----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:07:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.271217345000000 5.271217345000000 5.271217345000000 b 5.271217345000000 -5.271217345000000 5.271217345000000 c 5.271217345000000 5.271217345000000 -5.271217345000000 Atomic positions (fractional): *1 O 0.73967996793905 0.01142777076374 0.46929359209450 15.999 2 O 0.76032003206095 0.22961362415546 0.27174780282469 15.999 3 O 0.45786582133077 0.48857222923626 0.22825219717531 15.999 4 O 0.03070640790550 0.04213417866923 0.27038637584454 15.999 5 O 0.27038637584454 0.03070640790550 0.04213417866923 15.999 6 O 0.01142777076374 0.46929359209450 0.73967996793905 15.999 7 O 0.27174780282469 0.76032003206095 0.22961362415546 15.999 8 O 0.48857222923626 0.22825219717531 0.45786582133077 15.999 9 O 0.46929359209450 0.73967996793905 0.01142777076374 15.999 10 O 0.22961362415546 0.27174780282469 0.76032003206095 15.999 11 O 0.22825219717531 0.45786582133077 0.48857222923626 15.999 12 O 0.04213417866923 0.27038637584454 0.03070640790550 15.999 13 O 0.26032003206095 0.98857222923626 0.53070640790550 15.999 14 O 0.23967996793905 0.77038637584454 0.72825219717531 15.999 15 O 0.54213417866923 0.51142777076374 0.77174780282469 15.999 16 O 0.96929359209450 0.95786582133077 0.72961362415546 15.999 17 O 0.95786582133077 0.72961362415546 0.96929359209450 15.999 18 O 0.77174780282469 0.54213417866923 0.51142777076374 15.999 19 O 0.77038637584454 0.72825219717531 0.23967996793905 15.999 20 O 0.53070640790550 0.26032003206095 0.98857222923626 15.999 21 O 0.51142777076374 0.77174780282469 0.54213417866923 15.999 22 O 0.72825219717531 0.23967996793905 0.77038637584454 15.999 23 O 0.98857222923626 0.53070640790550 0.26032003206095 15.999 24 O 0.72961362415546 0.96929359209450 0.95786582133077 15.999 *25 Dy 0.03263223286399 0.78263223286399 0.25000000000000 162.500 26 Dy 0.71736776713601 0.75000000000000 0.46736776713601 162.500 27 Dy 0.75000000000000 0.46736776713601 0.71736776713601 162.500 28 Dy 0.78263223286399 0.25000000000000 0.03263223286399 162.500 29 Dy 0.25000000000000 0.03263223286399 0.78263223286399 162.500 30 Dy 0.46736776713601 0.71736776713601 0.75000000000000 162.500 31 Dy 0.96736776713601 0.21736776713601 0.75000000000000 162.500 32 Dy 0.28263223286399 0.25000000000000 0.53263223286399 162.500 33 Dy 0.25000000000000 0.53263223286399 0.28263223286399 162.500 34 Dy 0.21736776713601 0.75000000000000 0.96736776713601 162.500 35 Dy 0.75000000000000 0.96736776713601 0.21736776713601 162.500 36 Dy 0.53263223286399 0.28263223286399 0.25000000000000 162.500 *37 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 38 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 39 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 40 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.542434690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.542434690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.542434690000000 Atomic positions (fractional): *1 O 0.37052069745960 0.09877289463491 0.64090707330414 15.999 > 1 2 O 0.37052069745960 0.90122710536509 0.85909292669586 15.999 > 2 3 O 0.12947930254040 0.09877289463491 0.35909292669586 15.999 > 3 4 O 0.14090707330414 0.12947930254040 0.90122710536509 15.999 > 4 5 O 0.40122710536509 0.64090707330414 0.62947930254040 15.999 > 5 6 O 0.59877289463491 0.14090707330414 0.87052069745960 15.999 > 6 7 O 0.35909292669586 0.87052069745960 0.40122710536509 15.999 > 7 8 O 0.59877289463491 0.85909292669586 0.62947930254040 15.999 > 8 9 O 0.14090707330414 0.87052069745960 0.59877289463491 15.999 > 9 10 O 0.40122710536509 0.35909292669586 0.87052069745960 15.999 > 10 11 O 0.35909292669586 0.12947930254040 0.09877289463491 15.999 > 11 12 O 0.12947930254040 0.90122710536509 0.14090707330414 15.999 > 12 13 O 0.12947930254040 0.40122710536509 0.85909292669586 15.999 > 13 14 O 0.12947930254040 0.59877289463491 0.64090707330414 15.999 > 14 15 O 0.37052069745960 0.40122710536509 0.14090707330414 15.999 > 15 16 O 0.35909292669586 0.37052069745960 0.59877289463491 15.999 > 16 17 O 0.37052069745960 0.59877289463491 0.35909292669586 15.999 > 17 18 O 0.14090707330414 0.37052069745960 0.40122710536509 15.999 > 18 19 O 0.09877289463491 0.14090707330414 0.62947930254040 15.999 > 19 20 O 0.35909292669586 0.62947930254040 0.90122710536509 15.999 > 20 21 O 0.90122710536509 0.64090707330414 0.87052069745960 15.999 > 21 22 O 0.14090707330414 0.62947930254040 0.09877289463491 15.999 > 22 23 O 0.90122710536509 0.35909292669586 0.62947930254040 15.999 > 23 24 O 0.09877289463491 0.85909292669586 0.87052069745960 15.999 > 24 25 O 0.87052069745960 0.59877289463491 0.14090707330414 15.999 > 1 26 O 0.87052069745960 0.40122710536509 0.35909292669586 15.999 > 2 27 O 0.62947930254040 0.59877289463491 0.85909292669586 15.999 > 3 28 O 0.64090707330414 0.62947930254040 0.40122710536509 15.999 > 4 29 O 0.90122710536509 0.14090707330414 0.12947930254040 15.999 > 5 30 O 0.09877289463491 0.64090707330414 0.37052069745960 15.999 > 6 31 O 0.85909292669586 0.37052069745960 0.90122710536509 15.999 > 7 32 O 0.09877289463491 0.35909292669586 0.12947930254040 15.999 > 8 33 O 0.64090707330414 0.37052069745960 0.09877289463491 15.999 > 9 34 O 0.90122710536509 0.85909292669586 0.37052069745960 15.999 > 10 35 O 0.85909292669586 0.62947930254040 0.59877289463491 15.999 > 11 36 O 0.62947930254040 0.40122710536509 0.64090707330414 15.999 > 12 37 O 0.62947930254040 0.90122710536509 0.35909292669586 15.999 > 13 38 O 0.62947930254040 0.09877289463491 0.14090707330414 15.999 > 14 39 O 0.87052069745960 0.90122710536509 0.64090707330414 15.999 > 15 40 O 0.85909292669586 0.87052069745960 0.09877289463491 15.999 > 16 41 O 0.87052069745960 0.09877289463491 0.85909292669586 15.999 > 17 42 O 0.64090707330414 0.87052069745960 0.90122710536509 15.999 > 18 43 O 0.59877289463491 0.64090707330414 0.12947930254040 15.999 > 19 44 O 0.85909292669586 0.12947930254040 0.40122710536509 15.999 > 20 45 O 0.40122710536509 0.14090707330414 0.37052069745960 15.999 > 21 46 O 0.64090707330414 0.12947930254040 0.59877289463491 15.999 > 22 47 O 0.40122710536509 0.85909292669586 0.12947930254040 15.999 > 23 48 O 0.59877289463491 0.35909292669586 0.37052069745960 15.999 > 24 *49 Dy 0.00000000000000 0.25000000000000 0.78263223286399 162.500 > 25 50 Dy 0.25000000000000 0.21736776713601 0.50000000000000 162.500 > 26 51 Dy 0.71736776713601 0.00000000000000 0.75000000000000 162.500 > 27 52 Dy 0.75000000000000 0.28263223286399 0.50000000000000 162.500 > 28 53 Dy 0.28263223286399 0.50000000000000 0.75000000000000 162.500 > 29 54 Dy 0.50000000000000 0.25000000000000 0.21736776713601 162.500 > 30 55 Dy 0.50000000000000 0.25000000000000 0.71736776713601 162.500 > 31 56 Dy 0.25000000000000 0.28263223286399 0.00000000000000 162.500 > 32 57 Dy 0.78263223286399 0.50000000000000 0.75000000000000 162.500 > 33 58 Dy 0.75000000000000 0.21736776713601 0.00000000000000 162.500 > 34 59 Dy 0.21736776713601 0.00000000000000 0.75000000000000 162.500 > 35 60 Dy 0.00000000000000 0.25000000000000 0.28263223286399 162.500 > 36 *61 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 37 62 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 38 63 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 39 64 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 40 65 Dy 0.50000000000000 0.75000000000000 0.28263223286399 162.500 > 25 66 Dy 0.75000000000000 0.71736776713601 0.00000000000000 162.500 > 26 67 Dy 0.21736776713601 0.50000000000000 0.25000000000000 162.500 > 27 68 Dy 0.25000000000000 0.78263223286399 0.00000000000000 162.500 > 28 69 Dy 0.78263223286399 0.00000000000000 0.25000000000000 162.500 > 29 70 Dy 0.00000000000000 0.75000000000000 0.71736776713601 162.500 > 30 71 Dy 0.00000000000000 0.75000000000000 0.21736776713601 162.500 > 31 72 Dy 0.75000000000000 0.78263223286399 0.50000000000000 162.500 > 32 73 Dy 0.28263223286399 0.00000000000000 0.25000000000000 162.500 > 33 74 Dy 0.25000000000000 0.71736776713601 0.50000000000000 162.500 > 34 75 Dy 0.71736776713601 0.50000000000000 0.25000000000000 162.500 > 35 76 Dy 0.50000000000000 0.75000000000000 0.78263223286399 162.500 > 36 77 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 37 78 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 38 79 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 39 80 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.542434690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.542434690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.542434690000000 Atomic positions (fractional): *1 O 0.37052069745960 0.09877289463491 0.64090707330414 15.999 > 1 2 O 0.37052069745960 0.90122710536509 0.85909292669586 15.999 > 2 3 O 0.12947930254040 0.09877289463491 0.35909292669586 15.999 > 3 4 O 0.14090707330414 0.12947930254040 0.90122710536509 15.999 > 4 5 O 0.40122710536509 0.64090707330414 0.62947930254040 15.999 > 5 6 O 0.59877289463491 0.14090707330414 0.87052069745960 15.999 > 6 7 O 0.35909292669586 0.87052069745960 0.40122710536509 15.999 > 7 8 O 0.59877289463491 0.85909292669586 0.62947930254040 15.999 > 8 9 O 0.14090707330414 0.87052069745960 0.59877289463491 15.999 > 9 10 O 0.40122710536509 0.35909292669586 0.87052069745960 15.999 > 10 11 O 0.35909292669586 0.12947930254040 0.09877289463491 15.999 > 11 12 O 0.12947930254040 0.90122710536509 0.14090707330414 15.999 > 12 13 O 0.12947930254040 0.40122710536509 0.85909292669586 15.999 > 13 14 O 0.12947930254040 0.59877289463491 0.64090707330414 15.999 > 14 15 O 0.37052069745960 0.40122710536509 0.14090707330414 15.999 > 15 16 O 0.35909292669586 0.37052069745960 0.59877289463491 15.999 > 16 17 O 0.37052069745960 0.59877289463491 0.35909292669586 15.999 > 17 18 O 0.14090707330414 0.37052069745960 0.40122710536509 15.999 > 18 19 O 0.09877289463491 0.14090707330414 0.62947930254040 15.999 > 19 20 O 0.35909292669586 0.62947930254040 0.90122710536509 15.999 > 20 21 O 0.90122710536509 0.64090707330414 0.87052069745960 15.999 > 21 22 O 0.14090707330414 0.62947930254040 0.09877289463491 15.999 > 22 23 O 0.90122710536509 0.35909292669586 0.62947930254040 15.999 > 23 24 O 0.09877289463491 0.85909292669586 0.87052069745960 15.999 > 24 25 O 0.87052069745960 0.59877289463491 0.14090707330414 15.999 > 1 26 O 0.87052069745960 0.40122710536509 0.35909292669586 15.999 > 2 27 O 0.62947930254040 0.59877289463491 0.85909292669586 15.999 > 3 28 O 0.64090707330414 0.62947930254040 0.40122710536509 15.999 > 4 29 O 0.90122710536509 0.14090707330414 0.12947930254040 15.999 > 5 30 O 0.09877289463491 0.64090707330414 0.37052069745960 15.999 > 6 31 O 0.85909292669586 0.37052069745960 0.90122710536509 15.999 > 7 32 O 0.09877289463491 0.35909292669586 0.12947930254040 15.999 > 8 33 O 0.64090707330414 0.37052069745960 0.09877289463491 15.999 > 9 34 O 0.90122710536509 0.85909292669586 0.37052069745960 15.999 > 10 35 O 0.85909292669586 0.62947930254040 0.59877289463491 15.999 > 11 36 O 0.62947930254040 0.40122710536509 0.64090707330414 15.999 > 12 37 O 0.62947930254040 0.90122710536509 0.35909292669586 15.999 > 13 38 O 0.62947930254040 0.09877289463491 0.14090707330414 15.999 > 14 39 O 0.87052069745960 0.90122710536509 0.64090707330414 15.999 > 15 40 O 0.85909292669586 0.87052069745960 0.09877289463491 15.999 > 16 41 O 0.87052069745960 0.09877289463491 0.85909292669586 15.999 > 17 42 O 0.64090707330414 0.87052069745960 0.90122710536509 15.999 > 18 43 O 0.59877289463491 0.64090707330414 0.12947930254040 15.999 > 19 44 O 0.85909292669586 0.12947930254040 0.40122710536509 15.999 > 20 45 O 0.40122710536509 0.14090707330414 0.37052069745960 15.999 > 21 46 O 0.64090707330414 0.12947930254040 0.59877289463491 15.999 > 22 47 O 0.40122710536509 0.85909292669586 0.12947930254040 15.999 > 23 48 O 0.59877289463491 0.35909292669586 0.37052069745960 15.999 > 24 *49 Dy 0.00000000000000 0.25000000000000 0.78263223286399 162.500 > 25 50 Dy 0.25000000000000 0.21736776713601 0.50000000000000 162.500 > 26 51 Dy 0.71736776713601 0.00000000000000 0.75000000000000 162.500 > 27 52 Dy 0.75000000000000 0.28263223286399 0.50000000000000 162.500 > 28 53 Dy 0.28263223286399 0.50000000000000 0.75000000000000 162.500 > 29 54 Dy 0.50000000000000 0.25000000000000 0.21736776713601 162.500 > 30 55 Dy 0.50000000000000 0.25000000000000 0.71736776713601 162.500 > 31 56 Dy 0.25000000000000 0.28263223286399 0.00000000000000 162.500 > 32 57 Dy 0.78263223286399 0.50000000000000 0.75000000000000 162.500 > 33 58 Dy 0.75000000000000 0.21736776713601 0.00000000000000 162.500 > 34 59 Dy 0.21736776713601 0.00000000000000 0.75000000000000 162.500 > 35 60 Dy 0.00000000000000 0.25000000000000 0.28263223286399 162.500 > 36 *61 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 37 62 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 38 63 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 39 64 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 40 65 Dy 0.50000000000000 0.75000000000000 0.28263223286399 162.500 > 25 66 Dy 0.75000000000000 0.71736776713601 0.00000000000000 162.500 > 26 67 Dy 0.21736776713601 0.50000000000000 0.25000000000000 162.500 > 27 68 Dy 0.25000000000000 0.78263223286399 0.00000000000000 162.500 > 28 69 Dy 0.78263223286399 0.00000000000000 0.25000000000000 162.500 > 29 70 Dy 0.00000000000000 0.75000000000000 0.71736776713601 162.500 > 30 71 Dy 0.00000000000000 0.75000000000000 0.21736776713601 162.500 > 31 72 Dy 0.75000000000000 0.78263223286399 0.50000000000000 162.500 > 32 73 Dy 0.28263223286399 0.00000000000000 0.25000000000000 162.500 > 33 74 Dy 0.25000000000000 0.71736776713601 0.50000000000000 162.500 > 34 75 Dy 0.71736776713601 0.50000000000000 0.25000000000000 162.500 > 35 76 Dy 0.50000000000000 0.75000000000000 0.78263223286399 162.500 > 36 77 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 37 78 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 38 79 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 39 80 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1257038 0.0000000 0.0000000 0.0000000 4.1257038 0.0000000 0.0000000 0.0000000 4.1257038 -------------------------- Born effective charges -------------------------- 1 O -2.7320435 -0.1790874 0.1573052 -0.2344545 -2.3872089 0.0124359 0.2822935 0.0655608 -2.3102871 2 O -2.7320435 0.1790874 -0.1573052 0.2344545 -2.3872089 0.0124359 -0.2822935 0.0655608 -2.3102871 3 O -2.7320435 0.1790874 0.1573052 0.2344545 -2.3872089 -0.0124359 0.2822935 -0.0655608 -2.3102871 4 O -2.3102871 -0.2822935 -0.0655608 -0.1573052 -2.7320435 -0.1790874 -0.0124359 -0.2344545 -2.3872089 5 O -2.3872089 -0.0124359 -0.2344545 -0.0655608 -2.3102871 -0.2822935 -0.1790874 -0.1573052 -2.7320435 6 O -2.3872089 0.0124359 -0.2344545 0.0655608 -2.3102871 0.2822935 -0.1790874 0.1573052 -2.7320435 7 O -2.3102871 -0.2822935 0.0655608 -0.1573052 -2.7320435 0.1790874 0.0124359 0.2344545 -2.3872089 8 O -2.3872089 -0.0124359 0.2344545 -0.0655608 -2.3102871 0.2822935 0.1790874 0.1573052 -2.7320435 9 O -2.3102871 0.2822935 0.0655608 0.1573052 -2.7320435 -0.1790874 0.0124359 -0.2344545 -2.3872089 10 O -2.3872089 0.0124359 0.2344545 0.0655608 -2.3102871 -0.2822935 0.1790874 -0.1573052 -2.7320435 11 O -2.3102871 0.2822935 -0.0655608 0.1573052 -2.7320435 0.1790874 -0.0124359 0.2344545 -2.3872089 12 O -2.7320435 -0.1790874 -0.1573052 -0.2344545 -2.3872089 -0.0124359 -0.2822935 -0.0655608 -2.3102871 13 O -2.7320435 -0.1790874 0.1573052 -0.2344545 -2.3872089 0.0124359 0.2822935 0.0655608 -2.3102871 14 O -2.7320435 0.1790874 -0.1573052 0.2344545 -2.3872089 0.0124359 -0.2822935 0.0655608 -2.3102871 15 O -2.7320435 0.1790874 0.1573052 0.2344545 -2.3872089 -0.0124359 0.2822935 -0.0655608 -2.3102871 16 O -2.3102871 -0.2822935 -0.0655608 -0.1573052 -2.7320435 -0.1790874 -0.0124359 -0.2344545 -2.3872089 17 O -2.7320435 -0.1790874 -0.1573052 -0.2344545 -2.3872089 -0.0124359 -0.2822935 -0.0655608 -2.3102871 18 O -2.3102871 0.2822935 -0.0655608 0.1573052 -2.7320435 0.1790874 -0.0124359 0.2344545 -2.3872089 19 O -2.3872089 0.0124359 0.2344545 0.0655608 -2.3102871 -0.2822935 0.1790874 -0.1573052 -2.7320435 20 O -2.3102871 0.2822935 0.0655608 0.1573052 -2.7320435 -0.1790874 0.0124359 -0.2344545 -2.3872089 21 O -2.3872089 -0.0124359 0.2344545 -0.0655608 -2.3102871 0.2822935 0.1790874 0.1573052 -2.7320435 22 O -2.3102871 -0.2822935 0.0655608 -0.1573052 -2.7320435 0.1790874 0.0124359 0.2344545 -2.3872089 23 O -2.3872089 0.0124359 -0.2344545 0.0655608 -2.3102871 0.2822935 -0.1790874 0.1573052 -2.7320435 24 O -2.3872089 -0.0124359 -0.2344545 -0.0655608 -2.3102871 -0.2822935 -0.1790874 -0.1573052 -2.7320435 25 Dy 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 26 Dy 3.9497301 0.0000000 0.4220030 0.0000000 3.4816767 0.0000000 0.3757030 0.0000000 3.5644315 27 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 28 Dy 3.9497301 0.0000000 -0.4220030 0.0000000 3.4816767 0.0000000 -0.3757030 0.0000000 3.5644315 29 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 30 Dy 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 31 Dy 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 32 Dy 3.9497301 0.0000000 0.4220030 0.0000000 3.4816767 0.0000000 0.3757030 0.0000000 3.5644315 33 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 34 Dy 3.9497301 0.0000000 -0.4220030 0.0000000 3.4816767 0.0000000 -0.3757030 0.0000000 3.5644315 35 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 36 Dy 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 37 Dy 3.8632407 -0.5155131 0.4738186 -0.4738186 3.8632407 0.5155131 0.5155131 0.4738186 3.8632407 38 Dy 3.8632407 0.5155131 0.4738186 0.4738186 3.8632407 -0.5155131 0.5155131 -0.4738186 3.8632407 39 Dy 3.8632407 0.5155131 -0.4738186 0.4738186 3.8632407 0.5155131 -0.5155131 0.4738186 3.8632407 40 Dy 3.8632407 -0.5155131 -0.4738186 -0.4738186 3.8632407 -0.5155131 -0.5155131 -0.4738186 3.8632407 ---------------------------------------------------------------------------- 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: 0.641 Solver_block: 200 / 240 - Time: 0.452 Solver_block: 240 / 240 - Time: 0.215 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.335 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:07:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:07:44]------------------------- 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 -5.271217345000000 5.271217345000000 5.271217345000000 b 5.271217345000000 -5.271217345000000 5.271217345000000 c 5.271217345000000 5.271217345000000 -5.271217345000000 Atomic positions (fractional): 1 O 0.73967996793905 0.01142777076374 0.46929359209450 15.999 2 O 0.76032003206095 0.22961362415546 0.27174780282469 15.999 3 O 0.45786582133077 0.48857222923626 0.22825219717531 15.999 4 O 0.03070640790550 0.04213417866923 0.27038637584454 