----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:44:49]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fddd (70) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 7.327027689999999 9.326425364999999 b 4.157891094999999 0.000000000000000 9.326425364999999 c 4.157891094999999 7.327027689999999 0.000000000000000 Atomic positions (fractional): *1 K 0.87487467680339 0.87487467680339 0.62512532319661 39.098 2 K 0.62512532319661 0.62512532319661 0.87487467680339 39.098 *3 K 0.13532820533143 0.13532820533143 0.86467179466857 39.098 4 K 0.86467179466857 0.86467179466857 0.13532820533143 39.098 5 K 0.38532820533143 0.38532820533143 0.11467179466857 39.098 6 K 0.62487467680339 0.62487467680339 0.37512532319661 39.098 7 K 0.37512532319661 0.37512532319661 0.62487467680339 39.098 8 K 0.11467179466857 0.11467179466857 0.38532820533143 39.098 *9 P 0.30087154367927 0.70282781096169 0.84653492990509 30.974 *10 P 0.39718609503769 0.10281390496231 0.39718609503769 30.974 11 P 0.14718609503769 0.85281390496231 0.14718609503769 30.974 12 P 0.54717218903831 0.94912845632073 0.10023428454606 30.974 13 P 0.85281390496231 0.14718609503769 0.85281390496231 30.974 14 P 0.14976571545395 0.84653492990509 0.70282781096169 30.974 15 P 0.10023428454606 0.40346507009491 0.54717218903831 30.974 16 P 0.10281390496231 0.39718609503769 0.10281390496231 30.974 17 P 0.84653492990509 0.14976571545395 0.30087154367927 30.974 18 P 0.94912845632073 0.54717218903831 0.40346507009491 30.974 19 P 0.70282781096169 0.30087154367927 0.14976571545395 30.974 20 P 0.40346507009491 0.10023428454606 0.94912845632073 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.315782189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.654055379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.652850729999997 Atomic positions (fractional): *1 K 0.75000000000000 0.75000000000000 0.87487467680339 39.098 > 1 2 K 0.75000000000000 0.75000000000000 0.62512532319661 39.098 > 2 *3 K 0.50000000000000 0.00000000000000 0.63532820533143 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.86467179466857 39.098 > 4 5 K 0.25000000000000 0.75000000000000 0.88532820533143 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.62487467680339 39.098 > 6 7 K 0.50000000000000 0.00000000000000 0.87512532319661 39.098 > 7 8 K 0.25000000000000 0.75000000000000 0.61467179466857 39.098 > 8 9 K 0.75000000000000 0.25000000000000 0.37487467680338 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.12512532319662 39.098 > 2 11 K 0.50000000000000 0.50000000000000 0.13532820533143 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.36467179466857 39.098 > 4 13 K 0.25000000000000 0.25000000000000 0.38532820533143 39.098 > 5 14 K 0.00000000000000 0.50000000000000 0.12487467680339 39.098 > 6 15 K 0.50000000000000 0.50000000000000 0.37512532319662 39.098 > 7 16 K 0.25000000000000 0.25000000000000 0.11467179466857 39.098 > 8 17 K 0.25000000000000 0.75000000000000 0.37487467680338 39.098 > 1 18 K 0.25000000000000 0.75000000000000 0.12512532319662 39.098 > 2 19 K 0.00000000000000 0.00000000000000 0.13532820533143 39.098 > 3 20 K 0.50000000000000 0.00000000000000 0.36467179466857 39.098 > 4 21 K 0.75000000000000 0.75000000000000 0.38532820533143 39.098 > 5 22 K 0.50000000000000 0.00000000000000 0.12487467680339 39.098 > 6 23 K 0.00000000000000 0.00000000000000 0.37512532319662 39.098 > 7 24 K 0.75000000000000 0.75000000000000 0.11467179466857 39.098 > 8 25 K 0.25000000000000 0.25000000000000 0.87487467680339 39.098 > 1 26 K 0.25000000000000 0.25000000000000 0.62512532319661 39.098 > 2 27 K 0.00000000000000 0.50000000000000 0.63532820533143 39.098 > 3 28 K 0.50000000000000 0.50000000000000 0.86467179466857 39.098 > 4 29 K 0.75000000000000 0.25000000000000 0.88532820533143 39.098 > 5 30 K 0.50000000000000 0.50000000000000 0.62487467680339 39.098 > 6 31 K 0.00000000000000 0.50000000000000 0.87512532319661 39.098 > 7 32 K 0.75000000000000 0.25000000000000 0.61467179466857 39.098 > 8 *33 P 0.77468137043339 0.57370323679218 0.50184967732048 30.974 > 9 *34 P 0.25000000000000 0.89718609503769 0.75000000000000 30.974 > 10 35 P 0.50000000000000 0.64718609503769 0.00000000000000 30.974 > 11 36 P 0.02468137043339 0.82370323679218 0.74815032267952 30.974 > 12 37 P 0.00000000000000 0.85281390496231 0.00000000000000 30.974 > 13 38 P 0.77468137043339 0.92629676320782 0.99815032267952 30.974 > 14 39 P 0.47531862956661 0.82370323679218 0.75184967732048 30.974 > 15 40 P 0.25000000000000 0.60281390496231 0.75000000000000 30.974 > 16 41 P 0.72531862956661 0.57370323679218 0.99815032267952 30.974 > 17 42 P 0.47531862956661 0.67629676320782 0.74815032267952 30.974 > 18 43 P 0.72531862956661 0.92629676320782 0.50184967732048 30.974 > 19 44 P 0.02468137043339 0.67629676320782 0.75184967732048 30.974 > 20 45 P 0.77468137043339 0.07370323679218 0.00184967732048 30.974 > 9 46 P 0.25000000000000 0.39718609503769 0.25000000000000 30.974 > 10 47 P 0.50000000000000 0.14718609503769 0.50000000000000 30.974 > 11 48 P 0.02468137043339 0.32370323679218 0.24815032267952 30.974 > 12 49 P 0.00000000000000 0.35281390496231 0.50000000000000 30.974 > 13 50 P 0.77468137043339 0.42629676320782 0.49815032267952 30.974 > 14 51 P 0.47531862956661 0.32370323679218 0.25184967732048 30.974 > 15 52 P 0.25000000000000 0.10281390496231 0.25000000000000 30.974 > 16 53 P 0.72531862956661 0.07370323679218 0.49815032267952 30.974 > 17 54 P 0.47531862956661 0.17629676320782 0.24815032267952 30.974 > 18 55 P 0.72531862956661 0.42629676320782 0.00184967732048 30.974 > 19 56 P 0.02468137043339 0.17629676320782 0.25184967732048 30.974 > 20 57 P 0.27468137043339 0.57370323679218 0.00184967732048 30.974 > 9 58 P 0.75000000000000 0.89718609503769 0.25000000000000 30.974 > 10 59 P 0.00000000000000 0.64718609503769 0.50000000000000 30.974 > 11 60 P 0.52468137043339 0.82370323679218 0.24815032267952 30.974 > 12 61 P 0.50000000000000 0.85281390496231 0.50000000000000 30.974 > 13 62 P 0.27468137043339 0.92629676320782 0.49815032267952 30.974 > 14 63 P 0.97531862956661 0.82370323679218 0.25184967732048 30.974 > 15 64 P 0.75000000000000 0.60281390496231 0.25000000000000 30.974 > 16 65 P 0.22531862956661 0.57370323679218 0.49815032267952 30.974 > 17 66 P 0.97531862956661 0.67629676320782 0.24815032267952 30.974 > 18 67 P 0.22531862956661 0.92629676320782 0.00184967732048 30.974 > 19 68 P 0.52468137043339 0.67629676320782 0.25184967732048 30.974 > 20 69 P 0.27468137043339 0.07370323679218 0.50184967732048 30.974 > 9 70 P 0.75000000000000 0.39718609503769 0.75000000000000 30.974 > 10 71 P 0.00000000000000 0.14718609503769 0.00000000000000 30.974 > 11 72 P 0.52468137043339 0.32370323679218 0.74815032267952 30.974 > 12 73 P 0.50000000000000 0.35281390496231 0.00000000000000 30.974 > 13 74 P 0.27468137043339 0.42629676320782 0.99815032267952 30.974 > 14 75 P 0.97531862956661 0.32370323679218 0.75184967732048 30.974 > 15 76 P 0.75000000000000 0.10281390496231 0.75000000000000 30.974 > 16 77 P 0.22531862956661 0.07370323679218 0.99815032267952 30.974 > 17 78 P 0.97531862956661 0.17629676320782 0.74815032267952 30.974 > 18 79 P 0.22531862956661 0.42629676320782 0.50184967732048 30.974 > 19 80 P 0.52468137043339 0.17629676320782 0.75184967732048 30.974 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.315782189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.654055379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.652850729999997 Atomic positions (fractional): *1 K 0.75000000000000 0.75000000000000 0.87487467680339 39.098 > 1 2 K 0.75000000000000 0.75000000000000 0.62512532319661 39.098 > 2 *3 K 0.50000000000000 0.00000000000000 0.63532820533143 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.86467179466857 39.098 > 4 5 K 0.25000000000000 0.75000000000000 0.88532820533143 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.62487467680339 39.098 > 6 7 K 0.50000000000000 0.00000000000000 0.87512532319661 39.098 > 7 8 K 0.25000000000000 0.75000000000000 0.61467179466857 39.098 > 8 9 K 0.75000000000000 0.25000000000000 0.37487467680338 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.12512532319662 39.098 > 2 11 K 0.50000000000000 0.50000000000000 0.13532820533143 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.36467179466857 39.098 > 4 13 K 0.25000000000000 0.25000000000000 0.38532820533143 39.098 > 5 14 K 0.00000000000000 0.50000000000000 0.12487467680339 39.098 > 6 15 K 0.50000000000000 0.50000000000000 0.37512532319662 39.098 > 7 16 K 0.25000000000000 0.25000000000000 0.11467179466857 39.098 > 8 17 K 0.25000000000000 0.75000000000000 0.37487467680338 39.098 > 1 18 K 0.25000000000000 0.75000000000000 0.12512532319662 39.098 > 2 19 K 0.00000000000000 0.00000000000000 0.13532820533143 39.098 > 3 20 K 0.50000000000000 0.00000000000000 0.36467179466857 39.098 > 4 21 K 0.75000000000000 0.75000000000000 0.38532820533143 39.098 > 5 22 K 0.50000000000000 0.00000000000000 0.12487467680339 39.098 > 6 23 K 0.00000000000000 0.00000000000000 0.37512532319662 39.098 > 7 24 K 0.75000000000000 0.75000000000000 0.11467179466857 39.098 > 8 25 K 0.25000000000000 0.25000000000000 0.87487467680339 39.098 > 1 26 K 0.25000000000000 0.25000000000000 0.62512532319661 39.098 > 2 27 K 0.00000000000000 0.50000000000000 0.63532820533143 39.098 > 3 28 K 0.50000000000000 0.50000000000000 0.86467179466857 39.098 > 4 29 K 0.75000000000000 0.25000000000000 0.88532820533143 39.098 > 5 30 K 0.50000000000000 0.50000000000000 0.62487467680339 39.098 > 6 31 K 0.00000000000000 0.50000000000000 0.87512532319661 39.098 > 7 32 K 0.75000000000000 0.25000000000000 0.61467179466857 39.098 > 8 *33 P 0.77468137043339 0.57370323679218 0.50184967732048 30.974 > 9 *34 P 0.25000000000000 0.89718609503769 0.75000000000000 30.974 > 10 35 P 0.50000000000000 0.64718609503769 0.00000000000000 30.974 > 11 36 P 0.02468137043339 0.82370323679218 0.74815032267952 30.974 > 12 37 P 0.00000000000000 0.85281390496231 0.00000000000000 30.974 > 13 38 P 0.77468137043339 0.92629676320782 0.99815032267952 30.974 > 14 39 P 0.47531862956661 0.82370323679218 0.75184967732048 30.974 > 15 40 P 0.25000000000000 0.60281390496231 0.75000000000000 30.974 > 16 41 P 0.72531862956661 0.57370323679218 0.99815032267952 