----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:38:49]------------------------- Compiled with OpenMP support (max 48 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 -6.185888365000000 6.185888365000000 6.185888365000000 b 6.185888365000000 -6.185888365000000 6.185888365000000 c 6.185888365000000 6.185888365000000 -6.185888365000000 Atomic positions (fractional): *1 S 0.22174295924138 0.27759764275483 0.73262678930553 32.065 2 S 0.45502914655070 0.22240235724517 0.44414531648655 32.065 3 S 0.27825704075862 0.01088383006415 0.05585468351345 32.065 4 S 0.27759764275483 0.73262678930553 0.22174295924138 32.065 5 S 0.05585468351345 0.27825704075862 0.01088383006415 32.065 6 S 0.44414531648655 0.45502914655070 0.22240235724517 32.065 7 S 0.01088383006415 0.05585468351345 0.27825704075862 32.065 8 S 0.76737321069447 0.04497085344930 0.48911616993585 32.065 9 S 0.48911616993585 0.76737321069447 0.04497085344930 32.065 10 S 0.73262678930553 0.22174295924138 0.27759764275483 32.065 11 S 0.22240235724517 0.44414531648655 0.45502914655070 32.065 12 S 0.04497085344930 0.48911616993585 0.76737321069447 32.065 13 S 0.77825704075862 0.72240235724517 0.26737321069446 32.065 14 S 0.54497085344930 0.77759764275483 0.55585468351345 32.065 15 S 0.72174295924138 0.98911616993585 0.94414531648655 32.065 16 S 0.72240235724517 0.26737321069446 0.77825704075862 32.065 17 S 0.95502914655070 0.51088383006415 0.23262678930553 32.065 18 S 0.77759764275483 0.55585468351345 0.54497085344930 32.065 19 S 0.26737321069447 0.77825704075862 0.72240235724517 32.065 20 S 0.51088383006415 0.23262678930553 0.95502914655070 32.065 21 S 0.23262678930553 0.95502914655070 0.51088383006415 32.065 22 S 0.98911616993585 0.94414531648655 0.72174295924138 32.065 23 S 0.55585468351345 0.54497085344930 0.77759764275483 32.065 24 S 0.94414531648655 0.72174295924138 0.98911616993585 32.065 *25 Tm 0.25000000000000 0.20034013326371 0.95034013326371 168.934 26 Tm 0.20034013326371 0.95034013326371 0.25000000000000 168.934 27 Tm 0.54965986673629 0.75000000000000 0.29965986673629 168.934 28 Tm 0.95034013326371 0.25000000000000 0.20034013326371 168.934 29 Tm 0.29965986673629 0.54965986673629 0.75000000000000 168.934 30 Tm 0.75000000000000 0.29965986673629 0.54965986673629 168.934 31 Tm 0.75000000000000 0.79965986673629 0.04965986673629 168.934 32 Tm 0.79965986673629 0.04965986673629 0.75000000000000 168.934 33 Tm 0.45034013326371 0.25000000000000 0.70034013326371 168.934 34 Tm 0.04965986673629 0.75000000000000 0.79965986673629 168.934 35 Tm 0.70034013326371 0.45034013326371 0.25000000000000 168.934 36 Tm 0.25000000000000 0.70034013326371 0.45034013326371 168.934 *37 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 38 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 39 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 40 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.371776730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.371776730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.371776730000001 Atomic positions (fractional): *1 S 0.39424073640949 0.33838605289604 0.88335690634534 32.065 > 1 2 S 0.60575926359051 0.83838605289604 0.61664309365466 32.065 > 2 3 S 0.39424073640949 0.66161394710396 0.61664309365466 32.065 > 3 4 S 0.33838605289604 0.88335690634534 0.39424073640949 32.065 > 4 5 S 0.11664309365466 0.89424073640949 0.16161394710396 32.065 > 5 6 S 0.11664309365466 0.10575926359051 0.33838605289604 32.065 > 6 7 S 0.16161394710396 0.11664309365466 0.89424073640949 32.065 > 7 8 S 0.38335690634534 0.10575926359051 0.66161394710396 32.065 > 8 9 S 0.16161394710396 0.88335690634534 0.60575926359051 32.065 > 9 10 S 0.38335690634534 0.89424073640949 0.83838605289604 32.065 > 10 11 S 0.33838605289604 0.11664309365466 0.10575926359051 32.065 > 11 12 S 0.60575926359051 0.16161394710396 0.88335690634534 32.065 > 12 13 S 0.10575926359051 0.16161394710396 0.61664309365466 32.065 > 13 14 S 0.89424073640949 0.66161394710396 0.88335690634534 32.065 > 14 15 S 0.10575926359051 0.83838605289604 0.88335690634534 32.065 > 15 16 S 0.16161394710396 0.61664309365466 0.10575926359051 32.065 > 16 17 S 0.89424073640949 0.33838605289604 0.61664309365466 32.065 > 17 18 S 0.16161394710396 0.38335690634534 0.39424073640949 32.065 > 18 19 S 0.11664309365466 0.60575926359051 0.66161394710396 32.065 > 19 20 S 0.33838605289604 0.61664309365466 0.89424073640949 32.065 > 20 21 S 0.11664309365466 0.39424073640949 0.83838605289604 32.065 > 21 22 S 0.33838605289604 0.38335690634534 0.60575926359051 32.065 > 22 23 S 0.38335690634534 0.39424073640949 0.16161394710396 32.065 > 23 24 S 0.38335690634534 0.60575926359051 0.33838605289604 32.065 > 24 25 S 0.89424073640949 0.83838605289604 0.38335690634534 32.065 > 1 26 S 0.10575926359051 0.33838605289604 0.11664309365466 32.065 > 2 27 S 0.89424073640949 0.16161394710396 0.11664309365466 32.065 > 3 28 S 0.83838605289604 0.38335690634534 0.89424073640949 32.065 > 4 29 S 0.61664309365466 0.39424073640949 0.66161394710396 32.065 > 5 30 S 0.61664309365466 0.60575926359051 0.83838605289604 32.065 > 6 31 S 0.66161394710396 0.61664309365466 0.39424073640949 32.065 > 7 32 S 0.88335690634534 0.60575926359051 0.16161394710396 32.065 > 8 33 S 0.66161394710396 0.38335690634534 0.10575926359051 32.065 > 9 34 S 0.88335690634534 0.39424073640949 0.33838605289604 32.065 > 10 35 S 0.83838605289604 0.61664309365466 0.60575926359051 32.065 > 11 36 S 0.10575926359051 0.66161394710396 0.38335690634534 32.065 > 12 37 S 0.60575926359051 0.66161394710396 0.11664309365466 32.065 > 13 38 S 0.39424073640949 0.16161394710396 0.38335690634534 32.065 > 14 39 S 0.60575926359051 0.33838605289604 0.38335690634534 32.065 > 15 40 S 0.66161394710396 0.11664309365466 0.60575926359051 32.065 > 16 41 S 0.39424073640949 0.83838605289604 0.11664309365466 32.065 > 17 42 S 0.66161394710396 0.88335690634534 0.89424073640949 32.065 > 18 43 S 0.61664309365466 0.10575926359051 0.16161394710396 32.065 > 19 44 S 0.83838605289604 0.11664309365466 0.39424073640949 32.065 > 20 45 S 0.61664309365466 0.89424073640949 0.33838605289604 32.065 > 21 46 S 0.83838605289604 0.88335690634534 0.10575926359051 32.065 > 22 47 S 0.88335690634534 0.89424073640949 0.66161394710396 32.065 > 23 48 S 0.88335690634534 0.10575926359051 0.83838605289604 32.065 > 24 *49 Tm 0.45034013326371 0.50000000000000 0.75000000000000 168.934 > 25 50 Tm 0.00000000000000 0.25000000000000 0.95034013326371 168.934 > 26 51 Tm 0.25000000000000 0.04965986673629 0.50000000000000 168.934 > 27 52 Tm 0.75000000000000 0.45034013326371 0.50000000000000 168.934 > 28 53 Tm 0.50000000000000 0.25000000000000 0.04965986673629 168.934 > 29 54 Tm 0.54965986673629 0.00000000000000 0.75000000000000 168.934 > 30 55 Tm 0.04965986673629 0.00000000000000 0.75000000000000 168.934 > 31 56 Tm 0.50000000000000 0.25000000000000 0.54965986673629 168.934 > 32 57 Tm 0.25000000000000 0.45034013326371 0.00000000000000 168.934 > 33 58 Tm 0.75000000000000 0.04965986673629 0.00000000000000 168.934 > 34 59 Tm 0.00000000000000 0.25000000000000 0.45034013326371 168.934 > 35 60 Tm 0.95034013326371 0.50000000000000 0.75000000000000 168.934 > 36 *61 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 37 62 Tm 0.25000000000000 0.75000000000000 0.75000000000000 168.934 > 38 63 Tm 0.25000000000000 0.25000000000000 0.25000000000000 168.934 > 39 64 Tm 0.75000000000000 0.25000000000000 0.75000000000000 168.934 > 40 65 Tm 0.95034013326371 0.00000000000000 0.25000000000000 168.934 > 25 66 Tm 0.50000000000000 0.75000000000000 0.45034013326371 168.934 > 26 67 Tm 0.75000000000000 0.54965986673629 0.00000000000000 168.934 > 27 68 Tm 0.25000000000000 0.95034013326371 0.00000000000000 168.934 > 28 69 Tm 0.00000000000000 0.75000000000000 0.54965986673629 168.934 > 29 70 Tm 0.04965986673629 0.50000000000000 0.25000000000000 168.934 > 30 71 Tm 0.54965986673629 0.50000000000000 0.25000000000000 168.934 > 31 72 Tm 0.00000000000000 0.75000000000000 0.04965986673629 168.934 > 32 73 Tm 0.75000000000000 0.95034013326371 0.50000000000000 168.934 > 33 74 Tm 0.25000000000000 0.54965986673629 0.50000000000000 168.934 > 34 75 Tm 0.50000000000000 0.75000000000000 0.95034013326371 168.934 > 35 76 Tm 0.45034013326371 0.00000000000000 0.25000000000000 168.934 > 36 77 Tm 0.75000000000000 0.75000000000000 0.25000000000000 168.934 > 37 78 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 38 79 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 39 80 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.371776730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.371776730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.371776730000001 Atomic positions (fractional): *1 S 0.39424073640949 0.33838605289604 0.88335690634534 32.065 > 1 2 S 0.60575926359051 0.83838605289604 0.61664309365466 32.065 > 2 3 S 0.39424073640949 0.66161394710396 0.61664309365466 32.065 > 3 4 S 0.33838605289604 0.88335690634534 0.39424073640949 32.065 > 4 5 S 0.11664309365466 0.89424073640949 0.16161394710396 32.065 > 5 6 S 0.11664309365466 0.10575926359051 0.33838605289604 32.065 > 6 7 S 0.16161394710396 0.11664309365466 0.89424073640949 32.065 > 7 8 S 0.38335690634534 0.10575926359051 0.66161394710396 32.065 > 8 9 S 0.16161394710396 0.88335690634534 0.60575926359051 32.065 > 9 10 S 0.38335690634534 0.89424073640949 0.83838605289604 32.065 > 10 11 S 0.33838605289604 0.11664309365466 0.10575926359051 32.065 > 11 12 S 0.60575926359051 0.16161394710396 0.88335690634534 32.065 > 12 13 S 0.10575926359051 0.16161394710396 0.61664309365466 32.065 > 13 14 S 0.89424073640949 0.66161394710396 0.88335690634534 32.065 > 14 15 S 0.10575926359051 0.83838605289604 0.88335690634534 32.065 > 15 16 S 0.16161394710396 0.61664309365466 0.10575926359051 32.065 > 16 17 S 0.89424073640949 0.33838605289604 0.61664309365466 32.065 > 17 18 S 0.16161394710396 0.38335690634534 0.39424073640949 32.065 > 18 19 S 0.11664309365466 0.60575926359051 0.66161394710396 32.065 > 19 20 S 0.33838605289604 0.61664309365466 0.89424073640949 32.065 > 20 21 S 0.11664309365466 0.39424073640949 0.83838605289604 32.065 > 21 22 S 0.33838605289604 0.38335690634534 0.60575926359051 32.065 > 22 23 S 0.38335690634534 0.39424073640949 0.16161394710396 32.065 > 23 24 S 0.38335690634534 0.60575926359051 0.33838605289604 32.065 > 24 25 S 0.89424073640949 0.83838605289604 0.38335690634534 32.065 > 1 26 S 0.10575926359051 0.33838605289604 0.11664309365466 32.065 > 2 27 S 0.89424073640949 0.16161394710396 0.11664309365466 32.065 > 3 28 S 0.83838605289604 0.38335690634534 0.89424073640949 32.065 > 4 29 S 0.61664309365466 0.39424073640949 0.66161394710396 32.065 > 5 30 S 0.61664309365466 0.60575926359051 0.83838605289604 32.065 > 6 31 S 0.66161394710396 0.61664309365466 0.39424073640949 32.065 > 7 32 S 0.88335690634534 0.60575926359051 0.16161394710396 32.065 > 8 33 S 0.66161394710396 0.38335690634534 0.10575926359051 32.065 > 9 34 S 0.88335690634534 0.39424073640949 0.33838605289604 32.065 > 10 35 S 0.83838605289604 0.61664309365466 0.60575926359051 32.065 > 11 36 S 0.10575926359051 0.66161394710396 0.38335690634534 32.065 > 12 37 S 0.60575926359051 0.66161394710396 0.11664309365466 32.065 > 13 38 S 0.39424073640949 0.16161394710396 0.38335690634534 32.065 > 14 39 S 0.60575926359051 0.33838605289604 0.38335690634534 32.065 > 15 40 S 0.66161394710396 0.11664309365466 0.60575926359051 32.065 > 16 41 S 0.39424073640949 0.83838605289604 0.11664309365466 32.065 > 17 42 S 0.66161394710396 0.88335690634534 0.89424073640949 32.065 > 18 43 S 0.61664309365466 0.10575926359051 0.16161394710396 32.065 > 19 44 S 0.83838605289604 0.11664309365466 0.39424073640949 32.065 > 20 45 S 0.61664309365466 0.89424073640949 0.33838605289604 32.065 > 21 46 S 0.83838605289604 0.88335690634534 0.10575926359051 32.065 > 22 47 S 0.88335690634534 0.89424073640949 0.66161394710396 32.065 > 23 48 S 0.88335690634534 0.10575926359051 0.83838605289604 32.065 > 24 *49 Tm 0.45034013326371 0.50000000000000 0.75000000000000 168.934 > 25 50 Tm 0.00000000000000 0.25000000000000 0.95034013326371 168.934 > 26 51 Tm 0.25000000000000 0.04965986673629 0.50000000000000 168.934 > 27 52 Tm 0.75000000000000 0.45034013326371 0.50000000000000 168.934 > 28 53 Tm 0.50000000000000 0.25000000000000 0.04965986673629 168.934 > 29 54 Tm 0.54965986673629 0.00000000000000 0.75000000000000 168.934 > 30 55 Tm 0.04965986673629 0.00000000000000 0.75000000000000 168.934 > 31 56 Tm 0.50000000000000 0.25000000000000 0.54965986673629 168.934 > 32 57 Tm 0.25000000000000 0.45034013326371 0.00000000000000 168.934 > 33 58 Tm 0.75000000000000 0.04965986673629 0.00000000000000 168.934 > 34 59 Tm 0.00000000000000 0.25000000000000 0.45034013326371 168.934 > 35 60 Tm 0.95034013326371 0.50000000000000 0.75000000000000 168.934 > 36 *61 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 37 62 Tm 0.25000000000000 0.75000000000000 0.75000000000000 168.934 > 38 63 Tm 0.25000000000000 0.25000000000000 0.25000000000000 168.934 > 39 64 Tm 0.75000000000000 0.25000000000000 0.75000000000000 168.934 > 40 65 Tm 0.95034013326371 0.00000000000000 0.25000000000000 168.934 > 25 66 Tm 0.50000000000000 0.75000000000000 0.45034013326371 168.934 > 26 67 Tm 0.75000000000000 0.54965986673629 0.00000000000000 168.934 > 27 68 Tm 0.25000000000000 0.95034013326371 0.00000000000000 168.934 > 28 69 Tm 0.00000000000000 0.75000000000000 0.54965986673629 168.934 > 29 70 Tm 0.04965986673629 0.50000000000000 0.25000000000000 168.934 > 30 71 Tm 0.54965986673629 0.50000000000000 0.25000000000000 168.934 > 31 72 Tm 0.00000000000000 0.75000000000000 0.04965986673629 168.934 > 32 73 Tm 0.75000000000000 0.95034013326371 0.50000000000000 168.934 > 33 74 Tm 0.25000000000000 0.54965986673629 0.50000000000000 168.934 > 34 75 Tm 0.50000000000000 0.75000000000000 0.95034013326371 168.934 > 35 76 Tm 0.45034013326371 0.00000000000000 0.25000000000000 168.934 > 36 77 Tm 0.75000000000000 0.75000000000000 0.25000000000000 168.934 > 37 78 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 38 79 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 39 80 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3117214 0.0000000 0.0000000 0.0000000 6.3117214 0.0000000 0.0000000 0.0000000 6.3117214 -------------------------- Born effective charges -------------------------- 1 S -2.2419517 0.1194869 -0.5184929 0.0499020 -2.3202850 0.3263253 -0.1603479 0.1596955 -2.8787949 2 S -2.2419517 -0.1194869 -0.5184929 -0.0499020 -2.3202850 -0.3263253 -0.1603479 -0.1596955 -2.8787949 3 S -2.2419517 -0.1194869 0.5184929 -0.0499020 -2.3202850 0.3263253 0.1603479 0.1596955 -2.8787949 4 S -2.3202850 0.3263253 0.0499020 0.1596955 -2.8787949 -0.1603479 0.1194869 -0.5184929 -2.2419517 5 S -2.8787949 0.1603479 0.1596955 0.5184929 -2.2419517 -0.1194869 0.3263253 -0.0499020 -2.3202850 6 S -2.8787949 -0.1603479 -0.1596955 -0.5184929 -2.2419517 -0.1194869 -0.3263253 -0.0499020 -2.3202850 7 S -2.3202850 0.3263253 -0.0499020 0.1596955 -2.8787949 0.1603479 -0.1194869 0.5184929 -2.2419517 8 S -2.8787949 0.1603479 -0.1596955 0.5184929 -2.2419517 0.1194869 -0.3263253 0.0499020 -2.3202850 9 S -2.3202850 -0.3263253 0.0499020 -0.1596955 -2.8787949 0.1603479 