15.999 5 O 0.27038637584454 0.03070640790550 0.04213417866923 15.999 6 O 0.01142777076374 0.46929359209450 0.73967996793905 15.999 7 O 0.27174780282469 0.76032003206095 0.22961362415546 15.999 8 O 0.48857222923626 0.22825219717531 0.45786582133077 15.999 9 O 0.46929359209450 0.73967996793905 0.01142777076374 15.999 10 O 0.22961362415546 0.27174780282469 0.76032003206095 15.999 11 O 0.22825219717531 0.45786582133077 0.48857222923626 15.999 12 O 0.04213417866923 0.27038637584454 0.03070640790550 15.999 13 O 0.26032003206095 0.98857222923626 0.53070640790550 15.999 14 O 0.23967996793905 0.77038637584454 0.72825219717531 15.999 15 O 0.54213417866923 0.51142777076374 0.77174780282469 15.999 16 O 0.96929359209450 0.95786582133077 0.72961362415546 15.999 17 O 0.95786582133077 0.72961362415546 0.96929359209450 15.999 18 O 0.77174780282469 0.54213417866923 0.51142777076374 15.999 19 O 0.77038637584454 0.72825219717531 0.23967996793905 15.999 20 O 0.53070640790550 0.26032003206095 0.98857222923626 15.999 21 O 0.51142777076374 0.77174780282469 0.54213417866923 15.999 22 O 0.72825219717531 0.23967996793905 0.77038637584454 15.999 23 O 0.98857222923626 0.53070640790550 0.26032003206095 15.999 24 O 0.72961362415546 0.96929359209450 0.95786582133077 15.999 25 Dy 0.03263223286399 0.78263223286399 0.25000000000000 162.500 26 Dy 0.71736776713601 0.75000000000000 0.46736776713601 162.500 27 Dy 0.75000000000000 0.46736776713601 0.71736776713601 162.500 28 Dy 0.78263223286399 0.25000000000000 0.03263223286399 162.500 29 Dy 0.25000000000000 0.03263223286399 0.78263223286399 162.500 30 Dy 0.46736776713601 0.71736776713601 0.75000000000000 162.500 31 Dy 0.96736776713601 0.21736776713601 0.75000000000000 162.500 32 Dy 0.28263223286399 0.25000000000000 0.53263223286399 162.500 33 Dy 0.25000000000000 0.53263223286399 0.28263223286399 162.500 34 Dy 0.21736776713601 0.75000000000000 0.96736776713601 162.500 35 Dy 0.75000000000000 0.96736776713601 0.21736776713601 162.500 36 Dy 0.53263223286399 0.28263223286399 0.25000000000000 162.500 37 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 38 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 39 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 40 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.542434690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.542434690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.542434690000000 Atomic positions (fractional): 1 O 0.37052069745960 0.09877289463491 0.64090707330414 15.999 > 1 2 O 0.37052069745960 0.90122710536509 0.85909292669586 15.999 > 2 3 O 0.12947930254040 0.09877289463491 0.35909292669586 15.999 > 3 4 O 0.14090707330414 0.12947930254040 0.90122710536509 15.999 > 4 5 O 0.40122710536509 0.64090707330414 0.62947930254040 15.999 > 5 6 O 0.59877289463491 0.14090707330414 0.87052069745960 15.999 > 6 7 O 0.35909292669586 0.87052069745960 0.40122710536509 15.999 > 7 8 O 0.59877289463491 0.85909292669586 0.62947930254040 15.999 > 8 9 O 0.14090707330414 0.87052069745960 0.59877289463491 15.999 > 9 10 O 0.40122710536509 0.35909292669586 0.87052069745960 15.999 > 10 11 O 0.35909292669586 0.12947930254040 0.09877289463491 15.999 > 11 12 O 0.12947930254040 0.90122710536509 0.14090707330414 15.999 > 12 13 O 0.12947930254040 0.40122710536509 0.85909292669586 15.999 > 13 14 O 0.12947930254040 0.59877289463491 0.64090707330414 15.999 > 14 15 O 0.37052069745960 0.40122710536509 0.14090707330414 15.999 > 15 16 O 0.35909292669586 0.37052069745960 0.59877289463491 15.999 > 16 17 O 0.37052069745960 0.59877289463491 0.35909292669586 15.999 > 17 18 O 0.14090707330414 0.37052069745960 0.40122710536509 15.999 > 18 19 O 0.09877289463491 0.14090707330414 0.62947930254040 15.999 > 19 20 O 0.35909292669586 0.62947930254040 0.90122710536509 15.999 > 20 21 O 0.90122710536509 0.64090707330414 0.87052069745960 15.999 > 21 22 O 0.14090707330414 0.62947930254040 0.09877289463491 15.999 > 22 23 O 0.90122710536509 0.35909292669586 0.62947930254040 15.999 > 23 24 O 0.09877289463491 0.85909292669586 0.87052069745960 15.999 > 24 25 O 0.87052069745960 0.59877289463491 0.14090707330414 15.999 > 1 26 O 0.87052069745960 0.40122710536509 0.35909292669586 15.999 > 2 27 O 0.62947930254040 0.59877289463491 0.85909292669586 15.999 > 3 28 O 0.64090707330414 0.62947930254040 0.40122710536509 15.999 > 4 29 O 0.90122710536509 0.14090707330414 0.12947930254040 15.999 > 5 30 O 0.09877289463491 0.64090707330414 0.37052069745960 15.999 > 6 31 O 0.85909292669586 0.37052069745960 0.90122710536509 15.999 > 7 32 O 0.09877289463491 0.35909292669586 0.12947930254040 15.999 > 8 33 O 0.64090707330414 0.37052069745960 0.09877289463491 15.999 > 9 34 O 0.90122710536509 0.85909292669586 0.37052069745960 15.999 > 10 35 O 0.85909292669586 0.62947930254040 0.59877289463491 15.999 > 11 36 O 0.62947930254040 0.40122710536509 0.64090707330414 15.999 > 12 37 O 0.62947930254040 0.90122710536509 0.35909292669586 15.999 > 13 38 O 0.62947930254040 0.09877289463491 0.14090707330414 15.999 > 14 39 O 0.87052069745960 0.90122710536509 0.64090707330414 15.999 > 15 40 O 0.85909292669586 0.87052069745960 0.09877289463491 15.999 > 16 41 O 0.87052069745960 0.09877289463491 0.85909292669586 15.999 > 17 42 O 0.64090707330414 0.87052069745960 0.90122710536509 15.999 > 18 43 O 0.59877289463491 0.64090707330414 0.12947930254040 15.999 > 19 44 O 0.85909292669586 0.12947930254040 0.40122710536509 15.999 > 20 45 O 0.40122710536509 0.14090707330414 0.37052069745960 15.999 > 21 46 O 0.64090707330414 0.12947930254040 0.59877289463491 15.999 > 22 47 O 0.40122710536509 0.85909292669586 0.12947930254040 15.999 > 23 48 O 0.59877289463491 0.35909292669586 0.37052069745960 15.999 > 24 49 Dy 0.00000000000000 0.25000000000000 0.78263223286399 162.500 > 49 50 Dy 0.25000000000000 0.21736776713601 0.50000000000000 162.500 > 50 51 Dy 0.71736776713601 0.00000000000000 0.75000000000000 162.500 > 51 52 Dy 0.75000000000000 0.28263223286399 0.50000000000000 162.500 > 52 53 Dy 0.28263223286399 0.50000000000000 0.75000000000000 162.500 > 53 54 Dy 0.50000000000000 0.25000000000000 0.21736776713601 162.500 > 54 55 Dy 0.50000000000000 0.25000000000000 0.71736776713601 162.500 > 55 56 Dy 0.25000000000000 0.28263223286399 0.00000000000000 162.500 > 56 57 Dy 0.78263223286399 0.50000000000000 0.75000000000000 162.500 > 57 58 Dy 0.75000000000000 0.21736776713601 0.00000000000000 162.500 > 58 59 Dy 0.21736776713601 0.00000000000000 0.75000000000000 162.500 > 59 60 Dy 0.00000000000000 0.25000000000000 0.28263223286399 162.500 > 60 61 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 61 62 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 62 63 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 63 64 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 64 65 Dy 0.50000000000000 0.75000000000000 0.28263223286399 162.500 > 49 66 Dy 0.75000000000000 0.71736776713601 0.00000000000000 162.500 > 50 67 Dy 0.21736776713601 0.50000000000000 0.25000000000000 162.500 > 51 68 Dy 0.25000000000000 0.78263223286399 0.00000000000000 162.500 > 52 69 Dy 0.78263223286399 0.00000000000000 0.25000000000000 162.500 > 53 70 Dy 0.00000000000000 0.75000000000000 0.71736776713601 162.500 > 54 71 Dy 0.00000000000000 0.75000000000000 0.21736776713601 162.500 > 55 72 Dy 0.75000000000000 0.78263223286399 0.50000000000000 162.500 > 56 73 Dy 0.28263223286399 0.00000000000000 0.25000000000000 162.500 > 57 74 Dy 0.25000000000000 0.71736776713601 0.50000000000000 162.500 > 58 75 Dy 0.71736776713601 0.50000000000000 0.25000000000000 162.500 > 59 76 Dy 0.50000000000000 0.75000000000000 0.78263223286399 162.500 > 60 77 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 61 78 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 62 79 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 63 80 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1257038 0.0000000 0.0000000 0.0000000 4.1257038 0.0000000 0.0000000 0.0000000 4.1257038 -------------------------- Born effective charges -------------------------- 1 O -2.7320435 -0.1790874 0.1573052 -0.2344545 -2.3872089 0.0124359 0.2822935 0.0655608 -2.3102871 2 O -2.7320435 0.1790874 -0.1573052 0.2344545 -2.3872089 0.0124359 -0.2822935 0.0655608 -2.3102871 3 O -2.7320435 0.1790874 0.1573052 0.2344545 -2.3872089 -0.0124359 0.2822935 -0.0655608 -2.3102871 4 O -2.3102871 -0.2822935 -0.0655608 -0.1573052 -2.7320435 -0.1790874 -0.0124359 -0.2344545 -2.3872089 5 O -2.3872089 -0.0124359 -0.2344545 -0.0655608 -2.3102871 -0.2822935 -0.1790874 -0.1573052 -2.7320435 6 O -2.3872089 0.0124359 -0.2344545 0.0655608 -2.3102871 0.2822935 -0.1790874 0.1573052 -2.7320435 7 O -2.3102871 -0.2822935 0.0655608 -0.1573052 -2.7320435 0.1790874 0.0124359 0.2344545 -2.3872089 8 O -2.3872089 -0.0124359 0.2344545 -0.0655608 -2.3102871 0.2822935 0.1790874 0.1573052 -2.7320435 9 O -2.3102871 0.2822935 0.0655608 0.1573052 -2.7320435 -0.1790874 0.0124359 -0.2344545 -2.3872089 10 O -2.3872089 0.0124359 0.2344545 0.0655608 -2.3102871 -0.2822935 0.1790874 -0.1573052 -2.7320435 11 O -2.3102871 0.2822935 -0.0655608 0.1573052 -2.7320435 0.1790874 -0.0124359 0.2344545 -2.3872089 12 O -2.7320435 -0.1790874 -0.1573052 -0.2344545 -2.3872089 -0.0124359 -0.2822935 -0.0655608 -2.3102871 13 O -2.7320435 -0.1790874 0.1573052 -0.2344545 -2.3872089 0.0124359 0.2822935 0.0655608 -2.3102871 14 O -2.7320435 0.1790874 -0.1573052 0.2344545 -2.3872089 0.0124359 -0.2822935 0.0655608 -2.3102871 15 O -2.7320435 0.1790874 0.1573052 0.2344545 -2.3872089 -0.0124359 0.2822935 -0.0655608 -2.3102871 16 O -2.3102871 -0.2822935 -0.0655608 -0.1573052 -2.7320435 -0.1790874 -0.0124359 -0.2344545 -2.3872089 17 O -2.7320435 -0.1790874 -0.1573052 -0.2344545 -2.3872089 -0.0124359 -0.2822935 -0.0655608 -2.3102871 18 O -2.3102871 0.2822935 -0.0655608 0.1573052 -2.7320435 0.1790874 -0.0124359 0.2344545 -2.3872089 19 O -2.3872089 0.0124359 0.2344545 0.0655608 -2.3102871 -0.2822935 0.1790874 -0.1573052 -2.7320435 20 O -2.3102871 0.2822935 0.0655608 0.1573052 -2.7320435 -0.1790874 0.0124359 -0.2344545 -2.3872089 21 O -2.3872089 -0.0124359 0.2344545 -0.0655608 -2.3102871 0.2822935 0.1790874 0.1573052 -2.7320435 22 O -2.3102871 -0.2822935 0.0655608 -0.1573052 -2.7320435 0.1790874 0.0124359 0.2344545 -2.3872089 23 O -2.3872089 0.0124359 -0.2344545 0.0655608 -2.3102871 0.2822935 -0.1790874 0.1573052 -2.7320435 24 O -2.3872089 -0.0124359 -0.2344545 -0.0655608 -2.3102871 -0.2822935 -0.1790874 -0.1573052 -2.7320435 25 Dy 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 26 Dy 3.9497301 0.0000000 0.4220030 0.0000000 3.4816767 0.0000000 0.3757030 0.0000000 3.5644315 27 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 28 Dy 3.9497301 0.0000000 -0.4220030 0.0000000 3.4816767 0.0000000 -0.3757030 0.0000000 3.5644315 29 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 30 Dy 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 31 Dy 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 32 Dy 3.9497301 0.0000000 0.4220030 0.0000000 3.4816767 0.0000000 0.3757030 0.0000000 3.5644315 33 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 34 Dy 3.9497301 0.0000000 -0.4220030 0.0000000 3.4816767 0.0000000 -0.3757030 0.0000000 3.5644315 35 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 36 Dy 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 37 Dy 3.8632407 -0.5155131 0.4738186 -0.4738186 3.8632407 0.5155131 0.5155131 0.4738186 3.8632407 38 Dy 3.8632407 0.5155131 0.4738186 0.4738186 3.8632407 -0.5155131 0.5155131 -0.4738186 3.8632407 39 Dy 3.8632407 0.5155131 -0.4738186 0.4738186 3.8632407 0.5155131 -0.5155131 0.4738186 3.8632407 40 Dy 3.8632407 -0.5155131 -0.4738186 -0.4738186 3.8632407 -0.5155131 -0.5155131 -0.4738186 3.8632407 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:07:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:07:55]------------------------- 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 -5.271217345000000 5.271217345000000 5.271217345000000 b 5.271217345000000 -5.271217345000000 5.271217345000000 c 5.271217345000000 5.271217345000000 -5.271217345000000 Atomic positions (fractional): 1 O 0.73967996793905 0.01142777076374 0.46929359209450 15.999 2 O 0.76032003206095 0.22961362415546 0.27174780282469 15.999 3 O 0.45786582133077 0.48857222923626 0.22825219717531 15.999 4 O 0.03070640790550 0.04213417866923 0.27038637584454 15.999 5 O 0.27038637584454 0.03070640790550 0.04213417866923 15.999 6 O 0.01142777076374 0.46929359209450 0.73967996793905 15.999 7 O 0.27174780282469 0.76032003206095 0.22961362415546 15.999 8 O 0.48857222923626 0.22825219717531 0.45786582133077 15.999 9 O 0.46929359209450 0.73967996793905 0.01142777076374 15.999 10 O 0.22961362415546 0.27174780282469 0.76032003206095 15.999 11 O 0.22825219717531 0.45786582133077 0.48857222923626 15.999 12 O 0.04213417866923 0.27038637584454 0.03070640790550 15.999 13 O 0.26032003206095 0.98857222923626 0.53070640790550 15.999 14 O 0.23967996793905 0.77038637584454 0.72825219717531 15.999 15 O 0.54213417866923 0.51142777076374 0.77174780282469 15.999 16 O 0.96929359209450 0.95786582133077 0.72961362415546 15.999 17 O 0.95786582133077 0.72961362415546 0.96929359209450 15.999 18 O 0.77174780282469 0.54213417866923 0.51142777076374 15.999 19 O 0.77038637584454 0.72825219717531 0.23967996793905 15.999 20 O 0.53070640790550 0.26032003206095 0.98857222923626 15.999 21 O 0.51142777076374 0.77174780282469 0.54213417866923 15.999 22 O 0.72825219717531 0.23967996793905 0.77038637584454 15.999 23 O 0.98857222923626 0.53070640790550 0.26032003206095 15.999 24 O 0.72961362415546 0.96929359209450 0.95786582133077 15.999 25 Dy 0.03263223286399 0.78263223286399 0.25000000000000 162.500 26 Dy 0.71736776713601 0.75000000000000 0.46736776713601 162.500 27 Dy 0.75000000000000 0.46736776713601 0.71736776713601 162.500 28 Dy 0.78263223286399 0.25000000000000 0.03263223286399 162.500 29 Dy 0.25000000000000 0.03263223286399 0.78263223286399 162.500 30 Dy 0.46736776713601 0.71736776713601 0.75000000000000 162.500 31 Dy 0.96736776713601 0.21736776713601 0.75000000000000 162.500 32 Dy 0.28263223286399 0.25000000000000 0.53263223286399 162.500 33 Dy 0.25000000000000 0.53263223286399 0.28263223286399 162.500 34 Dy 0.21736776713601 0.75000000000000 0.96736776713601 162.500 35 Dy 0.75000000000000 0.96736776713601 0.21736776713601 162.500 36 Dy 0.53263223286399 0.28263223286399 0.25000000000000 162.500 37 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 38 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 39 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 40 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.542434690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.542434690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.542434690000000 Atomic positions (fractional): 1 O 0.37052069745960 0.09877289463491 0.64090707330414 15.999 > 1 2 O 0.37052069745960 0.90122710536509 0.85909292669586 15.999 > 2 3 O 0.12947930254040 0.09877289463491 0.35909292669586 15.999 > 3 4 O 0.14090707330414 0.12947930254040 0.90122710536509 15.999 > 4 5 O 0.40122710536509 0.64090707330414 0.62947930254040 15.999 > 5 6 O 0.59877289463491 0.14090707330414 0.87052069745960 15.999 > 6 7 O 0.35909292669586 0.87052069745960 0.40122710536509 15.999 > 7 8 O 0.59877289463491 0.85909292669586 0.62947930254040 15.999 > 8 9 O 0.14090707330414 0.87052069745960 0.59877289463491 15.999 > 9 10 O 0.40122710536509 0.35909292669586 0.87052069745960 15.999 > 10 11 O 0.35909292669586 0.12947930254040 0.09877289463491 15.999 > 11 12 O 0.12947930254040 0.90122710536509 0.14090707330414 15.999 > 12 13 O 0.12947930254040 0.40122710536509 0.85909292669586 15.999 > 13 14 O 0.12947930254040 0.59877289463491 0.64090707330414 15.999 > 14 15 O 0.37052069745960 0.40122710536509 0.14090707330414 15.999 > 15 16 O 0.35909292669586 0.37052069745960 0.59877289463491 15.999 > 16 17 O 0.37052069745960 0.59877289463491 0.35909292669586 15.999 > 17 18 O 0.14090707330414 0.37052069745960 0.40122710536509 15.999 > 18 19 O 0.09877289463491 0.14090707330414 0.62947930254040 15.999 > 19 20 O 0.35909292669586 0.62947930254040 0.90122710536509 15.999 > 20 21 O 0.90122710536509 0.64090707330414 0.87052069745960 15.999 > 21 22 O 0.14090707330414 0.62947930254040 0.09877289463491 15.999 > 22 23 O 0.90122710536509 0.35909292669586 0.62947930254040 15.999 > 23 24 O 0.09877289463491 0.85909292669586 0.87052069745960 15.999 > 24 25 O 0.87052069745960 0.59877289463491 0.14090707330414 15.999 > 1 26 O 0.87052069745960 0.40122710536509 0.35909292669586 15.999 > 2 27 O 0.62947930254040 0.59877289463491 0.85909292669586 15.999 > 3 28 O 0.64090707330414 0.62947930254040 0.40122710536509 15.999 > 4 29 O 0.90122710536509 0.14090707330414 0.12947930254040 15.999 > 5 30 O 0.09877289463491 0.64090707330414 0.37052069745960 15.999 > 6 31 O 0.85909292669586 0.37052069745960 0.90122710536509 15.999 > 7 32 O 0.09877289463491 0.35909292669586 0.12947930254040 15.999 > 8 33 O 0.64090707330414 0.37052069745960 0.09877289463491 15.999 > 9 34 O 0.90122710536509 0.85909292669586 0.37052069745960 15.999 > 10 35 O 0.85909292669586 0.62947930254040 0.59877289463491 15.999 > 11 36 O 0.62947930254040 0.40122710536509 0.64090707330414 15.999 > 12 37 O 0.62947930254040 0.90122710536509 0.35909292669586 15.999 > 13 38 O 0.62947930254040 0.09877289463491 0.14090707330414 15.999 > 14 39 O 0.87052069745960 0.90122710536509 0.64090707330414 15.999 > 15 40 O 0.85909292669586 0.87052069745960 0.09877289463491 15.999 > 16 41 O 0.87052069745960 0.09877289463491 0.85909292669586 15.999 > 17 42 O 0.64090707330414 0.87052069745960 0.90122710536509 15.999 > 18 43 O 0.59877289463491 0.64090707330414 0.12947930254040 15.999 > 19 44 O 0.85909292669586 0.12947930254040 0.40122710536509 15.999 > 20 45 O 0.40122710536509 0.14090707330414 0.37052069745960 15.999 > 21 46 O 0.64090707330414 0.12947930254040 0.59877289463491 15.999 > 22 47 O 0.40122710536509 0.85909292669586 0.12947930254040 15.999 > 23 48 O 0.59877289463491 0.35909292669586 0.37052069745960 15.999 > 24 49 Dy 0.00000000000000 0.25000000000000 0.78263223286399 162.500 > 49 50 Dy 0.25000000000000 0.21736776713601 0.50000000000000 162.500 > 50 51 Dy 0.71736776713601 0.00000000000000 0.75000000000000 162.500 > 51 52 Dy 0.75000000000000 0.28263223286399 0.50000000000000 162.500 > 52 53 Dy 0.28263223286399 0.50000000000000 0.75000000000000 162.500 > 53 54 Dy 0.50000000000000 0.25000000000000 0.21736776713601 162.500 > 54 55 Dy 0.50000000000000 0.25000000000000 0.71736776713601 162.500 > 55 56 Dy 0.25000000000000 0.28263223286399 0.00000000000000 162.500 > 56 57 Dy 0.78263223286399 0.50000000000000 0.75000000000000 162.500 > 57 58 Dy 0.75000000000000 0.21736776713601 0.00000000000000 162.500 > 58 59 Dy 0.21736776713601 