.719) 7.442 8.844 ( 2.348 0.000 -2.190) 3.211 8.875 ( 0.116 0.000 -0.630) 0.641 8.941 ( -7.167 -0.000 -0.534) 7.187 9.044 ( 0.802 -0.000 6.225) 6.276 9.088 ( 1.152 0.000 -2.765) 2.996 9.092 ( 4.160 0.000 0.792) 4.235 9.194 ( -1.070 0.000 -6.414) 6.503 9.259 ( 3.828 0.000 0.416) 3.851 9.297 ( 3.533 0.000 -1.403) 3.801 9.318 ( 4.858 0.000 -1.758) 5.167 9.395 ( -4.334 -0.000 -2.372) 4.940 9.450 ( -0.434 0.000 -0.627) 0.762 9.495 ( 2.805 0.000 -0.509) 2.851 9.517 ( -1.896 -0.000 -1.168) 2.227 9.774 ( 5.236 0.000 -0.911) 5.314 9.862 ( -2.423 0.000 -5.822) 6.306 10.212 ( -3.337 -0.000 1.727) 3.758 10.303 ( -2.033 -0.000 2.214) 3.006 10.452 ( 0.496 0.000 0.252) 0.556 10.463 ( 3.241 0.000 -0.173) 3.246 10.494 ( 0.297 0.000 -2.280) 2.300 10.571 ( -1.574 -0.000 2.507) 2.960 10.588 ( 5.075 0.000 0.788) 5.136 10.689 ( 1.573 0.000 -3.246) 3.607 10.694 ( -0.645 -0.000 2.202) 2.294 10.753 ( -5.238 -0.000 -0.121) 5.239 10.758 ( -0.787 -0.000 0.523) 0.945 10.909 ( 0.052 0.000 -3.116) 3.116 13.732 ( 8.935 0.000 2.009) 9.158 14.011 ( -2.879 0.000 -3.230) 4.327 14.139 ( -6.277 -0.000 4.183) 7.543 14.290 ( 2.782 0.000 2.412) 3.682 14.354 ( 7.334 0.000 1.301) 7.448 14.591 ( -2.105 0.000 -5.223) 5.631 14.703 ( -5.138 -0.000 1.640) 5.393 14.804 ( 5.006 0.000 -0.347) 5.018 14.873 ( -4.617 -0.000 3.802) 5.981 14.961 ( -7.698 -0.000 0.188) 7.700 15.076 ( -4.055 -0.000 1.370) 4.280 15.134 ( 5.148 0.000 -0.593) 5.183 15.212 ( -0.291 0.000 -0.777) 0.830 15.377 ( 9.813 0.000 -6.825) 11.953 15.533 ( 7.810 0.000 0.740) 7.845 15.835 ( -3.463 -0.000 -2.680) 4.379 ======================= Grid point 67 (14/18) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -1.758 9.811 -0.000) 9.967 1.699 ( 9.073 0.048 0.000) 9.073 1.915 ( -3.344 14.736 -0.000) 15.110 1.921 ( 17.001 -6.107 0.000) 18.065 2.212 ( 0.437 -1.533 0.000) 1.594 2.269 ( -0.332 1.745 -0.000) 1.776 2.467 ( -8.388 -3.332 -0.000) 9.026 2.473 ( -4.471 -4.519 0.000) 6.357 2.524 ( -5.648 -3.316 -0.000) 6.549 2.679 ( 1.038 -2.622 0.000) 2.820 2.733 ( -1.681 -0.739 -0.000) 1.837 2.818 ( 0.288 -0.770 0.000) 0.822 2.838 ( -6.862 -3.086 -0.000) 7.524 2.893 ( -1.451 -6.693 0.000) 6.849 2.985 ( 0.118 -6.537 0.000) 6.538 3.184 ( -3.175 12.549 -0.000) 12.944 3.284 ( -1.222 -3.068 0.000) 3.303 3.301 ( -4.649 -2.948 -0.000) 5.505 3.409 ( 6.858 -10.227 0.000) 12.313 3.421 ( -3.045 -3.457 0.000) 4.607 3.498 ( 4.630 6.850 -0.000) 8.268 3.514 ( 5.064 0.935 0.000) 5.150 3.575 ( -6.985 -3.642 -0.000) 7.877 3.625 ( -11.982 -10.350 -0.000) 15.833 3.630 ( -0.765 2.915 -0.000) 3.014 3.660 ( -1.348 3.288 -0.000) 3.553 3.744 ( 0.735 4.857 -0.000) 4.912 3.801 ( 4.609 -0.667 0.000) 4.657 3.981 ( 6.396 5.501 0.000) 8.436 4.340 ( 5.959 9.500 -0.000) 11.214 4.422 ( 4.944 -4.486 0.000) 6.676 4.547 ( 3.673 3.964 -0.000) 5.404 4.647 ( -2.933 3.002 -0.000) 4.196 4.676 ( 7.617 7.057 0.000) 10.383 4.808 ( -2.900 7.140 -0.000) 7.706 4.981 ( 8.076 -6.868 0.000) 10.601 5.083 ( 0.123 -4.017 0.000) 4.019 5.175 ( -3.483 5.822 -0.000) 6.784 5.519 ( 3.735 -11.529 0.000) 12.118 5.529 ( -9.125 0.848 -0.000) 9.164 5.608 ( -2.711 4.746 -0.000) 5.466 5.791 ( 0.112 0.906 -0.000) 0.913 5.814 ( -7.204 -3.614 -0.000) 8.060 5.851 ( 4.117 -2.676 0.000) 4.910 6.004 ( 1.734 1.283 0.000) 2.157 6.016 ( 5.333 -6.386 0.000) 8.319 6.057 ( -9.551 3.136 -0.000) 10.053 6.185 ( 0.256 -0.507 0.000) 0.568 6.822 ( -7.165 -4.323 -0.000) 8.368 6.924 ( 0.183 -5.067 0.000) 5.070 7.110 ( -4.466 -2.550 -0.000) 5.143 7.113 ( -6.448 -2.043 -0.000) 6.764 7.187 ( -6.290 -10.257 0.000) 12.032 7.217 ( -8.941 -8.614 -0.000) 12.415 7.349 ( -1.598 -0.581 -0.000) 1.700 7.466 ( 0.487 -2.155 0.000) 2.209 7.470 ( -1.823 0.500 -0.000) 1.891 7.513 ( -1.490 -0.944 -0.000) 1.764 7.606 ( -6.301 -3.796 -0.000) 7.356 7.649 ( 2.669 -7.192 0.000) 7.671 7.728 ( -0.388 4.850 -0.000) 4.865 7.851 ( -0.331 2.570 -0.000) 2.591 7.943 ( -3.287 -5.929 0.000) 6.779 7.979 ( -5.566 -4.343 -0.000) 7.060 8.071 ( 2.967 -1.051 0.000) 3.147 8.075 ( -1.972 -3.398 0.000) 3.928 8.198 ( -3.273 -7.187 0.000) 7.897 8.288 ( 0.452 -2.512 0.000) 2.552 8.391 ( 5.590 4.238 0.000) 7.015 8.393 ( -5.469 10.010 -0.000) 11.406 8.465 ( -1.025 6.259 -0.000) 6.343 8.550 ( 0.879 -4.106 0.000) 4.199 8.607 ( 7.016 2.292 0.000) 7.381 8.632 ( -1.011 -0.645 -0.000) 1.200 8.797 ( -3.142 -2.832 -0.000) 4.230 8.810 ( 0.381 -2.769 0.000) 2.795 8.856 ( -2.392 3.181 -0.000) 3.980 8.869 ( 1.330 5.658 -0.000) 5.812 8.894 ( 1.742 0.067 0.000) 1.743 9.030 ( 7.075 -0.223 0.000) 7.078 9.114 ( 5.896 2.466 0.000) 6.391 9.148 ( 3.180 4.337 -0.000) 5.378 9.230 ( -7.534 4.591 -0.000) 8.822 9.236 ( 4.115 -1.106 0.000) 4.261 9.285 ( 3.304 0.341 0.000) 3.321 9.299 ( 5.748 3.198 0.000) 6.577 9.321 ( -0.763 -2.183 0.000) 2.312 9.462 ( 2.747 -1.061 0.000) 2.945 9.504 ( -1.755 5.052 -0.000) 5.348 9.550 ( 3.100 6.435 -0.000) 7.143 9.775 ( 4.609 1.152 0.000) 4.751 9.807 ( 2.248 3.028 -0.000) 3.771 10.215 ( -3.638 -2.426 -0.000) 4.373 10.292 ( -0.370 -2.124 0.000) 2.156 10.451 ( 0.933 -0.196 0.000) 0.954 10.478 ( -2.046 -0.637 -0.000) 2.143 10.501 ( 1.229 3.031 -0.000) 3.271 10.595 ( -0.274 -1.014 0.000) 1.050 10.624 ( 3.214 1.323 0.000) 3.476 10.660 ( 1.402 1.132 0.000) 1.802 10.684 ( -2.173 -3.235 0.000) 3.897 10.727 ( -2.905 -0.597 -0.000) 2.966 10.787 ( 1.742 1.920 -0.000) 2.592 10.863 ( 1.930 1.738 0.000) 2.598 13.885 ( -2.931 6.933 -0.000) 7.527 13.899 ( 6.143 -3.065 0.000) 6.865 14.102 ( -3.669 -6.643 0.000) 7.589 14.344 ( -2.275 -0.781 -0.000) 2.405 14.486 ( 4.712 -2.382 0.000) 5.280 14.492 ( -2.553 7.267 -0.000) 7.703 14.663 ( -2.812 -4.278 0.000) 5.120 14.828 ( 0.961 0.208 0.000) 0.983 14.884 ( -2.873 -5.491 0.000) 6.197 14.889 ( -6.439 -3.245 -0.000) 7.210 15.047 ( 0.208 -1.406 0.000) 1.422 15.181 ( 1.203 3.178 -0.000) 3.398 15.199 ( 2.905 1.474 0.000) 3.257 15.406 ( 8.625 9.519 -0.000) 12.846 15.674 ( -3.054 7.331 -0.000) 7.942 15.711 ( 7.346 -3.110 0.000) 7.978 ======================= Grid point 69 (15/18) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 20.646 -4.554 3.738) 21.471 1.700 ( 20.184 -5.310 5.111) 21.488 2.015 ( -5.427 8.955 -6.051) 12.094 2.086 ( -2.875 6.889 -7.455) 10.550 2.187 ( -7.751 9.117 -5.204) 13.050 2.279 ( -3.935 3.188 -9.116) 10.428 2.313 ( -0.352 2.554 -3.688) 4.500 2.364 ( -6.125 4.778 -3.930) 8.706 2.492 ( -6.482 -7.021 7.234) 11.985 2.678 ( -1.043 -3.528 2.741) 4.588 2.743 ( -4.166 -2.137 2.750) 5.430 2.768 ( -1.716 -2.760 1.208) 3.468 2.884 ( -3.409 -8.999 6.325) 11.516 2.939 ( -6.219 -3.579 11.425) 13.491 2.951 ( -9.013 -3.538 5.810) 11.292 3.162 ( 18.219 -11.663 3.558) 21.923 3.192 ( -2.179 -3.458 4.293) 5.927 3.285 ( 0.724 -3.425 1.761) 3.919 3.370 ( -5.047 2.811 1.935) 6.092 3.448 ( -5.874 -7.823 4.019) 10.576 3.489 ( -2.909 -2.566 4.749) 6.132 3.512 ( -6.248 -3.758 3.281) 7.996 3.541 ( 2.288 2.653 0.502) 3.539 3.567 ( 5.157 2.052 1.108) 5.660 3.663 ( 4.660 3.373 -6.972) 9.039 3.695 ( 8.417 1.219 -3.330) 9.134 3.827 ( 2.265 6.311 -5.321) 8.560 4.031 ( 2.389 3.384 -3.003) 5.116 4.055 ( -8.314 -0.184 -14.923) 17.084 4.104 ( -9.710 17.293 -0.613) 19.842 4.424 ( 4.173 2.182 -5.336) 7.116 4.559 ( 8.582 2.811 -2.878) 9.478 4.652 ( 3.609 1.186 1.183) 3.979 4.772 ( 9.532 3.648 -4.617) 11.202 4.892 ( 4.499 -2.192 -11.756) 12.777 4.927 ( -1.967 6.392 4.713) 8.182 5.082 ( 2.355 -1.270 10.668) 10.999 5.254 ( -1.256 -12.632 -3.737) 13.233 5.342 ( -2.942 1.983 9.643) 10.274 5.529 ( -6.068 -0.679 -1.538) 6.297 5.705 ( 2.053 -4.190 -0.474) 4.690 5.723 ( -7.909 -2.059 4.907) 9.533 5.795 ( 5.422 -1.012 0.394) 5.530 5.851 ( 0.436 -3.203 6.997) 7.708 5.922 ( 3.042 4.869 -5.674) 8.072 6.052 ( -5.830 2.188 -0.197) 6.230 6.072 ( -0.905 -2.033 -0.538) 2.289 6.197 ( -6.112 1.648 -1.631) 6.537 6.783 ( -6.139 -5.267 4.297) 9.160 6.909 ( 0.374 -4.966 7.246) 8.792 7.077 ( -11.142 -0.977 -1.231) 11.252 7.086 ( -5.485 -5.593 3.163) 8.448 7.119 ( -7.650 -0.858 4.195) 8.767 7.142 ( -10.648 -3.720 3.427) 11.788 7.389 ( 0.226 -1.678 2.357) 2.902 7.409 ( 0.330 -4.924 3.302) 5.938 7.463 ( -0.309 -3.032 1.835) 3.557 7.493 ( -2.313 -1.705 3.769) 4.740 7.551 ( -6.886 1.756 -1.439) 7.251 7.701 ( -5.636 -0.192 5.048) 7.568 7.784 ( 1.163 -2.296 -1.471) 2.965 7.817 ( -1.775 -1.969 0.673) 2.735 7.847 ( 3.046 -0.083 -2.783) 4.127 7.999 ( -3.042 1.636 4.639) 5.783 8.023 ( -1.299 0.588 -1.146) 1.829 8.088 ( 1.643 -3.243 2.229) 4.264 8.147 ( -3.039 -3.839 4.311) 6.524 8.292 ( 1.254 -0.023 4.043) 4.233 8.398 ( -2.427 -7.318 -3.806) 8.598 8.467 ( 4.538 2.447 -1.113) 5.274 8.477 ( 6.183 1.828 1.127) 6.546 8.522 ( -0.606 1.663 -3.974) 4.350 8.565 ( -6.823 0.774 0.907) 6.927 8.671 ( 1.206 2.087 -0.866) 2.562 8.747 ( 0.457 0.645 1.330) 1.547 8.818 ( -1.833 -1.506 -0.914) 2.542 8.849 ( -2.784 0.629 -0.906) 2.994 8.905 ( 5.319 1.930 -3.201) 6.501 8.941 ( 5.028 -2.420 -0.913) 5.654 9.027 ( 0.526 3.994 3.282) 5.196 9.159 ( 4.839 0.613 2.068) 5.298 9.169 ( 5.753 0.211 -2.227) 6.173 9.214 ( 2.152 -0.010 -4.337) 4.841 9.268 ( 1.661 2.791 -3.479) 4.759 9.284 ( -0.687 1.781 -1.401) 2.367 9.304 ( -1.001 4.912 -1.595) 5.261 9.400 ( 4.168 -0.135 -0.049) 4.170 9.412 ( 3.503 4.197 -2.161) 5.878 9.502 ( -2.153 1.284 -3.844) 4.589 9.610 ( 6.398 -0.547 -1.220) 6.536 9.802 ( 3.919 3.975 -2.668) 6.187 9.826 ( 2.126 3.848 -3.765) 5.789 10.183 ( -2.792 -1.532 1.117) 3.375 10.287 ( -0.837 -1.480 2.006) 2.630 10.446 ( 0.291 0.584 0.000) 0.652 10.463 ( -1.509 0.660 -1.230) 2.055 10.538 ( 2.273 -1.566 -0.487) 2.803 10.567 ( 0.659 0.526 1.220) 1.483 10.644 ( 2.386 -0.222 0.734) 2.507 10.669 ( -2.587 -0.160 0.409) 2.624 10.677 ( -1.551 0.808 -0.112) 1.752 10.714 ( -1.482 -1.361 0.078) 2.014 10.799 ( 4.866 -0.123 0.110) 4.869 10.880 ( -0.653 2.921 -2.898) 4.166 13.872 ( 6.818 -2.424 1.689) 7.430 13.980 ( -2.967 0.177 -1.532) 3.344 14.020 ( -4.306 1.809 1.100) 4.798 14.333 ( -0.969 -2.664 2.153) 3.559 14.461 ( 4.963 -0.804 0.986) 5.123 14.566 ( -2.274 -1.173 -1.451) 2.942 14.615 ( -4.872 0.409 1.472) 5.106 14.823 ( -3.874 -2.314 3.787) 5.891 14.834 ( -2.703 -2.429 1.080) 3.791 14.863 ( -5.878 -1.306 1.345) 6.170 15.058 ( 2.983 1.916 -1.251) 3.760 15.200 ( 3.372 0.617 -1.685) 3.820 15.212 ( 1.834 1.697 -0.945) 2.671 15.515 ( 10.354 3.042 -3.074) 11.221 15.621 ( 5.020 2.577 -4.261) 7.071 15.762 ( -0.933 3.471 -2.019) 4.123 ======================= Grid point 110 (16/18) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 23.601 0.000 0.000) 23.601 1.603 ( 25.780 0.000 0.000) 25.780 2.166 ( -3.281 -0.000 -0.000) 3.281 2.243 ( -10.056 -0.000 -0.000) 10.056 2.336 ( -5.474 -0.000 -0.000) 5.474 2.347 ( -3.350 -0.000 -0.000) 3.350 2.348 ( -11.419 -0.000 -0.000) 11.419 2.367 ( -7.160 -0.000 -0.000) 7.160 2.412 ( -4.685 -0.000 -0.000) 4.685 2.641 ( -0.254 -0.000 -0.000) 0.254 2.697 ( -1.861 -0.000 -0.000) 1.861 2.743 ( -1.140 -0.000 -0.000) 1.140 2.791 ( -4.701 -0.000 -0.000) 4.701 2.807 ( -11.343 -0.000 -0.000) 11.343 2.852 ( -10.519 -0.000 -0.000) 10.519 2.993 ( 31.831 0.000 0.000) 31.831 3.157 ( -8.204 -0.000 -0.000) 8.204 3.232 ( -9.685 -0.000 -0.000) 9.685 3.347 ( -2.998 -0.000 -0.000) 2.998 3.372 ( -15.649 -0.000 -0.000) 15.649 3.380 ( -11.938 -0.000 -0.000) 11.938 3.470 ( 10.808 0.000 0.000) 10.808 3.579 ( 7.141 0.000 0.000) 7.141 3.619 ( 12.298 0.000 0.000) 12.298 3.688 ( 16.587 0.000 0.000) 16.587 3.766 ( 2.476 0.000 0.000) 2.476 3.971 ( 1.257 0.000 0.000) 1.257 4.063 ( 1.484 0.000 0.000) 1.484 4.224 ( 3.882 0.000 0.000) 3.882 4.398 ( -8.898 -0.000 -0.000) 8.898 4.409 ( -0.800 -0.000 -0.000) 0.800 4.555 ( -9.305 -0.000 -0.000) 9.305 4.686 ( 3.064 0.000 0.000) 3.064 4.701 ( -4.929 -0.000 -0.000) 4.929 4.885 ( 10.738 0.000 0.000) 10.738 4.973 ( 8.903 0.000 0.000) 8.903 4.990 ( 9.399 0.000 0.000) 9.399 5.183 ( -3.190 -0.000 -0.000) 3.190 5.351 ( -4.605 -0.000 -0.000) 4.605 5.554 ( 4.918 0.000 0.000) 4.918 5.662 ( -23.050 -0.000 -0.000) 23.050 5.700 ( 0.854 0.000 0.000) 0.854 5.713 ( 3.599 0.000 0.000) 3.599 5.776 ( 6.040 0.000 0.000) 6.040 6.003 ( 6.355 0.000 0.000) 6.355 6.033 ( 5.800 0.000 0.000) 5.800 6.103 ( -14.458 -0.000 -0.000) 14.458 6.225 ( -8.619 -0.000 -0.000) 8.619 6.709 ( -6.031 -0.000 -0.000) 6.031 6.804 ( 0.530 0.000 0.000) 0.530 7.017 ( -6.151 -0.000 -0.000) 6.151 7.077 ( -10.609 -0.000 -0.000) 10.609 7.084 ( -14.351 -0.000 -0.000) 14.351 7.084 ( -10.119 -0.000 -0.000) 10.119 7.329 ( -0.539 -0.000 -0.000) 0.539 7.333 ( -0.623 -0.000 -0.000) 0.623 7.450 ( 1.205 0.000 0.000) 1.205 7.468 ( -3.463 -0.000 -0.000) 3.463 7.662 ( -2.835 -0.000 -0.000) 2.835 7.669 ( -7.108 -0.000 -0.000) 7.108 7.673 ( -0.832 -0.000 -0.000) 0.832 7.844 ( 1.533 0.000 0.000) 1.533 7.907 ( 2.354 0.000 0.000) 2.354 7.934 ( 3.050 0.000 0.000) 3.050 7.984 ( 5.535 0.000 0.000) 5.535 8.076 ( -11.119 -0.000 -0.000) 11.119 8.087 ( -0.486 -0.000 -0.000) 0.486 8.242 ( -1.431 -0.000 -0.000) 1.431 8.358 ( -4.735 -0.000 -0.000) 4.735 8.499 ( 4.098 0.000 0.000) 4.098 8.514 ( 8.375 0.000 0.000) 8.375 8.558 ( 9.820 0.000 0.000) 9.820 8.561 ( -7.363 -0.000 -0.000) 7.363 8.624 ( -2.824 -0.000 -0.000) 2.824 8.804 ( -8.060 -0.000 -0.000) 8.060 8.837 ( -0.451 -0.000 -0.000) 0.451 8.855 ( -0.340 -0.000 -0.000) 0.340 8.888 ( 1.546 0.000 0.000) 1.546 8.960 ( 5.662 0.000 0.000) 5.662 9.003 ( 1.090 0.000 0.000) 1.090 9.146 ( 4.919 0.000 0.000) 4.919 9.196 ( 7.879 0.000 0.000) 7.879 9.258 ( 2.946 0.000 0.000) 2.946 9.292 ( 1.786 0.000 0.000) 1.786 9.353 ( 0.722 0.000 0.000) 0.722 9.376 ( 1.198 0.000 0.000) 1.198 9.395 ( 0.207 0.000 0.000) 0.207 9.473 ( 1.981 0.000 0.000) 1.981 9.499 ( -1.004 -0.000 -0.000) 1.004 9.618 ( 11.120 0.000 0.000) 11.120 9.863 ( 4.808 0.000 0.000) 4.808 9.894 ( 0.607 0.000 0.000) 0.607 10.160 ( -1.381 -0.000 -0.000) 1.381 10.254 ( -2.660 -0.000 -0.000) 2.660 10.447 ( -0.410 -0.000 -0.000) 0.410 10.479 ( -3.329 -0.000 -0.000) 3.329 10.515 ( 3.651 0.000 0.000) 3.651 10.565 ( 2.251 0.000 0.000) 2.251 10.638 ( 2.351 0.000 0.000) 2.351 10.670 ( -0.163 -0.000 -0.000) 0.163 10.683 ( -4.561 -0.000 -0.000) 4.561 10.710 ( -2.040 -0.000 -0.000) 2.040 10.795 ( 6.273 0.000 0.000) 6.273 10.928 ( -0.693 -0.000 -0.000) 0.693 13.843 ( 7.024 0.000 0.000) 7.024 13.996 ( -2.853 -0.000 -0.000) 2.853 14.023 ( -4.817 -0.000 -0.000) 4.817 14.289 ( 0.623 0.000 0.000) 0.623 14.435 ( 5.043 0.000 0.000) 5.043 14.590 ( -4.074 -0.000 -0.000) 4.074 14.599 ( -5.118 -0.000 -0.000) 5.118 14.767 ( -4.780 -0.000 -0.000) 4.780 14.802 ( -4.689 -0.000 -0.000) 4.689 14.836 ( -8.190 -0.000 -0.000) 8.190 15.109 ( 7.690 0.000 0.000) 7.690 15.214 ( 4.134 0.000 0.000) 4.134 15.227 ( 1.582 0.000 0.000) 1.582 15.591 ( 10.392 0.000 0.000) 10.392 15.647 ( 7.415 0.000 0.000) 7.415 15.808 ( -2.472 -0.000 -0.000) 2.472 ======================= Grid point 115 (17/18) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 5.892 8.990 -0.000) 10.748 1.933 ( 11.173 8.332 0.000) 13.938 2.024 ( 4.069 -2.082 0.000) 4.571 2.053 ( -0.422 6.551 -0.000) 6.564 2.182 ( -1.974 -5.747 0.000) 6.076 2.289 ( 0.006 1.724 -0.000) 1.724 2.321 ( -5.316 -4.365 -0.000) 6.878 2.322 ( -0.900 -1.865 0.000) 2.071 2.395 ( -3.111 -1.063 -0.000) 3.287 2.651 ( -2.105 1.016 -0.000) 2.337 2.672 ( -0.629 -3.911 0.000) 3.961 2.700 ( -4.992 -3.276 -0.000) 5.971 2.741 ( -3.207 -3.857 0.000) 5.016 2.773 ( -3.322 -5.865 0.000) 6.740 2.791 ( -6.774 -7.721 0.000) 10.272 3.085 ( -3.165 -3.557 0.000) 4.761 3.150 ( -11.706 -0.889 -0.000) 11.740 3.194 ( -4.670 -7.768 0.000) 9.063 3.196 ( -6.247 -13.935 0.000) 15.271 3.257 ( -10.955 -9.220 -0.000) 14.319 3.578 ( 8.836 7.104 0.000) 11.338 3.587 ( 7.122 11.461 -0.000) 13.494 3.669 ( 4.903 3.142 0.000) 5.824 3.729 ( 10.023 8.140 0.000) 12.912 3.860 ( 18.459 4.560 0.000) 19.013 3.865 ( 2.708 17.190 -0.000) 17.402 3.909 ( 8.283 3.909 0.000) 9.159 3.936 ( 2.167 8.194 -0.000) 8.476 4.068 ( -0.309 0.175 -0.000) 0.355 4.313 ( -0.374 -7.039 0.000) 7.049 4.431 ( -5.902 -2.491 -0.000) 6.406 4.544 ( -1.944 6.991 -0.000) 7.257 4.654 ( -1.269 -10.390 0.000) 10.467 4.737 ( -6.021 -4.772 -0.000) 7.683 5.011 ( 7.074 10.333 -0.000) 12.523 5.033 ( 1.044 2.978 -0.000) 3.156 5.088 ( 8.754 -1.207 0.000) 8.837 5.208 ( -5.065 7.471 -0.000) 9.026 5.312 ( 2.812 -16.827 0.000) 17.060 5.340 ( -12.292 0.081 -0.000) 12.292 5.632 ( -0.544 0.609 -0.000) 0.817 5.693 ( -2.847 -3.730 0.000) 4.693 5.786 ( -0.186 -0.613 0.000) 0.640 5.878 ( -1.301 0.907 -0.000) 1.586 5.891 ( -5.259 -7.241 0.000) 8.950 6.068 ( 3.190 1.814 0.000) 3.669 6.070 ( 1.825 3.205 -0.000) 3.688 6.147 ( -1.913 -1.820 -0.000) 2.641 6.664 ( -4.335 -4.189 -0.000) 6.029 6.853 ( -1.344 -2.376 0.000) 2.730 6.929 ( -6.884 -5.824 -0.000) 9.017 6.984 ( -5.197 -2.799 -0.000) 5.903 6.987 ( -3.663 -5.567 0.000) 6.664 7.000 ( -5.013 -5.559 0.000) 7.486 7.326 ( -0.410 -0.571 0.000) 0.703 7.384 ( -7.257 -0.753 -0.000) 7.296 7.389 ( -1.304 -7.874 0.000) 7.981 7.485 ( 1.646 3.327 -0.000) 3.712 7.541 ( 3.310 -0.034 0.000) 3.311 7.615 ( -1.241 -0.017 -0.000) 1.241 7.785 ( -3.757 -3.895 0.000) 5.412 7.851 ( -1.014 2.398 -0.000) 2.604 7.887 ( 1.188 -4.596 0.000) 4.747 7.906 ( 0.653 5.279 -0.000) 5.320 8.028 ( -2.985 -5.824 0.000) 6.544 8.057 ( 0.364 1.051 -0.000) 1.112 8.081 ( -0.481 -0.418 -0.000) 0.637 8.266 ( 1.514 -3.560 0.000) 3.868 8.342 ( -12.164 2.854 -0.000) 12.494 8.381 ( -2.570 -11.745 0.000) 12.023 8.529 ( 1.758 1.774 -0.000) 2.497 8.567 ( 7.529 5.190 0.000) 9.145 8.635 ( -1.377 4.565 -0.000) 4.768 8.709 ( -1.085 -3.688 0.000) 3.844 8.723 ( 7.980 -0.753 0.000) 8.016 8.766 ( -4.114 3.949 -0.000) 5.702 8.882 ( -0.805 -2.943 0.000) 3.051 8.903 ( -1.901 1.586 -0.000) 2.476 9.002 ( 3.710 3.946 -0.000) 5.416 9.009 ( -3.279 -5.757 0.000) 6.625 9.225 ( 6.225 1.222 0.000) 6.344 9.233 ( 1.049 5.372 -0.000) 5.473 9.295 ( 0.490 0.168 0.000) 0.518 9.295 ( 2.004 6.751 -0.000) 7.042 9.350 ( 2.822 3.703 -0.000) 4.656 9.353 ( 5.642 -0.493 0.000) 5.663 9.417 ( 0.261 2.501 -0.000) 2.515 9.466 ( 0.826 -1.321 0.000) 1.558 9.504 ( -2.662 -1.130 -0.000) 2.892 9.742 ( 7.914 8.681 -0.000) 11.748 9.881 ( 3.768 2.969 0.000) 4.797 9.895 ( 2.671 