----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:30:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.432402445000000 5.432402445000000 5.432402445000000 b 5.432402445000000 -5.432402445000000 5.432402445000000 c 5.432402445000000 5.432402445000000 -5.432402445000000 Atomic positions (fractional): *1 O 0.25946598137527 0.98834592055455 0.52893759867214 15.999 2 O 0.52893759867214 0.25946598137527 0.98834592055455 15.999 3 O 0.98834592055455 0.52893759867214 0.25946598137527 15.999 4 O 0.77112006082072 0.54059167811759 0.51165407944545 15.999 5 O 0.73052838270314 0.97106240132786 0.95940832188241 15.999 6 O 0.97106240132786 0.95940832188241 0.73052838270314 15.999 7 O 0.76947161729686 0.72887993917928 0.24053401862473 15.999 8 O 0.51165407944545 0.77112006082072 0.54059167811759 15.999 9 O 0.72887993917928 0.24053401862473 0.76947161729686 15.999 10 O 0.24053401862473 0.76947161729686 0.72887993917928 15.999 11 O 0.54059167811759 0.51165407944545 0.77112006082072 15.999 12 O 0.95940832188241 0.73052838270314 0.97106240132786 15.999 13 O 0.74053401862473 0.01165407944545 0.47106240132786 15.999 14 O 0.47106240132786 0.74053401862473 0.01165407944545 15.999 15 O 0.01165407944545 0.47106240132786 0.74053401862473 15.999 16 O 0.22887993917928 0.45940832188241 0.48834592055455 15.999 17 O 0.26947161729686 0.02893759867214 0.04059167811759 15.999 18 O 0.02893759867214 0.04059167811759 0.26947161729686 15.999 19 O 0.23052838270314 0.27112006082072 0.75946598137527 15.999 20 O 0.48834592055455 0.22887993917928 0.45940832188241 15.999 21 O 0.27112006082072 0.75946598137527 0.23052838270314 15.999 22 O 0.75946598137527 0.23052838270314 0.27112006082072 15.999 23 O 0.45940832188241 0.48834592055455 0.22887993917928 15.999 24 O 0.04059167811759 0.26947161729686 0.02893759867214 15.999 *25 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 26 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 27 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 28 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 *29 Sm 0.53152675287386 0.28152675287386 0.25000000000000 150.360 30 Sm 0.25000000000000 0.53152675287386 0.28152675287386 150.360 31 Sm 0.28152675287386 0.25000000000000 0.53152675287386 150.360 32 Sm 0.75000000000000 0.96847324712614 0.21847324712614 150.360 33 Sm 0.21847324712614 0.75000000000000 0.96847324712614 150.360 34 Sm 0.96847324712614 0.21847324712614 0.75000000000000 150.360 35 Sm 0.46847324712614 0.71847324712614 0.75000000000000 150.360 36 Sm 0.75000000000000 0.46847324712614 0.71847324712614 150.360 37 Sm 0.71847324712614 0.75000000000000 0.46847324712614 150.360 38 Sm 0.25000000000000 0.03152675287386 0.78152675287386 150.360 39 Sm 0.78152675287386 0.25000000000000 0.03152675287386 150.360 40 Sm 0.03152675287386 0.78152675287386 0.25000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.864804890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.864804890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.864804890000000 Atomic positions (fractional): *1 O 0.12890876892571 0.40002882974643 0.85943715162884 15.999 > 1 2 O 0.35943715162884 0.62890876892571 0.90002882974643 15.999 > 2 3 O 0.90002882974643 0.35943715162884 0.62890876892571 15.999 > 3 4 O 0.14056284837116 0.37109123107429 0.40002882974643 15.999 > 4 5 O 0.09997117025357 0.85943715162884 0.87109123107429 15.999 > 5 6 O 0.35943715162884 0.37109123107429 0.59997117025357 15.999 > 6 7 O 0.09997117025357 0.14056284837116 0.62890876892571 15.999 > 7 8 O 0.90002882974643 0.64056284837116 0.87109123107429 15.999 > 8 9 O 0.14056284837116 0.62890876892571 0.09997117025357 15.999 > 9 10 O 0.12890876892571 0.59997117025357 0.64056284837116 15.999 > 10 11 O 0.37109123107429 0.40002882974643 0.14056284837116 15.999 > 11 12 O 0.37109123107429 0.59997117025357 0.35943715162884 15.999 > 12 13 O 0.37109123107429 0.09997117025357 0.64056284837116 15.999 > 13 14 O 0.14056284837116 0.87109123107429 0.59997117025357 15.999 > 14 15 O 0.59997117025357 0.14056284837116 0.87109123107429 15.999 > 15 16 O 0.35943715162884 0.12890876892571 0.09997117025357 15.999 > 16 17 O 0.40002882974643 0.64056284837116 0.62890876892571 15.999 > 17 18 O 0.14056284837116 0.12890876892571 0.90002882974643 15.999 > 18 19 O 0.40002882974643 0.35943715162884 0.87109123107429 15.999 > 19 20 O 0.59997117025357 0.85943715162884 0.62890876892571 15.999 > 20 21 O 0.35943715162884 0.87109123107429 0.40002882974643 15.999 > 21 22 O 0.37109123107429 0.90002882974643 0.85943715162884 15.999 > 22 23 O 0.12890876892571 0.09997117025357 0.35943715162884 15.999 > 23 24 O 0.12890876892571 0.90002882974643 0.14056284837116 15.999 > 24 25 O 0.62890876892571 0.90002882974643 0.35943715162884 15.999 > 1 26 O 0.85943715162884 0.12890876892571 0.40002882974643 15.999 > 2 27 O 0.40002882974643 0.85943715162884 0.12890876892571 15.999 > 3 28 O 0.64056284837116 0.87109123107429 0.90002882974643 15.999 > 4 29 O 0.59997117025357 0.35943715162884 0.37109123107429 15.999 > 5 30 O 0.85943715162884 0.87109123107429 0.09997117025357 15.999 > 6 31 O 0.59997117025357 0.64056284837116 0.12890876892571 15.999 > 7 32 O 0.40002882974643 0.14056284837116 0.37109123107429 15.999 > 8 33 O 0.64056284837116 0.12890876892571 0.59997117025357 15.999 > 9 34 O 0.62890876892571 0.09997117025357 0.14056284837116 15.999 > 10 35 O 0.87109123107429 0.90002882974643 0.64056284837116 15.999 > 11 36 O 0.87109123107429 0.09997117025357 0.85943715162884 15.999 > 12 37 O 0.87109123107429 0.59997117025357 0.14056284837116 15.999 > 13 38 O 0.64056284837116 0.37109123107429 0.09997117025357 15.999 > 14 39 O 0.09997117025357 0.64056284837116 0.37109123107429 15.999 > 15 40 O 0.85943715162884 0.62890876892571 0.59997117025357 15.999 > 16 41 O 0.90002882974643 0.14056284837116 0.12890876892571 15.999 > 17 42 O 0.64056284837116 0.62890876892571 0.40002882974643 15.999 > 18 43 O 0.90002882974643 0.85943715162884 0.37109123107429 15.999 > 19 44 O 0.09997117025357 0.35943715162884 0.12890876892571 15.999 > 20 45 O 0.85943715162884 0.37109123107429 0.90002882974643 15.999 > 21 46 O 0.87109123107429 0.40002882974643 0.35943715162884 15.999 > 22 47 O 0.62890876892571 0.59997117025357 0.85943715162884 15.999 > 23 48 O 0.62890876892571 0.40002882974643 0.64056284837116 15.999 > 24 *49 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 25 50 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 26 51 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 27 52 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 28 *53 Sm 0.00000000000000 0.25000000000000 0.28152675287386 150.360 > 29 54 Sm 0.78152675287386 0.50000000000000 0.75000000000000 150.360 > 30 55 Sm 0.25000000000000 0.28152675287386 0.00000000000000 150.360 > 31 56 Sm 0.21847324712614 0.00000000000000 0.75000000000000 150.360 > 32 57 Sm 0.75000000000000 0.21847324712614 0.00000000000000 150.360 > 33 58 Sm 0.50000000000000 0.25000000000000 0.71847324712614 150.360 > 34 59 Sm 0.50000000000000 0.25000000000000 0.21847324712614 150.360 > 35 60 Sm 0.71847324712614 0.00000000000000 0.75000000000000 150.360 > 36 61 Sm 0.25000000000000 0.21847324712614 0.50000000000000 150.360 > 37 62 Sm 0.28152675287386 0.50000000000000 0.75000000000000 150.360 > 38 63 Sm 0.75000000000000 0.28152675287386 0.50000000000000 150.360 > 39 64 Sm 0.00000000000000 0.25000000000000 0.78152675287386 150.360 > 40 65 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 25 66 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 26 67 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 27 68 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 28 69 Sm 0.50000000000000 0.75000000000000 0.78152675287386 150.360 > 29 70 Sm 0.28152675287386 0.00000000000000 0.25000000000000 150.360 > 30 71 Sm 0.75000000000000 0.78152675287386 0.50000000000000 150.360 > 31 72 Sm 0.71847324712614 0.50000000000000 0.25000000000000 150.360 > 32 73 Sm 0.25000000000000 0.71847324712614 0.50000000000000 150.360 > 33 74 Sm 0.00000000000000 0.75000000000000 0.21847324712614 150.360 > 34 75 Sm 0.00000000000000 0.75000000000000 0.71847324712614 150.360 > 35 76 Sm 0.21847324712614 0.50000000000000 0.25000000000000 150.360 > 36 77 Sm 0.75000000000000 0.71847324712614 0.00000000000000 150.360 > 37 78 Sm 0.78152675287386 0.00000000000000 0.25000000000000 150.360 > 38 79 Sm 0.25000000000000 0.78152675287386 0.00000000000000 150.360 > 39 80 Sm 0.50000000000000 0.75000000000000 0.28152675287386 150.360 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.864804890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.864804890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.864804890000000 Atomic positions (fractional): *1 O 0.12890876892571 0.40002882974643 0.85943715162884 15.999 > 1 2 O 0.35943715162884 0.62890876892571 0.90002882974643 15.999 > 2 3 O 0.90002882974643 0.35943715162884 0.62890876892571 15.999 > 3 4 O 0.14056284837116 0.37109123107429 0.40002882974643 15.999 > 4 5 O 0.09997117025357 0.85943715162884 0.87109123107429 15.999 > 5 6 O 0.35943715162884 0.37109123107429 0.59997117025357 15.999 > 6 7 O 0.09997117025357 0.14056284837116 0.62890876892571 15.999 > 7 8 O 0.90002882974643 0.64056284837116 0.87109123107429 15.999 > 8 9 O 0.14056284837116 0.62890876892571 0.09997117025357 15.999 > 9 10 O 0.12890876892571 0.59997117025357 0.64056284837116 15.999 > 10 11 O 0.37109123107429 0.40002882974643 0.14056284837116 15.999 > 11 12 O 0.37109123107429 0.59997117025357 0.35943715162884 15.999 > 12 13 O 0.37109123107429 0.09997117025357 0.64056284837116 15.999 > 13 14 O 0.14056284837116 0.87109123107429 0.59997117025357 15.999 > 14 15 O 0.59997117025357 0.14056284837116 0.87109123107429 15.999 > 15 16 O 0.35943715162884 0.12890876892571 0.09997117025357 15.999 > 16 17 O 0.40002882974643 0.64056284837116 0.62890876892571 15.999 > 17 18 O 0.14056284837116 0.12890876892571 0.90002882974643 15.999 > 18 19 O 0.40002882974643 0.35943715162884 0.87109123107429 15.999 > 19 20 O 0.59997117025357 0.85943715162884 0.62890876892571 15.999 > 20 21 O 0.35943715162884 0.87109123107429 0.40002882974643 15.999 > 21 22 O 0.37109123107429 0.90002882974643 0.85943715162884 15.999 > 22 23 O 0.12890876892571 0.09997117025357 0.35943715162884 15.999 > 23 24 O 0.12890876892571 0.90002882974643 0.14056284837116 15.999 > 24 25 O 0.62890876892571 0.90002882974643 0.35943715162884 15.999 > 1 26 O 0.85943715162884 0.12890876892571 0.40002882974643 15.999 > 2 27 O 0.40002882974643 0.85943715162884 0.12890876892571 15.999 > 3 28 O 0.64056284837116 0.87109123107429 0.90002882974643 15.999 > 4 29 O 0.59997117025357 0.35943715162884 0.37109123107429 15.999 > 5 30 O 0.85943715162884 0.87109123107429 0.09997117025357 15.999 > 6 31 O 0.59997117025357 0.64056284837116 0.12890876892571 15.999 > 7 32 O 0.40002882974643 0.14056284837116 0.37109123107429 15.999 > 8 33 O 0.64056284837116 0.12890876892571 0.59997117025357 15.999 > 9 34 O 0.62890876892571 0.09997117025357 0.14056284837116 15.999 > 10 35 O 0.87109123107429 0.90002882974643 0.64056284837116 15.999 > 11 36 O 0.87109123107429 0.09997117025357 0.85943715162884 15.999 > 12 37 O 0.87109123107429 0.59997117025357 0.14056284837116 15.999 > 13 38 O 0.64056284837116 0.37109123107429 0.09997117025357 15.999 > 14 39 O 0.09997117025357 0.64056284837116 0.37109123107429 15.999 > 15 40 O 0.85943715162884 0.62890876892571 0.59997117025357 15.999 > 16 41 O 0.90002882974643 0.14056284837116 0.12890876892571 15.999 > 17 42 O 0.64056284837116 0.62890876892571 0.40002882974643 15.999 > 18 43 O 0.90002882974643 0.85943715162884 0.37109123107429 15.999 > 19 44 O 0.09997117025357 0.35943715162884 0.12890876892571 15.999 > 20 45 O 0.85943715162884 0.37109123107429 0.90002882974643 15.999 > 21 46 O 0.87109123107429 0.40002882974643 0.35943715162884 15.999 > 22 47 O 0.62890876892571 0.59997117025357 0.85943715162884 15.999 > 23 48 O 0.62890876892571 0.40002882974643 0.64056284837116 15.999 > 24 *49 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 25 50 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 26 51 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 27 52 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 28 *53 Sm 0.00000000000000 0.25000000000000 0.28152675287386 150.360 > 29 54 Sm 0.78152675287386 0.50000000000000 0.75000000000000 150.360 > 30 55 Sm 0.25000000000000 0.28152675287386 0.00000000000000 150.360 > 31 56 Sm 0.21847324712614 0.00000000000000 0.75000000000000 150.360 > 32 57 Sm 0.75000000000000 0.21847324712614 0.00000000000000 150.360 > 33 58 Sm 0.50000000000000 0.25000000000000 0.71847324712614 150.360 > 34 59 Sm 0.50000000000000 0.25000000000000 0.21847324712614 150.360 > 35 60 Sm 0.71847324712614 0.00000000000000 0.75000000000000 150.360 > 36 61 Sm 0.25000000000000 0.21847324712614 0.50000000000000 150.360 > 37 62 Sm 0.28152675287386 0.50000000000000 0.75000000000000 150.360 > 38 63 Sm 0.75000000000000 0.28152675287386 0.50000000000000 150.360 > 39 64 Sm 0.00000000000000 0.25000000000000 0.78152675287386 150.360 > 40 65 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 25 66 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 26 67 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 27 68 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 28 69 Sm 0.50000000000000 0.75000000000000 0.78152675287386 150.360 > 29 70 Sm 0.28152675287386 0.00000000000000 0.25000000000000 150.360 > 30 71 Sm 0.75000000000000 0.78152675287386 0.50000000000000 150.360 > 31 72 Sm 0.71847324712614 0.50000000000000 0.25000000000000 150.360 > 32 73 Sm 0.25000000000000 0.71847324712614 0.50000000000000 150.360 > 33 74 Sm 0.00000000000000 0.75000000000000 0.21847324712614 150.360 > 34 75 Sm 0.00000000000000 0.75000000000000 0.71847324712614 150.360 > 35 76 Sm 0.21847324712614 0.50000000000000 0.25000000000000 150.360 > 36 77 Sm 0.75000000000000 0.71847324712614 0.00000000000000 150.360 > 37 78 Sm 0.78152675287386 0.00000000000000 0.25000000000000 150.360 > 38 79 Sm 0.25000000000000 0.78152675287386 0.00000000000000 150.360 > 39 80 Sm 0.50000000000000 0.75000000000000 0.28152675287386 150.360 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2640296 0.0000000 0.0000000 0.0000000 4.2640296 0.0000000 0.0000000 0.0000000 4.2640296 -------------------------- Born effective charges -------------------------- 1 O -2.8085135 -0.2082122 0.1631464 -0.2543491 -2.4611663 -0.0037410 0.2812698 0.0528315 -2.3724151 2 O -2.3724151 0.2812698 0.0528315 0.1631464 -2.8085135 -0.2082122 -0.0037410 -0.2543491 -2.4611663 3 O -2.4611663 -0.0037410 -0.2543491 0.0528315 -2.3724151 0.2812698 -0.2082122 0.1631464 -2.8085135 4 O -2.3724151 0.2812698 -0.0528315 0.1631464 -2.8085135 0.2082122 0.0037410 0.2543491 -2.4611663 5 O -2.4611663 0.0037410 -0.2543491 -0.0528315 -2.3724151 -0.2812698 -0.2082122 -0.1631464 -2.8085135 6 O -2.3724151 -0.2812698 -0.0528315 -0.1631464 -2.8085135 -0.2082122 0.0037410 -0.2543491 -2.4611663 7 O -2.4611663 -0.0037410 0.2543491 0.0528315 -2.3724151 -0.2812698 0.2082122 -0.1631464 -2.8085135 8 O -2.4611663 0.0037410 0.2543491 -0.0528315 -2.3724151 0.2812698 0.2082122 0.1631464 -2.8085135 9 O -2.3724151 -0.2812698 0.0528315 -0.1631464 -2.8085135 0.2082122 -0.0037410 0.2543491 -2.4611663 10 O -2.8085135 0.2082122 -0.1631464 0.2543491 -2.4611663 -0.0037410 -0.2812698 0.0528315 -2.3724151 11 O -2.8085135 0.2082122 0.1631464 0.2543491 -2.4611663 0.0037410 0.2812698 -0.0528315 -2.3724151 12 O -2.8085135 -0.2082122 -0.1631464 -0.2543491 -2.4611663 0.0037410 -0.2812698 -0.0528315 -2.3724151 13 O -2.8085135 -0.2082122 0.1631464 -0.2543491 -2.4611663 -0.0037410 0.2812698 0.0528315 -2.3724151 14 O -2.3724151 0.2812698 0.0528315 0.1631464 -2.8085135 -0.2082122 -0.0037410 -0.2543491 -2.4611663 15 O -2.4611663 -0.0037410 -0.2543491 0.0528315 -2.3724151 0.2812698 -0.2082122 0.1631464 -2.8085135 16 O -2.3724151 0.2812698 -0.0528315 0.1631464 -2.8085135 0.2082122 0.0037410 0.2543491 -2.4611663 17 O -2.4611663 0.0037410 -0.2543491 -0.0528315 -2.3724151 -0.2812698 -0.2082122 -0.1631464 -2.8085135 18 O -2.3724151 -0.2812698 -0.0528315 -0.1631464 -2.8085135 -0.2082122 0.0037410 -0.2543491 -2.4611663 19 O -2.4611663 -0.0037410 0.2543491 0.0528315 -2.3724151 -0.2812698 0.2082122 -0.1631464 -2.8085135 20 O -2.4611663 0.0037410 0.2543491 -0.0528315 -2.3724151 0.2812698 0.2082122 0.1631464 -2.8085135 21 O -2.3724151 -0.2812698 0.0528315 -0.1631464 -2.8085135 0.2082122 -0.0037410 0.2543491 -2.4611663 22 O -2.8085135 0.2082122 -0.1631464 0.2543491 -2.4611663 -0.0037410 -0.2812698 0.0528315 -2.3724151 23 O -2.8085135 0.2082122 0.1631464 0.2543491 -2.4611663 0.0037410 0.2812698 -0.0528315 -2.3724151 24 O -2.8085135 -0.2082122 -0.1631464 -0.2543491 -2.4611663 0.0037410 -0.2812698 -0.0528315 -2.3724151 25 Sm 3.9846943 -0.5514913 0.5200415 -0.5200415 3.9846943 0.5514913 0.5514913 0.5200415 3.9846943 26 Sm 3.9846943 0.5514913 0.5200415 0.5200415 3.9846943 -0.5514913 0.5514913 -0.5200415 3.9846943 27 Sm 3.9846943 0.5514913 -0.5200415 0.5200415 3.9846943 0.5514913 -0.5514913 0.5200415 3.9846943 28 Sm 3.9846943 -0.5514913 -0.5200415 -0.5200415 3.9846943 -0.5514913 -0.5514913 -0.5200415 3.9846943 29 Sm 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 30 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 31 Sm 4.0576350 0.0000000 0.4314702 0.0000000 3.5636159 0.0000000 0.3873107 0.0000000 3.6782446 32 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 33 Sm 4.0576350 0.0000000 -0.4314702 0.0000000 3.5636159 0.0000000 -0.3873107 0.0000000 3.6782446 34 Sm 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 35 Sm 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 36 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 37 Sm 4.0576350 0.0000000 0.4314702 0.0000000 3.5636159 0.0000000 0.3873107 0.0000000 3.6782446 38 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 39 Sm 4.0576350 0.0000000 -0.4314702 0.0000000 3.5636159 0.0000000 -0.3873107 0.0000000 3.6782446 40 Sm 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.443 Solver_block: 200 / 240 - Time: 0.447 Solver_block: 240 / 240 - Time: 0.237 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.175 --------------------------------- 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:30:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.432402445000000 5.432402445000000 5.432402445000000 b 5.432402445000000 -5.432402445000000 5.432402445000000 c 5.432402445000000 5.432402445000000 -5.432402445000000 Atomic positions (fractional): 1 O 0.25946598137527 0.98834592055455 0.52893759867214 15.999 2 O 0.52893759867214 0.25946598137527 0.98834592055455 15.999 3 O 0.98834592055455 0.52893759867214 0.25946598137527 15.999 4 O 0.77112006082072 0.54059167811759 