0.00000000000000 0.75000000000000 162.500 > 59 60 Dy 0.00000000000000 0.25000000000000 0.28263223286399 162.500 > 60 61 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 61 62 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 62 63 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 63 64 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 64 65 Dy 0.50000000000000 0.75000000000000 0.28263223286399 162.500 > 49 66 Dy 0.75000000000000 0.71736776713601 0.00000000000000 162.500 > 50 67 Dy 0.21736776713601 0.50000000000000 0.25000000000000 162.500 > 51 68 Dy 0.25000000000000 0.78263223286399 0.00000000000000 162.500 > 52 69 Dy 0.78263223286399 0.00000000000000 0.25000000000000 162.500 > 53 70 Dy 0.00000000000000 0.75000000000000 0.71736776713601 162.500 > 54 71 Dy 0.00000000000000 0.75000000000000 0.21736776713601 162.500 > 55 72 Dy 0.75000000000000 0.78263223286399 0.50000000000000 162.500 > 56 73 Dy 0.28263223286399 0.00000000000000 0.25000000000000 162.500 > 57 74 Dy 0.25000000000000 0.71736776713601 0.50000000000000 162.500 > 58 75 Dy 0.71736776713601 0.50000000000000 0.25000000000000 162.500 > 59 76 Dy 0.50000000000000 0.75000000000000 0.78263223286399 162.500 > 60 77 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 61 78 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 62 79 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 63 80 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1257038 0.0000000 0.0000000 0.0000000 4.1257038 0.0000000 0.0000000 0.0000000 4.1257038 -------------------------- Born effective charges -------------------------- 1 O -2.7320435 -0.1790874 0.1573052 -0.2344545 -2.3872089 0.0124359 0.2822935 0.0655608 -2.3102871 2 O -2.7320435 0.1790874 -0.1573052 0.2344545 -2.3872089 0.0124359 -0.2822935 0.0655608 -2.3102871 3 O -2.7320435 0.1790874 0.1573052 0.2344545 -2.3872089 -0.0124359 0.2822935 -0.0655608 -2.3102871 4 O -2.3102871 -0.2822935 -0.0655608 -0.1573052 -2.7320435 -0.1790874 -0.0124359 -0.2344545 -2.3872089 5 O -2.3872089 -0.0124359 -0.2344545 -0.0655608 -2.3102871 -0.2822935 -0.1790874 -0.1573052 -2.7320435 6 O -2.3872089 0.0124359 -0.2344545 0.0655608 -2.3102871 0.2822935 -0.1790874 0.1573052 -2.7320435 7 O -2.3102871 -0.2822935 0.0655608 -0.1573052 -2.7320435 0.1790874 0.0124359 0.2344545 -2.3872089 8 O -2.3872089 -0.0124359 0.2344545 -0.0655608 -2.3102871 0.2822935 0.1790874 0.1573052 -2.7320435 9 O -2.3102871 0.2822935 0.0655608 0.1573052 -2.7320435 -0.1790874 0.0124359 -0.2344545 -2.3872089 10 O -2.3872089 0.0124359 0.2344545 0.0655608 -2.3102871 -0.2822935 0.1790874 -0.1573052 -2.7320435 11 O -2.3102871 0.2822935 -0.0655608 0.1573052 -2.7320435 0.1790874 -0.0124359 0.2344545 -2.3872089 12 O -2.7320435 -0.1790874 -0.1573052 -0.2344545 -2.3872089 -0.0124359 -0.2822935 -0.0655608 -2.3102871 13 O -2.7320435 -0.1790874 0.1573052 -0.2344545 -2.3872089 0.0124359 0.2822935 0.0655608 -2.3102871 14 O -2.7320435 0.1790874 -0.1573052 0.2344545 -2.3872089 0.0124359 -0.2822935 0.0655608 -2.3102871 15 O -2.7320435 0.1790874 0.1573052 0.2344545 -2.3872089 -0.0124359 0.2822935 -0.0655608 -2.3102871 16 O -2.3102871 -0.2822935 -0.0655608 -0.1573052 -2.7320435 -0.1790874 -0.0124359 -0.2344545 -2.3872089 17 O -2.7320435 -0.1790874 -0.1573052 -0.2344545 -2.3872089 -0.0124359 -0.2822935 -0.0655608 -2.3102871 18 O -2.3102871 0.2822935 -0.0655608 0.1573052 -2.7320435 0.1790874 -0.0124359 0.2344545 -2.3872089 19 O -2.3872089 0.0124359 0.2344545 0.0655608 -2.3102871 -0.2822935 0.1790874 -0.1573052 -2.7320435 20 O -2.3102871 0.2822935 0.0655608 0.1573052 -2.7320435 -0.1790874 0.0124359 -0.2344545 -2.3872089 21 O -2.3872089 -0.0124359 0.2344545 -0.0655608 -2.3102871 0.2822935 0.1790874 0.1573052 -2.7320435 22 O -2.3102871 -0.2822935 0.0655608 -0.1573052 -2.7320435 0.1790874 0.0124359 0.2344545 -2.3872089 23 O -2.3872089 0.0124359 -0.2344545 0.0655608 -2.3102871 0.2822935 -0.1790874 0.1573052 -2.7320435 24 O -2.3872089 -0.0124359 -0.2344545 -0.0655608 -2.3102871 -0.2822935 -0.1790874 -0.1573052 -2.7320435 25 Dy 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 26 Dy 3.9497301 0.0000000 0.4220030 0.0000000 3.4816767 0.0000000 0.3757030 0.0000000 3.5644315 27 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 28 Dy 3.9497301 0.0000000 -0.4220030 0.0000000 3.4816767 0.0000000 -0.3757030 0.0000000 3.5644315 29 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 30 Dy 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 31 Dy 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 32 Dy 3.9497301 0.0000000 0.4220030 0.0000000 3.4816767 0.0000000 0.3757030 0.0000000 3.5644315 33 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 34 Dy 3.9497301 0.0000000 -0.4220030 0.0000000 3.4816767 0.0000000 -0.3757030 0.0000000 3.5644315 35 Dy 3.4816767 0.0000000 0.0000000 0.0000000 3.5644315 -0.3757030 0.0000000 -0.4220030 3.9497301 36 Dy 3.5644315 0.3757030 0.0000000 0.4220030 3.9497301 0.0000000 0.0000000 0.0000000 3.4816767 37 Dy 3.8632407 -0.5155131 0.4738186 -0.4738186 3.8632407 0.5155131 0.5155131 0.4738186 3.8632407 38 Dy 3.8632407 0.5155131 0.4738186 0.4738186 3.8632407 -0.5155131 0.5155131 -0.4738186 3.8632407 39 Dy 3.8632407 0.5155131 -0.4738186 0.4738186 3.8632407 0.5155131 -0.5155131 0.4738186 3.8632407 40 Dy 3.8632407 -0.5155131 -0.4738186 -0.4738186 3.8632407 -0.5155131 -0.5155131 -0.4738186 3.8632407 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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: 0.50, Number of G-points: 321, Lambda: 0.11 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 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 2.424 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 5.207 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 8.385 ( 0.000 0.000 0.000) 0.000 8.385 ( 0.000 0.000 0.000) 0.000 8.385 ( 0.000 0.000 0.000) 0.000 9.075 ( 0.000 0.000 0.000) 0.000 9.296 ( 0.000 0.000 0.000) 0.000 9.296 ( 0.000 0.000 0.000) 0.000 9.296 ( 0.000 0.000 0.000) 0.000 9.441 ( 0.000 0.000 0.000) 0.000 9.441 ( 0.000 0.000 0.000) 0.000 9.441 ( 0.000 0.000 0.000) 0.000 9.602 ( 0.000 0.000 0.000) 0.000 9.602 ( 0.000 0.000 0.000) 0.000 9.602 ( 0.000 0.000 0.000) 0.000 9.753 ( 0.000 0.000 0.000) 0.000 9.753 ( 0.000 0.000 0.000) 0.000 9.753 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 9.947 ( 0.000 0.000 0.000) 0.000 10.381 ( 0.000 0.000 0.000) 0.000 10.381 ( 0.000 0.000 0.000) 0.000 10.412 ( 0.000 0.000 0.000) 0.000 10.412 ( 0.000 0.000 0.000) 0.000 10.412 ( 0.000 0.000 0.000) 0.000 10.570 ( 0.000 0.000 0.000) 0.000 10.570 ( 0.000 0.000 0.000) 0.000 10.570 ( 0.000 0.000 0.000) 0.000 10.754 ( 0.000 0.000 0.000) 0.000 10.754 ( 0.000 0.000 0.000) 0.000 10.754 ( 0.000 0.000 0.000) 0.000 10.917 ( 0.000 0.000 0.000) 0.000 11.489 ( 0.000 0.000 0.000) 0.000 11.489 ( 0.000 0.000 0.000) 0.000 11.489 ( 0.000 0.000 0.000) 0.000 11.623 ( 0.000 0.000 0.000) 0.000 11.623 ( 0.000 0.000 0.000) 0.000 11.674 ( 0.000 0.000 0.000) 0.000 11.674 ( 0.000 0.000 0.000) 0.000 11.837 ( 0.000 0.000 0.000) 0.000 11.837 ( 0.000 0.000 0.000) 0.000 11.837 ( 0.000 0.000 0.000) 0.000 12.041 ( 0.000 0.000 0.000) 0.000 12.041 ( 0.000 0.000 0.000) 0.000 12.041 ( 0.000 0.000 0.000) 0.000 12.581 ( 0.000 0.000 0.000) 0.000 12.960 ( 0.000 0.000 0.000) 0.000 12.960 ( 0.000 0.000 0.000) 0.000 12.960 ( 0.000 0.000 0.000) 0.000 13.239 ( 0.000 0.000 0.000) 0.000 13.588 ( 0.000 0.000 0.000) 0.000 13.588 ( 0.000 0.000 0.000) 0.000 13.588 ( 0.000 0.000 0.000) 0.000 13.999 ( 0.000 0.000 0.000) 0.000 13.999 ( 0.000 0.000 0.000) 0.000 13.999 ( 0.000 0.000 0.000) 0.000 14.362 ( 0.000 0.000 0.000) 0.000 14.362 ( 0.000 0.000 0.000) 0.000 14.362 ( 0.000 0.000 0.000) 0.000 15.042 ( 0.000 0.000 0.000) 0.000 15.767 ( 0.000 0.000 0.000) 0.000 15.767 ( 0.000 0.000 0.000) 0.000 15.767 ( 0.000 0.000 0.000) 0.000 16.512 ( 0.000 0.000 0.000) 0.000 16.512 ( 0.000 0.000 0.000) 0.000 16.512 ( 0.000 0.000 0.000) 0.000 16.888 ( 0.000 0.000 0.000) 0.000 17.079 ( 0.000 0.000 0.000) 0.000 17.079 ( 0.000 0.000 0.000) 0.000 17.359 ( 0.000 0.000 0.000) 0.000 17.359 ( 0.000 0.000 0.000) 0.000 17.589 ( 0.000 0.000 0.000) 0.000 17.589 ( 0.000 0.000 0.000) 0.000 17.589 ( 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.000 20.556 21.143) 29.488 0.615 ( -0.000 22.140 21.553) 30.898 0.993 ( -0.000 36.089 36.120) 51.060 2.410 ( 0.000 -1.993 -1.985) 2.813 2.583 ( 0.000 -2.453 -5.797) 6.294 2.597 ( 0.000 -3.236 -0.730) 3.317 2.636 ( -0.000 -0.423 0.993) 1.079 2.801 ( -0.000 1.757 0.282) 1.779 2.825 ( 0.000 -2.265 -0.866) 2.425 2.916 ( 0.000 -0.995 -1.078) 1.467 2.995 ( -0.000 1.702 0.644) 1.819 3.056 ( -0.000 3.602 4.322) 5.626 3.057 ( 0.000 5.257 -2.702) 5.911 3.070 ( -0.000 -0.608 8.949) 8.970 3.117 ( -0.000 7.314 5.578) 9.199 3.262 ( 0.000 -7.105 -11.835) 13.804 3.303 ( 0.000 -12.081 -3.802) 12.665 3.359 ( 0.000 -2.911 -6.088) 6.748 3.559 ( 0.000 -3.207 -4.414) 5.456 3.706 ( 0.000 -2.798 -2.789) 3.950 3.733 ( 0.000 -4.524 -1.740) 4.847 3.790 ( -0.000 1.602 0.752) 1.769 3.896 ( 0.000 -5.711 -4.721) 7.410 3.962 ( 0.000 3.790 -5.004) 6.277 3.987 ( -0.000 -1.840 0.557) 1.922 4.021 ( 0.000 -3.863 -2.585) 4.648 4.099 ( 0.000 -1.520 -0.992) 1.815 4.143 ( -0.000 -0.723 4.247) 4.308 4.263 ( 0.000 -4.840 -3.283) 5.848 4.393 ( 0.000 4.118 -2.833) 4.998 4.404 ( 0.000 7.180 -6.889) 9.950 4.422 ( -0.000 -8.908 7.570) 11.690 4.586 ( -0.000 9.684 10.266) 14.113 5.055 ( 0.000 -12.566 -13.656) 18.558 5.178 ( 0.000 -6.246 -2.748) 6.824 5.273 ( 0.000 -0.769 -6.226) 6.274 5.289 ( -0.000 -3.618 0.745) 3.694 5.423 ( 0.000 4.301 -1.440) 4.536 5.452 ( 0.000 5.896 -3.513) 6.864 5.457 ( -0.000 -2.979 2.089) 3.638 5.502 ( -0.000 -3.200 8.819) 9.381 5.573 ( -0.000 4.726 4.338) 6.415 5.650 ( -0.000 9.844 4.762) 10.935 5.689 ( -0.000 8.710 9.962) 13.233 5.715 ( -0.000 8.068 9.002) 12.088 6.575 ( 0.000 -3.234 -6.216) 7.007 6.579 ( 0.000 -6.166 -2.585) 6.686 6.598 ( 0.000 -2.749 -3.343) 4.328 8.356 ( 0.000 -1.380 -1.864) 2.320 8.444 ( -0.000 3.528 4.759) 5.924 8.989 ( 0.000 -0.903 -4.652) 4.739 9.091 ( -0.000 1.080 1.125) 1.559 9.206 ( 0.000 -5.371 -4.299) 6.880 9.235 ( 0.000 -4.380 -2.164) 4.885 9.338 ( 0.000 -3.876 -3.410) 5.163 9.385 ( 0.000 -6.927 -3.279) 7.664 9.486 ( 0.000 -8.776 -4.100) 9.686 9.500 ( -0.000 1.754 2.058) 2.705 9.516 ( 0.000 -1.478 -4.681) 4.908 9.630 ( 0.000 13.740 -4.414) 14.432 9.705 ( -0.000 -0.325 10.154) 10.159 9.772 ( -0.000 -3.829 1.181) 4.007 9.778 ( -0.000 3.586 0.449) 3.614 9.823 ( 0.000 -2.180 -5.616) 6.024 9.954 ( -0.000 -0.628 0.548) 0.833 10.134 ( -0.000 -0.042 2.237) 2.238 10.315 ( 0.000 -6.318 -4.182) 7.577 10.388 ( 0.000 0.768 -4.739) 4.801 10.419 ( -0.000 -2.403 4.819) 5.385 10.485 ( -0.000 6.368 3.232) 7.141 10.502 ( -0.000 5.914 4.826) 7.634 10.569 ( 0.000 2.763 -1.843) 3.321 10.609 ( -0.000 -1.842 4.923) 5.257 10.690 ( -0.000 9.301 6.166) 11.159 10.827 ( -0.000 7.565 2.229) 7.887 10.838 ( -0.000 2.609 9.058) 9.426 10.964 ( -0.000 3.028 3.017) 4.274 11.382 ( 0.000 -6.879 -7.862) 10.446 11.410 ( 0.000 -5.797 -3.487) 6.765 11.461 ( 0.000 -1.315 -2.845) 3.134 11.569 ( 0.000 -3.025 -2.824) 4.138 11.630 ( 0.000 0.101 -0.237) 0.258 11.683 ( -0.000 0.543 0.273) 0.607 11.705 ( -0.000 1.672 1.672) 2.365 11.837 ( 0.000 0.730 -2.134) 2.255 11.839 ( -0.000 -0.834 2.234) 2.384 11.896 ( -0.000 2.782 2.884) 4.007 11.992 ( 0.000 -1.397 0.057) 1.398 12.021 ( -0.000 -1.626 1.026) 1.922 12.024 ( 0.000 1.850 -2.084) 2.787 12.531 ( 0.000 -3.543 -3.540) 5.008 12.763 ( 0.000 -10.291 -10.198) 14.488 12.940 ( 0.000 -1.571 -0.675) 1.710 12.997 ( -0.000 2.819 1.492) 3.190 13.369 ( -0.000 5.413 5.625) 7.807 13.517 ( -0.000 1.053 0.680) 1.253 13.612 ( -0.000 -0.015 3.308) 3.308 13.631 ( -0.000 4.422 1.549) 4.685 13.977 ( 0.000 0.693 -3.816) 3.879 13.981 ( -0.000 -3.205 1.027) 3.366 14.028 ( -0.000 1.983 2.249) 2.998 14.308 ( 0.000 -1.918 -2.708) 3.319 14.345 ( 0.000 -3.190 0.347) 3.209 14.354 ( 0.000 0.755 -1.999) 2.137 15.047 ( -0.000 0.936 0.986) 1.359 15.641 ( 0.000 -2.943 -3.012) 4.211 15.757 ( 0.000 3.459 -4.324) 5.537 15.792 ( -0.000 -3.247 6.273) 7.063 15.881 ( -0.000 8.438 6.822) 10.851 16.513 ( 0.000 0.692 -0.465) 0.833 16.560 ( -0.000 2.627 3.739) 4.570 16.888 ( 0.000 -0.187 -0.167) 0.251 17.068 ( 0.000 -1.103 -0.165) 1.116 17.097 ( -0.000 1.732 0.624) 1.841 17.303 ( 0.000 -3.441 -3.565) 4.955 17.335 ( 0.000 -1.740 -1.515) 2.307 17.561 ( 0.000 -0.083 -3.513) 3.514 17.585 ( -0.000 -2.559 1.779) 3.117 17.630 ( -0.000 2.922 2.282) 3.708 17.881 ( -0.000 0.482 0.202) 0.522 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 20.488 21.216) 29.493 1.166 ( -0.000 18.951 18.323) 26.361 1.933 ( -0.000 32.143 32.210) 45.505 2.265 ( 0.000 -8.445 -8.701) 12.125 2.476 ( 0.000 -1.500 -4.120) 4.385 2.545 ( 0.000 -2.205 -0.896) 2.381 2.653 ( -0.000 -0.292 1.002) 1.043 2.716 ( 0.000 -12.822 -12.246) 17.730 2.803 ( -0.000 -1.296 0.660) 1.454 2.880 ( -0.000 3.471 -0.325) 3.486 2.943 ( 0.000 -10.154 -7.976) 12.912 2.967 ( 0.000 -2.583 -0.557) 2.642 3.129 ( 0.000 3.239 -0.809) 3.339 3.148 ( -0.000 -0.560 0.779) 0.959 3.170 ( -0.000 -2.993 4.930) 5.767 3.204 ( 0.000 7.509 -2.557) 7.932 3.308 ( -0.000 8.680 4.727) 9.884 3.348 ( -0.000 2.067 10.066) 10.276 3.372 ( 0.000 -7.080 -9.946) 12.209 3.576 ( 0.000 -4.864 -5.249) 7.156 3.642 ( 0.000 -3.442 -0.975) 3.578 3.786 ( 0.000 -2.413 -1.097) 2.651 3.834 ( -0.000 -0.277 0.077) 0.287 3.918 ( 0.000 5.065 -11.106) 12.206 3.948 ( 0.000 -1.767 -3.279) 3.725 3.954 ( 0.000 -3.810 -0.626) 3.861 4.028 ( -0.000 -9.111 2.374) 9.416 4.178 ( -0.000 -1.953 2.700) 3.332 4.246 ( -0.000 -6.308 7.702) 9.956 4.332 ( 0.000 1.505 -14.892) 14.968 4.393 ( 0.000 6.080 -5.770) 8.382 4.444 ( -0.000 0.297 7.902) 7.907 4.632 ( 0.000 -14.399 -15.616) 21.241 4.844 ( -0.000 6.656 9.784) 11.833 5.062 ( 0.000 -9.755 0.311) 9.760 5.206 ( 0.000 5.832 -9.008) 10.731 5.261 ( 0.000 -0.924 -0.602) 1.103 5.383 ( 0.000 -6.425 -1.965) 6.719 5.515 ( -0.000 6.954 2.202) 7.294 5.555 ( -0.000 6.922 4.867) 8.462 5.611 ( -0.000 -1.197 11.313) 11.376 5.695 ( -0.000 6.383 1.677) 6.599 5.847 ( -0.000 7.070 6.455) 9.574 5.918 ( -0.000 6.249 5.738) 8.483 5.935 ( -0.000 7.925 8.153) 11.370 6.397 ( 0.000 -5.227 -10.775) 11.976 6.418 ( 0.000 -10.598 -3.517) 11.166 6.479 ( 0.000 -4.847 -6.304) 7.953 8.333 ( -0.000 0.077 0.962) 0.966 8.589 ( -0.000 4.408 7.765) 8.929 8.822 ( 0.000 -3.861 -13.510) 14.051 9.097 ( 0.000 -4.170 -1.856) 4.564 9.138 ( -0.000 -3.898 2.380) 4.567 9.145 ( 0.000 -2.388 -4.173) 4.808 9.229 ( 0.000 -2.553 -2.305) 3.440 9.299 ( -0.000 0.685 0.852) 1.093 9.343 ( 0.000 -7.927 0.123) 7.928 9.387 ( 0.000 -4.204 -5.252) 6.727 9.538 ( 0.000 5.923 -3.221) 6.742 9.596 ( 0.000 -5.244 -6.636) 8.458 9.800 ( -0.000 -7.018 4.296) 8.229 9.805 ( 0.000 15.194 -2.364) 15.377 9.876 ( -0.000 6.098 3.600) 7.081 9.885 ( -0.000 4.404 5.121) 6.754 9.966 ( -0.000 4.196 1.999) 4.648 10.135 ( 0.000 -7.937 -7.440) 10.879 10.171 ( -0.000 -6.729 9.687) 11.795 10.362 ( 0.000 4.236 -4.309) 6.042 10.416 ( -0.000 -6.008 3.257) 6.834 10.516 ( 0.000 -0.113 -1.697) 1.701 10.608 ( -0.000 -0.705 1.680) 1.822 10.643 ( -0.000 3.943 2.279) 4.554 10.680 ( -0.000 7.210 2.409) 7.602 10.932 ( -0.000 7.676 5.793) 9.617 10.975 ( -0.000 5.992 5.199) 7.933 11.003 ( -0.000 1.680 4.814) 5.099 11.055 ( -0.000 3.255 3.419) 4.721 11.152 ( 0.000 -5.940 -3.259) 6.776 11.305 ( 0.000 -0.043 -4.777) 4.777 11.385 ( 0.000 -2.423 -3.847) 4.547 11.486 ( 0.000 -4.241 -2.040) 4.706 11.591 ( 0.000 -3.274 -2.014) 3.844 11.677 ( 0.000 0.399 -3.140) 3.165 11.734 ( -0.000 -0.377 1.750) 1.791 11.804 ( 0.000 1.286 -2.762) 3.047 11.869 ( 0.000 -4.552 -1.391) 4.760 11.915 ( -0.000 -3.346 3.488) 4.833 11.980 ( -0.000 4.046 2.800) 4.921 12.046 ( 0.000 3.430 -1.460) 3.727 12.073 ( -0.000 2.444 3.520) 4.285 12.402 ( 0.000 -5.641 -5.603) 7.950 12.494 ( 0.000 -9.224 -8.830) 12.769 12.923 ( -0.000 -0.826 1.317) 1.554 13.040 ( 0.000 2.555 -1.451) 2.939 13.478 ( -0.000 1.962 3.477) 3.993 13.544 ( -0.000 1.638 0.124) 1.643 13.670 ( -0.000 -0.783 5.819) 5.871 13.732 ( -0.000 6.328 1.651) 6.540 13.923 ( 0.000 1.506 -5.860) 6.050 13.953 ( -0.000 -3.967 2.096) 4.487 14.102 ( -0.000 2.591 3.412) 4.284 14.232 ( 0.000 -1.242 -4.351) 4.525 14.288 ( 0.000 -5.966 0.848) 6.026 14.323 ( 0.000 0.214 -3.645) 3.652 15.115 ( -0.000 3.721 4.314) 5.697 15.538 ( 0.000 -3.952 -5.014) 6.384 15.762 ( 0.000 8.049 -6.174) 10.144 15.833 ( -0.000 -7.507 9.919) 12.439 16.129 ( -0.000 11.184 8.430) 14.006 16.518 ( 0.000 0.525 -0.310) 0.610 16.660 ( -0.000 3.432 4.225) 5.444 16.869 ( 0.000 -1.481 -1.059) 1.821 17.055 ( -0.000 -1.217 0.810) 1.462 17.132 ( -0.000 2.871 -0.284) 2.885 17.197 ( 0.000 -3.785 -4.149) 5.616 17.279 ( 0.000 -3.093 -1.685) 3.522 17.509 ( 0.000 1.357 -4.643) 4.837 17.561 ( -0.000 -4.877 2.040) 5.286 17.709 ( -0.000 3.038 3.000) 4.269 17.879 ( 0.000 -0.016 -1.167) 1.167 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -0.000 15.239 14.547) 21.068 1.687 ( -0.000 19.352 20.894) 28.479 1.984 ( 0.000 -11.352 -12.249) 16.701 2.211 ( 0.000 -16.922 -17.635) 24.441 2.430 ( 0.000 0.676 -1.477) 1.624 2.453 ( 0.000 -2.326 -0.373) 2.356 2.719 ( -0.000 3.005 3.004) 4.249 2.765 ( 0.000 -3.522 -1.387) 3.785 2.766 ( -0.000 2.299 5.386) 5.856 2.818 ( -0.000 13.586 14.781) 20.077 2.853 ( 0.000 1.313 -6.117) 6.257 2.946 ( -0.000 -2.037 2.336) 3.100 3.127 ( 0.000 -3.045 -7.532) 8.124 3.132 ( 0.000 1.835 -2.915) 3.445 3.166 ( -0.000 0.414 0.748) 0.855 3.193 ( -0.000 -6.534 6.168) 8.985 3.361 ( -0.000 12.358 2.975) 12.711 3.460 ( -0.000 7.723 0.435) 7.735 3.524 ( -0.000 5.641 8.470) 10.177 3.569 ( 0.000 -6.645 -0.147) 6.646 3.610 ( -0.000 2.757 5.663) 6.298 3.696 ( 0.000 -7.956 -2.006) 8.205 3.787 ( 0.000 -9.708 -10.322) 14.170 3.805 ( 0.000 2.270 -12.660) 12.862 3.874 ( 0.000 3.605 -7.603) 8.414 3.875 ( -0.000 -10.105 2.714) 10.463 3.955 ( -0.000 -7.001 3.448) 7.804 3.963 ( 0.000 -4.531 -7.505) 8.767 4.220 ( 0.000 10.298 -10.144) 14.455 4.231 ( -0.000 -14.155 12.508) 18.890 4.393 ( 0.000 7.187 -7.170) 10.153 4.419 ( 0.000 -5.069 -0.157) 5.072 4.661 ( -0.000 10.526 9.200) 13.980 4.904 ( 0.000 -10.648 -4.129) 11.421 5.024 ( -0.000 3.080 7.688) 8.282 5.148 ( 0.000 2.652 -9.623) 9.982 5.249 ( -0.000 -0.236 0.143) 0.276 5.274 ( 0.000 -4.440 -0.642) 4.486 5.650 ( -0.000 6.226 2.884) 6.861 5.700 ( -0.000 2.490 2.064) 3.234 5.761 ( -0.000 -0.784 10.789) 10.818 5.782 ( -0.000 5.782 -0.120) 5.783 6.012 ( -0.000 5.176 6.268) 8.129 6.024 ( -0.000 2.435 1.747) 2.997 6.079 ( 0.000 2.034 -0.544) 2.106 6.178 ( 0.000 -3.916 -10.266) 10.988 6.248 ( -0.000 -8.224 2.267) 8.531 6.319 ( 0.000 -3.732 -7.327) 8.223 8.403 ( -0.000 3.007 6.436) 7.104 8.582 ( 0.000 -5.424 -10.952) 12.222 8.757 ( -0.000 5.297 6.994) 8.773 8.930 ( 0.000 -7.242 -6.381) 9.652 9.097 ( 0.000 2.037 -2.330) 3.095 9.119 ( 0.000 -1.282 -0.679) 1.450 9.231 ( 0.000 -1.512 -2.876) 3.250 9.238 ( -0.000 -5.754 3.532) 6.751 9.300 ( -0.000 