0.1194869 0.5184929 -2.2419517 10 S -2.8787949 -0.1603479 0.1596955 -0.5184929 -2.2419517 0.1194869 0.3263253 0.0499020 -2.3202850 11 S -2.3202850 -0.3263253 -0.0499020 -0.1596955 -2.8787949 -0.1603479 -0.1194869 -0.5184929 -2.2419517 12 S -2.2419517 0.1194869 0.5184929 0.0499020 -2.3202850 -0.3263253 0.1603479 -0.1596955 -2.8787949 13 S -2.2419517 0.1194869 -0.5184929 0.0499020 -2.3202850 0.3263253 -0.1603479 0.1596955 -2.8787949 14 S -2.2419517 -0.1194869 -0.5184929 -0.0499020 -2.3202850 -0.3263253 -0.1603479 -0.1596955 -2.8787949 15 S -2.2419517 -0.1194869 0.5184929 -0.0499020 -2.3202850 0.3263253 0.1603479 0.1596955 -2.8787949 16 S -2.3202850 0.3263253 0.0499020 0.1596955 -2.8787949 -0.1603479 0.1194869 -0.5184929 -2.2419517 17 S -2.2419517 0.1194869 0.5184929 0.0499020 -2.3202850 -0.3263253 0.1603479 -0.1596955 -2.8787949 18 S -2.3202850 -0.3263253 -0.0499020 -0.1596955 -2.8787949 -0.1603479 -0.1194869 -0.5184929 -2.2419517 19 S -2.8787949 -0.1603479 0.1596955 -0.5184929 -2.2419517 0.1194869 0.3263253 0.0499020 -2.3202850 20 S -2.3202850 -0.3263253 0.0499020 -0.1596955 -2.8787949 0.1603479 0.1194869 0.5184929 -2.2419517 21 S -2.8787949 0.1603479 -0.1596955 0.5184929 -2.2419517 0.1194869 -0.3263253 0.0499020 -2.3202850 22 S -2.3202850 0.3263253 -0.0499020 0.1596955 -2.8787949 0.1603479 -0.1194869 0.5184929 -2.2419517 23 S -2.8787949 -0.1603479 -0.1596955 -0.5184929 -2.2419517 -0.1194869 -0.3263253 -0.0499020 -2.3202850 24 S -2.8787949 0.1603479 0.1596955 0.5184929 -2.2419517 -0.1194869 0.3263253 -0.0499020 -2.3202850 25 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 26 Tm 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 27 Tm 3.5024000 -0.0000000 -0.3343774 0.0000000 3.3532774 0.0000000 -0.7771150 0.0000000 4.2862624 28 Tm 3.5024000 -0.0000000 0.3343774 0.0000000 3.3532774 0.0000000 0.7771150 0.0000000 4.2862624 29 Tm 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 30 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 31 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 32 Tm 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 33 Tm 3.5024000 -0.0000000 -0.3343774 0.0000000 3.3532774 0.0000000 -0.7771150 0.0000000 4.2862624 34 Tm 3.5024000 -0.0000000 0.3343774 0.0000000 3.3532774 0.0000000 0.7771150 0.0000000 4.2862624 35 Tm 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 36 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 37 Tm 3.7401236 0.4553500 -0.7247669 0.7247669 3.7401236 0.4553500 -0.4553500 0.7247669 3.7401236 38 Tm 3.7401236 -0.4553500 0.7247669 -0.7247669 3.7401236 0.4553500 0.4553500 0.7247669 3.7401236 39 Tm 3.7401236 -0.4553500 -0.7247669 -0.7247669 3.7401236 -0.4553500 -0.4553500 -0.7247669 3.7401236 40 Tm 3.7401236 0.4553500 0.7247669 0.7247669 3.7401236 -0.4553500 0.4553500 -0.7247669 3.7401236 ---------------------------------------------------------------------------- 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): 0.001 Solver_block: 100 / 240 - Time: 0.320 Solver_block: 200 / 240 - Time: 0.330 Solver_block: 240 / 240 - Time: 0.146 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.803 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:38:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:38:56]------------------------- Compiled with OpenMP support (max 48 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 -6.185888365000000 6.185888365000000 6.185888365000000 b 6.185888365000000 -6.185888365000000 6.185888365000000 c 6.185888365000000 6.185888365000000 -6.185888365000000 Atomic positions (fractional): 1 S 0.22174295924138 0.27759764275483 0.73262678930553 32.065 2 S 0.45502914655070 0.22240235724517 0.44414531648655 32.065 3 S 0.27825704075862 0.01088383006415 0.05585468351345 32.065 4 S 0.27759764275483 0.73262678930553 0.22174295924138 32.065 5 S 0.05585468351345 0.27825704075862 0.01088383006415 32.065 6 S 0.44414531648655 0.45502914655070 0.22240235724517 32.065 7 S 0.01088383006415 0.05585468351345 0.27825704075862 32.065 8 S 0.76737321069447 0.04497085344930 0.48911616993585 32.065 9 S 0.48911616993585 0.76737321069447 0.04497085344930 32.065 10 S 0.73262678930553 0.22174295924138 0.27759764275483 32.065 11 S 0.22240235724517 0.44414531648655 0.45502914655070 32.065 12 S 0.04497085344930 0.48911616993585 0.76737321069447 32.065 13 S 0.77825704075862 0.72240235724517 0.26737321069446 32.065 14 S 0.54497085344930 0.77759764275483 0.55585468351345 32.065 15 S 0.72174295924138 0.98911616993585 0.94414531648655 32.065 16 S 0.72240235724517 0.26737321069446 0.77825704075862 32.065 17 S 0.95502914655070 0.51088383006415 0.23262678930553 32.065 18 S 0.77759764275483 0.55585468351345 0.54497085344930 32.065 19 S 0.26737321069447 0.77825704075862 0.72240235724517 32.065 20 S 0.51088383006415 0.23262678930553 0.95502914655070 32.065 21 S 0.23262678930553 0.95502914655070 0.51088383006415 32.065 22 S 0.98911616993585 0.94414531648655 0.72174295924138 32.065 23 S 0.55585468351345 0.54497085344930 0.77759764275483 32.065 24 S 0.94414531648655 0.72174295924138 0.98911616993585 32.065 25 Tm 0.25000000000000 0.20034013326371 0.95034013326371 168.934 26 Tm 0.20034013326371 0.95034013326371 0.25000000000000 168.934 27 Tm 0.54965986673629 0.75000000000000 0.29965986673629 168.934 28 Tm 0.95034013326371 0.25000000000000 0.20034013326371 168.934 29 Tm 0.29965986673629 0.54965986673629 0.75000000000000 168.934 30 Tm 0.75000000000000 0.29965986673629 0.54965986673629 168.934 31 Tm 0.75000000000000 0.79965986673629 0.04965986673629 168.934 32 Tm 0.79965986673629 0.04965986673629 0.75000000000000 168.934 33 Tm 0.45034013326371 0.25000000000000 0.70034013326371 168.934 34 Tm 0.04965986673629 0.75000000000000 0.79965986673629 168.934 35 Tm 0.70034013326371 0.45034013326371 0.25000000000000 168.934 36 Tm 0.25000000000000 0.70034013326371 0.45034013326371 168.934 37 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 38 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 39 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 40 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.371776730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.371776730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.371776730000001 Atomic positions (fractional): 1 S 0.39424073640949 0.33838605289604 0.88335690634534 32.065 > 1 2 S 0.60575926359051 0.83838605289604 0.61664309365466 32.065 > 2 3 S 0.39424073640949 0.66161394710396 0.61664309365466 32.065 > 3 4 S 0.33838605289604 0.88335690634534 0.39424073640949 32.065 > 4 5 S 0.11664309365466 0.89424073640949 0.16161394710396 32.065 > 5 6 S 0.11664309365466 0.10575926359051 0.33838605289604 32.065 > 6 7 S 0.16161394710396 0.11664309365466 0.89424073640949 32.065 > 7 8 S 0.38335690634534 0.10575926359051 0.66161394710396 32.065 > 8 9 S 0.16161394710396 0.88335690634534 0.60575926359051 32.065 > 9 10 S 0.38335690634534 0.89424073640949 0.83838605289604 32.065 > 10 11 S 0.33838605289604 0.11664309365466 0.10575926359051 32.065 > 11 12 S 0.60575926359051 0.16161394710396 0.88335690634534 32.065 > 12 13 S 0.10575926359051 0.16161394710396 0.61664309365466 32.065 > 13 14 S 0.89424073640949 0.66161394710396 0.88335690634534 32.065 > 14 15 S 0.10575926359051 0.83838605289604 0.88335690634534 32.065 > 15 16 S 0.16161394710396 0.61664309365466 0.10575926359051 32.065 > 16 17 S 0.89424073640949 0.33838605289604 0.61664309365466 32.065 > 17 18 S 0.16161394710396 0.38335690634534 0.39424073640949 32.065 > 18 19 S 0.11664309365466 0.60575926359051 0.66161394710396 32.065 > 19 20 S 0.33838605289604 0.61664309365466 0.89424073640949 32.065 > 20 21 S 0.11664309365466 0.39424073640949 0.83838605289604 32.065 > 21 22 S 0.33838605289604 0.38335690634534 0.60575926359051 32.065 > 22 23 S 0.38335690634534 0.39424073640949 0.16161394710396 32.065 > 23 24 S 0.38335690634534 0.60575926359051 0.33838605289604 32.065 > 24 25 S 0.89424073640949 0.83838605289604 0.38335690634534 32.065 > 1 26 S 0.10575926359051 0.33838605289604 0.11664309365466 32.065 > 2 27 S 0.89424073640949 0.16161394710396 0.11664309365466 32.065 > 3 28 S 0.83838605289604 0.38335690634534 0.89424073640949 32.065 > 4 29 S 0.61664309365466 0.39424073640949 0.66161394710396 32.065 > 5 30 S 0.61664309365466 0.60575926359051 0.83838605289604 32.065 > 6 31 S 0.66161394710396 0.61664309365466 0.39424073640949 32.065 > 7 32 S 0.88335690634534 0.60575926359051 0.16161394710396 32.065 > 8 33 S 0.66161394710396 0.38335690634534 0.10575926359051 32.065 > 9 34 S 0.88335690634534 0.39424073640949 0.33838605289604 32.065 > 10 35 S 0.83838605289604 0.61664309365466 0.60575926359051 32.065 > 11 36 S 0.10575926359051 0.66161394710396 0.38335690634534 32.065 > 12 37 S 0.60575926359051 0.66161394710396 0.11664309365466 32.065 > 13 38 S 0.39424073640949 0.16161394710396 0.38335690634534 32.065 > 14 39 S 0.60575926359051 0.33838605289604 0.38335690634534 32.065 > 15 40 S 0.66161394710396 0.11664309365466 0.60575926359051 32.065 > 16 41 S 0.39424073640949 0.83838605289604 0.11664309365466 32.065 > 17 42 S 0.66161394710396 0.88335690634534 0.89424073640949 32.065 > 18 43 S 0.61664309365466 0.10575926359051 0.16161394710396 32.065 > 19 44 S 0.83838605289604 0.11664309365466 0.39424073640949 32.065 > 20 45 S 0.61664309365466 0.89424073640949 0.33838605289604 32.065 > 21 46 S 0.83838605289604 0.88335690634534 0.10575926359051 32.065 > 22 47 S 0.88335690634534 0.89424073640949 0.66161394710396 32.065 > 23 48 S 0.88335690634534 0.10575926359051 0.83838605289604 32.065 > 24 49 Tm 0.45034013326371 0.50000000000000 0.75000000000000 168.934 > 49 50 Tm 0.00000000000000 0.25000000000000 0.95034013326371 168.934 > 50 51 Tm 0.25000000000000 0.04965986673629 0.50000000000000 168.934 > 51 52 Tm 0.75000000000000 0.45034013326371 0.50000000000000 168.934 > 52 53 Tm 0.50000000000000 0.25000000000000 0.04965986673629 168.934 > 53 54 Tm 0.54965986673629 0.00000000000000 0.75000000000000 168.934 > 54 55 Tm 0.04965986673629 0.00000000000000 0.75000000000000 168.934 > 55 56 Tm 0.50000000000000 0.25000000000000 0.54965986673629 168.934 > 56 57 Tm 0.25000000000000 0.45034013326371 0.00000000000000 168.934 > 57 58 Tm 0.75000000000000 0.04965986673629 0.00000000000000 168.934 > 58 59 Tm 0.00000000000000 0.25000000000000 0.45034013326371 168.934 > 59 60 Tm 0.95034013326371 0.50000000000000 0.75000000000000 168.934 > 60 61 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 61 62 Tm 0.25000000000000 0.75000000000000 0.75000000000000 168.934 > 62 63 Tm 0.25000000000000 0.25000000000000 0.25000000000000 168.934 > 63 64 Tm 0.75000000000000 0.25000000000000 0.75000000000000 168.934 > 64 65 Tm 0.95034013326371 0.00000000000000 0.25000000000000 168.934 > 49 66 Tm 0.50000000000000 0.75000000000000 0.45034013326371 168.934 > 50 67 Tm 0.75000000000000 0.54965986673629 0.00000000000000 168.934 > 51 68 Tm 0.25000000000000 0.95034013326371 0.00000000000000 168.934 > 52 69 Tm 0.00000000000000 0.75000000000000 0.54965986673629 168.934 > 53 70 Tm 0.04965986673629 0.50000000000000 0.25000000000000 168.934 > 54 71 Tm 0.54965986673629 0.50000000000000 0.25000000000000 168.934 > 55 72 Tm 0.00000000000000 0.75000000000000 0.04965986673629 168.934 > 56 73 Tm 0.75000000000000 0.95034013326371 0.50000000000000 168.934 > 57 74 Tm 0.25000000000000 0.54965986673629 0.50000000000000 168.934 > 58 75 Tm 0.50000000000000 0.75000000000000 0.95034013326371 168.934 > 59 76 Tm 0.45034013326371 0.00000000000000 0.25000000000000 168.934 > 60 77 Tm 0.75000000000000 0.75000000000000 0.25000000000000 168.934 > 61 78 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 62 79 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 63 80 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3117214 0.0000000 0.0000000 0.0000000 6.3117214 0.0000000 0.0000000 0.0000000 6.3117214 -------------------------- Born effective charges -------------------------- 1 S -2.2419517 0.1194869 -0.5184929 0.0499020 -2.3202850 0.3263253 -0.1603479 0.1596955 -2.8787949 2 S -2.2419517 -0.1194869 -0.5184929 -0.0499020 -2.3202850 -0.3263253 -0.1603479 -0.1596955 -2.8787949 3 S -2.2419517 -0.1194869 0.5184929 -0.0499020 -2.3202850 0.3263253 0.1603479 0.1596955 -2.8787949 4 S -2.3202850 0.3263253 0.0499020 0.1596955 -2.8787949 -0.1603479 0.1194869 -0.5184929 -2.2419517 5 S -2.8787949 0.1603479 0.1596955 0.5184929 -2.2419517 -0.1194869 0.3263253 -0.0499020 -2.3202850 6 S -2.8787949 -0.1603479 -0.1596955 -0.5184929 -2.2419517 -0.1194869 -0.3263253 -0.0499020 -2.3202850 7 S -2.3202850 0.3263253 -0.0499020 0.1596955 -2.8787949 0.1603479 -0.1194869 0.5184929 -2.2419517 8 S -2.8787949 0.1603479 -0.1596955 0.5184929 -2.2419517 0.1194869 -0.3263253 0.0499020 -2.3202850 9 S -2.3202850 -0.3263253 0.0499020 -0.1596955 -2.8787949 0.1603479 0.1194869 0.5184929 -2.2419517 10 S -2.8787949 -0.1603479 0.1596955 -0.5184929 -2.2419517 0.1194869 0.3263253 0.0499020 -2.3202850 11 S -2.3202850 -0.3263253 -0.0499020 -0.1596955 -2.8787949 -0.1603479 -0.1194869 -0.5184929 -2.2419517 12 S -2.2419517 0.1194869 0.5184929 0.0499020 -2.3202850 -0.3263253 0.1603479 -0.1596955 -2.8787949 13 S -2.2419517 0.1194869 -0.5184929 0.0499020 -2.3202850 0.3263253 -0.1603479 0.1596955 -2.8787949 14 S -2.2419517 -0.1194869 -0.5184929 -0.0499020 -2.3202850 -0.3263253 -0.1603479 -0.1596955 -2.8787949 15 S -2.2419517 -0.1194869 0.5184929 -0.0499020 -2.3202850 0.3263253 0.1603479 0.1596955 -2.8787949 16 S -2.3202850 0.3263253 0.0499020 0.1596955 -2.8787949 -0.1603479 0.1194869 -0.5184929 -2.2419517 17 S -2.2419517 0.1194869 0.5184929 0.0499020 -2.3202850 -0.3263253 0.1603479 -0.1596955 -2.8787949 18 S -2.3202850 -0.3263253 -0.0499020 -0.1596955 -2.8787949 -0.1603479 -0.1194869 -0.5184929 -2.2419517 19 S -2.8787949 -0.1603479 0.1596955 -0.5184929 -2.2419517 0.1194869 0.3263253 0.0499020 -2.3202850 20 S -2.3202850 -0.3263253 0.0499020 -0.1596955 -2.8787949 0.1603479 0.1194869 0.5184929 -2.2419517 21 S -2.8787949 0.1603479 -0.1596955 0.5184929 -2.2419517 0.1194869 -0.3263253 0.0499020 -2.3202850 22 S -2.3202850 0.3263253 -0.0499020 0.1596955 -2.8787949 0.1603479 -0.1194869 0.5184929 -2.2419517 23 S -2.8787949 -0.1603479 -0.1596955 -0.5184929 -2.2419517 -0.1194869 -0.3263253 -0.0499020 -2.3202850 24 S -2.8787949 0.1603479 0.1596955 0.5184929 -2.2419517 -0.1194869 0.3263253 -0.0499020 -2.3202850 25 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 26 Tm 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 27 Tm 3.5024000 -0.0000000 -0.3343774 0.0000000 3.3532774 0.0000000 -0.7771150 0.0000000 4.2862624 28 Tm 3.5024000 -0.0000000 0.3343774 0.0000000 3.3532774 0.0000000 0.7771150 0.0000000 4.2862624 29 Tm 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 30 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 31 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 32 Tm 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 33 Tm 3.5024000 -0.0000000 -0.3343774 0.0000000 3.3532774 0.0000000 -0.7771150 0.0000000 4.2862624 34 Tm 3.5024000 -0.0000000 0.3343774 0.0000000 3.3532774 0.0000000 0.7771150 0.0000000 4.2862624 35 Tm 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 36 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 37 Tm 3.7401236 0.4553500 -0.7247669 0.7247669 