30.974 > 17 42 P 0.47531862956661 0.67629676320782 0.74815032267952 30.974 > 18 43 P 0.72531862956661 0.92629676320782 0.50184967732048 30.974 > 19 44 P 0.02468137043339 0.67629676320782 0.75184967732048 30.974 > 20 45 P 0.77468137043339 0.07370323679218 0.00184967732048 30.974 > 9 46 P 0.25000000000000 0.39718609503769 0.25000000000000 30.974 > 10 47 P 0.50000000000000 0.14718609503769 0.50000000000000 30.974 > 11 48 P 0.02468137043339 0.32370323679218 0.24815032267952 30.974 > 12 49 P 0.00000000000000 0.35281390496231 0.50000000000000 30.974 > 13 50 P 0.77468137043339 0.42629676320782 0.49815032267952 30.974 > 14 51 P 0.47531862956661 0.32370323679218 0.25184967732048 30.974 > 15 52 P 0.25000000000000 0.10281390496231 0.25000000000000 30.974 > 16 53 P 0.72531862956661 0.07370323679218 0.49815032267952 30.974 > 17 54 P 0.47531862956661 0.17629676320782 0.24815032267952 30.974 > 18 55 P 0.72531862956661 0.42629676320782 0.00184967732048 30.974 > 19 56 P 0.02468137043339 0.17629676320782 0.25184967732048 30.974 > 20 57 P 0.27468137043339 0.57370323679218 0.00184967732048 30.974 > 9 58 P 0.75000000000000 0.89718609503769 0.25000000000000 30.974 > 10 59 P 0.00000000000000 0.64718609503769 0.50000000000000 30.974 > 11 60 P 0.52468137043339 0.82370323679218 0.24815032267952 30.974 > 12 61 P 0.50000000000000 0.85281390496231 0.50000000000000 30.974 > 13 62 P 0.27468137043339 0.92629676320782 0.49815032267952 30.974 > 14 63 P 0.97531862956661 0.82370323679218 0.25184967732048 30.974 > 15 64 P 0.75000000000000 0.60281390496231 0.25000000000000 30.974 > 16 65 P 0.22531862956661 0.57370323679218 0.49815032267952 30.974 > 17 66 P 0.97531862956661 0.67629676320782 0.24815032267952 30.974 > 18 67 P 0.22531862956661 0.92629676320782 0.00184967732048 30.974 > 19 68 P 0.52468137043339 0.67629676320782 0.25184967732048 30.974 > 20 69 P 0.27468137043339 0.07370323679218 0.50184967732048 30.974 > 9 70 P 0.75000000000000 0.39718609503769 0.75000000000000 30.974 > 10 71 P 0.00000000000000 0.14718609503769 0.00000000000000 30.974 > 11 72 P 0.52468137043339 0.32370323679218 0.74815032267952 30.974 > 12 73 P 0.50000000000000 0.35281390496231 0.00000000000000 30.974 > 13 74 P 0.27468137043339 0.42629676320782 0.99815032267952 30.974 > 14 75 P 0.97531862956661 0.32370323679218 0.75184967732048 30.974 > 15 76 P 0.75000000000000 0.10281390496231 0.75000000000000 30.974 > 16 77 P 0.22531862956661 0.07370323679218 0.99815032267952 30.974 > 17 78 P 0.97531862956661 0.17629676320782 0.74815032267952 30.974 > 18 79 P 0.22531862956661 0.42629676320782 0.50184967732048 30.974 > 19 80 P 0.52468137043339 0.17629676320782 0.75184967732048 30.974 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4692350 0.0000000 0.0000000 0.0000000 5.5313884 0.0000000 0.0000000 0.0000000 3.9821851 -------------------------- Born effective charges -------------------------- 1 K 1.6197118 0.3641219 0.0000000 0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 2 K 1.6197118 -0.3641219 0.0000000 -0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 3 K 0.5619959 0.3798876 0.0000000 0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 4 K 0.5619959 -0.3798876 0.0000000 -0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 5 K 0.5619959 -0.3798876 0.0000000 -0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 6 K 1.6197118 -0.3641219 0.0000000 -0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 7 K 1.6197118 0.3641219 0.0000000 0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 8 K 0.5619959 0.3798876 0.0000000 0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 9 P -1.1114621 0.6560425 0.1564300 0.7065074 -0.2895272 0.0244498 0.0320674 -0.0056430 -0.8800606 10 P 0.0412164 0.0000000 0.2033661 -0.0000000 -1.5939334 0.0000000 0.0275537 0.0000000 -0.8187553 11 P 0.0412164 0.0000000 -0.2033661 -0.0000000 -1.5939334 0.0000000 -0.0275537 0.0000000 -0.8187553 12 P -1.1114621 0.6560425 -0.1564300 0.7065074 -0.2895272 -0.0244498 -0.0320674 0.0056430 -0.8800606 13 P 0.0412164 0.0000000 0.2033661 -0.0000000 -1.5939334 0.0000000 0.0275537 0.0000000 -0.8187553 14 P -1.1114621 -0.6560425 -0.1564300 -0.7065074 -0.2895272 0.0244498 -0.0320674 -0.0056430 -0.8800606 15 P -1.1114621 -0.6560425 -0.1564300 -0.7065074 -0.2895272 0.0244498 -0.0320674 -0.0056430 -0.8800606 16 P 0.0412164 0.0000000 -0.2033661 -0.0000000 -1.5939334 0.0000000 -0.0275537 0.0000000 -0.8187553 17 P -1.1114621 -0.6560425 0.1564300 -0.7065074 -0.2895272 -0.0244498 0.0320674 0.0056430 -0.8800606 18 P -1.1114621 0.6560425 0.1564300 0.7065074 -0.2895272 0.0244498 0.0320674 -0.0056430 -0.8800606 19 P -1.1114621 0.6560425 -0.1564300 0.7065074 -0.2895272 -0.0244498 -0.0320674 0.0056430 -0.8800606 20 P -1.1114621 -0.6560425 0.1564300 -0.7065074 -0.2895272 -0.0244498 0.0320674 0.0056430 -0.8800606 ---------------------------------------------------------------------------- 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: 9978/9978 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 985 Number of blocks in projector: 985 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 135 Use standard eigh solver. Tree of FC basis block matrices: - (985, 961), data: False |-- (135, 131), data: True |-- (135, 131), data: True |-- (135, 131), data: True |-- (180, 178), data: True |-- (188, 184), data: True |-- (212, 206), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.748 Solver_block: 200 / 320 - Time: 0.768 Solver_block: 300 / 320 - Time: 0.769 Solver_block: 320 / 320 - Time: 0.207 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.507 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 9978/9978 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 985 Number of blocks in projector: 985 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 180 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 135 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 135 Use standard eigh solver. Tree of FC basis block matrices: - (985, 961), data: False |-- (135, 131), data: True |-- (135, 131), data: True |-- (135, 131), data: True |-- (180, 178), data: True |-- (188, 184), data: True |-- (212, 206), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:45:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:02]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fddd (70) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 7.327027689999999 9.326425364999999 b 4.157891094999999 0.000000000000000 9.326425364999999 c 4.157891094999999 7.327027689999999 0.000000000000000 Atomic positions (fractional): 1 K 0.87487467680339 0.87487467680339 0.62512532319661 39.098 2 K 0.62512532319661 0.62512532319661 0.87487467680339 39.098 3 K 0.13532820533143 0.13532820533143 0.86467179466857 39.098 4 K 0.86467179466857 0.86467179466857 0.13532820533143 39.098 5 K 0.38532820533143 0.38532820533143 0.11467179466857 39.098 6 K 0.62487467680339 0.62487467680339 0.37512532319661 39.098 7 K 0.37512532319661 0.37512532319661 0.62487467680339 39.098 8 K 0.11467179466857 0.11467179466857 0.38532820533143 39.098 9 P 0.30087154367927 0.70282781096169 0.84653492990509 30.974 10 P 0.39718609503769 0.10281390496231 0.39718609503769 30.974 11 P 0.14718609503769 0.85281390496231 0.14718609503769 30.974 12 P 0.54717218903831 0.94912845632073 0.10023428454606 30.974 13 P 0.85281390496231 0.14718609503769 0.85281390496231 30.974 14 P 0.14976571545395 0.84653492990509 0.70282781096169 30.974 15 P 0.10023428454606 0.40346507009491 0.54717218903831 30.974 16 P 0.10281390496231 0.39718609503769 0.10281390496231 30.974 17 P 0.84653492990509 0.14976571545395 0.30087154367927 30.974 18 P 0.94912845632073 0.54717218903831 0.40346507009491 30.974 19 P 0.70282781096169 0.30087154367927 0.14976571545395 30.974 20 P 0.40346507009491 0.10023428454606 0.94912845632073 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.315782189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.654055379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.652850729999997 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.87487467680339 39.098 > 1 2 K 0.75000000000000 0.75000000000000 0.62512532319661 39.098 > 2 3 K 0.50000000000000 0.00000000000000 0.63532820533143 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.86467179466857 39.098 > 4 5 K 0.25000000000000 0.75000000000000 0.88532820533143 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.62487467680339 39.098 > 6 7 K 0.50000000000000 0.00000000000000 0.87512532319661 39.098 > 7 8 K 0.25000000000000 0.75000000000000 0.61467179466857 39.098 > 8 9 K 0.75000000000000 0.25000000000000 0.37487467680338 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.12512532319662 39.098 > 2 11 K 0.50000000000000 0.50000000000000 0.13532820533143 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.36467179466857 39.098 > 4 13 K 0.25000000000000 0.25000000000000 0.38532820533143 39.098 > 5 14 K 0.00000000000000 0.50000000000000 0.12487467680339 39.098 > 6 15 K 0.50000000000000 0.50000000000000 0.37512532319662 39.098 > 7 16 K 0.25000000000000 0.25000000000000 0.11467179466857 39.098 > 8 17 K 0.25000000000000 0.75000000000000 0.37487467680338 39.098 > 1 18 K 0.25000000000000 0.75000000000000 0.12512532319662 39.098 > 2 19 K 0.00000000000000 0.00000000000000 0.13532820533143 39.098 > 3 20 K 0.50000000000000 0.00000000000000 0.36467179466857 39.098 > 4 21 K 0.75000000000000 0.75000000000000 0.38532820533143 39.098 > 5 22 K 0.50000000000000 0.00000000000000 0.12487467680339 39.098 > 6 23 K 0.00000000000000 0.00000000000000 0.37512532319662 39.098 > 7 24 K 0.75000000000000 0.75000000000000 0.11467179466857 39.098 > 8 25 K 0.25000000000000 0.25000000000000 0.87487467680339 39.098 > 1 26 K 0.25000000000000 0.25000000000000 0.62512532319661 39.098 > 2 27 K 0.00000000000000 0.50000000000000 0.63532820533143 39.098 > 3 28 K 0.50000000000000 0.50000000000000 0.86467179466857 39.098 > 4 29 K 0.75000000000000 0.25000000000000 0.88532820533143 39.098 > 5 30 K 0.50000000000000 0.50000000000000 0.62487467680339 39.098 > 6 31 K 0.00000000000000 0.50000000000000 0.87512532319661 39.098 > 7 32 K 0.75000000000000 0.25000000000000 0.61467179466857 39.098 > 8 33 P 0.77468137043339 0.57370323679218 0.50184967732048 30.974 > 33 34 P 0.25000000000000 