3.477 1.605) 3.829 9.396 ( 0.000 -4.435 -0.146) 4.437 9.543 ( -0.000 9.252 2.733) 9.647 9.589 ( 0.000 7.975 -2.911) 8.489 9.705 ( -0.000 -10.518 2.877) 10.905 9.821 ( 0.000 -9.843 -9.531) 13.702 9.944 ( 0.000 12.155 -5.476) 13.331 9.969 ( -0.000 -2.311 5.015) 5.522 10.077 ( -0.000 7.078 0.885) 7.133 10.135 ( -0.000 0.819 7.290) 7.336 10.205 ( -0.000 3.204 4.023) 5.143 10.363 ( -0.000 -9.970 3.297) 10.501 10.393 ( -0.000 4.559 1.002) 4.668 10.473 ( 0.000 -3.220 -0.551) 3.267 10.586 ( 0.000 -2.689 0.188) 2.695 10.650 ( 0.000 -3.328 -7.732) 8.418 10.774 ( 0.000 4.936 -2.101) 5.364 10.788 ( 0.000 -3.083 -2.090) 3.725 11.129 ( -0.000 0.333 9.756) 9.761 11.135 ( -0.000 5.433 1.111) 5.546 11.156 ( -0.000 2.465 1.777) 3.038 11.232 ( -0.000 3.079 5.465) 6.273 11.272 ( 0.000 2.499 -7.413) 7.823 11.312 ( 0.000 -1.814 -2.581) 3.155 11.427 ( -0.000 0.032 4.054) 4.054 11.569 ( -0.000 -0.195 4.609) 4.613 11.582 ( 0.000 -3.214 -8.348) 8.946 11.697 ( 0.000 -7.167 -6.051) 9.380 11.765 ( -0.000 -0.602 3.527) 3.578 11.795 ( 0.000 1.628 -2.596) 3.064 11.980 ( -0.000 -0.738 5.529) 5.578 12.027 ( 0.000 2.975 -4.550) 5.437 12.106 ( -0.000 3.974 4.542) 6.035 12.163 ( -0.000 2.410 4.503) 5.107 12.248 ( 0.000 -4.918 -5.711) 7.536 12.291 ( 0.000 -5.726 -5.821) 8.165 12.959 ( -0.000 0.330 4.045) 4.059 13.020 ( 0.000 0.592 -4.293) 4.333 13.532 ( -0.000 0.157 2.702) 2.706 13.555 ( 0.000 1.049 -1.405) 1.753 13.741 ( -0.000 -1.575 6.760) 6.941 13.796 ( 0.000 3.019 -4.142) 5.126 13.893 ( 0.000 4.378 -2.503) 5.043 13.929 ( -0.000 -4.060 2.055) 4.551 14.174 ( -0.000 0.486 2.874) 2.915 14.180 ( 0.000 2.275 -3.673) 4.321 14.226 ( -0.000 -4.885 2.652) 5.559 14.265 ( 0.000 -0.585 -4.193) 4.234 15.251 ( -0.000 4.896 6.402) 8.060 15.403 ( 0.000 -4.467 -6.305) 7.727 15.803 ( 0.000 11.285 -7.628) 13.621 15.842 ( -0.000 -11.043 9.646) 14.662 16.370 ( -0.000 8.679 5.812) 10.445 16.498 ( 0.000 -2.738 -1.682) 3.213 16.753 ( -0.000 3.175 2.657) 4.140 16.821 ( 0.000 -2.790 -1.605) 3.219 17.061 ( -0.000 -0.324 1.870) 1.898 17.105 ( 0.000 -2.056 -3.102) 3.722 17.167 ( 0.000 3.788 -1.035) 3.927 17.214 ( 0.000 -4.002 -0.361) 4.019 17.487 ( 0.000 4.026 -3.679) 5.454 17.516 ( -0.000 -5.660 2.339) 6.124 17.787 ( -0.000 2.093 3.123) 3.760 17.847 ( 0.000 -0.965 -2.560) 2.736 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 12.299 12.997 21.604) 28.052 1.011 ( 12.885 12.216 22.257) 28.472 1.699 ( 17.972 17.991 41.626) 48.779 2.347 ( -4.346 -4.370 -3.313) 6.997 2.461 ( -4.626 -5.948 -6.136) 9.718 2.530 ( -6.169 -5.317 -0.951) 8.200 2.683 ( 3.603 4.732 -0.458) 5.966 2.786 ( 0.761 1.173 -4.282) 4.504 2.821 ( -6.921 -6.050 -8.238) 12.344 2.843 ( -1.340 -3.503 0.167) 3.754 2.978 ( 0.094 1.632 -5.077) 5.334 3.030 ( -3.489 -3.700 -5.351) 7.382 3.090 ( 7.123 4.722 -1.809) 8.735 3.146 ( 2.750 2.091 -2.472) 4.248 3.162 ( -1.608 2.188 1.008) 2.897 3.227 ( -1.073 -5.529 -0.962) 5.713 3.239 ( -0.217 0.275 7.606) 7.614 3.291 ( -0.292 2.374 12.915) 13.134 3.488 ( 2.643 0.826 -9.748) 10.134 3.651 ( -1.774 0.602 -4.932) 5.276 3.657 ( -2.318 -1.451 -4.655) 5.398 3.775 ( -1.489 -1.246 -6.205) 6.502 3.842 ( 3.235 -1.119 -7.395) 8.149 3.891 ( 2.800 0.114 -2.779) 3.946 3.957 ( -2.903 -2.966 -1.423) 4.387 3.989 ( -1.903 -0.428 -0.573) 2.033 4.053 ( -4.423 0.534 -5.025) 6.716 4.149 ( 1.778 0.553 2.213) 2.892 4.208 ( 1.350 5.427 -5.471) 7.823 4.362 ( 2.518 0.074 -0.762) 2.631 4.389 ( -4.229 -7.008 6.411) 10.397 4.614 ( 4.540 -7.374 8.102) 11.859 4.638 ( -10.471 2.509 8.056) 13.447 4.897 ( 1.645 -11.108 -14.338) 18.212 4.939 ( -12.884 3.349 -11.084) 17.323 5.151 ( -6.121 -10.151 1.608) 11.962 5.326 ( 5.508 4.120 -3.372) 7.660 5.412 ( 5.181 5.545 -3.676) 8.432 5.481 ( 1.058 1.841 0.650) 2.220 5.538 ( 3.926 2.554 4.751) 6.671 5.609 ( -1.343 1.712 6.583) 6.934 5.685 ( 0.989 2.821 9.078) 9.558 5.746 ( 5.117 1.602 7.341) 9.091 5.867 ( 4.586 5.628 7.861) 10.701 5.890 ( 5.097 4.569 10.022) 12.136 6.436 ( -1.944 -2.636 -11.664) 12.115 6.493 ( -5.430 -2.700 -6.163) 8.646 6.509 ( -3.081 -5.098 -4.590) 7.520 8.386 ( 4.388 4.373 -3.263) 7.002 8.464 ( 5.538 6.823 -1.084) 8.854 8.938 ( -1.176 -7.645 -1.049) 7.806 9.096 ( -5.983 -0.164 -7.044) 9.243 9.114 ( 1.596 -0.538 -2.818) 3.283 9.181 ( -1.982 0.535 1.301) 2.431 9.289 ( 0.275 -2.680 -4.314) 5.087 9.322 ( -2.353 4.178 -8.769) 9.994 9.389 ( -1.173 2.939 -6.550) 7.274 9.418 ( -2.687 -3.714 -7.095) 8.448 9.490 ( 3.976 -3.641 2.117) 5.792 9.622 ( -0.952 0.007 0.419) 1.040 9.712 ( 2.088 -2.875 -0.926) 3.672 9.790 ( 4.468 3.181 -4.509) 7.100 9.863 ( -0.278 -0.110 6.822) 6.829 9.900 ( 2.027 4.689 5.165) 7.265 9.925 ( -0.277 -2.574 5.950) 6.489 10.150 ( -2.413 2.230 0.595) 3.339 10.261 ( -4.951 3.587 -6.230) 8.729 10.299 ( 7.228 -0.977 -8.540) 11.231 10.459 ( -1.274 2.197 2.326) 3.444 10.491 ( -3.210 -2.786 1.786) 4.610 10.567 ( 0.660 -3.796 6.077) 7.196 10.638 ( 2.982 6.174 1.346) 6.988 10.717 ( 5.721 0.700 4.911) 7.572 10.789 ( -1.396 0.301 10.181) 10.281 10.955 ( 6.239 5.182 7.823) 11.269 10.982 ( 1.979 3.847 8.936) 9.928 11.031 ( -1.120 -1.088 7.018) 7.190 11.204 ( -5.135 -4.064 -11.465) 13.204 11.355 ( -2.263 -4.598 -3.015) 5.945 11.380 ( -2.608 -2.643 -2.315) 4.375 11.516 ( -1.959 -1.273 -4.367) 4.953 11.582 ( -4.548 -4.300 -1.670) 6.478 11.685 ( 2.379 1.588 -1.797) 3.377 11.755 ( -0.787 -0.340 4.013) 4.104 11.812 ( 1.351 -1.484 -0.186) 2.016 11.871 ( -0.450 1.953 -0.141) 2.009 11.925 ( -1.070 0.876 0.671) 1.537 11.982 ( 0.214 5.041 -1.653) 5.310 12.015 ( 3.563 -2.612 -0.207) 4.423 12.053 ( 0.745 0.934 2.808) 3.052 12.440 ( -3.771 -3.753 -5.819) 7.885 12.541 ( -9.852 -9.672 -8.041) 15.977 12.963 ( 1.556 4.867 -3.263) 6.063 13.005 ( 4.954 0.765 -0.909) 5.094 13.450 ( -1.850 -1.249 6.188) 6.578 13.527 ( -1.393 -1.880 2.134) 3.167 13.659 ( 1.933 5.059 1.332) 5.577 13.707 ( 2.841 0.418 6.062) 6.708 13.928 ( 2.051 0.555 -4.954) 5.391 13.991 ( -1.875 -1.026 1.235) 2.469 14.068 ( 0.993 1.473 3.470) 3.898 14.254 ( -0.298 -1.787 -4.477) 4.829 14.298 ( -1.801 0.928 -3.685) 4.205 14.342 ( -1.535 -2.820 0.197) 3.217 15.088 ( 1.844 2.065 3.751) 4.662 15.592 ( -0.615 -0.896 -4.451) 4.582 15.710 ( 3.367 -0.253 -5.418) 6.384 15.846 ( -6.051 -0.870 8.938) 10.829 16.059 ( 6.924 5.495 10.558) 13.770 16.553 ( 0.380 -1.289 2.880) 3.178 16.595 ( -0.880 0.746 4.832) 4.968 16.879 ( -0.176 -0.047 -1.400) 1.411 17.069 ( 0.722 2.445 -2.259) 3.406 17.111 ( 2.103 -0.056 1.162) 2.403 17.225 ( -0.599 -0.757 -6.620) 6.690 17.296 ( -3.349 -2.796 -0.727) 4.423 17.511 ( 0.465 -1.368 -3.568) 3.850 17.599 ( -0.836 1.972 -0.371) 2.174 17.675 ( -0.173 -0.730 4.621) 4.681 17.879 ( -0.208 -0.739 -0.257) 0.810 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 5.705 14.259 18.613) 24.131 1.483 ( 6.276 14.024 21.251) 26.224 2.160 ( 0.657 -12.469 -6.622) 14.134 2.320 ( -7.844 -2.288 -2.919) 8.676 2.389 ( -1.063 -2.720 6.043) 6.712 2.480 ( -6.766 -5.356 -4.413) 9.692 2.570 ( -4.086 2.945 6.091) 7.903 2.635 ( -2.234 2.402 3.341) 4.682 2.677 ( -9.518 -5.631 -7.591) 13.414 2.815 ( 4.379 4.978 -0.937) 6.696 2.961 ( 3.342 1.563 -2.117) 4.253 3.004 ( 3.598 0.933 2.236) 4.338 3.101 ( 5.249 1.690 -2.880) 6.221 3.169 ( 1.532 4.983 -3.208) 6.121 3.234 ( 5.929 4.804 3.641) 8.455 3.243 ( 4.572 0.658 2.308) 5.164 3.334 ( 7.253 -2.264 -4.341) 8.751 3.389 ( 1.032 3.503 5.023) 6.210 3.483 ( 0.778 -0.199 2.625) 2.745 3.567 ( 0.780 2.780 5.220) 5.965 3.629 ( 0.153 -0.232 0.065) 0.286 3.704 ( -4.687 -0.514 -3.092) 5.639 3.735 ( -1.759 1.771 -9.314) 9.643 3.830 ( 0.433 -1.603 -5.894) 6.123 3.892 ( 1.292 -0.407 -4.606) 4.801 3.959 ( 0.484 5.021 -7.247) 8.829 4.005 ( -2.016 -6.085 2.376) 6.836 4.095 ( 3.087 5.946 -12.653) 14.317 4.232 ( 6.362 -17.950 -7.248) 20.377 4.338 ( -2.583 -0.457 6.712) 7.206 4.370 ( 0.187 -4.709 0.825) 4.784 4.516 ( -2.664 -3.460 6.012) 7.431 4.620 ( 2.919 -12.371 6.099) 14.098 4.757 ( -19.336 8.914 -5.184) 21.914 4.949 ( -13.139 0.843 -0.962) 13.201 5.025 ( -8.643 -10.410 3.235) 13.912 5.322 ( 11.411 4.444 -4.665) 13.104 5.444 ( 9.303 -2.201 -0.805) 9.594 5.522 ( -0.687 9.865 -0.367) 9.896 5.679 ( 1.342 5.214 6.539) 8.471 5.719 ( 0.588 1.813 5.362) 5.691 5.807 ( 3.992 -0.776 8.501) 9.424 5.900 ( -0.988 6.238 4.199) 7.585 5.998 ( 0.839 2.900 2.789) 4.110 6.073 ( 4.290 3.523 6.766) 8.752 6.216 ( -1.166 -3.001 -13.395) 13.776 6.338 ( -3.914 -5.973 -6.745) 9.823 6.370 ( -1.606 -5.360 -4.476) 7.165 8.416 ( 7.825 4.134 1.403) 8.961 8.563 ( 3.008 10.930 -7.735) 13.723 8.801 ( 3.632 -8.677 2.340) 9.693 8.994 ( -3.651 -0.262 -8.847) 9.574 9.058 ( 1.197 1.577 -6.289) 6.593 9.141 ( 0.168 -2.056 -3.647) 4.190 9.221 ( -1.935 0.163 -8.275) 8.500 9.279 ( 1.817 0.567 -1.124) 2.211 9.302 ( -0.324 1.887 -0.621) 2.013 9.420 ( 7.054 8.037 -0.204) 10.696 9.502 ( 2.377 4.497 -2.304) 5.584 9.545 ( 7.359 -4.153 -4.505) 9.575 9.756 ( -2.995 3.927 1.534) 5.171 9.822 ( -3.613 2.931 0.495) 4.679 9.902 ( -4.034 1.540 1.161) 4.471 9.923 ( 2.120 -4.801 0.752) 5.302 10.063 ( 5.690 1.836 0.376) 5.990 10.070 ( 4.884 4.328 -7.798) 10.168 10.235 ( -3.826 -0.636 2.844) 4.810 10.329 ( -0.396 3.582 6.450) 7.389 10.453 ( 0.131 -2.492 1.930) 3.155 10.516 ( -3.779 -6.110 5.995) 9.357 10.615 ( -3.562 2.764 -0.943) 4.606 10.690 ( 3.313 -0.690 0.019) 3.384 10.747 ( 1.641 -4.880 6.190) 8.051 10.865 ( -0.819 -8.898 -8.363) 12.239 10.969 ( -7.553 5.297 2.814) 9.645 11.120 ( -2.118 0.200 6.421) 6.764 11.130 ( -1.656 1.159 4.817) 5.224 11.174 ( -0.989 1.304 6.422) 6.627 11.263 ( 2.668 0.481 -2.773) 3.878 11.348 ( 3.334 1.307 -0.874) 3.686 11.460 ( -2.405 -4.521 -1.037) 5.225 11.510 ( -6.821 -1.780 3.540) 7.889 11.657 ( 3.749 -0.880 -3.596) 5.269 11.772 ( 1.133 0.117 -3.120) 3.322 11.796 ( 1.452 -2.345 3.710) 4.623 11.865 ( 2.739 -4.964 -3.070) 6.448 11.946 ( -2.707 -0.003 2.025) 3.380 11.966 ( -0.349 4.634 -3.792) 5.998 12.055 ( -0.528 2.639 3.362) 4.306 12.124 ( -1.084 1.485 4.546) 4.904 12.281 ( -6.522 -6.974 -5.409) 10.974 12.346 ( -4.965 -6.849 -4.253) 9.468 12.972 ( 3.600 3.555 -2.655) 5.714 13.006 ( 4.088 3.034 -3.351) 6.095 13.497 ( -5.818 -2.796 5.077) 8.212 13.525 ( -4.270 -2.336 1.794) 5.187 13.753 ( 1.347 4.499 1.715) 4.999 13.794 ( 2.984 -0.424 5.748) 6.490 13.873 ( 3.370 1.788 -4.343) 5.780 13.983 ( 0.108 -2.802 1.625) 3.241 14.147 ( 0.083 2.681 3.121) 4.115 14.168 ( 1.072 0.546 -5.760) 5.884 14.260 ( -1.081 0.186 -3.296) 3.473 14.292 ( -1.178 -4.630 0.445) 4.799 15.205 ( 2.256 4.321 6.591) 8.198 15.488 ( 3.082 -4.174 -5.395) 7.485 15.669 ( -1.142 6.037 -6.620) 9.031 15.933 ( -6.166 -7.241 10.836) 14.418 16.289 ( 5.230 7.345 9.327) 12.972 16.555 ( 2.920 -2.702 1.565) 4.275 16.687 ( -2.971 3.265 3.302) 5.513 16.846 ( -0.682 -1.428 -1.866) 2.447 17.066 ( 1.123 1.826 -2.227) 3.091 17.124 ( 0.061 -0.671 -5.691) 5.730 17.131 ( 1.518 1.207 0.264) 1.958 17.248 ( -2.566 -2.967 -0.433) 3.946 17.457 ( 1.750 1.907 -4.416) 5.119 17.594 ( 0.981 -3.387 1.326) 3.767 17.738 ( -3.179 1.281 3.702) 5.045 17.855 ( -1.357 -2.167 -0.211) 2.566 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 2.658 6.415 7.495) 10.217 1.851 ( 3.556 -12.474 -8.733) 15.636 1.975 ( -0.674 5.923 12.465) 13.817 1.996 ( 0.655 -9.413 -0.716) 9.463 2.351 ( -8.913 2.018 -1.719) 9.299 2.400 ( -7.015 -1.948 1.117) 7.366 2.541 ( -14.498 -1.627 -3.644) 15.037 2.551 ( -16.949 2.657 1.674) 17.237 2.858 ( 7.217 4.787 -2.823) 9.108 2.908 ( 5.011 -0.846 -1.384) 5.267 3.011 ( 6.466 1.768 -3.245) 7.447 3.065 ( 4.180 2.932 0.403) 5.122 3.115 ( 8.494 2.022 2.356) 9.044 3.137 ( 5.073 -2.895 -3.501) 6.809 3.206 ( 9.217 3.700 -0.619) 9.951 3.286 ( 5.211 -7.936 1.375) 9.593 3.457 ( -0.538 5.917 -0.085) 5.942 3.503 ( -0.411 5.115 1.285) 5.290 3.559 ( 0.251 -1.053 4.472) 4.601 3.574 ( 0.490 -8.824 -4.005) 9.702 3.594 ( 1.813 1.653 2.734) 3.673 3.623 ( 1.566 -0.920 -1.972) 2.681 3.707 ( 0.481 5.242 -4.545) 6.955 3.767 ( -0.712 -4.367 -4.053) 6.001 3.798 ( 1.339 4.070 6.926) 8.145 3.880 ( 2.213 5.341 -6.158) 8.446 3.945 ( 0.669 -3.344 2.755) 4.384 3.992 ( 3.597 -1.865 -1.817) 4.441 4.053 ( 2.659 13.441 -12.929) 18.838 4.325 ( 1.380 -4.231 3.476) 5.647 4.438 ( -2.140 -8.679 10.556) 13.832 4.521 ( -0.392 -9.092 11.316) 14.521 4.673 ( -14.698 8.891 -3.905) 17.616 4.786 ( -5.533 -11.813 -4.411) 13.770 4.834 ( -13.439 6.760 0.707) 15.060 5.024 ( -14.475 -6.145 7.826) 17.565 5.330 ( 12.706 5.427 -3.844) 14.341 5.406 ( 10.343 -1.427 -0.607) 10.458 5.649 ( -2.792 5.828 -0.163) 6.464 5.742 ( 2.544 -3.827 -0.290) 4.605 5.773 ( 1.481 0.016 -3.047) 3.388 5.875 ( 1.715 -4.425 3.704) 6.020 6.003 ( -1.035 4.631 -4.257) 6.375 6.028 ( -1.169 4.340 -0.203) 4.500 6.088 ( -0.107 -0.226 -0.818) 0.855 6.124 ( 0.873 0.298 2.263) 2.444 6.223 ( 0.884 -1.171 -4.347) 4.588 6.292 ( -0.775 -1.201 3.489) 3.770 8.480 ( 7.066 1.062 -9.676) 12.028 8.548 ( 7.915 6.190 5.118) 11.277 8.820 ( -0.166 -3.713 -9.192) 9.915 8.854 ( 1.964 4.821 5.401) 7.502 9.061 ( -1.419 6.515 -2.352) 7.071 9.116 ( -2.671 6.568 -7.814) 10.552 9.128 ( 1.833 -0.850 -1.534) 2.537 9.237 ( -0.720 -2.112 -0.934) 2.419 9.358 ( 5.215 4.586 -2.684) 7.445 9.412 ( 7.402 -2.276 -2.249) 8.064 9.563 ( 2.550 8.765 -3.902) 9.928 9.621 ( 5.086 10.942 1.831) 12.204 9.695 ( 3.456 -5.251 -6.897) 9.332 9.785 ( 1.714 -5.599 2.523) 6.376 9.892 ( -0.233 6.285 -0.413) 6.303 9.946 ( -6.822 7.532 -11.326) 15.216 10.058 ( -1.380 2.532 4.016) 4.944 10.116 ( -2.727 -3.236 2.596) 4.965 10.308 ( 7.667 -0.033 1.608) 7.834 10.410 ( -1.574 -6.466 1.517) 6.826 10.444 ( -3.708 -8.511 -2.874) 9.719 10.470 ( 5.106 -3.160 2.235) 6.407 10.542 ( -5.351 -0.620 3.580) 6.468 10.655 ( -0.714 -2.872 7.485) 8.048 10.731 ( -1.407 3.127 -0.251) 3.438 10.820 ( -1.174 -4.557 5.285) 7.077 11.058 ( -8.831 4.123 -5.323) 11.105 11.136 ( -2.035 1.825 0.551) 2.788 11.178 ( -3.149 -3.925 -0.081) 5.032 11.209 ( -5.047 -2.238 6.537) 8.556 11.269 ( 1.178 -0.778 -4.932) 5.130 11.333 ( 0.983 0.799 4.986) 5.145 11.506 ( 1.068 -1.138 1.955) 2.501 11.525 ( 2.129 -5.373 0.248) 5.785 11.632 ( 2.650 3.146 2.157) 4.644 11.675 ( 3.598 -3.699 1.334) 5.330 11.778 ( 1.479 -0.428 -2.746) 3.148 11.827 ( 0.998 -0.620 3.194) 3.403 11.938 ( -1.425 2.654 -5.606) 6.365 12.022 ( -2.882 1.954 2.659) 4.381 12.105 ( -6.394 -1.170 -2.303) 6.896 12.165 ( -3.823 -1.330 4.401) 5.979 12.198 ( -1.492 -1.977 -1.631) 2.966 12.241 ( -2.250 -1.736 3.606) 4.591 12.965 ( 3.733 4.155 -6.498) 8.568 13.023 ( 3.302 2.448 0.559) 4.149 13.508 ( -5.651 -3.076 1.932) 6.718 13.523 ( -7.221 -3.028 3.857) 8.728 13.769 ( 4.641 0.460 -3.970) 6.125 13.843 ( 0.929 -0.027 3.101) 3.237 13.893 ( 2.731 1.841 0.812) 3.392 13.958 ( 0.477 -3.707 1.540) 4.042 14.135 ( 1.105 4.739 -3.784) 6.164 14.204 ( -0.218 0.214 -1.258) 1.295 14.215 ( 0.590 -1.250 -0.286) 1.412 14.257 ( -0.835 -1.183 2.558) 2.940 15.346 ( 3.384 -5.518 -5.382) 8.418 15.362 ( 2.709 4.567 6.591) 8.464 15.678 ( -2.958 9.010 -7.661) 12.191 15.937 ( -4.617 -11.624 9.200) 15.527 16.477 ( 4.130 4.100 5.696) 8.144 16.494 ( 2.839 -6.207 -2.533) 7.280 16.751 ( -3.225 2.441 -1.668) 4.375 16.800 ( -0.268 -2.162 0.959) 2.381 17.059 ( 0.848 1.191 -3.799) 4.071 17.071 ( 0.435 3.256 -1.441) 3.587 17.167 ( 0.341 2.203 1.531) 2.704 17.206 ( -1.291 -2.797 -0.158) 3.085 17.451 ( 1.981 5.336 -3.923) 6.913 17.562 ( 1.531 -5.039 3.367) 6.251 17.782 ( -4.447 0.321 -0.822) 4.534 17.834 ( -1.378 -2.393 3.363) 4.352 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 5.671 -19.396 -15.111) 25.232 1.477 ( 6.456 -20.142 -13.063) 24.860 2.164 ( 0.451 6.420 12.476) 14.038 2.340 ( -8.491 -0.951 -1.922) 8.757 2.370 ( -1.880 -2.019 7.458) 7.952 2.486 ( -6.697 2.065 3.971) 8.055 2.573 ( -6.425 1.089 2.702) 7.055 2.630 ( 1.382 -7.945 -6.001) 10.053 2.664 ( -7.905 6.621 3.121) 10.773 2.829 ( 3.487 0.388 -4.419) 5.642 2.948 ( 4.586 2.023 -3.079) 5.882 2.978 ( 4.634 0.689 0.197) 4.689 3.114 ( 2.143 3.729 -2.267) 4.862 3.173 ( 3.735 -0.050 -4.466) 5.822 3.203 ( 5.775 -2.238 1.255) 6.320 3.299 ( 4.558 4.062 -3.793) 7.188 3.357 ( 1.498 -7.715 -0.419) 7.871 3.387 ( 2.967 -0.332 -4.128) 5.095 3.470 ( 1.038 -9.045 0.460) 9.116 3.568 ( 0.086 5.841 -0.154) 5.843 3.591 ( 1.959 -3.303 -0.330) 3.855 3.691 ( -2.773 3.324 1.726) 4.660 3.772 ( -0.000 10.527 -4.932) 11.625 3.859 ( -5.919 1.677 4.716) 7.752 3.887 ( 2.415 10.297 -5.478) 11.911 3.950 ( 1.677 4.778 -5.416) 7.414 3.985 ( -2.866 -6.166 10.610) 12.602 4.104 ( 4.070 15.622 -6.213) 17.298 4.160 ( 8.094 4.634 9.863) 13.575 4.365 ( 1.649 -4.006 13.461) 14.141 4.423 ( -5.496 -1.123 6.627) 8.683 4.522 ( -4.516 -11.226 -4.921) 13.063 4.638 ( 4.758 -3.052 15.094) 16.118 4.734 ( -16.605 7.338 -7.783) 19.752 4.872 ( -10.585 -0.415 -0.867) 10.629 5.083 ( -13.074 -2.001 7.926) 15.419 5.360 ( 6.934 2.111 -2.535) 7.678 5.386 ( 10.629 3.634 -1.862) 11.387 5.590 ( 1.340 -1.151 -10.588) 10.735 5.654 ( 3.100 -4.153 -4.603) 6.931 5.674 ( 0.748 -6.146 0.957) 6.264 5.810 ( 3.038 -7.958 0.309) 8.524 5.927 ( -0.021 -5.690 -7.185) 9.165 5.984 ( 0.352 -2.412 -1.572) 2.900 6.083 ( 3.487 -7.784 -3.786) 9.332 6.231 ( -1.741 13.758 1.115) 13.912 6.302 ( -1.770 7.228 8.325) 11.166 6.387 ( -2.884 4.374 4.940) 7.201 8.392 ( 8.617 1.394 -4.295) 9.728 8.587 ( 3.205 2.779 -12.535) 13.234 8.810 ( 0.469 1.609 12.226) 12.340 9.000 ( 0.150 6.725 0.459) 6.743 9.068 ( -3.032 6.514 -4.768) 8.623 9.128 ( 1.189 0.532 1.933) 2.331 9.196 ( 0.448 9.829 1.003) 9.890 9.259 ( 2.617 6.689 -0.850) 7.233 9.291 ( 2.302 -1.624 -2.874) 4.024 9.397 ( 7.075 0.770 -5.852) 9.214 9.542 ( -0.774 2.815 -1.975) 3.525 9.621 ( 3.211 -3.758 -0.191) 4.947 9.723 ( 3.041 3.289 2.543) 5.151 9.832 ( -5.931 1.615 -7.527) 9.718 9.867 ( -7.447 1.848 -1.160) 7.760 9.969 ( 2.042 -0.951 1.850) 2.915 10.060 ( 1.617 -4.459 1.495) 4.973 10.137 ( 5.152 7.398 -3.759) 9.768 10.158 ( 2.116 -8.667 -2.425) 9.245 10.288 ( 3.026 1.680 -3.723) 5.083 10.464 ( 0.629 -4.740 5.903) 7.596 10.473 ( -3.442 -0.931 1.950) 4.064 10.592 ( -3.736 -0.666 2.533) 4.563 10.736 ( 2.532 -6.262 1.392) 6.896 10.759 ( 2.304 1.718 -0.688) 2.955 10.885 ( -5.614 3.025 8.665) 10.759 10.976 ( -6.304 -1.748 -2.697) 7.076 11.095 ( -0.926 -4.274 -2.545) 5.060 11.113 ( 0.121 -7.032 -0.688) 7.067 11.183 ( -0.681 -5.872 -1.321) 6.057 11.302 ( -3.217 4.613 1.538) 5.830 11.365 ( 2.807 -5.124 -2.714) 6.442 11.436 ( 1.469 1.005 3.580) 3.998 11.484 ( -6.468 1.558 3.270) 7.413 11.700 ( 1.965 0.509 -1.253) 2.386 11.747 ( 0.401 0.706 2.951) 3.061 11.807 ( 4.795 4.175 4.955) 8.061 11.858 ( 2.774 -0.088 2.608) 3.808 11.882 ( -2.316 0.403 -4.754) 5.304 12.028 ( -2.103 -2.742 -2.671) 4.368 12.056 ( -1.450 0.474 -1.148) 1.909 12.110 ( -0.289 -4.249 -1.463) 4.503 12.283 ( -6.524 5.053 6.852) 10.726 12.346 ( -4.880 3.961 6.745) 9.219 12.942 ( 5.624 3.862 -3.959) 7.888 13.047 ( 1.066 1.833 -2.423) 3.220 13.487 ( -4.693 -4.569 2.767) 7.110 13.531 ( -5.373 -2.234 2.458) 6.317 13.712 ( 5.343 -0.723 -3.600) 6.483 13.825 ( 0.378 -6.032 -0.893) 6.109 13.902 ( 0.961 3.753 -2.911) 4.846 13.965 ( 1.384 -1.793 4.343) 4.898 14.138 ( 0.832 -2.097 -2.691) 3.511 14.189 ( -0.450 