3.7401236 0.4553500 -0.4553500 0.7247669 3.7401236 38 Tm 3.7401236 -0.4553500 0.7247669 -0.7247669 3.7401236 0.4553500 0.4553500 0.7247669 3.7401236 39 Tm 3.7401236 -0.4553500 -0.7247669 -0.7247669 3.7401236 -0.4553500 -0.4553500 -0.7247669 3.7401236 40 Tm 3.7401236 0.4553500 0.7247669 0.7247669 3.7401236 -0.4553500 0.4553500 -0.7247669 3.7401236 ---------------------------------------------------------------------------- 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:39:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:39:05]------------------------- Compiled with OpenMP support (max 48 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 -6.185888365000000 6.185888365000000 6.185888365000000 b 6.185888365000000 -6.185888365000000 6.185888365000000 c 6.185888365000000 6.185888365000000 -6.185888365000000 Atomic positions (fractional): 1 S 0.22174295924138 0.27759764275483 0.73262678930553 32.065 2 S 0.45502914655070 0.22240235724517 0.44414531648655 32.065 3 S 0.27825704075862 0.01088383006415 0.05585468351345 32.065 4 S 0.27759764275483 0.73262678930553 0.22174295924138 32.065 5 S 0.05585468351345 0.27825704075862 0.01088383006415 32.065 6 S 0.44414531648655 0.45502914655070 0.22240235724517 32.065 7 S 0.01088383006415 0.05585468351345 0.27825704075862 32.065 8 S 0.76737321069447 0.04497085344930 0.48911616993585 32.065 9 S 0.48911616993585 0.76737321069447 0.04497085344930 32.065 10 S 0.73262678930553 0.22174295924138 0.27759764275483 32.065 11 S 0.22240235724517 0.44414531648655 0.45502914655070 32.065 12 S 0.04497085344930 0.48911616993585 0.76737321069447 32.065 13 S 0.77825704075862 0.72240235724517 0.26737321069446 32.065 14 S 0.54497085344930 0.77759764275483 0.55585468351345 32.065 15 S 0.72174295924138 0.98911616993585 0.94414531648655 32.065 16 S 0.72240235724517 0.26737321069446 0.77825704075862 32.065 17 S 0.95502914655070 0.51088383006415 0.23262678930553 32.065 18 S 0.77759764275483 0.55585468351345 0.54497085344930 32.065 19 S 0.26737321069447 0.77825704075862 0.72240235724517 32.065 20 S 0.51088383006415 0.23262678930553 0.95502914655070 32.065 21 S 0.23262678930553 0.95502914655070 0.51088383006415 32.065 22 S 0.98911616993585 0.94414531648655 0.72174295924138 32.065 23 S 0.55585468351345 0.54497085344930 0.77759764275483 32.065 24 S 0.94414531648655 0.72174295924138 0.98911616993585 32.065 25 Tm 0.25000000000000 0.20034013326371 0.95034013326371 168.934 26 Tm 0.20034013326371 0.95034013326371 0.25000000000000 168.934 27 Tm 0.54965986673629 0.75000000000000 0.29965986673629 168.934 28 Tm 0.95034013326371 0.25000000000000 0.20034013326371 168.934 29 Tm 0.29965986673629 0.54965986673629 0.75000000000000 168.934 30 Tm 0.75000000000000 0.29965986673629 0.54965986673629 168.934 31 Tm 0.75000000000000 0.79965986673629 0.04965986673629 168.934 32 Tm 0.79965986673629 0.04965986673629 0.75000000000000 168.934 33 Tm 0.45034013326371 0.25000000000000 0.70034013326371 168.934 34 Tm 0.04965986673629 0.75000000000000 0.79965986673629 168.934 35 Tm 0.70034013326371 0.45034013326371 0.25000000000000 168.934 36 Tm 0.25000000000000 0.70034013326371 0.45034013326371 168.934 37 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 38 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 39 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 40 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.371776730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.371776730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.371776730000001 Atomic positions (fractional): 1 S 0.39424073640949 0.33838605289604 0.88335690634534 32.065 > 1 2 S 0.60575926359051 0.83838605289604 0.61664309365466 32.065 > 2 3 S 0.39424073640949 0.66161394710396 0.61664309365466 32.065 > 3 4 S 0.33838605289604 0.88335690634534 0.39424073640949 32.065 > 4 5 S 0.11664309365466 0.89424073640949 0.16161394710396 32.065 > 5 6 S 0.11664309365466 0.10575926359051 0.33838605289604 32.065 > 6 7 S 0.16161394710396 0.11664309365466 0.89424073640949 32.065 > 7 8 S 0.38335690634534 0.10575926359051 0.66161394710396 32.065 > 8 9 S 0.16161394710396 0.88335690634534 0.60575926359051 32.065 > 9 10 S 0.38335690634534 0.89424073640949 0.83838605289604 32.065 > 10 11 S 0.33838605289604 0.11664309365466 0.10575926359051 32.065 > 11 12 S 0.60575926359051 0.16161394710396 0.88335690634534 32.065 > 12 13 S 0.10575926359051 0.16161394710396 0.61664309365466 32.065 > 13 14 S 0.89424073640949 0.66161394710396 0.88335690634534 32.065 > 14 15 S 0.10575926359051 0.83838605289604 0.88335690634534 32.065 > 15 16 S 0.16161394710396 0.61664309365466 0.10575926359051 32.065 > 16 17 S 0.89424073640949 0.33838605289604 0.61664309365466 32.065 > 17 18 S 0.16161394710396 0.38335690634534 0.39424073640949 32.065 > 18 19 S 0.11664309365466 0.60575926359051 0.66161394710396 32.065 > 19 20 S 0.33838605289604 0.61664309365466 0.89424073640949 32.065 > 20 21 S 0.11664309365466 0.39424073640949 0.83838605289604 32.065 > 21 22 S 0.33838605289604 0.38335690634534 0.60575926359051 32.065 > 22 23 S 0.38335690634534 0.39424073640949 0.16161394710396 32.065 > 23 24 S 0.38335690634534 0.60575926359051 0.33838605289604 32.065 > 24 25 S 0.89424073640949 0.83838605289604 0.38335690634534 32.065 > 1 26 S 0.10575926359051 0.33838605289604 0.11664309365466 32.065 > 2 27 S 0.89424073640949 0.16161394710396 0.11664309365466 32.065 > 3 28 S 0.83838605289604 0.38335690634534 0.89424073640949 32.065 > 4 29 S 0.61664309365466 0.39424073640949 0.66161394710396 32.065 > 5 30 S 0.61664309365466 0.60575926359051 0.83838605289604 32.065 > 6 31 S 0.66161394710396 0.61664309365466 0.39424073640949 32.065 > 7 32 S 0.88335690634534 0.60575926359051 0.16161394710396 32.065 > 8 33 S 0.66161394710396 0.38335690634534 0.10575926359051 32.065 > 9 34 S 0.88335690634534 0.39424073640949 0.33838605289604 32.065 > 10 35 S 0.83838605289604 0.61664309365466 0.60575926359051 32.065 > 11 36 S 0.10575926359051 0.66161394710396 0.38335690634534 32.065 > 12 37 S 0.60575926359051 0.66161394710396 0.11664309365466 32.065 > 13 38 S 0.39424073640949 0.16161394710396 0.38335690634534 32.065 > 14 39 S 0.60575926359051 0.33838605289604 0.38335690634534 32.065 > 15 40 S 0.66161394710396 0.11664309365466 0.60575926359051 32.065 > 16 41 S 0.39424073640949 0.83838605289604 0.11664309365466 32.065 > 17 42 S 0.66161394710396 0.88335690634534 0.89424073640949 32.065 > 18 43 S 0.61664309365466 0.10575926359051 0.16161394710396 32.065 > 19 44 S 0.83838605289604 0.11664309365466 0.39424073640949 32.065 > 20 45 S 0.61664309365466 0.89424073640949 0.33838605289604 32.065 > 21 46 S 0.83838605289604 0.88335690634534 0.10575926359051 32.065 > 22 47 S 0.88335690634534 0.89424073640949 0.66161394710396 32.065 > 23 48 S 0.88335690634534 0.10575926359051 0.83838605289604 32.065 > 24 49 Tm 0.45034013326371 0.50000000000000 0.75000000000000 168.934 > 49 50 Tm 0.00000000000000 0.25000000000000 0.95034013326371 168.934 > 50 51 Tm 0.25000000000000 0.04965986673629 0.50000000000000 168.934 > 51 52 Tm 0.75000000000000 0.45034013326371 0.50000000000000 168.934 > 52 53 Tm 0.50000000000000 0.25000000000000 0.04965986673629 168.934 > 53 54 Tm 0.54965986673629 0.00000000000000 0.75000000000000 168.934 > 54 55 Tm 0.04965986673629 0.00000000000000 0.75000000000000 168.934 > 55 56 Tm 0.50000000000000 0.25000000000000 0.54965986673629 168.934 > 56 57 Tm 0.25000000000000 0.45034013326371 0.00000000000000 168.934 > 57 58 Tm 0.75000000000000 0.04965986673629 0.00000000000000 168.934 > 58 59 Tm 0.00000000000000 0.25000000000000 0.45034013326371 168.934 > 59 60 Tm 0.95034013326371 0.50000000000000 0.75000000000000 168.934 > 60 61 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 61 62 Tm 0.25000000000000 0.75000000000000 0.75000000000000 168.934 > 62 63 Tm 0.25000000000000 0.25000000000000 0.25000000000000 168.934 > 63 64 Tm 0.75000000000000 0.25000000000000 0.75000000000000 168.934 > 64 65 Tm 0.95034013326371 0.00000000000000 0.25000000000000 168.934 > 49 66 Tm 0.50000000000000 0.75000000000000 0.45034013326371 168.934 > 50 67 Tm 0.75000000000000 0.54965986673629 0.00000000000000 168.934 > 51 68 Tm 0.25000000000000 0.95034013326371 0.00000000000000 168.934 > 52 69 Tm 0.00000000000000 0.75000000000000 0.54965986673629 168.934 > 53 70 Tm 0.04965986673629 0.50000000000000 0.25000000000000 168.934 > 54 71 Tm 0.54965986673629 0.50000000000000 0.25000000000000 168.934 > 55 72 Tm 0.00000000000000 0.75000000000000 0.04965986673629 168.934 > 56 73 Tm 0.75000000000000 0.95034013326371 0.50000000000000 168.934 > 57 74 Tm 0.25000000000000 0.54965986673629 0.50000000000000 168.934 > 58 75 Tm 0.50000000000000 0.75000000000000 0.95034013326371 168.934 > 59 76 Tm 0.45034013326371 0.00000000000000 0.25000000000000 168.934 > 60 77 Tm 0.75000000000000 0.75000000000000 0.25000000000000 168.934 > 61 78 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 62 79 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 63 80 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3117214 0.0000000 0.0000000 0.0000000 6.3117214 0.0000000 0.0000000 0.0000000 6.3117214 -------------------------- Born effective charges -------------------------- 1 S -2.2419517 0.1194869 -0.5184929 0.0499020 -2.3202850 0.3263253 -0.1603479 0.1596955 -2.8787949 2 S -2.2419517 -0.1194869 -0.5184929 -0.0499020 -2.3202850 -0.3263253 -0.1603479 -0.1596955 -2.8787949 3 S -2.2419517 -0.1194869 0.5184929 -0.0499020 -2.3202850 0.3263253 0.1603479 0.1596955 -2.8787949 4 S -2.3202850 0.3263253 0.0499020 0.1596955 -2.8787949 -0.1603479 0.1194869 -0.5184929 -2.2419517 5 S -2.8787949 0.1603479 0.1596955 0.5184929 -2.2419517 -0.1194869 0.3263253 -0.0499020 -2.3202850 6 S -2.8787949 -0.1603479 -0.1596955 -0.5184929 -2.2419517 -0.1194869 -0.3263253 -0.0499020 -2.3202850 7 S -2.3202850 0.3263253 -0.0499020 0.1596955 -2.8787949 0.1603479 -0.1194869 0.5184929 -2.2419517 8 S -2.8787949 0.1603479 -0.1596955 0.5184929 -2.2419517 0.1194869 -0.3263253 0.0499020 -2.3202850 9 S -2.3202850 -0.3263253 0.0499020 -0.1596955 -2.8787949 0.1603479 0.1194869 0.5184929 -2.2419517 10 S -2.8787949 -0.1603479 0.1596955 -0.5184929 -2.2419517 0.1194869 0.3263253 0.0499020 -2.3202850 11 S -2.3202850 -0.3263253 -0.0499020 -0.1596955 -2.8787949 -0.1603479 -0.1194869 -0.5184929 -2.2419517 12 S -2.2419517 0.1194869 0.5184929 0.0499020 -2.3202850 -0.3263253 0.1603479 -0.1596955 -2.8787949 13 S -2.2419517 0.1194869 -0.5184929 0.0499020 -2.3202850 0.3263253 -0.1603479 0.1596955 -2.8787949 14 S -2.2419517 -0.1194869 -0.5184929 -0.0499020 -2.3202850 -0.3263253 -0.1603479 -0.1596955 -2.8787949 15 S -2.2419517 -0.1194869 0.5184929 -0.0499020 -2.3202850 0.3263253 0.1603479 0.1596955 -2.8787949 16 S -2.3202850 0.3263253 0.0499020 0.1596955 -2.8787949 -0.1603479 0.1194869 -0.5184929 -2.2419517 17 S -2.2419517 0.1194869 0.5184929 0.0499020 -2.3202850 -0.3263253 0.1603479 -0.1596955 -2.8787949 18 S -2.3202850 -0.3263253 -0.0499020 -0.1596955 -2.8787949 -0.1603479 -0.1194869 -0.5184929 -2.2419517 19 S -2.8787949 -0.1603479 0.1596955 -0.5184929 -2.2419517 0.1194869 0.3263253 0.0499020 -2.3202850 20 S -2.3202850 -0.3263253 0.0499020 -0.1596955 -2.8787949 0.1603479 0.1194869 0.5184929 -2.2419517 21 S -2.8787949 0.1603479 -0.1596955 0.5184929 -2.2419517 0.1194869 -0.3263253 0.0499020 -2.3202850 22 S -2.3202850 0.3263253 -0.0499020 0.1596955 -2.8787949 0.1603479 -0.1194869 0.5184929 -2.2419517 23 S -2.8787949 -0.1603479 -0.1596955 -0.5184929 -2.2419517 -0.1194869 -0.3263253 -0.0499020 -2.3202850 24 S -2.8787949 0.1603479 0.1596955 0.5184929 -2.2419517 -0.1194869 0.3263253 -0.0499020 -2.3202850 25 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 26 Tm 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 27 Tm 3.5024000 -0.0000000 -0.3343774 0.0000000 3.3532774 0.0000000 -0.7771150 0.0000000 4.2862624 28 Tm 3.5024000 -0.0000000 0.3343774 0.0000000 3.3532774 0.0000000 0.7771150 0.0000000 4.2862624 29 Tm 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 30 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 31 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 32 Tm 4.2862624 0.7771150 0.0000000 0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 33 Tm 3.5024000 -0.0000000 -0.3343774 0.0000000 3.3532774 0.0000000 -0.7771150 0.0000000 4.2862624 34 Tm 3.5024000 -0.0000000 0.3343774 0.0000000 3.3532774 0.0000000 0.7771150 0.0000000 4.2862624 35 Tm 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 0.0000000 0.0000000 0.0000000 3.3532774 36 Tm 3.3532774 -0.0000000 0.0000000 0.0000000 4.2862624 -0.7771150 0.0000000 -0.3343774 3.5024000 37 Tm 3.7401236 0.4553500 -0.7247669 0.7247669 3.7401236 0.4553500 -0.4553500 0.7247669 3.7401236 38 Tm 3.7401236 -0.4553500 0.7247669 -0.7247669 3.7401236 0.4553500 0.4553500 0.7247669 3.7401236 39 Tm 3.7401236 -0.4553500 -0.7247669 -0.7247669 3.7401236 -0.4553500 -0.4553500 -0.7247669 3.7401236 40 Tm 3.7401236 0.4553500 0.7247669 0.7247669 3.7401236 -0.4553500 0.4553500 -0.7247669 3.7401236 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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: 0.42, Number of G-points: 321, Lambda: 0.11 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.021 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.363 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.201 ( 0.000 0.000 0.000) 0.000 7.201 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.637 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.931 ( 0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.444 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.768 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 8.820 ( 0.000 0.000 0.000) 0.000 8.820 ( 0.000 0.000 0.000) 0.000 8.820 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.520 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.805 ( 0.000 0.000 0.000) 0.000 9.805 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.023 ( 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: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( -0.000 15.721 15.828) 22.309 0.484 ( -0.000 17.275 17.073) 24.288 0.792 ( -0.000 28.739 28.793) 40.681 1.490 ( -0.000 0.536 0.792) 0.956 1.613 ( 0.000 -1.208 -1.890) 2.243 1.631 ( 0.000 -1.690 0.859) 1.896 1.644 ( -0.000 1.828 -0.566) 1.913 1.797 ( 0.000 -1.578 -0.663) 1.712 1.812 ( 0.000 -0.245 -1.749) 1.766 1.835 ( -0.000 0.560 1.395) 1.504 1.948 ( 0.000 -2.059 -3.438) 4.007 1.970 ( 0.000 -3.802 0.584) 3.846 1.977 ( -0.000 0.182 -2.234) 2.242 2.034 ( 0.000 -0.404 2.089) 2.127 2.046 ( -0.000 2.379 -1.283) 2.703 2.080 ( -0.000 0.215 0.076) 0.228 2.105 ( -0.000 1.237 2.027) 2.374 2.153 ( -0.000 3.916 3.904) 5.530 2.320 ( 0.000 -7.222 -6.704) 9.854 2.365 ( 0.000 -0.941 -1.280) 1.588 2.393 ( -0.000 0.775 -0.058) 0.777 2.414 ( -0.000 1.137 1.817) 2.143 2.469 ( 0.000 -3.063 -9.183) 9.680 2.493 ( 0.000 -7.355 -1.000) 7.423 2.577 ( 0.000 -8.447 -6.301) 10.538 2.591 ( 0.000 -0.880 -1.441) 1.689 2.749 ( -0.000 2.514 -6.711) 7.167 2.777 ( -0.000 1.835 3.035) 3.547 2.780 ( 0.000 -6.737 -2.506) 7.188 2.945 ( 0.000 -4.004 0.025) 4.004 2.957 ( 0.000 -2.540 2.305) 3.430 3.053 ( -0.000 5.263 -6.226) 8.152 3.135 ( -0.000 2.951 7.126) 7.713 3.283 ( 0.000 -10.759 -10.116) 14.768 3.388 ( 0.000 -3.305 -0.876) 3.419 3.435 ( -0.000 0.032 -1.116) 1.116 3.469 ( -0.000 9.610 0.941) 9.656 3.533 ( -0.000 0.321 5.760) 5.769 3.569 ( 0.000 -3.878 6.079) 7.210 3.578 ( -0.000 2.765 -1.238) 3.030 3.708 ( -0.000 6.687 -3.621) 7.604 3.778 ( -0.000 2.180 8.825) 9.091 3.797 ( -0.000 0.947 2.918) 3.068 3.838 ( -0.000 6.955 4.634) 8.357 3.878 ( -0.000 7.012 6.751) 9.733 4.463 ( 0.000 -5.118 -4.305) 6.688 4.472 ( 0.000 -3.401 -4.545) 5.677 4.492 ( 0.000 -2.788 -2.457) 3.716 5.762 ( 0.000 -0.203 1.883) 1.894 5.773 ( -0.000 2.638 -0.331) 2.659 5.807 ( -0.000 1.317 2.054) 2.440 6.011 ( 0.000 -2.373 1.067) 2.602 6.032 ( -0.000 2.892 -2.061) 3.551 6.059 ( -0.000 0.759 0.839) 1.131 6.065 ( 0.000 -1.084 1.709) 2.024 6.083 ( 0.000 -0.527 -3.468) 3.508 6.125 ( 0.000 -1.602 0.464) 1.667 6.146 ( 0.000 -0.450 0.070) 0.455 6.148 ( -0.000 0.181 -0.380) 0.421 6.168 ( -0.000 1.111 0.699) 1.313 6.212 ( 0.000 -0.944 0.315) 0.995 6.297 ( -0.000 4.495 3.167) 5.498 6.332 ( 0.000 -0.765 -0.942) 1.213 6.332 ( 0.000 -1.722 -0.504) 1.794 6.347 ( 0.000 -0.536 -0.254) 0.593 6.357 ( -0.000 1.904 0.144) 1.909 6.425 ( 0.000 -3.258 -2.913) 4.371 6.475 ( -0.000 0.218 -0.352) 0.414 6.476 ( -0.000 0.594 0.613) 0.854 6.484 ( -0.000 0.355 1.009) 1.070 6.646 ( 0.000 -4.397 -6.013) 7.449 6.656 ( 0.000 -4.770 -2.779) 5.521 6.682 ( 0.000 -0.746 0.210) 0.775 6.706 ( 0.000 -2.316 -0.304) 2.335 6.715 ( 0.000 -0.340 -2.791) 2.812 6.790 ( -0.000 3.525 0.886) 3.635 6.840 ( 0.000 -1.320 -0.151) 1.328 6.855 ( 0.000 -1.026 1.845) 2.111 6.886 ( -0.000 3.966 1.382) 4.200 6.896 ( -0.000 1.381 1.755) 2.233 7.130 ( 0.000 -3.310 -4.147) 5.306 7.176 ( 0.000 -2.237 -0.776) 2.368 7.200 ( -0.000 0.345 0.103) 0.360 7.221 ( -0.000 1.906 2.209) 2.917 7.325 ( -0.000 1.797 -6.851) 7.083 7.330 ( 0.000 -6.169 2.024) 6.492 7.405 ( -0.000 2.399 2.617) 3.550 7.484 ( 0.000 -2.829 -1.567) 3.234 7.507 ( -0.000 0.830 -3.236) 3.341 7.512 ( 0.000 -0.183 -0.204) 0.274 7.541 ( 0.000 -2.048 -0.205) 2.058 7.661 ( 0.000 -0.814 3.052) 3.159 7.722 ( -0.000 6.369 1.391) 6.519 7.789 ( -0.000 4.658 6.396) 7.912 7.891 ( 0.000 -2.840 -2.802) 3.990 8.218 ( 0.000 -2.772 -2.825) 3.958 8.380 ( 0.000 -1.081 -4.268) 4.403 8.458 ( 0.000 -2.571 4.565) 5.239 8.479 ( -0.000 1.271 0.395) 1.331 8.484 ( 0.000 -0.305 1.158) 1.198 8.501 ( -0.000 2.418 0.905) 2.582 8.583 ( -0.000 1.309 -2.081) 2.459 8.726 ( 0.000 -1.782 -0.719) 1.921 8.751 ( -0.000 3.063 -4.746) 5.649 8.784 ( 0.000 -3.313 1.385) 3.591 8.794 ( 0.000 -2.046 3.805) 4.320 8.826 ( -0.000 2.019 -1.783) 2.693 8.929 ( -0.000 2.362 2.297) 3.295 8.966 ( -0.000 6.605 7.256) 9.811 9.383 ( 0.000 -0.525 -1.667) 1.748 9.424 ( -0.000 0.802 1.439) 1.647 9.531 ( -0.000 0.241 1.343) 1.364 9.548 ( -0.000 1.851 1.069) 2.137 9.673 ( 0.000 -1.644 -1.610) 2.301 9.763 ( 0.000 -2.843 -2.685) 3.910 9.785 ( 0.000 -1.380 -1.598) 2.112 10.012 ( 0.000 -1.755 0.544) 1.837 10.023 ( -0.000 1.520 -1.578) 2.191 10.045 ( -0.000 0.897 1.767) 1.981 10.111 ( -0.000 0.206 0.134) 0.246 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -0.000 15.060 14.676) 21.028 0.907 ( -0.000 13.997 13.932) 19.749 1.444 ( 0.000 -6.403 -3.145) 7.134 1.510 ( -0.000 20.075 19.025) 27.658 1.519 ( 0.000 -5.040 -5.599) 7.534 1.633 ( -0.000 1.202 0.658) 1.370 1.663 ( -0.000 3.994 0.550) 4.032 1.742 ( 0.000 -3.683 -1.412) 3.945 1.762 ( -0.000 1.063 0.173) 1.077 1.835 ( 0.000 -1.525 -0.071) 1.527 1.867 ( 0.000 -2.132 -4.043) 4.571 1.953 ( 0.000 -2.699 2.279) 3.533 1.979 ( -0.000 2.542 -0.919) 2.703 2.037 ( 0.000 -2.757 0.844) 2.883 2.081 ( 0.000 -2.555 0.814) 2.681 2.111 ( -0.000 3.421 -0.040) 3.421 2.142 ( -0.000 1.308 1.529) 2.012 2.143 ( 0.000 -1.942 -4.174) 4.603 2.249 ( -0.000 4.927 -3.046) 5.793 2.288 ( 0.000 -1.785 1.621) 2.411 2.308 ( 0.000 -2.277 -4.036) 4.634 2.397 ( 0.000 -4.501 -1.296) 4.684 2.426 ( 0.000 -4.730 2.307) 5.262 2.430 ( 0.000 -4.289 1.442) 4.525 2.472 ( -0.000 5.071 -2.713) 5.751 2.515 ( 0.000 -1.448 -6.106) 6.275 2.604 ( 0.000 -3.325 -2.702) 4.284 2.804 ( -0.000 5.877 -4.198) 7.222 2.805 ( 0.000 -15.934 -2.927) 16.201 2.820 ( -0.000 0.750 -5.380) 5.432 2.932 ( 0.000 -8.396 4.458) 9.507 2.969 ( 0.000 -6.182 -8.855) 10.800 3.089 ( -0.000 7.670 0.914) 7.724 3.247 ( -0.000 4.697 2.356) 5.255 3.312 ( 0.000 -2.429 -3.264) 4.069 3.440 ( 0.000 -4.559 2.713) 5.306 3.552 ( -0.000 3.640 -2.626) 4.488 3.558 ( 0.000 -0.467 -2.239) 2.287 3.662 ( -0.000 2.962 8.662) 9.155 3.698 ( -0.000 2.366 12.291) 12.516 3.768 ( -0.000 10.607 -4.181) 11.401 3.840 ( 0.000 -0.613 2.196) 2.280 3.931 ( -0.000 5.043 6.016) 7.850 3.996 ( -0.000 4.675 5.213) 7.002 4.053 ( -0.000 5.343 4.638) 7.075 4.292 ( 0.000 -9.017 -5.897) 10.774 4.333 ( 0.000 -3.568 -7.524) 8.327 4.392 ( 0.000 -5.102 -4.035) 6.505 5.789 ( -0.000 0.028 1.989) 1.989 5.794 ( -0.000 1.714 -0.493) 1.784 5.898 ( -0.000 4.944 4.237) 6.511 5.995 ( 0.000 -3.411 2.746) 4.379 6.030 ( -0.000 2.375 -2.857) 3.715 6.056 ( -0.000 1.922 -1.922) 2.718 6.089 ( -0.000 0.859 1.201) 1.477 6.103 ( 0.000 -1.911 -0.152) 1.917 6.103 ( -0.000 1.484 2.238) 2.686 6.142 ( 0.000 -0.173 0.062) 0.184 6.154 ( -0.000 1.532 1.043) 1.854 6.183 ( 0.000 -0.783 -0.360) 0.861 6.192 ( 0.000 -2.221 0.043) 2.221 6.295 ( 0.000 -1.472 -1.865) 2.376 6.297 ( 0.000 -2.522 0.667) 2.609 6.332 ( 0.000 -3.269 -2.775) 4.288 6.341 ( -0.000 0.885 -1.097) 1.409 6.384 ( -0.000 2.143 -1.880) 2.850 6.389 ( -0.000 2.973 2.000) 3.583 6.459 ( 0.000 -0.466 -1.091) 1.186 6.463 ( 0.000 -0.750 -4.870) 4.927 6.511 ( -0.000 0.827 1.106) 1.381 6.522 ( 0.000 -10.128 1.862) 10.298 6.556 ( -0.000 0.935 -2.676) 2.835 6.665 ( 0.000 -0.127 -3.255) 3.258 6.672 ( 0.000 -1.322 -1.391) 1.919 6.692 ( -0.000 0.644 1.815) 1.926 6.801 ( 0.000 -3.260 -0.665) 3.327 6.838 ( -0.000 2.777 -0.468) 2.817 6.865 ( 0.000 -2.002 -2.529) 3.226 6.892 ( -0.000 0.803 3.401) 3.494 6.969 ( -0.000 2.807 1.523) 3.194 7.080 ( -0.000 0.654 -0.976) 1.174 7.139 ( 0.000 -4.252 3.372) 5.427 7.160 ( 0.000 -0.257 -5.698) 5.704 7.275 ( -0.000 2.055 -2.962) 3.605 7.288 ( -0.000 1.080 1.496) 1.845 7.299 ( 0.000 -2.563 2.591) 3.645 7.411 ( 0.000 -3.568 -1.445) 3.850 7.450 ( -0.000 0.269 -3.594) 3.604 7.498 ( -0.000 3.416 2.839) 4.442 7.512 ( -0.000 1.402 -0.836) 1.632 7.549 ( 0.000 -0.661 2.424) 2.512 7.686 ( 0.000 -1.692 2.280) 2.840 7.787 ( -0.000 4.124 -2.917) 5.051 7.798 ( 0.000 -3.938 -2.736) 4.795 7.924 ( -0.000 2.743 6.098) 6.686 8.131 ( 0.000 -3.063 -4.011) 5.047 8.339 ( -0.000 1.899 -1.876) 2.669 8.446 ( 0.000 -6.255 1.246) 6.378 8.486 ( 0.000 -2.866 4.145) 5.039 8.492 ( -0.000 3.306 -2.878) 4.383 8.562 ( -0.000 3.014 2.356) 3.825 8.608 ( -0.000 3.862 -0.813) 3.946 8.709 ( 0.000 -0.950 0.504) 1.076 8.741 ( -0.000 2.331 -3.288) 4.030 8.761 ( 0.000 -1.523 0.905) 1.772 8.815 ( -0.000 1.697 -3.465) 3.858 8.843 ( 0.000 -2.300 7.271) 7.626 8.955 ( -0.000 0.921 -1.937) 2.145 9.164 ( -0.000 6.198 8.512) 10.529 9.373 ( -0.000 1.453 -1.148) 1.852 9.460 ( -0.000 1.221 1.552) 1.975 9.548 ( 0.000 -1.422 -0.164) 1.431 9.579 ( -0.000 1.403 0.275) 1.430 9.624 ( 0.000 -1.445 -0.003) 1.445 9.678 ( 0.000 -3.496 -2.923) 4.557 9.730 ( 0.000 -1.852 -3.087) 3.600 10.001 ( 0.000 -2.286 2.122) 3.119 10.018 ( -0.000 2.184 -2.823) 3.569 10.080 ( -0.000 0.595 1.698) 1.799 10.113 ( -0.000 0.109 -0.332) 0.350 ======================= Grid point 3 (4/18) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 -4.670 0.176) 4.674 1.183 ( -0.000 4.670 -0.176) 4.674 1.284 ( -0.000 3.026 -4.706) 5.595 1.284 ( 0.000 -3.026 4.706) 5.595 1.637 ( 0.000 -0.601 -1.067) 1.225 1.637 ( -0.000 0.601 1.067) 1.225 1.722 ( 0.000 -0.155 -1.888) 1.895 1.722 ( -0.000 0.155 1.888) 1.895 1.826 ( -0.000 1.907 -2.289) 2.979 1.826 ( 0.000 -1.907 2.289) 2.979 1.926 ( -0.000 0.742 -5.316) 5.368 1.926 ( 0.000 -0.742 5.316) 5.368 2.003 ( 0.000 -2.312 -1.975) 3.041 2.003 ( -0.000 2.312 1.975) 3.041 2.121 ( 0.000 -0.380 -0.042) 0.382 2.121 ( -0.000 0.380 0.042) 0.382 2.213 ( 0.000 -2.868 -3.007) 4.156 2.213 ( -0.000 2.868 3.007) 4.156 2.285 ( 0.000 -9.203 -10.923) 14.283 2.285 ( -0.000 9.203 10.923) 14.283 2.320 ( 0.000 -0.476 -5.125) 5.147 2.320 ( -0.000 0.476 5.125) 5.147 2.366 ( -0.000 0.763 -2.364) 2.484 2.366 ( 0.000 -0.763 2.364) 2.484 2.446 ( -0.000 0.803 -3.710) 3.796 2.446 ( 0.000 -0.803 3.710) 3.796 2.538 ( 0.000 -4.967 0.857) 5.041 2.538 ( -0.000 4.967 -0.857) 5.041 2.817 ( -0.000 9.798 -9.135) 13.396 2.817 ( 0.000 -9.798 9.135) 13.396 2.899 ( -0.000 8.928 -9.029) 12.698 2.899 ( 0.000 -8.928 9.029) 12.698 3.222 ( 0.000 -5.243 -3.437) 6.269 3.222 ( -0.000 5.243 3.437) 6.269 3.351 ( 0.000 -6.896 -1.972) 7.173 3.351 ( -0.000 6.896 1.972) 7.173 3.551 ( -0.000 0.904 -1.571) 1.812 3.551 ( 0.000 -0.904 1.571) 1.812 3.807 ( 0.000 -4.164 -2.573) 4.895 3.807 ( -0.000 4.164 2.573) 4.895 3.827 ( -0.000 4.250 -4.910) 6.494 3.827 ( 0.000 -4.250 4.910) 6.494 4.073 ( 0.000 -2.045 -5.555) 5.920 4.073 ( -0.000 2.045 5.555) 5.920 4.105 ( 0.000 -7.587 -2.796) 8.086 4.105 ( -0.000 7.587 2.796) 8.086 4.279 ( 0.000 -4.369 -0.892) 4.459 4.279 ( -0.000 4.369 0.892) 4.459 5.804 ( -0.000 0.629 -0.629) 0.889 5.804 ( 0.000 -0.629 0.629) 0.889 5.993 ( -0.000 3.475 -2.401) 4.223 5.993 ( 0.000 -3.475 2.401) 4.223 6.049 ( 0.000 -3.332 -1.546) 3.673 6.049 ( -0.000 3.332 1.546) 3.673 6.088 ( 0.000 -4.190 -1.291) 4.385 6.088 ( -0.000 4.190 1.291) 4.385 6.130 ( -0.000 0.215 -0.716) 0.748 6.130 ( 0.000 -0.215 0.716) 0.748 6.167 ( 0.000 -1.334 0.236) 1.355 6.167 ( -0.000 1.334 -0.236) 1.355 6.225 ( 0.000 -4.786 -2.498) 5.399 6.225 ( -0.000 4.786 2.498) 5.399 6.289 ( -0.000 2.357 -3.087) 3.884 6.289 ( 0.000 -2.357 3.087) 3.884 6.349 ( 0.000 -0.730 -1.403) 1.582 6.349 ( -0.000 0.730 1.403) 1.582 6.428 ( 0.000 -0.824 -0.163) 0.840 6.428 ( -0.000 0.824 0.163) 0.840 6.452 ( 0.000 -3.057 1.509) 3.409 6.452 ( -0.000 3.057 -1.509) 3.409 6.539 ( 0.000 -0.663 -1.512) 1.651 6.539 ( -0.000 0.663 1.512) 1.651 6.645 ( 0.000 -0.800 0.183) 0.820 6.645 ( -0.000 0.800 -0.183) 0.820 6.743 ( 0.000 -3.009 -1.458) 3.344 6.743 ( -0.000 3.009 1.458) 3.344 6.844 ( 0.000 -0.063 -0.785) 0.788 6.844 ( -0.000 0.063 0.785) 0.788 6.955 ( 0.000 -2.431 -2.171) 3.259 6.955 ( -0.000 2.431 2.171) 3.259 7.095 ( -0.000 0.526 -3.170) 3.213 7.095 ( 0.000 -0.526 3.170) 3.213 7.198 ( 0.000 -0.731 -7.207) 7.244 7.198 ( -0.000 0.731 7.207) 7.244 7.312 ( 0.000 -1.203 0.508) 1.306 7.312 ( -0.000 1.203 -0.508) 1.306 7.401 ( 0.000 -0.407 -2.625) 2.657 7.401 ( -0.000 0.407 2.625) 2.657 7.526 ( 0.000 -2.433 1.423) 2.819 7.526 ( -0.000 2.433 -1.423) 2.819 7.629 ( 0.000 -4.343 -3.661) 5.680 7.629 ( -0.000 4.343 3.661) 5.680 7.772 ( -0.000 2.005 -3.911) 4.395 7.772 ( 0.000 -2.005 3.911) 4.395 8.032 ( 0.000 -2.475 -5.047) 5.621 8.032 ( -0.000 2.475 5.047) 5.621 8.376 ( 0.000 -5.157 0.500) 5.181 8.376 ( -0.000 5.157 -0.500) 5.181 8.494 ( -0.000 3.881 -4.021) 5.588 8.494 ( 0.000 -3.881 4.021) 5.588 8.622 ( 0.000 -1.192 -0.935) 1.515 8.622 ( -0.000 1.192 0.935) 1.515 8.713 ( -0.000 1.472 -2.932) 3.281 8.713 ( 0.000 -1.472 2.932) 3.281 8.783 ( 0.000 -0.017 -2.563) 2.563 8.783 ( -0.000 0.017 2.563) 2.563 8.912 ( -0.000 1.100 -5.812) 5.915 8.912 ( 0.000 -1.100 5.812) 5.915 9.334 ( 0.000 -2.395 -6.221) 6.666 9.334 ( -0.000 2.395 6.221) 6.666 9.493 ( 0.000 -1.988 -0.885) 2.176 9.493 ( -0.000 1.988 0.885) 2.176 9.609 ( 0.000 -2.309 -1.005) 2.518 9.609 ( -0.000 2.309 1.005) 2.518 9.660 ( 0.000 -1.159 -3.794) 3.967 9.660 ( -0.000 1.159 3.794) 3.967 10.007 ( -0.000 2.291 -3.159) 3.902 10.007 ( 0.000 -2.291 3.159) 3.902 10.104 ( 0.000 -0.145 -1.047) 1.057 10.104 ( -0.000 0.145 1.047) 1.057 ======================= Grid point 8 (5/18) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 10.183 10.047 15.486) 21.082 0.779 ( 10.278 10.231 15.850) 21.484 1.341 ( 12.810 12.823 31.714) 36.528 1.488 ( -2.183 -0.217 -0.575) 2.268 1.566 ( -1.631 -3.285 -2.865) 4.653 1.593 ( -2.418 -2.418 -0.974) 3.556 1.680 ( 2.587 1.013 -1.024) 2.961 1.726 ( -4.371 -3.818 -4.615) 7.415 1.760 ( -3.690 -3.496 -1.437) 5.283 1.846 ( -0.552 0.190 -2.942) 2.999 1.922 ( 4.637 0.738 -1.970) 5.092 1.939 ( -1.102 2.346 -0.906) 2.746 1.985 ( -0.926 1.218 1.107) 1.888 2.019 ( 1.810 1.438 -2.237) 3.217 2.069 ( 0.078 -0.154 1.130) 1.143 2.113 ( 1.926 0.194 4.519) 4.916 2.143 ( 0.248 2.735 -0.672) 2.827 2.173 ( -2.534 -4.119 -5.937) 7.657 2.229 ( -0.308 -0.938 4.649) 4.752 2.310 ( -0.976 -3.964 -6.742) 7.882 2.353 ( -3.873 -1.244 -1.584) 4.365 2.362 ( 2.011 -2.610 -4.284) 5.405 2.390 ( -4.965 1.609 -3.832) 6.475 2.488 ( -0.619 -1.808 4.166) 4.584 2.505 ( 1.240 3.906 -6.684) 7.840 2.558 ( -0.739 -3.312 -2.625) 4.290 2.653 ( 3.009 -1.081 -7.531) 8.182 2.688 ( -1.067 2.375 -5.421) 6.014 2.799 ( 4.026 3.435 -3.437) 6.310 2.929 ( -3.308 -3.580 2.633) 5.541 2.985 ( -5.787 2.031 6.208) 8.727 3.079 ( 2.584 -10.916 -3.350) 11.707 3.129 ( -8.334 2.113 -1.717) 8.767 3.208 ( -5.330 -4.087 -5.090) 8.428 3.240 ( 2.720 -6.351 0.081) 6.909 3.391 ( -8.318 -2.506 2.295) 8.986 3.530 ( 5.903 2.506 1.999) 6.717 3.582 ( 3.202 2.823 0.841) 4.351 3.629 ( 0.955 3.362 3.947) 5.272 3.655 ( 3.769 7.271 -0.217) 8.192 3.792 ( 8.217 -0.953 5.216) 9.779 3.817 ( -0.451 1.169 3.472) 3.691 3.880 ( -0.967 4.525 6.867) 8.281 3.956 ( 3.615 2.094 5.263) 6.719 4.016 ( 3.433 3.396 8.614) 9.875 4.330 ( -2.499 -1.950 -11.114) 11.557 4.397 ( -2.985 -4.736 -5.250) 7.675 4.415 ( -3.837 -2.602 -3.835) 6.016 5.784 ( 2.498 2.862 -0.206) 3.805 5.826 ( 3.451 0.569 3.011) 4.616 5.831 ( 0.498 2.639 1.817) 3.243 5.989 ( 0.731 2.755 -4.129) 5.018 6.047 ( 1.204 -0.460 0.063) 1.291 6.053 ( 0.934 -1.136 0.567) 1.576 6.082 ( 0.848 0.839 1.487) 1.906 6.089 ( -0.826 -1.308 1.418) 2.099 6.100 ( -3.103 -0.901 1.323) 3.492 6.146 ( 0.535 0.390 -0.110) 0.671 6.154 ( 0.313 0.210 0.367) 0.526 6.161 ( -0.088 0.529 1.126) 1.247 6.247 ( 0.884 3.167 -3.301) 4.659 6.294 ( -0.176 -1.682 -1.584) 2.317 6.303 ( 1.187 1.081 -1.579) 2.252 6.316 ( -1.021 -0.435 -2.343) 2.593 6.364 ( -0.290 0.049 -1.188) 1.224 6.374 ( 1.272 -0.963 1.138) 1.960 6.399 ( -0.042 -0.001 1.919) 1.920 6.451 ( -1.054 -2.401 0.579) 2.686 6.479 ( 0.456 0.160 -2.356) 2.406 6.487 ( -0.598 -0.396 -3.571) 3.643 6.531 ( -0.497 1.628 -4.689) 4.988 6.610 ( -4.080 -2.031 -2.476) 5.186 6.653 ( 1.053 -0.647 -1.919) 2.283 6.685 ( -1.699 -1.746 0.312) 2.456 6.702 ( -1.631 -2.041 2.146) 3.381 6.807 ( 0.442 1.215 -2.745) 3.034 6.833 ( 1.027 -2.087 -0.511) 2.381 6.876 ( -0.742 3.743 1.637) 4.152 6.885 ( 0.083 -0.633 -1.556) 1.682 6.939 ( 1.470 -0.081 3.054) 3.390 7.084 ( 0.456 -0.766 -2.039) 2.225 7.125 ( -3.559 -1.425 -1.574) 4.145 7.215 ( -2.442 -2.454 -4.004) 5.293 7.224 ( 3.205 2.074 0.456) 3.845 7.284 ( 0.375 0.922 4.301) 4.415 7.364 ( -0.189 -0.086 0.610) 0.645 7.414 ( -2.860 -1.947 -3.174) 4.696 7.439 ( -0.570 -1.163 3.237) 3.487 7.493 ( 1.796 -1.046 -0.471) 2.131 7.506 ( -0.116 -0.343 -0.835) 0.910 7.539 ( -1.587 0.551 1.893) 2.531 7.707 ( 1.323 6.608 -2.511) 7.192 7.754 ( 5.154 -1.424 0.633) 5.385 7.821 ( -2.968 -2.631 -2.937) 4.935 7.896 ( -1.661 -0.056 8.231) 8.397 8.143 ( -4.962 -5.320 -1.613) 7.451 8.377 ( 5.044 0.931 -3.846) 6.411 8.446 ( -1.213 4.263 -2.022) 4.872 8.470 ( 0.037 3.469 -1.838) 3.926 8.520 ( 0.695 0.933 2.311) 2.587 8.534 ( 0.380 -1.369 2.631) 2.990 8.577 ( 1.514 -2.179 1.305) 2.957 8.702 ( -0.575 -0.616 -2.069) 2.234 8.737 ( 0.785 -0.718 0.261) 1.096 8.772 ( -1.841 -1.250 0.847) 2.381 