0.89718609503769 0.75000000000000 30.974 > 34 35 P 0.50000000000000 0.64718609503769 0.00000000000000 30.974 > 35 36 P 0.02468137043339 0.82370323679218 0.74815032267952 30.974 > 36 37 P 0.00000000000000 0.85281390496231 0.00000000000000 30.974 > 37 38 P 0.77468137043339 0.92629676320782 0.99815032267952 30.974 > 38 39 P 0.47531862956661 0.82370323679218 0.75184967732048 30.974 > 39 40 P 0.25000000000000 0.60281390496231 0.75000000000000 30.974 > 40 41 P 0.72531862956661 0.57370323679218 0.99815032267952 30.974 > 41 42 P 0.47531862956661 0.67629676320782 0.74815032267952 30.974 > 42 43 P 0.72531862956661 0.92629676320782 0.50184967732048 30.974 > 43 44 P 0.02468137043339 0.67629676320782 0.75184967732048 30.974 > 44 45 P 0.77468137043339 0.07370323679218 0.00184967732048 30.974 > 33 46 P 0.25000000000000 0.39718609503769 0.25000000000000 30.974 > 34 47 P 0.50000000000000 0.14718609503769 0.50000000000000 30.974 > 35 48 P 0.02468137043339 0.32370323679218 0.24815032267952 30.974 > 36 49 P 0.00000000000000 0.35281390496231 0.50000000000000 30.974 > 37 50 P 0.77468137043339 0.42629676320782 0.49815032267952 30.974 > 38 51 P 0.47531862956661 0.32370323679218 0.25184967732048 30.974 > 39 52 P 0.25000000000000 0.10281390496231 0.25000000000000 30.974 > 40 53 P 0.72531862956661 0.07370323679218 0.49815032267952 30.974 > 41 54 P 0.47531862956661 0.17629676320782 0.24815032267952 30.974 > 42 55 P 0.72531862956661 0.42629676320782 0.00184967732048 30.974 > 43 56 P 0.02468137043339 0.17629676320782 0.25184967732048 30.974 > 44 57 P 0.27468137043339 0.57370323679218 0.00184967732048 30.974 > 33 58 P 0.75000000000000 0.89718609503769 0.25000000000000 30.974 > 34 59 P 0.00000000000000 0.64718609503769 0.50000000000000 30.974 > 35 60 P 0.52468137043339 0.82370323679218 0.24815032267952 30.974 > 36 61 P 0.50000000000000 0.85281390496231 0.50000000000000 30.974 > 37 62 P 0.27468137043339 0.92629676320782 0.49815032267952 30.974 > 38 63 P 0.97531862956661 0.82370323679218 0.25184967732048 30.974 > 39 64 P 0.75000000000000 0.60281390496231 0.25000000000000 30.974 > 40 65 P 0.22531862956661 0.57370323679218 0.49815032267952 30.974 > 41 66 P 0.97531862956661 0.67629676320782 0.24815032267952 30.974 > 42 67 P 0.22531862956661 0.92629676320782 0.00184967732048 30.974 > 43 68 P 0.52468137043339 0.67629676320782 0.25184967732048 30.974 > 44 69 P 0.27468137043339 0.07370323679218 0.50184967732048 30.974 > 33 70 P 0.75000000000000 0.39718609503769 0.75000000000000 30.974 > 34 71 P 0.00000000000000 0.14718609503769 0.00000000000000 30.974 > 35 72 P 0.52468137043339 0.32370323679218 0.74815032267952 30.974 > 36 73 P 0.50000000000000 0.35281390496231 0.00000000000000 30.974 > 37 74 P 0.27468137043339 0.42629676320782 0.99815032267952 30.974 > 38 75 P 0.97531862956661 0.32370323679218 0.75184967732048 30.974 > 39 76 P 0.75000000000000 0.10281390496231 0.75000000000000 30.974 > 40 77 P 0.22531862956661 0.07370323679218 0.99815032267952 30.974 > 41 78 P 0.97531862956661 0.17629676320782 0.74815032267952 30.974 > 42 79 P 0.22531862956661 0.42629676320782 0.50184967732048 30.974 > 43 80 P 0.52468137043339 0.17629676320782 0.75184967732048 30.974 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4692350 0.0000000 0.0000000 0.0000000 5.5313884 0.0000000 0.0000000 0.0000000 3.9821851 -------------------------- Born effective charges -------------------------- 1 K 1.6197118 0.3641219 0.0000000 0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 2 K 1.6197118 -0.3641219 0.0000000 -0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 3 K 0.5619959 0.3798876 0.0000000 0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 4 K 0.5619959 -0.3798876 0.0000000 -0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 5 K 0.5619959 -0.3798876 0.0000000 -0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 6 K 1.6197118 -0.3641219 0.0000000 -0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 7 K 1.6197118 0.3641219 0.0000000 0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 8 K 0.5619959 0.3798876 0.0000000 0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 9 P -1.1114621 0.6560425 0.1564300 0.7065074 -0.2895272 0.0244498 0.0320674 -0.0056430 -0.8800606 10 P 0.0412164 0.0000000 0.2033661 -0.0000000 -1.5939334 0.0000000 0.0275537 0.0000000 -0.8187553 11 P 0.0412164 0.0000000 -0.2033661 -0.0000000 -1.5939334 0.0000000 -0.0275537 0.0000000 -0.8187553 12 P -1.1114621 0.6560425 -0.1564300 0.7065074 -0.2895272 -0.0244498 -0.0320674 0.0056430 -0.8800606 13 P 0.0412164 0.0000000 0.2033661 -0.0000000 -1.5939334 0.0000000 0.0275537 0.0000000 -0.8187553 14 P -1.1114621 -0.6560425 -0.1564300 -0.7065074 -0.2895272 0.0244498 -0.0320674 -0.0056430 -0.8800606 15 P -1.1114621 -0.6560425 -0.1564300 -0.7065074 -0.2895272 0.0244498 -0.0320674 -0.0056430 -0.8800606 16 P 0.0412164 0.0000000 -0.2033661 -0.0000000 -1.5939334 0.0000000 -0.0275537 0.0000000 -0.8187553 17 P -1.1114621 -0.6560425 0.1564300 -0.7065074 -0.2895272 -0.0244498 0.0320674 0.0056430 -0.8800606 18 P -1.1114621 0.6560425 0.1564300 0.7065074 -0.2895272 0.0244498 0.0320674 -0.0056430 -0.8800606 19 P -1.1114621 0.6560425 -0.1564300 0.7065074 -0.2895272 -0.0244498 -0.0320674 0.0056430 -0.8800606 20 P -1.1114621 -0.6560425 0.1564300 -0.7065074 -0.2895272 -0.0244498 0.0320674 0.0056430 -0.8800606 ---------------------------------------------------------------------------- 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[ 3, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:45:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:45:13]------------------------- 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. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fddd (70) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 7.327027689999999 9.326425364999999 b 4.157891094999999 0.000000000000000 9.326425364999999 c 4.157891094999999 7.327027689999999 0.000000000000000 Atomic positions (fractional): 1 K 0.87487467680339 0.87487467680339 0.62512532319661 39.098 2 K 0.62512532319661 0.62512532319661 0.87487467680339 39.098 3 K 0.13532820533143 0.13532820533143 0.86467179466857 39.098 4 K 0.86467179466857 0.86467179466857 0.13532820533143 39.098 5 K 0.38532820533143 0.38532820533143 0.11467179466857 39.098 6 K 0.62487467680339 0.62487467680339 0.37512532319661 39.098 7 K 0.37512532319661 0.37512532319661 0.62487467680339 39.098 8 K 0.11467179466857 0.11467179466857 0.38532820533143 39.098 9 P 0.30087154367927 0.70282781096169 0.84653492990509 30.974 10 P 0.39718609503769 0.10281390496231 0.39718609503769 30.974 11 P 0.14718609503769 0.85281390496231 0.14718609503769 30.974 12 P 0.54717218903831 0.94912845632073 0.10023428454606 30.974 13 P 0.85281390496231 0.14718609503769 0.85281390496231 30.974 14 P 0.14976571545395 0.84653492990509 0.70282781096169 30.974 15 P 0.10023428454606 0.40346507009491 0.54717218903831 30.974 16 P 0.10281390496231 0.39718609503769 0.10281390496231 30.974 17 P 0.84653492990509 0.14976571545395 0.30087154367927 30.974 18 P 0.94912845632073 0.54717218903831 0.40346507009491 30.974 19 P 0.70282781096169 0.30087154367927 0.14976571545395 30.974 20 P 0.40346507009491 0.10023428454606 0.94912845632073 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.315782189999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.654055379999997 0.000000000000000 c 0.000000000000000 0.000000000000000 18.652850729999997 Atomic positions (fractional): 1 K 0.75000000000000 0.75000000000000 0.87487467680339 39.098 > 1 2 K 0.75000000000000 0.75000000000000 0.62512532319661 39.098 > 2 3 K 0.50000000000000 0.00000000000000 0.63532820533143 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.86467179466857 39.098 > 4 5 K 0.25000000000000 0.75000000000000 0.88532820533143 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.62487467680339 39.098 > 6 7 K 0.50000000000000 0.00000000000000 0.87512532319661 39.098 > 7 8 K 0.25000000000000 0.75000000000000 0.61467179466857 39.098 > 8 9 K 0.75000000000000 0.25000000000000 0.37487467680338 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.12512532319662 39.098 > 2 11 K 0.50000000000000 0.50000000000000 0.13532820533143 39.098 > 3 12 K 0.00000000000000 0.50000000000000 0.36467179466857 39.098 > 4 13 K 0.25000000000000 0.25000000000000 0.38532820533143 39.098 > 5 14 K 0.00000000000000 0.50000000000000 0.12487467680339 39.098 > 6 15 K 0.50000000000000 0.50000000000000 0.37512532319662 39.098 > 7 16 K 0.25000000000000 0.25000000000000 0.11467179466857 39.098 > 8 17 K 0.25000000000000 0.75000000000000 0.37487467680338 39.098 > 1 18 K 0.25000000000000 0.75000000000000 0.12512532319662 39.098 > 2 19 K 0.00000000000000 0.00000000000000 0.13532820533143 39.098 > 3 20 K 0.50000000000000 0.00000000000000 0.36467179466857 39.098 > 4 21 K 0.75000000000000 0.75000000000000 0.38532820533143 39.098 > 5 22 K 0.50000000000000 0.00000000000000 0.12487467680339 39.098 > 6 23 K 0.00000000000000 0.00000000000000 0.37512532319662 39.098 > 7 24 K 0.75000000000000 0.75000000000000 0.11467179466857 39.098 > 8 25 K 0.25000000000000 0.25000000000000 0.87487467680339 39.098 > 1 26 K 0.25000000000000 0.25000000000000 0.62512532319661 39.098 > 2 27 K 0.00000000000000 0.50000000000000 0.63532820533143 39.098 > 3 28 K 0.50000000000000 0.50000000000000 0.86467179466857 39.098 > 4 29 K 0.75000000000000 0.25000000000000 0.88532820533143 39.098 > 5 30 K 0.50000000000000 0.50000000000000 0.62487467680339 39.098 > 6 31 K 0.00000000000000 0.50000000000000 0.87512532319661 39.098 > 7 32 K 0.75000000000000 0.25000000000000 0.61467179466857 39.098 > 8 33 P 0.77468137043339 0.57370323679218 0.50184967732048 30.974 > 33 34 P 0.25000000000000 0.89718609503769 0.75000000000000 30.974 > 34 35 P 0.50000000000000 0.64718609503769 0.00000000000000 30.974 > 35 36 P 0.02468137043339 0.82370323679218 0.74815032267952 30.974 > 36 37 P 0.00000000000000 0.85281390496231 0.00000000000000 30.974 > 37 38 P 0.77468137043339 0.92629676320782 0.99815032267952 30.974 > 38 39 P 0.47531862956661 0.82370323679218 0.75184967732048 30.974 > 39 40 P 0.25000000000000 0.60281390496231 0.75000000000000 30.974 > 40 41 P 0.72531862956661 0.57370323679218 0.99815032267952 30.974 > 41 42 P 0.47531862956661 0.67629676320782 