2.831 -0.000) 3.892 10.159 ( -0.707 -0.586 -0.000) 0.918 10.229 ( -3.494 -3.568 0.000) 4.994 10.445 ( -0.083 -0.930 0.000) 0.934 10.447 ( -1.063 -0.321 -0.000) 1.110 10.562 ( 0.956 3.166 -0.000) 3.307 10.588 ( 1.965 -1.354 0.000) 2.387 10.624 ( -1.993 -0.648 -0.000) 2.096 10.660 ( 0.431 0.746 -0.000) 0.862 10.677 ( 0.736 -1.171 0.000) 1.383 10.687 ( -1.725 -0.268 -0.000) 1.746 10.866 ( 2.815 2.783 0.000) 3.958 10.902 ( 0.774 0.805 -0.000) 1.117 13.933 ( 3.197 -1.689 0.000) 3.615 13.936 ( -2.050 3.939 -0.000) 4.441 13.985 ( -2.074 -3.344 0.000) 3.935 14.301 ( -0.823 -0.707 -0.000) 1.085 14.509 ( 2.950 -2.166 0.000) 3.660 14.516 ( -3.036 2.813 -0.000) 4.139 14.560 ( -2.623 -3.201 0.000) 4.138 14.739 ( -2.511 -4.174 0.000) 4.871 14.751 ( -5.302 -2.655 -0.000) 5.929 14.764 ( -3.878 -4.957 0.000) 6.294 15.172 ( 6.054 5.881 0.000) 8.440 15.244 ( 1.888 1.817 0.000) 2.620 15.253 ( 1.257 1.450 -0.000) 1.919 15.660 ( 7.240 6.835 0.000) 9.956 15.744 ( -0.956 4.792 -0.000) 4.886 15.758 ( 3.632 -1.669 0.000) 3.997 ======================= Grid point 163 (18/18) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -0.000 -0.000 0.000) 0.000 2.018 ( -0.000 -0.000 0.000) 0.000 2.091 ( -0.000 -0.000 0.000) 0.000 2.091 ( -0.000 -0.000 0.000) 0.000 2.091 ( -0.000 -0.000 0.000) 0.000 2.311 ( 0.000 -0.000 0.000) 0.000 2.311 ( -0.000 -0.000 0.000) 0.000 2.311 ( -0.000 -0.000 0.000) 0.000 2.417 ( -0.000 -0.000 0.000) 0.000 2.535 ( 0.000 0.000 -0.000) 0.000 2.661 ( -0.000 -0.000 0.000) 0.000 2.661 ( -0.000 -0.000 0.000) 0.000 2.677 ( 0.000 0.000 -0.000) 0.000 2.677 ( -0.000 -0.000 0.000) 0.000 2.677 ( -0.000 -0.000 0.000) 0.000 3.032 ( 0.000 -0.000 0.000) 0.000 3.032 ( -0.000 -0.000 0.000) 0.000 3.032 ( -0.000 -0.000 0.000) 0.000 3.093 ( -0.000 -0.000 0.000) 0.000 3.093 ( -0.000 -0.000 0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.938 ( -0.000 -0.000 0.000) 0.000 3.991 ( 0.000 0.000 -0.000) 0.000 3.991 ( -0.000 -0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.247 ( -0.000 0.000 0.000) 0.000 4.247 ( -0.000 0.000 0.000) 0.000 4.247 ( -0.000 -0.000 0.000) 0.000 4.370 ( 0.000 0.000 -0.000) 0.000 4.370 ( 0.000 -0.000 0.000) 0.000 4.370 ( 0.000 -0.000 0.000) 0.000 4.643 ( -0.000 -0.000 0.000) 0.000 5.126 ( -0.000 -0.000 0.000) 0.000 5.126 ( -0.000 -0.000 0.000) 0.000 5.126 ( -0.000 -0.000 0.000) 0.000 5.245 ( 0.000 0.000 -0.000) 0.000 5.245 ( -0.000 0.000 0.000) 0.000 5.245 ( -0.000 -0.000 0.000) 0.000 5.630 ( -0.000 -0.000 0.000) 0.000 5.630 ( -0.000 -0.000 0.000) 0.000 5.760 ( -0.000 -0.000 0.000) 0.000 5.760 ( -0.000 -0.000 0.000) 0.000 5.886 ( -0.000 -0.000 0.000) 0.000 6.113 ( 0.000 -0.000 0.000) 0.000 6.113 ( -0.000 -0.000 0.000) 0.000 6.113 ( -0.000 -0.000 0.000) 0.000 6.596 ( -0.000 -0.000 0.000) 0.000 6.825 ( -0.000 -0.000 0.000) 0.000 6.825 ( -0.000 -0.000 0.000) 0.000 6.920 ( -0.000 -0.000 0.000) 0.000 6.920 ( -0.000 -0.000 0.000) 0.000 6.920 ( -0.000 -0.000 0.000) 0.000 7.319 ( -0.000 -0.000 0.000) 0.000 7.319 ( -0.000 -0.000 0.000) 0.000 7.319 ( -0.000 -0.000 0.000) 0.000 7.601 ( 0.000 -0.000 0.000) 0.000 7.601 ( -0.000 -0.000 0.000) 0.000 7.601 ( -0.000 -0.000 0.000) 0.000 7.691 ( 0.000 0.000 -0.000) 0.000 7.691 ( -0.000 -0.000 0.000) 0.000 7.969 ( -0.000 -0.000 0.000) 0.000 7.969 ( -0.000 -0.000 0.000) 0.000 7.969 ( -0.000 -0.000 0.000) 0.000 8.075 ( 0.000 0.000 -0.000) 0.000 8.075 ( -0.000 -0.000 0.000) 0.000 8.245 ( 0.000 0.000 -0.000) 0.000 8.245 ( -0.000 -0.000 0.000) 0.000 8.245 ( -0.000 -0.000 0.000) 0.000 8.556 ( -0.000 -0.000 0.000) 0.000 8.671 ( -0.000 -0.000 0.000) 0.000 8.671 ( -0.000 -0.000 0.000) 0.000 8.671 ( -0.000 -0.000 0.000) 0.000 8.838 ( 0.000 0.000 0.000) 0.000 8.838 ( 0.000 -0.000 0.000) 0.000 8.838 ( -0.000 -0.000 0.000) 0.000 8.848 ( 0.000 0.000 -0.000) 0.000 8.848 ( -0.000 -0.000 0.000) 0.000 9.063 ( -0.000 -0.000 0.000) 0.000 9.295 ( -0.000 0.000 0.000) 0.000 9.295 ( 0.000 0.000 0.000) 0.000 9.295 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 -0.000) 0.000 9.418 ( 0.000 0.000 -0.000) 0.000 9.418 ( -0.000 -0.000 0.000) 0.000 9.419 ( 0.000 0.000 -0.000) 0.000 9.419 ( 0.000 0.000 -0.000) 0.000 9.419 ( -0.000 -0.000 0.000) 0.000 9.936 ( -0.000 0.000 0.000) 0.000 9.936 ( -0.000 0.000 0.000) 0.000 9.936 ( -0.000 -0.000 0.000) 0.000 10.119 ( -0.000 -0.000 0.000) 0.000 10.158 ( -0.000 -0.000 0.000) 0.000 10.436 ( -0.000 -0.000 0.000) 0.000 10.436 ( -0.000 -0.000 0.000) 0.000 10.603 ( -0.000 0.000 0.000) 0.000 10.603 ( -0.000 -0.000 0.000) 0.000 10.603 ( -0.000 -0.000 0.000) 0.000 10.667 ( -0.000 -0.000 0.000) 0.000 10.667 ( -0.000 -0.000 0.000) 0.000 10.667 ( -0.000 -0.000 0.000) 0.000 10.912 ( -0.000 -0.000 0.000) 0.000 10.912 ( -0.000 -0.000 0.000) 0.000 13.945 ( -0.000 -0.000 0.000) 0.000 13.945 ( -0.000 -0.000 0.000) 0.000 13.945 ( -0.000 -0.000 0.000) 0.000 14.296 ( -0.000 -0.000 0.000) 0.000 14.514 ( -0.000 -0.000 0.000) 0.000 14.514 ( -0.000 -0.000 0.000) 0.000 14.514 ( -0.000 -0.000 0.000) 0.000 14.686 ( -0.000 -0.000 0.000) 0.000 14.686 ( -0.000 -0.000 0.000) 0.000 14.686 ( -0.000 -0.000 0.000) 0.000 15.274 ( -0.000 -0.000 0.000) 0.000 15.274 ( -0.000 -0.000 0.000) 0.000 15.274 ( -0.000 -0.000 0.000) 0.000 15.771 ( -0.000 -0.000 0.000) 0.000 15.771 ( -0.000 -0.000 0.000) 0.000 15.771 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/25920 10.0 9795.153 9795.153 9795.153 -0.000 -0.000 0.000 3/25920 20.0 1071.737 1071.737 1071.737 -0.000 -0.000 0.000 3/25920 30.0 355.865 355.865 355.865 -0.000 -0.000 0.000 3/25920 40.0 172.890 172.890 172.890 -0.000 -0.000 0.000 3/25920 50.0 101.323 101.323 101.323 -0.000 -0.000 0.000 3/25920 60.0 66.498 66.498 66.498 -0.000 -0.000 0.000 3/25920 70.0 47.217 47.217 47.217 -0.000 -0.000 0.000 3/25920 80.0 35.562 35.562 35.562 -0.000 -0.000 0.000 3/25920 90.0 28.034 28.034 28.034 -0.000 -0.000 0.000 3/25920 100.0 22.904 22.904 22.904 -0.000 -0.000 0.000 3/25920 110.0 19.249 19.249 19.249 -0.000 -0.000 0.000 3/25920 120.0 16.548 16.548 16.548 -0.000 -0.000 0.000 3/25920 130.0 14.489 14.489 14.489 -0.000 -0.000 0.000 3/25920 140.0 12.876 12.876 12.876 -0.000 -0.000 0.000 3/25920 150.0 11.584 11.584 11.584 -0.000 -0.000 0.000 3/25920 160.0 10.529 10.529 10.529 -0.000 -0.000 0.000 3/25920 170.0 9.652 9.652 9.652 -0.000 -0.000 0.000 3/25920 180.0 8.914 8.914 8.914 -0.000 -0.000 0.000 3/25920 190.0 8.283 8.283 8.283 -0.000 -0.000 0.000 3/25920 200.0 7.739 7.739 7.739 -0.000 -0.000 0.000 3/25920 210.0 7.265 7.265 7.265 -0.000 -0.000 0.000 3/25920 220.0 6.848 6.848 6.848 -0.000 -0.000 0.000 3/25920 230.0 6.478 6.478 6.478 -0.000 -0.000 0.000 3/25920 240.0 6.148 6.148 6.148 -0.000 -0.000 0.000 3/25920 250.0 5.851 5.851 5.851 -0.000 -0.000 0.000 3/25920 260.0 5.584 5.584 5.584 -0.000 -0.000 0.000 3/25920 270.0 5.340 5.340 5.340 -0.000 -0.000 0.000 3/25920 280.0 5.119 5.119 5.119 -0.000 -0.000 0.000 3/25920 290.0 4.915 4.915 4.915 -0.000 -0.000 0.000 3/25920 300.0 4.729 4.729 4.729 -0.000 -0.000 0.000 3/25920 310.0 4.556 4.556 4.556 -0.000 -0.000 0.000 3/25920 320.0 4.396 4.396 4.396 -0.000 -0.000 0.000 3/25920 330.0 4.248 4.248 4.248 -0.000 -0.000 0.000 3/25920 340.0 4.110 4.110 4.110 -0.000 -0.000 0.000 