8.798 ( 2.710 2.918 -2.310) 4.604 8.892 ( -3.388 0.690 1.975) 3.982 8.926 ( 0.052 -3.373 6.095) 6.966 9.114 ( 4.658 5.714 6.587) 9.886 9.393 ( 0.724 -2.063 1.462) 2.630 9.420 ( -2.021 -0.095 2.458) 3.183 9.561 ( 1.333 2.421 -0.370) 2.788 9.572 ( 1.640 0.704 1.047) 2.069 9.629 ( -2.229 -1.809 -2.259) 3.653 9.702 ( -1.109 -0.833 -4.699) 4.900 9.746 ( -2.337 -2.866 -1.388) 3.950 9.992 ( 0.780 1.730 -2.788) 3.372 10.034 ( 1.080 -0.527 0.685) 1.383 10.067 ( -0.867 -0.002 2.284) 2.443 10.114 ( -0.073 -0.252 0.170) 0.312 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 5.697 10.232 12.340) 17.013 1.118 ( 4.847 10.248 11.949) 16.471 1.386 ( -0.118 -7.753 -8.231) 11.308 1.417 ( 1.539 -10.060 -3.589) 10.791 1.572 ( -6.819 -0.181 -1.625) 7.012 1.597 ( -5.799 1.633 -0.189) 6.027 1.630 ( -5.694 -2.537 -2.778) 6.824 1.690 ( -6.342 -3.314 -3.174) 7.828 1.835 ( 4.172 3.969 2.359) 6.223 1.876 ( 5.418 4.517 3.693) 7.962 1.936 ( 1.460 0.668 -4.702) 4.968 1.955 ( 4.262 3.210 6.722) 8.582 2.002 ( 1.547 -2.317 -0.808) 2.901 2.013 ( -0.631 1.474 -1.809) 2.417 2.100 ( 0.374 2.907 1.887) 3.486 2.126 ( 0.800 -0.670 -1.857) 2.130 2.148 ( 4.328 7.160 8.559) 11.968 2.177 ( 1.987 4.322 -2.745) 5.492 2.201 ( -1.217 0.820 4.587) 4.816 2.246 ( -1.721 -0.726 -1.743) 2.555 2.298 ( -0.296 0.055 -2.964) 2.979 2.348 ( -3.133 -0.851 0.025) 3.247 2.414 ( -2.268 0.192 5.149) 5.630 2.457 ( 2.784 0.061 -4.819) 5.565 2.466 ( -0.038 -5.637 1.820) 5.923 2.506 ( 3.145 1.634 -1.292) 3.772 2.599 ( 2.268 -1.882 -1.779) 3.442 2.653 ( 4.571 -13.058 -11.951) 18.282 2.694 ( 3.056 6.640 -9.454) 11.950 2.823 ( 1.957 1.069 -7.291) 7.624 2.934 ( -1.828 -5.882 5.914) 8.539 3.053 ( 0.070 -7.939 3.500) 8.676 3.108 ( -13.699 5.590 -3.095) 15.115 3.154 ( -1.461 0.247 6.999) 7.155 3.266 ( -5.945 -3.024 4.528) 8.062 3.366 ( -9.332 -7.475 2.236) 12.164 3.575 ( 4.211 2.464 -1.875) 5.227 3.596 ( 7.422 2.145 -0.559) 7.746 3.755 ( 4.174 9.913 -1.910) 10.924 3.763 ( -0.385 3.151 4.437) 5.455 3.853 ( -1.134 -2.873 3.771) 4.875 3.876 ( 3.813 -0.176 6.171) 7.256 4.013 ( 2.146 2.600 -0.223) 3.379 4.029 ( -1.512 4.637 3.544) 6.029 4.099 ( 0.381 -1.134 -4.465) 4.623 4.190 ( -1.640 -2.441 -1.115) 3.146 4.250 ( -0.189 -2.096 -4.292) 4.780 4.325 ( -1.826 -3.474 -2.687) 4.757 5.819 ( 3.954 2.023 0.132) 4.444 5.849 ( 5.283 -0.600 1.448) 5.511 5.935 ( -0.409 5.354 1.497) 5.575 5.971 ( -0.584 4.632 -3.855) 6.054 6.041 ( 0.632 -2.457 1.123) 2.774 6.050 ( -0.077 0.506 0.019) 0.512 6.077 ( -0.038 -0.397 -0.937) 1.018 6.101 ( -1.456 -0.141 -0.176) 1.473 6.132 ( 0.942 0.846 2.261) 2.591 6.161 ( 1.641 1.422 0.500) 2.228 6.174 ( 2.299 -0.933 -1.739) 3.029 6.185 ( 1.586 1.788 -0.142) 2.394 6.198 ( 1.266 -0.489 -0.286) 1.387 6.258 ( -0.273 0.759 -3.124) 3.226 6.269 ( -1.596 -0.996 -2.460) 3.097 6.297 ( 0.113 4.082 -4.345) 5.963 6.312 ( 0.179 -0.962 -3.824) 3.947 6.370 ( 2.241 -1.441 -1.013) 2.851 6.388 ( -2.031 -0.359 1.419) 2.504 6.435 ( -1.032 -1.322 1.675) 2.370 6.446 ( 0.045 -0.436 -0.152) 0.463 6.490 ( -2.986 -0.753 1.280) 3.334 6.515 ( -3.562 -0.143 -1.594) 3.905 6.550 ( -2.124 -5.707 3.404) 6.977 6.643 ( 2.849 2.317 -1.801) 4.090 6.671 ( 2.448 0.158 -0.402) 2.485 6.716 ( 0.502 1.152 -0.697) 1.437 6.774 ( -0.410 0.569 -3.042) 3.122 6.814 ( -1.353 0.803 -2.009) 2.552 6.845 ( 0.501 -1.001 1.039) 1.527 6.935 ( -0.659 -0.206 2.110) 2.220 6.960 ( -3.005 -1.178 0.833) 3.333 7.067 ( -0.537 0.641 -2.199) 2.353 7.097 ( 1.032 0.776 -0.198) 1.306 7.172 ( -2.257 0.678 1.431) 2.757 7.233 ( 2.333 -1.470 -3.307) 4.306 7.326 ( 1.228 -0.337 -0.008) 1.273 7.356 ( 1.421 -0.422 3.016) 3.361 7.391 ( -0.622 -0.826 2.104) 2.345 7.439 ( 1.917 -2.543 -0.958) 3.326 7.481 ( -1.481 1.495 -0.709) 2.220 7.533 ( -2.030 -0.275 3.351) 3.928 7.577 ( -1.249 1.334 3.301) 3.774 7.680 ( -1.666 -4.771 -3.799) 6.322 7.732 ( 0.912 4.617 -4.912) 6.803 7.796 ( 1.771 -0.255 1.556) 2.371 7.992 ( -3.899 -0.689 6.608) 7.704 8.052 ( -4.383 -5.324 -1.054) 6.976 8.360 ( 5.519 3.165 -2.300) 6.765 8.446 ( 1.071 4.307 -4.568) 6.369 8.475 ( 3.775 -4.077 -0.752) 5.607 8.532 ( -0.588 -0.236 3.178) 3.241 8.585 ( -1.388 3.291 0.935) 3.692 8.605 ( 0.555 0.896 2.069) 2.322 8.674 ( -2.931 -0.397 -1.460) 3.298 8.714 ( -1.299 -1.888 -0.358) 2.320 8.774 ( 1.434 2.417 -2.312) 3.639 8.806 ( 2.537 0.632 0.828) 2.743 8.901 ( -2.279 -0.456 -1.440) 2.734 8.959 ( -0.924 -5.308 7.660) 9.365 9.288 ( 1.155 5.071 7.100) 8.802 9.377 ( 2.552 -2.210 -0.675) 3.443 9.460 ( -2.316 1.053 1.455) 2.931 9.528 ( -0.518 -3.120 -2.178) 3.840 9.586 ( 0.747 1.590 -0.088) 1.759 9.631 ( -0.713 -0.759 -1.468) 1.799 9.635 ( -1.175 0.954 0.548) 1.610 9.678 ( -1.209 -2.902 -2.416) 3.965 9.981 ( 1.417 2.819 -3.458) 4.681 10.039 ( 0.983 -1.312 1.999) 2.585 10.093 ( -1.216 0.198 0.870) 1.508 10.108 ( -0.237 -0.723 0.229) 0.795 ======================= Grid point 10 (7/18) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 5.189 -13.345 -10.978) 18.043 1.114 ( 4.928 -11.425 -9.483) 15.644 1.359 ( 1.577 7.098 6.962) 10.066 1.432 ( 0.945 5.647 10.247) 11.738 1.571 ( -6.997 0.331 -1.174) 7.103 1.612 ( -7.242 2.369 2.370) 7.979 1.637 ( -5.515 0.398 0.838) 5.592 1.681 ( -6.648 4.472 3.649) 8.804 1.836 ( 4.047 -3.565 -4.394) 6.957 1.880 ( 5.287 -3.013 -5.322) 8.084 1.923 ( 4.945 0.710 -0.111) 4.997 1.963 ( 2.485 -1.965 -3.748) 4.908 1.994 ( 0.478 0.688 -1.890) 2.068 1.999 ( 1.226 1.334 2.509) 3.094 2.099 ( 2.175 -0.855 -2.072) 3.123 2.107 ( 3.373 -2.113 -4.629) 6.105 2.169 ( -0.288 -3.513 -1.786) 3.952 2.178 ( -1.109 -2.092 -1.285) 2.694 2.237 ( -2.471 2.199 -3.071) 4.513 2.260 ( -1.301 -2.418 -2.567) 3.759 2.290 ( -0.060 1.986 3.530) 4.051 2.329 ( -0.710 2.649 -0.822) 2.863 2.385 ( -0.588 -6.990 1.375) 7.148 2.453 ( 4.119 2.454 -0.726) 4.849 2.499 ( -1.792 -0.514 4.812) 5.161 2.523 ( -1.294 1.273 -0.510) 1.885 2.564 ( 5.127 4.638 2.738) 7.436 2.641 ( 6.515 12.746 4.014) 14.866 2.723 ( 1.105 6.583 2.668) 7.189 2.822 ( 2.530 8.223 -2.839) 9.060 2.919 ( -0.848 -3.674 3.366) 5.054 3.032 ( -0.638 -8.756 8.118) 11.958 3.118 ( -12.783 5.096 -4.203) 14.389 3.188 ( -3.953 -8.402 0.549) 9.301 3.283 ( -7.263 1.949 4.038) 8.536 3.329 ( -5.733 -6.797 5.941) 10.694 3.581 ( 3.466 2.784 -1.696) 4.758 3.614 ( 8.060 0.771 -0.629) 8.121 3.700 ( 1.064 -1.983 -9.061) 9.336 3.783 ( 1.890 -3.301 -4.606) 5.974 3.854 ( 1.767 -2.337 0.894) 3.063 3.916 ( 2.179 -5.935 3.596) 7.273 3.972 ( -0.913 -1.377 -6.241) 6.456 4.049 ( -0.702 -3.351 -3.117) 4.630 4.112 ( 0.084 8.346 0.019) 8.346 4.158 ( 1.361 -0.576 2.875) 3.233 4.276 ( -2.895 3.828 2.197) 5.278 4.316 ( -0.793 2.554 3.616) 4.497 5.821 ( 4.087 -0.089 -2.121) 4.606 5.847 ( 4.894 -1.577 0.642) 5.181 5.941 ( -0.480 0.073 -4.827) 4.851 5.959 ( 0.222 0.961 -4.460) 4.567 6.043 ( -0.371 1.063 0.423) 1.203 6.069 ( -0.781 0.020 1.906) 2.060 6.079 ( 0.155 0.531 0.085) 0.559 6.098 ( -1.940 -0.310 -0.482) 2.023 6.120 ( 2.158 -0.918 -0.431) 2.385 6.157 ( 2.296 -0.593 -1.129) 2.626 6.175 ( 1.554 0.062 -0.809) 1.753 6.183 ( 2.064 2.691 0.615) 3.446 6.199 ( 1.240 -2.781 -2.086) 3.692 6.250 ( -0.426 2.810 0.951) 2.997 6.259 ( 0.542 3.749 -0.329) 3.802 6.306 ( -1.624 2.747 -1.522) 3.536 6.314 ( 1.295 4.792 -1.806) 5.282 6.371 ( -0.932 1.920 1.456) 2.583 6.418 ( -1.409 -0.919 2.456) 2.977 6.433 ( -1.114 -0.086 -1.443) 1.825 6.450 ( -0.974 -1.538 4.515) 4.868 6.475 ( 0.382 -1.250 0.639) 1.455 6.492 ( -3.937 -0.944 -0.822) 4.132 6.559 ( -2.071 -1.398 3.486) 4.289 6.653 ( 1.233 1.527 -1.101) 2.250 6.678 ( 3.652 0.890 -1.063) 3.906 6.721 ( 0.091 -2.634 -0.326) 2.656 6.734 ( 0.040 5.696 -1.112) 5.804 6.831 ( -1.762 1.973 0.040) 2.646 6.866 ( 0.396 -0.808 1.618) 1.852 6.911 ( -0.868 -1.766 -1.904) 2.738 6.967 ( -2.634 -0.643 2.197) 3.489 7.071 ( -0.458 2.081 -0.291) 2.150 7.115 ( 1.434 -0.839 -4.571) 4.864 7.138 ( -1.471 0.307 3.251) 3.581 7.264 ( -0.602 3.845 1.157) 4.061 7.313 ( 1.927 -3.307 -0.399) 3.848 7.346 ( 3.521 -0.391 1.570) 3.875 7.384 ( -0.688 -2.262 -0.601) 2.440 7.454 ( 0.298 0.061 3.533) 3.546 7.491 ( -1.875 1.481 -1.124) 2.641 7.529 ( -1.684 -3.384 0.443) 3.806 7.571 ( -1.138 -3.868 -2.034) 4.516 7.672 ( 0.405 3.657 2.769) 4.605 7.729 ( -0.384 4.046 -2.224) 4.633 7.815 ( 0.965 0.083 -0.068) 0.971 7.970 ( -2.552 -6.082 0.715) 6.634 8.065 ( -5.300 -0.026 5.096) 7.353 8.389 ( 3.367 4.465 -2.598) 6.166 8.413 ( 4.155 -0.173 -1.570) 4.445 8.455 ( 3.406 2.551 -1.942) 4.677 8.544 ( 0.900 -2.912 2.104) 3.704 8.594 ( -3.452 -1.527 -2.524) 4.541 8.614 ( -0.329 -2.107 -0.029) 2.132 8.664 ( -1.554 2.979 -0.317) 3.375 8.725 ( -2.436 0.259 2.162) 3.267 8.767 ( 1.683 1.735 -2.057) 3.174 8.830 ( 1.598 0.295 -1.510) 2.219 8.861 ( 0.484 -1.190 1.003) 1.629 8.978 ( -2.902 -5.964 5.378) 8.539 9.268 ( 3.220 -5.533 -5.379) 8.361 9.406 ( 0.668 -1.448 3.594) 3.932 9.453 ( -2.718 -1.064 -2.367) 3.758 9.524 ( 0.196 2.404 2.966) 3.822 9.601 ( -0.649 0.388 -1.280) 1.487 9.610 ( 0.755 -1.862 -1.534) 2.528 9.626 ( -0.154 3.404 1.177) 3.605 9.691 ( -2.284 1.511 2.737) 3.872 9.977 ( 1.835 3.036 -2.830) 4.538 10.047 ( 0.526 -1.474 1.538) 2.194 10.086 ( -0.774 -0.915 -0.439) 1.277 10.112 ( -0.597 -0.276 0.717) 0.973 ======================= Grid point 15 (8/18) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 1.319 1.319 -1.319) 2.285 1.296 ( -0.079 -1.450 -5.408) 5.599 1.296 ( 2.664 4.036 2.822) 5.599 1.446 ( -3.039 -4.639 -3.360) 6.485 1.446 ( 0.160 1.760 6.239) 6.485 1.482 ( -3.533 -3.533 3.533) 6.119 1.594 ( -3.174 -3.378 2.359) 5.201 1.594 ( -2.766 -2.562 3.582) 5.201 1.901 ( 2.462 2.200 -3.509) 4.818 1.901 ( 2.985 3.247 -1.938) 4.818 1.940 ( 3.083 3.083 -3.083) 5.339 1.990 ( 2.000 1.723 -3.108) 4.078 1.990 ( 2.554 2.831 -1.447) 4.078 2.007 ( 0.188 0.188 -0.188) 0.326 2.099 ( 0.148 0.148 -0.148) 0.256 2.145 ( 1.274 0.628 -3.855) 4.108 2.145 ( 2.564 3.210 0.017) 4.108 2.154 ( -2.180 -2.180 2.180) 3.775 2.260 ( 3.557 3.557 -3.557) 6.160 2.288 ( -2.855 -3.373 0.785) 4.488 2.288 ( -1.820 -1.303 3.890) 4.488 2.411 ( -0.290 -0.290 0.290) 0.502 2.478 ( -3.379 -3.671 2.208) 5.456 2.478 ( -2.793 -2.501 3.964) 5.456 2.500 ( 1.755 1.755 -1.755) 3.040 2.544 ( 0.419 -1.702 -8.902) 9.073 2.544 ( 4.661 6.781 3.822) 9.073 2.633 ( 1.087 1.087 -1.087) 1.882 2.694 ( 2.875 0.570 -12.094) 12.444 2.694 ( 7.485 9.789 1.735) 12.444 2.778 ( -0.258 -0.258 0.258) 0.447 3.087 ( -5.533 -6.610 1.225) 8.706 3.087 ( -3.379 -2.302 7.687) 8.706 3.222 ( -5.734 -6.741 1.705) 9.013 3.222 ( -3.719 -2.712 7.749) 9.013 3.315 ( -8.960 -8.960 8.960) 15.519 3.575 ( 3.987 3.987 -3.987) 6.905 3.730 ( 0.065 -1.227 -5.232) 5.375 3.730 ( 2.649 3.941 2.518) 5.375 3.772 ( 4.682 4.682 -4.682) 8.109 3.917 ( -3.437 -3.437 3.437) 5.953 3.960 ( 1.800 1.217 -4.135) 4.672 3.960 ( 2.968 3.552 -0.633) 4.672 3.996 ( -1.741 -1.741 1.741) 3.016 4.124 ( -0.397 -1.652 -4.624) 4.927 4.124 ( 2.114 3.369 2.908) 4.927 4.273 ( -1.572 -2.325 -1.443) 3.156 4.273 ( -0.064 0.689 3.079) 3.156 5.888 ( 1.651 0.645 -5.679) 5.949 5.888 ( 3.665 4.672 0.362) 5.949 5.947 ( 1.365 1.365 -1.365) 2.365 5.969 ( 0.189 -0.852 -4.352) 4.439 5.969 ( 2.270 3.311 1.893) 4.439 6.057 ( -0.253 -0.253 0.253) 0.438 6.088 ( -0.216 -0.257 0.055) 0.340 6.088 ( -0.136 -0.095 0.297) 0.340 6.142 ( 1.736 1.736 -1.736) 3.007 6.191 ( 1.904 1.395 -3.940) 4.593 6.191 ( 2.922 3.431 -0.886) 4.593 6.209 ( -0.208 -0.784 -2.094) 2.245 6.209 ( 0.943 1.518 1.359) 2.245 6.231 ( -0.289 -0.289 0.289) 0.500 6.237 ( 1.534 1.534 -1.534) 2.657 6.259 ( 1.616 1.398 -2.488) 3.280 6.259 ( 2.052 2.270 -1.180) 3.280 6.387 ( -0.925 -1.379 -0.887) 1.882 6.387 ( -0.019 0.434 1.832) 1.882 6.447 ( -2.870 -3.141 1.784) 4.613 6.447 ( -2.327 -2.055 3.412) 4.613 6.455 ( -1.170 -1.170 1.170) 2.027 6.486 ( -0.968 -0.968 0.968) 1.677 6.558 ( -4.228 -4.228 4.228) 7.323 6.671 ( 1.633 1.060 -3.925) 4.381 6.671 ( 2.779 3.352 -0.487) 4.381 6.711 ( 3.387 3.387 -3.387) 5.866 6.765 ( -0.588 -1.284 -2.196) 2.611 6.765 ( 0.804 1.500 1.980) 2.611 6.896 ( -1.835 -2.581 -1.151) 3.370 6.896 ( -0.342 0.404 3.328) 3.370 6.953 ( -2.940 -2.940 2.940) 5.093 7.042 ( 1.099 1.099 -1.099) 1.903 7.151 ( 0.585 0.154 -2.306) 2.384 7.151 ( 1.445 1.876 0.276) 2.384 7.190 ( -0.391 -0.391 0.391) 0.677 7.372 ( -0.111 -0.506 -1.471) 1.559 7.372 ( 0.680 1.075 0.901) 1.559 7.410 ( 0.471 0.471 -0.471) 0.817 7.457 ( -1.146 -1.343 0.355) 1.801 7.457 ( -0.750 -0.553 1.541) 1.801 7.557 ( -2.319 -2.319 2.319) 4.016 7.602 ( -2.682 -3.236 0.469) 4.229 7.602 ( -1.576 -1.022 3.789) 4.229 7.702 ( 4.266 4.266 -4.266) 7.389 7.824 ( 1.122 1.122 -1.122) 1.944 8.010 ( -4.723 -5.158 2.981) 7.602 8.010 ( -3.852 -3.416 5.594) 7.602 8.402 ( 3.366 2.862 -5.384) 6.965 8.402 ( 4.375 4.879 -2.357) 6.965 8.511 ( 3.489 3.489 -3.489) 6.043 8.564 ( -1.461 -1.834 -0.029) 2.345 8.564 ( -0.716 -0.344 2.207) 2.345 8.635 ( -1.469 -1.656 0.721) 2.328 8.635 ( -1.095 -0.908 1.843) 2.328 8.693 ( -1.312 -1.312 1.312) 2.272 8.765 ( 2.598 2.598 -2.598) 4.500 8.855 ( -0.395 -0.901 -1.631) 1.905 8.855 ( 0.618 1.125 1.407) 1.905 9.007 ( -5.707 -5.707 5.707) 9.884 9.382 ( -0.648 -1.801 -3.964) 4.402 9.382 ( 1.658 2.811 2.954) 4.402 9.427 ( -1.597 -1.597 1.597) 2.766 9.517 ( -1.372 -1.372 1.372) 2.377 9.595 ( 0.495 0.299 -1.276) 1.401 9.595 ( 0.885 1.081 -0.104) 1.401 9.645 ( -0.973 -1.376 -0.637) 1.802 9.645 ( -0.168 0.234 1.778) 1.802 9.968 ( 3.036 3.036 -3.036) 5.259 10.074 ( -0.915 -1.281 -0.546) 1.666 10.074 ( -0.184 0.181 1.646) 1.666 10.110 ( -0.870 -0.870 0.870) 1.507 ======================= Grid point 50 (9/18) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 10.474 10.474 10.474) 18.142 1.052 ( 10.474 10.474 10.474) 18.142 1.435 ( -1.595 -1.595 -1.595) 2.763 1.493 ( -3.309 -3.309 -3.309) 5.731 1.493 ( -3.309 -3.309 -3.309) 5.731 1.594 ( -5.549 -5.549 -5.549) 9.610 1.594 ( -5.549 -5.549 -5.549) 9.610 1.644 ( -4.632 -4.632 -4.632) 8.023 1.795 ( 12.356 12.356 12.356) 21.402 1.890 ( 5.362 5.362 5.362) 9.287 1.965 ( 0.925 0.925 0.925) 1.601 1.965 ( 0.925 0.925 0.925) 1.601 2.004 ( -0.636 -0.636 -0.636) 1.101 2.045 ( -0.143 -0.143 -0.143) 0.248 2.118 ( 1.179 1.179 1.179) 2.042 2.118 ( 1.179 1.179 1.179) 2.042 2.140 ( 5.126 5.126 5.126) 8.879 2.190 ( -1.497 -1.497 -1.497) 2.593 2.190 ( -1.497 -1.497 -1.497) 2.593 2.266 ( -1.109 -1.109 -1.109) 1.922 2.266 ( -1.109 -1.109 -1.109) 1.922 2.353 ( -0.788 -0.788 -0.788) 1.365 2.353 ( -0.788 -0.788 -0.788) 1.365 2.420 ( -1.327 -1.327 -1.327) 2.298 2.491 ( -2.509 -2.509 -2.509) 4.346 2.647 ( 3.013 3.013 3.013) 5.219 2.659 ( 0.313 0.313 0.313) 0.542 2.659 ( 0.313 0.313 0.313) 0.542 2.897 ( -3.934 -3.934 -3.934) 6.814 2.916 ( 2.562 2.562 2.562) 4.438 2.916 ( 2.562 2.562 2.562) 4.438 3.005 ( -5.016 -5.016 -5.016) 8.688 3.005 ( -5.016 -5.016 -5.016) 8.688 3.143 ( -6.665 -6.665 -6.665) 11.545 3.166 ( -1.992 -1.992 -1.992) 3.450 3.166 ( -1.992 -1.992 -1.992) 3.450 3.614 ( 3.097 3.097 3.097) 5.364 3.689 ( 2.937 2.937 2.937) 5.087 3.689 ( 2.937 2.937 2.937) 5.087 3.775 ( 1.654 1.654 1.654) 2.865 3.880 ( 2.710 2.710 2.710) 4.694 3.890 ( 2.216 2.216 2.216) 3.839 3.890 ( 2.216 2.216 2.216) 3.839 4.091 ( 3.625 3.625 3.625) 6.279 4.091 ( 3.625 3.625 3.625) 6.279 4.202 ( -6.929 -6.929 -6.929) 12.002 4.308 ( -3.279 -3.279 -3.279) 5.680 4.308 ( -3.279 -3.279 -3.279) 5.680 5.882 ( 2.624 2.624 2.624) 4.545 5.883 ( 2.993 2.993 2.993) 5.184 5.883 ( 2.993 2.993 2.993) 5.184 6.035 ( -0.319 -0.319 -0.319) 0.553 6.035 ( -0.319 -0.319 -0.319) 0.553 6.042 ( -0.879 -0.879 -0.879) 1.523 6.068 ( -0.182 -0.182 -0.182) 0.315 6.068 ( -0.182 -0.182 -0.182) 0.315 6.121 ( 2.257 2.257 2.257) 3.910 6.177 ( 1.556 1.556 1.556) 2.695 6.177 ( 1.556 1.556 1.556) 2.695 6.194 ( 2.165 2.165 2.165) 3.751 6.256 ( -1.121 -1.121 -1.121) 1.941 6.264 ( -1.404 -1.404 -1.404) 2.432 6.264 ( -1.404 -1.404 -1.404) 2.432 6.361 ( -0.525 -0.525 -0.525) 0.910 6.361 ( -0.525 -0.525 -0.525) 0.910 6.366 ( 0.581 0.581 0.581) 1.005 6.401 ( -0.462 -0.462 -0.462) 0.800 6.401 ( -0.462 -0.462 -0.462) 0.800 6.444 ( -2.567 -2.567 -2.567) 4.446 6.468 ( -1.362 -1.362 -1.362) 2.359 6.491 ( -3.010 -3.010 -3.010) 5.214 6.491 ( -3.010 -3.010 -3.010) 5.214 6.685 ( 0.933 0.933 0.933) 1.616 6.685 ( 0.933 0.933 0.933) 1.616 6.719 ( 3.184 3.184 3.184) 5.516 6.793 ( -1.634 -1.634 -1.634) 2.830 6.793 ( -1.634 -1.634 -1.634) 2.830 6.889 ( -1.506 -1.506 -1.506) 2.609 6.889 ( -1.506 -1.506 -1.506) 2.609 6.927 ( 0.996 0.996 0.996) 1.724 7.098 ( 0.728 0.728 0.728) 1.262 7.098 ( 0.728 0.728 0.728) 1.262 7.128 ( -2.447 -2.447 -2.447) 4.239 7.315 ( -4.335 -4.335 -4.335) 7.509 7.317 ( 2.984 2.984 2.984) 5.169 7.317 ( 2.984 2.984 2.984) 5.169 7.419 ( 1.078 1.078 1.078) 1.868 7.419 ( 1.078 1.078 1.078) 1.868 7.498 ( -0.527 -0.527 -0.527) 0.913 7.498 ( -0.527 -0.527 -0.527) 0.913 7.521 ( -0.371 -0.371 -0.371) 0.643 7.696 ( -4.765 -4.765 -4.765) 8.254 7.802 ( 1.379 1.379 1.379) 2.389 7.802 ( 1.379 1.379 1.379) 2.389 7.887 ( 0.539 0.539 0.539) 0.934 8.020 ( -3.908 -3.908 -3.908) 6.769 8.467 ( 1.613 1.613 1.613) 2.794 8.467 ( 1.613 1.613 1.613) 2.794 8.510 ( 0.943 0.943 0.943) 1.634 8.524 ( 0.467 0.467 0.467) 0.809 8.524 ( 0.467 0.467 0.467) 0.809 8.596 ( 0.762 0.762 0.762) 1.320 8.683 ( -1.788 -1.788 -1.788) 3.096 8.683 ( -1.788 -1.788 -1.788) 3.096 8.796 ( 1.594 1.594 1.594) 2.761 8.861 ( 0.521 0.521 0.521) 0.902 8.877 ( -0.306 -0.306 -0.306) 0.529 8.877 ( -0.306 -0.306 -0.306) 0.529 9.251 ( 4.954 4.954 4.954) 8.581 9.411 ( 0.929 0.929 0.929) 1.609 9.411 ( 0.929 0.929 0.929) 1.609 9.546 ( -3.561 -3.561 -3.561) 6.169 9.599 ( 0.741 0.741 0.741) 1.284 9.599 ( 0.741 0.741 0.741) 1.284 9.668 ( -2.171 -2.171 -2.171) 3.760 9.668 ( -2.171 -2.171 -2.171) 3.760 10.018 ( 0.682 0.682 0.682) 1.181 10.054 ( 0.291 0.291 0.291) 0.504 10.054 ( 0.291 0.291 0.291) 0.504 10.105 ( -0.539 -0.539 -0.539) 0.934 ======================= Grid point 51 (10/18) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 7.137 -2.973 1.263) 7.834 1.290 ( 7.137 2.973 -1.263) 7.834 1.337 ( 3.910 3.115 -3.586) 6.152 1.337 ( 3.910 -3.115 3.586) 6.152 1.492 ( -7.284 -3.641 0.111) 8.144 1.492 ( -7.284 3.641 -0.111) 8.144 1.521 ( -9.242 -3.209 -1.200) 9.857 1.521 ( -9.242 3.209 1.200) 9.857 1.947 ( 2.940 -2.413 -2.712) 4.671 1.947 ( 2.940 2.413 2.712) 4.671 1.982 ( 1.128 -0.130 -1.191) 1.646 1.982 ( 1.128 0.130 1.191) 1.646 2.026 ( 3.001 -1.643 -1.519) 3.743 2.026 ( 3.001 1.643 1.519) 3.743 2.113 ( -2.065 0.669 -0.843) 2.329 2.113 ( -2.065 -0.669 0.843) 2.329 2.183 ( 0.118 -0.253 -3.599) 3.609 2.183 ( 0.118 0.253 3.599) 3.609 2.241 ( -2.135 -3.122 -0.964) 3.903 2.241 ( -2.135 3.122 0.964) 3.903 2.351 ( 0.544 2.837 -2.606) 3.891 2.351 ( 0.544 -2.837 2.606) 3.891 2.413 ( -2.010 -1.790 -2.575) 3.725 2.413 ( -2.010 1.790 2.575) 3.725 2.518 ( 10.716 -13.642 -13.618) 22.054 2.518 ( 10.716 13.642 13.618) 22.054 2.660 ( 7.270 3.156 -6.307) 10.129 2.660 ( 7.270 -3.156 6.307) 10.129 2.825 ( -1.607 -5.021 -4.582) 6.985 2.825 ( -1.607 5.021 4.582) 6.985 2.955 ( 3.446 -3.633 0.904) 5.088 2.955 ( 3.446 3.633 -0.904) 5.088 3.032 ( -12.212 5.496 -9.269) 16.286 3.032 ( -12.212 -5.496 9.269) 16.286 3.143 ( -7.439 -2.242 -2.761) 8.245 3.143 ( -7.439 2.242 2.761) 8.245 3.680 ( 5.439 0.088 -2.624) 6.040 3.680 ( 5.439 -0.088 2.624) 6.040 3.791 ( -2.002 -0.004 -3.702) 4.209 3.791 ( -2.002 0.004 3.702) 4.209 3.900 ( 3.809 3.631 -3.713) 6.441 3.900 ( 3.809 -3.631 3.713) 6.441 4.016 ( -4.252 -5.559 -5.664) 9.004 4.016 ( -4.252 5.559 5.664) 9.004 4.151 ( 4.119 -1.872 -1.766) 4.857 4.151 ( 4.119 1.872 1.766) 4.857 4.253 ( -2.466 -1.377 -1.421) 3.162 4.253 ( -2.466 1.377 1.421) 3.162 5.920 ( 6.616 1.482 -1.074) 6.864 5.920 ( 6.616 -1.482 1.074) 6.864 5.995 ( 0.439 -2.933 -1.157) 3.184 5.995 ( 0.439 2.933 1.157) 3.184 6.020 ( -1.355 -1.839 -1.342) 2.650 6.020 ( -1.355 1.839 1.342) 2.650 6.067 ( -2.791 0.017 -0.528) 2.841 6.067 ( -2.791 -0.017 0.528) 2.841 6.183 ( 2.370 -1.578 -1.749) 3.341 6.183 ( 2.370 1.578 1.749) 3.341 6.219 ( 0.932 -1.192 -0.933) 1.777 6.219 ( 0.932 1.192 0.933) 1.777 6.239 ( 3.198 -1.486 -0.544) 3.568 6.239 ( 3.198 1.486 0.544) 3.568 6.294 ( 2.016 -4.405 -2.176) 5.311 6.294 ( 2.016 4.405 2.176) 5.311 6.350 ( -2.478 3.384 -2.550) 4.909 6.350 ( -2.478 -3.384 2.550) 4.909 6.381 ( 0.865 0.130 -0.988) 1.319 6.381 ( 0.865 -0.130 0.988) 1.319 6.432 ( -4.185 -0.617 -1.160) 4.387 6.432 ( -4.185 0.617 1.160) 4.387 6.459 ( -3.335 0.834 -1.648) 3.812 6.459 ( -3.335 -0.834 1.648) 3.812 6.708 ( 2.768 -0.392 -2.213) 3.566 6.708 ( 2.768 0.392 2.213) 3.566 6.752 ( -0.028 -2.871 -0.470) 2.909 6.752 ( -0.028 2.871 0.470) 2.909 6.820 ( -0.126 -1.222 -3.212) 3.439 6.820 ( -0.126 1.222 3.212) 3.439 6.901 ( -3.579 -1.043 -2.004) 4.232 6.901 ( -3.579 1.043 2.004) 4.232 7.099 ( 2.428 2.663 -2.702) 4.505 7.099 ( 2.428 -2.663 2.702) 4.505 7.187 ( -2.215 -4.188 -4.841) 6.773 7.187 ( -2.215 4.188 4.841) 6.773 7.381 ( 3.483 -1.472 -1.224) 3.974 7.381 ( 3.483 1.472 1.224) 3.974 7.424 ( 1.927 -2.494 -2.759) 4.188 7.424 ( 1.927 2.494 2.759) 4.188 7.485 ( -1.499 0.609 -1.963) 2.544 7.485 ( -1.499 -0.609 1.963) 2.544 7.570 ( -4.664 -3.872 -4.015) 7.270 7.570 ( -4.664 3.872 4.015) 7.270 7.815 ( 3.423 2.335 -3.396) 5.358 7.815 ( 3.423 -2.335 3.396) 5.358 7.935 ( -5.063 -2.137 -3.064) 6.292 7.935 ( -5.063 2.137 3.064) 6.292 8.483 ( 5.077 -2.892 0.917) 5.914 8.483 ( 5.077 2.892 -0.917) 5.914 8.523 ( 1.868 2.422 -3.157) 4.396 8.523 ( 1.868 -2.422 3.157) 4.396 8.593 ( -1.578 -1.745 -2.665) 3.555 8.593 ( -1.578 1.745 2.665) 3.555 8.645 ( -3.430 -0.320 -1.702) 3.842 8.645 ( -3.430 0.320 1.702) 3.842 8.832 ( 2.018 -0.332 -2.195) 3.000 8.832 ( 2.018 0.332 2.195) 3.000 8.885 ( -1.851 1.774 -3.128) 4.045 8.885 ( -1.851 -1.774 3.128) 4.045 9.376 ( 3.067 -3.464 -4.043) 6.144 9.376 ( 3.067 3.464 4.043) 6.144 9.462 ( -2.395 -1.458 -2.691) 3.887 9.462 ( -2.395 1.458 2.691) 3.887 9.610 ( 0.124 -0.980 -0.598) 1.154 9.610 ( 0.124 0.980 0.598) 1.154 9.631 ( -1.418 -0.683 -1.470) 2.154 9.631 ( -1.418 0.683 1.470) 2.154 10.037 ( 1.838 0.419 -1.714) 2.547 10.037 ( 1.838 -0.419 1.714) 2.547 10.084 ( -1.392 -0.758 -1.176) 1.973 10.084 ( -1.392 0.758 1.176) 1.973 ======================= Grid point 55 (11/18) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 20.919 0.000 0.000) 20.919 0.594 ( 20.886 0.000 0.000) 20.886 1.157 ( 40.920 0.000 0.000) 40.920 1.518 ( 2.794 0.000 0.000) 2.794 1.594 ( -3.196 -0.000 -0.000) 3.196 1.607 ( -1.862 -0.000 -0.000) 1.862 1.670 ( 1.781 0.000 0.000) 1.781 1.791 ( -2.478 -0.000 -0.000) 2.478 1.798 ( -2.127 -0.000 -0.000) 2.127 1.830 ( -0.589 -0.000 -0.000) 0.589 1.888 ( -6.387 -0.000 -0.000) 6.387 1.937 ( -2.908 -0.000 -0.000) 2.908 1.969 ( -3.606 -0.000 -0.000) 3.606 2.010 ( 0.603 0.000 0.000) 0.603 2.082 ( 1.489 0.000 0.000) 1.489 2.083 ( 0.443 0.000 0.000) 0.443 2.123 ( 4.816 0.000 0.000) 4.816 2.235 ( 9.275 0.000 0.000) 9.275 2.249 ( -10.294 -0.000 -0.000) 10.294 2.318 ( -11.310 -0.000 -0.000) 11.310 2.362 ( -5.909 -0.000 -0.000) 5.909 2.401 ( 0.663 0.000 0.000) 0.663 2.402 ( -1.328 -0.000 -0.000) 1.328 2.519 ( 1.226 0.000 0.000) 1.226 2.527 ( -10.353 -0.000 -0.000) 10.353 2.581 ( -11.726 -0.000 -0.000) 11.726 2.613 ( -5.305 -0.000 -0.000) 5.305 2.664 ( -7.590 -0.000 -0.000) 7.590 2.705 ( -2.443 -0.000 -0.000) 2.443 3.014 ( 7.023 0.000 0.000) 7.023 3.065 ( 7.155 0.000 0.000) 7.155 3.109 ( 6.185 0.000 0.000) 6.185 3.245 ( 8.985 0.000 0.000) 8.985 3.311 ( -5.901 -0.000 -0.000) 5.901 3.318 ( -6.817 -0.000 -0.000) 6.817 3.333 ( -4.830 -0.000 -0.000) 4.830 3.391 ( -6.280 -0.000 -0.000) 6.280 3.510 ( -0.948 -0.000 -0.000) 0.948 3.615 ( 7.887 0.000 0.000) 7.887 3.655 ( -0.771 -0.000 -0.000) 0.771 3.705 ( 8.909 0.000 0.000) 8.909 3.813 ( 2.809 0.000 0.000) 2.809 3.852 ( 4.976 0.000 0.000) 4.976 3.932 ( 11.734 0.000 0.000) 11.734 3.955 ( 10.171 0.000 0.000) 10.171 4.357 ( -12.267 -0.000 -0.000) 12.267 4.452 ( -5.572 -0.000 -0.000) 5.572 4.463 ( -4.540 -0.000 -0.000) 4.540 5.745 ( -0.001 -0.000 -0.000) 0.001 5.791 ( 2.007 0.000 0.000) 2.007 5.809 ( 1.153 0.000 0.000) 1.153 5.962 ( -3.740 -0.000 -0.000) 3.740 6.047 ( -0.939 -0.000 -0.000) 0.939 6.055 ( 2.932 0.000 0.000) 2.932 6.064 ( 0.783 0.000 0.000) 0.783 6.103 ( -1.223 -0.000 -0.000) 1.223 6.137 ( -1.448 -0.000 -0.000) 1.448 6.153 ( -0.292 -0.000 -0.000) 0.292 6.163 ( 1.958 0.000 0.000) 1.958 6.171 ( 0.086 0.000 0.000) 0.086 6.185 ( -2.097 -0.000 -0.000) 2.097 6.255 ( 0.366 0.000 0.000) 0.366 6.331 ( -1.431 -0.000 -0.000) 1.431 6.334 ( -1.129 -0.000 -0.000) 1.129 6.361 ( 2.616 0.000 0.000) 2.616 6.381 ( 2.280 0.000 0.000) 2.280 6.384 ( -4.703 -0.000 -0.000) 4.703 6.470 ( -0.329 -0.000 -0.000) 0.329 6.474 ( -0.139 -0.000 -0.000) 0.139 6.487 ( 1.723 0.000 0.000) 1.723 6.505 ( -12.252 -0.000 -0.000) 12.252 6.642 ( -4.912 -0.000 -0.000) 4.912 6.657 ( -2.158 -0.000 -0.000) 2.158 6.732 ( 0.198 0.000 0.000) 0.198 6.753 ( 0.352 0.000 0.000) 0.352 6.813 ( -2.942 -0.000 -0.000) 2.942 6.815 ( 4.277 0.000 0.000) 4.277 6.855 ( 0.446 0.000 0.000) 0.446 6.878 ( -3.274 -0.000 -0.000) 3.274 6.915 ( 3.456 0.000 0.000) 3.456 7.089 ( -2.659 -0.000 -0.000) 2.659 7.178 ( -1.024 -0.000 -0.000) 1.024 7.203 ( -8.629 -0.000 -0.000) 8.629 7.210 ( 2.511 0.000 0.000) 2.511 7.276 ( 5.659 0.000 0.000) 5.659 7.420 ( 2.850 0.000 0.000) 2.850 7.442 ( 4.723 0.000 0.000) 4.723 7.448 ( -4.303 -0.000 -0.000) 4.303 7.479 ( -2.531 -0.000 -0.000) 2.531 7.499 ( -1.196 -0.000 -0.000) 1.196 7.565 ( 0.152 0.000 0.000) 0.152 7.632 ( -0.564 -0.000 -0.000) 0.564 7.712 ( 2.816 0.000 0.000) 2.816 7.862 ( -4.213 -0.000 -0.000) 4.213 7.912 ( 10.514 0.000 0.000) 10.514 8.274 ( 0.342 0.000 0.000) 0.342 8.319 ( -4.684 -0.000 -0.000) 4.684 8.373 ( -3.354 -0.000 -0.000) 3.354 8.440 ( -4.324 -0.000 -0.000) 4.324 8.521 ( 3.048 0.000 0.000) 3.048 8.522 ( 3.855 0.000 0.000) 3.855 8.602 ( 0.486 0.000 0.000) 0.486 8.712 ( -0.239 -0.000 -0.000) 0.239 8.732 ( -1.328 -0.000 -0.000) 1.328 8.742 ( -1.930 -0.000 -0.000) 1.930 8.829 ( -2.316 -0.000 -0.000) 2.316 8.909 ( 1.704 0.000 0.000) 1.704 8.973 ( 10.015 0.000 0.000) 10.015 9.001 ( 8.772 0.000 0.000) 8.772 9.434 ( 2.022 0.000 0.000) 2.022 9.446 ( 2.430 0.000 0.000) 2.430 9.507 ( -0.959 -0.000 -0.000) 0.959 9.550 ( 1.593 0.000 0.000) 1.593 9.657 ( -2.328 -0.000 -0.000) 2.328 9.716 ( -5.053 -0.000 -0.000) 5.053 9.787 ( -1.557 -0.000 -0.000) 1.557 9.969 ( -3.832 -0.000 -0.000) 3.832 10.032 ( 0.893 0.000 0.000) 0.893 10.074 ( 2.492 0.000 0.000) 2.492 10.116 ( 0.477 0.000 0.000) 0.477 ======================= Grid point 62 (12/18) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 17.780 -7.744 0.000) 19.393 0.937 ( 16.652 -9.427 0.000) 19.135 1.452 ( -4.092 7.378 -0.000) 8.437 1.528 ( -3.664 4.552 -0.000) 5.844 1.617 ( 0.358 -4.354 -0.000) 4.369 1.670 ( 3.041 3.118 0.000) 4.356 1.708 ( -4.070 2.649 -0.000) 4.856 1.733 ( 20.630 -6.867 0.000) 21.743 1.763 ( -2.529 1.569 -0.000) 2.976 1.784 ( -4.375 -1.350 -0.000) 4.578 1.844 ( 1.331 -1.752 0.000) 2.201 1.912 ( -1.559 -0.983 -0.000) 1.844 1.944 ( -3.053 -3.416 -0.000) 4.582 2.014 ( -0.569 -1.415 -0.000) 1.525 2.022 ( -5.827 1.303 -0.000) 5.970 2.111 ( 0.168 1.762 0.000) 1.770 2.153 ( -0.435 -2.149 -0.000) 2.193 2.180 ( 1.374 -1.077 0.000) 1.746 2.219 ( -7.794 -2.609 -0.000) 8.220 2.263 ( -10.107 0.003 -0.000) 10.107 2.291 ( 0.583 1.253 0.000) 1.382 2.362 ( -1.767 2.331 -0.000) 2.925 2.390 ( -4.118 -0.629 -0.000) 4.166 2.397 ( 9.283 0.391 0.000) 9.291 2.489 ( -8.799 -2.797 -0.000) 9.233 2.523 ( -11.915 -9.291 -0.000) 15.110 2.583 ( 5.958 1.710 0.000) 6.199 2.596 ( 1.649 6.150 0.000) 6.368 2.753 ( -0.420 -4.120 -0.000) 4.141 2.939 ( -8.771 20.753 -0.000) 22.531 3.033 ( 6.210 9.988 0.000) 11.761 3.123 ( 7.413 6.147 0.000) 9.630 3.243 ( 6.369 -1.098 0.000) 6.463 3.258 ( -5.055 -2.651 -0.000) 5.708 3.312 ( 7.787 4.499 0.000) 8.993 3.400 ( -2.213 0.532 -0.000) 2.276 3.412 ( -4.752 -11.643 -0.000) 12.575 3.527 ( -0.045 -8.302 -0.000) 8.302 3.617 ( -0.625 0.744 -0.000) 0.972 3.741 ( 6.974 -2.348 0.000) 7.359 3.837 ( 1.619 1.350 0.000) 2.109 3.863 ( 4.543 -5.747 0.000) 7.326 3.930 ( 6.884 -0.847 0.000) 6.936 4.073 ( 8.476 0.564 0.000) 8.495 4.081 ( 1.434 -1.485 0.000) 2.064 4.165 ( -10.573 1.077 -0.000) 10.628 4.347 ( -7.671 1.944 -0.000) 7.913 4.369 ( -4.280 3.638 -0.000) 5.617 5.764 ( 0.592 -1.989 -0.000) 2.076 5.821 ( 1.160 0.544 0.000) 1.281 5.862 ( 1.916 -6.256 -0.000) 6.543 5.915 ( -4.242 -1.276 -0.000) 4.430 6.039 ( -0.096 -0.502 -0.000) 0.511 6.078 ( -0.513 -0.635 -0.000) 0.816 6.085 ( -0.973 0.095 -0.000) 0.978 6.098 ( -0.558 0.343 -0.000) 0.656 6.121 ( 2.548 -0.731 0.000) 2.651 6.133 ( -2.235 0.533 -0.000) 2.298 6.157 ( -1.531 -0.728 -0.000) 1.695 6.167 ( -1.517 0.106 -0.000) 1.521 6.184 ( 2.149 0.498 0.000) 2.206 6.244 ( -8.892 -0.532 -0.000) 8.908 6.275 ( -2.172 -2.486 -0.000) 3.302 6.283 ( -1.964 1.859 -0.000) 2.705 6.309 ( -5.202 1.917 -0.000) 5.544 6.396 ( -1.283 0.372 -0.000) 1.335 6.431 ( 1.869 -1.428 0.000) 2.352 6.438 ( 2.430 -1.117 0.000) 2.675 6.474 ( -0.798 -1.280 -0.000) 1.509 6.478 ( 2.405 0.548 0.000) 2.466 6.527 ( 3.828 -0.463 0.000) 3.856 6.554 ( -4.375 1.102 -0.000) 4.511 6.631 ( -1.880 -0.582 -0.000) 1.968 6.691 ( -2.551 3.029 -0.000) 3.960 6.734 ( -6.438 1.335 -0.000) 6.575 6.740 ( 0.327 1.555 0.000) 1.589 6.841 ( -3.306 -0.887 -0.000) 3.423 6.864 ( 1.896 0.696 0.000) 2.020 6.890 ( 3.561 -1.990 0.000) 4.079 6.984 ( 3.221 -2.684 0.000) 4.192 7.056 ( -2.902 -0.091 -0.000) 2.904 7.091 ( -3.343 1.549 -0.000) 3.684 7.169 ( -2.370 -1.317 -0.000) 2.712 7.283 ( 4.980 -1.437 0.000) 5.183 7.297 ( -1.408 4.670 0.000) 4.877 7.384 ( 2.004 3.687 0.000) 4.196 7.394 ( -0.363 0.936 -0.000) 1.004 7.489 ( -0.948 -0.774 -0.000) 1.224 7.498 ( 0.637 0.917 0.000) 1.116 7.525 ( 2.339 -2.937 0.000) 3.755 7.561 ( 4.402 1.044 0.000) 4.524 7.631 ( -1.344 -1.314 -0.000) 1.880 7.776 ( 0.667 -3.662 -0.000) 3.722 7.781 ( -4.512 3.045 -0.000) 5.443 8.017 ( 8.272 3.202 0.000) 8.870 8.188 ( -0.190 5.995 0.000) 5.998 8.337 ( -4.335 -3.552 -0.000) 5.604 8.350 ( -0.651 -2.145 -0.000) 2.241 8.383 ( -5.092 -2.463 -0.000) 5.657 8.557 ( 3.685 0.985 0.000) 3.814 8.592 ( 3.748 -1.627 0.000) 4.086 8.619 ( 0.712 -0.857 0.000) 1.115 8.682 ( -1.520 2.191 -0.000) 2.667 8.718 ( -2.378 -0.905 -0.000) 2.545 8.769 ( 1.294 -3.716 -0.000) 3.935 8.789 ( -1.808 1.114 -0.000) 2.124 8.887 ( -0.197 2.871 0.000) 2.878 9.084 ( 9.910 5.107 0.000) 11.149 9.163 ( 8.225 -4.881 0.000) 9.564 9.446 ( 3.257 3.133 0.000) 4.519 9.470 ( 2.262 -0.730 0.000) 2.377 9.515 ( -1.555 -1.474 -0.000) 2.142 9.576 ( -0.350 -1.487 -0.000) 1.528 9.615 ( -0.903 1.621 -0.000) 1.855 9.643 ( -4.394 0.877 -0.000) 4.480 9.744 ( -2.347 1.967 -0.000) 3.063 9.924 ( -4.608 -2.318 -0.000) 5.158 10.053 ( 1.542 -0.197 0.000) 1.555 10.096 ( 1.719 0.893 0.000) 1.937 10.121 ( 0.377 0.184 0.000) 0.419 ======================= Grid point 63 (13/18) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 17.885 0.000 7.027) 19.216 0.933 ( 16.290 0.000 9.564) 18.890 1.497 ( -6.969 -0.000 -5.171) 8.677 1.524 ( 0.550 0.000 -6.226) 6.251 1.595 ( -1.734 -0.000 4.356) 4.688 1.634 ( -0.984 -0.000 -2.578) 2.759 1.673 ( 11.203 0.000 -1.336) 11.282 1.743 ( -3.649 -0.000 -1.289) 3.869 1.778 ( 5.912 0.000 3.798) 7.027 1.822 ( -2.072 -0.000 1.484) 2.549 1.832 ( 6.959 0.000 2.004) 7.242 1.915 ( -3.918 -0.000 1.354) 4.145 1.960 ( -4.402 -0.000 6.454) 7.812 2.000 ( 0.262 0.000 -0.184) 0.321 2.082 ( -4.070 -0.000 2.915) 5.006 2.097 ( -6.297 -0.000 -2.543) 6.791 2.118 ( 3.138 0.000 -0.291) 3.152 2.152 ( -3.044 -0.000 -2.211) 3.762 2.204 ( 3.608 0.000 0.134) 3.610 2.244 ( -9.584 -0.000 -0.064) 9.584 2.341 ( -8.692 -0.000 -0.687) 8.719 2.355 ( 2.095 0.000 -0.188) 2.103 2.398 ( 0.943 0.000 2.982) 3.127 2.419 ( -3.967 -0.000 -0.261) 3.976 2.444 ( 0.839 0.000 0.988) 1.296 2.533 ( -10.420 -0.000 7.689) 12.949 2.570 ( 2.973 0.000 -2.951) 4.189 2.653 ( 2.439 0.000 -2.801) 3.714 2.701 ( -1.539 -0.000 1.381) 2.068 2.969 ( -8.904 -0.000 -21.790) 23.539 3.083 ( 2.726 0.000 -8.971) 9.376 3.128 ( 7.807 0.000 0.868) 7.856 3.164 ( 8.789 0.000 -4.822) 10.024 3.224 ( -0.131 -0.000 -2.345) 2.349 3.282 ( -1.480 -0.000 3.201) 3.527 3.437 ( 1.638 0.000 7.073) 7.260 3.488 ( 0.312 0.000 1.948) 1.972 3.532 ( -2.142 -0.000 13.347) 13.518 3.575 ( -3.606 -0.000 -4.320) 5.627 3.745 ( 6.750 0.000 1.833) 6.994 3.830 ( 7.458 0.000 1.349) 7.579 3.882 ( 1.423 0.000 4.527) 4.745 3.913 ( 5.329 0.000 -1.312) 5.488 4.067 ( 0.031 0.000 -0.147) 0.150 4.082 ( 8.719 0.000 0.312) 8.725 4.181 ( -8.666 -0.000 1.287) 8.761 4.329 ( -7.451 -0.000 -4.532) 8.721 4.379 ( -4.900 -0.000 -2.191) 5.367 5.766 ( 0.442 0.000 2.039) 2.086 5.813 ( 1.430 0.000 -0.156) 1.439 5.862 ( 1.847 0.000 5.012) 5.341 5.923 ( -4.767 -0.000 2.377) 5.327 6.036 ( -0.535 -0.000 0.346) 0.637 6.061 ( 0.994 0.000 -1.397) 1.714 6.092 ( -1.192 -0.000 -0.870) 1.475 6.101 ( -0.411 -0.000 1.488) 1.544 6.118 ( 1.846 0.000 0.427) 1.894 6.141 ( -1.090 -0.000 0.622) 1.255 6.149 ( -0.067 -0.000 0.515) 0.520 6.182 ( -1.109 -0.000 -1.466) 1.838 6.200 ( -2.256 -0.000 2.535) 3.394 6.238 ( -2.080 -0.000 -0.131) 2.085 6.243 ( -8.506 -0.000 0.435) 8.517 6.313 ( -3.691 -0.000 0.580) 3.736 6.326 ( -3.980 -0.000 -1.052) 4.116 6.375 ( 3.217 0.000 -3.143) 4.497 6.401 ( -1.026 -0.000 0.591) 1.185 6.429 ( 1.568 0.000 1.156) 1.948 6.456 ( 1.370 0.000 -1.312) 1.897 6.505 ( 1.027 0.000 2.201) 2.429 6.529 ( 2.125 0.000 0.683) 2.232 6.585 ( -4.321 -0.000 2.251) 4.872 6.624 ( -0.808 -0.000 -1.081) 1.349 6.708 ( -2.123 -0.000 -0.390) 2.159 6.713 ( -0.739 -0.000 -7.115) 7.154 6.774 ( -5.416 -0.000 -0.371) 5.429 6.776 ( -1.643 -0.000 3.019) 3.438 6.860 ( 0.965 0.000 -1.304) 1.622 6.953 ( 2.688 0.000 5.169) 5.826 6.954 ( 3.721 0.000 -0.807) 3.808 7.059 ( -1.388 -0.000 0.382) 1.440 7.088 ( -4.676 -0.000 -1.360) 4.870 7.176 ( -4.192 -0.000 2.037) 4.661 7.250 ( 4.861 0.000 -3.292) 5.871 7.337 ( -4.259 -0.000 -2.082) 4.741 7.357 ( 5.812 0.000 -0.316) 5.820 7.438 ( -1.152 -0.000 -1.540) 1.923 7.450 ( 2.694 0.000 -2.732) 3.837 7.479 ( -1.592 -0.000 0.199) 1.605 7.523 ( 4.881 0.000 1.908) 5.240 7.583 ( 1.910 0.000 0.064) 1.911 7.662 ( -2.769 -0.000 4.713) 5.466 7.729 ( 0.609 0.000 -2.184) 2.268 7.797 ( -2.623 -0.000 -0.778) 2.736 8.035 ( 8.610 0.000 -1.142) 8.686 8.180 ( -0.569 -0.000 -7.759) 7.780 8.277 ( -2.815 -0.000 1.858) 3.373 8.390 ( -5.385 -0.000 2.801) 6.070 8.434 ( -4.084 -0.000 7.937) 8.926 8.548 ( 3.191 0.000 -2.592) 4.111 8.582 ( 3.644 0.000 0.808) 3.732 8.587 ( 2.619 0.000 -2.182) 3.409 8.707 ( -0.891 -0.000 0.148) 0.903 8.722 ( 0.138 0.000 -0.514) 0.532 8.743 ( -1.913 -0.000 2.107) 2.846 8.783 ( -0.658 -0.000 -1.010) 1.205 8.923 ( -2.328 -0.000 0.961) 2.519 9.040 ( 10.834 0.000 -6.157) 12.461 9.207 ( 9.974 0.000 6.051) 11.666 9.400 ( 0.936 0.000 -4.757) 4.849 9.480 ( 2.172 0.000 -0.146) 2.176 9.542 ( -0.120 -0.000 2.734) 2.737 9.560 ( -1.148 -0.000 -0.510) 1.256 9.632 ( 0.310 0.000 0.660) 0.730 9.646 ( -4.318 -0.000 -0.451) 4.342 9.731 ( -3.012 -0.000 -3.290) 4.461 9.930 ( -4.843 -0.000 2.843) 5.616 10.046 ( 2.028 0.000 -0.641) 2.127 10.103 ( 1.723 0.000 -0.019) 1.723 10.116 ( 0.206 0.000 -0.693) 0.723 ======================= Grid point 67 (14/18) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 1.184 4.086 0.000) 4.254 1.220 ( -0.820 0.514 -0.000) 0.968 1.275 ( 6.086 1.214 0.000) 6.206 1.383 ( 3.827 2.303 0.000) 4.466 1.628 ( -3.517 -0.318 -0.000) 3.531 1.637 ( -0.627 0.950 -0.000) 1.138 1.674 ( -1.402 -2.453 -0.000) 2.825 1.718 ( -1.972 0.164 -0.000) 1.979 1.755 ( -1.987 -2.985 -0.000) 3.586 1.832 ( -3.383 -1.418 -0.000) 3.668 1.843 ( 0.063 -4.377 -0.000) 4.377 1.959 ( -2.027 -3.897 -0.000) 4.393 1.964 ( -2.679 -5.123 -0.000) 5.781 1.983 ( -0.373 2.220 0.000) 2.251 2.076 ( -5.073 -5.070 -0.000) 7.172 2.111 ( 0.996 -3.338 -0.000) 3.483 2.154 ( -3.453 0.701 -0.000) 3.524 2.173 ( -4.443 -1.735 -0.000) 4.769 2.246 ( -1.704 -6.819 -0.000) 7.029 2.282 ( -3.453 2.906 -0.000) 4.513 2.332 ( -1.160 1.330 -0.000) 1.765 2.358 ( 0.984 0.455 0.000) 1.084 2.418 ( -6.488 15.931 -0.000) 17.202 2.433 ( 4.429 -5.604 0.000) 7.143 2.445 ( 15.488 -7.478 0.000) 17.199 2.519 ( 9.834 2.568 0.000) 10.164 2.530 ( 1.529 7.531 0.000) 7.684 2.540 ( -11.428 -2.593 -0.000) 11.718 2.636 ( 4.487 2.659 0.000) 5.216 2.761 ( -1.383 -0.460 -0.000) 1.457 3.019 ( 7.010 4.679 0.000) 8.428 3.149 ( 8.322 6.852 0.000) 10.780 3.231 ( -2.694 -0.652 -0.000) 2.772 3.295 ( -2.951 7.903 -0.000) 8.436 3.311 ( 1.701 3.467 0.000) 3.862 3.382 ( 8.033 -4.141 0.000) 9.038 3.503 ( -1.478 -6.202 -0.000) 6.376 3.519 ( -3.191 1.499 -0.000) 3.526 3.740 ( -8.675 3.749 -0.000) 9.450 3.776 ( 4.882 -11.202 0.000) 12.219 3.829 ( -0.718 2.133 0.000) 2.250 3.959 ( -8.780 -1.900 -0.000) 8.983 3.964 ( -0.404 -6.157 -0.000) 6.170 3.998 ( 3.215 6.277 0.000) 7.052 4.152 ( 1.974 3.536 0.000) 4.050 4.163 ( 5.550 -3.430 0.000) 6.525 4.229 ( -4.886 1.305 -0.000) 5.057 4.312 ( 1.008 -0.107 0.000) 1.013 5.790 ( -0.447 -0.434 -0.000) 0.623 5.824 ( 0.676 0.931 0.000) 1.150 5.894 ( -3.562 -4.072 -0.000) 5.410 5.993 ( -8.523 2.651 -0.000) 8.926 5.997 ( 2.505 -8.082 -0.000) 8.461 6.057 ( -2.695 0.735 -0.000) 2.793 6.058 ( 0.595 -0.984 0.000) 1.149 6.091 ( -0.120 -2.379 -0.000) 2.382 6.103 ( -0.770 -1.954 -0.000) 2.100 6.142 ( -1.564 -0.651 -0.000) 1.694 6.164 ( 1.960 1.212 0.000) 2.304 6.166 ( -1.619 -2.441 -0.000) 2.929 6.198 ( -1.087 0.784 -0.000) 1.340 6.210 ( -1.695 -0.702 -0.000) 1.834 6.231 ( -4.420 -2.130 -0.000) 4.907 6.250 ( 1.790 -2.336 0.000) 2.943 6.291 ( -1.819 -2.917 -0.000) 3.438 6.385 ( 1.817 3.225 0.000) 3.702 6.423 ( -0.783 1.389 -0.000) 1.595 6.448 ( -0.417 0.638 -0.000) 0.762 6.455 ( 1.329 1.655 0.000) 2.123 6.524 ( 2.951 -0.036 0.000) 2.951 6.549 ( -0.960 0.285 -0.000) 1.002 6.601 ( 7.321 1.438 0.000) 7.461 6.612 ( -4.430 0.592 -0.000) 4.470 6.627 ( -0.779 -1.713 -0.000) 1.882 6.669 ( -3.410 -4.146 -0.000) 5.368 6.733 ( -0.962 -1.622 -0.000) 1.886 6.802 ( -4.014 -1.213 -0.000) 4.193 6.862 ( 1.242 2.099 0.000) 2.439 6.969 ( 3.030 -1.765 0.000) 3.507 6.991 ( 0.926 3.386 0.000) 3.510 7.053 ( -1.074 -0.499 -0.000) 1.184 7.107 ( 0.649 -6.518 -0.000) 6.550 7.115 ( -4.560 2.635 -0.000) 5.266 7.233 ( -1.408 -1.096 -0.000) 1.784 7.332 ( 1.313 4.135 0.000) 4.338 7.363 ( 4.759 0.136 0.000) 4.760 7.432 ( 4.084 1.563 0.000) 4.373 7.453 ( -0.362 4.050 0.000) 4.066 7.478 ( -1.859 -0.806 -0.000) 2.026 7.579 ( 2.491 0.946 0.000) 2.664 7.617 ( -2.782 0.443 -0.000) 2.817 7.651 ( 5.104 -2.602 0.000) 5.729 7.685 ( -3.943 0.369 -0.000) 3.960 7.797 ( -0.864 0.034 -0.000) 0.865 8.082 ( 7.153 1.291 0.000) 7.268 8.117 ( 1.387 6.479 0.000) 6.626 8.296 ( -4.496 -1.225 -0.000) 4.660 8.373 ( -4.644 -4.785 -0.000) 6.668 8.406 ( 0.909 -4.467 -0.000) 4.558 8.572 ( 1.537 2.503 0.000) 2.937 8.623 ( -1.466 2.935 -0.000) 3.281 8.625 ( -0.314 1.013 0.000) 1.061 8.669 ( 3.465 -2.283 0.000) 4.150 8.707 ( -1.798 -1.481 -0.000) 2.330 8.753 ( -1.690 0.196 -0.000) 1.701 8.804 ( -0.868 1.140 -0.000) 1.432 8.879 ( 0.923 -2.714 -0.000) 2.866 9.095 ( 7.358 9.904 0.000) 12.338 9.321 ( 5.764 -3.378 0.000) 6.681 9.399 ( -3.074 7.928 -0.000) 8.503 9.489 ( 0.581 0.428 0.000) 0.722 9.510 ( 2.111 -1.077 0.000) 2.370 9.584 ( -2.757 0.587 -0.000) 2.818 9.600 ( -0.406 -2.415 -0.000) 2.449 9.639 ( 3.037 -3.070 0.000) 4.318 9.681 ( -2.458 2.299 -0.000) 3.365 9.913 ( -4.013 -4.474 -0.000) 6.010 10.063 ( 1.357 1.950 0.000) 2.376 10.105 ( 1.030 0.114 0.000) 1.036 10.119 ( 0.183 0.814 0.000) 0.834 ======================= Grid point 69 (15/18) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 13.324 -4.294 3.881) 14.527 1.183 ( 12.923 -4.488 3.962) 14.242 1.369 ( -5.845 4.759 -3.222) 8.197 1.486 ( -3.692 5.653 -0.647) 6.783 1.531 ( -3.762 0.041 -5.480) 6.647 1.607 ( -0.138 2.665 -4.031) 4.834 1.651 ( -0.923 1.166 -3.363) 3.677 1.672 ( -3.512 3.424 -0.942) 4.994 1.786 ( -0.654 -4.945 3.461) 6.072 1.823 ( -3.025 -2.052 5.405) 6.525 1.861 ( -5.484 -2.356 1.224) 6.093 1.917 ( -2.752 -3.101 2.673) 4.933 1.942 ( -4.123 -0.556 2.838) 5.036 1.974 ( -4.455 -1.629 1.177) 4.887 2.051 ( -2.696 -5.182 1.971) 6.165 2.090 ( -3.551 1.921 3.475) 5.327 2.132 ( -6.444 -2.492 -0.592) 6.935 2.152 ( -1.329 -1.358 0.455) 1.954 2.209 ( 0.387 0.538 0.842) 1.072 2.281 ( -2.902 -4.618 2.278) 5.911 2.305 ( 2.564 -3.581 3.090) 5.380 2.369 ( 6.965 -0.253 0.970) 7.037 2.386 ( 10.141 -3.060 4.372) 11.460 2.419 ( -0.152 -3.705 2.033) 4.229 2.449 ( -2.835 -0.852 2.498) 3.874 2.539 ( 9.364 1.613 -1.263) 9.586 2.610 ( 3.481 4.734 -4.315) 7.290 2.623 ( 3.508 4.147 -3.561) 6.495 2.748 ( 0.067 -2.854 -3.143) 4.246 2.851 ( -7.692 23.960 3.292) 25.378 2.870 ( -6.897 -1.421 -21.066) 22.212 3.150 ( 8.171 2.850 -2.437) 8.990 3.240 ( 3.278 3.916 -3.434) 6.154 3.292 ( 8.298 1.121 -2.982) 8.889 3.372 ( 4.519 1.118 -5.419) 7.145 3.445 ( 1.610 1.133 3.353) 3.889 3.495 ( -3.730 0.096 6.234) 7.265 3.563 ( 0.592 -12.694 3.003) 13.057 3.576 ( -0.745 -3.268 6.917) 7.686 3.774 ( -5.621 2.263 -1.745) 6.305 3.874 ( -2.276 -0.880 4.203) 4.860 3.907 ( -3.555 -3.898 -1.298) 5.433 3.938 ( -1.746 -0.648 2.455) 3.082 4.039 ( 4.823 -3.796 2.271) 6.544 4.112 ( 4.484 6.021 -4.006) 8.510 4.198 ( -5.852 3.013 -2.488) 7.037 4.239 ( 3.020 -2.255 0.877) 3.869 4.317 ( -2.494 1.192 -0.892) 2.905 5.795 ( 0.771 -2.520 2.515) 3.643 5.860 ( -3.949 -1.197 0.686) 4.183 5.872 ( 0.564 -2.135 3.077) 3.787 5.888 ( 1.429 -3.175 2.544) 4.312 6.013 ( -7.593 1.898 -1.686) 8.006 6.046 ( -1.365 -1.273 0.455) 1.921 6.071 ( -1.352 0.105 1.306) 1.883 6.074 ( -1.732 -0.960 -0.019) 1.980 6.106 ( -2.467 -0.261 1.904) 3.127 6.126 ( -2.290 -2.171 0.766) 3.247 6.140 ( -2.846 -1.455 1.842) 3.689 6.176 ( 2.674 -0.796 1.734) 3.285 6.193 ( 0.229 -1.098 1.508) 1.879 6.207 ( 0.752 -1.539 -0.523) 1.791 6.234 ( -2.044 -1.446 -1.517) 2.928 6.248 ( -2.865 2.077 0.096) 3.540 6.260 ( -2.672 1.833 0.338) 3.258 6.406 ( 1.904 1.181 -0.728) 2.356 6.416 ( 0.949 0.152 -1.963) 2.185 6.467 ( 0.792 -2.000 -0.139) 2.156 6.482 ( 2.059 -0.638 -1.014) 2.382 6.498 ( -0.552 1.713 0.965) 2.042 6.525 ( 1.714 2.794 -0.901) 3.399 6.594 ( 1.077 -3.273 1.348) 3.699 6.625 ( 0.541 -0.486 0.444) 0.852 6.633 ( -5.355 0.410 1.826) 5.672 6.671 ( -2.036 2.203 -0.764) 3.095 6.732 ( -1.231 -0.463 0.036) 1.316 6.765 ( -3.534 -1.607 -0.575) 3.924 6.897 ( 2.890 -0.793 -1.025) 3.167 6.940 ( 1.196 2.656 0.617) 2.978 7.016 ( 1.889 0.295 -1.164) 2.239 7.048 ( -0.134 0.798 -0.647) 1.036 7.068 ( 0.464 -2.880 3.517) 4.570 7.124 ( -4.441 -1.261 0.347) 4.630 7.222 ( -4.436 1.791 -1.695) 5.076 7.355 ( 4.654 -0.899 -0.518) 4.768 7.399 ( 0.821 3.077 0.109) 3.187 7.425 ( 1.833 0.764 -1.462) 2.466 7.467 ( 1.126 -0.428 -0.319) 1.246 7.492 ( 0.845 0.541 -1.742) 2.010 7.583 ( 0.753 -2.320 3.173) 4.002 7.606 ( 3.804 0.967 -1.360) 4.154 7.636 ( 0.035 0.460 0.874) 0.989 7.695 ( -3.120 2.733 -3.590) 5.486 7.794 ( 0.240 -1.147 0.885) 1.468 8.103 ( 6.309 4.035 -1.999) 7.751 8.146 ( 1.681 3.992 -5.644) 7.115 8.291 ( -2.451 -4.431 1.962) 5.431 8.327 ( -5.005 -1.737 2.827) 6.005 8.400 ( -3.496 -3.184 5.455) 7.219 8.594 ( 2.296 0.002 -2.971) 3.755 8.601 ( 2.287 1.822 -0.292) 2.938 8.642 ( 2.521 -1.240 -0.458) 2.846 8.675 ( 0.395 2.820 -0.009) 2.848 8.701 ( -2.346 -0.813 1.317) 2.811 8.737 ( -1.124 0.202 -1.777) 2.112 8.809 ( 1.336 -2.775 1.834) 3.584 8.871 ( -2.994 1.177 0.367) 3.238 9.162 ( 9.332 4.429 -5.995) 11.943 9.322 ( 7.394 0.430 4.216) 8.523 9.425 ( -0.771 -1.543 -4.883) 5.178 9.481 ( 1.953 3.038 -1.012) 3.751 9.536 ( -0.152 0.732 0.514) 0.907 9.561 ( -0.439 -2.361 0.983) 2.595 9.593 ( -2.858 0.479 0.136) 2.901 9.633 ( 1.172 0.791 1.757) 2.256 9.683 ( -3.095 0.506 -2.608) 4.079 9.881 ( -4.887 -3.050 3.264) 6.621 10.078 ( 2.262 0.078 -0.342) 2.289 10.105 ( 0.363 1.292 -0.942) 1.640 10.124 ( 0.527 0.088 -0.279) 0.603 ======================= Grid point 110 (16/18) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 15.845 0.000 0.000) 15.845 1.117 ( 17.900 0.000 0.000) 17.900 1.449 ( -6.355 -0.000 -0.000) 6.355 1.524 ( -2.943 -0.000 -0.000) 2.943 1.580 ( 0.127 0.000 0.000) 0.127 1.654 ( -6.697 -0.000 -0.000) 6.697 1.696 ( -1.578 -0.000 -0.000) 1.578 1.706 ( -4.489 -0.000 -0.000) 4.489 1.734 ( -2.285 -0.000 -0.000) 2.285 1.738 ( -0.660 -0.000 -0.000) 0.660 1.844 ( -5.193 -0.000 -0.000) 5.193 1.868 ( -3.120 -0.000 -0.000) 3.120 1.927 ( -5.295 -0.000 -0.000) 5.295 1.935 ( -9.863 -0.000 -0.000) 9.863 1.969 ( -3.079 -0.000 -0.000) 3.079 2.107 ( -8.842 -0.000 -0.000) 8.842 2.140 ( -4.531 -0.000 -0.000) 4.531 2.155 ( -4.244 -0.000 -0.000) 4.244 2.169 ( -4.436 -0.000 -0.000) 4.436 2.221 ( -7.127 -0.000 -0.000) 7.127 2.236 ( -4.620 -0.000 -0.000) 4.620 2.278 ( 28.091 0.000 0.000) 28.091 2.387 ( 3.749 0.000 0.000) 3.749 2.397 ( 4.203 0.000 0.000) 4.203 2.463 ( 0.879 0.000 0.000) 0.879 2.560 ( 11.148 0.000 0.000) 11.148 2.674 ( 5.216 0.000 0.000) 5.216 2.709 ( 2.578 0.000 0.000) 2.578 2.712 ( 2.467 0.000 0.000) 2.467 3.146 ( -0.848 -0.000 -0.000) 0.848 3.158 ( -4.384 -0.000 -0.000) 4.384 3.173 ( -3.947 -0.000 -0.000) 3.947 3.188 ( -5.317 -0.000 -0.000) 5.317 3.266 ( 4.227 0.000 0.000) 4.227 3.299 ( 7.351 0.000 0.000) 7.351 3.339 ( 8.742 0.000 0.000) 8.742 3.451 ( 5.675 0.000 0.000) 5.675 3.473 ( -1.625 -0.000 -0.000) 1.625 3.599 ( -3.216 -0.000 -0.000) 3.216 3.781 ( 3.633 0.000 0.000) 3.633 3.874 ( 0.115 0.000 0.000) 0.115 3.879 ( -20.709 -0.000 -0.000) 20.709 3.897 ( 4.318 0.000 0.000) 4.318 3.989 ( 4.722 0.000 0.000) 4.722 4.194 ( 7.037 0.000 0.000) 7.037 4.206 ( 5.971 0.000 0.000) 5.971 4.240 ( -9.495 -0.000 -0.000) 9.495 4.330 ( -3.799 -0.000 -0.000) 3.799 5.760 ( 0.881 0.000 0.000) 0.881 5.833 ( 1.321 0.000 0.000) 1.321 5.842 ( 1.050 0.000 0.000) 1.050 5.848 ( -4.340 -0.000 -0.000) 4.340 6.028 ( -0.374 -0.000 -0.000) 0.374 6.047 ( -9.126 -0.000 -0.000) 9.126 6.073 ( -1.237 -0.000 -0.000) 1.237 6.075 ( -2.204 -0.000 -0.000) 2.204 6.075 ( -4.782 -0.000 -0.000) 4.782 6.100 ( -3.085 -0.000 -0.000) 3.085 6.118 ( -2.768 -0.000 -0.000) 2.768 6.156 ( 3.061 0.000 0.000) 3.061 6.172 ( 1.340 0.000 0.000) 1.340 6.203 ( 0.133 0.000 0.000) 0.133 6.239 ( -0.101 -0.000 -0.000) 0.101 6.263 ( -3.744 -0.000 -0.000) 3.744 6.285 ( -2.881 -0.000 -0.000) 2.881 6.415 ( -0.492 -0.000 -0.000) 0.492 6.419 ( 2.832 0.000 0.000) 