0.74815032267952 30.974 > 42 43 P 0.72531862956661 0.92629676320782 0.50184967732048 30.974 > 43 44 P 0.02468137043339 0.67629676320782 0.75184967732048 30.974 > 44 45 P 0.77468137043339 0.07370323679218 0.00184967732048 30.974 > 33 46 P 0.25000000000000 0.39718609503769 0.25000000000000 30.974 > 34 47 P 0.50000000000000 0.14718609503769 0.50000000000000 30.974 > 35 48 P 0.02468137043339 0.32370323679218 0.24815032267952 30.974 > 36 49 P 0.00000000000000 0.35281390496231 0.50000000000000 30.974 > 37 50 P 0.77468137043339 0.42629676320782 0.49815032267952 30.974 > 38 51 P 0.47531862956661 0.32370323679218 0.25184967732048 30.974 > 39 52 P 0.25000000000000 0.10281390496231 0.25000000000000 30.974 > 40 53 P 0.72531862956661 0.07370323679218 0.49815032267952 30.974 > 41 54 P 0.47531862956661 0.17629676320782 0.24815032267952 30.974 > 42 55 P 0.72531862956661 0.42629676320782 0.00184967732048 30.974 > 43 56 P 0.02468137043339 0.17629676320782 0.25184967732048 30.974 > 44 57 P 0.27468137043339 0.57370323679218 0.00184967732048 30.974 > 33 58 P 0.75000000000000 0.89718609503769 0.25000000000000 30.974 > 34 59 P 0.00000000000000 0.64718609503769 0.50000000000000 30.974 > 35 60 P 0.52468137043339 0.82370323679218 0.24815032267952 30.974 > 36 61 P 0.50000000000000 0.85281390496231 0.50000000000000 30.974 > 37 62 P 0.27468137043339 0.92629676320782 0.49815032267952 30.974 > 38 63 P 0.97531862956661 0.82370323679218 0.25184967732048 30.974 > 39 64 P 0.75000000000000 0.60281390496231 0.25000000000000 30.974 > 40 65 P 0.22531862956661 0.57370323679218 0.49815032267952 30.974 > 41 66 P 0.97531862956661 0.67629676320782 0.24815032267952 30.974 > 42 67 P 0.22531862956661 0.92629676320782 0.00184967732048 30.974 > 43 68 P 0.52468137043339 0.67629676320782 0.25184967732048 30.974 > 44 69 P 0.27468137043339 0.07370323679218 0.50184967732048 30.974 > 33 70 P 0.75000000000000 0.39718609503769 0.75000000000000 30.974 > 34 71 P 0.00000000000000 0.14718609503769 0.00000000000000 30.974 > 35 72 P 0.52468137043339 0.32370323679218 0.74815032267952 30.974 > 36 73 P 0.50000000000000 0.35281390496231 0.00000000000000 30.974 > 37 74 P 0.27468137043339 0.42629676320782 0.99815032267952 30.974 > 38 75 P 0.97531862956661 0.32370323679218 0.75184967732048 30.974 > 39 76 P 0.75000000000000 0.10281390496231 0.75000000000000 30.974 > 40 77 P 0.22531862956661 0.07370323679218 0.99815032267952 30.974 > 41 78 P 0.97531862956661 0.17629676320782 0.74815032267952 30.974 > 42 79 P 0.22531862956661 0.42629676320782 0.50184967732048 30.974 > 43 80 P 0.52468137043339 0.17629676320782 0.75184967732048 30.974 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4692350 0.0000000 0.0000000 0.0000000 5.5313884 0.0000000 0.0000000 0.0000000 3.9821851 -------------------------- Born effective charges -------------------------- 1 K 1.6197118 0.3641219 0.0000000 0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 2 K 1.6197118 -0.3641219 0.0000000 -0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 3 K 0.5619959 0.3798876 0.0000000 0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 4 K 0.5619959 -0.3798876 0.0000000 -0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 5 K 0.5619959 -0.3798876 0.0000000 -0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 6 K 1.6197118 -0.3641219 0.0000000 -0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 7 K 1.6197118 0.3641219 0.0000000 0.3665088 1.1959018 0.0000000 0.0000000 0.0000000 1.1922766 8 K 0.5619959 0.3798876 0.0000000 0.3896889 0.9770860 0.0000000 0.0000000 0.0000000 1.3865999 9 P -1.1114621 0.6560425 0.1564300 0.7065074 -0.2895272 0.0244498 0.0320674 -0.0056430 -0.8800606 10 P 0.0412164 0.0000000 0.2033661 -0.0000000 -1.5939334 0.0000000 0.0275537 0.0000000 -0.8187553 11 P 0.0412164 0.0000000 -0.2033661 -0.0000000 -1.5939334 0.0000000 -0.0275537 0.0000000 -0.8187553 12 P -1.1114621 0.6560425 -0.1564300 0.7065074 -0.2895272 -0.0244498 -0.0320674 0.0056430 -0.8800606 13 P 0.0412164 0.0000000 0.2033661 -0.0000000 -1.5939334 0.0000000 0.0275537 0.0000000 -0.8187553 14 P -1.1114621 -0.6560425 -0.1564300 -0.7065074 -0.2895272 0.0244498 -0.0320674 -0.0056430 -0.8800606 15 P -1.1114621 -0.6560425 -0.1564300 -0.7065074 -0.2895272 0.0244498 -0.0320674 -0.0056430 -0.8800606 16 P 0.0412164 0.0000000 -0.2033661 -0.0000000 -1.5939334 0.0000000 -0.0275537 0.0000000 -0.8187553 17 P -1.1114621 -0.6560425 0.1564300 -0.7065074 -0.2895272 -0.0244498 0.0320674 0.0056430 -0.8800606 18 P -1.1114621 0.6560425 0.1564300 0.7065074 -0.2895272 0.0244498 0.0320674 -0.0056430 -0.8800606 19 P -1.1114621 0.6560425 -0.1564300 0.7065074 -0.2895272 -0.0244498 -0.0320674 0.0056430 -0.8800606 20 P -1.1114621 -0.6560425 0.1564300 -0.7065074 -0.2895272 -0.0244498 0.0320674 0.0056430 -0.8800606 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (zzz) -0.00000003 (zzz) -0.00000003 (zzz) 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: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.928 ( 0.000 0.000 0.000) 0.000 10.363 ( 0.000 0.000 0.000) 0.000 10.420 ( 0.000 0.000 0.000) 0.000 10.723 ( 0.000 0.000 0.000) 0.000 10.734 ( 0.000 0.000 0.000) 0.000 11.319 ( 0.000 0.000 0.000) 0.000 11.407 ( 0.000 0.000 0.000) 0.000 11.436 ( 0.000 0.000 0.000) 0.000 11.451 ( 0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 14.722 ( 0.000 0.000 0.000) 0.000 15.100 ( 0.000 0.000 0.000) 0.000 15.120 ( 0.000 0.000 0.000) 0.000 15.128 ( 0.000 0.000 0.000) 0.000 15.142 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -13.768 9.991 4.985) 17.726 0.451 ( -16.352 7.744 11.162) 21.259 0.739 ( -19.670 21.941 19.995) 35.610 1.569 ( -0.831 -1.980 -0.714) 2.263 1.656 ( -1.915 -2.467 -0.545) 3.170 1.784 ( 1.845 1.910 -0.436) 2.692 1.799 ( 0.812 0.718 0.531) 1.206 1.940 ( -0.886 2.086 -5.963) 6.379 2.030 ( -0.911 3.359 -10.238) 10.814 2.161 ( -0.277 1.479 6.428) 6.601 2.286 ( -2.023 4.641 2.668) 5.722 2.365 ( 3.597 -1.397 -0.283) 3.869 2.459 ( 3.452 -0.810 0.031) 3.546 2.551 ( -3.213 -2.030 1.197) 3.985 2.563 ( 7.265 2.286 -0.767) 7.655 2.721 ( 0.612 -0.919 0.342) 1.155 2.751 ( -1.015 3.309 -0.893) 3.575 2.766 ( -0.919 -0.404 -2.157) 2.379 2.791 ( -1.629 -0.809 0.561) 1.903 2.884 ( -0.945 2.579 -3.163) 4.189 2.929 ( 3.822 -0.958 0.974) 4.059 2.967 ( -0.399 1.689 4.549) 4.869 3.119 ( -8.098 -2.114 -1.915) 8.586 3.206 ( -3.644 -9.142 -0.789) 9.873 3.266 ( -8.915 1.450 2.329) 9.327 3.397 ( -0.546 6.024 -3.415) 6.946 3.456 ( 1.855 -1.368 0.504) 2.359 3.613 ( 0.413 -0.786 2.106) 2.286 3.781 ( -0.652 -6.415 0.338) 6.457 3.884 ( -4.882 -2.173 -3.777) 6.543 3.976 ( 0.016 0.480 -2.729) 2.771 4.217 ( -0.579 0.400 -17.332) 17.346 4.280 ( 0.383 2.155 -7.876) 8.175 4.365 ( 1.427 -1.205 2.358) 3.008 4.487 ( -2.880 6.266 -12.447) 14.230 4.676 ( 3.009 -1.486 0.063) 3.357 4.858 ( 3.718 -2.547 11.646) 12.488 4.931 ( -0.876 -0.876 0.035) 1.239 5.007 ( 3.292 -2.258 3.856) 5.550 5.032 ( 2.997 -0.030 5.543) 6.302 5.048 ( 6.938 -4.200 18.270) 19.989 5.107 ( 0.630 -1.083 3.262) 3.495 5.818 ( 0.813 -0.094 -0.415) 0.918 5.842 ( 0.220 0.393 0.737) 0.864 5.899 ( 0.188 -0.043 -0.400) 0.444 5.941 ( -0.235 -0.520 1.392) 1.504 10.367 ( -0.179 0.328 0.159) 0.406 10.427 ( -0.715 0.239 -0.395) 0.851 10.711 ( 0.806 -0.951 0.020) 1.247 10.719 ( 1.075 -1.000 -0.025) 1.468 11.339 ( 1.314 3.075 -0.043) 3.344 11.438 ( -0.284 -0.178 0.194) 0.388 11.447 ( 0.326 0.373 -0.713) 0.869 11.522 ( -1.243 -1.265 -2.532) 3.092 14.698 ( -0.275 0.395 0.084) 0.489 14.724 ( -0.099 0.249 -0.085) 0.281 15.095 ( 0.290 -0.427 -0.042) 0.518 15.115 ( 0.168 -0.440 -0.207) 0.514 15.129 ( -0.082 -0.046 0.174) 0.198 15.142 ( -0.002 -0.059 0.153) 0.164 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -12.869 7.770 4.479) 15.685 0.871 ( -14.331 8.049 8.476) 18.494 1.354 ( -11.690 14.638 15.805) 24.510 1.549 ( 0.712 -1.091 -0.084) 1.305 1.657 ( -1.552 -2.315 -0.274) 2.801 1.741 ( 1.837 -0.848 -1.046) 2.277 1.810 ( 1.054 1.667 2.999) 3.589 1.892 ( 3.159 0.606 -5.095) 6.026 1.987 ( 1.369 2.654 -8.876) 9.365 2.181 ( 2.299 0.436 2.554) 3.464 2.297 ( 0.223 -0.361 -0.459) 0.625 2.378 ( 0.270 3.292 -3.318) 4.682 2.447 ( 1.345 6.039 -0.127) 6.189 2.491 ( 1.368 5.205 -0.148) 5.384 2.620 ( -5.582 -5.169 0.612) 7.632 2.687 ( 1.571 -1.195 -1.071) 2.246 2.728 ( -0.898 -1.325 0.039) 1.601 2.818 ( -2.152 -1.241 -4.255) 4.927 2.842 ( -1.812 2.993 0.458) 3.529 2.872 ( 0.627 -3.936 2.413) 4.659 2.914 ( -3.313 3.473 0.865) 4.877 3.045 ( -0.818 0.523 4.859) 4.955 3.121 ( -1.668 -4.918 -0.629) 5.231 3.231 ( -3.685 -2.534 -1.398) 4.685 3.389 ( 1.959 -0.302 -0.821) 2.146 3.436 ( -2.903 3.529 -2.003) 4.989 3.470 ( -5.111 1.211 1.109) 5.368 3.619 ( -0.332 -1.461 1.330) 2.003 3.749 ( 0.766 -1.983 1.171) 2.427 3.891 ( -2.479 -1.997 -5.309) 6.190 3.981 ( -1.067 3.723 -1.905) 4.316 4.080 ( 2.644 -3.010 -5.419) 6.739 4.213 ( 1.887 0.316 -7.080) 7.334 4.327 ( 2.903 -3.342 2.762) 5.218 4.526 ( -2.188 5.590 -5.287) 7.999 4.613 ( 2.056 -0.722 -0.453) 2.226 4.833 ( 5.197 -4.002 10.201) 12.127 4.900 ( 3.383 -3.647 3.453) 6.055 4.950 ( 3.046 -0.749 0.676) 3.208 5.020 ( 1.698 -1.066 5.331) 5.696 5.053 ( -0.065 1.678 0.388) 1.723 5.111 ( -0.376 -0.825 0.357) 0.975 5.792 ( 1.315 -0.683 -0.044) 1.482 5.808 ( 2.521 -1.390 0.259) 2.890 5.928 ( -1.781 1.916 -0.278) 2.630 5.957 ( -1.281 0.001 -0.079) 1.283 10.378 ( -0.319 0.525 0.251) 0.664 10.440 ( -0.839 0.224 -0.654) 1.087 10.682 ( 1.128 -1.319 -0.062) 1.737 10.685 ( 1.322 -1.236 0.098) 1.813 11.349 ( 0.337 1.631 0.199) 1.677 11.438 ( 0.463 0.466 -0.735) 0.986 11.444 ( -0.310 -0.251 0.186) 0.440 11.509 ( -0.005 -0.946 -0.714) 1.185 14.710 ( -0.382 0.548 0.125) 0.680 14.728 ( -0.112 0.306 -0.123) 0.349 15.082 ( 0.458 -0.679 -0.060) 0.821 15.105 ( 0.198 -0.518 -0.138) 0.571 15.131 ( -0.103 -0.070 0.136) 0.185 15.143 ( -0.068 0.010 0.145) 0.161 ======================= Grid point 3 (4/64) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -7.823 3.513 2.897) 9.051 1.198 ( -8.776 6.369 2.539) 11.137 1.430 ( 4.345 -3.865 -0.758) 5.864 1.586 ( 1.259 1.556 1.083) 2.276 1.670 ( -0.987 -0.703 0.266) 1.241 1.723 ( 3.690 -1.494 -0.744) 4.050 1.855 ( -2.324 -2.671 4.366) 5.621 1.865 ( 0.422 5.434 7.993) 9.675 1.918 ( 1.695 1.953 -7.074) 7.532 2.200 ( -1.005 3.863 1.122) 4.146 2.289 ( -0.652 -1.499 -5.013) 5.273 2.320 ( 