0.51165407944545 15.999 5 O 0.73052838270314 0.97106240132786 0.95940832188241 15.999 6 O 0.97106240132786 0.95940832188241 0.73052838270314 15.999 7 O 0.76947161729686 0.72887993917928 0.24053401862473 15.999 8 O 0.51165407944545 0.77112006082072 0.54059167811759 15.999 9 O 0.72887993917928 0.24053401862473 0.76947161729686 15.999 10 O 0.24053401862473 0.76947161729686 0.72887993917928 15.999 11 O 0.54059167811759 0.51165407944545 0.77112006082072 15.999 12 O 0.95940832188241 0.73052838270314 0.97106240132786 15.999 13 O 0.74053401862473 0.01165407944545 0.47106240132786 15.999 14 O 0.47106240132786 0.74053401862473 0.01165407944545 15.999 15 O 0.01165407944545 0.47106240132786 0.74053401862473 15.999 16 O 0.22887993917928 0.45940832188241 0.48834592055455 15.999 17 O 0.26947161729686 0.02893759867214 0.04059167811759 15.999 18 O 0.02893759867214 0.04059167811759 0.26947161729686 15.999 19 O 0.23052838270314 0.27112006082072 0.75946598137527 15.999 20 O 0.48834592055455 0.22887993917928 0.45940832188241 15.999 21 O 0.27112006082072 0.75946598137527 0.23052838270314 15.999 22 O 0.75946598137527 0.23052838270314 0.27112006082072 15.999 23 O 0.45940832188241 0.48834592055455 0.22887993917928 15.999 24 O 0.04059167811759 0.26947161729686 0.02893759867214 15.999 25 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 26 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 27 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 28 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 29 Sm 0.53152675287386 0.28152675287386 0.25000000000000 150.360 30 Sm 0.25000000000000 0.53152675287386 0.28152675287386 150.360 31 Sm 0.28152675287386 0.25000000000000 0.53152675287386 150.360 32 Sm 0.75000000000000 0.96847324712614 0.21847324712614 150.360 33 Sm 0.21847324712614 0.75000000000000 0.96847324712614 150.360 34 Sm 0.96847324712614 0.21847324712614 0.75000000000000 150.360 35 Sm 0.46847324712614 0.71847324712614 0.75000000000000 150.360 36 Sm 0.75000000000000 0.46847324712614 0.71847324712614 150.360 37 Sm 0.71847324712614 0.75000000000000 0.46847324712614 150.360 38 Sm 0.25000000000000 0.03152675287386 0.78152675287386 150.360 39 Sm 0.78152675287386 0.25000000000000 0.03152675287386 150.360 40 Sm 0.03152675287386 0.78152675287386 0.25000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.864804890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.864804890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.864804890000000 Atomic positions (fractional): 1 O 0.12890876892571 0.40002882974643 0.85943715162884 15.999 > 1 2 O 0.35943715162884 0.62890876892571 0.90002882974643 15.999 > 2 3 O 0.90002882974643 0.35943715162884 0.62890876892571 15.999 > 3 4 O 0.14056284837116 0.37109123107429 0.40002882974643 15.999 > 4 5 O 0.09997117025357 0.85943715162884 0.87109123107429 15.999 > 5 6 O 0.35943715162884 0.37109123107429 0.59997117025357 15.999 > 6 7 O 0.09997117025357 0.14056284837116 0.62890876892571 15.999 > 7 8 O 0.90002882974643 0.64056284837116 0.87109123107429 15.999 > 8 9 O 0.14056284837116 0.62890876892571 0.09997117025357 15.999 > 9 10 O 0.12890876892571 0.59997117025357 0.64056284837116 15.999 > 10 11 O 0.37109123107429 0.40002882974643 0.14056284837116 15.999 > 11 12 O 0.37109123107429 0.59997117025357 0.35943715162884 15.999 > 12 13 O 0.37109123107429 0.09997117025357 0.64056284837116 15.999 > 13 14 O 0.14056284837116 0.87109123107429 0.59997117025357 15.999 > 14 15 O 0.59997117025357 0.14056284837116 0.87109123107429 15.999 > 15 16 O 0.35943715162884 0.12890876892571 0.09997117025357 15.999 > 16 17 O 0.40002882974643 0.64056284837116 0.62890876892571 15.999 > 17 18 O 0.14056284837116 0.12890876892571 0.90002882974643 15.999 > 18 19 O 0.40002882974643 0.35943715162884 0.87109123107429 15.999 > 19 20 O 0.59997117025357 0.85943715162884 0.62890876892571 15.999 > 20 21 O 0.35943715162884 0.87109123107429 0.40002882974643 15.999 > 21 22 O 0.37109123107429 0.90002882974643 0.85943715162884 15.999 > 22 23 O 0.12890876892571 0.09997117025357 0.35943715162884 15.999 > 23 24 O 0.12890876892571 0.90002882974643 0.14056284837116 15.999 > 24 25 O 0.62890876892571 0.90002882974643 0.35943715162884 15.999 > 1 26 O 0.85943715162884 0.12890876892571 0.40002882974643 15.999 > 2 27 O 0.40002882974643 0.85943715162884 0.12890876892571 15.999 > 3 28 O 0.64056284837116 0.87109123107429 0.90002882974643 15.999 > 4 29 O 0.59997117025357 0.35943715162884 0.37109123107429 15.999 > 5 30 O 0.85943715162884 0.87109123107429 0.09997117025357 15.999 > 6 31 O 0.59997117025357 0.64056284837116 0.12890876892571 15.999 > 7 32 O 0.40002882974643 0.14056284837116 0.37109123107429 15.999 > 8 33 O 0.64056284837116 0.12890876892571 0.59997117025357 15.999 > 9 34 O 0.62890876892571 0.09997117025357 0.14056284837116 15.999 > 10 35 O 0.87109123107429 0.90002882974643 0.64056284837116 15.999 > 11 36 O 0.87109123107429 0.09997117025357 0.85943715162884 15.999 > 12 37 O 0.87109123107429 0.59997117025357 0.14056284837116 15.999 > 13 38 O 0.64056284837116 0.37109123107429 0.09997117025357 15.999 > 14 39 O 0.09997117025357 0.64056284837116 0.37109123107429 15.999 > 15 40 O 0.85943715162884 0.62890876892571 0.59997117025357 15.999 > 16 41 O 0.90002882974643 0.14056284837116 0.12890876892571 15.999 > 17 42 O 0.64056284837116 0.62890876892571 0.40002882974643 15.999 > 18 43 O 0.90002882974643 0.85943715162884 0.37109123107429 15.999 > 19 44 O 0.09997117025357 0.35943715162884 0.12890876892571 15.999 > 20 45 O 0.85943715162884 0.37109123107429 0.90002882974643 15.999 > 21 46 O 0.87109123107429 0.40002882974643 0.35943715162884 15.999 > 22 47 O 0.62890876892571 0.59997117025357 0.85943715162884 15.999 > 23 48 O 0.62890876892571 0.40002882974643 0.64056284837116 15.999 > 24 49 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 49 50 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 50 51 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 51 52 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 52 53 Sm 0.00000000000000 0.25000000000000 0.28152675287386 150.360 > 53 54 Sm 0.78152675287386 0.50000000000000 0.75000000000000 150.360 > 54 55 Sm 0.25000000000000 0.28152675287386 0.00000000000000 150.360 > 55 56 Sm 0.21847324712614 0.00000000000000 0.75000000000000 150.360 > 56 57 Sm 0.75000000000000 0.21847324712614 0.00000000000000 150.360 > 57 58 Sm 0.50000000000000 0.25000000000000 0.71847324712614 150.360 > 58 59 Sm 0.50000000000000 0.25000000000000 0.21847324712614 150.360 > 59 60 Sm 0.71847324712614 0.00000000000000 0.75000000000000 150.360 > 60 61 Sm 0.25000000000000 0.21847324712614 0.50000000000000 150.360 > 61 62 Sm 0.28152675287386 0.50000000000000 0.75000000000000 150.360 > 62 63 Sm 0.75000000000000 0.28152675287386 0.50000000000000 150.360 > 63 64 Sm 0.00000000000000 0.25000000000000 0.78152675287386 150.360 > 64 65 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 49 66 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 50 67 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 51 68 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 52 69 Sm 0.50000000000000 0.75000000000000 0.78152675287386 150.360 > 53 70 Sm 0.28152675287386 0.00000000000000 0.25000000000000 150.360 > 54 71 Sm 0.75000000000000 0.78152675287386 0.50000000000000 150.360 > 55 72 Sm 0.71847324712614 0.50000000000000 0.25000000000000 150.360 > 56 73 Sm 0.25000000000000 0.71847324712614 0.50000000000000 150.360 > 57 74 Sm 0.00000000000000 0.75000000000000 0.21847324712614 150.360 > 58 75 Sm 0.00000000000000 0.75000000000000 0.71847324712614 150.360 > 59 76 Sm 0.21847324712614 0.50000000000000 0.25000000000000 150.360 > 60 77 Sm 0.75000000000000 0.71847324712614 0.00000000000000 150.360 > 61 78 Sm 0.78152675287386 0.00000000000000 0.25000000000000 150.360 > 62 79 Sm 0.25000000000000 0.78152675287386 0.00000000000000 150.360 > 63 80 Sm 0.50000000000000 0.75000000000000 0.28152675287386 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2640296 0.0000000 0.0000000 0.0000000 4.2640296 0.0000000 0.0000000 0.0000000 4.2640296 -------------------------- Born effective charges -------------------------- 1 O -2.8085135 -0.2082122 0.1631464 -0.2543491 -2.4611663 -0.0037410 0.2812698 0.0528315 -2.3724151 2 O -2.3724151 0.2812698 0.0528315 0.1631464 -2.8085135 -0.2082122 -0.0037410 -0.2543491 -2.4611663 3 O -2.4611663 -0.0037410 -0.2543491 0.0528315 -2.3724151 0.2812698 -0.2082122 0.1631464 -2.8085135 4 O -2.3724151 0.2812698 -0.0528315 0.1631464 -2.8085135 0.2082122 0.0037410 0.2543491 -2.4611663 5 O -2.4611663 0.0037410 -0.2543491 -0.0528315 -2.3724151 -0.2812698 -0.2082122 -0.1631464 -2.8085135 6 O -2.3724151 -0.2812698 -0.0528315 -0.1631464 -2.8085135 -0.2082122 0.0037410 -0.2543491 -2.4611663 7 O -2.4611663 -0.0037410 0.2543491 0.0528315 -2.3724151 -0.2812698 0.2082122 -0.1631464 -2.8085135 8 O -2.4611663 0.0037410 0.2543491 -0.0528315 -2.3724151 0.2812698 0.2082122 0.1631464 -2.8085135 9 O -2.3724151 -0.2812698 0.0528315 -0.1631464 -2.8085135 0.2082122 -0.0037410 0.2543491 -2.4611663 10 O -2.8085135 0.2082122 -0.1631464 0.2543491 -2.4611663 -0.0037410 -0.2812698 0.0528315 -2.3724151 11 O -2.8085135 0.2082122 0.1631464 0.2543491 -2.4611663 0.0037410 0.2812698 -0.0528315 -2.3724151 12 O -2.8085135 -0.2082122 -0.1631464 -0.2543491 -2.4611663 0.0037410 -0.2812698 -0.0528315 -2.3724151 13 O -2.8085135 -0.2082122 0.1631464 -0.2543491 -2.4611663 -0.0037410 0.2812698 0.0528315 -2.3724151 14 O -2.3724151 0.2812698 0.0528315 0.1631464 -2.8085135 -0.2082122 -0.0037410 -0.2543491 -2.4611663 15 O -2.4611663 -0.0037410 -0.2543491 0.0528315 -2.3724151 0.2812698 -0.2082122 0.1631464 -2.8085135 16 O -2.3724151 0.2812698 -0.0528315 0.1631464 -2.8085135 0.2082122 0.0037410 0.2543491 -2.4611663 17 O -2.4611663 0.0037410 -0.2543491 -0.0528315 -2.3724151 -0.2812698 -0.2082122 -0.1631464 -2.8085135 18 O -2.3724151 -0.2812698 -0.0528315 -0.1631464 -2.8085135 -0.2082122 0.0037410 -0.2543491 -2.4611663 19 O -2.4611663 -0.0037410 0.2543491 0.0528315 -2.3724151 -0.2812698 0.2082122 -0.1631464 -2.8085135 20 O -2.4611663 0.0037410 0.2543491 -0.0528315 -2.3724151 0.2812698 0.2082122 0.1631464 -2.8085135 21 O -2.3724151 -0.2812698 0.0528315 -0.1631464 -2.8085135 0.2082122 -0.0037410 0.2543491 -2.4611663 22 O -2.8085135 0.2082122 -0.1631464 0.2543491 -2.4611663 -0.0037410 -0.2812698 0.0528315 -2.3724151 23 O -2.8085135 0.2082122 0.1631464 0.2543491 -2.4611663 0.0037410 0.2812698 -0.0528315 -2.3724151 24 O -2.8085135 -0.2082122 -0.1631464 -0.2543491 -2.4611663 0.0037410 -0.2812698 -0.0528315 -2.3724151 25 Sm 3.9846943 -0.5514913 0.5200415 -0.5200415 3.9846943 0.5514913 0.5514913 0.5200415 3.9846943 26 Sm 3.9846943 0.5514913 0.5200415 0.5200415 3.9846943 -0.5514913 0.5514913 -0.5200415 3.9846943 27 Sm 3.9846943 0.5514913 -0.5200415 0.5200415 3.9846943 0.5514913 -0.5514913 0.5200415 3.9846943 28 Sm 3.9846943 -0.5514913 -0.5200415 -0.5200415 3.9846943 -0.5514913 -0.5514913 -0.5200415 3.9846943 29 Sm 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 30 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 31 Sm 4.0576350 0.0000000 0.4314702 0.0000000 3.5636159 0.0000000 0.3873107 0.0000000 3.6782446 32 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 33 Sm 4.0576350 0.0000000 -0.4314702 0.0000000 3.5636159 0.0000000 -0.3873107 0.0000000 3.6782446 34 Sm 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 35 Sm 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 36 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 37 Sm 4.0576350 0.0000000 0.4314702 0.0000000 3.5636159 0.0000000 0.3873107 0.0000000 3.6782446 38 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 39 Sm 4.0576350 0.0000000 -0.4314702 0.0000000 3.5636159 0.0000000 -0.3873107 0.0000000 3.6782446 40 Sm 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 ---------------------------------------------------------------------------- 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] Computing fc3[ 53, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 2026-01-07 18:30:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.432402445000000 5.432402445000000 5.432402445000000 b 5.432402445000000 -5.432402445000000 5.432402445000000 c 5.432402445000000 5.432402445000000 -5.432402445000000 Atomic positions (fractional): 1 O 0.25946598137527 0.98834592055455 0.52893759867214 15.999 2 O 0.52893759867214 0.25946598137527 0.98834592055455 15.999 3 O 0.98834592055455 0.52893759867214 0.25946598137527 15.999 4 O 0.77112006082072 0.54059167811759 0.51165407944545 15.999 5 O 0.73052838270314 0.97106240132786 0.95940832188241 15.999 6 O 0.97106240132786 0.95940832188241 0.73052838270314 15.999 7 O 0.76947161729686 0.72887993917928 0.24053401862473 15.999 8 O 0.51165407944545 0.77112006082072 0.54059167811759 15.999 9 O 0.72887993917928 0.24053401862473 0.76947161729686 15.999 10 O 0.24053401862473 0.76947161729686 0.72887993917928 15.999 11 O 0.54059167811759 0.51165407944545 0.77112006082072 15.999 12 O 0.95940832188241 0.73052838270314 0.97106240132786 15.999 13 O 0.74053401862473 0.01165407944545 0.47106240132786 15.999 14 O 0.47106240132786 0.74053401862473 0.01165407944545 15.999 15 O 0.01165407944545 0.47106240132786 0.74053401862473 15.999 16 O 0.22887993917928 0.45940832188241 0.48834592055455 15.999 17 O 0.26947161729686 0.02893759867214 0.04059167811759 15.999 18 O 0.02893759867214 0.04059167811759 0.26947161729686 15.999 19 O 0.23052838270314 0.27112006082072 0.75946598137527 15.999 20 O 0.48834592055455 0.22887993917928 0.45940832188241 15.999 21 O 0.27112006082072 0.75946598137527 0.23052838270314 15.999 22 O 0.75946598137527 0.23052838270314 0.27112006082072 15.999 23 O 0.45940832188241 0.48834592055455 0.22887993917928 15.999 24 O 0.04059167811759 0.26947161729686 0.02893759867214 15.999 25 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 26 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 27 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 28 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 29 Sm 0.53152675287386 0.28152675287386 0.25000000000000 150.360 30 Sm 0.25000000000000 0.53152675287386 0.28152675287386 150.360 31 Sm 0.28152675287386 0.25000000000000 0.53152675287386 150.360 32 Sm 0.75000000000000 0.96847324712614 0.21847324712614 150.360 33 Sm 0.21847324712614 0.75000000000000 0.96847324712614 150.360 34 Sm 0.96847324712614 0.21847324712614 0.75000000000000 150.360 35 Sm 0.46847324712614 0.71847324712614 0.75000000000000 150.360 36 Sm 0.75000000000000 0.46847324712614 0.71847324712614 150.360 37 Sm 0.71847324712614 0.75000000000000 0.46847324712614 150.360 38 Sm 0.25000000000000 0.03152675287386 0.78152675287386 150.360 39 Sm 0.78152675287386 0.25000000000000 0.03152675287386 150.360 40 Sm 0.03152675287386 0.78152675287386 0.25000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.864804890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.864804890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.864804890000000 Atomic positions (fractional): 1 O 0.12890876892571 0.40002882974643 0.85943715162884 15.999 > 1 2 O 0.35943715162884 0.62890876892571 0.90002882974643 15.999 > 2 3 O 0.90002882974643 0.35943715162884 0.62890876892571 15.999 > 3 4 O 0.14056284837116 0.37109123107429 0.40002882974643 15.999 > 4 5 O 0.09997117025357 0.85943715162884 0.87109123107429 15.999 > 5 6 O 0.35943715162884 0.37109123107429 0.59997117025357 15.999 > 6 7 O 0.09997117025357 0.14056284837116 0.62890876892571 15.999 > 7 8 O 0.90002882974643 0.64056284837116 0.87109123107429 15.999 > 8 9 O 0.14056284837116 0.62890876892571 0.09997117025357 15.999 > 9 10 O 0.12890876892571 0.59997117025357 0.64056284837116 15.999 > 10 11 O 0.37109123107429 0.40002882974643 0.14056284837116 15.999 > 11 12 O 0.37109123107429 0.59997117025357 0.35943715162884 15.999 > 12 13 O 0.37109123107429 0.09997117025357 0.64056284837116 15.999 > 13 14 O 0.14056284837116 0.87109123107429 0.59997117025357 15.999 > 14 15 O 0.59997117025357 0.14056284837116 0.87109123107429 15.999 > 15 16 O 0.35943715162884 0.12890876892571 0.09997117025357 15.999 > 16 17 O 0.40002882974643 0.64056284837116 0.62890876892571 15.999 > 17 18 O 0.14056284837116 0.12890876892571 0.90002882974643 15.999 > 18 19 O 0.40002882974643 0.35943715162884 0.87109123107429 15.999 > 19 20 O 0.59997117025357 0.85943715162884 0.62890876892571 15.999 > 20 21 O 0.35943715162884 0.87109123107429 0.40002882974643 15.999 > 21 22 O 0.37109123107429 0.90002882974643 0.85943715162884 15.999 > 22 23 O 0.12890876892571 0.09997117025357 0.35943715162884 15.999 > 23 24 O 0.12890876892571 0.90002882974643 0.14056284837116 15.999 > 24 25 O 0.62890876892571 0.90002882974643 0.35943715162884 15.999 > 1 26 O 0.85943715162884 0.12890876892571 0.40002882974643 15.999 > 2 27 O 0.40002882974643 0.85943715162884 0.12890876892571 15.999 > 3 28 O 0.64056284837116 0.87109123107429 0.90002882974643 15.999 > 4 29 O 0.59997117025357 0.35943715162884 0.37109123107429 15.999 > 5 30 O 0.85943715162884 0.87109123107429 0.09997117025357 15.999 > 6 31 O 0.59997117025357 0.64056284837116 0.12890876892571 15.999 > 7 32 O 0.40002882974643 0.14056284837116 0.37109123107429 15.999 > 8 33 O 0.64056284837116 0.12890876892571 0.59997117025357 15.999 > 9 34 O 0.62890876892571 0.09997117025357 0.14056284837116 15.999 > 10 35 O 0.87109123107429 0.90002882974643 0.64056284837116 15.999 > 11 36 O 0.87109123107429 0.09997117025357 0.85943715162884 15.999 > 12 37 O 0.87109123107429 0.59997117025357 0.14056284837116 15.999 > 13 38 O 0.64056284837116 0.37109123107429 0.09997117025357 15.999 > 14 39 O 0.09997117025357 0.64056284837116 0.37109123107429 15.999 > 15 40 O 0.85943715162884 0.62890876892571 0.59997117025357 15.999 > 16 41 O 0.90002882974643 0.14056284837116 0.12890876892571 15.999 > 17 42 O 0.64056284837116 0.62890876892571 0.40002882974643 15.999 > 18 43 O 0.90002882974643 0.85943715162884 0.37109123107429 15.999 > 19 44 O 0.09997117025357 0.35943715162884 0.12890876892571 15.999 > 20 45 O 0.85943715162884 0.37109123107429 0.90002882974643 15.999 > 21 46 O 0.87109123107429 0.40002882974643 0.35943715162884 15.999 > 22 47 O 0.62890876892571 0.59997117025357 0.85943715162884 15.999 > 23 48 O 0.62890876892571 0.40002882974643 0.64056284837116 15.999 > 24 49 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 49 50 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 50 51 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 51 52 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 52 53 Sm 0.00000000000000 0.25000000000000 0.28152675287386 150.360 > 53 54 Sm 0.78152675287386 0.50000000000000 0.75000000000000 150.360 > 54 55 Sm 0.25000000000000 0.28152675287386 0.00000000000000 150.360 > 