2.832 6.451 ( 1.906 0.000 0.000) 1.906 6.464 ( -0.725 -0.000 -0.000) 0.725 6.512 ( -2.319 -0.000 -0.000) 2.319 6.531 ( 4.444 0.000 0.000) 4.444 6.577 ( 2.737 0.000 0.000) 2.737 6.622 ( 2.357 0.000 0.000) 2.357 6.634 ( -8.240 -0.000 -0.000) 8.240 6.667 ( -5.128 -0.000 -0.000) 5.128 6.738 ( -0.832 -0.000 -0.000) 0.832 6.793 ( -2.639 -0.000 -0.000) 2.639 6.896 ( 2.151 0.000 0.000) 2.151 6.939 ( 3.794 0.000 0.000) 3.794 6.989 ( 1.575 0.000 0.000) 1.575 7.031 ( -1.664 -0.000 -0.000) 1.664 7.077 ( 0.189 0.000 0.000) 0.189 7.109 ( -4.498 -0.000 -0.000) 4.498 7.262 ( -6.801 -0.000 -0.000) 6.801 7.354 ( 5.705 0.000 0.000) 5.705 7.426 ( -0.029 -0.000 -0.000) 0.029 7.439 ( 5.066 0.000 0.000) 5.066 7.464 ( -1.263 -0.000 -0.000) 1.263 7.518 ( 0.372 0.000 0.000) 0.372 7.526 ( 1.618 0.000 0.000) 1.618 7.627 ( 3.751 0.000 0.000) 3.751 7.630 ( 1.655 0.000 0.000) 1.655 7.747 ( -3.883 -0.000 -0.000) 3.883 7.773 ( 2.374 0.000 0.000) 2.374 8.152 ( 7.019 0.000 0.000) 7.019 8.229 ( -2.030 -0.000 -0.000) 2.030 8.268 ( -0.574 -0.000 -0.000) 0.574 8.292 ( -5.532 -0.000 -0.000) 5.532 8.298 ( -2.304 -0.000 -0.000) 2.304 8.622 ( 2.445 0.000 0.000) 2.445 8.622 ( 4.349 0.000 0.000) 4.349 8.626 ( 1.090 0.000 0.000) 1.090 8.678 ( -2.288 -0.000 -0.000) 2.288 8.724 ( 0.536 0.000 0.000) 0.536 8.738 ( 1.416 0.000 0.000) 1.416 8.767 ( -1.895 -0.000 -0.000) 1.895 8.875 ( -3.635 -0.000 -0.000) 3.635 9.259 ( 9.596 0.000 0.000) 9.596 9.276 ( 11.129 0.000 0.000) 11.129 9.476 ( -1.067 -0.000 -0.000) 1.067 9.493 ( 1.625 0.000 0.000) 1.625 9.515 ( 2.454 0.000 0.000) 2.454 9.547 ( -2.006 -0.000 -0.000) 2.006 9.596 ( -3.259 -0.000 -0.000) 3.259 9.627 ( 0.556 0.000 0.000) 0.556 9.713 ( -3.827 -0.000 -0.000) 3.827 9.826 ( -6.569 -0.000 -0.000) 6.569 10.082 ( 2.619 0.000 0.000) 2.619 10.121 ( 0.860 0.000 0.000) 0.860 10.126 ( 0.225 0.000 0.000) 0.225 ======================= Grid point 115 (17/18) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 3.563 3.788 0.000) 5.200 1.320 ( 6.587 7.720 0.000) 10.148 1.343 ( 1.217 0.756 0.000) 1.433 1.449 ( 3.882 -0.207 0.000) 3.887 1.533 ( -5.803 -1.735 -0.000) 6.057 1.638 ( -1.557 1.371 -0.000) 2.075 1.645 ( 1.105 -2.245 0.000) 2.502 1.676 ( -2.750 -1.930 -0.000) 3.359 1.727 ( 1.117 0.778 0.000) 1.361 1.764 ( 0.026 -3.114 -0.000) 3.114 1.783 ( -2.921 -1.672 -0.000) 3.366 1.836 ( -5.647 -3.977 -0.000) 6.907 1.872 ( -2.035 -4.149 -0.000) 4.622 1.895 ( -7.373 -5.994 -0.000) 9.502 1.949 ( -4.417 -4.433 -0.000) 6.258 2.030 ( -2.679 -1.224 -0.000) 2.945 2.058 ( -2.825 -5.830 -0.000) 6.478 2.103 ( -3.632 -1.597 -0.000) 3.968 2.150 ( -6.459 -5.186 -0.000) 8.284 2.165 ( -7.178 -8.920 -0.000) 11.450 2.233 ( 1.321 1.352 0.000) 1.890 2.422 ( 3.477 3.640 0.000) 5.034 2.451 ( 3.174 0.389 0.000) 3.197 2.452 ( 0.616 3.328 0.000) 3.385 2.668 ( 3.127 7.250 0.000) 7.896 2.675 ( 7.218 2.984 0.000) 7.811 2.717 ( 2.758 2.978 0.000) 4.059 2.717 ( 17.418 0.255 0.000) 17.420 2.745 ( -3.777 28.402 0.000) 28.652 2.783 ( 12.755 -3.314 0.000) 13.178 3.113 ( -0.247 0.513 -0.000) 0.570 3.143 ( -2.091 -1.329 -0.000) 2.477 3.296 ( -0.184 -1.091 -0.000) 1.107 3.298 ( -2.883 -0.419 -0.000) 2.914 3.419 ( 3.682 -2.830 0.000) 4.644 3.424 ( 5.905 6.192 0.000) 8.556 3.500 ( 1.489 0.760 0.000) 1.672 3.512 ( -1.084 2.375 -0.000) 2.611 3.576 ( -16.364 1.883 -0.000) 16.472 3.591 ( -0.027 -17.213 -0.000) 17.213 3.832 ( -0.512 -0.219 -0.000) 0.557 3.863 ( -2.150 -2.185 -0.000) 3.066 3.937 ( 0.532 0.325 0.000) 0.623 4.061 ( -0.047 0.496 0.000) 0.498 4.123 ( -3.139 -3.656 -0.000) 4.819 4.242 ( 3.073 3.441 0.000) 4.613 4.250 ( 2.676 2.440 0.000) 3.622 4.304 ( -0.746 -0.759 -0.000) 1.064 5.779 ( -0.335 -0.378 -0.000) 0.505 5.807 ( -2.409 -2.389 -0.000) 3.392 5.845 ( 0.559 0.895 0.000) 1.055 5.902 ( 1.081 -7.429 -0.000) 7.508 5.904 ( -7.286 0.953 -0.000) 7.348 6.038 ( -1.269 0.678 -0.000) 1.439 6.041 ( 0.574 -1.609 -0.000) 1.708 6.059 ( -1.075 -1.160 -0.000) 1.582 6.069 ( -1.215 -0.853 -0.000) 1.485 6.090 ( -2.543 -1.432 -0.000) 2.919 6.091 ( -1.613 -2.871 -0.000) 3.293 6.190 ( 1.311 -0.498 0.000) 1.402 6.203 ( -2.179 1.476 -0.000) 2.632 6.207 ( 1.708 0.644 0.000) 1.826 6.220 ( -0.467 -2.457 -0.000) 2.501 6.223 ( -0.090 2.500 0.000) 2.502 6.253 ( 0.334 -1.460 -0.000) 1.498 6.426 ( -1.542 -0.766 -0.000) 1.721 6.434 ( -0.367 0.589 -0.000) 0.694 6.453 ( 0.769 2.438 0.000) 2.556 6.482 ( 1.732 -1.594 0.000) 2.354 6.515 ( -1.742 -4.634 -0.000) 4.951 6.524 ( -3.439 0.459 -0.000) 3.469 6.574 ( 2.295 0.542 0.000) 2.358 6.603 ( 0.657 -1.966 -0.000) 2.073 6.607 ( -3.576 0.944 -0.000) 3.699 6.699 ( 5.035 0.508 0.000) 5.061 6.708 ( 0.214 1.798 0.000) 1.811 6.752 ( -1.965 0.770 -0.000) 2.111 6.918 ( 1.734 1.452 0.000) 2.262 6.968 ( -0.846 -1.552 -0.000) 1.768 7.010 ( -0.814 0.648 -0.000) 1.041 7.039 ( 0.792 -4.304 -0.000) 4.376 7.054 ( -4.924 -0.718 -0.000) 4.976 7.079 ( 1.227 1.168 0.000) 1.694 7.195 ( -0.609 -0.677 -0.000) 0.911 7.408 ( 1.187 3.536 0.000) 3.730 7.420 ( 3.403 -0.179 0.000) 3.408 7.445 ( -1.062 0.301 -0.000) 1.104 7.496 ( 2.872 0.059 0.000) 2.872 7.501 ( -0.547 2.484 0.000) 2.543 7.542 ( -1.975 -2.280 -0.000) 3.016 7.651 ( 2.454 1.934 0.000) 3.124 7.680 ( -2.279 2.985 -0.000) 3.755 7.682 ( 2.994 -1.800 0.000) 3.494 7.799 ( 0.862 0.906 0.000) 1.250 8.201 ( 5.383 2.254 0.000) 5.836 8.204 ( 1.277 2.276 0.000) 2.610 8.232 ( -2.945 -0.394 -0.000) 2.971 8.264 ( -3.174 -2.115 -0.000) 3.814 8.314 ( -2.785 -4.466 -0.000) 5.264 8.629 ( 1.309 1.823 0.000) 2.245 8.637 ( 0.507 0.399 0.000) 0.646 8.663 ( -1.340 -1.342 -0.000) 1.897 8.673 ( 1.924 3.074 0.000) 3.626 8.701 ( 2.934 0.092 0.000) 2.936 8.741 ( -1.064 0.707 -0.000) 1.278 8.790 ( -1.141 -0.907 -0.000) 1.458 8.830 ( -2.283 -2.869 -0.000) 3.666 9.323 ( 6.334 9.119 0.000) 11.102 9.388 ( 7.672 -1.017 0.000) 7.739 9.445 ( -3.257 5.360 -0.000) 6.272 9.515 ( 0.863 -1.083 0.000) 1.385 9.530 ( 2.803 2.036 0.000) 3.464 9.553 ( -3.179 0.419 -0.000) 3.206 9.556 ( -0.075 -3.477 -0.000) 3.477 9.640 ( 1.821 -1.879 0.000) 2.617 9.658 ( -3.083 0.631 -0.000) 3.147 9.781 ( -5.398 -5.588 -0.000) 7.769 10.107 ( 1.440 1.493 0.000) 2.075 10.122 ( 0.585 0.405 0.000) 0.712 10.127 ( 0.077 0.220 0.000) 0.233 ======================= Grid point 163 (18/18) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -0.000 -0.000 0.000) 0.000 1.346 ( -0.000 -0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.476 ( -0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.636 ( -0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 -0.000 0.000) 0.000 1.691 ( -0.000 -0.000 0.000) 0.000 1.749 ( 0.000 0.000 -0.000) 0.000 1.749 ( -0.000 -0.000 0.000) 0.000 1.802 ( -0.000 -0.000 0.000) 0.000 1.821 ( -0.000 0.000 -0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.992 ( -0.000 -0.000 0.000) 0.000 1.992 ( -0.000 -0.000 0.000) 0.000 2.062 ( -0.000 0.000 0.000) 0.000 2.062 ( 0.000 -0.000 0.000) 0.000 2.062 ( -0.000 0.000 0.000) 0.000 2.256 ( -0.000 -0.000 0.000) 0.000 2.480 ( -0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 -0.000 0.000) 0.000 2.767 ( -0.000 -0.000 0.000) 0.000 3.088 ( -0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.088 ( -0.000 -0.000 0.000) 0.000 3.122 ( 0.000 0.000 -0.000) 0.000 3.122 ( 0.000 -0.000 0.000) 0.000 3.122 ( 0.000 -0.000 0.000) 0.000 3.447 ( 0.000 0.000 -0.000) 0.000 3.447 ( -0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.535 ( -0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 -0.000 0.000) 0.000 3.828 ( -0.000 -0.000 0.000) 0.000 3.828 ( -0.000 -0.000 0.000) 0.000 3.941 ( -0.000 -0.000 0.000) 0.000 4.060 ( -0.000 -0.000 0.000) 0.000 4.060 ( -0.000 -0.000 0.000) 0.000 4.291 ( -0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 -0.000 0.000) 0.000 5.774 ( -0.000 -0.000 0.000) 0.000 5.774 ( -0.000 -0.000 0.000) 0.000 5.857 ( 0.000 -0.000 0.000) 0.000 5.857 ( 0.000 -0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 6.041 ( -0.000 0.000 0.000) 0.000 6.041 ( -0.000 -0.000 0.000) 0.000 6.041 ( -0.000 -0.000 0.000) 0.000 6.053 ( 0.000 -0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.053 ( -0.000 0.000 0.000) 0.000 6.188 ( 0.000 -0.000 -0.000) 0.000 6.199 ( -0.000 -0.000 0.000) 0.000 6.199 ( -0.000 -0.000 0.000) 0.000 6.247 ( 0.000 0.000 0.000) 0.000 6.247 ( -0.000 -0.000 0.000) 0.000 6.247 ( 0.000 0.000 0.000) 0.000 6.393 ( 0.000 0.000 -0.000) 0.000 6.393 ( -0.000 -0.000 0.000) 0.000 6.482 ( 0.000 -0.000 0.000) 0.000 6.482 ( -0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.515 ( -0.000 -0.000 0.000) 0.000 6.587 ( -0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 -0.000 0.000) 0.000 6.751 ( -0.000 0.000 0.000) 0.000 6.751 ( 0.000 -0.000 0.000) 0.000 6.751 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 -0.000) 0.000 6.930 ( -0.000 -0.000 0.000) 0.000 7.010 ( -0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.097 ( -0.000 -0.000 0.000) 0.000 7.194 ( -0.000 -0.000 0.000) 0.000 7.443 ( -0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 -0.000 0.000) 0.000 7.512 ( -0.000 0.000 0.000) 0.000 7.512 ( 0.000 0.000 0.000) 0.000 7.512 ( 0.000 -0.000 0.000) 0.000 7.685 ( -0.000 0.000 0.000) 0.000 7.685 ( -0.000 0.000 0.000) 0.000 7.685 ( 0.000 0.000 0.000) 0.000 7.821 ( -0.000 -0.000 0.000) 0.000 8.202 ( -0.000 -0.000 0.000) 0.000 8.202 ( -0.000 -0.000 0.000) 0.000 8.258 ( 0.000 -0.000 0.000) 0.000 8.258 ( -0.000 0.000 0.000) 0.000 8.258 ( 0.000 0.000 0.000) 0.000 8.644 ( -0.000 0.000 0.000) 0.000 8.644 ( 0.000 0.000 0.000) 0.000 8.644 ( 0.000 0.000 0.000) 0.000 8.740 ( -0.000 0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.740 ( 0.000 0.000 0.000) 0.000 8.762 ( 0.000 0.000 -0.000) 0.000 8.762 ( -0.000 -0.000 0.000) 0.000 9.460 ( -0.000 0.000 -0.000) 0.000 9.460 ( 0.000 0.000 0.000) 0.000 9.460 ( 0.000 0.000 0.000) 0.000 9.511 ( -0.000 0.000 0.000) 0.000 9.511 ( 0.000 0.000 0.000) 0.000 9.511 ( 0.000 0.000 0.000) 0.000 9.619 ( -0.000 -0.000 0.000) 0.000 9.639 ( -0.000 0.000 -0.000) 0.000 9.639 ( -0.000 -0.000 0.000) 0.000 9.639 ( 0.000 -0.000 0.000) 0.000 10.129 ( 0.000 -0.000 0.000) 0.000 10.129 ( 0.000 0.000 0.000) 0.000 10.129 ( 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 2304.381 2304.381 2304.381 0.000 0.000 0.000 3/25920 20.0 305.144 305.144 305.144 0.000 0.000 0.000 3/25920 30.0 120.905 120.905 120.905 0.000 0.000 0.000 3/25920 40.0 68.522 68.522 68.522 0.000 0.000 0.000 3/25920 50.0 45.117 45.117 45.117 0.000 0.000 0.000 3/25920 60.0 32.216 32.216 32.216 0.000 0.000 0.000 3/25920 70.0 24.332 24.332 24.332 0.000 0.000 0.000 3/25920 80.0 19.195 19.195 19.195 0.000 0.000 0.000 3/25920 90.0 15.680 15.680 15.680 0.000 0.000 0.000 3/25920 100.0 13.174 13.174 13.174 0.000 0.000 0.000 3/25920 110.0 11.323 11.323 11.323 0.000 0.000 0.000 3/25920 120.0 9.912 9.912 9.912 0.000 0.000 0.000 3/25920 130.0 8.809 8.809 8.809 0.000 0.000 0.000 3/25920 140.0 7.925 7.925 7.925 0.000 0.000 0.000 3/25920 150.0 7.204 7.204 7.204 0.000 0.000 0.000 3/25920 160.0 6.605 6.605 6.605 0.000 0.000 0.000 3/25920 170.0 6.100 6.100 6.100 0.000 0.000 0.000 3/25920 180.0 5.669 5.669 5.669 0.000 0.000 0.000 3/25920 190.0 5.297 5.297 5.297 0.000 0.000 0.000 3/25920 200.0 4.972 4.972 4.972 0.000 0.000 0.000 3/25920 210.0 4.686 4.686 4.686 0.000 0.000 0.000 3/25920 220.0 4.433 4.433 4.433 0.000 0.000 0.000 3/25920 230.0 4.207 4.207 4.207 0.000 0.000 0.000 3/25920 240.0 4.003 4.003 4.003 0.000 0.000 0.000 3/25920 250.0 3.819 3.819 3.819 0.000 0.000 0.000 3/25920 260.0 3.652 3.652 3.652 0.000 0.000 0.000 3/25920 270.0 3.499 3.499 3.499 0.000 0.000 0.000 3/25920 280.0 3.360 3.360 3.360 0.000 0.000 0.000 3/25920 290.0 3.231 3.231 3.231 0.000 0.000 0.000 3/25920 300.0 3.112 3.112 3.112 0.000 0.000 0.000 3/25920 310.0 3.002 3.002 3.002 0.000 0.000 0.000 3/25920 320.0 2.900 2.900 2.900 0.000 0.000 0.000 3/25920 330.0 2.805 2.805 2.805 0.000 0.000 0.000 3/25920 340.0 2.716 2.716 2.716 0.000 0.000 0.000 3/25920 350.0 2.633 2.633 2.633 0.000 0.000 0.000 3/25920 360.0 2.554 2.554 2.554 0.000 0.000 0.000 3/25920 370.0 2.481 2.481 2.481 0.000 0.000 0.000 3/25920 380.0 2.412 2.412 2.412 0.000 0.000 0.000 3/25920 390.0 2.346 2.346 2.346 0.000 0.000 0.000 3/25920 400.0 2.284 2.284 2.284 0.000 0.000 0.000 3/25920 410.0 2.226 2.226 2.226 0.000 0.000 0.000 3/25920 420.0 2.170 2.170 2.170 0.000 0.000 0.000 3/25920 430.0 2.118 2.118 2.118 0.000 0.000 0.000 3/25920 440.0 2.067 2.067 2.067 0.000 0.000 0.000 3/25920 450.0 2.020 2.020 2.020 0.000 0.000 0.000 3/25920 460.0 1.974 1.974 1.974 0.000 0.000 0.000 3/25920 470.0 1.931 1.931 1.931 0.000 0.000 0.000 3/25920 480.0 1.889 1.889 1.889 0.000 0.000 0.000 3/25920 490.0 1.849 1.849 1.849 0.000 0.000 0.000 3/25920 500.0 1.811 1.811 1.811 0.000 0.000 0.000 3/25920 510.0 1.775 1.775 1.775 0.000 0.000 0.000 3/25920 520.0 1.740 1.740 1.740 0.000 0.000 0.000 3/25920 530.0 1.706 1.706 1.706 0.000 0.000 0.000 3/25920 540.0 1.674 1.674 1.674 0.000 0.000 0.000 3/25920 550.0 1.643 1.643 1.643 0.000 0.000 0.000 3/25920 560.0 1.613 1.613 1.613 0.000 0.000 0.000 3/25920 570.0 1.584 1.584 1.584 0.000 0.000 0.000 3/25920 580.0 1.556 1.556 1.556 0.000 0.000 0.000 3/25920 590.0 1.529 1.529 1.529 0.000 0.000 0.000 3/25920 600.0 1.503 1.503 1.503 0.000 0.000 0.000 3/25920 610.0 1.478 1.478 1.478 0.000 0.000 0.000 3/25920 620.0 1.454 1.454 1.454 0.000 0.000 0.000 3/25920 630.0 1.431 1.431 1.431 0.000 0.000 0.000 3/25920 640.0 1.408 1.408 1.408 0.000 0.000 0.000 3/25920 650.0 1.386 1.386 1.386 0.000 0.000 0.000 3/25920 660.0 1.365 1.365 1.365 0.000 0.000 0.000 3/25920 670.0 1.345 1.345 1.345 0.000 0.000 0.000 3/25920 680.0 1.325 1.325 1.325 0.000 0.000 0.000 3/25920 690.0 1.305 1.305 1.305 0.000 0.000 0.000 3/25920 700.0 1.287 1.287 1.287 0.000 0.000 0.000 3/25920 710.0 1.268 1.268 1.268 0.000 0.000 0.000 3/25920 720.0 1.251 1.251 1.251 0.000 0.000 0.000 3/25920 730.0 1.233 1.233 1.233 0.000 0.000 0.000 3/25920 740.0 1.217 1.217 1.217 0.000 0.000 0.000 3/25920 750.0 1.200 1.200 1.200 0.000 0.000 0.000 3/25920 760.0 1.185 1.185 1.185 0.000 0.000 0.000 3/25920 770.0 1.169 1.169 1.169 0.000 0.000 0.000 3/25920 780.0 1.154 1.154 1.154 0.000 0.000 0.000 3/25920 790.0 1.140 1.140 1.140 0.000 0.000 0.000 3/25920 800.0 1.125 1.125 1.125 0.000 0.000 0.000 3/25920 810.0 1.111 1.111 1.111 0.000 0.000 0.000 3/25920 820.0 1.098 1.098 1.098 0.000 0.000 0.000 3/25920 830.0 1.085 1.085 1.085 0.000 0.000 0.000 3/25920 840.0 1.072 1.072 1.072 0.000 0.000 0.000 3/25920 850.0 1.059 1.059 1.059 0.000 0.000 0.000 3/25920 860.0 1.047 1.047 1.047 0.000 0.000 0.000 3/25920 870.0 1.035 1.035 1.035 0.000 0.000 0.000 3/25920 880.0 1.023 1.023 1.023 0.000 0.000 0.000 3/25920 890.0 1.012 1.012 1.012 0.000 0.000 0.000 3/25920 900.0 1.000 1.000 1.000 0.000 0.000 0.000 3/25920 910.0 0.990 0.990 0.990 0.000 0.000 0.000 3/25920 920.0 0.979 0.979 0.979 0.000 0.000 0.000 3/25920 930.0 0.968 0.968 0.968 0.000 0.000 0.000 3/25920 940.0 0.958 0.958 0.958 0.000 0.000 0.000 3/25920 950.0 0.948 0.948 0.948 0.000 0.000 0.000 3/25920 960.0 0.938 0.938 0.938 0.000 0.000 0.000 3/25920 970.0 0.929 0.929 0.929 0.000 0.000 0.000 3/25920 980.0 0.919 0.919 0.919 0.000 0.000 0.000 3/25920 990.0 0.910 0.910 0.910 0.000 0.000 0.000 3/25920 1000.0 0.901 0.901 0.901 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 2026-01-08 04:43:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|