6.178 -1.833) 6.460 14.230 ( 0.832 1.125 2.292) 2.685 14.306 ( -1.896 0.501 3.234) 3.782 15.198 ( 2.869 -5.872 -4.250) 7.795 15.498 ( 2.148 4.420 4.186) 6.456 15.694 ( -3.153 8.118 -7.229) 11.318 15.890 ( -2.175 -11.398 7.677) 13.913 16.307 ( 3.222 -10.641 -6.866) 13.067 16.556 ( 2.930 -1.022 3.210) 4.465 16.685 ( -2.964 -3.682 -3.615) 5.950 16.840 ( -0.057 2.518 1.370) 2.867 17.049 ( 2.280 2.572 -1.763) 3.862 17.128 ( -0.045 5.843 0.396) 5.856 17.161 ( -0.763 -2.094 -1.408) 2.636 17.231 ( -1.341 1.816 3.358) 4.046 17.477 ( -0.098 4.482 -2.423) 5.096 17.567 ( 2.894 -1.427 3.733) 4.935 17.738 ( -2.592 -3.380 -1.114) 4.403 17.864 ( -2.295 -0.309 2.282) 3.252 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 7.938 6.540 15.475) 18.582 1.837 ( 5.775 8.168 17.473) 20.134 2.091 ( -6.525 -4.973 -4.231) 9.231 2.142 ( -1.168 -9.159 -3.395) 9.837 2.243 ( -12.771 -4.875 -5.665) 14.797 2.293 ( -8.986 -10.556 -8.414) 16.216 2.393 ( -4.459 -5.806 3.001) 7.911 2.448 ( -7.988 -7.363 -3.505) 11.416 2.874 ( 6.866 6.094 -1.308) 9.273 2.959 ( 2.706 3.979 -2.715) 5.525 3.004 ( 1.810 2.255 -3.951) 4.896 3.057 ( 8.202 6.759 3.582) 11.216 3.143 ( 2.944 2.813 3.130) 5.136 3.235 ( 4.322 6.950 2.938) 8.696 3.290 ( 7.919 4.066 -4.466) 9.959 3.379 ( 0.253 5.354 3.139) 6.212 3.420 ( 5.577 3.621 2.900) 7.255 3.460 ( 3.081 1.656 -1.968) 4.013 3.505 ( 3.810 3.104 7.825) 9.241 3.597 ( -1.216 1.126 1.236) 2.067 3.630 ( 2.979 -0.702 -4.216) 5.210 3.652 ( -2.193 -1.394 -1.082) 2.815 3.689 ( -2.658 -2.586 4.645) 5.944 3.774 ( -0.817 -0.015 1.904) 2.072 3.825 ( 4.799 6.693 -7.969) 11.461 3.901 ( 9.383 4.403 -9.596) 14.125 3.961 ( 2.903 6.594 -11.404) 13.489 4.018 ( -3.514 -5.464 4.661) 7.995 4.182 ( -18.491 9.987 -12.255) 24.328 4.211 ( 9.847 -17.792 -14.247) 24.829 4.400 ( -3.603 -5.761 5.113) 8.504 4.511 ( -4.966 0.240 11.782) 12.788 4.643 ( -2.985 -6.510 10.411) 12.636 4.695 ( -6.110 -7.964 4.464) 10.985 4.792 ( -11.341 -6.596 3.688) 13.628 4.958 ( -10.418 -11.939 6.514) 17.132 5.405 ( 7.498 6.162 -4.090) 10.532 5.507 ( 1.984 9.247 -0.777) 9.489 5.568 ( 7.518 -1.300 -2.043) 7.899 5.738 ( 3.811 6.426 -1.346) 7.591 5.801 ( -2.732 0.058 7.834) 8.297 5.918 ( 0.329 -0.510 2.154) 2.238 5.966 ( 2.366 -2.579 2.040) 4.051 5.980 ( 0.319 3.104 -6.364) 7.088 6.068 ( 2.356 1.898 -3.576) 4.684 6.162 ( -3.106 -2.796 -7.032) 8.181 6.220 ( 1.182 2.222 5.059) 5.650 6.310 ( -2.503 -2.953 -1.562) 4.175 8.492 ( 7.385 9.994 -4.757) 13.306 8.628 ( 11.628 5.536 -0.262) 12.881 8.789 ( -3.656 3.990 -7.361) 9.136 8.918 ( 7.533 -3.251 -1.813) 8.402 8.958 ( -2.782 3.553 -5.255) 6.927 9.034 ( -0.159 -0.513 -10.186) 10.200 9.161 ( 1.591 1.891 1.165) 2.732 9.227 ( -1.721 -0.270 -2.034) 2.678 9.365 ( 7.271 7.009 -4.033) 10.875 9.487 ( 6.835 11.222 -3.439) 13.582 9.525 ( 10.250 6.623 -5.523) 13.395 9.676 ( 12.103 -3.088 -1.201) 12.549 9.718 ( 0.607 4.760 -5.406) 7.228 9.759 ( -4.446 6.424 -5.963) 9.828 9.807 ( 0.824 1.887 -2.032) 2.893 9.941 ( -4.821 -0.019 -1.900) 5.182 9.965 ( 0.146 -8.260 -2.603) 8.661 10.196 ( 7.630 1.132 8.048) 11.147 10.320 ( -5.183 5.475 5.944) 9.600 10.421 ( 0.691 1.626 5.232) 5.522 10.446 ( -0.405 -2.896 2.289) 3.714 10.495 ( -6.151 -7.326 -4.555) 10.595 10.556 ( -7.808 -5.187 9.210) 13.142 10.691 ( -0.965 -0.014 -0.113) 0.972 10.763 ( 3.319 -1.787 -6.667) 7.659 10.861 ( -5.673 -4.694 7.998) 10.871 10.887 ( -6.528 -6.836 2.144) 9.693 11.114 ( 0.808 0.198 1.119) 1.394 11.170 ( -2.877 -1.194 -0.249) 3.125 11.193 ( -3.418 -4.406 4.781) 7.345 11.266 ( -0.438 1.287 2.365) 2.728 11.352 ( -2.985 -5.166 -2.700) 6.549 11.518 ( 4.420 4.099 7.171) 9.368 11.571 ( 0.092 3.606 9.016) 9.710 11.690 ( 5.474 -3.283 -2.221) 6.759 11.714 ( -2.351 1.928 -3.500) 4.636 11.799 ( -3.287 -0.779 -2.949) 4.484 11.836 ( -0.855 0.655 -3.319) 3.489 11.907 ( 0.902 1.159 -3.201) 3.522 11.954 ( -0.112 -3.119 3.848) 4.955 12.044 ( -4.288 -3.096 -0.810) 5.351 12.165 ( -1.760 -3.289 4.819) 6.094 12.187 ( -3.563 -1.614 2.934) 4.889 12.252 ( -4.825 -5.466 -0.379) 7.301 12.952 ( 5.820 6.453 -6.580) 10.900 13.042 ( 3.725 2.811 -2.503) 5.296 13.484 ( -6.065 -5.728 5.476) 9.979 13.490 ( -5.661 -5.819 3.859) 8.989 13.793 ( 2.599 4.370 0.300) 5.094 13.841 ( 2.320 0.750 -3.219) 4.038 13.928 ( 1.252 0.044 4.770) 4.931 13.984 ( -2.327 -1.410 0.750) 2.822 14.113 ( 2.821 2.487 -5.510) 6.671 14.185 ( 0.985 1.717 0.670) 2.090 14.230 ( 0.103 0.087 0.493) 0.511 14.268 ( -2.039 -2.281 -0.615) 3.120 15.341 ( 4.192 5.132 6.279) 9.129 15.459 ( 1.262 -0.073 -4.848) 5.011 15.559 ( 0.396 0.312 -7.173) 7.191 15.975 ( -8.732 -7.912 10.621) 15.864 16.488 ( 5.197 4.116 8.030) 10.413 16.596 ( -0.302 0.488 -0.222) 0.616 16.666 ( -0.631 -0.904 -2.598) 2.823 16.817 ( -1.787 -1.473 1.048) 2.542 17.041 ( 1.876 2.558 -3.076) 4.419 17.057 ( 1.412 1.034 -4.716) 5.030 17.173 ( 1.315 -0.632 1.469) 2.070 17.203 ( -2.423 -0.762 -0.604) 2.611 17.432 ( 4.172 3.709 -5.358) 7.738 17.630 ( -1.240 -0.289 4.416) 4.596 17.715 ( -3.019 -3.411 -0.104) 4.556 17.849 ( -3.033 -3.238 3.226) 5.486 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 14.201 14.201 14.201) 24.597 1.369 ( 14.201 14.201 14.201) 24.597 2.216 ( -4.694 -4.694 -4.694) 8.130 2.279 ( 16.607 16.607 16.607) 28.764 2.341 ( -5.315 -5.315 -5.315) 9.205 2.341 ( -5.315 -5.315 -5.315) 9.205 2.597 ( -1.640 -1.640 -1.640) 2.840 2.633 ( -10.582 -10.582 -10.582) 18.329 2.633 ( -10.582 -10.582 -10.582) 18.329 2.857 ( 4.911 4.911 4.911) 8.506 3.002 ( 1.294 1.294 1.294) 2.241 3.002 ( 1.294 1.294 1.294) 2.241 3.160 ( 0.118 0.118 0.118) 0.204 3.207 ( 2.392 2.392 2.392) 4.144 3.207 ( 2.392 2.392 2.392) 4.144 3.323 ( 4.820 4.820 4.820) 8.348 3.323 ( 4.820 4.820 4.820) 8.348 3.374 ( 7.218 7.218 7.218) 12.502 3.487 ( -1.639 -1.639 -1.639) 2.839 3.621 ( -1.329 -1.329 -1.329) 2.302 3.621 ( -1.329 -1.329 -1.329) 2.302 3.716 ( -3.517 -3.517 -3.517) 6.092 3.838 ( -2.525 -2.525 -2.525) 4.373 3.838 ( -2.525 -2.525 -2.525) 4.373 3.851 ( -3.600 -3.600 -3.600) 6.235 4.011 ( 3.620 3.620 3.620) 6.271 4.089 ( -0.716 -0.716 -0.716) 1.240 4.089 ( -0.716 -0.716 -0.716) 1.240 4.293 ( 1.780 1.780 1.780) 3.084 4.293 ( 1.780 1.780 1.780) 3.084 4.487 ( -3.245 -3.245 -3.245) 5.620 4.511 ( -2.251 -2.251 -2.251) 3.899 4.511 ( -2.251 -2.251 -2.251) 3.899 4.798 ( -7.698 -7.698 -7.698) 13.333 4.801 ( -7.489 -7.489 -7.489) 12.972 4.801 ( -7.489 -7.489 -7.489) 12.972 5.413 ( 2.776 2.776 2.776) 4.807 5.551 ( 2.147 2.147 2.147) 3.718 5.573 ( 3.227 3.227 3.227) 5.590 5.573 ( 3.227 3.227 3.227) 5.590 5.742 ( 4.169 4.169 4.169) 7.221 5.742 ( 4.169 4.169 4.169) 7.221 5.840 ( 4.010 4.010 4.010) 6.946 6.021 ( 4.891 4.891 4.891) 8.471 6.021 ( 4.891 4.891 4.891) 8.471 6.322 ( -6.959 -6.959 -6.959) 12.054 6.367 ( -4.807 -4.807 -4.807) 8.326 6.367 ( -4.807 -4.807 -4.807) 8.326 8.544 ( 3.922 3.922 3.922) 6.793 8.544 ( 3.922 3.922 3.922) 6.793 8.856 ( -2.025 -2.025 -2.025) 3.507 9.061 ( -1.200 -1.200 -1.200) 2.078 9.061 ( -1.200 -1.200 -1.200) 2.078 9.169 ( -4.973 -4.973 -4.973) 8.614 9.288 ( -4.301 -4.301 -4.301) 7.450 9.288 ( -4.301 -4.301 -4.301) 7.450 9.306 ( 5.625 5.625 5.625) 9.744 9.512 ( 6.087 6.087 6.087) 10.543 9.573 ( 2.202 2.202 2.202) 3.815 9.573 ( 2.202 2.202 2.202) 3.815 9.744 ( -0.351 -0.351 -0.351) 0.608 9.744 ( -0.351 -0.351 -0.351) 0.608 9.908 ( 1.984 1.984 1.984) 3.436 9.908 ( 1.984 1.984 1.984) 3.436 10.061 ( 0.849 0.849 0.849) 1.470 10.111 ( 0.340 0.340 0.340) 0.589 10.306 ( 3.727 3.727 3.727) 6.455 10.389 ( -1.556 -1.556 -1.556) 2.695 10.389 ( -1.556 -1.556 -1.556) 2.695 10.444 ( -2.385 -2.385 -2.385) 4.130 10.444 ( -2.385 -2.385 -2.385) 4.130 10.722 ( -0.790 -0.790 -0.790) 1.368 10.832 ( 3.882 3.882 3.882) 6.725 10.832 ( 3.882 3.882 3.882) 6.725 10.927 ( -7.903 -7.903 -7.903) 13.688 11.027 ( -3.995 -3.995 -3.995) 6.919 11.099 ( 3.656 3.656 3.656) 6.332 11.099 ( 3.656 3.656 3.656) 6.332 11.337 ( 0.812 0.812 0.812) 1.407 11.337 ( 0.812 0.812 0.812) 1.407 11.449 ( -3.213 -3.213 -3.213) 5.565 11.449 ( -3.213 -3.213 -3.213) 5.565 11.750 ( 1.066 1.066 1.066) 1.847 11.750 ( 1.066 1.066 1.066) 1.847 11.807 ( 0.237 0.237 0.237) 0.410 11.905 ( -0.213 -0.213 -0.213) 0.370 11.905 ( -0.213 -0.213 -0.213) 0.370 12.038 ( 0.509 0.509 0.509) 0.881 12.038 ( 0.509 0.509 0.509) 0.881 12.048 ( 0.152 0.152 0.152) 0.264 12.242 ( -9.351 -9.351 -9.351) 16.196 12.342 ( -5.040 -5.040 -5.040) 8.729 13.050 ( 1.700 1.700 1.700) 2.944 13.050 ( 1.700 1.700 1.700) 2.944 13.402 ( -1.537 -1.537 -1.537) 2.663 13.471 ( -2.560 -2.560 -2.560) 4.434 13.765 ( 3.223 3.223 3.223) 5.583 13.765 ( 3.223 3.223 3.223) 5.583 13.956 ( -0.361 -0.361 -0.361) 0.626 13.956 ( -0.361 -0.361 -0.361) 0.626 14.121 ( 2.567 2.567 2.567) 4.446 14.230 ( -0.846 -0.846 -0.846) 1.465 14.271 ( -1.950 -1.950 -1.950) 3.377 14.271 ( -1.950 -1.950 -1.950) 3.377 15.176 ( 4.578 4.578 4.578) 7.930 15.581 ( -0.932 -0.932 -0.932) 1.615 15.743 ( -1.284 -1.284 -1.284) 2.223 15.743 ( -1.284 -1.284 -1.284) 2.223 16.256 ( 7.974 7.974 7.974) 13.812 16.601 ( 1.812 1.812 1.812) 3.139 16.601 ( 1.812 1.812 1.812) 3.139 16.857 ( -1.655 -1.655 -1.655) 2.867 17.113 ( 0.412 0.412 0.412) 0.714 17.113 ( 0.412 0.412 0.412) 0.714 17.201 ( -2.275 -2.275 -2.275) 3.940 17.201 ( -2.275 -2.275 -2.275) 3.940 17.495 ( -0.173 -0.173 -0.173) 0.300 17.646 ( 0.334 0.334 0.334) 0.579 17.646 ( 0.334 0.334 0.334) 0.579 17.841 ( -2.133 -2.133 -2.133) 3.694 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 8.075 12.986 11.604) 19.196 1.759 ( 5.889 13.726 15.489) 21.517 2.034 ( 2.767 -8.845 -9.113) 12.997 2.141 ( -3.077 -9.960 -12.491) 16.269 2.234 ( -8.788 -4.093 0.253) 9.698 2.316 ( -14.537 0.963 -0.817) 14.592 2.324 ( -8.344 -7.348 -7.853) 13.612 2.410 ( -14.101 -6.394 -5.984) 16.599 2.924 ( 6.680 5.270 4.825) 9.781 2.999 ( 3.850 -1.790 -1.070) 4.379 3.058 ( 0.522 2.070 2.833) 3.547 3.079 ( 13.627 16.054 14.262) 25.433 3.129 ( 0.122 -1.670 -1.802) 2.460 3.251 ( 4.588 -2.236 3.197) 6.023 3.298 ( 4.285 5.657 1.120) 7.185 3.397 ( 7.382 -3.207 -2.198) 8.343 3.428 ( 3.035 6.343 3.195) 7.723 3.483 ( -0.635 2.106 4.051) 4.609 3.539 ( 6.914 4.076 0.569) 8.046 3.575 ( -0.688 -4.394 2.026) 4.888 3.609 ( -2.019 1.486 -0.938) 2.677 3.654 ( 1.843 -1.748 -1.210) 2.814 3.728 ( 1.587 -0.039 0.407) 1.638 3.816 ( -2.073 8.665 -7.811) 11.848 3.833 ( -2.638 -8.112 7.115) 11.108 4.004 ( 8.093 -8.811 -4.032) 12.625 4.027 ( 6.678 4.525 -4.707) 9.340 4.112 ( 8.179 -14.295 -6.274) 17.624 4.229 ( -0.607 6.863 -1.860) 7.137 4.278 ( 4.888 -3.883 3.534) 7.173 4.375 ( 0.421 -1.927 0.470) 2.028 4.455 ( -1.486 -3.659 -10.386) 11.112 4.517 ( -10.551 8.404 2.191) 13.666 4.614 ( -17.583 -4.851 6.145) 19.247 4.670 ( -14.030 -3.985 -1.806) 14.696 4.732 ( -16.563 -0.852 -5.855) 17.588 5.485 ( 6.328 2.895 1.821) 7.193 5.538 ( 8.860 -3.250 0.320) 9.442 5.645 ( -0.157 7.947 -2.262) 8.264 5.685 ( -1.969 -2.564 5.201) 6.124 5.824 ( 4.642 2.944 4.738) 7.257 5.854 ( 2.982 2.637 1.599) 4.290 5.950 ( -1.756 3.944 3.184) 5.364 6.088 ( 4.276 2.730 0.321) 5.083 6.103 ( -2.097 -7.439 -4.427) 8.907 6.157 ( -0.594 1.039 -0.828) 1.455 6.233 ( -0.013 -2.959 -0.736) 3.049 6.283 ( -2.959 -2.172 -3.167) 4.848 8.602 ( 11.549 2.476 5.192) 12.902 8.715 ( 4.178 5.561 -4.313) 8.184 8.780 ( 4.792 -2.873 5.938) 8.153 8.960 ( 1.945 -5.383 -8.312) 10.092 9.063 ( -3.813 0.784 0.207) 3.898 9.102 ( -2.931 0.215 2.052) 3.584 9.156 ( -4.030 -3.510 -2.528) 5.912 9.194 ( -4.242 -2.699 -3.451) 6.098 9.464 ( 10.748 5.221 5.398) 13.112 9.589 ( 10.315 -5.536 -1.208) 11.769 9.648 ( 8.547 5.415 5.359) 11.449 9.681 ( 7.583 6.752 -0.206) 10.155 9.730 ( 4.226 4.173 0.644) 5.974 9.856 ( 0.502 -5.256 5.634) 7.722 9.894 ( -1.677 0.825 0.704) 1.997 9.951 ( -0.467 5.485 -0.302) 5.513 10.013 ( -6.042 -1.510 -0.594) 6.256 10.133 ( 5.458 -5.513 -10.072) 12.714 10.253 ( -0.023 1.789 6.205) 6.458 10.354 ( -5.142 -2.327 -1.457) 5.830 10.384 ( -4.168 0.649 -0.343) 4.233 10.434 ( 2.426 -0.702 4.059) 4.781 10.505 ( -10.729 4.338 0.308) 11.577 10.631 ( -7.469 -7.599 -6.410) 12.435 10.722 ( -2.082 0.170 -1.620) 2.643 10.789 ( 6.909 -4.061 -4.643) 9.261 10.976 ( -5.825 4.293 4.323) 8.429 11.026 ( -7.970 0.706 1.495) 8.140 11.138 ( -0.610 0.854 -0.491) 1.159 11.152 ( -0.293 -0.511 0.480) 0.760 11.274 ( -1.141 -1.939 -1.019) 2.470 11.322 ( -5.755 -3.027 -4.003) 7.636 11.505 ( 7.894 7.023 5.868) 12.086 11.521 ( 4.926 4.498 6.486) 9.305 11.711 ( 5.279 -0.869 -4.105) 6.743 11.770 ( 3.392 -5.525 -1.898) 6.755 11.809 ( 1.472 0.626 -0.326) 1.633 11.855 ( 1.616 -1.532 -3.169) 3.874 11.905 ( -4.152 0.550 3.815) 5.665 11.996 ( -3.309 -2.177 -4.810) 6.231 12.039 ( -3.001 -2.309 3.098) 4.893 12.062 ( -6.784 1.983 -4.572) 8.418 12.120 ( -5.115 1.235 3.755) 6.464 12.216 ( -4.449 -4.029 -4.413) 7.450 13.069 ( 6.104 0.053 1.856) 6.380 13.088 ( 4.360 1.083 -0.931) 4.588 13.380 ( -7.339 -0.121 0.104) 7.340 13.405 ( -7.775 -1.836 -1.892) 8.210 13.830 ( 3.929 1.094 3.197) 5.182 13.852 ( 2.400 2.531 0.540) 3.529 13.929 ( 1.129 0.739 -1.281) 1.861 13.951 ( 0.062 -1.778 0.095) 1.782 14.185 ( 1.142 1.282 2.021) 2.652 14.202 ( 1.248 1.085 -2.665) 3.137 14.220 ( -0.200 -3.274 1.763) 3.724 14.242 ( -1.604 -0.113 -2.084) 2.632 15.328 ( 5.483 6.146 6.453) 10.463 15.493 ( 6.326 -5.125 -5.495) 9.822 15.715 ( -6.405 2.831 -1.381) 7.138 15.741 ( -6.293 -2.976 1.426) 7.106 16.464 ( 5.976 6.884 6.559) 11.231 16.587 ( 5.483 -2.138 -2.015) 6.221 16.699 ( -2.806 3.589 3.560) 5.782 16.789 ( -2.784 -3.162 -3.029) 5.189 17.094 ( 1.681 -0.821 0.037) 1.871 17.113 ( 0.475 -1.578 -2.127) 2.691 17.153 ( -0.980 1.533 0.076) 1.821 17.177 ( -2.529 -1.436 -0.283) 2.922 17.516 ( 2.499 2.178 1.329) 3.572 17.582 ( 4.337 -3.383 -2.181) 5.917 17.714 ( -4.774 2.611 2.309) 5.911 17.778 ( -4.396 -2.302 -2.388) 5.507 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 28.243 -0.000 -0.000) 28.243 0.792 ( 28.692 -0.000 -0.000) 28.692 1.449 ( 52.100 -0.000 -0.000) 52.100 2.417 ( -0.944 0.000 0.000) 0.944 2.562 ( -2.615 0.000 0.000) 2.615 2.613 ( -1.467 0.000 0.000) 1.467 2.646 ( 0.645 -0.000 -0.000) 0.645 2.686 ( -5.470 0.000 0.000) 5.470 2.900 ( -3.856 0.000 0.000) 3.856 2.906 ( 1.140 -0.000 -0.000) 1.140 2.917 ( 0.220 -0.000 -0.000) 0.220 2.979 ( -4.249 0.000 0.000) 4.249 3.104 ( -17.160 0.000 0.000) 17.160 3.130 ( 7.403 -0.000 -0.000) 7.403 3.162 ( 1.281 -0.000 -0.000) 1.281 3.260 ( 15.378 -0.000 -0.000) 15.378 3.284 ( -0.592 0.000 0.000) 0.592 3.327 ( -7.503 0.000 0.000) 7.503 3.431 ( -12.500 0.000 0.000) 12.500 3.650 ( -7.672 0.000 0.000) 7.672 3.712 ( -5.550 0.000 0.000) 5.550 3.781 ( 1.897 -0.000 -0.000) 1.897 3.870 ( -4.659 0.000 0.000) 4.659 3.889 ( -14.002 0.000 0.000) 14.002 3.922 ( -5.954 0.000 0.000) 5.954 3.986 ( -7.794 0.000 0.000) 7.794 4.100 ( -2.034 0.000 0.000) 2.034 4.122 ( 4.372 -0.000 -0.000) 4.372 4.123 ( -7.020 0.000 0.000) 7.020 4.398 ( 6.636 -0.000 -0.000) 6.636 4.522 ( 8.658 -0.000 -0.000) 8.658 4.607 ( 10.863 -0.000 -0.000) 10.863 4.677 ( 13.115 -0.000 -0.000) 13.115 5.022 ( -11.104 0.000 0.000) 11.104 5.075 ( -11.664 0.000 0.000) 11.664 5.143 ( -8.791 0.000 0.000) 8.791 5.162 ( -11.289 0.000 0.000) 11.289 5.392 ( -1.150 0.000 0.000) 1.150 5.469 ( 5.359 -0.000 -0.000) 5.359 5.509 ( 0.877 -0.000 -0.000) 0.877 5.642 ( 6.805 -0.000 -0.000) 6.805 5.660 ( 9.661 -0.000 -0.000) 9.661 5.710 ( 7.264 -0.000 -0.000) 7.264 5.733 ( 13.610 -0.000 -0.000) 13.610 5.828 ( 12.973 -0.000 -0.000) 12.973 6.467 ( -12.448 0.000 0.000) 12.448 6.550 ( -6.553 0.000 0.000) 6.553 6.567 ( -5.141 0.000 0.000) 5.141 8.323 ( -3.138 0.000 0.000) 3.138 8.326 ( -4.103 0.000 0.000) 4.103 9.001 ( -1.304 0.000 0.000) 1.304 9.075 ( -2.851 0.000 0.000) 2.851 9.197 ( -3.227 0.000 0.000) 3.227 9.216 ( -7.110 0.000 0.000) 7.110 9.297 ( -11.137 0.000 0.000) 11.137 9.367 ( -8.977 0.000 0.000) 8.977 9.399 ( -8.653 0.000 0.000) 8.653 9.439 ( -10.923 0.000 0.000) 10.923 9.519 ( 4.423 -0.000 -0.000) 4.423 9.576 ( 5.504 -0.000 -0.000) 5.504 9.667 ( -9.146 0.000 0.000) 9.146 9.726 ( -3.228 0.000 0.000) 3.228 9.806 ( 4.781 -0.000 -0.000) 4.781 9.903 ( 17.153 -0.000 -0.000) 17.153 9.971 ( -1.250 0.000 0.000) 1.250 10.212 ( 9.252 -0.000 -0.000) 9.252 10.233 ( -13.038 0.000 0.000) 13.038 10.271 ( -6.134 0.000 0.000) 6.134 10.401 ( -1.626 0.000 0.000) 1.626 10.512 ( -0.253 0.000 0.000) 0.253 10.583 ( 7.582 -0.000 -0.000) 7.582 10.591 ( 4.783 -0.000 -0.000) 4.783 10.699 ( 1.300 -0.000 -0.000) 1.300 10.781 ( 16.723 -0.000 -0.000) 16.723 10.856 ( 10.539 -0.000 -0.000) 10.539 10.966 ( 11.622 -0.000 -0.000) 11.622 11.039 ( 8.463 -0.000 -0.000) 8.463 11.253 ( -11.666 0.000 0.000) 11.666 11.414 ( -5.448 0.000 0.000) 5.448 11.448 ( -4.128 0.000 0.000) 4.128 11.535 ( -1.856 0.000 0.000) 1.856 11.646 ( -1.708 0.000 0.000) 1.708 11.656 ( -0.861 0.000 0.000) 0.861 11.777 ( 6.840 -0.000 -0.000) 6.840 11.798 ( -1.981 0.000 0.000) 1.981 11.874 ( 2.475 -0.000 -0.000) 2.475 11.920 ( 3.172 -0.000 -0.000) 3.172 11.929 ( -6.438 0.000 0.000) 6.438 12.015 ( 1.947 -0.000 -0.000) 1.947 12.027 ( -0.501 0.000 0.000) 0.501 12.491 ( -5.809 0.000 0.000) 5.809 12.720 ( -10.395 0.000 0.000) 10.395 12.902 ( -4.649 0.000 0.000) 4.649 12.939 ( -1.177 0.000 0.000) 1.177 13.471 ( 9.779 -0.000 -0.000) 9.779 13.565 ( 4.096 -0.000 -0.000) 4.096 13.592 ( 0.203 -0.000 -0.000) 0.203 13.685 ( 7.210 -0.000 -0.000) 7.210 13.908 ( -5.686 0.000 0.000) 5.686 14.024 ( 1.789 -0.000 -0.000) 1.789 14.044 ( 2.687 -0.000 -0.000) 2.687 14.279 ( -6.290 0.000 0.000) 6.290 14.295 ( -3.010 0.000 0.000) 3.010 14.374 ( 0.485 -0.000 -0.000) 0.485 15.063 ( 3.001 -0.000 -0.000) 3.001 15.619 ( -4.439 0.000 0.000) 4.439 15.677 ( -5.474 0.000 0.000) 5.474 15.918 ( 10.653 -0.000 -0.000) 10.653 15.939 ( 10.965 -0.000 -0.000) 10.965 16.586 ( 4.740 -0.000 -0.000) 4.740 16.607 ( 5.230 -0.000 -0.000) 5.230 16.876 ( -1.826 0.000 0.000) 1.826 17.042 ( -2.658 0.000 0.000) 2.658 17.081 ( 0.504 -0.000 -0.000) 0.504 17.234 ( -7.239 0.000 0.000) 7.239 17.345 ( -1.316 0.000 0.000) 1.316 17.508 ( -5.748 0.000 0.000) 5.748 17.612 ( 2.196 -0.000 -0.000) 2.196 17.677 ( 4.851 -0.000 -0.000) 4.851 17.876 ( 0.362 -0.000 -0.000) 0.362 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 2.282 2.282 -2.282) 3.952 1.998 ( -0.090 -0.804 -2.764) 2.880 1.998 ( 1.337 2.050 1.517) 2.880 2.038 ( -3.476 -3.476 3.476) 6.020 2.097 ( -1.393 -2.755 -4.056) 5.098 2.097 ( 1.331 2.694 4.118) 5.098 2.245 ( -6.550 -6.933 5.021) 10.778 2.245 ( -5.785 -5.403 7.315) 10.778 2.998 ( 2.895 2.895 -2.895) 5.014 3.040 ( 0.550 -0.285 -3.890) 3.939 3.040 ( 2.220 3.055 1.121) 3.939 3.105 ( -2.114 -2.114 2.114) 3.661 3.256 ( 5.580 5.580 -5.580) 9.665 3.383 ( -0.525 -1.608 -3.806) 4.165 3.383 ( 1.640 2.723 2.691) 4.165 3.386 ( -0.640 -0.640 0.640) 1.109 3.476 ( 0.766 0.231 -2.904) 3.013 3.476 ( 1.835 2.370 0.303) 3.013 3.561 ( -3.621 -4.192 1.333) 5.697 3.561 ( -2.477 -1.905 4.764) 5.697 3.657 ( 3.441 2.834 -5.869) 7.370 3.657 ( 4.655 5.262 -2.227) 7.370 3.714 ( 2.785 2.785 -2.785) 4.823 3.854 ( -5.082 -5.082 5.082) 8.802 4.006 ( 2.671 -0.045 -13.536) 13.797 4.006 ( 8.104 10.820 2.761) 13.797 4.009 ( 5.625 5.625 -5.625) 9.743 4.099 ( 4.779 4.779 -4.779) 8.278 4.230 ( 4.592 2.782 -11.832) 12.993 4.230 ( 8.212 10.022 -0.972) 12.993 4.280 ( -3.886 -3.886 3.886) 6.730 4.444 ( -5.801 -7.071 0.721) 9.174 4.444 ( -3.261 -1.991 8.341) 9.174 4.550 ( -7.093 -7.878 3.956) 11.315 4.550 ( -5.525 -4.740 8.662) 11.315 4.566 ( -16.046 -16.046 16.046) 27.792 5.566 ( 4.494 4.494 -4.494) 7.783 5.604 ( 0.663 -0.015 -3.376) 3.441 5.604 ( 2.020 2.698 0.693) 3.441 5.705 ( -3.823 -3.823 3.823) 6.622 5.890 ( 3.404 3.404 -3.404) 5.896 5.925 ( -1.054 -1.054 1.054) 1.826 5.965 ( -0.904 -1.577 -1.790) 2.551 5.965 ( 0.443 1.116 2.251) 2.551 6.153 ( 1.863 1.335 -3.974) 4.588 6.153 ( 2.919 3.447 -0.807) 4.588 6.235 ( -2.158 -2.677 0.083) 3.439 6.235 ( -1.120 -0.602 3.195) 3.439 8.718 ( 6.968 6.968 -6.968) 12.069 8.828 ( 1.783 0.467 -7.047) 7.284 8.828 ( 4.415 5.731 0.849) 7.284 8.884 ( -2.141 -2.141 2.141) 3.708 9.023 ( 0.817 -0.324 -5.382) 5.453 9.023 ( 3.100 4.241 1.465) 5.453 9.136 ( -4.848 -5.501 2.238) 7.666 9.136 ( -3.543 -2.890 6.153) 7.666 9.594 ( 8.256 8.256 -8.256) 14.300 9.722 ( 1.494 -0.689 -10.228) 10.360 9.722 ( 5.861 8.045 2.873) 10.360 9.815 ( 3.670 1.565 -12.090) 12.731 9.815 ( 7.880 9.985 0.540) 12.731 9.827 ( -0.151 -0.151 0.151) 0.262 9.864 ( -1.378 -3.016 -5.173) 6.144 9.864 ( 1.897 3.535 4.654) 6.144 10.011 ( 9.074 9.074 -9.074) 15.716 10.198 ( -8.358 -10.639 -0.768) 13.551 10.198 ( -3.795 -1.514 12.921) 13.551 10.284 ( -3.455 -3.455 3.455) 5.985 10.398 ( -4.050 -4.050 4.050) 7.015 10.412 ( -1.330 -1.342 1.281) 2.283 10.412 ( -1.306 -1.293 1.355) 2.283 10.523 ( -12.971 -12.971 12.971) 22.467 10.803 ( 2.047 0.606 -7.812) 8.098 10.803 ( 4.930 6.371 0.835) 8.098 10.839 ( 0.730 0.730 -0.730) 1.265 11.025 ( -7.394 -7.394 7.394) 12.808 11.152 ( 0.883 0.548 -2.222) 2.453 11.152 ( 1.553 1.887 -0.213) 2.453 11.242 ( -2.996 -3.357 1.553) 4.760 11.242 ( -2.275 -1.914 3.717) 4.760 11.650 ( 4.262 4.262 -4.262) 7.382 11.702 ( 2.039 2.039 -2.039) 3.532 11.722 ( 2.525 1.754 -5.609) 6.396 11.722 ( 4.067 4.838 -0.983) 6.396 11.804 ( -1.441 -2.877 -4.303) 5.373 11.804 ( 1.431 2.867 4.313) 5.373 11.899 ( -5.496 -6.304 2.267) 8.665 11.899 ( -3.882 -3.074 7.111) 8.665 11.977 ( 3.943 3.943 -3.943) 6.830 12.108 ( -3.955 -4.673 1.084) 6.218 12.108 ( -2.520 -1.802 5.391) 6.218 12.110 ( -2.534 -2.534 2.534) 4.390 13.117 ( 5.592 5.592 -5.592) 9.686 13.138 ( 3.739 3.739 -3.739) 6.476 13.322 ( -5.637 -5.701 5.379) 9.654 13.322 ( -5.508 -5.443 5.766) 9.654 13.881 ( 1.602 1.271 -2.926) 3.569 13.881 ( 2.264 2.595 -0.940) 3.569 13.937 ( -1.288 -1.640 -0.123) 2.089 13.937 ( -0.582 -0.230 1.993) 2.089 14.186 ( 2.224 2.224 -2.224) 3.852 14.209 ( 0.484 0.484 -0.484) 0.838 14.226 ( -0.903 -1.096 0.133) 1.427 14.226 ( -0.518 -0.326 1.289) 1.427 15.492 ( 2.183 1.023 -6.823) 7.236 15.492 ( 4.503 5.663 0.137) 7.236 15.557 ( 0.962 0.962 -0.962) 1.666 15.738 ( -8.776 -8.776 8.776) 15.200 16.595 ( 2.469 2.469 -2.469) 4.276 16.642 ( -0.403 -1.962 -5.833) 6.167 16.642 ( 2.715 4.274 3.521) 6.167 16.745 ( -3.488 -3.488 3.488) 6.041 17.097 ( 1.660 1.577 -1.991) 3.035 17.097 ( 1.826 1.908 -1.494) 3.035 17.155 ( -1.709 -1.834 1.208) 2.783 17.155 ( -1.458 -1.333 1.959) 2.783 17.552 ( 4.462 4.462 -4.462) 7.728 17.640 ( -1.715 -3.038 -3.576) 4.996 17.640 ( 0.930 2.253 4.361) 4.996 17.736 ( -4.763 -4.763 4.763) 8.250 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 25.791 -10.393 -0.000) 27.806 1.254 ( 24.595 -10.570 -0.000) 26.770 2.204 ( 44.845 -9.394 -0.000) 45.819 2.328 ( -3.361 9.996 0.000) 10.546 2.521 ( -1.920 6.404 0.000) 6.686 2.529 ( -1.316 0.291 0.000) 1.348 2.610 ( -1.304 -2.784 0.000) 3.075 2.718 ( -12.036 11.679 0.000) 16.770 2.724 ( -3.888 -4.478 0.000) 5.931 2.853 ( -15.547 3.724 0.000) 15.987 2.876 ( -3.041 -0.356 0.000) 3.062 2.922 ( -1.936 -1.449 0.000) 2.418 3.037 ( -1.785 -9.201 -0.000) 9.372 3.066 ( -4.560 -1.961 0.000) 4.964 3.196 ( -3.700 0.312 0.000) 3.713 3.249 ( 4.447 -1.152 -0.000) 4.594 3.297 ( -12.335 -2.005 0.000) 12.496 3.391 ( 12.374 2.178 -0.000) 12.564 3.475 ( 15.001 0.645 -0.000) 15.015 3.570 ( -10.054 1.592 0.000) 10.180 3.579 ( 0.494 0.696 -0.000) 0.854 3.697 ( -11.334 -2.164 0.000) 11.539 3.757 ( -5.032 1.898 0.000) 5.379 3.822 ( -6.961 -0.957 0.000) 7.026 3.837 ( -9.528 -6.771 0.000) 11.689 3.878 ( -14.531 -8.654 0.000) 16.913 4.059 ( -0.250 4.237 0.000) 4.244 4.125 ( 4.777 3.776 -0.000) 6.089 4.187 ( 6.006 3.970 -0.000) 7.199 4.481 ( 10.444 -0.145 -0.000) 10.445 4.595 ( -3.188 20.161 0.000) 20.411 4.653 ( 10.241 3.402 -0.000) 10.791 4.732 ( -1.545 12.261 0.000) 12.358 4.824 ( 5.864 -0.992 -0.000) 5.947 4.896 ( -10.170 -2.496 0.000) 10.471 5.120 ( -3.524 -8.895 0.000) 9.568 5.219 ( -6.287 -14.017 0.000) 15.363 5.342 ( -3.649 4.270 0.000) 5.616 5.460 ( -0.082 -0.627 -0.000) 0.632 5.602 ( 5.592 -3.316 -0.000) 6.502 5.698 ( 7.576 2.659 -0.000) 8.029 5.793 ( 9.233 0.396 -0.000) 9.242 5.825 ( 4.473 -4.347 -0.000) 6.237 5.956 ( 9.510 -5.687 -0.000) 11.081 6.003 ( 10.113 -1.081 -0.000) 10.170 6.259 ( -16.203 1.018 0.000) 16.235 6.409 ( -8.800 4.751 0.000) 10.001 6.466 ( -6.249 2.978 0.000) 6.923 8.281 ( -3.635 -2.328 0.000) 4.317 8.381 ( -2.868 -11.995 -0.000) 12.333 8.986 ( -11.567 9.927 0.000) 15.242 8.993 ( -9.939 -0.941 0.000) 9.984 9.025 ( -0.646 -5.671 -0.000) 5.708 9.135 ( -9.380 0.335 0.000) 9.386 9.146 ( -5.541 -0.608 0.000) 5.574 9.216 ( -13.043 1.954 0.000) 13.188 9.295 ( -0.267 0.865 0.000) 0.905 9.312 ( -5.271 -2.056 0.000) 5.658 9.569 ( -2.320 1.569 0.000) 2.800 9.588 ( 2.080 -1.893 -0.000) 2.813 9.670 ( -6.746 -1.430 0.000) 6.896 9.784 ( -1.304 -12.641 -0.000) 12.708 9.899 ( 4.524 -2.612 -0.000) 5.224 9.962 ( 2.050 -0.758 -0.000) 2.185 10.019 ( -15.269 -1.112 0.000) 15.310 10.097 ( 13.917 4.245 -0.000) 14.550 10.177 ( 2.320 9.037 0.000) 9.330 10.236 ( -2.770 -3.009 0.000) 4.090 10.474 ( 6.241 1.872 -0.000) 6.515 10.574 ( -3.029 -14.436 -0.000) 14.750 10.575 ( 2.164 7.143 -0.000) 7.463 10.668 ( 7.113 2.287 -0.000) 7.472 10.788 ( 6.296 0.322 -0.000) 6.305 10.937 ( 5.796 -2.439 -0.000) 6.288 11.067 ( -4.119 6.655 0.000) 7.826 11.084 ( 9.671 4.354 -0.000) 10.606 11.112 ( 10.464 -6.856 -0.000) 12.511 11.147 ( 7.740 1.119 -0.000) 7.821 11.334 ( -2.801 -0.265 0.000) 2.813 11.365 ( -5.289 1.292 0.000) 5.445 11.492 ( -1.231 4.392 0.000) 4.561 11.587 ( -1.472 3.634 0.000) 3.921 11.664 ( 0.172 -1.522 -0.000) 1.532 11.774 ( -2.251 -0.458 0.000) 2.297 11.834 ( -2.893 4.145 0.000) 5.055 11.864 ( 3.152 -0.022 -0.000) 3.152 11.874 ( 2.542 3.251 -0.000) 4.127 11.996 ( 4.471 -2.841 -0.000) 5.297 12.055 ( 0.731 -2.241 -0.000) 2.357 12.068 ( 3.552 -2.622 -0.000) 4.415 12.383 ( -6.152 3.285 0.000) 6.974 12.516 ( -6.948 8.947 0.000) 11.328 12.844 ( -5.949 -3.121 0.000) 6.718 12.980 ( -2.389 -6.099 0.000) 6.550 13.561 ( 6.864 3.443 -0.000) 7.679 13.611 ( -0.047 -2.437 -0.000) 2.437 13.614 ( 5.100 1.955 -0.000) 5.462 13.812 ( 9.046 -1.000 -0.000) 9.101 13.851 ( -5.451 -3.084 0.000) 6.263 14.023 ( 2.571 4.262 -0.000) 4.978 14.095 ( 2.194 -2.188 -0.000) 3.099 14.180 ( -8.226 -0.545 0.000) 8.244 14.244 ( -2.447 0.951 0.000) 2.625 14.361 ( -0.417 2.236 0.000) 2.275 15.137 ( 5.785 -1.913 -0.000) 6.093 15.536 ( -4.652 2.399 0.000) 5.234 15.629 ( -7.148 -4.584 0.000) 8.491 15.997 ( 12.890 6.921 -0.000) 14.631 16.191 ( 12.813 -7.176 -0.000) 14.686 16.612 ( 3.438 6.635 -0.000) 7.473 16.673 ( 5.110 -2.252 -0.000) 5.584 16.842 ( -3.401 -0.162 0.000) 3.405 17.007 ( -3.209 -1.261 0.000) 3.448 17.125 ( 0.825 -3.987 -0.000) 4.072 17.130 ( -7.545 0.062 0.000) 7.545 17.290 ( -2.765 3.436 0.000) 4.410 17.440 ( -7.371 -2.905 0.000) 7.923 17.616 ( 4.397 5.076 -0.000) 6.716 17.747 ( 4.803 -0.302 -0.000) 4.813 17.891 ( 0.665 -0.302 -0.000) 0.730 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 24.230 -0.000 10.910) 26.573 1.247 ( 26.274 -0.000 10.227) 28.194 2.206 ( 45.472 -0.000 9.728) 46.501 2.330 ( -3.132 -0.000 -10.906) 11.346 2.451 ( -3.711 0.000 -3.607) 5.175 2.562 ( -1.850 -0.000 -2.895) 3.436 2.644 ( -4.124 0.000 -2.409) 4.776 2.725 ( -3.425 0.000 8.005) 8.707 2.732 ( -9.792 -0.000 -10.048) 14.030 2.814 ( -7.683 0.000 0.439) 7.695 2.916 ( -6.883 0.000 -0.982) 6.952 2.944 ( -0.175 0.000 2.856) 2.861 3.021 ( -3.282 0.000 8.924) 9.508 3.072 ( -5.384 0.000 0.120) 5.386 3.163 ( -7.416 0.000 -2.196) 7.734 3.258 ( 8.559 -0.000 1.189) 8.642 3.263 ( -12.694 0.000 -0.654) 12.711 3.391 ( 11.917 -0.000 -1.851) 12.060 3.499 ( 14.269 -0.000 1.361) 14.334 3.541 ( -9.351 0.000 -4.333) 10.307 3.602 ( -2.413 0.000 2.192) 3.260 3.708 ( -9.006 0.000 3.844) 9.792 3.762 ( -8.631 0.000 -1.262) 8.723 3.788 ( -1.753 0.000 -0.379) 1.794 3.862 ( -12.482 0.000 5.510) 13.644 3.891 ( -13.715 0.000 10.066) 17.012 4.042 ( 0.227 -0.000 -6.618) 6.622 4.093 ( 3.649 -0.000 -3.910) 5.348 4.291 ( 8.354 -0.000 8.073) 11.618 4.422 ( 0.766 -0.000 -12.297) 12.320 4.510 ( 8.272 -0.000 -13.222) 15.597 4.695 ( -6.290 -0.000 -14.741) 16.027 4.722 ( 11.861 -0.000 -9.141) 14.975 4.875 ( 7.425 -0.000 5.253) 9.096 4.957 ( -10.907 0.000 5.339) 12.143 5.094 ( -6.987 0.000 10.018) 12.214 5.143 ( -4.446 0.000 2.258) 4.987 5.361 ( -2.054 0.000 3.048) 3.675 5.474 ( -1.803 -0.000 -2.786) 3.318 5.594 ( 5.683 0.000 6.146) 8.371 5.751 ( 7.495 -0.000 -5.033) 9.028 5.759 ( 7.235 -0.000 2.804) 7.760 5.821 ( 7.739 -0.000 4.540) 8.973 5.956 ( 8.056 -0.000 4.992) 9.477 5.998 ( 10.021 -0.000 0.520) 10.034 6.255 ( -15.868 0.000 -1.586) 15.947 6.424 ( -9.198 0.000 -2.495) 9.530 6.456 ( -5.797 0.000 -4.407) 7.282 8.310 ( -0.419 0.000 2.771) 2.803 8.360 ( -6.895 0.000 12.489) 14.266 8.898 ( -2.317 -0.000 -8.883) 9.181 9.004 ( -9.233 0.000 2.868) 9.668 9.073 ( -13.870 0.000 -0.117) 13.870 9.132 ( -8.930 0.000 -0.772) 8.964 9.214 ( -2.935 0.000 7.936) 8.461 9.250 ( -1.080 -0.000 -3.593) 3.752 9.251 ( -14.871 0.000 1.784) 14.978 9.332 ( -4.316 0.000 2.101) 4.801 9.499 ( 0.605 -0.000 -5.409) 5.443 9.554 ( -4.382 -0.000 -4.721) 6.441 9.677 ( 1.032 0.000 4.169) 4.294 9.799 ( 2.323 0.000 11.757) 11.985 9.899 ( 5.596 -0.000 3.683) 6.700 9.950 ( 1.124 -0.000 0.147) 1.134 10.004 ( -18.448 0.000 -1.172) 18.485 10.042 ( 5.851 -0.000 -10.633) 12.137 10.259 ( 6.978 -0.000 6.148) 9.300 10.366 ( 4.108 -0.000 -0.664) 4.162 10.368 ( -4.991 0.000 1.686) 5.268 10.555 ( 2.230 0.000 7.584) 7.905 10.624 ( 7.942 -0.000 -5.101) 9.439 10.701 ( 1.619 -0.000 -1.476) 2.191 10.726 ( 7.717 -0.000 2.142) 8.009 10.991 ( 1.366 -0.000 -3.873) 4.106 10.998 ( 8.275 -0.000 0.183) 8.277 11.083 ( 6.482 -0.000 -1.196) 6.591 11.149 ( 3.876 -0.000 2.241) 4.477 11.156 ( 8.175 -0.000 -0.028) 8.175 11.301 ( -4.724 -0.000 -7.658) 8.998 11.335 ( -4.962 0.000 -0.142) 4.964 11.513 ( -0.346 -0.000 -1.598) 1.635 11.615 ( 0.950 -0.000 -1.192) 1.524 11.639 ( -1.279 -0.000 -1.527) 1.992 11.763 ( -2.346 0.000 0.104) 2.348 11.828 ( 4.519 -0.000 -4.337) 6.264 11.893 ( -4.601 0.000 4.354) 6.334 11.918 ( 2.005 -0.000 -1.440) 2.469 11.984 ( 1.082 -0.000 -3.321) 3.493 12.004 ( 4.138 0.000 4.166) 5.872 12.089 ( 4.600 -0.000 3.203) 5.605 12.384 ( -6.126 0.000 -3.247) 6.933 12.515 ( -7.517 -0.000 -8.817) 11.587 12.887 ( -7.607 0.000 7.237) 10.499 12.925 ( -0.432 0.000 0.495) 0.657 13.570 ( 1.917 -0.000 -1.741) 2.589 13.577 ( 7.664 -0.000 -1.819) 7.877 13.679 ( 2.704 0.000 5.206) 5.866 13.792 ( 9.546 -0.000 -1.588) 9.677 13.828 ( -6.233 0.000 0.447) 6.249 14.023 ( 2.093 -0.000 -2.977) 3.639 14.110 ( 2.945 -0.000 2.884) 4.122 14.167 ( -7.621 0.000 -1.036) 7.691 14.259 ( -3.933 0.000 0.953) 4.047 14.356 ( 0.048 -0.000 -2.933) 2.934 15.143 ( 6.108 -0.000 2.678) 6.669 15.525 ( -5.139 0.000 -3.622) 6.287 15.613 ( -5.965 0.000 2.530) 6.480 16.064 ( 12.666 -0.000 -3.423) 13.120 16.144 ( 11.640 -0.000 5.890) 13.045 16.600 ( 4.521 -0.000 -6.088) 7.583 16.682 ( 3.565 -0.000 1.645) 3.926 16.852 ( -2.292 0.000 0.913) 2.468 17.023 ( -3.661 0.000 2.965) 4.711 17.095 ( 0.567 0.000 0.896) 1.061 17.130 ( -7.475 0.000 -0.170) 7.477 17.305 ( -1.971 0.000 -1.950) 2.773 17.421 ( -6.978 0.000 0.989) 7.047 17.638 ( 3.378 -0.000 -2.724) 4.340 17.750 ( 5.356 -0.000 0.676) 5.398 17.878 ( 0.319 -0.000 -0.889) 0.944 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.693 ( 19.586 -9.199 -0.000) 21.638 1.720 ( 20.389 -12.781 -0.000) 24.064 2.085 ( -3.721 15.494 0.000) 15.934 2.274 ( -13.914 20.701 0.000) 24.942 2.435 ( -3.083 2.123 0.000) 3.743 2.455 ( 0.042 1.480 0.000) 1.480 2.651 ( -1.994 -6.144 0.000) 6.460 2.689 ( -5.750 -2.246 0.000) 6.173 2.695 ( -4.678 -3.116 0.000) 5.621 2.873 ( -1.629 -4.143 0.000) 4.451 2.902 ( -2.433 1.745 0.000) 2.994 2.915 ( 17.682 -6.992 -0.000) 19.014 3.037 ( -5.098 -4.730 0.000) 6.954 3.112 ( -5.866 0.269 0.000) 5.872 3.166 ( 10.713 -7.107 -0.000) 12.856 3.176 ( -4.130 1.429 0.000) 4.370 3.385 ( 2.579 -11.693 -0.000) 11.974 3.450 ( -9.142 -2.333 0.000) 9.435 3.516 ( 8.413 0.288 -0.000) 8.418 3.581 ( 4.799 0.262 -0.000) 4.806 3.648 ( -4.016 3.972 0.000) 5.648 3.656 ( -0.667 -3.271 -0.000) 3.339 3.697 ( 8.053 -0.406 -0.000) 8.064 3.756 ( -5.228 -1.621 0.000) 5.474 3.807 ( -10.174 -6.279 0.000) 11.956 3.817 ( -14.819 -12.848 0.000) 19.613 3.934 ( -11.722 22.296 0.000) 25.190 3.978 ( 0.191 8.861 0.000) 8.863 4.096 ( 5.598 8.381 -0.000) 10.079 4.381 ( 7.698 6.780 -0.000) 10.258 4.623 ( 3.037 10.841 0.000) 11.259 4.672 ( 9.816 6.149 -0.000) 11.583 4.716 ( 10.894 -3.433 -0.000) 11.422 4.820 ( -3.751 0.705 0.000) 3.817 4.892 ( -1.860 -6.638 -0.000) 6.894 5.164 ( -7.732 7.101 0.000) 10.498 5.224 ( 2.740 -5.201 -0.000) 5.879 5.278 ( -2.925 -1.650 0.000) 3.359 5.581 ( 0.440 -14.616 -0.000) 14.623 5.707 ( 5.056 -1.313 -0.000) 5.224 5.725 ( -3.489 2.591 0.000) 4.346 5.902 ( 9.554 1.210 -0.000) 9.631 5.928 ( -0.712 -5.473 -0.000) 5.519 6.049 ( -12.247 -2.214 0.000) 12.446 6.097 ( 4.687 1.897 -0.000) 5.057 6.118 ( 3.701 -2.620 -0.000) 4.534 6.216 ( -6.469 5.561 0.000) 8.531 6.350 ( -2.565 3.434 0.000) 4.286 8.308 ( -2.128 -7.288 -0.000) 7.592 8.496 ( -4.501 -7.053 0.000) 8.367 8.753 ( -6.524 0.571 0.000) 6.549 8.869 ( -7.933 0.066 0.000) 7.933 9.032 ( -13.128 -3.348 0.000) 13.548 9.046 ( -9.588 -6.833 0.000) 11.774 9.088 ( -3.857 -0.722 0.000) 3.924 9.137 ( 2.331 -7.459 -0.000) 7.815 9.318 ( -3.480 -3.613 0.000) 5.016 9.323 ( 2.876 -1.805 -0.000) 3.396 9.514 ( -7.169 -3.218 0.000) 7.858 9.563 ( -12.488 -2.160 0.000) 12.673 9.595 ( -0.832 0.528 0.000) 0.985 9.842 ( -0.015 2.025 0.000) 2.025 9.870 ( -6.047 -6.770 0.000) 9.078 9.944 ( -2.284 1.052 0.000) 2.515 10.036 ( 2.120 -2.912 -0.000) 3.602 10.138 ( -3.901 -1.224 0.000) 4.088 10.277 ( 7.963 4.304 -0.000) 9.051 10.297 ( 9.485 -11.910 -0.000) 15.226 10.456 ( 0.003 4.305 0.000) 4.305 10.523 ( 2.985 5.788 -0.000) 6.512 10.681 ( 6.122 5.410 -0.000) 8.170 10.756 ( -3.386 4.039 0.000) 5.270 10.770 ( 3.436 -7.179 -0.000) 7.959 10.846 ( 0.154 11.338 0.000) 11.339 11.103 ( 1.681 2.846 -0.000) 3.306 11.135 ( 4.364 -8.219 -0.000) 9.306 11.197 ( -4.190 1.853 0.000) 4.581 11.218 ( 5.345 1.437 -0.000) 5.534 11.308 ( -0.244 1.283 0.000) 1.306 11.395 ( -0.212 7.526 0.000) 7.529 11.476 ( 13.103 -6.797 -0.000) 14.761 11.547 ( 3.550 3.673 -0.000) 5.108 11.643 ( -2.602 7.004 0.000) 7.471 11.723 ( 0.171 1.630 0.000) 1.639 11.774 ( 1.795 4.536 -0.000) 4.878 11.871 ( 3.365 3.428 -0.000) 4.803 11.876 ( -3.166 -3.514 0.000) 4.730 12.065 ( -0.273 0.346 0.000) 0.441 12.114 ( 5.234 -3.480 -0.000) 6.285 12.161 ( 3.734 -1.906 -0.000) 4.193 12.261 ( -3.040 3.624 0.000) 4.731 12.335 ( -2.871 7.681 0.000) 8.199 12.838 ( -5.587 -7.262 0.000) 9.163 12.995 ( -3.911 -2.203 0.000) 4.489 13.580 ( 3.351 3.263 -0.000) 4.677 13.643 ( 4.788 3.873 -0.000) 6.159 13.658 ( 0.347 -4.173 -0.000) 4.187 13.838 ( -3.679 -3.198 0.000) 4.875 13.915 ( 6.663 3.544 -0.000) 7.547 13.994 ( 3.489 4.597 -0.000) 5.771 14.085 ( -7.513 -2.359 0.000) 7.875 14.157 ( 0.903 -3.378 -0.000) 3.496 14.224 ( 0.511 0.226 -0.000) 0.559 14.307 ( -1.024 3.382 0.000) 3.534 15.260 ( 6.186 -3.743 -0.000) 7.230 15.427 ( -4.439 4.901 0.000) 6.613 15.600 ( -8.103 -6.419 0.000) 10.337 16.083 ( 13.727 7.701 -0.000) 15.739 16.432 ( 9.791 -4.279 -0.000) 10.686 16.536 ( -1.053 7.349 0.000) 7.424 16.768 ( 4.220 -2.017 -0.000) 4.677 16.791 ( -3.600 0.267 0.000) 3.610 16.999 ( -2.488 -3.519 0.000) 4.310 17.045 ( -5.957 -1.645 0.000) 6.180 17.190 ( 1.262 -3.292 -0.000) 3.525 17.197 ( -3.661 3.105 0.000) 4.800 17.385 ( -7.213 -3.921 0.000) 8.210 17.613 ( 6.109 5.546 -0.000) 8.251 17.810 ( 3.977 -0.145 -0.000) 3.979 17.884 ( 0.414 2.622 0.000) 2.654 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 23.065 -5.893 5.286) 24.386 1.641 ( 23.222 -6.186 7.283) 25.112 2.264 ( -3.202 7.021 -5.384) 9.409 2.327 ( -3.503 5.371 -10.313) 12.144 2.480 ( -10.135 5.089 -10.751) 15.627 2.514 ( -1.292 2.782 -4.428) 5.387 2.549 ( -9.100 12.891 -2.532) 15.981 2.609 ( -6.490 3.609 -0.505) 7.444 2.697 ( -3.338 -5.175 3.784) 7.228 2.828 ( 17.877 -6.270 3.430) 19.252 2.886 ( 3.851 -3.406 4.860) 7.075 2.949 ( -2.997 0.714 4.247) 5.247 3.028 ( -3.291 -3.968 4.656) 6.947 3.092 ( -0.603 -8.500 1.952) 8.742 3.118 ( 2.037 -10.457 8.844) 13.846 3.168 ( -8.491 -4.554 4.204) 10.512 3.333 ( 0.864 0.398 1.446) 1.731 3.426 ( -5.125 -1.015 -0.020) 5.225 3.525 ( 4.992 1.630 -1.328) 5.417 3.589 ( -1.869 0.393 2.768) 3.363 3.614 ( 2.238 -0.958 -1.157) 2.695 3.655 ( -4.132 -2.720 3.479) 6.048 3.671 ( -6.738 -4.038 0.229) 7.859 3.722 ( -1.429 -3.983 5.133) 6.652 3.763 ( -4.916 -3.211 4.707) 7.525 3.781 ( 0.107 4.449 -2.658) 5.183 4.009 ( 1.281 5.813 -7.906) 9.896 4.150 ( 3.716 2.843 -4.139) 6.247 4.309 ( -1.452 14.885 8.402) 17.155 4.393 ( -10.140 -7.267 -24.269) 27.288 4.544 ( -2.212 12.408 -0.536) 12.615 4.608 ( 8.714 5.912 -6.085) 12.162 4.731 ( 10.489 0.654 -4.849) 11.574 4.848 ( 4.913 3.048 -2.395) 6.258 4.979 ( 6.255 8.668 2.940) 11.086 5.111 ( -2.490 -3.681 -1.148) 4.590 5.178 ( -4.083 -16.065 3.955) 17.041 5.340 ( -2.562 2.208 10.702) 11.224 5.443 ( -2.976 -6.100 -0.901) 6.847 5.669 ( 2.060 -0.932 1.723) 2.842 5.804 ( 4.821 2.210 3.091) 6.139 5.868 ( -0.428 -4.030 1.567) 4.345 5.929 ( 7.036 -0.142 1.614) 7.220 5.973 ( -9.275 -4.412 -0.500) 10.283 6.078 ( 0.061 3.519 -2.988) 4.617 6.160 ( 7.438 -1.861 1.724) 7.859 6.263 ( -9.997 3.671 -2.052) 10.845 6.373 ( -3.960 1.540 -2.075) 4.729 8.291 ( -4.548 -3.527 7.786) 9.682 8.396 ( -0.233 -10.036 5.029) 11.228 8.811 ( -14.787 4.042 1.873) 15.443 8.877 ( -7.715 -2.716 -0.901) 8.229 8.900 ( -7.900 -4.354 0.019) 9.020 9.011 ( -13.257 -2.754 2.792) 13.825 9.088 ( -5.263 -1.894 2.214) 6.016 9.166 ( -3.988 -0.048 9.137) 9.969 9.260 ( -0.900 -2.647 -0.310) 2.813 9.318 ( -0.683 -2.659 1.699) 3.229 9.445 ( -7.770 -0.031 -3.849) 8.671 9.568 ( -6.303 -6.119 -1.111) 8.855 9.664 ( -1.293 2.562 5.092) 5.845 9.744 ( -6.173 -0.595 0.547) 6.225 9.838 ( -1.666 1.619 -0.161) 2.328 9.979 ( -0.996 -0.755 0.557) 1.368 10.030 ( 3.278 -6.753 3.214) 8.166 10.077 ( 1.467 0.876 -4.895) 5.184 10.234 ( 1.533 -0.165 4.910) 5.147 