55 56 Sm 0.21847324712614 0.00000000000000 0.75000000000000 150.360 > 56 57 Sm 0.75000000000000 0.21847324712614 0.00000000000000 150.360 > 57 58 Sm 0.50000000000000 0.25000000000000 0.71847324712614 150.360 > 58 59 Sm 0.50000000000000 0.25000000000000 0.21847324712614 150.360 > 59 60 Sm 0.71847324712614 0.00000000000000 0.75000000000000 150.360 > 60 61 Sm 0.25000000000000 0.21847324712614 0.50000000000000 150.360 > 61 62 Sm 0.28152675287386 0.50000000000000 0.75000000000000 150.360 > 62 63 Sm 0.75000000000000 0.28152675287386 0.50000000000000 150.360 > 63 64 Sm 0.00000000000000 0.25000000000000 0.78152675287386 150.360 > 64 65 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 49 66 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 50 67 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 51 68 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 52 69 Sm 0.50000000000000 0.75000000000000 0.78152675287386 150.360 > 53 70 Sm 0.28152675287386 0.00000000000000 0.25000000000000 150.360 > 54 71 Sm 0.75000000000000 0.78152675287386 0.50000000000000 150.360 > 55 72 Sm 0.71847324712614 0.50000000000000 0.25000000000000 150.360 > 56 73 Sm 0.25000000000000 0.71847324712614 0.50000000000000 150.360 > 57 74 Sm 0.00000000000000 0.75000000000000 0.21847324712614 150.360 > 58 75 Sm 0.00000000000000 0.75000000000000 0.71847324712614 150.360 > 59 76 Sm 0.21847324712614 0.50000000000000 0.25000000000000 150.360 > 60 77 Sm 0.75000000000000 0.71847324712614 0.00000000000000 150.360 > 61 78 Sm 0.78152675287386 0.00000000000000 0.25000000000000 150.360 > 62 79 Sm 0.25000000000000 0.78152675287386 0.00000000000000 150.360 > 63 80 Sm 0.50000000000000 0.75000000000000 0.28152675287386 150.360 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2640296 0.0000000 0.0000000 0.0000000 4.2640296 0.0000000 0.0000000 0.0000000 4.2640296 -------------------------- Born effective charges -------------------------- 1 O -2.8085135 -0.2082122 0.1631464 -0.2543491 -2.4611663 -0.0037410 0.2812698 0.0528315 -2.3724151 2 O -2.3724151 0.2812698 0.0528315 0.1631464 -2.8085135 -0.2082122 -0.0037410 -0.2543491 -2.4611663 3 O -2.4611663 -0.0037410 -0.2543491 0.0528315 -2.3724151 0.2812698 -0.2082122 0.1631464 -2.8085135 4 O -2.3724151 0.2812698 -0.0528315 0.1631464 -2.8085135 0.2082122 0.0037410 0.2543491 -2.4611663 5 O -2.4611663 0.0037410 -0.2543491 -0.0528315 -2.3724151 -0.2812698 -0.2082122 -0.1631464 -2.8085135 6 O -2.3724151 -0.2812698 -0.0528315 -0.1631464 -2.8085135 -0.2082122 0.0037410 -0.2543491 -2.4611663 7 O -2.4611663 -0.0037410 0.2543491 0.0528315 -2.3724151 -0.2812698 0.2082122 -0.1631464 -2.8085135 8 O -2.4611663 0.0037410 0.2543491 -0.0528315 -2.3724151 0.2812698 0.2082122 0.1631464 -2.8085135 9 O -2.3724151 -0.2812698 0.0528315 -0.1631464 -2.8085135 0.2082122 -0.0037410 0.2543491 -2.4611663 10 O -2.8085135 0.2082122 -0.1631464 0.2543491 -2.4611663 -0.0037410 -0.2812698 0.0528315 -2.3724151 11 O -2.8085135 0.2082122 0.1631464 0.2543491 -2.4611663 0.0037410 0.2812698 -0.0528315 -2.3724151 12 O -2.8085135 -0.2082122 -0.1631464 -0.2543491 -2.4611663 0.0037410 -0.2812698 -0.0528315 -2.3724151 13 O -2.8085135 -0.2082122 0.1631464 -0.2543491 -2.4611663 -0.0037410 0.2812698 0.0528315 -2.3724151 14 O -2.3724151 0.2812698 0.0528315 0.1631464 -2.8085135 -0.2082122 -0.0037410 -0.2543491 -2.4611663 15 O -2.4611663 -0.0037410 -0.2543491 0.0528315 -2.3724151 0.2812698 -0.2082122 0.1631464 -2.8085135 16 O -2.3724151 0.2812698 -0.0528315 0.1631464 -2.8085135 0.2082122 0.0037410 0.2543491 -2.4611663 17 O -2.4611663 0.0037410 -0.2543491 -0.0528315 -2.3724151 -0.2812698 -0.2082122 -0.1631464 -2.8085135 18 O -2.3724151 -0.2812698 -0.0528315 -0.1631464 -2.8085135 -0.2082122 0.0037410 -0.2543491 -2.4611663 19 O -2.4611663 -0.0037410 0.2543491 0.0528315 -2.3724151 -0.2812698 0.2082122 -0.1631464 -2.8085135 20 O -2.4611663 0.0037410 0.2543491 -0.0528315 -2.3724151 0.2812698 0.2082122 0.1631464 -2.8085135 21 O -2.3724151 -0.2812698 0.0528315 -0.1631464 -2.8085135 0.2082122 -0.0037410 0.2543491 -2.4611663 22 O -2.8085135 0.2082122 -0.1631464 0.2543491 -2.4611663 -0.0037410 -0.2812698 0.0528315 -2.3724151 23 O -2.8085135 0.2082122 0.1631464 0.2543491 -2.4611663 0.0037410 0.2812698 -0.0528315 -2.3724151 24 O -2.8085135 -0.2082122 -0.1631464 -0.2543491 -2.4611663 0.0037410 -0.2812698 -0.0528315 -2.3724151 25 Sm 3.9846943 -0.5514913 0.5200415 -0.5200415 3.9846943 0.5514913 0.5514913 0.5200415 3.9846943 26 Sm 3.9846943 0.5514913 0.5200415 0.5200415 3.9846943 -0.5514913 0.5514913 -0.5200415 3.9846943 27 Sm 3.9846943 0.5514913 -0.5200415 0.5200415 3.9846943 0.5514913 -0.5514913 0.5200415 3.9846943 28 Sm 3.9846943 -0.5514913 -0.5200415 -0.5200415 3.9846943 -0.5514913 -0.5514913 -0.5200415 3.9846943 29 Sm 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 30 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 31 Sm 4.0576350 0.0000000 0.4314702 0.0000000 3.5636159 0.0000000 0.3873107 0.0000000 3.6782446 32 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 33 Sm 4.0576350 0.0000000 -0.4314702 0.0000000 3.5636159 0.0000000 -0.3873107 0.0000000 3.6782446 34 Sm 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 35 Sm 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 36 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 0.3873107 0.0000000 0.4314702 4.0576350 37 Sm 4.0576350 0.0000000 0.4314702 0.0000000 3.5636159 0.0000000 0.3873107 0.0000000 3.6782446 38 Sm 3.5636159 0.0000000 0.0000000 0.0000000 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 39 Sm 4.0576350 0.0000000 -0.4314702 0.0000000 3.5636159 0.0000000 -0.3873107 0.0000000 3.6782446 40 Sm 3.6782446 -0.3873107 0.0000000 -0.4314702 4.0576350 0.0000000 0.0000000 0.0000000 3.5636159 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.48, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.374 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 7.925 ( 0.000 0.000 0.000) 0.000 7.925 ( 0.000 0.000 0.000) 0.000 7.925 ( 0.000 0.000 0.000) 0.000 8.500 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 8.910 ( 0.000 0.000 0.000) 0.000 8.910 ( 0.000 0.000 0.000) 0.000 8.910 ( 0.000 0.000 0.000) 0.000 9.034 ( 0.000 0.000 0.000) 0.000 9.034 ( 0.000 0.000 0.000) 0.000 9.034 ( 0.000 0.000 0.000) 0.000 9.239 ( 0.000 0.000 0.000) 0.000 9.239 ( 0.000 0.000 0.000) 0.000 9.239 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.611 ( 0.000 0.000 0.000) 0.000 9.611 ( 0.000 0.000 0.000) 0.000 9.754 ( 0.000 0.000 0.000) 0.000 9.754 ( 0.000 0.000 0.000) 0.000 9.754 ( 0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.191 ( 0.000 0.000 0.000) 0.000 10.191 ( 0.000 0.000 0.000) 0.000 10.191 ( 0.000 0.000 0.000) 0.000 10.359 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 11.036 ( 0.000 0.000 0.000) 0.000 11.036 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.188 ( 0.000 0.000 0.000) 0.000 11.188 ( 0.000 0.000 0.000) 0.000 11.188 ( 0.000 0.000 0.000) 0.000 11.220 ( 0.000 0.000 0.000) 0.000 11.220 ( 0.000 0.000 0.000) 0.000 11.220 ( 0.000 0.000 0.000) 0.000 11.804 ( 0.000 0.000 0.000) 0.000 12.263 ( 0.000 0.000 0.000) 0.000 12.263 ( 0.000 0.000 0.000) 0.000 12.263 ( 0.000 0.000 0.000) 0.000 12.560 ( 0.000 0.000 0.000) 0.000 12.708 ( 0.000 0.000 0.000) 0.000 12.708 ( 0.000 0.000 0.000) 0.000 12.708 ( 0.000 0.000 0.000) 0.000 13.145 ( 0.000 0.000 0.000) 0.000 13.145 ( 0.000 0.000 0.000) 0.000 13.145 ( 0.000 0.000 0.000) 0.000 13.383 ( 0.000 0.000 0.000) 0.000 13.383 ( 0.000 0.000 0.000) 0.000 13.383 ( 0.000 0.000 0.000) 0.000 14.287 ( 0.000 0.000 0.000) 0.000 15.152 ( 0.000 0.000 0.000) 0.000 15.152 ( 0.000 0.000 0.000) 0.000 15.152 ( 0.000 0.000 0.000) 0.000 15.820 ( 0.000 0.000 0.000) 0.000 15.820 ( 0.000 0.000 0.000) 0.000 15.820 ( 0.000 0.000 0.000) 0.000 16.087 ( 0.000 0.000 0.000) 0.000 16.298 ( 0.000 0.000 0.000) 0.000 16.298 ( 0.000 0.000 0.000) 0.000 16.585 ( 0.000 0.000 0.000) 0.000 16.585 ( 0.000 0.000 0.000) 0.000 16.732 ( 0.000 0.000 0.000) 0.000 16.732 ( 0.000 0.000 0.000) 0.000 16.732 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -0.000 20.696 21.390) 29.763 0.600 ( -0.000 22.294 21.596) 31.039 0.984 ( -0.000 36.814 36.854) 52.091 2.332 ( 0.000 -2.022 -2.025) 2.861 2.510 ( 0.000 -1.864 -5.601) 5.903 2.519 ( 0.000 -2.885 -0.555) 2.938 2.557 ( -0.000 -0.453 1.555) 1.620 2.737 ( -0.000 1.726 0.251) 1.744 2.765 ( 0.000 -2.294 -0.820) 2.437 2.866 ( 0.000 -1.176 -1.450) 1.868 2.941 ( -0.000 1.182 0.616) 1.333 3.003 ( -0.000 6.286 -2.646) 6.820 3.003 ( -0.000 4.078 3.548) 5.405 3.019 ( -0.000 -0.775 11.092) 11.119 3.067 ( -0.000 8.325 6.059) 10.296 3.228 ( 0.000 -7.595 -12.213) 14.383 3.272 ( 0.000 -12.705 -4.208) 13.384 3.328 ( 0.000 -2.941 -6.387) 7.031 3.540 ( 0.000 -3.278 -4.668) 5.704 3.667 ( 0.000 -3.214 -2.842) 4.290 3.697 ( 0.000 -4.410 -1.906) 4.804 3.756 ( -0.000 1.800 0.817) 1.977 3.882 ( 0.000 -5.522 -4.934) 7.405 3.946 ( -0.000 3.715 -4.401) 5.759 3.961 ( 0.000 -2.135 1.228) 2.463 4.016 ( 0.000 -4.239 -3.383) 5.423 4.092 ( 0.000 -1.256 -2.756) 3.029 4.137 ( -0.000 -2.007 4.454) 4.885 4.260 ( 0.000 -5.263 -3.358) 6.243 4.388 ( -0.000 4.573 -3.817) 5.957 4.401 ( -0.000 7.663 -7.479) 10.708 4.414 ( 0.000 -9.831 8.397) 12.930 4.582 ( -0.000 9.797 10.736) 14.534 5.038 ( 0.000 -11.808 -12.767) 17.390 5.164 ( 0.000 -7.138 -4.188) 8.276 5.278 ( 0.000 -1.189 -6.340) 6.451 5.289 ( 0.000 -3.556 0.466) 3.586 5.434 ( -0.000 3.787 -1.166) 3.962 5.456 ( -0.000 5.836 -3.238) 6.674 5.472 ( 0.000 -3.371 1.723) 3.786 5.506 ( -0.000 -2.616 8.757) 9.140 5.573 ( -0.000 5.065 4.472) 6.756 5.662 ( -0.000 9.985 4.845) 11.099 5.689 ( -0.000 9.089 10.338) 13.765 5.729 ( -0.000 8.304 9.450) 12.580 6.591 ( 0.000 -3.388 -6.644) 7.458 6.596 ( 0.000 -6.591 -2.620) 7.092 6.616 ( 0.000 -2.821 -3.531) 4.520 7.895 ( 0.000 -1.435 -2.114) 2.555 7.977 ( -0.000 3.062 4.401) 5.361 8.519 ( -0.000 1.265 1.363) 1.859 8.522 ( 0.000 -1.089 -5.107) 5.222 8.698 ( 0.000 -4.643 -5.250) 7.009 8.714 ( 0.000 -6.035 -2.575) 6.561 8.834 ( 0.000 -4.659 -1.428) 4.873 8.847 ( 0.000 -6.874 -5.973) 9.107 8.927 ( 0.000 -7.515 -1.701) 7.706 8.983 ( -0.000 0.242 1.072) 1.098 8.989 ( 0.000 -2.017 -4.033) 4.509 9.067 ( -0.000 14.764 -2.028) 14.903 9.167 ( -0.000 2.359 9.325) 9.618 9.217 ( 0.000 -7.862 -8.199) 11.359 9.268 ( -0.000 3.809 0.627) 3.860 9.279 ( -0.000 1.539 3.492) 3.816 9.364 ( 0.000 -1.765 0.065) 1.766 9.532 ( -0.000 1.062 1.792) 2.083 9.617 ( 0.000 -1.795 -1.986) 2.677 9.743 ( -0.000 1.410 8.104) 8.226 9.769 ( -0.000 6.740 2.987) 7.372 9.807 ( 0.000 -0.473 0.423) 0.635 9.873 ( -0.000 9.131 4.778) 10.306 10.016 ( 0.000 -0.290 -4.124) 4.134 10.039 ( 0.000 -4.491 2.341) 5.064 10.145 ( -0.000 6.926 3.963) 7.980 10.293 ( -0.000 8.721 2.828) 9.168 10.295 ( -0.000 2.195 9.651) 9.898 10.370 ( -0.000 0.925 0.736) 1.182 10.859 ( 0.000 -3.946 -8.140) 9.046 10.882 ( 0.000 -8.363 -0.827) 8.404 10.917 ( 0.000 0.685 -3.718) 3.781 10.950 ( 0.000 -5.737 -2.609) 6.302 11.034 ( -0.000 2.055 -1.848) 2.764 11.127 ( 0.000 -3.388 -1.520) 3.713 11.155 ( 0.000 -0.782 -5.965) 6.016 11.155 ( -0.000 1.572 -2.085) 2.611 11.172 ( -0.000 0.210 3.966) 3.972 11.181 ( -0.000 -0.383 2.338) 2.369 11.194 ( -0.000 0.340 1.726) 1.760 11.242 ( -0.000 -0.461 4.699) 4.721 11.286 ( -0.000 5.578 1.247) 5.716 11.760 ( 0.000 -3.230 -3.226) 4.565 12.104 ( 0.000 -8.904 -9.053) 12.698 12.233 ( 0.000 -2.515 -1.238) 2.803 12.279 ( -0.000 1.632 0.172) 1.641 12.646 ( -0.000 3.588 3.729) 5.175 12.651 ( -0.000 1.103 1.145) 1.589 12.743 ( -0.000 1.536 3.593) 3.907 12.753 ( -0.000 4.168 2.143) 4.687 13.120 ( 0.000 0.425 -3.905) 3.928 13.121 ( 0.000 -3.318 0.322) 3.334 13.158 ( -0.000 0.739 1.435) 1.615 13.329 ( 0.000 -1.712 -2.099) 2.709 13.373 ( 0.000 -2.508 0.510) 2.559 13.378 ( 0.000 0.886 -1.757) 1.967 14.330 ( -0.000 3.312 3.331) 4.698 15.061 ( 0.000 -4.059 -3.243) 5.195 15.147 ( -0.000 3.256 -3.557) 4.822 15.195 ( -0.000 -1.809 5.656) 5.938 15.238 ( -0.000 6.766 5.467) 8.698 15.811 ( 0.000 0.031 -1.082) 1.083 15.859 ( -0.000 2.216 3.169) 3.867 16.093 ( -0.000 0.270 0.305) 0.407 16.287 ( 0.000 -1.010 -0.290) 1.051 16.321 ( -0.000 1.960 1.094) 2.245 16.524 ( 0.000 -3.608 -3.764) 5.214 16.559 ( 0.000 -1.880 -1.502) 2.406 16.706 ( 0.000 0.230 -3.670) 3.677 16.735 ( 0.000 -2.405 2.338) 3.354 16.785 ( -0.000 3.583 2.839) 4.571 17.171 ( 0.000 -0.187 -0.421) 0.460 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.000 20.768 21.589) 29.957 1.136 ( -0.000 18.951 18.247) 26.308 1.910 ( -0.000 32.276 32.381) 45.719 2.195 ( 0.000 -8.278 -8.588) 11.928 2.406 ( 0.000 -1.459 -4.258) 4.501 2.479 ( 0.000 -1.265 -0.637) 1.416 2.587 ( -0.000 0.193 3.413) 3.418 2.671 ( 0.000 -12.846 -13.181) 18.405 2.745 ( 0.000 -0.970 0.606) 1.144 2.831 ( -0.000 4.644 0.733) 4.701 2.898 ( 0.000 -11.014 -9.604) 14.613 2.906 ( 0.000 -3.885 -0.580) 3.928 3.084 ( -0.000 3.746 -0.305) 3.759 3.105 ( -0.000 -0.375 0.574) 0.686 3.123 ( 0.000 -3.542 4.848) 6.004 3.158 ( -0.000 7.545 -2.467) 7.938 3.269 ( -0.000 9.436 4.834) 10.602 3.314 ( -0.000 2.284 10.510) 10.755 3.347 ( 0.000 -7.607 -10.570) 13.023 3.548 ( 0.000 -4.813 -5.493) 7.303 3.604 ( 0.000 -3.600 -0.707) 3.668 3.757 ( 0.000 -2.256 -1.071) 2.497 3.807 ( 0.000 -0.579 -0.338) 0.670 3.901 ( 0.000 4.115 -10.098) 10.904 3.930 ( 0.000 -1.145 -4.367) 4.514 3.944 ( 0.000 -3.962 -0.857) 4.054 4.011 ( 0.000 -8.972 1.803) 9.151 4.161 ( 0.000 -2.559 2.740) 3.749 4.230 ( 0.000 -7.348 7.724) 10.661 4.327 ( 0.000 1.840 -15.636) 15.744 4.381 ( -0.000 5.404 -4.959) 7.334 4.438 ( -0.000 1.064 7.010) 7.090 4.619 ( 0.000 -15.137 -16.283) 22.232 4.840 ( -0.000 6.658 10.288) 12.255 5.048 ( 0.000 -9.435 0.092) 9.436 5.202 ( 0.000 5.339 -9.082) 10.535 5.261 ( 0.000 -0.766 -0.759) 1.078 5.396 ( 0.000 -6.856 -1.952) 7.129 5.521 ( -0.000 6.981 2.235) 7.330 5.561 ( -0.000 7.284 5.263) 8.987 5.615 ( -0.000 -1.055 11.375) 11.424 5.695 ( -0.000 6.407 1.727) 6.636 5.856 ( -0.000 7.373 6.418) 9.775 5.931 ( -0.000 6.192 5.941) 8.581 5.938 ( -0.000 8.295 8.460) 11.848 6.408 ( 0.000 -5.469 -11.481) 12.717 6.432 ( 0.000 -11.253 -3.513) 11.789 6.495 ( 0.000 -5.010 -6.671) 8.343 7.867 ( -0.000 -0.017 0.564) 0.565 8.101 ( -0.000 4.175 6.302) 7.560 8.340 ( 0.000 -5.969 -12.403) 13.764 8.529 ( 0.000 -4.574 -0.996) 4.681 8.613 ( 0.000 -0.422 -5.368) 5.385 8.658 ( 0.000 -2.654 3.045) 4.039 8.691 ( 0.000 -1.646 -2.619) 3.093 8.788 ( 0.000 0.179 -0.633) 0.658 8.814 ( 0.000 -8.930 1.926) 9.135 8.869 ( 0.000 -3.895 -4.897) 6.257 9.016 ( 0.000 -4.762 -7.191) 8.624 9.016 ( -0.000 5.489 -2.655) 6.098 9.259 ( 0.000 -6.860 2.163) 7.193 9.267 ( -0.000 12.323 2.353) 12.546 9.355 ( -0.000 8.709 -0.754) 8.742 9.375 ( -0.000 2.112 4.714) 5.166 9.389 ( -0.000 8.236 5.826) 10.088 9.499 ( 0.000 -6.005 -5.416) 8.086 9.584 ( -0.000 -3.888 9.104) 9.900 9.785 ( 0.000 -2.995 3.726) 4.780 9.802 ( 0.000 1.754 -3.070) 3.536 9.905 ( -0.000 2.570 -1.753) 3.111 10.017 ( 0.000 -2.151 0.749) 2.277 10.021 ( -0.000 3.598 4.003) 5.383 10.055 ( -0.000 6.568 4.927) 8.211 10.335 ( -0.000 9.695 6.893) 11.896 10.399 ( -0.000 0.809 3.277) 3.375 10.433 ( -0.000 -1.880 4.636) 5.003 10.451 ( -0.000 8.255 2.697) 8.684 10.619 ( 0.000 -10.346 -7.757) 12.932 10.748 ( 0.000 -1.968 -5.015) 5.387 10.853 ( 0.000 0.232 -6.587) 6.591 10.874 ( 0.000 -3.428 -0.847) 3.532 11.022 ( 0.000 -3.143 -3.722) 4.871 11.070 ( 0.000 -3.809 -0.159) 3.812 11.075 ( -0.000 2.635 -1.663) 3.116 11.125 ( 0.000 -4.592 -1.852) 4.951 11.139 ( 0.000 -2.417 -1.945) 3.102 11.243 ( -0.000 1.790 4.404) 4.754 11.253 ( -0.000 -0.335 5.875) 5.885 11.345 ( -0.000 4.355 -2.483) 5.013 11.357 ( -0.000 5.232 4.920) 7.182 11.647 ( 0.000 -5.001 -4.736) 6.888 11.869 ( 0.000 -8.146 -8.539) 11.801 12.192 ( 0.000 -2.053 0.585) 2.135 12.289 ( 0.000 1.474 -2.233) 2.675 12.689 ( -0.000 1.625 1.587) 2.271 12.709 ( -0.000 0.947 1.953) 2.171 12.822 ( -0.000 0.861 5.165) 5.237 12.856 ( -0.000 6.262 2.208) 6.640 13.064 ( 0.000 1.026 -5.584) 5.677 13.084 ( 0.000 -3.684 1.397) 3.940 13.199 ( -0.000 1.173 2.440) 2.707 13.267 ( 0.000 -1.332 -3.560) 3.801 13.326 ( 0.000 -5.554 0.703) 5.599 13.355 ( 0.000 0.694 -3.443) 3.513 14.458 ( -0.000 5.971 6.281) 8.666 14.946 ( 0.000 -4.862 -5.081) 7.032 15.158 ( -0.000 7.196 -4.996) 8.760 15.240 ( 0.000 -6.135 8.604) 10.567 15.440 ( -0.000 9.518 7.391) 12.051 15.796 ( 0.000 -0.191 -1.250) 1.264 15.941 ( -0.000 3.137 3.273) 4.533 16.089 ( 0.000 -0.974 -0.317) 1.025 16.277 ( 0.000 -0.810 0.784) 1.127 16.366 ( -0.000 2.990 0.381) 3.014 16.420 ( 0.000 -3.781 -4.028) 5.525 16.507 ( 0.000 -3.032 -1.305) 3.301 16.659 ( 0.000 1.917 -4.979) 5.335 16.718 ( 0.000 -4.934 2.364) 5.471 16.880 ( -0.000 3.860 3.916) 5.499 17.146 ( 0.000 -1.162 -2.301) 2.578 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -0.000 15.090 14.469) 20.906 1.657 ( -0.000 19.690 21.345) 29.040 1.924 ( 0.000 -11.287 -12.217) 16.633 2.171 ( 0.000 -16.477 -17.617) 24.121 2.367 ( -0.000 1.028 -1.111) 1.514 2.398 ( 0.000 -2.684 -0.892) 2.828 2.659 ( -0.000 3.234 3.759) 4.959 2.707 ( 0.000 -4.323 -1.374) 4.536 2.709 ( 0.000 -2.994 1.964) 3.581 2.779 ( -0.000 18.000 16.788) 24.614 2.802 ( 0.000 1.405 -7.266) 7.401 2.891 ( -0.000 -1.735 2.946) 3.419 3.089 ( -0.000 2.071 -2.572) 3.302 3.096 ( 0.000 -3.414 -7.666) 8.391 3.117 ( -0.000 0.649 0.908) 1.116 3.147 ( 0.000 -6.668 6.407) 9.248 3.331 ( -0.000 13.713 3.792) 14.227 3.425 ( -0.000 8.091 0.172) 8.092 3.490 ( -0.000 6.075 8.819) 10.709 3.534 ( 0.000 -6.906 0.043) 6.907 3.589 ( -0.000 2.946 6.488) 7.126 3.667 ( 0.000 -8.163 -2.391) 8.505 3.766 ( 0.000 -8.676 -8.559) 12.187 3.793 ( 0.000 2.444 -13.311) 13.534 3.847 ( 0.000 3.401 -7.846) 8.551 3.854 ( 0.000 -11.540 1.039) 11.587 3.935 ( 0.000 -7.150 3.550) 7.983 3.950 ( 0.000 -5.443 -7.999) 9.675 4.201 ( -0.000 10.916 -11.288) 15.703 4.209 ( 0.000 -14.983 13.268) 20.013 4.380 ( -0.000 7.306 -7.561) 10.514 4.402 ( 0.000 -5.375 0.049) 5.376 4.652 ( -0.000 10.720 9.453) 14.292 4.892 ( 0.000 -10.757 -4.294) 11.583 5.021 ( -0.000 2.917 8.384) 8.877 5.146 ( 0.000 3.409 -10.208) 10.762 5.250 ( -0.000 0.199 -0.175) 0.265 5.281 ( 0.000 -5.676 -0.364) 5.688 5.654 ( -0.000 6.563 2.859) 7.158 5.710 ( -0.000 2.133 1.921) 2.870 5.765 ( -0.000 -0.711 11.220) 11.242 5.782 ( -0.000 6.375 0.282) 6.381 6.020 ( -0.000 5.835 5.808) 8.233 6.032 ( -0.000 1.752 2.028) 2.680 6.084 ( -0.000 1.892 -0.376) 1.929 6.184 ( 0.000 -3.944 -10.811) 11.508 6.261 ( 0.000 -8.546 2.399) 8.876 6.332 ( 0.000 -3.876 -7.729) 8.646 7.929 ( -0.000 2.987 6.113) 6.803 8.101 ( 0.000 -4.725 -11.686) 12.605 8.240 ( -0.000 2.901 7.499) 8.040 8.386 ( 0.000 -6.251 -5.673) 8.441 8.584 ( -0.000 3.507 -2.421) 4.261 8.632 ( 0.000 -3.123 -1.503) 3.466 8.724 ( 0.000 0.168 -2.997) 3.002 8.733 ( -0.000 -1.773 4.805) 5.122 8.748 ( -0.000 -1.159 1.924) 2.246 8.853 ( 0.000 -5.262 -2.734) 5.930 8.981 ( -0.000 9.649 4.469) 10.634 