1.713 -0.700 -1.936) 2.678 2.470 ( 1.416 1.347 -1.995) 2.793 2.545 ( -0.592 6.037 1.427) 6.232 2.664 ( -4.126 -2.500 -1.509) 5.054 2.680 ( -1.635 0.075 -0.534) 1.722 2.713 ( 1.122 -0.659 -2.230) 2.582 2.821 ( -0.757 0.218 1.959) 2.111 2.854 ( -0.526 -2.776 1.740) 3.318 2.926 ( -2.151 2.062 1.336) 3.266 3.000 ( -0.951 -0.583 0.692) 1.313 3.080 ( -1.979 1.391 3.043) 3.888 3.120 ( -1.126 -0.819 -0.193) 1.405 3.198 ( 2.176 -2.561 -2.503) 4.191 3.352 ( 1.321 -0.224 -0.970) 1.654 3.459 ( 0.077 -0.253 0.368) 0.453 3.567 ( -2.816 1.299 -0.304) 3.116 3.623 ( -0.869 1.193 -0.326) 1.512 3.683 ( 2.631 -3.610 -1.075) 4.595 3.894 ( -1.623 -0.532 -0.724) 1.855 4.019 ( 1.374 1.405 -0.405) 2.006 4.049 ( -3.066 1.069 0.337) 3.264 4.145 ( 0.724 0.911 -4.099) 4.261 4.248 ( 2.922 -3.657 0.862) 4.760 4.561 ( 0.885 2.561 1.270) 2.993 4.595 ( -1.106 -0.441 -2.538) 2.804 4.792 ( 1.327 -0.622 2.830) 3.187 4.828 ( 3.122 -3.015 2.227) 4.878 4.907 ( 1.301 -0.201 -0.209) 1.333 5.027 ( 0.050 -0.192 1.136) 1.153 5.076 ( -0.046 1.504 0.401) 1.557 5.107 ( -0.190 -1.004 -0.164) 1.035 5.762 ( 1.266 -0.629 0.082) 1.417 5.768 ( 0.589 -0.498 -0.000) 0.772 5.966 ( -0.787 0.996 -0.137) 1.277 5.976 ( -0.744 0.038 -0.142) 0.758 10.389 ( -0.187 0.295 0.159) 0.384 10.447 ( -0.336 0.049 -0.382) 0.511 10.654 ( 0.585 -0.613 -0.039) 0.848 10.660 ( 0.537 -0.559 0.079) 0.779 11.360 ( 0.018 0.592 0.166) 0.615 11.431 ( 0.236 0.225 -0.379) 0.500 11.447 ( -0.119 -0.133 0.154) 0.236 11.497 ( 0.123 -0.405 -0.189) 0.463 14.721 ( -0.211 0.293 0.084) 0.371 14.730 ( -0.021 0.109 -0.082) 0.138 15.069 ( 0.227 -0.339 -0.036) 0.410 15.098 ( 0.090 -0.230 -0.029) 0.249 15.133 ( -0.048 -0.028 0.042) 0.070 15.145 ( -0.043 0.018 0.058) 0.074 ======================= Grid point 8 (5/64) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -0.000 0.000 21.021) 21.021 0.360 ( -0.000 0.000 23.289) 23.289 0.677 ( -0.000 0.000 43.812) 43.812 1.559 ( 0.000 -0.000 -2.314) 2.314 1.630 ( -0.000 0.000 0.368) 0.368 1.787 ( -0.000 0.000 0.121) 0.121 1.804 ( 0.000 -0.000 -0.116) 0.116 1.850 ( 0.000 -0.000 -9.268) 9.268 1.905 ( 0.000 -0.000 -13.102) 13.102 2.189 ( -0.000 0.000 5.594) 5.594 2.252 ( -0.000 0.000 3.137) 3.137 2.443 ( -0.000 0.000 0.100) 0.100 2.477 ( -0.000 0.000 0.827) 0.827 2.531 ( -0.000 0.000 3.584) 3.584 2.642 ( 0.000 -0.000 -1.250) 1.250 2.700 ( 0.000 -0.000 -2.465) 2.465 2.729 ( -0.000 0.000 0.449) 0.449 2.736 ( 0.000 -0.000 -4.347) 4.347 2.797 ( 0.000 -0.000 -1.097) 1.097 2.845 ( -0.000 0.000 1.553) 1.553 2.973 ( -0.000 0.000 2.995) 2.995 3.047 ( 0.000 -0.000 -0.064) 0.064 3.066 ( -0.000 0.000 1.950) 1.950 3.138 ( -0.000 0.000 0.336) 0.336 3.156 ( -0.000 0.000 1.453) 1.453 3.279 ( 0.000 -0.000 -10.929) 10.929 3.485 ( -0.000 0.000 0.619) 0.619 3.633 ( -0.000 0.000 1.731) 1.731 3.684 ( -0.000 0.000 1.096) 1.096 3.840 ( -0.000 0.000 1.394) 1.394 3.903 ( 0.000 -0.000 -1.737) 1.737 3.949 ( 0.000 -0.000 -4.085) 4.085 4.245 ( 0.000 -0.000 -3.438) 3.438 4.327 ( 0.000 -0.000 -14.364) 14.364 4.416 ( -0.000 0.000 5.064) 5.064 4.711 ( 0.000 -0.000 -0.610) 0.610 4.912 ( 0.000 -0.000 -0.556) 0.556 5.000 ( -0.000 0.000 8.821) 8.821 5.006 ( 0.000 -0.000 -2.604) 2.604 5.074 ( -0.000 0.000 9.031) 9.031 5.104 ( -0.000 0.000 0.904) 0.904 5.700 ( 0.000 -0.000 -0.657) 0.657 5.814 ( 0.000 -0.000 -0.587) 0.587 5.851 ( -0.000 0.000 1.778) 1.778 5.903 ( 0.000 -0.000 -1.066) 1.066 6.139 ( 0.000 -0.000 -2.890) 2.890 10.366 ( -0.000 0.000 0.340) 0.340 10.417 ( 0.000 -0.000 -0.387) 0.387 10.723 ( -0.000 0.000 0.063) 0.063 10.734 ( 0.000 -0.000 -0.088) 0.088 11.321 ( -0.000 0.000 0.350) 0.350 11.400 ( 0.000 -0.000 -0.860) 0.860 11.439 ( -0.000 0.000 0.387) 0.387 11.454 ( -0.000 0.000 0.273) 0.273 14.695 ( -0.000 0.000 0.178) 0.178 14.720 ( 0.000 -0.000 -0.182) 0.182 15.099 ( 0.000 -0.000 -0.077) 0.077 15.116 ( 0.000 -0.000 -0.407) 0.407 15.131 ( -0.000 0.000 0.374) 0.374 15.144 ( -0.000 0.000 0.275) 0.275 ======================= Grid point 9 (6/64) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -5.189 7.552 16.761) 19.102 0.682 ( -11.095 5.224 17.619) 21.466 1.183 ( -11.064 11.501 33.649) 37.242 1.540 ( -1.266 -1.066 -3.656) 4.013 1.648 ( -1.833 -1.870 -0.204) 2.627 1.767 ( 1.230 -0.370 -3.259) 3.503 1.806 ( -0.359 2.293 -1.146) 2.588 1.818 ( -0.818 3.348 -5.592) 6.569 1.849 ( -2.154 3.996 -12.531) 13.328 2.235 ( 0.253 0.053 3.307) 3.317 2.329 ( -1.811 5.993 2.189) 6.633 2.357 ( 4.995 -2.863 -0.713) 5.802 2.465 ( 3.612 -1.773 0.984) 4.142 2.531 ( 7.734 3.168 -2.077) 8.612 2.592 ( -3.928 -2.629 2.439) 5.319 2.710 ( -0.320 -0.726 -3.428) 3.519 2.731 ( -0.864 0.455 -0.498) 1.096 2.738 ( -1.808 0.846 -0.175) 2.003 2.793 ( -1.285 1.387 -0.372) 1.927 2.850 ( 0.085 -1.011 -1.814) 2.078 2.955 ( 2.063 -2.292 2.257) 3.822 3.021 ( -1.726 1.546 1.352) 2.682 3.111 ( -4.268 -1.365 1.237) 4.649 3.181 ( -2.353 -3.086 -5.087) 6.398 3.247 ( -8.514 4.108 -3.726) 10.161 3.344 ( -5.215 3.445 -1.778) 6.498 3.471 ( 1.411 -0.976 1.502) 2.281 3.654 ( 0.177 -1.745 1.621) 2.388 3.768 ( -5.662 -2.003 -7.818) 9.859 3.790 ( -1.981 -5.195 0.444) 5.577 3.923 ( 0.111 2.720 -2.807) 3.910 4.017 ( -1.916 6.798 -5.407) 8.894 4.183 ( 1.597 0.379 -7.766) 7.937 4.313 ( -5.513 4.972 -7.591) 10.617 4.439 ( 1.490 -0.880 5.023) 5.313 4.669 ( 2.496 -1.787 -0.952) 3.214 4.916 ( -0.498 0.282 -0.882) 1.052 4.980 ( 0.932 -0.937 -1.829) 2.256 5.034 ( 0.418 0.655 3.372) 3.460 5.107 ( 5.172 -2.873 11.920) 13.308 5.110 ( 0.110 -0.377 1.144) 1.209 5.395 ( 19.132 -12.797 12.643) 26.261 5.812 ( 0.280 -0.071 -0.180) 0.340 5.857 ( 1.071 -0.522 1.090) 1.614 5.889 ( -0.326 0.575 -0.735) 0.989 5.966 ( 2.930 -1.884 1.142) 3.666 10.372 ( -0.150 0.302 0.452) 0.564 10.418 ( -0.539 0.222 -0.735) 0.938 10.711 ( 0.825 -0.979 0.064) 1.282 10.718 ( 1.014 -0.982 -0.071) 1.413 11.340 ( 0.502 2.190 0.194) 2.255 11.423 ( -0.732 0.566 -2.202) 2.388 11.444 ( -0.208 -0.194 0.497) 0.573 11.487 ( -2.321 0.003 -1.296) 2.658 14.701 ( -0.255 0.386 0.236) 0.520 14.721 ( -0.115 0.269 -0.238) 0.377 15.094 ( 0.286 -0.419 -0.039) 0.509 15.110 ( 0.123 -0.284 -0.402) 0.507 15.134 ( -0.012 -0.150 0.402) 0.429 15.145 ( 0.009 -0.153 0.220) 0.268 ======================= Grid point 10 (7/64) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -6.745 7.844 11.266) 15.295 1.033 ( -9.578 5.034 11.376) 15.700 1.482 ( -1.181 -2.302 -0.919) 2.746 1.598 ( 0.944 3.057 1.928) 3.736 1.690 ( -0.737 -0.308 2.718) 2.833 1.732 ( -1.209 1.560 -0.367) 2.008 1.806 ( -0.600 2.855 -6.772) 7.374 1.856 ( -0.548 3.394 2.350) 4.164 1.901 ( -6.331 4.337 6.166) 9.844 2.170 ( 6.305 -0.991 -4.140) 7.608 2.264 ( 0.236 -0.827 -1.310) 1.567 2.370 ( 5.296 1.622 0.705) 5.584 2.448 ( -0.305 6.712 0.447) 6.734 2.494 ( 1.054 3.724 0.414) 3.892 2.610 ( -4.320 -6.926 -2.002) 8.404 2.660 ( 1.317 1.102 -1.937) 2.589 2.709 ( 0.564 -0.521 -2.422) 2.541 2.771 ( -3.229 -1.172 -2.390) 4.184 2.854 ( -3.526 2.489 1.158) 4.469 2.905 ( -3.683 -0.575 0.731) 3.799 2.963 ( -2.027 0.455 5.323) 5.713 3.081 ( -2.531 0.269 0.262) 2.558 3.124 ( 1.536 -1.244 -0.580) 2.060 3.195 ( -2.892 -1.549 -2.535) 4.146 3.348 ( -1.537 3.486 -2.582) 4.602 3.435 ( -2.699 1.128 1.107) 3.128 3.477 ( -1.808 1.163 -0.515) 2.210 3.613 ( 1.175 -1.201 -2.227) 2.790 3.725 ( 0.114 -2.873 -5.240) 5.977 3.838 ( -3.536 0.423 0.350) 3.578 3.962 ( -0.374 6.770 -0.639) 6.810 4.018 ( -2.965 -4.164 -2.103) 5.528 4.118 ( 0.117 -0.209 -4.439) 4.446 4.364 ( 1.922 -3.157 1.820) 4.120 4.467 ( -3.419 4.774 -2.506) 6.384 4.603 ( 1.882 -1.433 -0.868) 2.520 4.903 ( 2.309 -1.005 -0.228) 2.529 4.922 ( 2.725 -2.058 0.336) 3.432 5.026 ( 7.800 -4.430 7.964) 11.996 5.062 ( 0.047 1.481 1.138) 1.868 5.107 ( 1.007 -1.077 0.743) 1.651 5.131 ( 7.794 -5.712 5.104) 10.928 5.792 ( 1.278 -0.684 0.044) 1.450 5.812 ( 2.699 -1.446 0.223) 3.071 5.925 ( -1.864 1.724 -0.101) 2.541 5.953 ( -1.018 0.136 -0.442) 1.118 10.383 ( -0.287 0.372 0.428) 0.636 10.427 ( -0.828 0.519 -0.856) 1.299 10.681 ( 1.192 -1.397 -0.049) 1.837 10.687 ( 1.209 -1.182 0.095) 1.694 11.354 ( -0.042 0.939 0.430) 1.033 11.421 ( -0.077 0.796 -1.261) 1.493 11.449 ( -0.328 -0.594 0.433) 0.805 11.498 ( -0.424 -0.475 -0.640) 0.903 14.713 ( -0.334 0.520 0.225) 0.658 14.725 ( -0.151 0.357 -0.222) 0.446 15.081 ( 0.454 -0.701 -0.058) 0.837 15.103 ( 0.137 -0.282 -0.178) 0.361 15.134 ( 0.002 -0.212 0.214) 0.301 15.146 ( -0.071 -0.113 0.130) 0.186 ======================= Grid point 11 (8/64) ======================= q-point: ( 0.57 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -0.700 4.884 5.717) 7.551 1.230 ( -3.629 4.061 0.541) 5.473 1.464 ( 1.946 -4.501 5.500) 7.368 1.581 ( -0.037 -1.405 -0.948) 1.696 1.666 ( -0.517 -0.465 -0.666) 0.963 1.709 ( 2.188 -2.069 -0.579) 3.066 1.801 ( -2.750 0.806 -7.205) 7.754 1.871 ( 6.398 -2.205 -7.243) 9.913 1.931 ( -1.840 1.571 3.844) 4.542 2.227 ( 0.822 -0.357 -0.625) 1.092 2.272 ( -4.565 4.086 6.624) 9.023 2.318 ( 2.788 2.646 0.305) 3.855 2.475 ( -1.928 -1.119 2.647) 3.461 2.576 ( -0.132 4.673 2.542) 5.321 2.630 ( -4.131 -1.965 -2.560) 5.242 2.669 ( -1.388 2.400 -1.221) 3.030 2.697 ( 0.010 2.120 0.368) 2.152 2.800 ( -1.933 0.022 -3.391) 3.903 2.897 ( 3.150 -0.126 2.164) 3.824 2.948 ( -1.955 -1.456 1.223) 2.727 3.019 ( 1.015 -1.456 1.957) 2.642 3.098 ( -0.423 0.942 -0.683) 1.238 3.120 ( -1.243 -0.648 -0.548) 1.505 3.163 ( 0.645 0.201 -1.385) 1.541 3.356 ( 0.966 0.298 1.275) 1.627 3.451 ( 0.638 -0.771 -1.237) 1.591 3.526 ( -3.269 3.832 -3.756) 6.284 3.614 ( -1.371 3.135 -0.941) 3.549 3.657 ( 1.194 -2.144 -1.677) 2.972 3.886 ( 0.004 3.156 -0.569) 3.207 3.992 ( -0.805 0.878 -1.945) 2.281 4.071 ( -4.246 -3.356 2.091) 5.802 4.130 ( -2.904 1.438 0.825) 3.344 4.274 ( 3.332 -5.479 2.683) 6.951 4.542 ( -2.592 0.960 -3.960) 4.829 4.572 ( -0.040 0.737 0.171) 0.758 4.818 ( 3.532 -0.937 0.952) 3.776 4.863 ( 3.938 -4.935 1.525) 6.495 4.913 ( 3.418 0.170 1.026) 3.572 5.044 ( 1.823 -1.154 0.954) 2.359 5.081 ( -0.075 0.146 0.181) 0.244 5.104 ( 0.181 0.214 -0.169) 0.327 5.763 ( 1.258 -0.907 0.055) 1.552 5.768 ( 0.773 -0.171 0.009) 0.792 5.965 ( -1.137 0.642 -0.039) 1.306 5.974 ( -0.750 0.544 -0.166) 0.941 10.391 ( -0.114 -0.070 0.127) 0.184 10.442 ( -0.572 0.722 -0.299) 0.968 10.653 ( 0.494 -0.689 -0.070) 0.850 10.662 ( 0.639 -0.556 0.104) 0.853 11.362 ( -0.103 -0.153 0.173) 0.253 11.425 ( -0.316 0.494 -0.342) 0.679 11.449 ( -0.075 -0.539 0.124) 0.559 11.494 ( -0.084 -0.175 -0.132) 0.235 14.722 ( -0.104 0.206 0.100) 0.251 14.729 ( -0.111 0.220 -0.098) 0.265 15.069 ( 0.188 -0.316 -0.026) 0.369 15.098 ( 0.088 -0.112 -0.028) 0.145 15.134 ( 0.023 -0.065 0.039) 0.080 15.146 ( -0.043 -0.138 0.043) 0.150 ======================= Grid point 12 (9/64) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 12.387 -0.794 -0.663) 12.430 1.188 ( 12.613 -10.530 1.114) 16.469 1.458 ( -3.629 3.039 2.132) 5.191 1.523 ( 0.882 -6.794 -6.075) 9.156 1.668 ( 1.618 1.298 0.343) 2.102 1.711 ( -2.070 1.235 -1.449) 2.812 1.761 ( -1.954 -2.380 -3.163) 4.414 1.824 ( -3.351 1.387 -0.290) 3.638 2.019 ( -4.138 -1.862 4.913) 6.687 2.167 ( 1.511 -2.037 -2.572) 3.612 2.300 ( 2.586 2.973 -0.408) 3.961 2.389 ( -4.554 -2.150 2.220) 5.503 2.531 ( 0.943 -6.508 -0.424) 6.589 2.550 ( -0.237 -1.917 6.782) 7.051 2.675 ( -0.079 -0.792 0.236) 0.830 2.688 ( 4.841 1.393 0.161) 5.039 2.747 ( -3.255 4.737 -1.261) 5.884 2.756 ( 2.212 0.469 -1.344) 2.630 2.851 ( 2.590 4.905 0.104) 5.548 2.912 ( 1.886 -3.780 -0.424) 4.245 2.996 ( 2.685 -1.287 0.372) 3.001 3.026 ( 3.128 -0.698 -3.247) 4.562 3.126 ( 0.919 2.168 0.318) 2.376 3.224 ( -1.868 2.863 0.840) 3.520 3.379 ( -0.192 -0.804 1.969) 2.135 3.442 ( -1.857 1.333 -1.470) 2.718 3.552 ( 3.177 2.249 -1.061) 4.035 3.619 ( 0.799 0.234 -0.585) 1.017 3.685 ( -3.312 2.630 -0.352) 4.244 3.910 ( 0.626 3.870 0.963) 4.037 4.014 ( -2.885 0.249 -0.332) 2.915 4.056 ( 0.883 -5.480 0.670) 5.591 4.218 ( -2.473 2.340 2.366) 4.146 4.249 ( -1.876 -1.256 1.825) 2.903 4.536 ( -2.831 -2.215 -1.590) 3.931 4.616 ( -1.492 2.668 0.351) 3.077 4.747 ( 3.151 -4.235 -1.930) 5.620 4.807 ( -0.632 2.015 -0.685) 2.220 4.913 ( -1.019 1.204 0.370) 1.620 5.014 ( 1.312 -0.608 -0.504) 1.531 5.071 ( 0.027 -1.550 -0.174) 1.560 5.108 ( 0.438 1.184 0.011) 1.262 5.761 ( -1.271 0.463 -0.039) 1.353 5.768 ( -0.448 0.704 0.002) 0.835 5.968 ( 0.553 -1.093 0.083) 1.228 5.978 ( 0.711 0.174 0.049) 0.734 10.387 ( 0.230 -0.508 -0.071) 0.562 10.452 ( 0.150 0.423 0.174) 0.481 10.654 ( -0.735 0.548 -0.020) 0.917 10.660 ( -0.378 0.562 0.004) 0.677 11.358 ( -0.150 -1.144 -0.060) 1.155 11.435 ( -0.624 -0.106 0.148) 0.650 11.445 ( 0.137 -0.087 -0.062) 0.174 11.499 ( -0.316 0.546 0.095) 0.638 14.720 ( 0.269 -0.333 -0.031) 0.429 14.731 ( -0.023 -0.048 0.030) 0.061 15.070 ( -0.260 0.361 0.017) 0.446 15.099 ( -0.088 0.320 0.011) 0.332 15.133 ( 0.102 0.021 -0.016) 0.105 15.145 ( 0.045 -0.165 -0.027) 0.173 ======================= Grid point 13 (10/64) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 16.630 -2.717 0.000) 16.851 0.801 ( 15.723 -14.249 0.000) 21.219 1.207 ( 14.975 -19.481 0.000) 24.571 1.554 ( -0.553 3.006 0.000) 3.057 1.662 ( 1.531 2.339 0.000) 2.796 1.765 ( -1.424 2.479 0.000) 2.859 1.769 ( -2.953 -2.501 -0.000) 3.870 1.937 ( -6.163 -0.269 -0.000) 6.169 2.103 ( -4.306 -1.790 -0.000) 4.663 2.115 ( 0.526 -1.752 -0.000) 1.829 2.289 ( -0.446 0.517 -0.000) 0.683 2.422 ( 3.694 -6.722 -0.000) 7.670 2.446 ( -2.176 -3.730 -0.000) 4.318 2.495 ( -0.772 -5.308 -0.000) 5.364 2.608 ( 6.719 4.167 0.000) 7.906 2.692 ( -0.841 1.551 0.000) 1.764 2.727 ( -1.182 1.013 -0.000) 1.557 2.831 ( 1.614 -3.239 -0.000) 3.619 2.850 ( -1.411 4.241 0.000) 4.469 2.875 ( 4.237 -1.018 0.000) 4.357 2.940 ( -1.086 -0.742 -0.000) 1.315 2.963 ( 2.561 0.370 0.000) 2.588 3.132 ( 2.222 6.637 0.000) 6.999 3.239 ( 4.319 1.955 0.000) 4.741 3.391 ( -1.064 0.735 -0.000) 1.293 3.458 ( 7.328 -0.581 0.000) 7.351 3.459 ( -0.331 -2.938 -0.000) 2.957 3.601 ( 1.148 0.593 0.000) 1.292 3.737 ( -0.702 2.287 0.000) 2.393 3.933 ( 0.669 -0.031 0.000) 0.670 4.002 ( 0.706 -2.523 -0.000) 2.620 4.141 ( -6.736 6.931 -0.000) 9.665 4.286 ( -2.355 -0.782 -0.000) 2.482 4.294 ( -2.319 2.824 -0.000) 3.654 4.593 ( -4.517 0.473 -0.000) 4.542 4.633 ( 2.241 -5.301 -0.000) 5.755 4.703 ( -3.958 3.640 -0.000) 5.378 4.840 ( -1.317 1.715 -0.000) 2.163 4.962 ( -2.550 1.267 -0.000) 2.847 4.977 ( 1.852 -0.580 0.000) 1.941 5.053 ( 0.196 -1.495 -0.000) 1.508 5.107 ( 0.605 0.540 0.000) 0.811 5.793 ( -1.335 0.738 -0.000) 1.525 5.806 ( -2.444 1.283 -0.000) 2.761 5.931 ( 1.744 -1.878 0.000) 2.563 5.957 ( 1.470 -0.075 0.000) 1.472 10.376 ( 0.331 -0.563 -0.000) 0.653 10.445 ( 0.821 -0.108 0.000) 0.828 10.682 ( -1.027 1.258 -0.000) 1.624 10.684 ( -1.446 1.285 -0.000) 1.935 11.348 ( -0.523 -1.910 -0.000) 1.981 11.440 ( 0.090 0.045 0.000) 0.100 11.446 ( -0.436 -0.272 -0.000) 0.514 11.515 ( -0.398 1.228 0.000) 1.291 14.709 ( 0.400 -0.557 0.000) 0.686 14.729 ( 0.099 -0.287 -0.000) 0.304 15.082 ( -0.464 0.676 -0.000) 0.820 15.107 ( -0.227 0.628 0.000) 0.668 15.130 ( 0.150 0.025 0.000) 0.152 15.142 ( 0.070 -0.095 0.000) 0.118 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.000 0.000 20.167) 20.167 0.709 ( -0.000 0.000 22.031) 22.031 1.336 ( -0.000 0.000 42.054) 42.054 1.475 ( 0.000 -0.000 -9.564) 9.564 1.629 ( 0.000 -0.000 -2.879) 2.879 1.686 ( 0.000 -0.000 -12.869) 12.869 1.722 ( 0.000 -0.000 -5.872) 5.872 1.789 ( -0.000 0.000 0.217) 0.217 1.801 ( 0.000 -0.000 -0.209) 0.209 2.252 ( -0.000 0.000 2.923) 2.923 2.286 ( -0.000 0.000 1.225) 1.225 2.458 ( -0.000 0.000 1.791) 1.791 2.494 ( -0.000 0.000 1.271) 1.271 2.586 ( -0.000 0.000 3.177) 3.177 2.610 ( 0.000 -0.000 -3.145) 3.145 2.652 ( 0.000 -0.000 -3.559) 3.559 2.676 ( 0.000 -0.000 -2.921) 2.921 2.738 ( -0.000 0.000 0.619) 0.619 2.776 ( 0.000 -0.000 -1.301) 1.301 2.883 ( -0.000 0.000 3.346) 3.346 2.960 ( 0.000 -0.000 -18.997) 18.997 3.004 ( -0.000 0.000 0.618) 0.618 3.106 ( -0.000 0.000 3.084) 3.084 3.108 ( 0.000 -0.000 -3.339) 3.339 3.140 ( 0.000 -0.000 -0.199) 0.199 3.179 ( -0.000 0.000 1.185) 1.185 3.502 ( -0.000 0.000 1.752) 1.752 3.640 ( 0.000 -0.000 -1.139) 1.139 3.718 ( -0.000 0.000 2.732) 2.732 3.865 ( 0.000 -0.000 -3.134) 3.134 3.872 ( -0.000 0.000 2.824) 2.824 3.905 ( 0.000 -0.000 -0.091) 0.091 4.133 ( 0.000 -0.000 -10.323) 10.323 4.171 ( 0.000 -0.000 -6.018) 6.018 4.505 ( -0.000 0.000 5.973) 5.973 4.693 ( 0.000 -0.000 -1.766) 1.766 4.904 ( 0.000 -0.000 -0.316) 0.316 4.964 ( 0.000 -0.000 -2.768) 2.768 5.055 ( -0.000 0.000 2.091) 2.091 5.112 ( -0.000 0.000 0.015) 0.015 5.296 ( -0.000 0.000 15.146) 15.146 5.681 ( 0.000 -0.000 -2.068) 2.068 5.810 ( -0.000 0.000 0.151) 0.151 5.880 ( 0.000 -0.000 -1.978) 1.978 5.883 ( -0.000 0.000 2.537) 2.537 6.077 ( 0.000 -0.000 -4.913) 4.913 10.373 ( -0.000 0.000 0.626) 0.626 10.409 ( 0.000 -0.000 -0.685) 0.685 10.725 ( -0.000 0.000 0.117) 0.117 10.732 ( 0.000 -0.000 -0.148) 0.148 11.330 ( -0.000 0.000 0.748) 0.748 11.383 ( 0.000 -0.000 -1.262) 1.262 11.446 ( -0.000 0.000 0.539) 0.539 11.458 ( -0.000 0.000 0.162) 0.162 14.699 ( -0.000 0.000 0.322) 0.322 14.716 ( 0.000 -0.000 -0.326) 0.326 15.098 ( -0.000 0.000 0.012) 0.012 15.110 ( 0.000 -0.000 -0.445) 0.445 15.138 ( -0.000 0.000 0.479) 0.479 15.148 ( -0.000 0.000 0.160) 0.160 ======================= Grid point 17 (12/64) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -2.218 4.718 17.592) 18.348 0.956 ( -5.757 4.756 16.832) 18.414 1.421 ( -3.147 -0.082 -9.519) 10.026 1.581 ( -1.274 4.598 -9.159) 10.327 1.635 ( -1.182 -1.123 0.871) 1.848 1.690 ( -0.510 -0.206 -3.839) 3.878 1.770 ( -5.759 4.529 21.607) 22.815 1.793 ( -1.244 1.920 5.137) 5.623 1.819 ( -0.653 3.316 0.670) 3.445 2.268 ( 0.721 -0.711 1.216) 1.582 2.342 ( 2.490 -0.231 -0.715) 2.600 2.353 ( 2.838 2.001 0.506) 3.509 2.479 ( 7.719 2.636 -0.045) 8.157 2.512 ( 1.961 0.051 -0.201) 1.972 2.609 ( -2.012 -5.041 -0.829) 5.491 2.665 ( 0.344 0.704 -1.777) 1.942 2.687 ( 1.185 -1.509 -8.891) 9.096 2.746 ( -0.549 -1.425 -0.297) 1.556 2.762 ( -3.616 3.168 -5.888) 7.601 2.797 ( -2.568 2.842 -1.396) 4.077 2.964 ( -4.260 -1.019 -2.678) 5.134 3.000 ( -3.840 -1.985 0.331) 4.335 3.110 ( 0.959 3.742 0.471) 3.891 3.142 ( -4.276 -1.944 1.764) 5.017 3.240 ( -5.503 2.424 1.133) 6.119 3.307 ( -7.011 4.365 -3.408) 8.934 3.504 ( 1.073 -0.747 2.863) 3.148 3.625 ( 0.223 -0.963 -4.134) 4.250 3.703 ( 0.865 -3.611 -1.611) 4.048 3.805 ( -1.111 -0.581 0.598) 1.389 3.911 ( 1.038 4.922 1.599) 5.278 3.985 ( -3.349 -2.100 -0.056) 3.954 4.074 ( -0.021 1.638 -5.741) 5.970 4.219 ( -6.976 6.466 -4.990) 10.741 4.519 ( 2.032 -2.844 4.935) 6.047 4.645 ( 1.891 -2.065 -2.220) 3.574 4.908 ( 0.161 0.927 -0.002) 0.940 4.945 ( 0.583 0.668 -2.193) 2.365 5.068 ( 0.244 0.308 1.886) 1.926 5.109 ( -0.043 -0.211 -0.552) 0.592 5.304 ( 7.914 -5.385 11.358) 14.854 5.485 ( 13.612 -9.405 0.726) 16.560 5.814 ( 0.214 -0.368 0.406) 0.588 5.857 ( 0.762 -0.201 -1.157) 1.399 5.896 ( 0.177 0.254 1.814) 1.840 5.964 ( 2.984 -1.627 -1.416) 3.682 10.380 ( -0.106 0.221 0.663) 0.707 10.406 ( -0.319 0.250 -0.806) 0.902 10.713 ( 0.878 -1.032 0.090) 1.358 10.717 ( 0.914 -0.938 -0.094) 1.313 11.347 ( -0.138 1.084 0.689) 1.291 11.391 ( -0.990 0.898 -1.783) 2.229 11.452 ( -0.365 -0.509 0.496) 0.799 11.476 ( -1.422 0.281 -0.416) 1.508 14.705 ( -0.222 0.367 0.342) 0.548 14.717 ( -0.144 0.302 -0.343) 0.480 15.094 ( 0.312 -0.474 0.045) 0.569 15.104 ( 0.073 -0.118 -0.329) 0.357 15.140 ( 0.051 -0.265 0.379) 0.466 15.147 ( 0.001 -0.183 0.051) 0.190 ======================= Grid point 18 (13/64) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -2.584 5.524 11.029) 12.603 1.155 ( -1.580 5.299 1.484) 5.725 1.472 ( -6.030 0.452 2.983) 6.743 1.575 ( -1.120 0.714 -5.376) 5.538 1.649 ( -4.249 0.876 -5.384) 6.914 1.672 ( -0.086 -0.265 -2.045) 2.064 1.751 ( 2.059 -1.267 -0.367) 2.445 1.882 ( -1.571 4.213 0.929) 4.591 2.077 ( 11.065 -5.602 0.525) 12.413 2.190 ( -4.399 4.330 14.506) 15.765 2.259 ( 0.471 -0.679 0.806) 1.154 2.367 ( 6.577 4.058 -1.890) 7.956 2.460 ( -1.793 5.093 1.192) 5.529 2.497 ( -0.237 -0.532 -0.796) 0.986 2.554 ( -3.853 3.458 -5.139) 7.294 2.639 ( 0.060 -1.205 -0.777) 1.435 2.660 ( -2.514 1.577 -3.190) 4.357 2.734 ( -0.674 -1.330 -1.478) 2.100 2.875 ( -3.931 2.765 1.432) 5.014 2.902 ( -5.030 2.653 -0.860) 5.752 3.023 ( -5.463 -1.686 0.555) 5.745 3.055 ( -3.152 -1.299 -1.591) 3.762 3.115 ( 1.064 -0.132 1.320) 1.700 3.175 ( 0.043 -1.855 -0.735) 1.996 3.353 ( -1.867 4.393 2.643) 5.457 3.410 ( -2.947 2.914 -4.142) 5.859 3.495 ( 1.940 -1.310 3.097) 3.882 3.565 ( 0.431 0.270 -3.635) 3.670 3.659 ( -0.854 -1.700 -2.178) 2.892 3.844 ( 0.192 4.588 -0.222) 4.597 3.955 ( -0.397 1.926 -0.157) 1.972 4.023 ( -4.911 -1.258 1.785) 5.375 4.072 ( -3.982 -3.136 -2.147) 5.505 4.380 ( -4.342 