10.377 ( 6.766 1.739 5.258) 8.744 10.453 ( -5.324 -4.677 -1.298) 7.205 10.622 ( 2.473 2.701 -0.224) 3.669 10.650 ( 9.941 3.261 1.740) 10.606 10.741 ( 7.377 2.899 -4.203) 8.971 10.809 ( -10.001 3.118 -2.792) 10.841 10.906 ( 3.538 -3.599 -0.817) 5.113 11.036 ( 4.231 2.751 -4.522) 6.776 11.146 ( -1.399 3.289 -1.973) 4.082 11.212 ( -0.474 1.428 -0.814) 1.710 11.239 ( 6.026 1.375 0.300) 6.189 11.298 ( 4.423 1.934 -2.746) 5.553 11.357 ( 4.760 -7.108 -0.948) 8.607 11.495 ( 3.308 3.802 0.869) 5.114 11.618 ( 8.218 6.108 -1.173) 10.307 11.670 ( 1.364 -3.157 -2.344) 4.162 11.732 ( -1.682 1.876 0.341) 2.542 11.829 ( -1.733 1.357 0.885) 2.373 11.862 ( -0.193 0.379 -3.399) 3.426 11.925 ( 2.027 4.478 0.621) 4.955 12.012 ( 2.913 -0.797 -6.089) 6.797 12.068 ( 3.312 -0.528 2.026) 3.919 12.174 ( 6.496 -0.521 2.731) 7.066 12.283 ( -4.880 3.047 -3.270) 6.618 12.390 ( -3.561 4.813 -5.766) 8.312 12.800 ( -7.777 -3.785 5.947) 10.496 12.956 ( -2.104 -4.467 1.529) 5.170 13.588 ( 1.577 0.319 -2.211) 2.735 13.622 ( 4.623 5.206 -2.679) 7.460 13.718 ( 3.050 0.355 3.716) 4.820 13.789 ( -3.593 -4.033 0.571) 5.431 13.929 ( 8.949 0.013 -1.648) 9.100 14.041 ( 2.009 2.306 -2.301) 3.828 14.066 ( -7.647 -1.142 0.267) 7.736 14.145 ( 1.987 -0.195 2.810) 3.447 14.219 ( -1.582 -0.998 0.306) 1.896 14.333 ( -1.207 2.289 -2.251) 3.430 15.244 ( 6.416 -1.886 3.167) 7.399 15.463 ( -4.726 -0.418 -1.712) 5.044 15.535 ( -6.773 -1.278 1.048) 6.972 16.164 ( 12.694 7.317 -3.190) 14.995 16.371 ( 11.258 -5.959 1.831) 12.869 16.636 ( 1.730 3.798 -2.425) 4.827 16.693 ( 0.841 0.330 -2.177) 2.357 16.827 ( -0.462 0.229 2.058) 2.121 16.980 ( -3.813 -1.602 2.613) 4.892 17.033 ( -6.735 -0.541 0.518) 6.777 17.135 ( 0.440 -3.926 0.317) 3.963 17.242 ( -3.615 2.755 0.038) 4.545 17.346 ( -7.419 -3.135 1.768) 8.246 17.679 ( 5.910 3.205 -2.027) 7.022 17.795 ( 3.699 2.414 -1.816) 4.776 17.896 ( 1.654 -0.183 -1.126) 2.009 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 19.161 -0.000 9.273) 21.287 1.747 ( 21.659 -0.000 13.635) 25.594 2.074 ( -4.090 -0.000 -16.554) 17.052 2.253 ( -13.540 -0.000 -18.886) 23.238 2.398 ( -1.681 0.000 0.866) 1.891 2.483 ( -1.447 -0.000 -3.346) 3.646 2.676 ( -3.195 0.000 2.223) 3.892 2.707 ( -8.545 0.000 2.164) 8.815 2.740 ( -5.646 0.000 2.829) 6.315 2.812 ( 4.748 -0.000 2.023) 5.161 2.893 ( 11.651 -0.000 5.112) 12.723 2.979 ( 1.034 -0.000 0.970) 1.418 3.045 ( -4.788 0.000 1.082) 4.909 3.047 ( -3.588 0.000 3.758) 5.196 3.096 ( -5.351 0.000 4.157) 6.776 3.284 ( 12.608 0.000 15.856) 20.257 3.360 ( 1.945 -0.000 0.811) 2.108 3.401 ( 2.031 -0.000 -1.412) 2.474 3.529 ( 6.850 -0.000 0.298) 6.857 3.594 ( -6.604 0.000 0.111) 6.605 3.624 ( -4.610 0.000 -0.864) 4.691 3.666 ( -7.205 0.000 5.081) 8.816 3.732 ( 7.799 -0.000 1.473) 7.937 3.738 ( -1.996 -0.000 -3.507) 4.036 3.789 ( -10.137 0.000 6.304) 11.938 3.846 ( -11.292 0.000 10.497) 15.418 3.932 ( -1.312 -0.000 -8.110) 8.216 3.994 ( -12.047 -0.000 -22.138) 25.203 4.085 ( 5.940 -0.000 -6.713) 8.963 4.432 ( 5.816 -0.000 -10.557) 12.053 4.500 ( 8.705 -0.000 2.797) 9.144 4.643 ( 10.766 -0.000 -7.568) 13.160 4.758 ( 10.402 -0.000 -6.249) 12.135 4.892 ( -10.947 0.000 5.069) 12.063 4.991 ( 1.749 0.000 7.192) 7.402 5.013 ( -4.873 -0.000 -8.913) 10.158 5.206 ( 1.402 0.000 7.497) 7.627 5.328 ( -2.801 -0.000 -4.639) 5.419 5.548 ( 1.152 0.000 13.827) 13.875 5.709 ( -1.809 0.000 2.802) 3.335 5.781 ( 3.348 -0.000 -3.769) 5.042 5.911 ( 8.369 -0.000 2.573) 8.756 5.948 ( 2.593 0.000 2.939) 3.919 5.968 ( -11.446 0.000 3.139) 11.869 6.090 ( 4.087 -0.000 -0.708) 4.148 6.124 ( 0.239 -0.000 -1.073) 1.100 6.257 ( -8.275 0.000 -2.969) 8.792 6.337 ( -0.986 -0.000 -3.888) 4.011 8.386 ( -10.460 0.000 6.844) 12.500 8.398 ( 3.332 0.000 6.715) 7.496 8.805 ( 0.427 -0.000 -0.604) 0.740 8.855 ( -14.592 0.000 -0.827) 14.615 8.960 ( -6.925 0.000 7.526) 10.228 9.049 ( -8.014 0.000 5.371) 9.647 9.103 ( -8.653 0.000 2.179) 8.923 9.248 ( -3.198 0.000 1.413) 3.496 9.290 ( -0.361 -0.000 -0.802) 0.879 9.351 ( -3.869 0.000 14.747) 15.246 9.436 ( -1.409 -0.000 -3.941) 4.185 9.461 ( -3.053 0.000 4.228) 5.215 9.721 ( -12.444 0.000 -1.265) 12.508 9.785 ( -0.996 0.000 5.761) 5.846 9.898 ( 0.228 -0.000 -7.543) 7.547 9.948 ( -2.595 0.000 6.257) 6.774 10.038 ( 3.821 -0.000 -0.278) 3.831 10.043 ( 4.045 0.000 6.325) 7.508 10.318 ( 0.889 -0.000 -3.408) 3.522 10.352 ( -3.186 0.000 6.297) 7.057 10.459 ( 7.595 -0.000 0.551) 7.615 10.659 ( 5.310 -0.000 -7.745) 9.391 10.676 ( -0.382 0.000 5.339) 5.353 10.684 ( -7.917 -0.000 -14.288) 16.335 10.733 ( 10.604 -0.000 -4.496) 11.518 10.833 ( 2.828 -0.000 -1.049) 3.017 11.094 ( 3.433 0.000 3.722) 5.064 11.125 ( -5.019 0.000 -0.574) 5.052 11.224 ( 5.409 -0.000 -0.374) 5.422 11.242 ( 0.952 -0.000 -0.525) 1.087 11.291 ( 4.798 -0.000 -1.229) 4.953 11.298 ( 2.753 -0.000 -0.046) 2.754 11.510 ( 6.266 -0.000 -1.197) 6.379 11.580 ( 0.430 -0.000 -5.161) 5.179 11.659 ( 7.234 -0.000 -1.000) 7.303 11.734 ( -5.510 -0.000 -10.169) 11.566 11.759 ( -0.098 0.000 0.890) 0.896 11.872 ( 4.941 -0.000 -5.869) 7.672 11.888 ( -5.362 0.000 4.532) 7.021 12.026 ( 2.856 -0.000 1.588) 3.268 12.118 ( 4.213 -0.000 3.710) 5.614 12.199 ( 4.476 -0.000 1.354) 4.677 12.256 ( -2.983 -0.000 -4.336) 5.263 12.320 ( -4.191 -0.000 -7.458) 8.555 12.869 ( -8.604 0.000 6.437) 10.746 12.952 ( 0.216 0.000 3.329) 3.336 13.576 ( 1.927 -0.000 -1.424) 2.396 13.633 ( 6.003 -0.000 -3.550) 6.975 13.724 ( -3.880 0.000 -0.179) 3.884 13.805 ( -0.695 0.000 4.917) 4.966 13.885 ( 8.964 -0.000 -3.580) 9.652 14.008 ( 2.216 -0.000 -3.705) 4.317 14.073 ( -6.577 0.000 2.613) 7.077 14.190 ( 3.056 -0.000 2.582) 4.001 14.213 ( -3.825 0.000 0.016) 3.825 14.305 ( -0.111 -0.000 -3.794) 3.796 15.285 ( 6.830 -0.000 4.375) 8.111 15.396 ( -4.832 -0.000 -5.148) 7.060 15.588 ( -6.456 0.000 6.211) 8.959 16.131 ( 10.482 -0.000 -10.348) 14.729 16.374 ( 9.599 -0.000 5.624) 11.125 16.557 ( 0.929 -0.000 -6.072) 6.143 16.741 ( 1.128 0.000 2.566) 2.803 16.830 ( -1.123 -0.000 -1.532) 1.900 17.018 ( -3.683 0.000 3.862) 5.337 17.041 ( -5.969 0.000 0.878) 6.034 17.125 ( 1.157 0.000 2.316) 2.589 17.249 ( -2.321 0.000 -1.853) 2.970 17.368 ( -5.882 0.000 4.527) 7.422 17.629 ( 4.334 -0.000 -5.763) 7.211 17.831 ( 4.916 -0.000 0.473) 4.939 17.856 ( 0.064 -0.000 -2.633) 2.633 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 4.727 7.942 1.903) 9.436 1.956 ( 9.037 3.236 3.906) 10.363 2.101 ( 4.065 4.846 -2.329) 6.740 2.145 ( 3.932 7.122 2.032) 8.385 2.311 ( -1.719 -0.125 -9.371) 9.528 2.421 ( 1.430 -1.815 -9.589) 9.863 2.504 ( -1.323 -1.480 -7.754) 8.004 2.522 ( -1.076 -1.218 -9.585) 9.722 2.719 ( -6.247 -5.967 7.768) 11.618 2.866 ( -1.736 -2.257 3.719) 4.684 2.924 ( -3.922 -4.735 1.346) 6.293 2.980 ( -3.410 -3.688 2.773) 5.738 3.061 ( -2.067 -6.381 10.384) 12.362 3.098 ( -5.311 -2.082 7.427) 9.365 3.111 ( -8.876 -2.859 5.466) 10.809 3.338 ( -4.386 -2.829 3.924) 6.530 3.407 ( 3.049 -7.249 0.023) 7.864 3.436 ( -3.744 -1.541 -0.449) 4.074 3.567 ( 1.440 3.738 2.834) 4.907 3.603 ( -1.082 -6.075 6.463) 8.936 3.634 ( -2.244 -0.741 0.134) 2.367 3.655 ( -7.938 -7.172 2.945) 11.096 3.681 ( 1.282 0.113 0.641) 1.438 3.693 ( -3.595 5.503 -0.276) 6.579 3.758 ( 0.842 11.314 -1.136) 11.402 3.785 ( 12.144 0.196 -1.641) 12.256 3.942 ( 10.447 1.451 1.628) 10.672 3.993 ( 2.614 8.479 0.784) 8.907 4.140 ( 4.196 4.038 -2.922) 6.516 4.358 ( -10.716 -8.540 -25.201) 28.686 4.508 ( 7.440 5.439 -0.525) 9.231 4.685 ( 5.280 5.797 -2.078) 8.112 4.786 ( 3.862 6.058 -3.724) 8.092 4.887 ( 5.224 7.474 -5.233) 10.513 4.929 ( 9.694 2.289 -0.151) 9.962 5.123 ( -1.836 0.077 -7.172) 7.404 5.210 ( -4.393 0.520 13.922) 14.608 5.362 ( 0.826 -6.506 8.544) 10.771 5.524 ( -11.947 -2.939 -3.435) 12.773 5.611 ( -4.709 -10.497 2.814) 11.844 5.813 ( -0.044 -1.832 6.179) 6.445 5.881 ( -4.399 -3.051 -0.395) 5.369 5.977 ( -1.862 -0.290 4.206) 4.609 5.992 ( 4.873 4.830 -4.200) 8.045 6.077 ( -4.319 -3.259 -0.813) 5.472 6.103 ( 3.097 1.433 -4.846) 5.927 6.247 ( 2.758 2.330 3.486) 5.019 6.325 ( 0.029 0.288 -1.923) 1.945 8.307 ( -5.524 -7.141 5.694) 10.674 8.489 ( -4.928 -0.804 8.635) 9.975 8.656 ( -6.638 -10.933 -0.949) 12.826 8.815 ( -4.035 -2.913 4.485) 6.700 8.879 ( -9.235 -6.994 1.327) 11.660 8.921 ( -6.464 -7.475 0.612) 9.901 9.087 ( -2.747 -1.179 6.476) 7.132 9.186 ( 0.202 -7.425 1.099) 7.508 9.258 ( -6.416 -2.845 -0.658) 7.049 9.340 ( -6.872 -4.344 5.036) 9.563 9.366 ( -3.495 -3.533 -0.120) 4.971 9.490 ( -6.010 -4.629 5.865) 9.589 9.650 ( 2.323 0.104 3.968) 4.599 9.757 ( -3.183 -0.152 -4.972) 5.906 9.807 ( -1.134 -4.249 -5.623) 7.139 9.958 ( 3.729 2.437 4.075) 6.037 10.050 ( -0.679 2.884 -4.828) 5.665 10.140 ( -1.226 -0.979 8.552) 8.695 10.288 ( -7.005 -9.092 0.357) 11.483 10.385 ( 0.115 3.748 6.695) 7.674 10.515 ( 3.701 -7.149 -1.839) 8.257 10.547 ( -0.517 3.315 -1.811) 3.813 10.683 ( 0.933 4.258 0.643) 4.406 10.740 ( 4.344 3.222 -3.942) 6.693 10.775 ( 5.019 5.015 -5.839) 9.189 10.928 ( 3.385 2.829 -0.189) 4.416 11.052 ( 1.418 5.002 -1.761) 5.489 11.142 ( -3.314 0.972 0.179) 3.458 11.159 ( 2.841 -3.587 -3.868) 5.992 11.293 ( 3.382 1.435 2.050) 4.208 11.316 ( 4.636 3.716 -3.253) 6.774 11.369 ( -2.529 2.532 -1.795) 4.003 11.593 ( 6.080 3.852 -0.521) 7.216 11.643 ( 1.309 4.799 1.559) 5.213 11.673 ( 6.700 2.822 -1.523) 7.428 11.755 ( 5.136 -0.926 1.668) 5.479 11.778 ( -1.606 6.152 -2.620) 6.877 11.817 ( -0.137 -1.071 -1.038) 1.498 11.916 ( 2.777 1.707 -3.787) 4.997 12.033 ( 1.018 3.134 -2.056) 3.884 12.107 ( 0.757 -0.405 -5.384) 5.452 12.205 ( 0.568 0.372 -0.087) 0.684 12.261 ( 3.873 2.315 -0.550) 4.545 12.307 ( 0.883 2.636 -1.451) 3.136 12.781 ( -7.002 -7.651 4.151) 11.171 12.963 ( -3.262 -2.365 2.741) 4.873 13.592 ( 1.829 2.823 -1.693) 3.766 13.620 ( 2.837 1.472 -4.754) 5.728 13.745 ( 1.515 0.209 3.696) 4.000 13.796 ( -2.252 -1.052 -0.455) 2.527 13.995 ( 4.201 5.131 -0.057) 6.631 14.006 ( -4.940 -4.428 1.798) 6.874 14.032 ( 3.126 2.612 -1.828) 4.465 14.171 ( -0.246 -1.774 0.589) 1.885 14.235 ( 0.199 1.428 1.150) 1.845 14.287 ( 0.476 0.083 -2.142) 2.195 15.357 ( 3.832 -2.971 2.723) 5.561 15.378 ( -3.674 3.639 2.115) 5.587 15.494 ( -5.282 -5.467 -1.655) 7.780 16.217 ( 10.441 9.135 -5.879) 15.067 16.538 ( -1.943 8.809 3.849) 9.807 16.561 ( 7.797 -2.190 1.426) 8.224 16.693 ( -2.611 -1.775 -6.062) 6.835 16.839 ( 1.807 0.854 1.241) 2.353 16.975 ( -2.693 -4.017 1.221) 4.988 16.979 ( -4.046 -3.041 1.175) 5.196 17.161 ( -2.432 1.128 2.038) 3.367 17.197 ( -0.107 -3.425 -0.555) 3.471 17.308 ( -5.854 -5.317 2.498) 8.293 17.704 ( 6.247 5.855 0.265) 8.566 17.801 ( 1.777 1.607 -6.331) 6.769 17.907 ( 1.858 2.292 0.339) 2.969 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 26.213 -0.000 -0.000) 26.213 1.540 ( 26.033 -0.000 -0.000) 26.033 2.365 ( -2.765 0.000 0.000) 2.765 2.502 ( -3.448 0.000 0.000) 3.448 2.556 ( -1.793 0.000 0.000) 1.793 2.566 ( -3.699 0.000 0.000) 3.699 2.613 ( -4.566 0.000 0.000) 4.566 2.635 ( -15.394 0.000 0.000) 15.394 2.664 ( -10.891 0.000 0.000) 10.891 2.791 ( 44.021 -0.000 -0.000) 44.021 2.833 ( -4.040 0.000 0.000) 4.040 2.885 ( -2.291 0.000 0.000) 2.291 2.917 ( -1.093 0.000 0.000) 1.093 2.994 ( -4.834 0.000 0.000) 4.834 3.060 ( -10.791 0.000 0.000) 10.791 3.080 ( -11.357 0.000 0.000) 11.357 3.341 ( 0.239 -0.000 -0.000) 0.239 3.432 ( -11.305 0.000 0.000) 11.305 3.551 ( 0.803 -0.000 -0.000) 0.803 3.559 ( -0.501 0.000 0.000) 0.501 3.564 ( -14.370 0.000 0.000) 14.370 3.611 ( -3.188 0.000 0.000) 3.188 3.650 ( -3.246 0.000 0.000) 3.246 3.673 ( -0.688 0.000 0.000) 0.688 3.707 ( 16.548 -0.000 -0.000) 16.548 3.845 ( 1.887 -0.000 -0.000) 1.887 4.137 ( 2.113 -0.000 -0.000) 2.113 4.181 ( 4.018 -0.000 -0.000) 4.018 4.326 ( 7.536 -0.000 -0.000) 7.536 4.581 ( 3.305 -0.000 -0.000) 3.305 4.716 ( -10.484 0.000 0.000) 10.484 4.761 ( 7.306 -0.000 -0.000) 7.306 4.781 ( -9.579 0.000 0.000) 9.579 4.864 ( -1.033 0.000 0.000) 1.033 4.879 ( 1.220 -0.000 -0.000) 1.220 4.998 ( 1.521 -0.000 -0.000) 1.521 5.012 ( 10.564 -0.000 -0.000) 10.564 5.317 ( -4.383 0.000 0.000) 4.383 5.465 ( -3.918 0.000 0.000) 3.918 5.616 ( 4.738 -0.000 -0.000) 4.738 5.781 ( 3.579 -0.000 -0.000) 3.579 5.853 ( 1.935 -0.000 -0.000) 1.935 5.921 ( 7.897 -0.000 -0.000) 7.897 5.926 ( -16.365 0.000 0.000) 16.365 6.135 ( 4.428 -0.000 -0.000) 4.428 6.136 ( 9.206 -0.000 -0.000) 9.206 6.300 ( -11.233 0.000 0.000) 11.233 6.400 ( -5.755 0.000 0.000) 5.755 8.207 ( -3.800 0.000 0.000) 3.800 8.285 ( 0.719 -0.000 -0.000) 0.719 8.832 ( -18.401 0.000 0.000) 18.401 8.842 ( -10.208 0.000 0.000) 10.208 8.894 ( -9.374 0.000 0.000) 9.374 8.949 ( -13.338 0.000 0.000) 13.338 9.066 ( -8.348 0.000 0.000) 8.348 9.093 ( -4.768 0.000 0.000) 4.768 9.251 ( -1.978 0.000 0.000) 1.978 9.302 ( -0.051 0.000 0.000) 0.051 9.525 ( -11.814 0.000 0.000) 11.814 9.550 ( -3.543 0.000 0.000) 3.543 9.615 ( -3.013 0.000 0.000) 3.013 9.730 ( 3.876 -0.000 -0.000) 3.876 9.824 ( -4.851 0.000 0.000) 4.851 9.939 ( -0.105 0.000 0.000) 0.105 9.956 ( 6.007 -0.000 -0.000) 6.007 10.131 ( -2.230 0.000 0.000) 2.230 10.256 ( -9.925 0.000 0.000) 9.925 10.352 ( 7.767 -0.000 -0.000) 7.767 10.367 ( -2.747 0.000 0.000) 2.747 10.612 ( 12.458 -0.000 -0.000) 12.458 10.735 ( 5.494 -0.000 -0.000) 5.494 10.786 ( 5.140 -0.000 -0.000) 5.140 10.794 ( 7.848 -0.000 -0.000) 7.848 10.889 ( -13.041 0.000 0.000) 13.041 11.102 ( 3.172 -0.000 -0.000) 3.172 11.201 ( -2.317 0.000 0.000) 2.317 11.229 ( 7.576 -0.000 -0.000) 7.576 11.236 ( 4.208 -0.000 -0.000) 4.208 11.303 ( 0.868 -0.000 -0.000) 0.868 11.341 ( 4.233 -0.000 -0.000) 4.233 11.512 ( 3.145 -0.000 -0.000) 3.145 11.662 ( 1.627 -0.000 -0.000) 1.627 11.671 ( 7.072 -0.000 -0.000) 7.072 11.748 ( 1.142 -0.000 -0.000) 1.142 11.841 ( -0.766 0.000 0.000) 0.766 11.928 ( 1.748 -0.000 -0.000) 1.748 11.931 ( 2.335 -0.000 -0.000) 2.335 12.029 ( 4.385 -0.000 -0.000) 4.385 12.082 ( 5.162 -0.000 -0.000) 5.162 12.120 ( 6.865 -0.000 -0.000) 6.865 12.324 ( -5.615 0.000 0.000) 5.615 12.490 ( -6.456 0.000 0.000) 6.456 12.717 ( -8.058 0.000 0.000) 8.058 12.907 ( -1.507 0.000 0.000) 1.507 13.594 ( -0.129 0.000 0.000) 0.129 13.687 ( 6.370 -0.000 -0.000) 6.370 13.698 ( 5.203 -0.000 -0.000) 5.203 13.742 ( -5.977 0.000 0.000) 5.977 13.947 ( 10.348 -0.000 -0.000) 10.348 14.059 ( -8.769 0.000 0.000) 8.769 14.098 ( 4.125 -0.000 -0.000) 4.125 14.106 ( 1.605 -0.000 -0.000) 1.605 14.205 ( -3.049 0.000 0.000) 3.049 14.368 ( -1.071 0.000 0.000) 1.071 15.209 ( 6.202 -0.000 -0.000) 6.202 15.477 ( -5.490 0.000 0.000) 5.490 15.514 ( -6.268 0.000 0.000) 6.268 16.266 ( 13.069 -0.000 -0.000) 13.069 16.280 ( 13.298 -0.000 -0.000) 13.298 16.703 ( 1.036 -0.000 -0.000) 1.036 16.735 ( 5.857 -0.000 -0.000) 5.857 16.784 ( -4.165 0.000 0.000) 4.165 16.947 ( -3.943 0.000 0.000) 3.943 17.026 ( -7.379 0.000 0.000) 7.379 17.096 ( 0.185 -0.000 -0.000) 0.185 17.271 ( -4.271 0.000 0.000) 4.271 17.302 ( -8.640 0.000 0.000) 8.640 17.733 ( 6.572 -0.000 -0.000) 6.572 17.813 ( 4.844 -0.000 -0.000) 4.844 17.899 ( 1.225 -0.000 -0.000) 1.225 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 21.462 -2.921 -0.000) 21.660 1.898 ( 22.202 -4.529 -0.000) 22.659 2.238 ( -3.186 11.837 0.000) 12.259 2.337 ( -10.685 11.490 0.000) 15.690 2.422 ( -7.632 4.513 0.000) 8.866 2.479 ( -0.827 3.157 0.000) 3.264 2.537 ( -4.330 -2.328 0.000) 4.916 2.564 ( -5.921 -3.844 0.000) 7.059 2.571 ( -2.511 -4.777 0.000) 5.397 2.807 ( -0.629 -2.216 -0.000) 2.304 2.862 ( -2.876 -0.910 0.000) 3.017 2.915 ( -5.886 -2.463 0.000) 6.380 2.934 ( -3.293 -2.027 0.000) 3.867 2.995 ( -8.207 -3.871 0.000) 9.074 3.003 ( -8.185 -8.845 0.000) 12.051 3.257 ( -0.994 -1.668 0.000) 1.941 3.302 ( -2.725 -5.302 0.000) 5.961 3.384 ( -1.361 -6.046 -0.000) 6.197 3.457 ( -8.888 -7.009 0.000) 11.320 3.488 ( -13.942 -5.912 0.000) 15.143 3.514 ( 16.909 -3.377 -0.000) 17.243 3.638 ( 8.358 2.651 -0.000) 8.768 3.738 ( 7.699 -0.479 -0.000) 7.714 3.774 ( 10.320 3.864 -0.000) 11.019 3.828 ( 4.322 5.395 -0.000) 6.913 3.915 ( 14.281 1.557 -0.000) 14.366 4.106 ( 1.772 6.912 0.000) 7.136 4.157 ( -7.543 28.349 0.000) 29.336 4.212 ( 1.233 2.112 -0.000) 2.445 4.559 ( 2.657 3.463 -0.000) 4.365 4.608 ( -4.839 0.440 0.000) 4.859 4.629 ( -2.165 -6.049 0.000) 6.425 4.844 ( 3.292 -1.061 -0.000) 3.458 4.878 ( 0.311 0.253 -0.000) 0.401 4.999 ( 10.491 7.570 -0.000) 12.937 5.100 ( 0.500 -13.896 -0.000) 13.905 5.203 ( 6.079 -6.051 -0.000) 8.577 5.215 ( -4.702 7.206 0.000) 8.604 5.406 ( -3.067 -5.577 0.000) 6.365 5.602 ( -20.665 3.060 0.000) 20.890 5.719 ( 2.504 -4.487 -0.000) 5.138 5.851 ( -3.933 -1.692 0.000) 4.282 5.881 ( -0.214 -6.977 -0.000) 6.980 6.001 ( 2.482 -1.289 -0.000) 2.797 6.125 ( -6.805 4.093 0.000) 7.941 6.211 ( 5.355 3.906 -0.000) 6.629 6.226 ( 4.843 0.958 -0.000) 4.937 6.344 ( -1.465 0.033 0.000) 1.465 8.191 ( -2.802 -3.733 0.000) 4.668 8.362 ( 0.561 -7.303 -0.000) 7.325 8.587 ( -14.726 -0.715 0.000) 14.744 8.738 ( -7.224 -2.772 0.000) 7.738 8.787 ( -10.897 -4.991 0.000) 11.986 8.815 ( -10.735 -5.359 0.000) 11.999 9.028 ( -4.034 0.039 0.000) 4.035 9.053 ( -1.067 -7.533 -0.000) 7.608 9.238 ( -13.707 -2.881 0.000) 14.007 9.261 ( 1.692 -1.140 -0.000) 2.040 9.407 ( -1.010 -1.027 0.000) 1.440 9.425 ( -5.499 5.632 0.000) 7.871 9.639 ( 1.090 -0.428 -0.000) 1.171 9.747 ( -0.609 -3.244 -0.000) 3.300 9.848 ( 3.491 -1.678 -0.000) 3.873 9.928 ( -5.181 3.202 0.000) 6.091 10.046 ( 3.767 -2.050 -0.000) 4.289 10.107 ( -1.177 0.516 0.000) 1.285 10.159 ( -6.650 -8.478 0.000) 10.775 10.361 ( -2.022 1.856 0.000) 2.745 10.394 ( -1.771 -8.508 -0.000) 8.690 10.620 ( -14.444 2.274 0.000) 14.622 10.757 ( 8.076 8.308 -0.000) 11.587 10.793 ( 11.853 -0.970 -0.000) 11.893 10.864 ( 5.517 3.087 -0.000) 6.322 10.970 ( 5.932 -0.627 -0.000) 5.965 11.102 ( 0.690 0.209 -0.000) 0.721 11.114 ( -4.846 2.004 0.000) 5.244 11.203 ( -0.848 2.602 0.000) 2.736 11.268 ( 0.239 -0.657 -0.000) 0.699 11.379 ( -3.133 -4.438 0.000) 5.433 11.395 ( 5.743 3.621 -0.000) 6.789 11.603 ( 10.935 2.063 -0.000) 11.128 11.720 ( 2.330 -2.627 -0.000) 3.512 11.746 ( 2.727 6.351 -0.000) 6.912 11.748 ( 10.181 4.746 -0.000) 11.233 11.829 ( 1.245 1.214 -0.000) 1.739 11.893 ( 0.274 6.205 0.000) 6.211 11.976 ( 6.683 1.812 -0.000) 6.925 12.076 ( 1.378 0.700 -0.000) 1.546 12.163 ( 6.178 -0.156 -0.000) 6.180 12.185 ( -1.182 0.549 0.000) 1.303 12.274 ( 2.510 0.377 -0.000) 2.539 12.379 ( -3.538 4.814 0.000) 5.974 12.654 ( -7.025 -5.846 0.000) 9.139 12.904 ( -3.452 -3.254 0.000) 4.744 13.604 ( -0.162 -1.438 -0.000) 1.447 13.653 ( -2.265 1.262 0.000) 2.592 13.750 ( 4.358 2.267 -0.000) 4.912 13.781 ( 2.484 -1.987 -0.000) 3.181 13.955 ( -7.175 -1.379 0.000) 7.306 14.049 ( 5.898 1.988 -0.000) 6.224 14.108 ( 2.728 5.206 -0.000) 5.877 14.135 ( 0.816 -1.631 -0.000) 1.823 14.219 ( 2.352 -2.426 -0.000) 3.379 14.328 ( -1.749 2.566 0.000) 3.105 15.297 ( 4.571 -2.123 -0.000) 5.040 15.405 ( -4.650 1.416 0.000) 4.861 15.445 ( -5.728 -2.938 0.000) 6.437 16.360 ( 12.103 6.530 -0.000) 13.752 16.510 ( 10.032 -4.029 -0.000) 10.811 16.637 ( -1.153 8.235 0.000) 8.315 16.737 ( -3.461 -0.682 0.000) 