9.063 ( -0.000 7.036 -2.712) 7.540 9.163 ( 0.000 -9.949 2.680) 10.303 9.230 ( 0.000 -7.254 -9.685) 12.100 9.452 ( -0.000 -0.630 4.991) 5.031 9.460 ( -0.000 8.623 -4.220) 9.600 9.513 ( -0.000 9.356 2.536) 9.693 9.597 ( -0.000 -1.851 8.924) 9.114 9.671 ( -0.000 7.408 3.199) 8.069 9.775 ( 0.000 -4.787 2.110) 5.231 9.786 ( -0.000 2.898 0.012) 2.898 9.864 ( 0.000 -3.066 -1.189) 3.288 9.980 ( 0.000 -3.543 1.476) 3.838 10.090 ( 0.000 -3.582 -2.875) 4.593 10.158 ( -0.000 3.571 -0.240) 3.579 10.192 ( 0.000 -7.260 -7.430) 10.388 10.467 ( -0.000 0.997 4.722) 4.826 10.516 ( -0.000 3.047 -1.315) 3.319 10.592 ( -0.000 6.275 4.334) 7.627 10.626 ( -0.000 4.145 7.605) 8.661 10.717 ( 0.000 0.209 -2.604) 2.612 10.769 ( 0.000 -0.031 -6.491) 6.491 10.809 ( 0.000 -0.763 -0.319) 0.828 10.933 ( 0.000 -9.969 -4.726) 11.032 10.990 ( -0.000 -0.374 4.082) 4.099 11.066 ( 0.000 -1.777 -3.859) 4.249 11.097 ( 0.000 -0.358 0.509) 0.622 11.101 ( -0.000 1.729 -0.755) 1.886 11.311 ( -0.000 -2.628 5.710) 6.286 11.330 ( -0.000 1.609 3.372) 3.736 11.347 ( -0.000 4.452 -3.435) 5.623 11.428 ( 0.000 -0.553 -2.835) 2.888 11.573 ( -0.000 0.706 2.305) 2.410 11.682 ( 0.000 -5.264 -6.234) 8.159 12.205 ( -0.000 -0.369 3.530) 3.549 12.257 ( 0.000 0.356 -4.213) 4.228 12.725 ( -0.000 1.239 0.642) 1.395 12.733 ( -0.000 -0.287 0.952) 0.994 12.893 ( -0.000 -0.649 5.423) 5.461 12.934 ( -0.000 3.313 -2.576) 4.196 13.027 ( -0.000 3.494 -2.433) 4.258 13.060 ( 0.000 -3.380 1.505) 3.700 13.220 ( 0.000 1.955 -3.433) 3.951 13.232 ( 0.000 -2.514 1.704) 3.037 13.273 ( 0.000 -2.959 2.844) 4.105 13.311 ( 0.000 0.105 -3.781) 3.783 14.633 ( -0.000 6.340 7.284) 9.657 14.802 ( 0.000 -5.435 -6.530) 8.495 15.202 ( -0.000 10.096 -6.089) 11.790 15.245 ( 0.000 -9.827 7.982) 12.661 15.644 ( -0.000 7.354 5.488) 9.176 15.760 ( 0.000 -2.615 -2.366) 3.527 16.015 ( -0.000 3.180 1.427) 3.485 16.063 ( 0.000 -2.403 -0.335) 2.426 16.288 ( -0.000 0.043 1.772) 1.773 16.332 ( 0.000 -2.205 -2.950) 3.683 16.407 ( -0.000 3.683 -0.665) 3.743 16.451 ( 0.000 -3.800 -0.081) 3.801 16.642 ( -0.000 4.672 -3.867) 6.065 16.675 ( 0.000 -6.044 2.483) 6.534 16.984 ( -0.000 3.242 4.576) 5.608 17.080 ( 0.000 -2.316 -4.144) 4.747 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 12.365 13.096 21.755) 28.243 0.987 ( 12.907 12.208 22.434) 28.617 1.682 ( 18.238 18.269 42.259) 49.520 2.270 ( -4.468 -4.513 -3.150) 7.089 2.393 ( -4.588 -6.130 -5.864) 9.644 2.461 ( -6.142 -5.249 -0.797) 8.118 2.608 ( 3.551 5.081 -0.239) 6.203 2.733 ( 1.673 2.021 -3.345) 4.251 2.771 ( -6.535 -6.308 -8.198) 12.235 2.791 ( -0.660 -2.427 1.439) 2.898 2.921 ( -0.210 1.834 -5.645) 5.939 2.984 ( -4.228 -5.048 -6.218) 9.057 3.041 ( 7.635 4.988 -1.729) 9.283 3.102 ( 2.943 2.606 -2.266) 4.537 3.117 ( -2.038 1.853 -0.260) 2.767 3.190 ( -0.629 -1.214 6.440) 6.583 3.196 ( -0.999 -4.648 0.701) 4.806 3.254 ( -0.242 2.724 13.674) 13.945 3.466 ( 2.771 0.750 -10.353) 10.743 3.615 ( -2.057 -0.562 -4.775) 5.229 3.621 ( -2.269 -0.493 -4.131) 4.739 3.752 ( -1.102 -0.717 -6.598) 6.727 3.822 ( 3.442 -0.930 -7.854) 8.626 3.870 ( 2.408 -0.392 -3.330) 4.128 3.933 ( -3.210 -3.223 -1.732) 4.867 3.969 ( -1.966 0.398 -1.804) 2.698 4.046 ( -4.872 -0.835 -4.160) 6.461 4.129 ( 1.654 0.495 1.695) 2.420 4.201 ( 1.291 5.828 -5.980) 8.449 4.352 ( 2.814 0.729 -2.235) 3.667 4.385 ( -4.706 -8.003 7.753) 12.095 4.606 ( 5.817 -8.996 8.208) 13.496 4.633 ( -12.072 3.615 8.494) 15.197 4.878 ( -0.589 -8.998 -14.553) 17.120 4.939 ( -11.050 1.025 -11.523) 15.997 5.143 ( -6.087 -10.329 1.324) 12.062 5.326 ( 5.946 4.316 -3.870) 8.304 5.416 ( 5.044 5.385 -3.596) 8.208 5.495 ( 0.677 2.083 0.715) 2.304 5.545 ( 3.889 2.631 5.085) 6.921 5.611 ( -0.773 1.339 6.615) 6.794 5.690 ( 0.576 3.449 9.085) 9.734 5.751 ( 5.549 1.410 7.546) 9.472 5.873 ( 5.132 6.109 8.052) 11.335 5.902 ( 4.723 4.317 10.463) 12.264 6.449 ( -1.945 -2.779 -12.381) 12.838 6.508 ( -5.798 -2.733 -6.507) 9.134 6.526 ( -3.253 -5.464 -4.720) 7.920 7.917 ( 4.134 3.829 -3.505) 6.636 7.989 ( 4.985 6.254 -1.404) 8.120 8.457 ( -2.247 -7.394 -0.993) 7.792 8.549 ( 1.340 3.155 -5.445) 6.434 8.585 ( -3.460 -3.426 -6.073) 7.784 8.665 ( -2.568 0.368 2.110) 3.344 8.745 ( -1.163 -3.093 -4.572) 5.641 8.802 ( -1.586 3.568 -9.122) 9.923 8.871 ( -0.981 3.905 -5.889) 7.134 8.895 ( -2.163 -3.168 -6.886) 7.882 8.964 ( 3.853 -2.987 2.334) 5.405 9.074 ( -0.236 0.818 -4.206) 4.291 9.144 ( 2.168 -4.145 4.685) 6.621 9.279 ( 1.464 2.888 -3.416) 4.707 9.318 ( -5.583 -4.369 4.272) 8.277 9.349 ( 6.683 6.712 5.607) 11.007 9.375 ( 2.937 -0.254 8.536) 9.031 9.547 ( 0.672 3.409 -1.034) 3.625 9.633 ( 2.989 6.196 -5.385) 8.736 9.682 ( -2.380 -1.526 -2.829) 4.000 9.866 ( 0.400 2.491 5.355) 5.920 9.903 ( 0.762 -4.838 6.786) 8.369 9.910 ( -2.057 -1.397 3.340) 4.164 10.035 ( 3.237 4.702 0.958) 5.789 10.094 ( 3.240 3.486 3.712) 6.036 10.221 ( 0.550 -0.967 8.661) 8.732 10.379 ( 0.882 1.452 4.803) 5.095 10.399 ( 0.827 1.454 6.092) 6.318 10.444 ( 1.336 1.566 8.850) 9.086 10.695 ( -3.508 -2.744 -13.076) 13.814 10.813 ( -4.011 -0.826 -3.810) 5.593 10.851 ( -1.543 -7.640 -1.703) 7.978 10.900 ( -1.717 -2.396 -5.180) 5.960 10.984 ( -5.718 -4.505 -0.555) 7.300 11.060 ( -0.219 -0.594 -3.157) 3.220 11.129 ( 0.159 -1.073 0.288) 1.122 11.147 ( 2.959 0.397 -2.784) 4.083 11.178 ( -2.136 0.459 1.705) 2.771 11.222 ( -1.949 1.867 2.389) 3.605 11.250 ( 0.501 6.175 -0.633) 6.228 11.289 ( 5.090 0.550 3.426) 6.160 11.338 ( 2.546 0.312 3.042) 3.979 11.680 ( -3.226 -3.160 -5.397) 7.037 11.904 ( -9.347 -9.510 -7.766) 15.431 12.236 ( 0.650 4.142 -3.935) 5.750 12.272 ( 3.756 -0.267 -1.259) 3.970 12.652 ( -2.219 -2.023 3.193) 4.383 12.711 ( -0.376 -0.139 2.857) 2.885 12.798 ( 2.587 4.220 2.233) 5.431 12.833 ( 2.802 1.276 6.097) 6.830 13.068 ( 1.390 0.379 -4.729) 4.943 13.124 ( -1.491 -1.558 0.681) 2.262 13.174 ( 0.085 1.075 1.970) 2.246 13.287 ( -0.492 -1.590 -3.420) 3.804 13.331 ( -1.242 0.850 -3.818) 4.104 13.373 ( -1.444 -2.468 0.497) 2.902 14.417 ( 2.908 3.015 6.770) 7.961 15.011 ( -1.328 -0.651 -4.643) 4.873 15.114 ( 3.818 -1.360 -4.487) 6.046 15.226 ( -5.467 0.028 7.790) 9.517 15.391 ( 6.103 5.283 8.552) 11.760 15.838 ( -0.205 -1.722 2.034) 2.673 15.881 ( -1.044 0.105 4.106) 4.238 16.095 ( 0.322 0.519 -0.781) 0.992 16.289 ( 1.260 2.453 -2.540) 3.749 16.343 ( 1.703 0.128 2.059) 2.675 16.446 ( -0.522 -0.642 -6.724) 6.775 16.522 ( -3.539 -2.820 -0.422) 4.545 16.661 ( 0.722 -1.572 -3.294) 3.720 16.756 ( -0.665 2.351 0.036) 2.443 16.838 ( -0.045 -0.578 5.570) 5.600 17.154 ( -0.655 -1.158 -1.575) 2.062 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 5.862 13.876 18.523) 23.875 1.450 ( 5.895 14.502 21.690) 26.749 2.093 ( 0.380 -12.455 -6.151) 13.896 2.260 ( -8.791 -2.153 -3.495) 9.702 2.323 ( -1.353 -4.138 5.025) 6.649 2.428 ( -7.996 -3.469 -2.641) 9.107 2.536 ( -7.317 -2.784 -1.137) 7.911 2.590 ( 3.390 7.274 9.857) 12.711 2.636 ( -9.299 -5.985 -8.270) 13.808 2.760 ( 3.638 5.070 -0.888) 6.304 2.895 ( 3.523 1.546 -1.879) 4.282 2.944 ( 3.199 1.135 2.527) 4.232 3.056 ( 5.179 1.807 -2.778) 6.148 3.125 ( 1.616 5.060 -2.962) 6.082 3.190 ( 4.426 2.987 4.702) 7.115 3.205 ( 6.872 3.459 2.534) 8.100 3.300 ( 7.583 -2.799 -5.213) 9.618 3.355 ( 1.592 3.905 5.016) 6.554 3.450 ( 1.128 -0.346 2.494) 2.759 3.541 ( 0.725 3.345 5.865) 6.791 3.597 ( 0.287 -0.528 0.618) 0.862 3.675 ( -4.750 -0.442 -3.207) 5.748 3.717 ( -2.052 2.146 -10.154) 10.579 3.804 ( 0.436 -1.680 -6.248) 6.485 3.863 ( 0.856 -0.604 -4.748) 4.863 3.938 ( 0.493 6.151 -8.537) 10.534 3.991 ( -1.789 -7.222 2.994) 8.020 4.077 ( 2.795 6.027 -12.728) 14.357 4.220 ( 6.520 -17.960 -7.618) 20.570 4.323 ( -2.293 -1.018 6.191) 6.680 4.361 ( 0.022 -5.382 0.870) 5.452 4.506 ( -2.510 -3.825 6.447) 7.905 4.605 ( 2.653 -12.620 6.092) 14.262 4.754 ( -19.953 9.207 -5.158) 22.572 4.939 ( -12.985 -0.083 -1.035) 13.027 5.020 ( -9.347 -9.797 3.502) 13.986 5.320 ( 11.797 4.758 -4.951) 13.649 5.455 ( 9.382 -2.248 -0.745) 9.676 5.526 ( -0.679 9.669 -0.560) 9.709 5.686 ( 1.543 6.279 5.726) 8.637 5.722 ( 0.584 1.323 6.552) 6.709 5.810 ( 4.150 -0.970 8.606) 9.603 5.904 ( -1.248 6.539 4.095) 7.816 6.007 ( 0.736 3.027 2.784) 4.177 6.083 ( 4.482 3.438 7.301) 9.231 6.223 ( -1.083 -3.143 -14.256) 14.638 6.351 ( -4.176 -6.128 -7.197) 10.334 6.384 ( -1.690 -5.707 -4.588) 7.515 7.938 ( 7.310 4.017 1.072) 8.410 8.070 ( 2.844 9.952 -7.146) 12.577 8.317 ( 3.265 -9.217 0.884) 9.818 8.457 ( -1.544 -2.272 -9.040) 9.448 8.519 ( 1.068 5.401 -6.697) 8.669 8.642 ( -1.441 -1.603 -2.794) 3.529 8.694 ( -1.226 0.460 -7.129) 7.248 8.748 ( 3.124 2.639 -2.046) 4.573 8.790 ( -2.634 -0.425 -0.252) 2.680 8.893 ( 6.125 6.940 -0.833) 9.294 8.964 ( 4.203 0.206 -5.394) 6.842 9.003 ( 6.638 -0.353 0.738) 6.688 9.220 ( -5.354 -1.659 3.936) 6.849 9.305 ( -2.065 8.641 -2.889) 9.342 9.342 ( -2.820 2.048 1.649) 3.856 9.376 ( 4.078 -4.036 -2.348) 6.200 9.496 ( 6.947 1.879 -4.668) 8.578 9.530 ( 4.719 8.242 2.114) 9.730 9.669 ( -5.023 1.371 1.792) 5.507 9.730 ( -0.969 0.132 10.684) 10.728 9.850 ( 1.920 -2.145 -0.927) 3.025 9.905 ( -3.836 -6.645 4.363) 8.826 10.025 ( -6.496 3.441 5.200) 9.004 10.063 ( 4.073 -2.969 0.204) 5.045 10.162 ( 2.776 -0.806 5.310) 6.046 10.346 ( -2.389 -13.591 -7.935) 15.918 10.380 ( -7.783 7.411 5.956) 12.287 10.473 ( -0.222 -2.818 6.150) 6.768 10.494 ( -1.738 1.263 0.396) 2.184 10.604 ( -0.986 0.985 3.832) 4.078 10.715 ( 0.376 -0.609 -2.607) 2.704 10.776 ( 3.364 1.823 -1.881) 4.263 10.858 ( -1.906 -5.499 -2.584) 6.368 10.924 ( -6.679 -1.164 5.199) 8.544 11.054 ( 0.120 1.063 -1.262) 1.654 11.085 ( 4.263 -1.691 -4.114) 6.161 11.116 ( 2.378 -2.066 0.452) 3.182 11.190 ( 2.768 -4.051 0.276) 4.914 11.262 ( -1.818 3.198 -1.520) 3.980 11.287 ( -2.298 3.317 -0.453) 4.060 11.332 ( -0.122 -0.653 3.976) 4.031 11.406 ( -0.133 1.828 2.145) 2.821 11.565 ( -3.930 -3.381 -2.951) 5.965 11.701 ( -8.596 -7.808 -4.795) 12.564 12.228 ( 3.042 2.778 -3.217) 5.227 12.257 ( 3.985 1.558 -2.544) 4.978 12.674 ( -5.136 -1.593 3.607) 6.475 12.721 ( -3.919 -2.404 1.706) 4.904 12.892 ( 1.967 4.918 1.727) 5.572 12.928 ( 3.021 0.300 6.005) 6.729 13.015 ( 2.723 1.317 -4.228) 5.198 13.106 ( 0.436 -2.533 1.051) 2.777 13.213 ( 0.666 0.105 -4.755) 4.803 13.226 ( -0.354 1.741 1.750) 2.494 13.296 ( -1.176 0.514 -2.992) 3.256 13.330 ( -1.089 -4.488 0.386) 4.634 14.576 ( 2.747 5.149 8.594) 10.388 14.902 ( 3.415 -5.262 -5.339) 8.238 15.079 ( -1.485 5.849 -5.831) 8.392 15.310 ( -6.101 -5.414 8.990) 12.139 15.583 ( 5.249 6.485 8.039) 11.586 15.820 ( 3.047 -3.221 0.660) 4.483 15.953 ( -2.881 3.039 2.322) 4.788 16.082 ( -0.236 -0.752 -0.853) 1.162 16.284 ( 1.427 2.353 -2.569) 3.764 16.350 ( 0.074 -0.499 -6.120) 6.141 16.375 ( 0.991 0.934 1.447) 1.987 16.481 ( -2.754 -2.876 0.080) 3.983 16.611 ( 2.126 1.950 -4.149) 5.054 16.759 ( 1.287 -3.749 2.026) 4.451 16.922 ( -3.407 1.990 5.214) 6.538 17.099 ( -1.890 -3.152 -2.177) 4.271 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 2.557 6.504 8.079) 10.682 1.797 ( 3.654 -12.197 -8.088) 15.085 1.937 ( -1.322 1.917 8.367) 8.685 1.955 ( 0.164 -6.087 2.768) 6.689 2.294 ( -9.039 2.121 -1.311) 9.376 2.337 ( -7.591 -2.012 0.655) 7.880 2.483 ( -14.400 -1.908 -4.441) 15.189 2.501 ( -17.276 2.765 2.319) 17.649 2.790 ( 7.365 4.890 -3.552) 9.527 2.848 ( 4.776 -0.816 -0.825) 4.915 2.956 ( 6.398 1.800 -3.561) 7.540 3.012 ( 3.724 3.034 0.625) 4.844 3.075 ( 7.942 3.286 2.875) 9.063 3.104 ( 6.473 -3.799 -5.037) 9.040 3.169 ( 10.305 3.602 -0.156) 10.917 3.245 ( 5.239 -8.047 2.031) 9.815 3.423 ( -0.177 6.098 -0.173) 6.103 3.478 ( -0.897 4.456 0.642) 4.590 3.533 ( -0.048 1.019 6.659) 6.736 3.550 ( 0.511 -10.045 -5.927) 11.674 3.569 ( 2.013 1.657 3.465) 4.336 3.593 ( 1.665 -1.763 -2.152) 3.242 3.685 ( 0.276 6.703 -5.344) 8.577 3.748 ( 0.294 -5.262 -4.601) 6.996 3.781 ( 1.682 5.074 7.276) 9.028 3.853 ( 1.984 5.323 -6.205) 8.413 3.930 ( 1.019 -3.100 2.291) 3.987 3.967 ( 3.796 -2.038 -2.235) 4.854 4.030 ( 2.614 13.443 -12.555) 18.579 4.312 ( 1.298 -4.659 3.919) 6.225 4.419 ( -2.320 -9.222 11.235) 14.719 4.506 ( -0.562 -9.415 11.600) 14.951 4.665 ( -14.674 9.020 -3.626) 17.602 4.776 ( -5.591 -11.995 -4.393) 13.944 4.830 ( -14.269 7.011 0.191) 15.899 5.023 ( -15.103 -6.330 8.075) 18.259 5.330 ( 13.037 5.907 -4.043) 14.873 5.411 ( 10.824 -1.860 -0.709) 11.006 5.653 ( -2.881 6.405 -0.156) 7.025 5.745 ( 2.799 -3.175 -1.315) 4.432 5.780 ( 1.490 -0.903 -2.273) 2.865 5.877 ( 1.396 -4.603 3.688) 6.061 6.008 ( -1.086 5.152 -4.175) 6.720 6.031 ( -1.197 4.336 -0.497) 4.526 6.095 ( -0.155 -0.076 -0.530) 0.557 6.134 ( 0.971 -0.049 2.228) 2.430 6.234 ( 0.947 -1.038 -4.578) 4.789 6.305 ( -0.803 -1.222 3.572) 3.860 7.999 ( 6.685 1.194 -9.453) 11.639 8.063 ( 7.410 6.622 5.084) 11.163 8.290 ( 0.410 -3.104 -8.822) 9.361 8.331 ( 2.433 3.496 4.172) 5.962 8.550 ( -0.153 9.061 -2.891) 9.512 8.600 ( -4.726 5.402 -8.884) 11.421 8.627 ( 2.101 -0.636 -0.708) 2.306 8.740 ( -1.498 -3.277 -0.316) 3.617 8.802 ( 3.710 4.576 -2.389) 6.357 8.868 ( 8.082 -1.920 -1.266) 8.403 9.029 ( 2.987 8.345 -3.066) 9.379 9.095 ( 5.715 9.090 2.309) 10.983 9.131 ( 4.138 -5.658 -4.939) 8.575 9.242 ( 2.281 -6.391 3.073) 7.449 9.381 ( -3.062 6.159 -6.683) 9.590 9.426 ( -2.556 8.200 -8.961) 12.413 9.489 ( -2.717 4.644 2.065) 5.762 9.608 ( -0.819 -0.305 0.816) 1.196 9.743 ( 5.585 -2.820 0.053) 6.257 9.825 ( 3.320 1.275 2.503) 4.349 9.832 ( -3.428 -3.757 5.837) 7.742 9.892 ( -4.312 -7.935 6.492) 11.122 9.945 ( -3.777 -8.587 -5.496) 10.872 10.075 ( -0.238 -4.268 8.039) 9.104 10.145 ( 0.105 2.609 0.823) 2.738 10.206 ( 0.731 -4.395 3.862) 5.896 10.452 ( -5.897 -0.700 -3.584) 6.936 10.521 ( -1.478 1.953 3.739) 4.470 10.561 ( -7.893 3.054 2.203) 8.745 10.622 ( -6.906 -3.977 2.266) 8.285 10.682 ( 0.989 -2.075 -5.170) 5.658 10.764 ( -2.283 -0.660 5.783) 6.252 10.881 ( 6.865 3.733 3.012) 8.375 10.931 ( 4.216 -8.431 -1.195) 9.502 11.007 ( 2.650 1.156 -2.926) 4.113 11.062 ( 1.315 -0.183 4.078) 4.289 11.108 ( 1.329 -0.177 0.800) 1.562 11.140 ( 1.231 -2.844 1.550) 3.465 11.252 ( -1.563 4.209 -6.683) 8.051 11.346 ( -1.846 -1.685 -2.240) 3.356 11.356 ( -4.407 1.731 3.257) 5.747 11.397 ( -1.060 -0.802 2.316) 2.670 11.559 ( -6.386 -1.778 -0.881) 6.688 11.597 ( -5.096 -1.343 3.575) 6.369 12.212 ( 4.007 3.601 -5.700) 7.843 12.267 ( 3.179 1.469 1.015) 3.646 12.699 ( -5.370 -2.438 1.931) 6.205 12.701 ( -6.140 -2.226 2.370) 6.948 12.920 ( 3.968 0.484 -3.351) 5.216 12.982 ( 1.312 -0.328 3.032) 3.320 13.028 ( 2.478 2.352 0.446) 3.445 13.082 ( 0.718 -3.055 1.069) 3.315 13.178 ( 1.078 4.403 -3.617) 5.800 13.254 ( -0.118 -1.212 0.374) 1.274 13.262 ( 0.051 -0.748 -1.915) 2.057 13.304 ( -1.184 -0.582 2.695) 3.001 14.746 ( 3.551 -6.203 -4.992) 8.718 14.757 ( 3.411 4.364 6.920) 8.864 15.094 ( -3.477 8.454 -6.737) 11.356 15.313 ( -4.412 -9.847 7.267) 13.009 15.743 ( 3.647 2.579 3.833) 5.886 15.755 ( 3.990 -4.239 -1.348) 5.975 16.004 ( -2.687 2.955 -1.644) 4.319 16.057 ( -0.303 -2.494 1.038) 2.719 16.285 ( 0.725 1.463 -4.135) 4.446 16.294 ( 0.559 3.794 -1.741) 4.212 16.410 ( 0.151 1.521 1.734) 2.311 16.445 ( -1.437 -3.089 0.191) 3.412 16.610 ( 2.108 5.526 -3.840) 7.051 16.730 ( 2.084 -5.963 4.221) 7.597 16.991 ( -5.032 0.062 -1.484) 5.247 17.046 ( -1.819 -2.075 3.895) 4.774 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 5.704 -19.237 -14.699) 24.873 1.442 ( 6.229 -20.562 -13.536) 25.393 2.099 ( 0.236 5.935 12.546) 13.881 2.274 ( -9.290 -0.477 -1.186) 9.377 2.315 ( -2.271 -2.135 7.528) 8.148 2.429 ( -8.598 1.377 2.558) 9.076 2.531 ( -7.756 8.714 7.975) 14.132 2.592 ( 5.559 -13.051 -9.565) 17.109 2.623 ( -7.484 5.225 2.181) 9.384 2.773 ( 2.839 0.697 -4.126) 5.057 2.887 ( 4.167 1.944 -3.347) 5.687 2.916 ( 4.668 -0.079 0.035) 4.668 3.067 ( 2.306 3.828 -2.204) 4.983 3.127 ( 3.780 0.003 -4.652) 5.994 3.160 ( 6.124 -2.740 1.192) 6.815 3.265 ( 4.531 3.921 -4.424) 7.448 3.321 ( 1.655 -8.867 -0.704) 9.048 3.357 ( 3.589 0.575 -3.913) 5.341 3.440 ( 1.319 -9.545 0.527) 9.651 3.533 ( 0.341 5.694 -0.200) 5.708 3.563 ( 2.103 -3.465 -0.428) 4.075 3.662 ( -2.870 3.678 1.622) 4.939 3.748 ( 0.439 11.171 -4.997) 12.245 3.838 ( -6.610 2.044 4.535) 8.273 3.863 ( 1.952 10.573 -5.263) 11.971 3.919 ( 1.780 5.081 -5.789) 7.905 3.973 ( -3.093 -5.983 11.322) 13.174 4.085 ( 4.258 16.152 -6.379) 17.881 4.148 ( 8.594 4.322 9.641) 13.619 4.355 ( 0.922 -4.345 13.994) 14.682 4.410 ( -4.762 -0.144 7.252) 8.677 4.515 ( -4.703 -11.584 -4.851) 13.410 4.622 ( 4.416 -3.052 15.746) 16.636 4.729 ( -16.859 7.313 -7.948) 20.022 4.865 ( -10.719 -0.351 -0.761) 10.751 5.078 ( -13.765 -2.291 7.900) 16.035 5.358 ( 7.149 2.201 -2.959) 8.045 5.394 ( 10.873 4.084 -1.802) 11.753 5.597 ( 1.966 -1.173 -10.787) 11.027 5.660 ( 3.218 -4.140 -4.582) 6.964 5.679 ( 0.171 -6.298 0.859) 6.359 5.810 ( 3.298 -8.156 0.384) 8.806 5.935 ( -0.339 -5.878 -7.467) 9.509 5.991 ( 0.376 -2.370 -1.603) 2.886 6.092 ( 3.659 -8.047 -3.594) 9.542 6.241 ( -1.818 14.412 0.901) 14.554 6.312 ( -1.758 7.583 8.796) 11.746 6.402 ( -3.086 4.584 5.227) 7.607 7.918 ( 7.914 1.457 -4.054) 9.010 8.098 ( 2.527 2.545 -12.138) 12.656 8.303 ( 1.551 3.773 11.975) 12.651 8.452 ( 2.705 7.530 1.044) 8.069 8.569 ( -6.288 5.195 -6.930) 10.703 8.620 ( 1.667 0.222 2.332) 2.875 8.673 ( -0.495 10.207 1.217) 10.292 8.742 ( 2.666 0.047 -2.009) 3.339 8.756 ( 3.392 4.113 -2.032) 5.705 8.880 ( 6.165 1.203 -4.425) 7.684 8.984 ( 0.345 1.625 -0.547) 1.749 9.086 ( 3.343 -4.326 -0.177) 5.470 9.189 ( 2.240 2.140 4.307) 5.305 9.283 ( -8.331 1.949 -10.923) 13.875 9.313 ( -1.270 2.977 1.090) 3.415 9.451 ( 1.066 0.802 0.276) 1.362 9.525 ( 8.694 3.253 -4.645) 10.380 9.551 ( -1.626 -3.253 -2.260) 4.282 9.600 ( 0.664 -9.529 -4.283) 10.468 9.708 ( 2.205 -3.471 -1.585) 4.407 9.876 ( -0.687 -1.013 2.980) 3.222 9.887 ( -2.210 -3.528 6.134) 7.413 9.969 ( -4.449 -1.124 2.310) 5.138 10.124 ( 3.597 -3.228 -4.581) 6.659 10.136 ( 2.595 -1.522 3.017) 4.260 10.323 ( -6.212 1.071 8.298) 10.420 10.386 ( -3.128 0.310 -0.064) 3.144 10.480 ( -2.874 -9.983 -0.008) 10.388 10.541 ( -0.675 -1.735 -4.302) 4.687 10.568 ( 0.141 -2.487 2.142) 3.285 10.752 ( -6.374 6.840 3.895) 10.129 10.795 ( 3.240 -4.384 -2.305) 5.918 10.860 ( 1.147 -0.333 1.990) 2.321 10.883 ( -6.550 1.205 4.060) 7.800 11.054 ( 0.912 0.141 -1.766) 1.993 11.095 ( 5.725 4.485 3.655) 8.139 11.139 ( 1.265 0.277 -0.213) 1.313 11.161 ( 4.004 0.004 3.757) 5.490 11.215 ( -2.851 0.968 -3.154) 4.360 11.281 ( 0.612 -1.562 -2.498) 3.009 11.376 ( -1.651 -0.987 0.110) 1.927 11.411 ( -1.930 -4.239 -1.957) 5.052 11.557 ( -3.357 4.127 3.699) 6.479 11.707 ( -9.021 4.147 7.787) 12.618 12.200 ( 5.510 4.103 -3.124) 7.547 12.292 ( 0.953 1.498 -1.095) 2.086 12.672 ( -5.013 -3.561 1.617) 6.358 12.718 ( -3.497 -1.544 2.252) 4.437 12.865 ( 4.276 -1.154 -3.787) 5.827 12.951 ( 1.075 -6.211 -1.520) 6.484 13.039 ( 0.752 3.466 -2.365) 4.263 13.095 ( 1.215 -1.212 4.096) 4.441 13.210 ( 0.338 0.020 -1.580) 1.616 13.236 ( -0.453 4.696 -1.731) 5.025 13.265 ( 0.910 1.372 