3/25920 350.0 3.980 3.980 3.980 -0.000 -0.000 0.000 3/25920 360.0 3.860 3.860 3.860 -0.000 -0.000 0.000 3/25920 370.0 3.746 3.746 3.746 -0.000 -0.000 0.000 3/25920 380.0 3.639 3.639 3.639 -0.000 -0.000 0.000 3/25920 390.0 3.539 3.539 3.539 -0.000 -0.000 0.000 3/25920 400.0 3.444 3.444 3.444 -0.000 -0.000 0.000 3/25920 410.0 3.354 3.354 3.354 -0.000 -0.000 0.000 3/25920 420.0 3.269 3.269 3.269 -0.000 -0.000 0.000 3/25920 430.0 3.189 3.189 3.189 -0.000 -0.000 0.000 3/25920 440.0 3.112 3.112 3.112 -0.000 -0.000 0.000 3/25920 450.0 3.039 3.039 3.039 -0.000 -0.000 0.000 3/25920 460.0 2.970 2.970 2.970 -0.000 -0.000 0.000 3/25920 470.0 2.904 2.904 2.904 -0.000 -0.000 0.000 3/25920 480.0 2.841 2.841 2.841 -0.000 -0.000 0.000 3/25920 490.0 2.780 2.780 2.780 -0.000 -0.000 0.000 3/25920 500.0 2.722 2.722 2.722 -0.000 -0.000 0.000 3/25920 510.0 2.667 2.667 2.667 -0.000 -0.000 0.000 3/25920 520.0 2.614 2.614 2.614 -0.000 -0.000 0.000 3/25920 530.0 2.563 2.563 2.563 -0.000 -0.000 0.000 3/25920 540.0 2.514 2.514 2.514 -0.000 -0.000 0.000 3/25920 550.0 2.467 2.467 2.467 -0.000 -0.000 0.000 3/25920 560.0 2.422 2.422 2.422 -0.000 -0.000 0.000 3/25920 570.0 2.378 2.378 2.378 -0.000 -0.000 0.000 3/25920 580.0 2.336 2.336 2.336 -0.000 -0.000 0.000 3/25920 590.0 2.295 2.295 2.295 -0.000 -0.000 0.000 3/25920 600.0 2.256 2.256 2.256 -0.000 -0.000 0.000 3/25920 610.0 2.219 2.219 2.219 -0.000 -0.000 0.000 3/25920 620.0 2.182 2.182 2.182 -0.000 -0.000 0.000 3/25920 630.0 2.147 2.147 2.147 -0.000 -0.000 0.000 3/25920 640.0 2.113 2.113 2.113 -0.000 -0.000 0.000 3/25920 650.0 2.080 2.080 2.080 -0.000 -0.000 0.000 3/25920 660.0 2.048 2.048 2.048 -0.000 -0.000 0.000 3/25920 670.0 2.017 2.017 2.017 -0.000 -0.000 0.000 3/25920 680.0 1.987 1.987 1.987 -0.000 -0.000 0.000 3/25920 690.0 1.957 1.957 1.957 -0.000 -0.000 0.000 3/25920 700.0 1.929 1.929 1.929 -0.000 -0.000 0.000 3/25920 710.0 1.902 1.902 1.902 -0.000 -0.000 0.000 3/25920 720.0 1.875 1.875 1.875 -0.000 -0.000 0.000 3/25920 730.0 1.849 1.849 1.849 -0.000 -0.000 0.000 3/25920 740.0 1.824 1.824 1.824 -0.000 -0.000 0.000 3/25920 750.0 1.799 1.799 1.799 -0.000 -0.000 0.000 3/25920 760.0 1.775 1.775 1.775 -0.000 -0.000 0.000 3/25920 770.0 1.752 1.752 1.752 -0.000 -0.000 0.000 3/25920 780.0 1.730 1.730 1.730 -0.000 -0.000 0.000 3/25920 790.0 1.708 1.708 1.708 -0.000 -0.000 0.000 3/25920 800.0 1.686 1.686 1.686 -0.000 -0.000 0.000 3/25920 810.0 1.665 1.665 1.665 -0.000 -0.000 0.000 3/25920 820.0 1.645 1.645 1.645 -0.000 -0.000 0.000 3/25920 830.0 1.625 1.625 1.625 -0.000 -0.000 0.000 3/25920 840.0 1.605 1.605 1.605 -0.000 -0.000 0.000 3/25920 850.0 1.586 1.586 1.586 -0.000 -0.000 0.000 3/25920 860.0 1.568 1.568 1.568 -0.000 -0.000 0.000 3/25920 870.0 1.550 1.550 1.550 -0.000 -0.000 0.000 3/25920 880.0 1.532 1.532 1.532 -0.000 -0.000 0.000 3/25920 890.0 1.515 1.515 1.515 -0.000 -0.000 0.000 3/25920 900.0 1.498 1.498 1.498 -0.000 -0.000 0.000 3/25920 910.0 1.482 1.482 1.482 -0.000 -0.000 0.000 3/25920 920.0 1.466 1.466 1.466 -0.000 -0.000 0.000 3/25920 930.0 1.450 1.450 1.450 -0.000 -0.000 0.000 3/25920 940.0 1.434 1.434 1.434 -0.000 -0.000 0.000 3/25920 950.0 1.419 1.419 1.419 -0.000 -0.000 0.000 3/25920 960.0 1.404 1.404 1.404 -0.000 -0.000 0.000 3/25920 970.0 1.390 1.390 1.390 -0.000 -0.000 0.000 3/25920 980.0 1.376 1.376 1.376 -0.000 -0.000 0.000 3/25920 990.0 1.362 1.362 1.362 -0.000 -0.000 0.000 3/25920 1000.0 1.348 1.348 1.348 -0.000 -0.000 0.000 3/25920 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:11:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|