3.527 16.813 ( 4.388 -0.543 -0.000) 4.422 16.916 ( -3.009 -2.759 0.000) 4.082 16.943 ( -5.567 -1.242 0.000) 5.703 17.134 ( -0.158 -4.809 -0.000) 4.812 17.169 ( -5.516 1.849 0.000) 5.818 17.234 ( -6.923 -3.321 0.000) 7.678 17.784 ( 6.750 5.317 -0.000) 8.593 17.870 ( 3.844 0.496 -0.000) 3.876 17.916 ( 0.827 0.639 -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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 22.186 -0.000 2.753) 22.356 1.914 ( 21.448 -0.000 5.371) 22.110 2.249 ( -2.967 -0.000 -12.869) 13.207 2.321 ( -10.452 -0.000 -14.136) 17.581 2.367 ( -2.672 0.000 -0.728) 2.769 2.500 ( -2.376 -0.000 -3.065) 3.878 2.545 ( -6.936 0.000 3.665) 7.845 2.574 ( -6.325 0.000 3.362) 7.163 2.610 ( -5.354 0.000 3.828) 6.582 2.812 ( -0.159 0.000 1.153) 1.164 2.872 ( -4.698 0.000 1.613) 4.967 2.927 ( -3.043 0.000 4.318) 5.282 2.929 ( -7.665 0.000 2.805) 8.162 2.955 ( -3.154 0.000 3.189) 4.485 2.974 ( -5.239 0.000 4.943) 7.203 3.264 ( -5.580 0.000 1.149) 5.697 3.351 ( -6.966 0.000 6.591) 9.590 3.371 ( 9.474 0.000 11.001) 14.518 3.437 ( -12.287 0.000 0.146) 12.288 3.475 ( -12.851 0.000 7.740) 15.001 3.545 ( 13.789 -0.000 6.514) 15.250 3.653 ( 9.354 -0.000 -1.707) 9.508 3.705 ( 8.083 -0.000 -3.107) 8.660 3.750 ( 11.150 -0.000 -6.190) 12.753 3.844 ( 2.687 -0.000 -4.334) 5.099 3.928 ( 12.671 -0.000 -0.711) 12.691 4.082 ( 1.520 -0.000 -9.924) 10.040 4.191 ( -2.563 -0.000 -12.808) 13.062 4.219 ( -3.544 -0.000 -17.760) 18.110 4.465 ( 2.966 0.000 7.278) 7.859 4.672 ( 1.129 -0.000 -10.459) 10.520 4.680 ( -7.738 0.000 3.490) 8.489 4.813 ( 2.824 0.000 6.111) 6.732 4.865 ( 0.625 0.000 1.351) 1.489 5.036 ( 9.708 -0.000 2.906) 10.134 5.066 ( 2.114 -0.000 -4.370) 4.855 5.139 ( 3.629 -0.000 2.792) 4.579 5.312 ( -0.543 0.000 7.091) 7.111 5.370 ( -5.340 0.000 0.510) 5.364 5.599 ( -17.205 0.000 -1.956) 17.316 5.737 ( -2.783 0.000 5.344) 6.025 5.843 ( -2.961 0.000 0.822) 3.073 5.872 ( 1.879 0.000 6.143) 6.424 6.006 ( 2.079 0.000 2.128) 2.974 6.122 ( -6.502 0.000 -4.591) 7.960 6.206 ( 5.646 -0.000 -3.306) 6.543 6.235 ( 3.887 -0.000 -1.182) 4.062 6.343 ( -1.351 0.000 -0.119) 1.356 8.200 ( -4.171 0.000 4.563) 6.182 8.344 ( 2.046 0.000 5.444) 5.816 8.607 ( -16.446 0.000 2.663) 16.661 8.747 ( -7.645 0.000 0.865) 7.694 8.757 ( -7.633 0.000 5.632) 9.486 8.820 ( -11.244 0.000 5.375) 12.463 9.004 ( -2.683 0.000 1.556) 3.101 9.110 ( -4.325 0.000 10.475) 11.333 9.199 ( -9.511 0.000 -1.695) 9.661 9.284 ( -0.974 0.000 2.369) 2.562 9.348 ( -2.349 -0.000 -2.885) 3.721 9.467 ( -2.942 -0.000 -3.910) 4.893 9.631 ( -0.721 0.000 2.403) 2.509 9.758 ( 1.376 0.000 1.805) 2.269 9.858 ( -0.728 0.000 2.391) 2.500 9.919 ( -1.392 -0.000 -2.650) 2.993 10.048 ( 3.999 -0.000 2.127) 4.529 10.102 ( -0.069 -0.000 -1.328) 1.329 10.156 ( -9.349 0.000 7.727) 12.128 10.325 ( -1.027 0.000 0.629) 1.205 10.449 ( -1.368 0.000 9.231) 9.332 10.608 ( -16.865 0.000 -3.930) 17.317 10.728 ( 10.022 -0.000 -5.554) 11.458 10.851 ( 6.875 -0.000 -4.218) 8.065 10.896 ( 11.452 -0.000 2.352) 11.691 10.905 ( 3.880 -0.000 -2.516) 4.624 11.089 ( -3.934 0.000 -2.693) 4.767 11.107 ( 0.376 -0.000 -0.964) 1.035 11.251 ( -2.016 -0.000 -2.550) 3.251 11.270 ( -1.242 0.000 1.780) 2.170 11.331 ( 1.986 0.000 2.625) 3.291 11.399 ( 5.379 -0.000 -3.371) 6.349 11.632 ( 10.349 -0.000 0.298) 10.354 11.672 ( 2.872 -0.000 -3.563) 4.577 11.766 ( 4.104 -0.000 -1.697) 4.441 11.789 ( 6.140 -0.000 -0.160) 6.142 11.831 ( 1.398 -0.000 -1.018) 1.729 11.850 ( 1.437 -0.000 -9.892) 9.996 12.020 ( 4.549 -0.000 -0.004) 4.549 12.062 ( 3.629 -0.000 -6.761) 7.673 12.112 ( 2.722 0.000 3.940) 4.789 12.245 ( -3.181 0.000 -1.819) 3.665 12.264 ( 6.677 -0.000 2.290) 7.059 12.364 ( -3.365 -0.000 -6.145) 7.006 12.663 ( -7.908 0.000 6.170) 10.030 12.897 ( -2.400 0.000 2.700) 3.613 13.597 ( 0.447 0.000 0.671) 0.806 13.668 ( -4.677 0.000 0.189) 4.680 13.748 ( 4.728 -0.000 -2.257) 5.239 13.779 ( 3.484 -0.000 1.625) 3.844 13.952 ( -6.900 0.000 1.138) 6.993 14.045 ( 6.569 -0.000 -2.421) 7.001 14.093 ( 2.733 -0.000 -3.389) 4.354 14.169 ( -2.475 0.000 -0.054) 2.475 14.201 ( 4.894 -0.000 2.529) 5.509 14.330 ( -1.770 -0.000 -2.317) 2.915 15.306 ( 4.423 -0.000 3.392) 5.574 15.389 ( -4.304 0.000 -2.626) 5.042 15.449 ( -5.625 0.000 2.709) 6.243 16.385 ( 9.715 -0.000 -6.390) 11.628 16.473 ( 11.877 -0.000 2.166) 12.073 16.657 ( -1.220 -0.000 -7.616) 7.713 16.714 ( -0.763 0.000 1.665) 1.832 16.838 ( 1.674 -0.000 0.987) 1.943 16.916 ( -3.421 0.000 3.062) 4.591 16.944 ( -5.585 0.000 1.223) 5.717 17.105 ( 0.144 0.000 1.759) 1.765 17.204 ( -5.284 0.000 -0.027) 5.284 17.219 ( -6.611 0.000 4.058) 7.757 17.784 ( 6.432 -0.000 -5.087) 8.201 17.885 ( 3.886 -0.000 0.788) 3.965 17.901 ( 1.009 -0.000 -2.100) 2.330 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 5.990 5.990 -5.990) 10.375 2.156 ( 1.400 -1.060 -11.239) 11.376 2.156 ( 6.320 8.779 3.520) 11.376 2.264 ( -1.050 -2.761 -5.791) 6.501 2.264 ( 2.370 4.081 4.471) 6.501 2.459 ( 3.417 3.417 -3.417) 5.919 2.495 ( -0.419 -0.770 -0.989) 1.322 2.495 ( 0.285 0.637 1.122) 1.322 2.555 ( -4.862 -4.862 4.862) 8.422 2.828 ( -1.861 -2.339 -0.052) 2.989 2.828 ( -0.905 -0.426 2.817) 2.989 2.874 ( -4.205 -4.205 4.205) 7.283 2.932 ( -5.486 -5.774 4.330) 9.066 2.932 ( -4.908 -4.619 6.063) 9.066 2.958 ( -5.783 -5.783 5.783) 10.017 3.268 ( -4.533 -5.565 0.403) 7.188 3.268 ( -2.468 -1.436 6.597) 7.188 3.309 ( -5.041 -5.041 5.041) 8.730 3.368 ( -8.109 -8.458 6.712) 13.503 3.368 ( -7.411 -7.062 8.807) 13.503 3.710 ( 5.379 5.379 -5.379) 9.317 3.778 ( 2.817 1.929 -6.367) 7.225 3.778 ( 4.592 5.480 -1.041) 7.225 3.842 ( 6.272 6.272 -6.272) 10.863 4.006 ( 6.681 5.061 -13.162) 15.604 4.006 ( 9.922 11.542 -3.441) 15.604 4.141 ( 4.796 4.796 -4.796) 8.308 4.162 ( 1.716 -0.657 -11.205) 11.355 4.162 ( 6.460 8.833 3.029) 11.355 4.210 ( 2.162 2.162 -2.162) 3.745 4.623 ( 2.407 2.407 -2.407) 4.170 4.788 ( -3.126 -4.337 -1.717) 5.616 4.788 ( -0.704 0.506 5.548) 5.616 4.927 ( -8.679 -8.679 8.679) 15.033 5.091 ( 4.053 3.514 -6.208) 8.204 5.091 ( 5.130 5.669 -2.975) 8.204 5.233 ( -0.936 -0.936 0.936) 1.621 5.301 ( -4.475 -6.189 -2.380) 8.000 5.301 ( -1.048 0.666 7.903) 8.000 5.406 ( -5.387 -5.387 5.387) 9.330 5.779 ( -3.389 -4.406 -0.676) 5.600 5.779 ( -1.357 -0.340 5.422) 5.600 5.940 ( -4.931 -6.359 -0.778) 8.084 5.940 ( -2.077 -0.649 7.786) 8.084 6.093 ( 2.354 2.354 -2.354) 4.078 6.219 ( 4.900 4.900 -4.900) 8.487 6.315 ( -0.220 -1.004 -2.917) 3.092 6.315 ( 1.349 2.133 1.788) 3.092 8.179 ( -2.841 -2.841 2.841) 4.921 8.425 ( -6.024 -7.765 -0.940) 9.873 8.425 ( -2.542 -0.801 9.506) 9.873 8.698 ( -4.659 -4.867 3.825) 7.747 8.698 ( -4.242 -4.033 5.075) 7.747 8.737 ( -5.725 -5.725 5.725) 9.916 9.039 ( -4.498 -5.561 0.244) 7.157 9.039 ( -2.371 -1.308 6.625) 7.157 9.092 ( -5.343 -5.343 5.343) 9.254 9.325 ( 0.667 -0.336 -4.683) 4.742 9.325 ( 2.675 3.679 1.340) 4.742 9.430 ( -0.139 -0.139 0.139) 0.240 9.695 ( -3.055 -4.402 -2.333) 5.844 9.695 ( -0.361 0.986 5.749) 5.844 9.812 ( 3.666 3.666 -3.666) 6.350 10.010 ( -4.217 -6.076 -3.218) 8.066 10.010 ( -0.500 1.359 7.935) 8.066 10.105 ( -2.194 -2.596 0.585) 3.449 10.105 ( -1.389 -0.987 2.998) 3.449 10.401 ( -2.919 -2.919 2.919) 5.055 10.412 ( -6.009 -7.519 -0.032) 9.626 10.412 ( -2.989 -1.478 9.030) 9.626 10.855 ( 5.042 3.998 -9.219) 11.243 10.855 ( 7.131 8.175 -2.954) 11.243 10.899 ( 3.138 3.138 -3.138) 5.436 11.013 ( 2.316 2.316 -2.316) 4.011 11.112 ( -0.691 -0.885 -0.085) 1.126 11.112 ( -0.303 -0.109 1.079) 1.126 11.138 ( 0.645 0.645 -0.645) 1.118 11.315 ( -3.364 -4.258 -0.213) 5.431 11.315 ( -1.576 -0.681 5.152) 5.431 11.434 ( 3.722 3.722 -3.722) 6.447 11.722 ( 1.941 1.438 -3.955) 4.634 11.722 ( 2.948 3.451 -0.934) 4.634 11.740 ( 2.481 2.481 -2.481) 4.298 11.845 ( 3.971 3.971 -3.971) 6.878 11.865 ( 2.587 2.015 -4.873) 5.873 11.865 ( 3.730 4.301 -1.443) 5.873 12.047 ( 4.971 4.971 -4.971) 8.610 12.102 ( -0.115 -0.858 -2.853) 2.982 12.102 ( 1.369 2.111 1.600) 2.982 12.221 ( 2.007 2.007 -2.007) 3.476 12.332 ( 0.524 -0.080 -2.938) 2.986 12.332 ( 1.731 2.335 0.683) 2.986 12.604 ( -5.140 -5.140 5.140) 8.902 12.880 ( -3.293 -3.293 3.293) 5.704 13.615 ( -1.175 -1.620 -0.604) 2.091 13.615 ( -0.286 0.159 2.065) 2.091 13.798 ( 1.222 0.947 -2.319) 2.787 13.798 ( 1.771 2.045 -0.673) 2.787 13.896 ( -2.836 -2.836 2.836) 4.911 14.099 ( 1.748 1.350 -3.341) 4.005 14.099 ( 2.545 2.943 -0.952) 4.005 14.150 ( -0.613 -0.613 0.613) 1.061 14.281 ( 0.024 -0.962 -3.966) 4.081 14.281 ( 1.995 2.981 1.947) 4.081 15.359 ( -1.390 -1.869 -0.524) 2.388 15.359 ( -0.433 0.046 2.348) 2.388 15.385 ( -2.111 -2.111 2.111) 3.656 16.447 ( 6.697 6.697 -6.697) 11.599 16.634 ( 1.727 1.727 -1.727) 2.991 16.640 ( 0.176 -1.021 -4.963) 5.070 16.640 ( 2.570 3.766 2.218) 5.070 16.862 ( -0.062 -0.062 0.062) 0.108 16.896 ( -2.398 -2.531 1.866) 3.955 16.896 ( -2.132 -1.999 2.664) 3.955 17.134 ( -2.205 -2.666 0.364) 3.479 17.134 ( -1.285 -0.824 3.126) 3.479 17.173 ( -3.815 -3.815 3.815) 6.607 17.857 ( 2.577 1.804 -5.668) 6.482 17.857 ( 4.122 4.895 -1.032) 6.482 17.936 ( 0.079 0.079 -0.079) 0.138 ======================= 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 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 15.596 -0.000 -0.000) 15.596 2.148 ( 16.590 -0.000 -0.000) 16.590 2.281 ( -2.615 0.000 0.000) 2.615 2.302 ( -6.503 0.000 0.000) 6.503 2.309 ( -6.830 0.000 0.000) 6.830 2.474 ( -1.281 0.000 0.000) 1.281 2.500 ( -0.915 0.000 0.000) 0.915 2.504 ( -1.331 0.000 0.000) 1.331 2.543 ( 0.568 -0.000 -0.000) 0.568 2.786 ( -5.587 0.000 0.000) 5.587 2.815 ( -2.828 0.000 0.000) 2.828 2.823 ( -1.805 0.000 0.000) 1.805 2.838 ( -3.158 0.000 0.000) 3.158 2.846 ( -4.549 0.000 0.000) 4.549 2.868 ( -5.456 0.000 0.000) 5.456 3.209 ( -2.729 0.000 0.000) 2.729 3.212 ( -3.947 0.000 0.000) 3.947 3.229 ( -5.284 0.000 0.000) 5.284 3.256 ( -9.734 0.000 0.000) 9.734 3.271 ( -10.703 0.000 0.000) 10.703 3.799 ( 8.257 -0.000 -0.000) 8.257 3.822 ( 5.231 -0.000 -0.000) 5.231 3.830 ( 7.699 -0.000 -0.000) 7.699 3.945 ( 9.035 -0.000 -0.000) 9.035 4.035 ( 30.314 -0.000 -0.000) 30.314 4.102 ( 10.897 -0.000 -0.000) 10.897 4.182 ( 1.000 -0.000 -0.000) 1.000 4.210 ( -1.887 0.000 0.000) 1.887 4.422 ( 0.224 -0.000 -0.000) 0.224 4.477 ( -6.776 0.000 0.000) 6.776 4.558 ( -1.869 0.000 0.000) 1.869 4.580 ( -4.775 0.000 0.000) 4.775 4.733 ( -1.860 0.000 0.000) 1.860 4.786 ( -11.622 0.000 0.000) 11.622 5.115 ( 7.697 -0.000 -0.000) 7.697 5.191 ( 0.403 -0.000 -0.000) 0.403 5.197 ( -3.145 0.000 0.000) 3.145 5.228 ( 10.286 -0.000 -0.000) 10.286 5.339 ( -3.861 0.000 0.000) 3.861 5.367 ( -12.108 0.000 0.000) 12.108 5.709 ( 1.910 -0.000 -0.000) 1.910 5.770 ( -5.797 0.000 0.000) 5.797 5.838 ( 0.862 -0.000 -0.000) 0.862 5.920 ( -8.973 0.000 0.000) 8.973 6.126 ( 1.325 -0.000 -0.000) 1.325 6.303 ( 3.616 -0.000 -0.000) 3.616 6.306 ( 3.185 -0.000 -0.000) 3.185 6.327 ( -0.172 0.000 0.000) 0.172 8.144 ( -0.868 0.000 0.000) 0.868 8.326 ( 1.204 -0.000 -0.000) 1.204 8.404 ( -9.966 0.000 0.000) 9.966 8.633 ( -4.678 0.000 0.000) 4.678 8.638 ( -5.669 0.000 0.000) 5.669 8.648 ( -6.996 0.000 0.000) 6.996 8.975 ( -1.112 0.000 0.000) 1.112 8.985 ( -2.402 0.000 0.000) 2.402 9.036 ( -9.968 0.000 0.000) 9.968 9.330 ( 8.409 -0.000 -0.000) 8.409 9.417 ( 2.030 -0.000 -0.000) 2.030 9.452 ( -2.646 0.000 0.000) 2.646 9.575 ( -0.361 0.000 0.000) 0.361 9.691 ( -9.539 0.000 0.000) 9.539 9.901 ( 5.080 -0.000 -0.000) 5.080 9.946 ( 0.156 -0.000 -0.000) 0.156 9.976 ( -5.267 0.000 0.000) 5.267 10.079 ( 2.507 -0.000 -0.000) 2.507 10.099 ( -0.418 0.000 0.000) 0.418 10.300 ( -1.168 0.000 0.000) 1.168 10.321 ( -3.769 0.000 0.000) 3.769 10.405 ( -14.454 0.000 0.000) 14.454 10.943 ( 3.007 -0.000 -0.000) 3.007 10.945 ( 10.565 -0.000 -0.000) 10.565 10.997 ( 5.497 -0.000 -0.000) 5.497 11.011 ( 11.053 -0.000 -0.000) 11.053 11.067 ( -3.470 0.000 0.000) 3.470 11.137 ( 1.262 -0.000 -0.000) 1.262 11.192 ( -3.809 0.000 0.000) 3.809 11.220 ( -5.186 0.000 0.000) 5.186 11.266 ( -6.533 0.000 0.000) 6.533 11.488 ( 3.409 -0.000 -0.000) 3.409 11.746 ( 6.302 -0.000 -0.000) 6.302 11.753 ( 4.418 -0.000 -0.000) 4.418 11.798 ( -0.936 0.000 0.000) 0.936 11.895 ( 7.217 -0.000 -0.000) 7.217 11.909 ( 5.662 -0.000 -0.000) 5.662 11.946 ( 0.636 -0.000 -0.000) 0.636 12.064 ( 4.493 -0.000 -0.000) 4.493 12.100 ( 0.075 -0.000 -0.000) 0.075 12.135 ( -4.904 0.000 0.000) 4.904 12.284 ( 8.910 -0.000 -0.000) 8.910 12.332 ( 3.840 -0.000 -0.000) 3.840 12.373 ( -2.079 0.000 0.000) 2.079 12.527 ( -4.786 0.000 0.000) 4.786 12.820 ( -4.873 0.000 0.000) 4.873 13.591 ( 0.052 -0.000 -0.000) 0.052 13.612 ( -2.919 0.000 0.000) 2.919 13.816 ( 2.800 -0.000 -0.000) 2.800 13.817 ( 2.817 -0.000 -0.000) 2.817 13.866 ( -4.312 0.000 0.000) 4.312 14.117 ( 2.721 -0.000 -0.000) 2.721 14.134 ( 0.475 -0.000 -0.000) 0.475 14.145 ( -1.247 0.000 0.000) 1.247 14.271 ( 5.769 -0.000 -0.000) 5.769 14.325 ( -1.557 0.000 0.000) 1.557 15.325 ( 1.978 -0.000 -0.000) 1.978 15.356 ( -2.705 0.000 0.000) 2.705 15.364 ( -3.744 0.000 0.000) 3.744 16.549 ( 6.920 -0.000 -0.000) 6.920 16.608 ( 9.170 -0.000 -0.000) 9.170 16.687 ( -1.094 0.000 0.000) 1.094 16.692 ( -2.010 0.000 0.000) 2.010 16.847 ( 0.716 -0.000 -0.000) 0.716 16.858 ( -1.992 0.000 0.000) 1.992 16.871 ( -3.551 0.000 0.000) 3.551 17.092 ( -0.238 0.000 0.000) 0.238 17.111 ( -3.577 0.000 0.000) 3.577 17.129 ( -4.992 0.000 0.000) 4.992 17.902 ( 4.195 -0.000 -0.000) 4.195 17.916 ( 2.240 -0.000 -0.000) 2.240 17.927 ( 0.634 -0.000 -0.000) 0.634 =================== 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 1163.109 1163.109 1163.109 0.000 -0.000 -0.000 3/41160 20.0 1125.126 1125.126 1125.126 0.000 -0.000 -0.000 3/41160 30.0 484.269 484.269 484.269 0.000 -0.000 -0.000 3/41160 40.0 262.018 262.018 262.018 0.000 -0.000 -0.000 3/41160 50.0 168.360 168.360 168.360 0.000 -0.000 -0.000 3/41160 60.0 119.571 119.571 119.571 0.000 -0.000 -0.000 3/41160 70.0 89.995 89.995 89.995 0.000 -0.000 -0.000 3/41160 80.0 70.346 70.346 70.346 0.000 -0.000 -0.000 3/41160 90.0 56.574 56.574 56.574 0.000 -0.000 -0.000 3/41160 100.0 46.577 46.577 46.577 0.000 -0.000 -0.000 3/41160 110.0 39.129 39.129 39.129 0.000 -0.000 -0.000 3/41160 120.0 33.457 33.457 33.457 0.000 -0.000 -0.000 3/41160 130.0 29.050 29.050 29.050 0.000 -0.000 -0.000 3/41160 140.0 25.566 25.566 25.566 0.000 -0.000 -0.000 3/41160 150.0 22.764 22.764 22.764 0.000 -0.000 -0.000 3/41160 160.0 20.477 20.477 20.477 0.000 -0.000 -0.000 3/41160 170.0 18.584 18.584 18.584 0.000 -0.000 -0.000 3/41160 180.0 16.998 16.998 16.998 0.000 -0.000 -0.000 3/41160 190.0 15.654 15.654 15.654 0.000 -0.000 -0.000 3/41160 200.0 14.503 14.503 14.503 0.000 -0.000 -0.000 3/41160 210.0 13.508 13.508 13.508 0.000 -0.000 -0.000 3/41160 220.0 12.640 12.640 12.640 0.000 -0.000 -0.000 3/41160 230.0 11.877 11.877 11.877 0.000 -0.000 -0.000 3/41160 240.0 11.202 11.202 11.202 0.000 -0.000 -0.000 3/41160 250.0 10.601 10.601 10.601 0.000 -0.000 -0.000 3/41160 260.0 10.062 10.062 10.062 0.000 -0.000 -0.000 3/41160 270.0 9.577 9.577 9.577 0.000 -0.000 -0.000 3/41160 280.0 9.137 9.137 9.137 0.000 -0.000 -0.000 3/41160 290.0 8.738 8.738 8.738 0.000 -0.000 -0.000 3/41160 300.0 8.372 8.372 8.372 0.000 -0.000 -0.000 3/41160 310.0 8.037 8.037 8.037 0.000 -0.000 -0.000 3/41160 320.0 7.729 7.729 7.729 0.000 -0.000 -0.000 3/41160 330.0 7.445 7.445 7.445 0.000 -0.000 -0.000 3/41160 340.0 7.181 7.181 7.181 0.000 -0.000 -0.000 3/41160 350.0 6.936 6.936 6.936 0.000 -0.000 -0.000 3/41160 360.0 6.708 6.708 6.708 0.000 -0.000 -0.000 3/41160 370.0 6.494 6.494 6.494 0.000 -0.000 -0.000 3/41160 380.0 6.295 6.295 6.295 0.000 -0.000 -0.000 3/41160 390.0 6.108 6.108 6.108 0.000 -0.000 -0.000 3/41160 400.0 5.932 5.932 5.932 0.000 -0.000 -0.000 3/41160 410.0 5.766 5.766 5.766 0.000 -0.000 -0.000 3/41160 420.0 5.610 5.610 5.610 0.000 -0.000 -0.000 3/41160 430.0 5.462 5.462 5.462 0.000 -0.000 -0.000 3/41160 440.0 5.322 5.322 5.322 0.000 -0.000 -0.000 3/41160 450.0 5.189 5.189 5.189 0.000 -0.000 -0.000 3/41160 460.0 5.063 5.063 5.063 0.000 -0.000 -0.000 3/41160 470.0 4.943 4.943 4.943 0.000 -0.000 -0.000 3/41160 480.0 4.829 4.829 4.829 0.000 -0.000 -0.000 3/41160 490.0 4.721 4.721 4.721 0.000 -0.000 -0.000 3/41160 500.0 4.617 4.617 4.617 0.000 -0.000 -0.000 3/41160 510.0 4.518 4.518 4.518 0.000 -0.000 -0.000 3/41160 520.0 4.423 4.423 4.423 0.000 -0.000 -0.000 3/41160 530.0 4.332 4.332 4.332 0.000 -0.000 -0.000 3/41160 540.0 4.245 4.245 4.245 0.000 -0.000 -0.000 3/41160 550.0 4.161 4.161 4.161 0.000 -0.000 -0.000 3/41160 560.0 4.081 4.081 4.081 0.000 -0.000 -0.000 3/41160 570.0 4.004 4.004 4.004 0.000 -0.000 -0.000 3/41160 580.0 3.930 3.930 3.930 0.000 -0.000 -0.000 3/41160 590.0 3.858 3.858 3.858 0.000 -0.000 -0.000 3/41160 600.0 3.789 3.789 3.789 0.000 -0.000 -0.000 3/41160 610.0 3.723 3.723 3.723 0.000 -0.000 -0.000 3/41160 620.0 3.659 3.659 3.659 0.000 -0.000 -0.000 3/41160 630.0 3.597 3.597 3.597 0.000 -0.000 -0.000 3/41160 640.0 3.538 3.538 3.538 0.000 -0.000 -0.000 3/41160 650.0 3.480 3.480 3.480 0.000 -0.000 -0.000 3/41160 660.0 3.424 3.424 3.424 0.000 -0.000 -0.000 3/41160 670.0 3.370 3.370 3.370 0.000 -0.000 -0.000 3/41160 680.0 3.318 3.318 3.318 0.000 -0.000 -0.000 3/41160 690.0 3.267 3.267 3.267 0.000 -0.000 -0.000 3/41160 700.0 3.218 3.218 3.218 0.000 -0.000 -0.000 3/41160 710.0 3.171 3.171 3.171 0.000 -0.000 -0.000 3/41160 720.0 3.125 3.125 3.125 0.000 -0.000 -0.000 3/41160 730.0 3.080 3.080 3.080 0.000 -0.000 -0.000 3/41160 740.0 3.036 3.036 3.036 0.000 -0.000 -0.000 3/41160 750.0 2.994 2.994 2.994 0.000 -0.000 -0.000 3/41160 760.0 2.953 2.953 2.953 0.000 -0.000 -0.000 3/41160 770.0 2.913 2.913 2.913 0.000 -0.000 -0.000 3/41160 780.0 2.874 2.874 2.874 0.000 -0.000 -0.000 3/41160 790.0 2.836 2.836 2.836 0.000 -0.000 -0.000 3/41160 800.0 2.799 2.799 2.799 0.000 -0.000 -0.000 3/41160 810.0 2.764 2.764 2.764 0.000 -0.000 -0.000 3/41160 820.0 2.729 2.729 2.729 0.000 -0.000 -0.000 3/41160 830.0 2.695 2.695 2.695 0.000 -0.000 -0.000 3/41160 840.0 2.661 2.661 2.661 0.000 -0.000 -0.000 3/41160 850.0 2.629 2.629 2.629 0.000 -0.000 -0.000 3/41160 860.0 2.597 2.597 2.597 0.000 -0.000 -0.000 3/41160 870.0 2.567 2.567 2.567 0.000 -0.000 -0.000 3/41160 880.0 2.536 2.536 2.536 0.000 -0.000 -0.000 3/41160 890.0 2.507 2.507 2.507 0.000 -0.000 -0.000 3/41160 900.0 2.478 2.478 2.478 0.000 -0.000 -0.000 3/41160 910.0 2.450 2.450 2.450 0.000 -0.000 -0.000 3/41160 920.0 2.423 2.423 2.423 0.000 -0.000 -0.000 3/41160 930.0 2.396 2.396 2.396 0.000 -0.000 -0.000 3/41160 940.0 2.370 2.370 2.370 0.000 -0.000 -0.000 3/41160 950.0 2.344 2.344 2.344 0.000 -0.000 -0.000 3/41160 960.0 2.319 2.319 2.319 0.000 -0.000 -0.000 3/41160 970.0 2.295 2.295 2.295 0.000 -0.000 -0.000 3/41160 980.0 2.271 2.271 2.271 0.000 -0.000 -0.000 3/41160 990.0 2.247 2.247 2.247 0.000 -0.000 -0.000 3/41160 1000.0 2.224 2.224 2.224 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 19:17:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|