1.988) 2.581 13.346 ( -1.989 0.040 3.032) 3.627 14.572 ( 3.107 -8.142 -5.087) 10.091 14.906 ( 2.910 4.798 4.948) 7.481 15.111 ( -4.059 7.366 -6.831) 10.835 15.266 ( -1.827 -9.823 6.142) 11.728 15.595 ( 3.833 -8.828 -6.156) 11.424 15.823 ( 2.763 -0.374 3.517) 4.488 15.957 ( -3.490 -3.231 -3.185) 5.724 16.075 ( 0.701 1.740 0.715) 2.008 16.272 ( 2.223 2.746 -2.204) 4.164 16.352 ( 0.063 6.138 0.231) 6.142 16.399 ( -0.853 -2.818 -1.220) 3.187 16.464 ( -1.289 1.375 3.121) 3.646 16.635 ( -0.279 4.121 -2.406) 4.780 16.732 ( 3.452 -2.198 4.164) 5.838 16.919 ( -2.747 -4.628 -1.804) 5.676 17.109 ( -2.877 1.434 3.226) 4.554 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 7.878 6.011 15.384) 18.299 1.790 ( 5.217 8.327 17.531) 20.097 2.031 ( -6.317 -5.529 -3.507) 9.098 2.092 ( -1.097 -9.217 -2.534) 9.621 2.182 ( -12.612 -5.415 -5.156) 14.662 2.250 ( -10.292 -10.513 -8.918) 17.204 2.332 ( -4.597 -5.396 2.970) 7.686 2.397 ( -8.099 -8.023 -4.502) 12.257 2.804 ( 7.063 6.420 -1.714) 9.698 2.897 ( 2.813 3.941 -2.458) 5.430 2.946 ( 1.811 2.231 -3.935) 4.873 3.006 ( 7.769 6.581 2.010) 10.378 3.102 ( 2.763 2.067 2.679) 4.368 3.202 ( 4.978 8.202 4.083) 10.427 3.258 ( 8.481 4.226 -4.037) 10.300 3.342 ( 0.286 5.530 3.284) 6.438 3.389 ( 5.914 3.911 3.239) 7.795 3.431 ( 3.236 1.927 -2.324) 4.426 3.476 ( 3.975 2.898 7.842) 9.257 3.567 ( -1.214 1.208 0.749) 1.869 3.603 ( 2.742 -0.737 -3.775) 4.723 3.626 ( -1.892 -1.004 -1.475) 2.601 3.663 ( -3.085 -3.085 4.434) 6.221 3.753 ( 0.461 1.056 2.379) 2.644 3.794 ( 4.743 6.611 -8.175) 11.534 3.872 ( 9.646 5.511 -9.985) 14.937 3.942 ( 3.403 6.588 -11.684) 13.838 4.005 ( -4.025 -5.667 5.041) 8.587 4.176 ( -20.230 12.151 -12.524) 26.716 4.201 ( 11.771 -20.367 -15.062) 27.932 4.388 ( -3.995 -6.455 5.885) 9.606 4.493 ( -5.535 0.302 11.869) 13.100 4.634 ( -3.592 -7.645 9.666) 12.837 4.682 ( -6.136 -7.376 5.762) 11.191 4.786 ( -11.624 -7.077 3.986) 14.180 4.954 ( -10.624 -12.180 6.688) 17.491 5.403 ( 7.970 6.587 -4.295) 11.196 5.511 ( 1.956 9.617 -0.888) 9.854 5.574 ( 7.617 -1.731 -2.436) 8.183 5.740 ( 4.106 6.735 -1.226) 7.983 5.810 ( -2.891 0.486 8.156) 8.667 5.917 ( 0.159 -0.505 2.361) 2.419 5.967 ( 2.507 -2.913 1.788) 4.238 5.987 ( 0.277 2.920 -6.970) 7.562 6.076 ( 2.569 2.036 -3.493) 4.790 6.172 ( -3.308 -2.789 -7.400) 8.572 6.231 ( 1.346 2.291 5.279) 5.910 6.322 ( -2.620 -3.071 -1.688) 4.376 8.008 ( 7.211 9.668 -4.459) 12.859 8.129 ( 11.272 5.208 -0.624) 12.433 8.272 ( -3.027 4.018 -7.937) 9.397 8.405 ( 6.512 -1.035 -3.391) 7.415 8.433 ( -0.302 3.044 -4.764) 5.662 8.514 ( -0.995 -0.955 -9.900) 9.996 8.660 ( 0.808 1.236 2.267) 2.706 8.725 ( -1.988 -0.476 -1.105) 2.324 8.803 ( 5.868 5.306 -5.293) 9.518 8.947 ( 6.425 10.108 -1.862) 12.121 9.003 ( 10.738 7.193 -5.655) 14.107 9.156 ( 11.711 -3.009 -0.570) 12.105 9.209 ( -0.467 4.465 -1.633) 4.777 9.226 ( -3.265 6.542 -4.078) 8.371 9.249 ( 1.889 5.177 -7.638) 9.419 9.400 ( -0.274 -3.070 -1.062) 3.260 9.438 ( -3.046 -5.414 -3.057) 6.924 9.627 ( 8.193 3.553 5.331) 10.400 9.740 ( -3.190 5.263 2.207) 6.538 9.840 ( 0.059 -3.135 2.518) 4.022 9.871 ( 1.601 -1.915 6.371) 6.842 9.892 ( -7.623 -7.810 3.786) 11.552 9.955 ( -9.243 -3.498 5.406) 11.265 10.110 ( 0.117 0.696 3.261) 3.337 10.215 ( -1.211 -0.742 -5.841) 6.011 10.261 ( -3.535 -4.368 4.405) 7.140 10.315 ( -8.020 -9.310 4.892) 13.226 10.485 ( 1.011 -1.084 0.506) 1.566 10.533 ( -1.088 -1.461 -1.185) 2.173 10.587 ( -5.361 -4.278 6.151) 9.212 10.691 ( -2.137 0.014 2.668) 3.418 10.765 ( -3.931 -5.736 -1.634) 7.143 10.923 ( 6.701 5.246 5.803) 10.300 10.985 ( 0.292 3.438 6.683) 7.521 11.065 ( 0.443 1.293 -5.713) 5.875 11.076 ( 3.600 -0.198 1.076) 3.762 11.138 ( -0.212 2.540 -4.266) 4.969 11.169 ( 2.835 -2.032 0.447) 3.517 11.213 ( -6.493 2.623 -2.476) 7.428 11.268 ( 0.863 -4.815 1.872) 5.238 11.322 ( -3.532 -2.654 -1.689) 4.730 11.402 ( -1.820 -2.394 -0.126) 3.010 11.519 ( -3.680 -2.904 5.148) 6.962 11.580 ( -6.447 -7.064 1.159) 9.633 12.209 ( 5.473 6.041 -6.046) 10.149 12.290 ( 2.827 2.095 -1.711) 3.913 12.664 ( -4.789 -4.701 4.903) 8.311 12.682 ( -5.398 -5.330 2.808) 8.089 12.938 ( 2.879 4.287 0.353) 5.176 12.985 ( 1.967 0.643 -2.802) 3.484 13.055 ( 1.827 0.694 4.069) 4.514 13.107 ( -1.718 -1.073 0.231) 2.038 13.160 ( 2.401 2.228 -5.390) 6.307 13.239 ( 0.415 1.212 -0.148) 1.290 13.272 ( -0.261 0.177 1.256) 1.295 13.309 ( -2.051 -2.724 -0.278) 3.421 14.739 ( 4.768 5.334 7.820) 10.598 14.873 ( 0.547 -0.043 -5.078) 5.107 14.974 ( 0.056 -0.447 -6.780) 6.795 15.337 ( -7.365 -6.541 8.800) 13.209 15.753 ( 4.744 4.219 6.150) 8.839 15.855 ( 0.432 0.842 -0.345) 1.007 15.928 ( -0.220 -0.730 -2.831) 2.932 16.072 ( -1.561 -1.195 1.709) 2.605 16.262 ( 2.276 2.761 -3.318) 4.880 16.280 ( 1.484 1.237 -5.163) 5.512 16.418 ( 0.740 -0.993 2.184) 2.511 16.444 ( -2.542 -0.910 0.106) 2.702 16.591 ( 4.291 3.745 -5.526) 7.936 16.812 ( -1.081 -0.228 5.653) 5.760 16.912 ( -3.350 -3.456 0.380) 4.828 17.061 ( -3.752 -4.122 2.353) 6.050 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 14.217 14.217 14.217) 24.624 1.335 ( 14.217 14.217 14.217) 24.624 2.138 ( -4.574 -4.574 -4.574) 7.923 2.236 ( 13.826 13.826 13.826) 23.948 2.276 ( -5.286 -5.286 -5.286) 9.155 2.276 ( -5.286 -5.286 -5.286) 9.155 2.557 ( 0.896 0.896 0.896) 1.552 2.599 ( -10.933 -10.933 -10.933) 18.937 2.599 ( -10.933 -10.933 -10.933) 18.937 2.794 ( 5.243 5.243 5.243) 9.080 2.936 ( 1.304 1.304 1.304) 2.259 2.936 ( 1.304 1.304 1.304) 2.259 3.111 ( 0.054 0.054 0.054) 0.094 3.163 ( 2.577 2.577 2.577) 4.464 3.163 ( 2.577 2.577 2.577) 4.464 3.284 ( 5.222 5.222 5.222) 9.044 3.284 ( 5.222 5.222 5.222) 9.044 3.348 ( 7.874 7.874 7.874) 13.638 3.463 ( -1.841 -1.841 -1.841) 3.188 3.587 ( -1.152 -1.152 -1.152) 1.995 3.587 ( -1.152 -1.152 -1.152) 1.995 3.696 ( -3.757 -3.757 -3.757) 6.507 3.822 ( -3.865 -3.865 -3.865) 6.695 3.823 ( -2.744 -2.744 -2.744) 4.754 3.823 ( -2.744 -2.744 -2.744) 4.754 3.980 ( 3.695 3.695 3.695) 6.401 4.067 ( -0.946 -0.946 -0.946) 1.638 4.067 ( -0.946 -0.946 -0.946) 1.638 4.286 ( 1.725 1.725 1.725) 2.988 4.286 ( 1.725 1.725 1.725) 2.988 4.481 ( -3.357 -3.357 -3.357) 5.814 4.501 ( -2.220 -2.220 -2.220) 3.845 4.501 ( -2.220 -2.220 -2.220) 3.845 4.771 ( -7.836 -7.836 -7.836) 13.573 4.800 ( -7.913 -7.913 -7.913) 13.705 4.800 ( -7.913 -7.913 -7.913) 13.705 5.414 ( 2.859 2.859 2.859) 4.951 5.548 ( 2.302 2.302 2.302) 3.988 5.585 ( 3.333 3.333 3.333) 5.773 5.585 ( 3.333 3.333 3.333) 5.773 5.746 ( 4.125 4.125 4.125) 7.145 5.746 ( 4.125 4.125 4.125) 7.145 5.843 ( 4.089 4.089 4.089) 7.082 6.029 ( 5.033 5.033 5.033) 8.717 6.029 ( 5.033 5.033 5.033) 8.717 6.335 ( -7.307 -7.307 -7.307) 12.657 6.380 ( -5.028 -5.028 -5.028) 8.708 6.380 ( -5.028 -5.028 -5.028) 8.708 8.056 ( 3.485 3.485 3.485) 6.036 8.056 ( 3.485 3.485 3.485) 6.036 8.372 ( -2.203 -2.203 -2.203) 3.815 8.542 ( -1.233 -1.233 -1.233) 2.136 8.542 ( -1.233 -1.233 -1.233) 2.136 8.640 ( -4.548 -4.548 -4.548) 7.877 8.754 ( 5.754 5.754 5.754) 9.967 8.765 ( -4.482 -4.482 -4.482) 7.764 8.765 ( -4.482 -4.482 -4.482) 7.764 8.985 ( 5.833 5.833 5.833) 10.102 9.051 ( 1.779 1.779 1.779) 3.081 9.051 ( 1.779 1.779 1.779) 3.081 9.179 ( 1.025 1.025 1.025) 1.775 9.179 ( 1.025 1.025 1.025) 1.775 9.399 ( 2.422 2.422 2.422) 4.195 9.399 ( 2.422 2.422 2.422) 4.195 9.517 ( 1.946 1.946 1.946) 3.370 9.547 ( -0.941 -0.941 -0.941) 1.630 9.676 ( 3.597 3.597 3.597) 6.231 9.788 ( 0.449 0.449 0.449) 0.778 9.788 ( 0.449 0.449 0.449) 0.778 9.839 ( -2.694 -2.694 -2.694) 4.667 9.839 ( -2.694 -2.694 -2.694) 4.667 10.175 ( -1.525 -1.525 -1.525) 2.641 10.220 ( 4.707 4.707 4.707) 8.154 10.220 ( 4.707 4.707 4.707) 8.154 10.268 ( -4.945 -4.945 -4.945) 8.565 10.503 ( 1.972 1.972 1.972) 3.416 10.503 ( 1.972 1.972 1.972) 3.416 10.522 ( -8.225 -8.225 -8.225) 14.246 10.783 ( -1.006 -1.006 -1.006) 1.743 10.783 ( -1.006 -1.006 -1.006) 1.743 10.847 ( -1.596 -1.596 -1.596) 2.765 10.847 ( -1.596 -1.596 -1.596) 2.765 11.076 ( 1.156 1.156 1.156) 2.002 11.145 ( 0.321 0.321 0.321) 0.556 11.145 ( 0.321 0.321 0.321) 0.556 11.206 ( 0.144 0.144 0.144) 0.249 11.206 ( 0.144 0.144 0.144) 0.249 11.333 ( 1.766 1.766 1.766) 3.058 11.337 ( 0.113 0.113 0.113) 0.196 11.337 ( 0.113 0.113 0.113) 0.196 11.562 ( -5.482 -5.482 -5.482) 9.495 11.650 ( -8.687 -8.687 -8.687) 15.047 12.298 ( 1.168 1.168 1.168) 2.023 12.298 ( 1.168 1.168 1.168) 2.023 12.598 ( -1.593 -1.593 -1.593) 2.758 12.674 ( -2.296 -2.296 -2.296) 3.976 12.902 ( 3.526 3.526 3.526) 6.107 12.902 ( 3.526 3.526 3.526) 6.107 13.087 ( -0.459 -0.459 -0.459) 0.795 13.087 ( -0.459 -0.459 -0.459) 0.795 13.202 ( 1.504 1.504 1.504) 2.605 13.265 ( -0.749 -0.749 -0.749) 1.297 13.310 ( -1.863 -1.863 -1.863) 3.227 13.310 ( -1.863 -1.863 -1.863) 3.227 14.536 ( 6.025 6.025 6.025) 10.436 14.998 ( -1.114 -1.114 -1.114) 1.929 15.139 ( -1.187 -1.187 -1.187) 2.055 15.139 ( -1.187 -1.187 -1.187) 2.055 15.564 ( 7.154 7.154 7.154) 12.391 15.873 ( 1.405 1.405 1.405) 2.434 15.873 ( 1.405 1.405 1.405) 2.434 16.090 ( -0.975 -0.975 -0.975) 1.689 16.340 ( 0.498 0.498 0.498) 0.862 16.340 ( 0.498 0.498 0.498) 0.862 16.428 ( -2.159 -2.159 -2.159) 3.740 16.428 ( -2.159 -2.159 -2.159) 3.740 16.650 ( 0.154 0.154 0.154) 0.267 16.813 ( 0.657 0.657 0.657) 1.138 16.813 ( 0.657 0.657 0.657) 1.138 17.097 ( -3.246 -3.246 -3.246) 5.623 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 8.129 12.740 11.390) 18.924 1.717 ( 5.316 13.799 15.656) 21.535 1.969 ( 2.326 -8.342 -8.844) 12.378 2.085 ( -3.881 -9.492 -12.172) 15.916 2.167 ( -8.818 -3.766 0.196) 9.590 2.255 ( -15.204 -0.286 -1.269) 15.259 2.280 ( -7.740 -7.392 -7.779) 13.231 2.367 ( -14.445 -6.934 -6.795) 17.404 2.860 ( 6.610 4.913 4.479) 9.375 2.934 ( 3.934 -1.782 -1.223) 4.488 2.997 ( 0.338 2.375 3.238) 4.030 3.042 ( 11.128 12.156 10.463) 19.521 3.086 ( 2.694 2.118 1.603) 3.784 3.209 ( 4.883 -2.221 3.492) 6.401 3.260 ( 4.726 5.981 1.666) 7.803 3.366 ( 7.794 -3.270 -2.286) 8.756 3.396 ( 2.993 6.958 3.335) 8.277 3.454 ( -0.550 2.050 4.339) 4.830 3.514 ( 7.310 4.133 -0.032) 8.397 3.546 ( -0.385 -4.413 2.377) 5.027 3.583 ( -2.248 1.048 -0.858) 2.624 3.630 ( 2.119 -2.304 -1.868) 3.645 3.709 ( 2.387 1.250 1.800) 3.240 3.795 ( -1.953 9.250 -7.763) 12.233 3.815 ( -2.673 -8.309 7.082) 11.240 3.982 ( 7.524 -8.511 -1.768) 11.497 3.999 ( 6.595 4.887 -5.002) 9.612 4.099 ( 8.080 -14.271 -7.322) 17.960 4.209 ( 0.044 5.646 -2.852) 6.325 4.262 ( 5.330 -4.247 3.016) 7.453 4.363 ( 0.520 -2.239 0.200) 2.308 4.436 ( -1.272 -4.131 -10.881) 11.708 4.508 ( -10.561 8.823 2.361) 13.963 4.608 ( -18.585 -4.711 6.672) 20.300 4.664 ( -14.526 -4.269 -1.927) 15.262 4.723 ( -17.526 -0.541 -6.042) 18.546 5.487 ( 6.642 3.072 1.936) 7.570 5.543 ( 9.000 -3.538 0.385) 9.678 5.649 ( -0.114 8.239 -2.396) 8.581 5.695 ( -2.091 -2.931 5.130) 6.267 5.825 ( 4.735 3.223 4.735) 7.432 5.854 ( 3.017 2.614 1.820) 4.387 5.952 ( -1.888 4.140 3.275) 5.606 6.096 ( 4.099 2.642 -0.461) 4.898 6.112 ( -1.886 -7.779 -3.893) 8.901 6.165 ( -0.454 1.147 -0.936) 1.548 6.245 ( -0.081 -2.997 -0.699) 3.079 6.295 ( -3.116 -2.253 -3.301) 5.068 8.111 ( 10.987 2.631 5.165) 12.422 8.211 ( 3.685 6.385 -2.100) 7.665 8.285 ( 5.649 -4.866 3.176) 8.104 8.432 ( 3.229 -4.978 -7.936) 9.909 8.559 ( -4.866 1.082 -0.285) 4.993 8.586 ( -3.839 0.978 2.829) 4.868 8.632 ( -4.364 -4.118 -2.614) 6.545 8.672 ( -5.263 -2.826 -3.826) 7.094 8.911 ( 10.328 5.367 5.367) 12.817 9.028 ( 9.963 -4.736 -1.547) 11.139 9.124 ( 10.867 5.977 5.212) 13.453 9.158 ( 7.999 7.532 -0.086) 10.988 9.183 ( 5.126 0.697 1.875) 5.502 9.327 ( 1.418 -5.777 4.237) 7.304 9.348 ( -0.718 2.594 -0.070) 2.693 9.462 ( -1.444 4.500 0.506) 4.753 9.503 ( -7.001 1.020 -0.501) 7.093 9.563 ( 4.205 -4.318 -5.479) 8.145 9.688 ( -0.422 0.711 4.566) 4.640 9.753 ( -5.216 -2.042 -3.600) 6.659 9.791 ( -4.511 -0.233 1.092) 4.647 9.828 ( 4.697 5.417 4.230) 8.325 9.924 ( -10.076 0.736 4.048) 10.884 10.015 ( -4.372 -7.304 -9.355) 12.649 10.154 ( -1.612 -0.610 -1.662) 2.394 10.210 ( 4.043 -5.460 -4.317) 8.049 10.379 ( -7.224 3.338 4.978) 9.387 10.416 ( -7.136 2.274 -0.279) 7.495 10.509 ( 0.709 1.536 -1.384) 2.186 10.543 ( -2.150 -1.878 1.076) 3.050 10.683 ( -2.108 -2.712 -1.072) 3.599 10.724 ( -5.587 -2.729 -4.209) 7.508 10.928 ( 8.126 6.525 5.574) 11.819 10.948 ( 5.037 4.443 6.065) 9.049 11.094 ( 4.076 -0.215 -2.332) 4.701 11.124 ( 3.936 -1.702 0.722) 4.349 11.136 ( 3.602 -0.436 -4.587) 5.848 11.169 ( 2.669 -4.528 -1.666) 5.514 11.234 ( -4.429 1.462 4.347) 6.376 11.308 ( -1.911 -1.433 1.974) 3.099 11.316 ( -1.480 2.194 -5.380) 5.996 11.368 ( -4.677 -3.365 -1.433) 5.937 11.445 ( -8.536 -0.480 -0.437) 8.560 11.494 ( -9.818 -3.261 -3.479) 10.915 12.310 ( 5.669 0.047 1.374) 5.833 12.325 ( 4.203 0.725 -0.711) 4.324 12.580 ( -6.674 0.263 0.292) 6.686 12.612 ( -7.037 -2.090 -2.021) 7.614 12.973 ( 3.791 1.283 3.117) 5.073 12.991 ( 2.611 2.671 0.903) 3.843 13.062 ( 1.261 0.591 -1.084) 1.765 13.082 ( 0.190 -1.493 -0.019) 1.505 13.233 ( 0.781 0.303 0.161) 0.853 13.243 ( 0.946 -0.021 -1.496) 1.771 13.262 ( -0.423 -2.040 1.655) 2.661 13.282 ( -1.968 0.050 -1.899) 2.735 14.718 ( 6.211 7.318 7.513) 12.189 14.900 ( 6.719 -5.862 -6.028) 10.763 15.116 ( -6.564 3.217 -1.836) 7.537 15.138 ( -6.360 -3.192 1.948) 7.378 15.744 ( 6.164 6.025 5.869) 10.428 15.851 ( 5.711 -2.102 -2.057) 6.424 15.963 ( -2.809 3.525 3.286) 5.578 16.042 ( -2.214 -2.678 -2.431) 4.241 16.320 ( 1.860 -0.709 0.005) 1.990 16.340 ( 0.572 -1.700 -2.169) 2.815 16.387 ( -1.371 1.602 0.340) 2.136 16.410 ( -2.814 -1.240 -0.183) 3.081 16.680 ( 3.220 2.609 1.684) 4.473 16.751 ( 5.153 -3.471 -2.283) 6.619 16.901 ( -5.552 3.619 3.531) 7.509 16.999 ( -5.388 -3.759 -3.983) 7.683 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 28.430 -0.000 -0.000) 28.430 0.774 ( 28.921 -0.000 -0.000) 28.921 1.435 ( 53.182 -0.000 -0.000) 53.182 2.340 ( -0.992 0.000 0.000) 0.992 2.490 ( -2.048 0.000 0.000) 2.048 2.531 ( -1.535 0.000 0.000) 1.535 2.582 ( 2.007 -0.000 -0.000) 2.007 2.626 ( -5.488 0.000 0.000) 5.488 2.844 ( 1.565 -0.000 -0.000) 1.565 2.850 ( -3.872 0.000 0.000) 3.872 2.862 ( -0.380 0.000 0.000) 0.380 2.917 ( -4.744 0.000 0.000) 4.744 3.067 ( -18.017 0.000 0.000) 18.017 3.077 ( 7.954 -0.000 -0.000) 7.954 3.124 ( 3.577 -0.000 -0.000) 3.577 3.219 ( 16.529 -0.000 -0.000) 16.529 3.243 ( -2.624 0.000 0.000) 2.624 3.299 ( -7.563 0.000 0.000) 7.563 3.410 ( -13.036 0.000 0.000) 13.036 3.620 ( -7.474 0.000 0.000) 7.474 3.674 ( -5.747 0.000 0.000) 5.747 3.747 ( 2.078 -0.000 -0.000) 2.078 3.856 ( -5.214 0.000 0.000) 5.214 3.880 ( -15.498 0.000 0.000) 15.498 3.893 ( -6.182 0.000 0.000) 6.182 3.961 ( -7.662 0.000 0.000) 7.662 4.102 ( -2.497 0.000 0.000) 2.497 4.105 ( 4.346 -0.000 -0.000) 4.346 4.114 ( -7.972 0.000 0.000) 7.972 4.391 ( 6.597 -0.000 -0.000) 6.597 4.511 ( 8.764 -0.000 -0.000) 8.764 4.610 ( 11.318 -0.000 -0.000) 11.318 4.674 ( 13.532 -0.000 -0.000) 13.532 4.995 ( -10.944 0.000 0.000) 10.944 5.078 ( -12.477 0.000 0.000) 12.477 5.142 ( -9.095 0.000 0.000) 9.095 5.157 ( -11.679 0.000 0.000) 11.679 5.395 ( -1.552 0.000 0.000) 1.552 5.474 ( 5.257 -0.000 -0.000) 5.257 5.530 ( 0.715 -0.000 -0.000) 0.715 5.645 ( 6.658 -0.000 -0.000) 6.658 5.662 ( 10.143 -0.000 -0.000) 10.143 5.711 ( 7.479 -0.000 -0.000) 7.479 5.735 ( 14.382 -0.000 -0.000) 14.382 5.846 ( 13.368 -0.000 -0.000) 13.368 6.480 ( -13.216 0.000 0.000) 13.216 6.566 ( -6.925 0.000 0.000) 6.925 6.586 ( -5.309 0.000 0.000) 5.309 7.859 ( -3.537 0.000 0.000) 3.537 7.867 ( -4.232 0.000 0.000) 4.232 8.498 ( -3.508 0.000 0.000) 3.508 8.536 ( -1.241 0.000 0.000) 1.241 8.669 ( -3.255 0.000 0.000) 3.255 8.709 ( -9.584 0.000 0.000) 9.584 8.788 ( -11.948 0.000 0.000) 11.948 8.810 ( -7.498 0.000 0.000) 7.498 8.842 ( -5.321 0.000 0.000) 5.321 8.935 ( -14.401 0.000 0.000) 14.401 8.969 ( 3.850 -0.000 -0.000) 3.850 9.078 ( 6.493 -0.000 -0.000) 6.493 9.095 ( -5.347 0.000 0.000) 5.347 9.222 ( -3.309 0.000 0.000) 3.309 9.251 ( 5.999 -0.000 -0.000) 5.999 9.387 ( -1.439 0.000 0.000) 1.439 9.388 ( 16.738 -0.000 -0.000) 16.738 9.538 ( -8.338 0.000 0.000) 8.338 9.604 ( 9.168 -0.000 -0.000) 9.168 9.688 ( -3.853 0.000 0.000) 3.853 9.753 ( -1.132 0.000 0.000) 1.132 9.921 ( 15.449 -0.000 -0.000) 15.449 9.938 ( 1.523 -0.000 -0.000) 1.523 10.012 ( 1.998 -0.000 -0.000) 1.998 10.103 ( 0.528 -0.000 -0.000) 0.528 10.173 ( 9.458 -0.000 -0.000) 9.458 10.313 ( 9.304 -0.000 -0.000) 9.304 10.433 ( 12.191 -0.000 -0.000) 12.191 10.434 ( 7.746 -0.000 -0.000) 7.746 10.732 ( -13.259 0.000 0.000) 13.259 10.845 ( -7.277 0.000 0.000) 7.277 10.909 ( -1.075 0.000 0.000) 1.075 10.959 ( -0.650 0.000 0.000) 0.650 11.079 ( -5.630 0.000 0.000) 5.630 11.093 ( -1.019 0.000 0.000) 1.019 11.106 ( -2.778 0.000 0.000) 2.778 11.141 ( -4.736 0.000 0.000) 4.736 11.150 ( 0.915 -0.000 -0.000) 0.915 11.220 ( 4.565 -0.000 -0.000) 4.565 11.226 ( 0.888 -0.000 -0.000) 0.888 11.246 ( 6.647 -0.000 -0.000) 6.647 11.286 ( 2.001 -0.000 -0.000) 2.001 11.722 ( -5.628 0.000 0.000) 5.628 12.063 ( -9.576 0.000 0.000) 9.576 12.189 ( -5.705 0.000 0.000) 5.705 12.235 ( -1.428 0.000 0.000) 1.428 12.680 ( 3.099 -0.000 -0.000) 3.099 12.713 ( 6.269 -0.000 -0.000) 6.269 12.746 ( 2.336 -0.000 -0.000) 2.336 12.805 ( 7.230 -0.000 -0.000) 7.230 13.056 ( -5.398 0.000 0.000) 5.398 13.156 ( 0.705 -0.000 -0.000) 0.705 13.161 ( 1.245 -0.000 -0.000) 1.245 13.316 ( -2.633 0.000 0.000) 2.633 13.319 ( -5.386 0.000 0.000) 5.386 13.401 ( 0.923 -0.000 -0.000) 0.923 14.378 ( 7.132 -0.000 -0.000) 7.132 15.059 ( -4.616 0.000 0.000) 4.616 15.074 ( -4.878 0.000 0.000) 4.878 15.275 ( 8.827 -0.000 -0.000) 8.827 15.286 ( 9.044 -0.000 -0.000) 9.044 15.881 ( 4.217 -0.000 -0.000) 4.217 15.896 ( 4.041 -0.000 -0.000) 4.041 16.083 ( -1.480 0.000 0.000) 1.480 16.260 ( -2.828 0.000 0.000) 2.828 16.313 ( 1.612 -0.000 -0.000) 1.612 16.455 ( -7.352 0.000 0.000) 7.352 16.574 ( -1.078 0.000 0.000) 1.078 16.653 ( -5.697 0.000 0.000) 5.697 16.766 ( 3.147 -0.000 -0.000) 3.147 16.839 ( 5.761 -0.000 -0.000) 5.761 17.156 ( -0.985 0.000 0.000) 0.985 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 2.034 2.034 -2.034) 3.523 1.936 ( -0.360 -1.014 -2.260) 2.503 1.936 ( 0.950 1.605 1.669) 2.503 1.977 ( -3.977 -3.977 3.977) 6.888 2.052 ( -1.210 -2.480 -3.873) 4.755 2.052 ( 1.331 2.602 3.751) 4.755 2.193 ( -6.486 -6.967 4.565) 10.557 2.193 ( -5.526 -5.045 7.447) 10.557 2.932 ( 3.185 3.185 -3.185) 5.517 2.979 ( 0.431 -0.487 -4.103) 4.154 2.979 ( 2.267 3.185 1.405) 4.154 3.045 ( -2.314 -2.314 2.314) 4.008 3.214 ( 5.981 5.981 -5.981) 10.360 3.351 ( -0.824 -1.964 -3.733) 4.298 3.351 ( 1.454 2.594 3.103) 4.298 3.352 ( -0.752 -0.752 0.752) 1.303 3.447 ( 0.805 0.231 -3.100) 3.211 3.447 ( 1.952 2.526 0.343) 3.211 3.533 ( -3.779 -4.358 1.463) 5.950 3.533 ( -2.621 -2.042 4.936) 5.950 3.632 ( 3.971 3.313 -6.604) 8.388 3.632 ( 5.288 5.946 -2.654) 8.388 3.692 ( 3.041 3.041 -3.041) 5.267 3.840 ( -5.559 -5.559 5.559) 9.629 3.980 ( 6.639 6.639 -6.639) 11.500 3.998 ( 3.103 0.522 -13.425) 13.788 3.998 ( 8.264 10.844 2.058) 13.788 4.094 ( 4.165 4.165 -4.165) 7.215 4.210 ( 4.488 2.505 -12.418) 13.440 4.210 ( 8.453 10.436 -0.522) 13.440 4.257 ( -4.199 -4.199 4.199) 7.273 4.425 ( -5.753 -7.072 0.479) 9.129 4.425 ( -3.116 -1.797 8.391) 9.129 4.540 ( -7.481 -8.284 4.268) 11.950 4.540 ( -5.874 -5.071 9.088) 11.950 4.565 ( -16.564 -16.564 16.564) 28.690 5.570 ( 4.758 4.758 -4.758) 8.241 5.607 ( 0.708 0.028 -3.428) 3.501 5.607 ( 2.068 2.748 0.652) 3.501 5.711 ( -4.040 -4.040 4.040) 6.997 5.894 ( 3.431 3.431 -3.431) 5.943 5.925 ( -1.046 -1.046 1.046) 1.813 5.968 ( -0.928 -1.657 -1.988) 2.749 5.968 ( 0.530 1.259 2.386) 2.749 6.163 ( 1.942 1.387 -4.162) 4.798 6.163 ( 3.052 3.607 -0.832) 4.798 6.246 ( -2.274 -2.817 0.104) 3.622 6.246 ( -1.189 -0.646 3.359) 3.622 8.224 ( 6.900 6.900 -6.900) 11.951 8.321 ( 2.465 1.346 -6.938) 7.485 8.321 ( 4.701 5.820 -0.228) 7.485 8.384 ( -2.277 -2.277 2.277) 3.945 8.498 ( 0.757 -0.369 -5.263) 5.330 8.498 ( 3.010 4.136 1.496) 5.330 8.613 ( -5.558 -6.160 3.150) 8.875 8.613 ( -4.354 -3.752 6.762) 8.875 9.025 ( 9.009 9.009 -9.009) 15.604 9.174 ( 0.923 -1.502 -10.622) 10.767 9.174 ( 5.772 8.197 3.927) 10.767 9.274 ( -0.264 -0.264 0.264) 0.458 9.313 ( 4.144 2.294 -11.545) 12.479 9.313 ( 7.845 9.695 -0.444) 12.479 9.354 ( -0.393 -2.334 -7.369) 7.740 9.354 ( 3.488 5.429 4.275) 7.740 9.458 ( 7.888 7.888 -7.888) 13.663 9.645 ( -8.935 -10.483 2.746) 14.045 9.645 ( -5.841 -4.293 12.030) 14.045 9.672 ( -3.868 -3.868 3.868) 6.700 9.811 ( -3.197 -3.197 3.197) 5.537 9.827 ( -0.361 -0.517 -0.266) 0.684 9.827 ( -0.047 0.109 0.674) 0.684 9.967 ( -12.285 -12.285 12.285) 21.278 10.208 ( 0.801 -0.588 -6.357) 6.434 10.208 ( 3.579 4.968 1.977) 6.434 10.226 ( 0.614 0.614 -0.614) 1.063 10.405 ( -7.721 -7.721 7.721) 13.372 10.539 ( 1.756 1.363 -3.330) 4.004 10.539 ( 2.543 2.937 -0.970) 4.004 10.647 ( -3.344 -3.735 1.783) 5.321 10.647 ( -2.564 -2.173 4.125) 5.321 11.076 ( 4.040 4.040 -4.040) 6.997 11.101 ( 2.649 2.078 -4.934) 5.973 11.101 ( 3.792 4.363 -1.507) 5.973 11.125 ( 2.516 2.516 -2.516) 4.357 11.162 ( -0.902 -1.642 -2.062) 2.786 11.162 ( 0.580 1.321 2.383) 2.786 11.227 ( 3.620 3.620 -3.620) 6.269 11.231 ( -2.956 -4.040 -1.378) 5.192 11.231 ( -0.789 0.294 5.124) 5.192 11.337 ( -2.400 -2.400 2.400) 4.157 11.394 ( -6.600 -7.071 4.714) 10.760 11.394 ( -5.657 -5.185 7.543) 10.760 12.356 ( 4.980 4.980 -4.980) 8.626 12.369 ( 3.396 3.396 -3.396) 5.882 12.532 ( -5.063 -5.201 4.510) 8.546 12.532 ( -4.786 -4.648 5.340) 8.546 13.021 ( 1.564 1.264 -2.766) 3.420 13.021 ( 2.165 2.466 -0.964) 3.420 13.072 ( -1.070 -1.388 -0.205) 1.764 13.072 ( -0.432 -0.114 1.707) 1.764 13.224 ( 2.111 2.111 -2.111) 3.656 13.252 ( 0.234 0.234 -0.234) 0.405 13.265 ( -0.994 -1.186 0.228) 1.564 13.265 ( -0.611 -0.419 1.378) 1.564 14.897 ( 2.051 0.761 -7.210) 7.534 14.897 ( 4.630 5.920 0.529) 7.534 14.960 ( 0.784 0.784 -0.784) 1.357 15.132 ( -8.232 -8.232 8.232) 14.259 15.857 ( 3.073 3.073 -3.073) 5.322 15.912 ( -0.354 -1.834 -5.567) 5.872 15.912 ( 2.606 4.087 3.314) 5.872 16.006 ( -3.380 -3.380 3.380) 5.855 16.324 ( 1.874 1.777 -2.263) 3.434 16.324 ( 2.069 2.166 -1.680) 3.434 16.389 ( -2.084 -2.210 1.577) 3.423 16.389 ( -1.830 -1.704 2.337) 3.423 16.720 ( 5.242 5.242 -5.242) 9.080 16.828 ( -2.208 -3.855 -4.379) 6.238 16.828 ( 1.086 2.732 5.501) 6.238 16.931 ( -5.394 -5.394 5.394) 9.343 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 26.043 -10.699 -0.000) 28.155 1.224 ( 24.794 -10.408 -0.000) 26.890 2.178 ( 44.699 -8.778 -0.000) 45.553 2.258 ( -3.005 9.498 0.000) 9.962 2.457 ( -1.908 7.413 0.000) 7.654 2.471 ( 0.183 -0.490 -0.000) 0.523 2.530 ( -1.328 -3.233 -0.000) 3.495 2.673 ( -3.923 -4.264 0.000) 5.794 2.677 ( -11.686 11.125 0.000) 16.134 2.812 ( -16.817 4.450 0.000) 17.396 2.822 ( -4.785 -0.471 0.000) 4.809 2.853 ( 0.147 -2.404 -0.000) 2.409 2.989 ( -1.513 -9.970 -0.000) 10.084 3.020 ( -5.200 -1.645 0.000) 5.454 3.159 ( -1.274 1.466 0.000) 1.942 3.208 ( 2.219 -1.946 -0.000) 2.952 3.272 ( -13.252 -1.615 0.000) 13.350 3.351 ( 13.630 2.010 -0.000) 13.777 3.444 ( 16.105 0.581 -0.000) 16.115 3.533 ( -10.096 1.549 0.000) 10.214 3.552 ( 0.311 0.826 0.000) 0.883 3.671 ( -12.443 -2.002 0.000) 12.603 3.729 ( -4.560 2.078 0.000) 5.011 3.798 ( -8.094 -1.459 0.000) 8.225 3.818 ( -10.339 -7.079 0.000) 12.531 3.846 ( -14.825 -8.472 0.000) 17.075 4.046 ( -0.786 4.297 0.000) 4.368 4.119 ( 4.799 4.010 -0.000) 6.254 4.170 ( 6.366 4.193 -0.000) 7.622 4.465 ( 10.459 0.125 -0.000) 10.460 4.592 ( -4.176 21.172 0.000) 21.580 4.647 ( 10.425 3.002 -0.000) 10.848 4.723 ( -0.977 12.421 0.000) 12.459 4.816 ( 5.996 -0.622 -0.000) 6.028 4.886 ( -10.231 -2.384 0.000) 10.505 5.122 ( -3.481 -9.360 -0.000) 9.986 5.210 ( -6.466 -14.189 -0.000) 15.593 5.347 ( -3.916 3.832 0.000) 5.479 5.469 ( -0.246 -0.171 0.000) 0.299 5.610 ( 5.531 -3.338 -0.000) 6.460 5.702 ( 7.792 2.507 -0.000) 8.185 5.792 ( 9.360 0.478 -0.000) 9.372 5.830 ( 4.350 -4.890 -0.000) 6.545 5.962 ( 10.071 -5.810 -0.000) 11.627 6.019 ( 10.381 -0.893 -0.000) 10.419 6.266 ( -17.198 0.939 0.000) 17.224 6.421 ( -9.293 5.052 0.000) 10.578 6.483 ( -6.555 3.163 0.000) 7.279 7.819 ( -3.773 -2.101 0.000) 4.319 7.906 ( -3.259 -11.603 -0.000) 12.052 8.418 ( -9.608 -1.609 0.000) 9.742 8.461 ( -11.916 10.031 0.000) 15.576 8.556 ( -2.071 -6.445 -0.000) 6.769 8.617 ( -12.271 -2.212 0.000) 12.469 8.630 ( -2.598 1.606 0.000) 3.055 8.694 ( -14.412 1.824 0.000) 14.527 8.753 ( 0.407 1.273 0.000) 1.337 8.803 ( -3.304 -2.390 0.000) 4.078 9.034 ( -0.621 3.483 0.000) 3.538 9.044 ( 2.879 -2.532 -0.000) 3.834 9.165 ( -6.941 -0.602 0.000) 6.967 9.241 ( -2.932 -9.669 -0.000) 10.104 9.344 ( 5.218 -3.400 -0.000) 6.228 9.392 ( -13.825 -1.387 0.000) 13.894 9.416 ( 5.348 -4.509 -0.000) 6.995 9.568 ( 10.189 3.541 -0.000) 10.786 9.574 ( 2.225 6.711 0.000) 7.071 9.683 ( 3.973 -1.237 -0.000) 4.161 9.890 ( 8.072 -3.896 -0.000) 8.963 9.945 ( -4.935 -6.689 0.000) 8.312 9.997 ( 2.420 7.118 0.000) 7.518 10.057 ( 5.529 1.956 -0.000) 5.865 10.160 ( 10.381 0.726 -0.000) 10.406 10.360 ( 8.997 -4.864 -0.000) 10.228 10.446 ( 5.032 1.647 -0.000) 5.294 10.526 ( 10.570 4.755 -0.000) 11.590 10.543 ( -8.328 1.259 0.000) 8.423 10.566 ( 9.260 2.220 -0.000) 9.522 10.753 ( -4.179 -1.570 0.000) 4.464 10.887 ( -5.456 2.588 0.000) 6.039 10.891 ( 1.208 4.730 0.000) 4.882 11.011 ( -5.243 2.643 0.000) 5.872 11.029 ( -2.558 -0.607 0.000) 2.629 11.062 ( -3.056 2.231 0.000) 3.784 11.117 ( -2.088 -3.479 0.000) 4.057 11.157 ( 3.061 3.542 -0.000) 4.681 11.233 ( 3.719 -0.657 -0.000) 3.777 11.260 ( 3.441 3.035 -0.000) 4.588 11.364 ( 1.734 -3.794 -0.000) 4.171 11.374 ( 7.072 -3.940 -0.000) 8.095 11.622 ( -6.158 2.665 0.000) 6.710 11.884 ( -7.027 7.714 0.000) 10.435 12.115 ( -6.646 -2.448 0.000) 7.082 12.256 ( -1.856 -3.794 0.000) 4.224 12.724 ( 3.850 0.293 -0.000) 3.861 12.759 ( 3.905 2.279 -0.000) 4.522 12.794 ( 1.742 -2.009 -0.000) 2.659 12.926 ( 8.671 -1.275 -0.000) 8.764 13.001 ( -4.808 -2.222 0.000) 5.297 13.152 ( 1.855 4.274 0.000) 4.659 13.179 ( 0.686 -1.963 -0.000) 2.080 13.231 ( -7.835 -0.214 0.000) 7.838 13.275 ( -1.934 0.709 0.000) 2.060 13.396 ( 0.196 2.055 0.000) 2.064 14.504 ( 9.066 -2.268 -0.000) 9.346 14.951 ( -4.592 3.982 0.000) 6.078 15.055 ( -6.700 -5.323 0.000) 8.558 15.343 ( 10.544 5.027 -0.000) 11.681 15.489 ( 10.672 -6.010 -0.000) 12.248 15.882 ( 2.174 6.659 0.000) 7.005 15.959 ( 5.043 -1.914 -0.000) 5.394 16.059 ( -3.213 -0.752 0.000) 3.300 16.227 ( -3.404 -1.638 0.000) 3.778 16.352 ( -7.766 0.028 0.000) 7.766 16.368 ( 1.987 -3.434 -0.000) 3.967 16.515 ( -2.972 3.347 0.000) 4.475 16.601 ( -6.473 -3.123 0.000) 7.187 16.783 ( 5.797 5.573 -0.000) 8.041 16.921 ( 5.920 -0.619 -0.000) 5.952 17.148 ( -0.914 0.112 0.000) 0.921 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 24.449 -0.000 10.822) 26.737 1.220 ( 26.539 -0.000 10.498) 28.540 2.181 ( 45.814 -0.000 9.320) 46.752 2.259 ( -2.756 -0.000 -10.397) 10.756 2.384 ( -3.535 -0.000 -4.280) 5.551 2.486 ( -1.965 -0.000 -2.291) 3.018 2.598 ( -2.744 0.000 -1.639) 3.197 2.667 ( -3.376 0.000 8.270) 8.932 2.682 ( -9.658 -0.000 -10.459) 14.236 2.769 ( -7.368 0.000 0.545) 7.388 2.858 ( -8.159 0.000 -1.096) 8.232 2.891 ( 0.051 0.000 2.899) 2.900 2.966 ( -3.409 0.000 10.000) 10.565 3.029 ( -6.143 0.000 -0.245) 6.148 3.129 ( -7.711 0.000 -3.264) 8.373 3.210 ( 9.030 -0.000 1.260) 9.117 3.238 ( -13.396 0.000 -0.983) 13.432 3.351 ( 12.847 -0.000 -1.723) 12.962 3.468 ( 14.650 -0.000 1.132) 14.693 3.507 ( -9.273 0.000 -3.692) 9.981 3.574 ( -2.242 0.000 2.028) 3.024 3.682 ( -9.675 0.000 3.847) 10.412 3.744 ( -7.813 0.000 -1.606) 7.976 3.758 ( -3.007 0.000 0.113) 3.009 3.838 ( -13.365 0.000 5.803) 14.570 3.864 ( -14.241 0.000 10.337) 17.597 4.023 ( 0.173 -0.000 -7.095) 7.097 4.087 ( 3.237 -0.000 -4.143) 5.258 4.277 ( 8.746 -0.000 8.364) 12.101 4.410 ( 0.427 -0.000 -12.690) 12.698 4.503 ( 8.453 -0.000 -13.471) 15.904 4.684 ( -6.531 -0.000 -15.035) 16.392 4.713 ( 12.212 -0.000 -9.926) 15.737 4.873 ( 7.518 -0.000 5.384) 9.247 4.948 ( -11.193 0.000 5.311) 12.389 5.092 ( -6.964 0.000 10.502) 12.601 5.134 ( -4.724 0.000 1.940) 5.107 5.364 ( -2.321 0.000 3.597) 4.281 5.492 ( -2.006 -0.000 -3.290) 3.853 5.596 ( 5.625 0.000 6.306) 8.450 5.754 ( 7.758 -0.000 -4.953) 9.204 5.760 ( 7.612 -0.000 2.750) 8.094 5.825 ( 7.506 -0.000 5.066) 9.056 5.961 ( 8.646 -0.000 5.109) 10.043 6.014 ( 10.228 -0.000 0.407) 10.236 6.262 ( -16.865 0.000 -1.679) 16.948 6.438 ( -9.739 0.000 -2.565) 10.071 6.473 ( -6.059 0.000 -4.673) 7.652 7.840 ( -0.879 0.000 2.694) 2.834 7.891 ( -6.929 0.000 11.437) 13.372 8.421 ( -3.480 -0.000 -9.415) 10.038 8.436 ( -9.056 0.000 4.385) 10.062 8.528 ( -13.897 0.000 -1.851) 14.019 8.634 ( -10.281 0.000 1.019) 10.332 8.696 ( -1.544 0.000 8.101) 8.247 8.715 ( -0.024 -0.000 -3.581) 3.581 8.721 ( -15.941 0.000 1.546) 16.016 8.825 ( -3.398 0.000 3.184) 4.657 8.980 ( 1.707 -0.000 -4.493) 4.806 9.006 ( -2.637 -0.000 -6.206) 6.743 9.193 ( 0.861 0.000 4.740) 4.818 9.245 ( 2.254 0.000 8.662) 8.951 9.349 ( 5.118 -0.000 4.707) 6.953 9.386 ( -0.265 0.000 1.663) 1.684 9.387 ( -14.964 0.000 1.103) 15.005 9.485 ( 6.590 -0.000 -11.470) 13.228 9.712 ( 12.293 -0.000 4.466) 13.079 9.727 ( -4.953 0.000 1.838) 5.283 9.790 ( 1.700 -0.000 1.568) 2.312 9.970 ( 2.785 0.000 5.827) 6.458 10.019 ( 7.532 -0.000 -5.562) 9.363 10.104 ( 1.840 -0.000 -1.313) 2.261 10.119 ( 9.817 -0.000 1.223) 9.892 10.372 ( 14.045 -0.000 4.062) 14.621 10.439 ( 6.740 -0.000 0.651) 6.771 10.521 ( -9.315 0.000 -6.303) 11.248 10.539 ( 10.243 -0.000 -2.390) 10.518 10.589 ( 3.868 -0.000 -0.237) 3.875 10.750 ( -6.738 0.000 0.863) 6.793 10.789 ( -5.065 -0.000 -10.944) 12.059 10.911 ( 1.290 -0.000 -1.999) 2.379 11.011 ( -1.355 0.000 -1.197) 1.808 11.054 ( 1.204 0.000 1.464) 1.895 11.061 ( -4.371 0.000 -0.396) 4.389 11.142 ( 1.735 -0.000 -4.194) 4.539 11.181 ( -7.085 0.000 8.168) 10.813 11.242 ( 2.582 -0.000 -5.504) 6.080 11.280 ( 4.773 -0.000 2.055) 5.197 11.328 ( 5.029 -0.000 1.509) 5.251 11.361 ( 5.277 -0.000 2.478) 5.830 11.626 ( -5.577 0.000 -2.052) 5.942 11.873 ( -7.762 -0.000 -8.146) 11.252 12.157 ( -7.823 0.000 6.256) 10.017 12.210 ( -0.256 -0.000 -1.017) 1.048 12.721 ( 3.542 -0.000 -0.464) 3.572 12.771 ( 4.169 -0.000 -1.510) 4.434 12.811 ( 2.148 0.000 4.568) 5.048 12.913 ( 8.763 -0.000 -0.598) 8.784 12.984 ( -5.328 0.000 0.174) 5.331 13.138 ( 1.010 -0.000 -2.669) 2.853 13.206 ( 2.049 0.000 2.126) 2.953 13.218 ( -6.835 0.000 -1.289) 6.956 13.290 ( -3.646 0.000 1.311) 3.875 13.391 ( 0.432 -0.000 -2.895) 2.927 14.508 ( 9.287 -0.000 2.707) 9.673 14.954 ( -4.928 -0.000 -5.014) 7.031 15.024 ( -5.348 0.000 3.006) 6.135 15.405 ( 9.680 -0.000 -0.940) 9.726 15.454 ( 10.086 -0.000 5.132) 11.316 15.876 ( 3.613 -0.000 -7.340) 8.181 15.949 ( 2.063 -0.000 1.496) 2.548 16.075 ( -1.324 0.000 1.797) 2.232 16.237 ( -3.732 0.000 2.757) 4.640 16.347 ( 1.674 -0.000 1.050) 1.976 16.353 ( -7.662 0.000 -0.014) 7.662 16.539 ( -1.465 -0.000 -1.989) 2.470 16.572 ( -6.572 0.000 1.018) 6.650 16.805 ( 4.559 -0.000 -3.050) 5.486 16.925 ( 6.592 -0.000 1.146) 6.691 17.135 ( -1.348 -0.000 -1.377) 1.927 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 19.678 -8.742 -0.000) 21.533 1.685 ( 20.359 -12.983 -0.000) 24.146 2.031 ( -2.985 15.555 0.000) 15.839 2.240 ( -13.846 21.106 0.000) 25.242 2.379 ( -3.294 2.279 0.000) 4.006 2.388 ( 0.031 1.154 0.000) 1.154 2.573 ( -2.245 -7.105 -0.000) 7.451 2.623 ( -6.740 -2.123 0.000) 7.067 2.644 ( -4.465 -2.796 0.000) 5.268 2.819 ( -1.191 -4.346 -0.000) 4.507 2.864 ( -1.775 1.748 0.000) 2.492 2.881 ( 16.089 -6.448 -0.000) 17.333 2.986 ( -5.446 -4.550 0.000) 7.097 3.063 ( -4.815 -0.540 0.000) 4.845 3.136 ( -4.187 1.662 0.000) 4.505 3.137 ( 10.451 -6.622 -0.000) 12.372 3.351 ( 2.880 -12.970 -0.000) 13.285 3.415 ( -9.253 -2.097 0.000) 9.487 3.489 ( 9.198 -0.286 -0.000) 9.202 3.548 ( 4.548 0.111 -0.000) 4.549 3.621 ( -3.917 4.354 0.000) 5.857 3.627 ( -0.979 -3.556 -0.000) 3.688 3.669 ( 8.857 -0.249 -0.000) 8.860 3.731 ( -5.462 -2.275 0.000) 5.917 3.781 ( -15.560 -12.942 0.000) 20.239 3.782 ( -10.958 -6.253 0.000) 12.616 3.921 ( -12.042 22.583 0.000) 25.593 3.963 ( -0.109 8.785 0.000) 8.786 4.082 ( 5.853 9.222 -0.000) 10.923 4.374 ( 8.270 7.265 -0.000) 11.008 4.610 ( 2.922 11.372 0.000) 11.742 4.652 ( 10.060 3.815 -0.000) 10.759 4.712 ( 11.044 -0.966 -0.000) 11.087 4.811 ( -3.645 1.096 0.000) 3.806 4.883 ( -1.892 -7.020 -0.000) 7.270 5.170 ( -8.284 7.162 0.000) 10.951 5.230 ( 2.998 -5.557 -0.000) 6.314 5.269 ( -2.805 -1.895 0.000) 3.385 5.584 ( 0.452 -14.866 -0.000) 14.873 5.712 ( 4.947 -1.380 -0.000) 5.136 5.728 ( -4.030 2.669 0.000) 4.834 5.903 ( 10.019 0.865 -0.000) 10.057 5.933 ( -0.928 -5.784 -0.000) 5.858 6.055 ( -12.654 -1.633 0.000) 12.759 6.111 ( 4.905 2.163 -0.000) 5.361 6.124 ( 3.703 -3.448 -0.000) 5.059 6.224 ( -6.777 5.803 0.000) 8.922 6.363 ( -2.904 3.632 0.000) 4.650 7.840 ( -2.291 -6.940 -0.000) 7.308 8.012 ( -4.715 -7.495 0.000) 8.855 8.230 ( -6.552 1.541 0.000) 6.731 8.322 ( -7.201 -1.622 0.000) 7.382 8.498 ( -14.721 -4.392 0.000) 15.362 8.522 ( -10.605 -7.576 0.000) 13.033 8.591 ( -2.807 -0.695 0.000) 2.891 8.664 ( 2.089 -6.492 -0.000) 6.820 8.778 ( 2.964 -1.243 -0.000) 3.214 8.810 ( -3.395 -2.179 0.000) 4.034 8.981 ( -4.213 -2.325 0.000) 4.812 9.043 ( -10.064 -1.120 0.000) 10.126 9.074 ( -1.769 2.258 0.000) 2.869 9.271 ( -0.763 -0.049 0.000) 0.764 9.322 ( -3.954 -11.486 -0.000) 12.147 9.401 ( -5.051 3.451 0.000) 6.117 9.458 ( 3.382 -2.829 -0.000) 4.410 9.584 ( -3.970 -1.688 0.000) 4.314 9.743 ( 4.485 -12.986 -0.000) 13.739 9.760 ( 7.520 4.987 -0.000) 9.024 9.878 ( 4.000 3.719 -0.000) 5.462 9.949 ( 4.615 6.449 -0.000) 7.930 10.040 ( 5.819 3.323 -0.000) 6.701 10.142 ( 5.566 -4.894 -0.000) 7.412 10.174 ( -2.551 4.626 0.000) 5.283 10.266 ( 0.164 13.092 0.000) 13.093 10.531 ( 0.152 -5.602 -0.000) 5.604 10.552 ( 5.344 7.335 -0.000) 9.076 10.582 ( 4.559 -1.703 -0.000) 4.867 10.637 ( 4.679 0.604 -0.000) 4.717 10.767 ( -1.810 5.428 0.000) 5.722 10.799 ( -2.679 2.071 0.000) 3.386 10.871 ( 7.922 -4.401 -0.000) 9.063 10.930 ( -2.912 7.176 0.000) 7.744 10.962 ( 2.438 2.786 -0.000) 3.702 11.069 ( 2.696 -0.015 -0.000) 2.696 11.139 ( -1.654 -2.941 0.000) 3.374 11.162 ( 3.945 2.852 -0.000) 4.868 11.222 ( -1.242 4.360 0.000) 4.533 11.310 ( 3.386 -3.355 -0.000) 4.766 11.410 ( 1.815 0.376 -0.000) 1.853 11.446 ( -2.050 2.205 0.000) 3.011 11.567 ( 3.037 -2.163 -0.000) 3.729 11.711 ( -4.282 6.936 0.000) 8.152 12.096 ( -5.399 -6.657 0.000) 8.571 12.256 ( -2.443 -0.431 0.000) 2.481 12.767 ( 3.628 0.949 -0.000) 3.750 12.767 ( 2.423 2.613 -0.000) 3.563 12.841 ( 0.717 -2.878 -0.000) 2.966 12.985 ( -3.536 -2.786 0.000) 4.502 13.030 ( 5.966 2.148 -0.000) 6.341 13.111 ( 2.348 4.593 -0.000) 5.159 13.133 ( -7.671 -1.862 0.000) 7.894 13.220 ( 0.060 -2.943 -0.000) 2.944 13.265 ( 1.551 0.245 -0.000) 1.570 13.355 ( -0.471 3.307 0.000) 3.340 14.660 ( 8.245 -3.745 -0.000) 9.056 14.828 ( -4.361 6.031 0.000) 7.442 15.033 ( -7.782 -5.915 0.000) 9.775 15.421 ( 11.030 5.259 -0.000) 12.219 15.686 ( 8.275 -4.090 -0.000) 9.231 15.798 ( -1.405 7.022 0.000) 7.161 16.021 ( -3.595 -0.690 0.000) 3.661 16.045 ( 4.226 -1.104 -0.000) 4.367 16.222 ( -2.780 -4.042 0.000) 4.906 16.265 ( -6.482 -1.730 0.000) 6.709 16.435 ( -3.221 2.230 0.000) 3.917 16.436 ( 1.895 -2.750 -0.000) 3.340 16.554 ( -6.460 -2.983 0.000) 7.115 16.789 ( 7.464 6.582 -0.000) 9.952 17.006 ( 5.196 -1.035 -0.000) 5.298 17.113 ( -0.968 3.529 0.000) 3.659 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 23.339 -6.019 5.165) 24.650 1.604 ( 23.435 -5.918 7.377) 25.271 2.199 ( -2.717 6.665 -5.290) 8.932 2.274 ( -2.877 5.386 -10.666) 12.290 2.420 ( -10.119 5.102 -11.438) 16.102 2.446 ( -1.024 3.448 -3.081) 4.736 2.510 ( -9.838 12.988 -2.805) 16.534 2.552 ( -6.389 2.523 0.663) 6.901 2.637 ( -5.797 -3.848 2.356) 7.346 2.785 ( 12.600 -5.647 2.942) 14.118 2.832 ( 6.697 -4.397 4.482) 9.179 2.896 ( -1.821 1.004 4.138) 4.631 2.988 ( -2.625 -4.481 4.924) 7.156 3.054 ( 1.792 -8.215 2.845) 8.876 3.080 ( 2.604 -11.292 9.440) 14.946 3.133 ( -9.945 -4.362 3.595) 11.439 3.293 ( 1.329 0.256 1.821) 2.269 3.389 ( -5.567 -1.767 -0.180) 5.844 3.493 ( 5.315 1.456 -1.218) 5.644 3.558 ( -1.891 0.668 3.449) 3.990 3.587 ( 1.915 -0.854 -1.097) 2.366 3.629 ( -4.401 -2.784 3.729) 6.405 3.643 ( -7.078 -4.201 -0.271) 8.236 3.693 ( -3.473 -4.535 5.834) 8.164 3.739 ( -2.934 -2.317 4.264) 5.670 3.751 ( 0.161 4.277 -2.598) 5.007 3.989 ( 1.202 6.048 -8.369) 10.395 4.142 ( 3.792 2.973 -4.434) 6.549 4.295 ( -1.630 15.362 8.831) 17.794 4.378 ( -10.463 -7.744 -24.672) 27.895 4.538 ( -1.497 12.305 -0.607) 12.410 4.596 ( 8.360 6.806 -6.081) 12.377 4.725 ( 10.529 0.290 -5.177) 11.737 4.836 ( 5.218 3.513 -2.624) 6.815 4.976 ( 6.399 9.158 2.920) 11.547 5.102 ( -2.691 -4.442 -1.207) 5.332 5.174 ( -3.929 -16.044 3.862) 16.963 5.344 ( -2.742 1.922 10.918) 11.420 5.455 ( -3.270 -5.810 -0.699) 6.703 5.671 ( 1.973 -0.977 1.520) 2.675 5.807 ( 4.881 2.206 3.270) 6.276 5.871 ( -0.619 -4.321 1.750) 4.703 5.927 ( 7.096 -0.226 1.761) 7.314 5.980 ( -10.023 -4.771 -0.478) 11.111 6.086 ( 0.235 3.909 -3.119) 5.006 6.170 ( 7.901 -2.018 1.819) 8.356 6.272 ( -10.615 3.821 -2.101) 11.476 6.387 ( -4.357 1.667 -2.214) 5.164 7.823 ( -4.496 -3.372 7.160) 9.102 7.914 ( -0.603 -9.610 4.812) 10.765 8.290 ( -14.188 3.982 1.479) 14.810 8.325 ( -9.000 -2.052 4.660) 10.341 8.381 ( -9.088 -5.465 -3.926) 11.307 8.486 ( -15.076 -2.887 3.715) 15.794 8.595 ( -2.883 -2.802 1.815) 4.411 8.665 ( -2.582 0.118 7.850) 8.265 8.736 ( 0.203 -2.095 -0.817) 2.258 8.808 ( -1.862 -2.595 3.006) 4.386 8.926 ( -6.619 1.004 -4.709) 8.185 9.050 ( -4.923 -7.153 -1.682) 8.845 9.157 ( -1.731 2.736 5.750) 6.598 9.202 ( -7.113 1.280 1.223) 7.330 9.249 ( 0.753 0.913 0.691) 1.371 9.438 ( -1.121 -4.252 0.253) 4.404 9.460 ( 2.604 -1.926 2.737) 4.241 9.525 ( 2.457 -0.633 -4.318) 5.008 9.643 ( 0.231 -2.650 4.760) 5.453 9.832 ( -1.604 -4.635 -0.011) 4.905 9.865 ( 4.810 1.286 2.358) 5.509 10.020 ( 5.884 1.782 -0.913) 6.215 10.075 ( 8.887 6.977 2.111) 11.494 10.116 ( 6.204 1.682 -3.299) 7.226 10.239 ( -3.628 0.873 0.853) 3.827 10.360 ( -2.331 1.437 -4.074) 4.909 10.453 ( 6.194 2.638 -2.768) 7.279 10.566 ( 3.978 0.597 -1.335) 4.238 10.589 ( -0.403 4.087 -7.302) 8.377 10.654 ( 8.076 2.364 -0.732) 8.447 10.737 ( 3.051 -1.310 -1.785) 3.770 10.775 ( 2.626 -3.348 -1.179) 4.415 10.892 ( -1.074 3.019 -1.781) 3.666 11.015 ( 3.403 4.371 0.860) 5.607 11.038 ( -0.451 0.192 1.583) 1.657 11.047 ( 0.628 -0.572 1.547) 1.765 11.107 ( -0.908 0.416 1.316) 1.652 11.176 ( 1.820 -1.275 -3.716) 4.330 11.277 ( 3.023 3.866 -0.757) 4.965 11.309 ( 3.368 1.580 -0.898) 3.827 11.377 ( 1.905 0.174 -1.019) 2.167 11.435 ( 1.195 -0.893 -2.046) 2.532 11.564 ( 0.475 1.450 0.540) 1.618 11.746 ( -4.449 4.869 -6.651) 9.367 12.068 ( -7.951 -3.526 5.975) 10.553 12.236 ( -0.994 -2.957 0.398) 3.145 12.756 ( 3.795 1.710 -2.086) 4.656 12.789 ( 2.479 3.212 -2.271) 4.650 12.848 ( 1.576 -1.582 4.325) 4.867 12.945 ( -3.742 -2.967 0.352) 4.788 13.035 ( 7.763 -0.568 -0.810) 7.826 13.121 ( -7.934 -0.702 0.260) 7.969 13.151 ( 0.987 1.084 -2.263) 2.697 13.216 ( 0.670 1.166 2.452) 2.797 13.264 ( 0.117 -0.936 0.551) 1.092 13.377 ( -0.486 2.144 -2.540) 3.359 14.642 ( 8.678 -1.980 2.743) 9.314 14.887 ( -4.564 1.045 -1.359) 4.875 14.960 ( -6.261 -1.900 0.196) 6.546 15.477 ( 9.679 5.346 -1.797) 11.203 15.641 ( 9.448 -5.062 2.548) 11.017 15.889 ( 0.421 3.902 -2.357) 4.578 15.950 ( -0.778 -0.373 -2.795) 2.925 16.073 ( 1.495 -0.124 2.353) 2.791 16.196 ( -4.014 -1.943 2.542) 5.133 16.255 ( -7.182 -0.528 0.670) 7.232 16.392 ( 1.293 -3.221 0.161) 3.475 16.470 ( -4.024 1.742 1.396) 4.602 16.524 ( -5.390 -1.973 0.288) 5.747 16.862 ( 7.308 3.392 -2.350) 8.393 16.988 ( 5.049 2.363 -1.238) 5.711 17.126 ( 0.093 0.325 -1.987) 2.015 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 19.452 -0.000 8.987) 21.428 1.712 ( 21.422 -0.000 13.685) 25.420 2.021 ( -2.957 -0.000 -16.397) 16.662 2.210 ( -13.598 -0.000 -18.839) 23.234 2.334 ( -1.349 0.000 1.211) 1.812 2.419 ( -1.906 -0.000 -2.868) 3.444 2.615 ( -4.477 0.000 1.506) 4.723 2.652 ( -9.896 0.000 1.954) 10.087 2.685 ( -5.498 0.000 2.476) 6.029 2.762 ( 4.956 -0.000 1.819) 5.279 2.838 ( 10.889 -0.000 5.341) 12.129 2.929 ( 1.562 -0.000 1.000) 1.854 3.001 ( -3.935 0.000 4.101) 5.683 3.016 ( -6.151 0.000 0.574) 6.178 3.056 ( -4.291 0.000 4.127) 5.954 3.252 ( 14.748 0.000 17.343) 22.766 3.319 ( 3.289 -0.000 0.181) 3.294 3.360 ( 1.039 -0.000 -0.528) 1.165 3.500 ( 7.484 -0.000 0.373) 7.493 3.569 ( -5.722 0.000 0.024) 5.722 3.595 ( -6.629 0.000 -1.131) 6.725 3.640 ( -7.557 0.000 5.575) 9.391 3.709 ( -1.639 -0.000 -3.925) 4.254 3.710 ( 7.681 -0.000 2.725) 8.150 3.763 ( -10.906 0.000 7.035) 12.978 3.818 ( -11.284 0.000 10.243) 15.240 3.911 ( -1.249 -0.000 -8.459) 8.551 3.978 ( -12.513 -0.000 -23.071) 26.246 4.072 ( 5.959 -0.000 -7.339) 9.454 4.428 ( 6.375 -0.000 -11.710) 13.332 4.484 ( 8.856 -0.000 3.247) 9.433 4.631 ( 11.029 -0.000 -7.762) 13.487 4.747 ( 10.780 -0.000 -6.419) 12.546 4.881 ( -11.129 0.000 4.760) 12.105 4.993 ( 2.015 0.000 7.696) 7.956 5.003 ( -5.224 -0.000 -8.637) 10.094 5.204 ( 1.340 0.000 7.413) 7.533 5.340 ( -3.048 -0.000 -4.860) 5.736 5.550 ( 0.998 0.000 14.026) 14.062 5.709 ( -1.664 0.000 2.975) 3.409 5.787 ( 2.929 -0.000 -3.643) 4.675 5.913 ( 8.764 -0.000 2.819) 9.207 5.950 ( 2.340 0.000 3.303) 4.048 5.974 ( -12.062 0.000 3.160) 12.469 6.103 ( 4.113 -0.000 -1.046) 4.244 6.130 ( 0.880 -0.000 -0.889) 1.250 6.266 ( -8.889 0.000 -3.014) 9.386 6.350 ( -1.255 -0.000 -4.121) 4.308 7.908 ( -9.965 0.000 6.678) 11.996 7.919 ( 2.970 0.000 6.744) 7.369 8.298 ( -1.869 0.000 -1.581) 2.448 8.318 ( -13.282 0.000 -1.337) 13.349 8.415 ( -7.519 0.000 9.626) 12.215 8.541 ( -12.165 0.000 6.883) 13.977 8.594 ( -5.389 0.000 1.643) 5.634 8.727 ( 0.365 0.000 2.299) 2.328 8.795 ( -2.328 0.000 -1.509) 2.775 8.817 ( -3.393 0.000 9.373) 9.968 8.910 ( 0.367 -0.000 -0.434) 0.569 8.954 ( -2.529 0.000 3.350) 4.197 9.164 ( -10.952 0.000 -3.655) 11.546 9.283 ( 0.514 0.000 8.076) 8.092 9.335 ( -0.928 -0.000 -6.154) 6.224 9.387 ( -4.949 0.000 6.602) 8.251 9.481 ( 4.213 -0.000 -1.401) 4.439 9.499 ( 2.869 0.000 6.962) 7.530 9.714 ( -2.556 0.000 6.986) 7.439 9.769 ( 0.790 -0.000 -1.766) 1.935 9.899 ( 9.865 -0.000 -1.801) 10.028 10.040 ( 8.295 -0.000 -7.161) 10.959 10.070 ( 1.827 0.000 3.692) 4.119 10.157 ( -9.731 -0.000 -10.098) 14.024 10.159 ( 10.111 -0.000 -3.149) 10.590 10.246 ( -0.713 -0.000 -8.510) 8.540 10.500 ( 1.307 0.000 2.406) 2.738 10.537 ( 2.928 -0.000 -4.329) 5.227 10.601 ( 5.730 -0.000 4.699) 7.411 10.647 ( 9.430 -0.000 -0.998) 9.483 10.693 ( -3.885 0.000 -0.682) 3.944 10.756 ( 3.591 -0.000 -0.427) 3.616 10.859 ( 2.191 -0.000 -4.616) 5.109 10.988 ( -3.531 0.000 -1.559) 3.860 11.058 ( -1.685 -0.000 -9.636) 9.782 11.066 ( 5.763 -0.000 -0.524) 5.787 11.099 ( 3.924 -0.000 1.081) 4.070 11.184 ( -6.862 0.000 6.785) 9.650 11.189 ( 3.254 -0.000 -6.617) 7.374 11.366 ( 4.081 -0.000 1.976) 4.534 11.393 ( -1.232 -0.000 -2.621) 2.896 11.399 ( 2.299 -0.000 0.599) 2.376 11.596 ( 3.212 -0.000 1.790) 3.677 11.686 ( -5.280 -0.000 -6.582) 8.438 12.128 ( -8.231 0.000 5.490) 9.894 12.219 ( 1.089 0.000 1.438) 1.804 12.754 ( 2.906 -0.000 -1.099) 3.107 12.787 ( 2.488 -0.000 -2.673) 3.652 12.879 ( -1.334 0.000 1.332) 1.886 12.949 ( -1.749 0.000 4.237) 4.584 13.004 ( 7.830 -0.000 -2.381) 8.184 13.118 ( 1.399 -0.000 -2.907) 3.226 13.126 ( -6.629 0.000 1.895) 6.894 13.257 ( -3.300 0.000 0.623) 3.358 13.262 ( 2.445 -0.000 1.151) 2.702 13.345 ( 0.470 -0.000 -3.856) 3.884 14.675 ( 8.578 -0.000 4.159) 9.533 14.813 ( -4.588 -0.000 -6.659) 8.086 15.014 ( -5.708 0.000 6.357) 8.544 15.467 ( 7.363 -0.000 -7.277) 10.352 15.652 ( 8.647 -0.000 5.115) 10.047 15.807 ( -0.068 -0.000 -6.554) 6.554 15.987 ( -0.179 0.000 2.601) 2.607 16.082 ( 0.461 -0.000 -0.818) 0.939 16.233 ( -3.748 0.000 4.321) 5.720 16.265 ( -6.403 0.000 1.155) 6.507 16.380 ( 1.263 0.000 1.615) 2.050 16.491 ( -1.807 -0.000 -2.023) 2.713 16.529 ( -4.882 0.000 4.359) 6.545 16.804 ( 5.558 -0.000 -6.677) 8.688 17.031 ( 6.250 -0.000 1.424) 6.410 17.082 ( -1.481 -0.000 -3.680) 3.967 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 4.943 8.241 1.740) 9.766 1.907 ( 9.363 3.565 4.108) 10.828 2.054 ( 4.707 3.733 -3.028) 6.728 2.104 ( 2.842 8.222 1.491) 8.826 2.258 ( -1.896 0.072 -9.113) 9.309 2.360 ( 2.382 -1.043 -7.603) 8.036 2.446 ( 0.421 -3.379 -7.079) 7.856 2.466 ( -3.432 -0.663 -11.983) 12.482 2.643 ( -6.590 -6.615 8.061) 12.335 2.814 ( -1.410 -1.864 3.116) 3.895 2.872 ( -3.943 -4.415 0.768) 5.969 2.925 ( -3.421 -3.750 2.662) 5.732 3.025 ( -2.204 -6.859 10.925) 13.087 3.053 ( -5.520 -1.571 7.200) 9.207 3.075 ( -9.164 -3.377 6.717) 11.854 3.304 ( -4.599 -2.907 4.414) 7.006 3.374 ( 3.583 -7.296 0.128) 8.130 3.402 ( -4.154 -2.357 -0.001) 4.776 3.531 ( -0.676 2.791 2.387) 3.734 3.577 ( -0.666 -5.977 6.793) 9.072 3.603 ( -3.340 -0.949 0.141) 3.475 3.622 ( -7.210 -7.418 2.746) 10.703 3.653 ( 2.533 1.923 -0.266) 3.192 3.664 ( -4.765 3.223 0.539) 5.778 3.737 ( 0.769 12.717 -1.122) 12.790 3.764 ( 13.455 0.119 -2.036) 13.608 3.926 ( 10.890 1.568 2.173) 11.215 3.976 ( 2.365 8.891 0.917) 9.246 4.130 ( 4.465 4.336 -2.877) 6.857 4.344 ( -11.186 -8.923 -25.584) 29.313 4.506 ( 8.120 6.020 -0.611) 10.127 4.669 ( 5.532 5.816 -2.287) 8.346 4.775 ( 3.510 5.816 -4.470) 8.132 4.882 ( 5.661 8.183 -5.025) 11.147 4.921 ( 10.038 2.523 0.473) 10.361 5.118 ( -2.147 -0.326 -7.800) 8.097 5.207 ( -4.497 0.811 14.011) 14.738 5.368 ( 1.086 -7.169 8.671) 11.303 5.526 ( -12.667 -2.747 -3.503) 13.427 5.615 ( -4.556 -10.775 3.104) 12.104 5.815 ( -0.258 -1.947 6.403) 6.698 5.883 ( -4.565 -3.254 -0.585) 5.636 5.979 ( -0.774 -0.017 3.554) 3.637 5.997 ( 3.569 4.723 -2.987) 6.630 6.085 ( -4.494 -3.539 -0.811) 5.777 6.109 ( 3.210 1.269 -5.497) 6.491 6.257 ( 2.767 2.394 3.729) 5.224 6.336 ( -0.080 0.174 -1.920) 1.930 7.835 ( -5.401 -6.849 5.436) 10.277 8.000 ( -5.029 -0.937 7.973) 9.473 8.144 ( -5.833 -9.963 -0.617) 11.561 8.279 ( -3.820 -4.637 4.738) 7.651 8.335 ( -10.210 -6.849 1.873) 12.436 8.396 ( -8.176 -8.981 1.651) 12.257 8.604 ( -1.993 -0.400 6.698) 7.000 8.696 ( 1.069 -6.363 1.047) 6.537 8.737 ( -5.493 -1.883 -2.520) 6.330 8.821 ( -4.310 -3.552 4.450) 7.141 8.847 ( -5.293 -3.825 -0.216) 6.534 8.986 ( -6.744 -4.658 6.873) 10.696 9.129 ( 2.345 1.375 3.606) 4.516 9.234 ( -1.634 -3.544 -4.843) 6.220 9.237 ( -1.140 -1.822 -5.625) 6.022 9.405 ( 2.208 1.420 6.260) 6.788 9.507 ( -1.085 3.473 -4.521) 5.803 9.559 ( -0.031 -2.223 6.700) 7.059 9.671 ( -7.657 -6.848 -0.137) 10.273 9.830 ( -1.336 3.945 4.830) 6.378 9.958 ( 2.365 -5.776 -2.085) 6.580 10.001 ( 1.844 0.671 -1.292) 2.349 10.106 ( 5.944 7.891 -1.696) 10.024 10.137 ( 0.889 2.442 0.875) 2.742 10.194 ( 5.879 1.791 -5.116) 7.996 10.332 ( 4.275 5.507 -0.037) 6.972 10.490 ( 0.441 3.895 -2.136) 4.464 10.539 ( -1.035 1.001 -3.482) 3.768 10.571 ( 4.870 1.874 -7.115) 8.824 10.721 ( 5.045 2.189 -2.081) 5.880 10.731 ( 3.396 5.397 0.631) 6.408 10.816 ( -1.192 2.105 -2.176) 3.254 10.913 ( 1.889 3.545 4.052) 5.706 10.961 ( 0.612 -2.199 2.567) 3.435 11.044 ( 1.821 -0.371 -2.912) 3.454 11.095 ( -0.019 -1.836 -0.697) 1.964 11.132 ( 5.365 2.033 2.309) 6.184 11.186 ( -0.864 9.661 -2.474) 10.010 11.231 ( 6.551 1.244 -1.106) 6.759 11.345 ( 1.314 1.055 -1.799) 2.465 11.379 ( 1.374 0.483 -7.237) 7.382 11.411 ( -1.126 0.702 0.138) 1.334 11.610 ( 3.684 1.275 -1.447) 4.159 11.652 ( 0.159 2.628 -2.378) 3.548 12.048 ( -6.845 -7.599 4.454) 11.155 12.241 ( -1.646 -0.862 1.838) 2.613 12.774 ( 2.072 3.271 -2.685) 4.712 12.779 ( 3.524 2.123 -3.536) 5.425 12.887 ( 0.291 -1.700 3.787) 4.162 12.936 ( -3.699 -1.633 0.084) 4.044 13.057 ( -4.880 -4.833 1.828) 7.107 13.098 ( 3.023 3.884 0.676) 4.968 13.135 ( 1.910 1.836 -1.339) 2.969 13.223 ( -0.451 -1.555 0.556) 1.711 13.293 ( 1.600 1.478 0.521) 2.239 13.339 ( 0.755 1.094 -2.345) 2.696 14.774 ( 3.375 -1.186 2.146) 4.171 14.792 ( -1.280 3.259 2.695) 4.419 14.926 ( -5.356 -4.957 -2.367) 7.672 15.519 ( 7.406 6.311 -4.328) 10.649 15.788 ( -0.007 5.152 1.916) 5.497 15.811 ( 4.967 0.165 3.395) 6.018 15.937 ( -3.068 -2.208 -4.903) 6.191 16.100 ( 1.737 1.085 0.821) 2.206 16.193 ( -3.484 -3.987 1.178) 5.424 16.197 ( -3.914 -3.655 1.327) 5.517 16.414 ( -1.653 0.896 2.646) 3.246 16.450 ( 0.597 -2.790 -0.509) 2.898 16.481 ( -5.221 -3.862 1.090) 6.586 16.895 ( 7.202 6.904 0.541) 9.991 17.007 ( 1.993 1.427 -7.105) 7.516 17.119 ( 1.806 2.535 0.174) 3.118 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 26.582 -0.000 -0.000) 26.582 1.506 ( 26.308 -0.000 -0.000) 26.308 2.288 ( -2.676 0.000 0.000) 2.676 2.449 ( -2.810 0.000 0.000) 2.810 2.471 ( -1.917 0.000 0.000) 1.917 2.509 ( -4.027 0.000 0.000) 4.027 2.561 ( -6.299 0.000 0.000) 6.299 2.588 ( -16.877 0.000 0.000) 16.877 2.622 ( -11.331 0.000 0.000) 11.331 2.764 ( 45.448 -0.000 -0.000) 45.448 2.772 ( -2.166 0.000 0.000) 2.166 2.832 ( -1.931 0.000 0.000) 1.931 2.872 ( -0.339 0.000 0.000) 0.339 2.944 ( -5.435 0.000 0.000) 5.435 3.030 ( -11.438 0.000 0.000) 11.438 3.055 ( -12.073 0.000 0.000) 12.073 3.298 ( 0.377 -0.000 -0.000) 0.377 3.390 ( -12.015 0.000 0.000) 12.015 3.516 ( 1.193 -0.000 -0.000) 1.193 3.521 ( -1.177 0.000 0.000) 1.177 3.536 ( -14.924 0.000 0.000) 14.924 3.585 ( -2.485 0.000 0.000) 2.485 3.622 ( -4.692 0.000 0.000) 4.692 3.651 ( -0.272 0.000 0.000) 0.272 3.682 ( 17.459 -0.000 -0.000) 17.459 3.815 ( 2.063 -0.000 -0.000) 2.063 4.120 ( 2.129 -0.000 -0.000) 2.129 4.174 ( 4.046 -0.000 -0.000) 4.046 4.312 ( 7.856 -0.000 -0.000) 7.856 4.564 ( 2.978 -0.000 -0.000) 2.978 4.692 ( -10.937 0.000 0.000) 10.937 4.748 ( 7.452 -0.000 -0.000) 7.452 4.774 ( -10.251 0.000 0.000) 10.251 4.867 ( -4.298 0.000 0.000) 4.298 4.877 ( 4.808 -0.000 -0.000) 4.808 5.001 ( 1.767 -0.000 -0.000) 1.767 5.010 ( 10.906 -0.000 -0.000) 10.906 5.316 ( -4.572 0.000 0.000) 4.572 5.481 ( -4.324 0.000 0.000) 4.324 5.617 ( 4.850 -0.000 -0.000) 4.850 5.784 ( 3.703 -0.000 -0.000) 3.703 5.854 ( 2.009 -0.000 -0.000) 2.009 5.916 ( 7.907 -0.000 -0.000) 7.907 5.932 ( -17.488 0.000 0.000) 17.488 6.138 ( 4.935 -0.000 -0.000) 4.935 6.150 ( 9.212 -0.000 -0.000) 9.212 6.309 ( -11.949 0.000 0.000) 11.949 6.415 ( -6.233 0.000 0.000) 6.233 7.747 ( -3.943 0.000 0.000) 3.943 7.811 ( 0.410 -0.000 -0.000) 0.410 8.273 ( -9.729 0.000 0.000) 9.729 8.313 ( -17.552 0.000 0.000) 17.552 8.387 ( -13.395 0.000 0.000) 13.395 8.416 ( -14.409 0.000 0.000) 14.409 8.569 ( -5.124 0.000 0.000) 5.124 8.599 ( -3.510 0.000 0.000) 3.510 8.757 ( -1.846 0.000 0.000) 1.846 8.761 ( -0.306 0.000 0.000) 0.306 9.016 ( -4.184 0.000 0.000) 4.184 9.019 ( -8.961 0.000 0.000) 8.961 9.093 ( -4.209 0.000 0.000) 4.209 9.222 ( -3.268 0.000 0.000) 3.268 9.250 ( 4.832 -0.000 -0.000) 4.832 9.380 ( 1.767 -0.000 -0.000) 1.767 9.390 ( 5.869 -0.000 -0.000) 5.869 9.588 ( -1.719 0.000 0.000) 1.719 9.618 ( -9.641 0.000 0.000) 9.641 9.774 ( -1.446 0.000 0.000) 1.446 9.831 ( 6.378 -0.000 -0.000) 6.378 10.040 ( 12.299 -0.000 -0.000) 12.299 10.138 ( 6.795 -0.000 -0.000) 6.795 10.155 ( 6.408 -0.000 -0.000) 6.408 10.203 ( 2.133 -0.000 -0.000) 2.133 10.390 ( -8.997 0.000 0.000) 8.997 10.516 ( 1.634 -0.000 -0.000) 1.634 10.558 ( 14.493 -0.000 -0.000) 14.493 10.681 ( 0.715 -0.000 -0.000) 0.715 10.682 ( 8.469 -0.000 -0.000) 8.469 10.696 ( 0.412 -0.000 -0.000) 0.412 10.831 ( -2.227 0.000 0.000) 2.227 10.897 ( -4.686 0.000 0.000) 4.686 11.012 ( -3.963 0.000 0.000) 3.963 11.033 ( 6.607 -0.000 -0.000) 6.607 11.038 ( 4.322 -0.000 -0.000) 4.322 11.113 ( 1.925 -0.000 -0.000) 1.925 11.209 ( 2.373 -0.000 -0.000) 2.373 11.328 ( 4.836 -0.000 -0.000) 4.836 11.330 ( 3.107 -0.000 -0.000) 3.107 11.352 ( 5.102 -0.000 -0.000) 5.102 11.444 ( 5.387 -0.000 -0.000) 5.387 11.566 ( -3.511 0.000 0.000) 3.511 11.846 ( -6.790 0.000 0.000) 6.790 11.985 ( -8.935 0.000 0.000) 8.935 12.211 ( -0.584 0.000 0.000) 0.584 12.777 ( 3.915 -0.000 -0.000) 3.915 12.801 ( 1.542 -0.000 -0.000) 1.542 12.826 ( 2.713 -0.000 -0.000) 2.713 12.920 ( -4.372 0.000 0.000) 4.372 13.042 ( 8.916 -0.000 -0.000) 8.916 13.118 ( -8.920 0.000 0.000) 8.920 13.175 ( 0.685 -0.000 -0.000) 0.685 13.218 ( 3.659 -0.000 -0.000) 3.659 13.242 ( -2.484 0.000 0.000) 2.484 13.411 ( -0.273 0.000 0.000) 0.273 14.612 ( 8.753 -0.000 -0.000) 8.753 14.918 ( -5.440 0.000 0.000) 5.440 14.933 ( -5.563 0.000 0.000) 5.563 15.539 ( 9.339 -0.000 -0.000) 9.339 15.568 ( 11.622 -0.000 -0.000) 11.622 15.949 ( -0.463 0.000 0.000) 0.463 15.998 ( -4.140 0.000 0.000) 4.140 16.022 ( 5.848 -0.000 -0.000) 5.848 16.163 ( -4.140 0.000 0.000) 4.140 16.247 ( -7.838 0.000 0.000) 7.838 16.363 ( 1.443 -0.000 -0.000) 1.443 16.465 ( -7.404 0.000 0.000) 7.404 16.515 ( -3.493 0.000 0.000) 3.493 16.920 ( 8.061 -0.000 -0.000) 8.061 16.999 ( 6.069 -0.000 -0.000) 6.069 17.139 ( -0.163 0.000 0.000) 0.163 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 21.585 -2.572 -0.000) 21.737 1.858 ( 22.420 -4.560 -0.000) 22.879 2.181 ( -2.850 10.750 0.000) 11.122 2.295 ( -11.261 10.815 0.000) 15.614 2.368 ( -8.519 4.640 0.000) 9.701 2.408 ( -1.473 3.738 0.000) 4.018 2.460 ( -2.843 -2.658 0.000) 3.892 2.488 ( -7.037 -3.871 0.000) 8.031 2.523 ( -3.316 -4.403 0.000) 5.512 2.765 ( 0.263 -1.902 -0.000) 1.920 2.826 ( -1.696 -2.136 0.000) 2.728 2.873 ( -6.496 -1.085 0.000) 6.586 2.887 ( -3.195 -2.087 0.000) 3.816 2.957 ( -8.731 -3.055 0.000) 9.250 2.966 ( -8.465 -8.852 0.000) 12.249 3.215 ( -0.972 -2.287 -0.000) 2.485 3.259 ( -2.680 -6.092 -0.000) 6.656 3.340 ( -1.748 -6.678 -0.000) 6.902 3.423 ( -11.297 -7.167 0.000) 13.379 3.457 ( -14.780 -5.962 0.000) 15.937 3.492 ( 18.185 -3.057 -0.000) 18.441 3.602 ( 8.740 2.306 -0.000) 9.039 3.705 ( 7.641 -0.396 -0.000) 7.651 3.757 ( 10.777 4.397 -0.000) 11.639 3.801 ( 5.542 5.223 -0.000) 7.615 3.894 ( 14.932 1.833 -0.000) 15.044 4.089 ( 1.767 7.163 0.000) 7.377 4.139 ( -7.791 28.890 0.000) 29.922 4.204 ( 1.159 2.287 -0.000) 2.564 4.553 ( 0.460 2.099 0.000) 2.149 4.595 ( -2.481 1.607 0.000) 2.956 4.608 ( -2.267 -6.341 -0.000) 6.734 4.829 ( 3.092 -1.228 -0.000) 3.327 4.877 ( 0.083 0.474 0.000) 0.481 4.998 ( 10.785 8.119 -0.000) 13.499 5.092 ( 0.704 -14.047 -0.000) 14.064 5.207 ( 6.411 -6.636 -0.000) 9.227 5.217 ( -4.953 7.294 0.000) 8.817 5.414 ( -3.200 -5.384 0.000) 6.263 5.603 ( -21.262 3.281 0.000) 21.513 5.721 ( 2.474 -4.628 -0.000) 5.248 5.852 ( -3.964 -1.843 0.000) 4.371 5.886 ( -0.418 -7.317 -0.000) 7.329 5.998 ( 3.165 -1.573 -0.000) 3.534 6.127 ( -8.044 4.142 0.000) 9.048 6.223 ( 5.224 3.892 -0.000) 6.514 6.232 ( 5.039 0.908 -0.000) 5.120 6.354 ( -1.858 0.078 0.000) 1.860 7.728 ( -2.912 -3.539 0.000) 4.583 7.881 ( 0.560 -7.031 -0.000) 7.053 8.087 ( -13.761 -0.273 0.000) 13.764 8.185 ( -6.686 -3.732 0.000) 7.657 8.245 ( -12.013 -4.488 0.000) 12.824 8.275 ( -11.647 -5.783 0.000) 13.004 8.551 ( -3.081 0.234 0.000) 3.090 8.581 ( -0.877 -7.466 -0.000) 7.517 8.727 ( -9.199 -2.606 0.000) 9.561 8.757 ( 0.654 -0.991 -0.000) 1.188 8.893 ( -4.725 -1.078 0.000) 4.846 8.899 ( -6.012 4.517 0.000) 7.520 9.126 ( 0.076 -4.453 -0.000) 4.453 9.215 ( 1.344 2.493 -0.000) 2.832 9.276 ( 5.668 -1.634 -0.000) 5.899 9.377 ( -7.328 4.213 0.000) 8.453 9.479 ( 4.517 -1.876 -0.000) 4.891 9.565 ( -1.001 0.875 0.000) 1.330 9.576 ( -4.921 -9.104 0.000) 10.349 9.814 ( -0.084 -10.127 -0.000) 10.127 9.814 ( -4.105 1.493 0.000) 4.368 10.055 ( -13.659 2.428 0.000) 13.873 10.198 ( 8.566 3.097 -0.000) 9.108 10.204 ( 8.702 8.203 -0.000) 11.959 10.233 ( 10.192 -0.565 -0.000) 10.208 10.406 ( 4.395 2.675 -0.000) 5.145 10.527 ( 2.079 0.431 -0.000) 2.123 10.602 ( 0.879 1.223 -0.000) 1.506 10.613 ( -4.578 2.785 0.000) 5.358 10.745 ( 3.682 2.191 -0.000) 4.285 10.802 ( -2.599 -6.560 -0.000) 7.056 10.819 ( 0.857 2.091 0.000) 2.260 10.876 ( 8.603 3.181 -0.000) 9.173 10.998 ( 0.408 -0.008 -0.000) 0.408 11.047 ( -0.777 2.333 0.000) 2.459 11.116 ( 8.435 2.905 -0.000) 8.921 11.168 ( 7.929 3.591 -0.000) 8.704 11.253 ( 4.447 -1.102 -0.000) 4.582 11.321 ( 0.487 5.747 0.000) 5.768 11.356 ( 5.057 3.054 -0.000) 5.908 11.431 ( -3.004 1.389 0.000) 3.310 11.452 ( 5.967 0.577 -0.000) 5.995 11.598 ( 5.101 -1.243 -0.000) 5.250 11.730 ( -4.917 4.808 0.000) 6.877 11.915 ( -7.835 -6.587 0.000) 10.236 12.214 ( -1.676 -1.621 0.000) 2.332 12.822 ( 0.450 0.605 -0.000) 0.754 12.823 ( 3.279 0.506 -0.000) 3.318 12.831 ( 1.255 0.523 -0.000) 1.359 12.905 ( -1.964 -3.240 0.000) 3.788 13.008 ( -7.889 -0.997 0.000) 7.952 13.127 ( 4.679 1.248 -0.000) 4.842 13.190 ( 0.107 3.284 0.000) 3.286 13.193 ( 0.318 -1.415 -0.000) 1.450 13.292 ( 4.491 -0.738 -0.000) 4.551 13.385 ( -0.751 2.483 0.000) 2.594 14.723 ( 6.229 -1.937 -0.000) 6.523 14.830 ( -4.109 2.878 0.000) 5.016 14.887 ( -5.455 -3.177 0.000) 6.313 15.611 ( 8.001 4.059 -0.000) 8.971 15.750 ( 9.263 -3.463 -0.000) 9.890 15.878 ( -1.799 6.992 0.000) 7.220 15.958 ( -3.553 -1.218 0.000) 3.756 16.088 ( 2.670 -0.602 -0.000) 2.737 16.131 ( -3.278 -3.019 0.000) 4.456 16.160 ( -5.979 -1.285 0.000) 6.115 16.391 ( -3.803 -0.485 0.000) 3.834 16.403 ( 0.545 -3.552 -0.000) 3.593 16.460 ( -4.587 -0.014 0.000) 4.587 16.982 ( 7.796 5.953 -0.000) 9.809 17.072 ( 4.891 0.168 -0.000) 4.894 17.137 ( -0.084 1.042 0.000) 1.045 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 22.492 -0.000 2.571) 22.639 1.874 ( 21.466 -0.000 5.329) 22.117 2.193 ( -2.388 -0.000 -11.224) 11.475 2.270 ( -10.844 -0.000 -13.767) 17.525 2.310 ( -2.597 0.000 -1.678) 3.092 2.423 ( -2.488 -0.000 -2.524) 3.544 2.486 ( -7.684 0.000 3.391) 8.399 2.500 ( -8.099 0.000 3.370) 8.772 2.557 ( -5.641 0.000 3.688) 6.740 2.777 ( 1.098 0.000 1.117) 1.566 2.824 ( -3.416 0.000 1.858) 3.888 2.886 ( -3.237 0.000 3.808) 4.998 2.891 ( -8.104 0.000 1.835) 8.309 2.906 ( -2.549 0.000 3.436) 4.278 2.940 ( -6.158 0.000 4.441) 7.593 3.222 ( -5.936 0.000 1.680) 6.169 3.308 ( -7.230 0.000 7.165) 10.179 3.330 ( 8.767 0.000 12.112) 14.952 3.408 ( -13.506 0.000 -0.026) 13.506 3.440 ( -13.616 0.000 7.904) 15.744 3.524 ( 14.411 -0.000 6.677) 15.883 3.614 ( 9.741 -0.000 -1.695) 9.887 3.673 ( 8.091 -0.000 -3.295) 8.736 3.732 ( 12.058 -0.000 -6.696) 13.793 3.817 ( 3.365 -0.000 -4.391) 5.532 3.911 ( 13.355 -0.000 -0.415) 13.362 4.063 ( 1.614 -0.000 -10.348) 10.473 4.176 ( -4.344 -0.000 -17.407) 17.941 4.206 ( -2.157 -0.000 -14.069) 14.233 4.452 ( 2.697 0.000 7.779) 8.233 4.661 ( -7.991 0.000 3.692) 8.803 4.669 ( 1.861 -0.000 -11.280) 11.433 4.798 ( 2.125 0.000 6.910) 7.230 4.860 ( 0.591 0.000 1.528) 1.638 5.034 ( 10.177 -0.000 3.011) 10.613 5.062 ( 2.608 -0.000 -5.285) 5.893 5.137 ( 3.409 -0.000 2.822) 4.426 5.315 ( -0.364 0.000 8.419) 8.427 5.380 ( -5.972 0.000 -0.661) 6.008 5.601 ( -17.574 0.000 -1.967) 17.684 5.737 ( -2.849 0.000 5.371) 6.080 5.846 ( -3.056 0.000 1.067) 3.237 5.875 ( 1.935 0.000 6.335) 6.623 6.003 ( 2.797 -0.000 2.339) 3.646 6.126 ( -8.176 0.000 -4.378) 9.274 6.214 ( 5.914 -0.000 -3.099) 6.677 6.243 ( 4.002 -0.000 -1.402) 4.241 6.353 ( -1.756 0.000 -0.166) 1.764 7.736 ( -4.119 0.000 4.263) 5.928 7.865 ( 1.974 0.000 5.245) 5.604 8.104 ( -15.307 0.000 2.090) 15.449 8.201 ( -7.282 0.000 6.303) 9.631 8.215 ( -9.287 0.000 0.999) 9.340 8.280 ( -12.297 0.000 5.891) 13.635 8.529 ( -1.678 0.000 1.105) 2.009 8.626 ( -3.437 0.000 9.553) 10.152 8.697 ( -6.639 0.000 -0.836) 6.692 8.774 ( -0.519 0.000 1.805) 1.878 8.844 ( -5.737 0.000 -2.122) 6.116 8.929 ( -3.372 0.000 -3.306) 4.723 9.114 ( -0.821 0.000 4.155) 4.235 9.246 ( 5.212 -0.000 0.915) 5.291 9.289 ( -4.912 0.000 0.446) 4.933 9.364 ( -0.252 -0.000 -4.529) 4.536 9.494 ( 4.344 -0.000 2.407) 4.966 9.544 ( -5.723 0.000 7.940) 9.788 9.556 ( -0.142 -0.000 -2.027) 2.032 9.756 ( -0.844 0.000 2.315) 2.464 9.896 ( -2.744 0.000 9.186) 9.587 10.051 ( -17.090 0.000 -3.191) 17.385 10.162 ( 11.989 -0.000 -5.620) 13.240 10.206 ( 5.101 -0.000 -3.272) 6.061 10.318 ( 12.251 -0.000 2.556) 12.515 10.368 ( 3.520 -0.000 -6.725) 7.591 10.507 ( 0.461 -0.000 -1.225) 1.309 10.564 ( -1.786 -0.000 -2.874) 3.384 10.687 ( -2.222 -0.000 -2.893) 3.648 10.717 ( 4.638 -0.000 1.498) 4.874 10.763 ( 4.307 -0.000 0.627) 4.352 10.810 ( 2.409 -0.000 -2.465) 3.447 10.937 ( 5.147 -0.000 1.613) 5.394 10.960 ( -1.751 -0.000 -2.336) 2.919 11.050 ( -0.619 -0.000 -0.812) 1.021 11.155 ( 6.178 -0.000 -0.898) 6.243 11.186 ( 2.053 -0.000 -6.752) 7.058 11.197 ( 10.830 -0.000 1.238) 10.901 11.350 ( 3.505 -0.000 -9.270) 9.910 11.366 ( -1.220 0.000 0.778) 1.447 11.389 ( 2.698 -0.000 0.668) 2.779 11.469 ( 4.155 -0.000 -1.918) 4.576 11.612 ( 4.803 -0.000 2.989) 5.657 11.707 ( -4.691 -0.000 -6.156) 7.740 11.929 ( -8.897 0.000 6.720) 11.149 12.207 ( -0.750 0.000 1.129) 1.355 12.804 ( 2.187 -0.000 -0.787) 2.325 12.843 ( 1.587 -0.000 -1.717) 2.338 12.856 ( 0.082 0.000 1.126) 1.129 12.879 ( -1.211 0.000 2.985) 3.221 13.009 ( -7.652 0.000 1.074) 7.727 13.125 ( 5.185 -0.000 -1.556) 5.413 13.171 ( 1.371 -0.000 -1.684) 2.172 13.216 ( -1.977 0.000 0.219) 1.989 13.290 ( 4.856 -0.000 0.765) 4.915 13.385 ( -0.659 -0.000 -2.569) 2.652 14.728 ( 6.012 -0.000 2.566) 6.536 14.828 ( -4.095 0.000 -3.626) 5.470 14.883 ( -4.896 0.000 3.096) 5.792 15.624 ( 6.268 -0.000 -3.460) 7.159 15.734 ( 10.419 -0.000 2.192) 10.648 15.892 ( -2.270 -0.000 -6.951) 7.312 15.943 ( -1.771 0.000 1.725) 2.472 16.097 ( 1.385 -0.000 0.999) 1.707 16.131 ( -3.434 0.000 3.097) 4.624 16.161 ( -6.132 0.000 1.406) 6.291 16.373 ( -0.231 0.000 0.347) 0.417 16.417 ( -2.871 0.000 3.643) 4.638 16.461 ( -4.152 0.000 -0.260) 4.160 16.981 ( 7.531 -0.000 -5.689) 9.438 17.089 ( 4.870 -0.000 1.328) 5.048 17.121 ( 0.106 -0.000 -2.749) 2.751 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 6.077 6.077 -6.077) 10.525 2.106 ( 1.434 -0.978 -11.081) 11.216 2.106 ( 6.257 8.669 3.390) 11.216 2.211 ( -1.144 -2.714 -5.138) 5.923 2.211 ( 1.997 3.568 4.285) 5.923 2.418 ( 1.936 1.936 -1.936) 3.352 2.420 ( -0.791 -1.135 -0.586) 1.502 2.420 ( -0.102 0.242 1.479) 1.502 2.478 ( -3.676 -3.676 3.676) 6.366 2.791 ( -1.132 -1.590 -0.699) 2.073 2.791 ( -0.217 0.241 2.047) 2.073 2.822 ( -4.125 -4.125 4.125) 7.145 2.896 ( -5.631 -6.024 4.063) 9.193 2.896 ( -4.847 -4.455 6.416) 9.193 2.919 ( -5.576 -5.576 5.576) 9.658 3.231 ( -5.096 -6.239 0.524) 8.073 3.231 ( -2.810 -1.667 7.382) 8.073 3.268 ( -5.315 -5.315 5.315) 9.205 3.328 ( -8.646 -9.075 6.930) 14.322 3.328 ( -7.788 -7.359 9.504) 14.322 3.675 ( 5.392 5.392 -5.392) 9.340 3.741 ( 2.923 1.992 -6.644) 7.527 3.741 ( 4.783 5.713 -1.062) 7.527 3.830 ( 6.804 6.804 -6.804) 11.785 3.987 ( 6.987 5.372 -13.451) 16.081 3.987 ( 10.219 11.835 -3.756) 16.081 4.131 ( 5.029 5.029 -5.029) 8.711 4.142 ( 1.688 -0.729 -11.354) 11.502 4.142 ( 6.521 8.937 3.145) 11.502 4.199 ( 1.874 1.874 -1.874) 3.247 4.626 ( 2.373 2.373 -2.373) 4.111 4.770 ( -3.397 -4.654 -1.629) 5.988 4.770 ( -0.884 0.372 5.910) 5.988 4.917 ( -8.662 -8.662 8.662) 15.003 5.088 ( 4.183 3.672 -6.229) 8.354 5.088 ( 5.206 5.717 -3.161) 8.354 5.232 ( -0.959 -0.959 0.959) 1.661 5.305 ( -4.340 -6.049 -2.496) 7.852 5.305 ( -0.922 0.787 7.758) 7.852 5.414 ( -5.550 -5.550 5.550) 9.613 5.781 ( -3.476 -4.531 -0.743) 5.759 5.781 ( -1.367 -0.312 5.586) 5.759 5.944 ( -5.212 -6.697 -0.730) 8.518 5.944 ( -2.241 -0.756 8.183) 8.518 6.084 ( 2.158 2.158 -2.158) 3.738 6.227 ( 5.007 5.007 -5.007) 8.672 6.322 ( -0.332 -1.140 -2.898) 3.132 6.322 ( 1.283 2.091 1.948) 3.132 7.715 ( -2.754 -2.754 2.754) 4.769 7.940 ( -5.559 -7.198 -1.000) 9.149 7.940 ( -2.279 -0.640 8.838) 9.149 8.152 ( -4.904 -5.124 4.023) 8.154 8.152 ( -4.463 -4.243 5.344) 8.154 8.190 ( -6.122 -6.122 6.122) 10.604 8.569 ( -4.294 -5.327 0.166) 6.844 8.569 ( -2.230 -1.198 6.359) 6.844 8.610 ( -4.329 -4.329 4.329) 7.498 8.803 ( 0.362 -0.469 -3.688) 3.735 8.803 ( 2.025 2.856 1.301) 3.735 8.898 ( -1.211 -1.211 1.211) 2.097 9.171 ( -4.014 -5.501 -1.931) 7.078 9.171 ( -1.041 0.445 6.987) 7.078 9.265 ( 5.075 5.075 -5.075) 8.790 9.443 ( -3.156 -4.942 -3.986) 7.091 9.443 ( 0.415 2.200 6.728) 7.091 9.554 ( -0.980 -1.244 -0.074) 1.585 9.554 ( -0.453 -0.189 1.507) 1.585 9.828 ( -2.784 -2.784 2.784) 4.822 9.856 ( -6.896 -8.459 0.645) 10.933 9.856 ( -3.770 -2.208 10.022) 10.933 10.238 ( 2.557 2.557 -2.557) 4.430 10.306 ( 5.248 4.047 -10.051) 12.039 10.306 ( 7.650 8.850 -2.846) 12.039 10.454 ( 3.777 3.777 -3.777) 6.542 10.536 ( 0.088 -0.342 -1.807) 1.841 10.536 ( 0.947 1.377 0.772) 1.841 10.622 ( 0.197 0.197 -0.197) 0.341 10.768 ( -3.525 -3.891 2.061) 5.641 10.768 ( -2.793 -2.427 4.258) 5.641 10.820 ( 3.063 3.063 -3.063) 5.306 10.994 ( 2.061 1.508 -4.275) 4.980 10.994 ( 3.168 3.722 -0.954) 4.980 11.007 ( 1.425 1.425 -1.425) 2.468 11.216 ( 5.828 5.828 -5.828) 10.095 11.232 ( 0.976 0.084 -4.545) 4.649 11.232 ( 2.760 3.652 0.809) 4.649 11.360 ( -0.628 -0.628 0.628) 1.088 11.398 ( 1.801 1.726 -2.103) 3.262 11.398 ( 1.952 2.027 -1.650) 3.262 11.474 ( 7.586 7.586 -7.586) 13.139 11.667 ( 0.085 -0.579 -2.743) 2.804 11.667 ( 1.414 2.078 1.243) 2.804 11.861 ( -6.432 -6.432 6.432) 11.141 12.202 ( -1.762 -1.762 1.762) 3.052 12.824 ( 0.618 0.399 -1.494) 1.666 12.824 ( 1.056 1.275 -0.180) 1.666 12.881 ( -1.085 -1.520 -0.659) 1.980 12.881 ( -0.213 0.223 1.956) 1.980 12.944 ( -3.157 -3.157 3.157) 5.469 13.168 ( 0.883 0.502 -2.409) 2.614 13.168 ( 1.646 2.027 -0.120) 2.614 13.204 ( -0.600 -0.600 0.600) 1.039 13.354 ( 0.736 -0.019 -3.758) 3.829 13.354 ( 2.247 3.002 0.774) 3.829 14.794 ( -0.829 -1.351 -1.261) 2.025 14.794 ( 0.216 0.738 1.873) 2.025 14.829 ( -1.837 -1.837 1.837) 3.182 15.664 ( 4.037 4.037 -4.037) 6.993 15.859 ( 1.653 1.653 -1.653) 2.864 15.878 ( -0.400 -1.445 -3.781) 4.067 15.878 ( 1.691 2.736 2.490) 4.067 16.109 ( -1.097 -1.097 1.097) 1.901 16.110 ( -2.527 -2.663 1.981) 4.171 16.110 ( -2.254 -2.117 2.800) 4.171 16.386 ( -1.318 -1.318 1.318) 2.283 16.410 ( -1.517 -1.859 0.147) 2.404 16.410 ( -0.832 -0.490 2.201) 2.404 17.064 ( 2.804 1.909 -6.388) 7.233 17.064 ( 4.596 5.492 -1.013) 7.233 17.149 ( 0.080 0.080 -0.080) 0.139 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 15.397 -0.000 -0.000) 15.397 2.100 ( 15.904 -0.000 -0.000) 15.904 2.214 ( -2.337 0.000 0.000) 2.337 2.247 ( -7.363 0.000 0.000) 7.363 2.250 ( -7.006 0.000 0.000) 7.006 2.389 ( -1.418 0.000 0.000) 1.418 2.422 ( -1.336 0.000 0.000) 1.336 2.424 ( -1.754 0.000 0.000) 1.754 2.505 ( 0.853 -0.000 -0.000) 0.853 2.744 ( -7.031 0.000 0.000) 7.031 2.790 ( 0.052 -0.000 -0.000) 0.052 2.802 ( -1.639 0.000 0.000) 1.639 2.808 ( -2.952 0.000 0.000) 2.952 2.819 ( -4.764 0.000 0.000) 4.764 2.827 ( -4.406 0.000 0.000) 4.406 3.162 ( -2.705 0.000 0.000) 2.705 3.164 ( -4.188 0.000 0.000) 4.188 3.183 ( -5.514 0.000 0.000) 5.514 3.214 ( -10.856 0.000 0.000) 10.856 3.232 ( -11.870 0.000 0.000) 11.870 3.763 ( 8.670 -0.000 -0.000) 8.670 3.788 ( 5.222 -0.000 -0.000) 5.222 3.792 ( 8.196 -0.000 -0.000) 8.196 3.939 ( 10.073 -0.000 -0.000) 10.073 4.018 ( 30.676 -0.000 -0.000) 30.676 4.085 ( 11.298 -0.000 -0.000) 11.298 4.164 ( 1.011 -0.000 -0.000) 1.011 4.198 ( -2.366 0.000 0.000) 2.366 4.402 ( -0.044 0.000 0.000) 0.044 4.453 ( -6.750 0.000 0.000) 6.750 4.536 ( -1.995 0.000 0.000) 1.995 4.560 ( -5.381 0.000 0.000) 5.381 4.752 ( -1.272 0.000 0.000) 1.272 4.765 ( -12.427 0.000 0.000) 12.427 5.114 ( 7.931 -0.000 -0.000) 7.931 5.188 ( 0.425 -0.000 -0.000) 0.425 5.196 ( -3.238 0.000 0.000) 3.238 5.234 ( 10.759 -0.000 -0.000) 10.759 5.347 ( -4.184 0.000 0.000) 4.184 5.374 ( -12.108 0.000 0.000) 12.108 5.711 ( 2.020 -0.000 -0.000) 2.020 5.772 ( -5.954 0.000 0.000) 5.954 5.840 ( 0.812 -0.000 -0.000) 0.812 5.922 ( -9.309 0.000 0.000) 9.309 6.114 ( 1.007 -0.000 -0.000) 1.007 6.308 ( 3.699 -0.000 -0.000) 3.699 6.313 ( 3.059 -0.000 -0.000) 3.059 6.334 ( -0.375 0.000 0.000) 0.375 7.683 ( -0.977 0.000 0.000) 0.977 7.850 ( 1.366 -0.000 -0.000) 1.366 7.922 ( -9.312 0.000 0.000) 9.312 8.082 ( -4.224 0.000 0.000) 4.224 8.094 ( -6.228 0.000 0.000) 6.228 8.103 ( -7.411 0.000 0.000) 7.411 8.511 ( -0.863 0.000 0.000) 0.863 8.519 ( -1.924 0.000 0.000) 1.924 8.566 ( -8.884 0.000 0.000) 8.884 8.804 ( 6.546 -0.000 -0.000) 6.546 8.873 ( 0.903 -0.000 -0.000) 0.903 8.903 ( -3.059 0.000 0.000) 3.059 9.041 ( -0.420 0.000 0.000) 0.420 9.161 ( -12.505 0.000 0.000) 12.505 9.364 ( 8.074 -0.000 -0.000) 8.074 9.431 ( 1.212 -0.000 -0.000) 1.212 9.439 ( -0.504 0.000 0.000) 0.504 9.526 ( 3.709 -0.000 -0.000) 3.709 9.558 ( -0.646 0.000 0.000) 0.646 9.719 ( -1.134 0.000 0.000) 1.134 9.751 ( -5.150 0.000 0.000) 5.150 9.842 ( -15.986 0.000 0.000) 15.986 10.270 ( 2.130 -0.000 -0.000) 2.130 10.403 ( 13.334 -0.000 -0.000) 13.334 10.430 ( 10.658 -0.000 -0.000) 10.658 10.492 ( 6.278 -0.000 -0.000) 6.278 10.530 ( 1.128 -0.000 -0.000) 1.128 10.575 ( -3.211 0.000 0.000) 3.211 10.633 ( -3.981 0.000 0.000) 3.981 10.665 ( -5.711 0.000 0.000) 5.711 10.705 ( -8.104 0.000 0.000) 8.104 10.862 ( 1.616 -0.000 -0.000) 1.616 11.021 ( 7.413 -0.000 -0.000) 7.413 11.023 ( 5.621 -0.000 -0.000) 5.621 11.079 ( -0.668 0.000 0.000) 0.668 11.230 ( 5.358 -0.000 -0.000) 5.358 11.259 ( 1.207 -0.000 -0.000) 1.207 11.311 ( -4.882 0.000 0.000) 4.882 11.351 ( 11.066 -0.000 -0.000) 11.066 11.425 ( 2.191 -0.000 -0.000) 2.191 11.436 ( 0.435 -0.000 -0.000) 0.435 11.600 ( 10.443 -0.000 -0.000) 10.443 11.655 ( 3.570 -0.000 -0.000) 3.570 11.705 ( -3.633 0.000 0.000) 3.633 11.750 ( -8.256 0.000 0.000) 8.256 12.169 ( -2.892 0.000 0.000) 2.892 12.825 ( 0.440 -0.000 -0.000) 0.440 12.839 ( -1.626 0.000 0.000) 1.626 12.863 ( 2.090 -0.000 -0.000) 2.090 12.872 ( 0.875 -0.000 -0.000) 0.875 12.914 ( -5.157 0.000 0.000) 5.157 13.178 ( 1.963 -0.000 -0.000) 1.963 13.189 ( 0.309 -0.000 -0.000) 0.309 13.197 ( -0.902 0.000 0.000) 0.902 13.358 ( 4.609 -0.000 -0.000) 4.609 13.395 ( -0.604 0.000 0.000) 0.604 14.769 ( 2.867 -0.000 -0.000) 2.867 14.805 ( -2.585 0.000 0.000) 2.585 14.808 ( -3.065 0.000 0.000) 3.065 15.722 ( 4.387 -0.000 -0.000) 4.387 15.843 ( 7.440 -0.000 -0.000) 7.440 15.907 ( -1.586 0.000 0.000) 1.586 15.909 ( -2.008 0.000 0.000) 2.008 16.073 ( -2.090 0.000 0.000) 2.090 16.079 ( -2.188 0.000 0.000) 2.188 16.083 ( -3.704 0.000 0.000) 3.704 16.372 ( 0.771 -0.000 -0.000) 0.771 16.381 ( 0.120 -0.000 -0.000) 0.120 16.408 ( -3.593 0.000 0.000) 3.593 17.112 ( 4.735 -0.000 -0.000) 4.735 17.125 ( 2.799 -0.000 -0.000) 2.799 17.142 ( 0.205 -0.000 -0.000) 0.205 =================== 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 3/41160 10.0 205.960 205.960 205.960 0.000 -0.000 -0.000 3/41160 20.0 410.007 410.007 410.007 0.000 -0.000 -0.000 3/41160 30.0 255.907 255.907 255.907 0.000 -0.000 -0.000 3/41160 40.0 159.834 159.834 159.834 0.000 -0.000 -0.000 3/41160 50.0 110.125 110.125 110.125 0.000 -0.000 -0.000 3/41160 60.0 81.380 81.380 81.380 0.000 -0.000 -0.000 3/41160 70.0 62.914 62.914 62.914 0.000 -0.000 -0.000 3/41160 80.0 50.200 50.200 50.200 0.000 -0.000 -0.000 3/41160 90.0 41.065 41.065 41.065 0.000 -0.000 -0.000 3/41160 100.0 34.310 34.310 34.310 0.000 -0.000 -0.000 3/41160 110.0 29.199 29.199 29.199 0.000 -0.000 -0.000 3/41160 120.0 25.254 25.254 25.254 0.000 -0.000 -0.000 3/41160 130.0 22.152 22.152 22.152 0.000 -0.000 -0.000 3/41160 140.0 19.672 19.672 19.672 0.000 -0.000 -0.000 3/41160 150.0 17.658 17.658 17.658 0.000 -0.000 -0.000 3/41160 160.0 15.999 15.999 15.999 0.000 -0.000 -0.000 3/41160 170.0 14.614 14.614 14.614 0.000 -0.000 -0.000 3/41160 180.0 13.444 13.444 13.444 0.000 -0.000 -0.000 3/41160 190.0 12.444 12.444 12.444 0.000 -0.000 -0.000 3/41160 200.0 11.583 11.583 11.583 0.000 -0.000 -0.000 3/41160 210.0 10.833 10.833 10.833 0.000 -0.000 -0.000 3/41160 220.0 10.175 10.175 10.175 0.000 -0.000 -0.000 3/41160 230.0 9.593 9.593 9.593 0.000 -0.000 -0.000 3/41160 240.0 9.076 9.076 9.076 0.000 -0.000 -0.000 3/41160 250.0 8.613 8.613 8.613 0.000 -0.000 -0.000 3/41160 260.0 8.196 8.196 8.196 0.000 -0.000 -0.000 3/41160 270.0 7.819 7.819 7.819 0.000 -0.000 -0.000 3/41160 280.0 7.476 7.476 7.476 0.000 -0.000 -0.000 3/41160 290.0 7.163 7.163 7.163 0.000 -0.000 -0.000 3/41160 300.0 6.876 6.876 6.876 0.000 -0.000 -0.000 3/41160 310.0 6.611 6.611 6.611 0.000 -0.000 -0.000 3/41160 320.0 6.368 6.368 6.368 0.000 -0.000 -0.000 3/41160 330.0 6.142 6.142 6.142 0.000 -0.000 -0.000 3/41160 340.0 5.932 5.932 5.932 0.000 -0.000 -0.000 3/41160 350.0 5.737 5.737 5.737 0.000 -0.000 -0.000 3/41160 360.0 5.554 5.554 5.554 0.000 -0.000 -0.000 3/41160 370.0 5.383 5.383 5.383 0.000 -0.000 -0.000 3/41160 380.0 5.223 5.223 5.223 0.000 -0.000 -0.000 3/41160 390.0 5.073 5.073 5.073 0.000 -0.000 -0.000 3/41160 400.0 4.931 4.931 4.931 0.000 -0.000 -0.000 3/41160 410.0 4.797 4.797 4.797 0.000 -0.000 -0.000 3/41160 420.0 4.671 4.671 4.671 0.000 -0.000 -0.000 3/41160 430.0 4.551 4.551 4.551 0.000 -0.000 -0.000 3/41160 440.0 4.437 4.437 4.437 0.000 -0.000 -0.000 3/41160 450.0 4.329 4.329 4.329 0.000 -0.000 -0.000 3/41160 460.0 4.227 4.227 4.227 0.000 -0.000 -0.000 3/41160 470.0 4.129 4.129 4.129 0.000 -0.000 -0.000 3/41160 480.0 4.036 4.036 4.036 0.000 -0.000 -0.000 3/41160 490.0 3.947 3.947 3.947 0.000 -0.000 -0.000 3/41160 500.0 3.862 3.862 3.862 0.000 -0.000 -0.000 3/41160 510.0 3.781 3.781 3.781 0.000 -0.000 -0.000 3/41160 520.0 3.703 3.703 3.703 0.000 -0.000 -0.000 3/41160 530.0 3.629 3.629 3.629 0.000 -0.000 -0.000 3/41160 540.0 3.557 3.557 3.557 0.000 -0.000 -0.000 3/41160 550.0 3.488 3.488 3.488 0.000 -0.000 -0.000 3/41160 560.0 3.422 3.422 3.422 0.000 -0.000 -0.000 3/41160 570.0 3.359 3.359 3.359 0.000 -0.000 -0.000 3/41160 580.0 3.298 3.298 3.298 0.000 -0.000 -0.000 3/41160 590.0 3.239 3.239 3.239 0.000 -0.000 -0.000 3/41160 600.0 3.182 3.182 3.182 0.000 -0.000 -0.000 3/41160 610.0 3.127 3.127 3.127 0.000 -0.000 -0.000 3/41160 620.0 3.074 3.074 3.074 0.000 -0.000 -0.000 3/41160 630.0 3.023 3.023 3.023 0.000 -0.000 -0.000 3/41160 640.0 2.974 2.974 2.974 0.000 -0.000 -0.000 3/41160 650.0 2.926 2.926 2.926 0.000 -0.000 -0.000 3/41160 660.0 2.880 2.880 2.880 0.000 -0.000 -0.000 3/41160 670.0 2.835 2.835 2.835 0.000 -0.000 -0.000 3/41160 680.0 2.792 2.792 2.792 0.000 -0.000 -0.000 3/41160 690.0 2.750 2.750 2.750 0.000 -0.000 -0.000 3/41160 700.0 2.709 2.709 2.709 0.000 -0.000 -0.000 3/41160 710.0 2.670 2.670 2.670 0.000 -0.000 -0.000 3/41160 720.0 2.631 2.631 2.631 0.000 -0.000 -0.000 3/41160 730.0 2.594 2.594 2.594 0.000 -0.000 -0.000 3/41160 740.0 2.558 2.558 2.558 0.000 -0.000 -0.000 3/41160 750.0 2.523 2.523 2.523 0.000 -0.000 -0.000 3/41160 760.0 2.488 2.488 2.488 0.000 -0.000 -0.000 3/41160 770.0 2.455 2.455 2.455 0.000 -0.000 -0.000 3/41160 780.0 2.423 2.423 2.423 0.000 -0.000 -0.000 3/41160 790.0 2.391 2.391 2.391 0.000 -0.000 -0.000 3/41160 800.0 2.361 2.361 2.361 0.000 -0.000 -0.000 3/41160 810.0 2.331 2.331 2.331 0.000 -0.000 -0.000 3/41160 820.0 2.301 2.301 2.301 0.000 -0.000 -0.000 3/41160 830.0 2.273 2.273 2.273 0.000 -0.000 -0.000 3/41160 840.0 2.245 2.245 2.245 0.000 -0.000 -0.000 3/41160 850.0 2.218 2.218 2.218 0.000 -0.000 -0.000 3/41160 860.0 2.192 2.192 2.192 0.000 -0.000 -0.000 3/41160 870.0 2.166 2.166 2.166 0.000 -0.000 -0.000 3/41160 880.0 2.141 2.141 2.141 0.000 -0.000 -0.000 3/41160 890.0 2.116 2.116 2.116 0.000 -0.000 -0.000 3/41160 900.0 2.092 2.092 2.092 0.000 -0.000 -0.000 3/41160 910.0 2.069 2.069 2.069 0.000 -0.000 -0.000 3/41160 920.0 2.046 2.046 2.046 0.000 -0.000 -0.000 3/41160 930.0 2.024 2.024 2.024 0.000 -0.000 -0.000 3/41160 940.0 2.002 2.002 2.002 0.000 -0.000 -0.000 3/41160 950.0 1.980 1.980 1.980 0.000 -0.000 -0.000 3/41160 960.0 1.959 1.959 1.959 0.000 -0.000 -0.000 3/41160 970.0 1.939 1.939 1.939 0.000 -0.000 -0.000 3/41160 980.0 1.918 1.918 1.918 0.000 -0.000 -0.000 3/41160 990.0 1.899 1.899 1.899 0.000 -0.000 -0.000 3/41160 1000.0 1.880 1.880 1.880 0.000 -0.000 -0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:39:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|