4.662 0.403) 6.384 4.445 ( 2.649 -4.532 -0.502) 5.273 4.590 ( 0.956 -1.404 -0.632) 1.812 4.902 ( 2.304 0.423 0.314) 2.364 4.914 ( 1.951 -0.013 -0.795) 2.107 5.080 ( 0.257 -0.080 1.060) 1.094 5.101 ( 0.426 -0.068 -0.582) 0.724 5.126 ( 10.407 -7.208 3.889) 13.243 5.185 ( 10.106 -6.681 1.336) 12.188 5.793 ( 1.300 -0.797 0.057) 1.526 5.814 ( 2.785 -1.271 0.056) 3.062 5.926 ( -1.927 0.905 0.175) 2.136 5.945 ( -0.963 0.889 -0.448) 1.385 10.389 ( -0.228 0.036 0.324) 0.398 10.416 ( -0.815 0.943 -0.494) 1.341 10.680 ( 1.225 -1.448 -0.018) 1.897 10.688 ( 1.139 -1.147 0.039) 1.617 11.361 ( -0.277 0.148 0.360) 0.477 11.405 ( -0.526 1.286 -0.712) 1.561 11.455 ( -0.413 -1.041 0.231) 1.143 11.491 ( -0.467 -0.060 -0.263) 0.539 14.717 ( -0.264 0.469 0.273) 0.603 14.721 ( -0.213 0.426 -0.272) 0.549 15.080 ( 0.457 -0.734 -0.020) 0.865 15.101 ( 0.095 -0.109 -0.079) 0.165 15.137 ( 0.091 -0.344 0.108) 0.372 15.147 ( -0.090 -0.161 0.041) 0.189 ======================= Grid point 19 (14/64) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 6.886 4.031 0.000) 7.979 1.223 ( -5.859 5.649 -0.000) 8.139 1.535 ( -1.029 -3.184 -0.000) 3.346 1.589 ( 3.364 -7.933 -0.000) 8.617 1.662 ( -2.361 -1.163 -0.000) 2.632 1.683 ( 0.490 1.344 0.000) 1.431 1.720 ( -2.882 -2.169 -0.000) 3.607 1.797 ( 7.341 0.432 0.000) 7.354 1.966 ( -3.523 1.443 -0.000) 3.807 2.215 ( 2.087 -1.540 0.000) 2.594 2.315 ( 5.061 6.829 0.000) 8.500 2.341 ( -3.992 -1.838 -0.000) 4.395 2.525 ( -4.897 1.109 -0.000) 5.021 2.592 ( -0.501 -5.306 -0.000) 5.330 2.627 ( -4.531 4.155 -0.000) 6.147 2.642 ( -0.614 7.117 0.000) 7.143 2.725 ( -0.113 1.020 0.000) 1.026 2.736 ( -1.811 2.419 -0.000) 3.021 2.913 ( 4.213 1.851 0.000) 4.602 2.957 ( -1.717 -3.788 -0.000) 4.159 3.049 ( 0.073 -1.887 -0.000) 1.888 3.075 ( 2.752 -0.408 0.000) 2.782 3.113 ( -0.511 -0.158 -0.000) 0.535 3.153 ( -2.769 1.793 -0.000) 3.299 3.374 ( -0.472 0.263 -0.000) 0.540 3.435 ( 2.881 -0.858 0.000) 3.006 3.494 ( -3.184 4.751 -0.000) 5.720 3.602 ( -2.523 3.017 -0.000) 3.933 3.644 ( 1.162 -0.498 0.000) 1.264 3.880 ( 1.135 5.452 0.000) 5.569 3.978 ( -2.425 -1.394 -0.000) 2.797 4.093 ( -4.020 -5.756 -0.000) 7.021 4.136 ( -4.257 3.279 -0.000) 5.373 4.307 ( 2.816 -6.327 -0.000) 6.926 4.501 ( -2.720 1.126 -0.000) 2.944 4.572 ( -0.427 0.265 -0.000) 0.502 4.826 ( 4.120 -0.381 0.000) 4.138 4.873 ( 2.980 -4.590 0.000) 5.472 4.925 ( 5.405 -0.907 0.000) 5.481 5.052 ( 2.578 -1.621 0.000) 3.045 5.081 ( -0.147 -1.064 -0.000) 1.074 5.102 ( 0.428 1.297 0.000) 1.366 5.763 ( 1.252 -1.048 0.000) 1.633 5.769 ( 0.859 -0.006 0.000) 0.859 5.964 ( -1.355 0.289 -0.000) 1.385 5.972 ( -0.699 0.966 -0.000) 1.193 10.392 ( -0.070 -0.280 -0.000) 0.289 10.439 ( -0.683 1.065 -0.000) 1.265 10.653 ( 0.484 -0.719 0.000) 0.866 10.662 ( 0.654 -0.556 0.000) 0.859 11.364 ( -0.133 -0.520 -0.000) 0.536 11.422 ( -0.584 0.656 -0.000) 0.878 11.450 ( -0.056 -0.759 -0.000) 0.762 11.493 ( -0.167 -0.047 -0.000) 0.174 14.723 ( -0.008 0.119 0.000) 0.119 14.728 ( -0.200 0.318 -0.000) 0.376 15.069 ( 0.172 -0.306 -0.000) 0.351 15.098 ( 0.086 -0.058 0.000) 0.104 15.134 ( 0.057 -0.090 0.000) 0.106 15.147 ( -0.045 -0.199 -0.000) 0.204 ======================= Grid point 24 (15/64) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -0.000 0.000 17.137) 17.137 1.011 ( -0.000 0.000 14.189) 14.189 1.296 ( 0.000 -0.000 -9.674) 9.674 1.407 ( 0.000 -0.000 -17.130) 17.130 1.655 ( -0.000 0.000 0.695) 0.695 1.671 ( 0.000 -0.000 -1.630) 1.630 1.793 ( -0.000 0.000 0.270) 0.270 1.797 ( 0.000 -0.000 -0.238) 0.238 1.956 ( -0.000 0.000 38.400) 38.400 2.283 ( -0.000 0.000 1.229) 1.229 2.293 ( 0.000 -0.000 -0.125) 0.125 2.459 ( 0.000 -0.000 -17.669) 17.669 2.496 ( -0.000 0.000 3.152) 3.152 2.552 ( 0.000 -0.000 -3.974) 3.974 2.599 ( 0.000 -0.000 -3.043) 3.043 2.604 ( 0.000 -0.000 -12.748) 12.748 2.623 ( -0.000 0.000 1.786) 1.786 2.646 ( 0.000 -0.000 -1.401) 1.401 2.748 ( -0.000 0.000 0.658) 0.658 2.759 ( 0.000 -0.000 -0.903) 0.903 2.941 ( -0.000 0.000 3.821) 3.821 2.990 ( 0.000 -0.000 -2.308) 2.308 3.110 ( -0.000 0.000 1.306) 1.306 3.130 ( 0.000 -0.000 -1.071) 1.071 3.153 ( -0.000 0.000 2.783) 2.783 3.183 ( 0.000 -0.000 -0.886) 0.886 3.541 ( -0.000 0.000 3.316) 3.316 3.599 ( 0.000 -0.000 -3.848) 3.848 3.759 ( -0.000 0.000 2.953) 2.953 3.811 ( 0.000 -0.000 -3.694) 3.694 3.927 ( -0.000 0.000 4.322) 4.322 3.959 ( -0.000 0.000 6.215) 6.215 4.007 ( 0.000 -0.000 -6.411) 6.411 4.067 ( 0.000 -0.000 -7.284) 7.284 4.590 ( -0.000 0.000 4.985) 4.985 4.654 ( 0.000 -0.000 -3.374) 3.374 4.906 ( -0.000 0.000 0.725) 0.725 4.927 ( 0.000 -0.000 -1.941) 1.941 5.084 ( -0.000 0.000 1.650) 1.650 5.104 ( 0.000 -0.000 -0.962) 0.962 5.499 ( -0.000 0.000 11.014) 11.014 5.626 ( 0.000 -0.000 -5.588) 5.588 5.820 ( -0.000 0.000 1.176) 1.176 5.846 ( 0.000 -0.000 -2.156) 2.156 5.930 ( -0.000 0.000 3.703) 3.703 5.998 ( 0.000 -0.000 -5.045) 5.045 10.385 ( -0.000 0.000 0.804) 0.804 10.397 ( 0.000 -0.000 -0.830) 0.830 10.727 ( -0.000 0.000 0.155) 0.155 10.729 ( 0.000 -0.000 -0.169) 0.169 11.344 ( -0.000 0.000 1.116) 1.116 11.363 ( 0.000 -0.000 -1.320) 1.320 11.454 ( -0.000 0.000 0.415) 0.415 11.458 ( 0.000 -0.000 -0.127) 0.127 14.704 ( -0.000 0.000 0.403) 0.403 14.711 ( 0.000 -0.000 -0.405) 0.405 15.100 ( -0.000 0.000 0.174) 0.174 15.103 ( 0.000 -0.000 -0.335) 0.335 15.145 ( -0.000 0.000 0.355) 0.355 15.148 ( 0.000 -0.000 -0.103) 0.103 ======================= Grid point 25 (16/64) ======================= q-point: ( 0.57 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.279 2.151 0.000) 2.169 1.078 ( -1.061 5.053 0.000) 5.163 1.359 ( -5.779 2.600 -0.000) 6.337 1.385 ( -6.472 4.793 -0.000) 8.053 1.643 ( 0.432 -2.366 -0.000) 2.405 1.663 ( -0.454 -0.527 -0.000) 0.696 1.787 ( 1.331 0.304 0.000) 1.366 1.822 ( -0.680 3.951 0.000) 4.009 2.215 ( -0.586 -2.863 -0.000) 2.922 2.252 ( -1.809 -2.126 -0.000) 2.792 2.304 ( -0.034 4.825 0.000) 4.825 2.357 ( 2.913 2.337 0.000) 3.735 2.388 ( 2.989 1.681 0.000) 3.429 2.480 ( 7.011 5.624 0.000) 8.988 2.575 ( 3.848 -3.870 0.000) 5.457 2.584 ( -3.259 -2.585 -0.000) 4.159 2.657 ( -0.555 -0.340 -0.000) 0.651 2.724 ( -3.670 5.101 -0.000) 6.284 2.753 ( -3.336 -1.114 -0.000) 3.517 2.792 ( -3.136 2.346 -0.000) 3.917 2.950 ( -3.830 -3.570 -0.000) 5.236 3.005 ( -3.364 0.046 -0.000) 3.364 3.124 ( -1.514 -1.973 -0.000) 2.487 3.164 ( -2.545 -0.519 -0.000) 2.597 3.258 ( -4.401 5.716 -0.000) 7.214 3.262 ( -6.071 4.607 -0.000) 7.621 3.556 ( 0.793 -0.905 0.000) 1.203 3.561 ( 0.873 -0.294 0.000) 0.921 3.693 ( 2.940 -4.961 -0.000) 5.767 3.803 ( -0.053 3.530 0.000) 3.530 3.953 ( 1.518 1.592 0.000) 2.199 3.971 ( -1.182 1.193 -0.000) 1.679 4.029 ( -4.316 -4.705 -0.000) 6.385 4.174 ( -7.925 9.157 -0.000) 12.111 4.572 ( 3.079 -4.836 0.000) 5.734 4.613 ( 0.759 -0.947 0.000) 1.214 4.917 ( 0.520 1.111 0.000) 1.227 4.918 ( 0.494 1.297 0.000) 1.388 5.092 ( 0.165 -0.279 -0.000) 0.324 5.096 ( 0.067 0.243 0.000) 0.252 5.430 ( 10.544 -7.986 0.000) 13.227 5.451 ( 10.017 -6.411 0.000) 11.893 5.820 ( 0.584 -1.040 -0.000) 1.192 5.843 ( -0.169 0.943 0.000) 0.958 5.926 ( 1.896 -1.374 0.000) 2.342 5.936 ( 1.189 -0.056 0.000) 1.191 10.389 ( 0.012 -0.083 -0.000) 0.084 10.396 ( -0.339 0.543 -0.000) 0.640 10.714 ( 0.952 -1.107 0.000) 1.460 10.716 ( 0.820 -0.864 0.000) 1.191 11.357 ( -0.308 0.057 -0.000) 0.314 11.373 ( -0.926 1.580 0.000) 1.831 11.457 ( -0.512 -0.860 -0.000) 1.001 11.473 ( -1.053 0.576 -0.000) 1.200 14.711 ( -0.182 0.337 0.000) 0.383 14.711 ( -0.182 0.337 0.000) 0.383 15.095 ( 0.367 -0.588 0.000) 0.693 15.101 ( 0.014 0.031 0.000) 0.034 15.144 ( 0.125 -0.394 -0.000) 0.413 15.147 ( -0.056 -0.105 -0.000) 0.119 ======================= Grid point 52 (17/64) ======================= q-point: ( 0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 0.000 20.937 0.000) 20.937 0.465 ( 0.000 23.662 0.000) 23.662 0.749 ( 0.000 37.282 0.000) 37.282 1.537 ( -0.000 -2.976 -0.000) 2.976 1.606 ( -0.000 -1.459 -0.000) 1.459 1.804 ( -0.000 -0.813 -0.000) 0.813 1.846 ( 0.000 5.369 0.000) 5.369 1.990 ( 0.000 4.606 0.000) 4.606 2.145 ( 0.000 7.039 0.000) 7.039 2.157 ( 0.000 7.111 0.000) 7.111 2.276 ( 0.000 2.054 0.000) 2.054 2.384 ( -0.000 -8.301 -0.000) 8.301 2.491 ( -0.000 -1.995 -0.000) 1.995 2.507 ( 0.000 1.286 0.000) 1.286 2.630 ( -0.000 -2.215 -0.000) 2.215 2.732 ( 0.000 0.642 0.000) 0.642 2.775 ( -0.000 -2.021 -0.000) 2.021 2.783 ( 0.000 5.415 0.000) 5.415 2.834 ( 0.000 4.137 0.000) 4.137 2.918 ( -0.000 -2.447 -0.000) 2.447 2.950 ( -0.000 -0.682 -0.000) 0.682 3.000 ( -0.000 -0.238 -0.000) 0.238 3.041 ( -0.000 -7.679 -0.000) 7.679 3.080 ( 0.000 2.868 0.000) 2.868 3.108 ( 0.000 4.365 0.000) 4.365 3.416 ( 0.000 2.514 0.000) 2.514 3.450 ( -0.000 -2.831 -0.000) 2.831 3.602 ( -0.000 -1.170 -0.000) 1.170 3.649 ( -0.000 -2.584 -0.000) 2.584 3.787 ( -0.000 -3.826 -0.000) 3.826 3.988 ( 0.000 0.767 0.000) 0.767 4.258 ( -0.000 -0.957 -0.000) 0.957 4.348 ( -0.000 -2.346 -0.000) 2.346 4.537 ( 0.000 4.812 0.000) 4.812 4.544 ( 0.000 0.567 0.000) 0.567 4.672 ( -0.000 -4.211 -0.000) 4.211 4.801 ( -0.000 -4.830 -0.000) 4.830 4.880 ( -0.000 -0.104 -0.000) 0.104 4.918 ( -0.000 -0.139 -0.000) 0.139 5.019 ( -0.000 -1.156 -0.000) 1.156 5.048 ( 0.000 1.286 0.000) 1.286 5.096 ( 0.000 0.085 0.000) 0.085 5.825 ( -0.000 -0.041 -0.000) 0.041 5.831 ( 0.000 0.198 0.000) 0.198 5.912 ( -0.000 -0.042 -0.000) 0.042 5.920 ( -0.000 -0.841 -0.000) 0.841 10.370 ( 0.000 0.694 0.000) 0.694 10.426 ( 0.000 0.471 0.000) 0.471 10.703 ( -0.000 -1.946 -0.000) 1.946 10.713 ( -0.000 -2.022 -0.000) 2.022 11.408 ( 0.000 0.071 0.000) 0.071 11.433 ( -0.000 -0.280 -0.000) 0.280 11.458 ( 0.000 0.603 0.000) 0.603 11.495 ( -0.000 -0.343 -0.000) 0.343 14.702 ( 0.000 0.792 0.000) 0.792 14.727 ( 0.000 0.499 0.000) 0.499 15.093 ( -0.000 -0.630 -0.000) 0.630 15.111 ( -0.000 -0.870 -0.000) 0.870 15.126 ( -0.000 -0.131 -0.000) 0.131 15.138 ( -0.000 -0.318 -0.000) 0.318 ======================= Grid point 53 (18/64) ======================= q-point: ( 0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -3.476 17.054 5.265) 18.183 0.774 ( -8.114 20.242 2.059) 21.905 1.258 ( -9.922 27.669 10.578) 31.240 1.518 ( -1.096 -2.499 0.737) 2.826 1.610 ( -1.594 -1.586 0.001) 2.248 1.772 ( 1.939 -2.166 -0.322) 2.925 1.869 ( 3.336 4.827 0.093) 5.869 1.999 ( 1.800 3.004 -5.539) 6.553 2.141 ( 2.797 6.893 -7.935) 10.877 2.214 ( 2.914 -0.648 1.547) 3.362 2.287 ( 1.905 -2.119 2.953) 4.104 2.397 ( -5.875 4.085 1.438) 7.299 2.471 ( 1.247 1.759 0.814) 2.304 2.480 ( -1.540 -2.261 0.022) 2.735 2.613 ( 1.671 2.257 -0.154) 2.813 2.707 ( 1.821 -0.346 0.190) 1.864 2.775 ( 3.520 1.450 -2.284) 4.439 2.784 ( -0.976 -0.086 -0.285) 1.020 2.859 ( -0.512 4.386 -2.014) 4.853 2.875 ( 0.345 -2.132 -3.105) 3.782 2.931 ( 1.749 1.504 -1.612) 2.814 3.002 ( 1.130 1.442 5.008) 5.332 3.026 ( -1.695 -6.128 3.626) 7.320 3.095 ( -7.862 -1.753 0.437) 8.067 3.326 ( -9.435 2.827 1.724) 9.999 3.411 ( 0.995 -2.335 0.549) 2.597 3.454 ( -1.992 -0.496 -2.363) 3.130 3.591 ( 0.201 -1.177 1.108) 1.629 3.681 ( -4.885 -4.654 0.814) 6.796 3.772 ( -4.147 -6.627 -2.822) 8.312 3.993 ( -0.122 2.895 -2.817) 4.041 4.226 ( 1.929 -0.478 -2.899) 3.515 4.301 ( 2.342 -2.900 -0.979) 3.854 4.395 ( 8.039 5.996 -4.697) 11.074 4.590 ( -1.812 3.229 -7.956) 8.775 4.615 ( 0.439 -4.482 -0.980) 4.608 4.777 ( 2.696 -4.629 10.790) 12.046 4.884 ( 2.953 -2.986 5.740) 7.112 4.954 ( -1.253 -1.032 3.546) 3.900 4.992 ( 1.521 -1.629 0.780) 2.361 5.064 ( -0.098 1.482 0.311) 1.518 5.099 ( -0.070 -0.076 0.250) 0.271 5.817 ( 1.554 0.134 -0.071) 1.561 5.849 ( 0.559 0.374 0.170) 0.693 5.894 ( -1.007 -0.511 -0.296) 1.168 5.928 ( -1.350 -0.835 0.369) 1.630 10.380 ( -0.114 0.987 0.133) 1.003 10.434 ( -0.527 0.403 -0.317) 0.735 10.677 ( 0.447 -2.267 0.003) 2.310 10.684 ( 0.662 -2.347 -0.009) 2.438 11.388 ( 1.582 1.633 -0.249) 2.287 11.433 ( -0.388 -0.353 -0.018) 0.525 11.458 ( 0.515 0.597 -0.464) 0.915 11.496 ( -0.629 -1.180 -0.743) 1.530 14.712 ( -0.142 0.949 0.073) 0.962 14.732 ( 0.022 0.554 -0.060) 0.557 15.083 ( 0.344 -0.722 -0.029) 0.801 15.101 ( 0.026 -0.969 -0.072) 0.972 15.127 ( -0.151 -0.182 0.092) 0.253 15.138 ( -0.263 -0.353 0.052) 0.443 ======================= Grid point 54 (19/64) ======================= q-point: ( 0.43 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -4.996 11.153 6.356) 13.775 1.122 ( -9.377 15.272 1.103) 17.955 1.451 ( 0.857 -2.515 -1.353) 2.982 1.619 ( -1.732 -0.767 1.763) 2.587 1.679 ( 5.146 4.104 0.948) 6.650 1.735 ( -1.931 5.710 6.086) 8.565 1.853 ( 4.063 1.080 1.011) 4.324 1.903 ( 3.302 2.835 -0.393) 4.370 2.043 ( 3.117 1.092 -9.648) 10.197 2.180 ( -0.497 -3.696 3.173) 4.897 2.281 ( 2.315 1.561 2.684) 3.872 2.411 ( 1.090 0.965 -8.451) 8.575 2.529 ( -5.736 -1.937 -0.178) 6.057 2.575 ( 1.253 6.065 -0.644) 6.226 2.610 ( 1.142 4.758 0.692) 4.941 2.688 ( 0.208 0.149 -0.449) 0.517 2.727 ( 0.651 -0.822 -1.253) 1.634 2.784 ( -0.941 0.686 2.667) 2.910 2.806 ( 0.507 -2.214 -2.432) 3.327 2.897 ( -2.896 2.051 0.733) 3.623 2.967 ( -0.909 0.600 1.413) 1.784 3.047 ( -0.620 1.354 5.389) 5.591 3.068 ( -3.021 -0.941 1.315) 3.426 3.176 ( -3.418 -3.547 -0.329) 4.937 3.379 ( 0.508 -0.143 -0.945) 1.082 3.432 ( -0.739 -3.245 -0.492) 3.364 3.500 ( -4.385 1.621 2.779) 5.439 3.598 ( -1.360 -0.734 0.869) 1.773 3.698 ( 1.559 -3.827 -0.682) 4.189 3.751 ( -6.742 -8.357 -0.221) 10.740 4.017 ( -0.889 3.996 -3.010) 5.081 4.170 ( 2.210 4.145 -2.974) 5.560 4.217 ( 2.505 -2.062 -2.588) 4.150 4.307 ( 5.655 4.661 -2.974) 7.908 4.557 ( -0.451 -4.614 -0.973) 4.737 4.593 ( -0.483 0.242 -2.297) 2.360 4.776 ( 1.170 -0.888 5.509) 5.701 4.834 ( 2.981 -2.464 2.681) 4.706 4.939 ( 2.499 -0.520 0.543) 2.610 4.995 ( -1.406 -1.402 1.835) 2.703 5.077 ( -0.099 -0.042 -0.262) 0.283 5.102 ( 0.052 0.586 0.680) 0.899 5.788 ( 1.800 0.380 0.215) 1.852 5.807 ( 3.210 1.101 -0.099) 3.395 5.933 ( -2.908 -1.205 -0.344) 3.167 5.951 ( -1.797 -0.709 0.075) 1.933 10.392 ( -0.023 0.961 0.062) 0.963 10.443 ( -0.430 0.063 -0.219) 0.487 10.650 ( 0.194 -1.689 -0.128) 1.705 10.655 ( 0.294 -1.677 0.130) 1.708 11.382 ( 0.981 1.556 -0.336) 1.870 11.438 ( -0.531 -0.300 -0.074) 0.614 11.446 ( 0.743 0.268 -0.581) 0.980 11.487 ( -0.398 -1.132 -0.332) 1.245 14.723 ( -0.031 0.713 0.090) 0.719 14.735 ( 0.174 0.340 -0.059) 0.386 15.071 ( 0.255 -0.369 -0.048) 0.451 15.093 ( -0.156 -0.674 0.020) 0.692 15.129 ( -0.216 -0.163 0.071) 0.280 15.140 ( -0.359 -0.321 -0.018) 0.482 ======================= Grid point 55 (20/64) ======================= q-point: ( 0.57 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 1.327 5.537 4.882) 7.500 1.281 ( 4.402 -1.268 1.312) 4.765 1.425 ( -2.544 5.599 -4.711) 7.747 1.609 ( 2.257 0.302 -2.208) 3.172 1.669 ( -2.234 0.742 0.089) 2.355 1.706 ( 1.889 0.807 -1.834) 2.754 1.797 ( -1.250 -2.824 2.191) 3.787 1.923 ( 2.508 -2.106 -5.629) 6.512 1.983 ( 4.393 5.352 3.658) 7.831 2.195 ( -2.442 -5.554 5.068) 7.906 2.234 ( 3.661 -2.065 -3.829) 5.685 2.354 ( 3.375 5.872 -0.597) 6.799 2.519 ( 1.749 -0.995 -2.453) 3.173 2.529 ( 3.828 -1.479 -2.712) 4.919 2.655 ( 0.114 -2.178 -0.021) 2.182 2.687 ( -0.278 1.049 2.616) 2.833 2.729 ( -1.419 0.509 2.869) 3.241 2.816 ( -2.018 2.321 -1.449) 3.400 2.867 ( -0.130 2.621 2.729) 3.786 2.965 ( -1.110 -1.378 -0.758) 1.925 2.990 ( -2.035 3.422 0.517) 4.015 3.092 ( -0.038 -1.588 0.779) 1.770 3.107 ( -1.657 -1.343 0.034) 2.134 3.187 ( -0.822 2.563 2.474) 3.656 3.346 ( 0.522 -0.705 -0.809) 1.193 3.423 ( -1.476 -2.336 -0.043) 2.763 3.568 ( 1.007 -1.283 3.234) 3.622 3.611 ( 0.794 -2.815 0.050) 2.925 3.657 ( -2.720 1.890 2.443) 4.116 3.797 ( -4.393 -5.950 3.044) 7.998 4.015 ( 1.315 0.562 -3.111) 3.424 4.136 ( 1.744 -1.530 -1.353) 2.685 4.209 ( 2.689 8.852 -2.052) 9.476 4.257 ( -0.325 4.488 -3.447) 5.668 4.511 ( -1.649 -5.922 -2.410) 6.603 4.586 ( 0.706 -1.616 2.215) 2.832 4.794 ( -0.353 -0.188 -0.852) 0.941 4.815 ( -1.940 1.984 0.116) 2.777 4.908 ( 1.461 0.411 0.992) 1.813 5.013 ( -1.251 -1.210 0.402) 1.787 5.062 ( 0.026 -1.683 -0.965) 1.940 5.118 ( 0.184 1.085 0.909) 1.427 5.774 ( 0.758 1.752 0.013) 1.909 5.783 ( 1.280 1.688 0.202) 2.129 5.944 ( -1.010 -2.578 -0.488) 2.811 5.970 ( -0.824 -0.871 0.364) 1.254 10.396 ( 0.352 0.385 -0.326) 0.615 10.447 ( 0.090 -0.067 0.523) 0.535 10.643 ( -0.785 -0.503 -0.130) 0.941 10.648 ( -0.737 -0.542 0.067) 0.917 11.373 ( 0.973 0.728 -0.737) 1.421 11.429 ( 0.498 -0.365 -0.030) 0.618 11.446 ( -0.478 0.090 -0.380) 0.617 11.487 ( -0.708 -0.466 0.058) 0.850 14.726 ( 0.335 0.157 -0.028) 0.370 14.732 ( 0.272 0.093 0.062) 0.294 15.069 ( -0.169 0.278 -0.015) 0.326 15.094 ( -0.353 -0.276 0.130) 0.467 15.132 ( -0.180 -0.040 -0.013) 0.185 15.142 ( -0.292 -0.323 -0.131) 0.455 ======================= Grid point 56 (21/64) ======================= q-point: (-0.29 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 15.133 -2.012 -1.056) 15.303 1.135 ( 11.355 -0.207 -5.425) 12.586 1.497 ( -3.498 2.282 0.552) 4.212 1.540 ( 3.907 -2.822 -7.933) 9.282 1.687 ( -1.139 1.181 -0.073) 1.643 1.720 ( 0.324 -1.862 -1.967) 2.728 1.827 ( -1.506 1.709 -2.679) 3.516 1.868 ( 1.991 -1.810 3.145) 4.139 1.914 ( 1.320 1.762 -4.378) 4.900 2.152 ( 0.825 0.101 3.098) 3.207 2.228 ( -3.620 -5.749 4.009) 7.888 2.350 ( 3.850 2.610 3.133) 5.608 2.414 ( 2.930 -4.720 -0.686) 5.598 2.472 ( 1.565 -0.731 -1.580) 2.341 2.646 ( -0.945 -1.034 1.490) 2.045 2.712 ( 0.246 0.775 3.256) 3.356 2.761 ( 0.819 2.453 1.551) 3.015 2.838 ( 1.842 0.912 0.391) 2.092 2.896 ( 2.222 2.207 -0.243) 3.141 2.920 ( 0.272 0.267 -4.430) 4.446 2.966 ( 5.252 -2.421 -0.803) 5.839 3.085 ( -0.064 0.376 -0.999) 1.069 3.156 ( -1.654 2.573 1.421) 3.372 3.256 ( -0.335 3.532 2.272) 4.213 3.340 ( -0.576 -2.380 1.260) 2.753 3.424 ( -1.089 -2.282 -1.643) 3.015 3.524 ( 3.975 -2.351 4.728) 6.609 3.619 ( -1.451 0.489 1.844) 2.397 3.740 ( -1.747 2.007 0.788) 2.775 3.829 ( -2.425 -3.773 3.132) 5.471 3.945 ( 2.755 -1.666 -1.934) 3.756 4.131 ( -0.894 -0.087 4.695) 4.781 4.195 ( 3.960 7.251 -0.872) 8.308 4.338 ( -2.824 4.619 -3.016) 6.197 4.466 ( -0.568 -6.140 0.630) 6.198 4.571 ( -0.428 -1.809 1.582) 2.441 4.832 ( -5.642 2.096 -6.390) 8.778 4.886 ( -4.808 2.002 -2.799) 5.913 4.913 ( -0.445 0.451 1.162) 1.324 5.024 ( -1.365 -0.281 -1.695) 2.194 5.037 ( -0.238 -1.752 -0.927) 1.997 5.125 ( 0.415 0.559 0.342) 0.775 5.788 ( -0.192 1.000 0.037) 1.019 5.806 ( -1.018 3.398 0.229) 3.555 5.913 ( 0.440 -3.769 -0.412) 3.817 5.968 ( 0.489 -0.554 0.501) 0.893 10.385 ( 0.576 -0.078 -0.444) 0.731 10.446 ( 0.695 -0.055 0.977) 1.200 10.664 ( -1.712 0.291 -0.084) 1.738 10.667 ( -1.504 0.178 -0.032) 1.515 11.351 ( 0.891 -0.222 -0.998) 1.357 11.424 ( 0.009 -0.262 0.705) 0.752 11.450 ( -0.191 0.114 -0.563) 0.605 11.502 ( -0.798 0.118 0.456) 0.927 14.716 ( 0.576 -0.149 -0.131) 0.609 14.728 ( 0.295 -0.058 0.154) 0.338 15.079 ( -0.474 0.503 -0.001) 0.691 15.101 ( -0.418 -0.040 0.314) 0.524 15.134 ( -0.071 0.100 -0.188) 0.225 15.142 ( -0.202 -0.262 -0.212) 0.393 ======================= Grid point 57 (22/64) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 16.681 0.000 -3.863) 17.122 0.827 ( 17.294 0.000 -8.347) 19.203 1.160 ( 17.995 -0.000 -23.844) 29.873 1.574 ( -0.846 0.000 1.758) 1.951 1.687 ( 0.801 0.000 0.571) 0.984 1.742 ( -1.956 -0.000 0.044) 1.957 1.800 ( 1.234 -0.000 -0.961) 1.564 1.879 ( -1.211 0.000 5.978) 6.100 1.958 ( 1.193 0.000 9.781) 9.853 2.203 ( -2.395 -0.000 -5.249) 5.770 2.269 ( -2.895 -0.000 -0.069) 2.896 2.346 ( 1.603 0.000 1.363) 2.104 2.373 ( -4.798 0.000 3.240) 5.790 2.438 ( -0.021 -0.000 -0.835) 0.836 2.655 ( 1.772 0.000 -0.395) 1.816 2.743 ( 0.052 0.000 1.439) 1.440 2.764 ( 3.847 -0.000 -4.284) 5.758 2.785 ( -0.408 0.000 0.927) 1.012 2.822 ( 5.906 0.000 3.418) 6.824 2.875 ( 1.249 0.000 1.955) 2.320 2.926 ( -0.334 -0.000 -3.060) 3.078 3.028 ( 3.153 -0.000 -4.091) 5.165 3.200 ( 2.082 0.000 3.390) 3.978 3.293 ( 1.978 0.000 6.466) 6.761 3.330 ( -0.950 -0.000 -2.394) 2.576 3.405 ( 3.719 0.000 -0.253) 3.728 3.446 ( 3.481 0.000 0.682) 3.547 3.639 ( -0.014 -0.000 -2.694) 2.694 3.800 ( -4.171 -0.000 1.016) 4.293 3.831 ( 0.207 0.000 0.123) 0.241 3.929 ( 0.355 0.000 5.913) 5.924 4.205 ( 3.854 0.000 8.725) 9.539 4.212 ( -2.018 0.000 7.038) 7.322 4.369 ( -2.195 -0.000 -4.742) 5.225 4.426 ( 3.800 0.000 7.611) 8.507 4.616 ( -4.217 -0.000 -0.215) 4.222 4.881 ( -6.355 -0.000 -12.859) 14.344 4.936 ( -0.373 0.000 2.198) 2.230 4.973 ( -5.858 -0.000 -3.638) 6.896 5.012 ( -0.771 -0.000 -2.524) 2.639 5.049 ( -4.769 -0.000 -7.275) 8.699 5.121 ( 0.034 -0.000 -0.984) 0.984 5.803 ( -0.911 -0.000 -0.068) 0.913 5.862 ( 1.150 -0.000 -0.865) 1.439 5.866 ( -1.836 -0.000 0.884) 2.037 5.956 ( 0.736 0.000 0.006) 0.736 10.372 ( 0.429 -0.000 -0.302) 0.524 10.437 ( 1.014 0.000 0.788) 1.284 10.695 ( -1.459 -0.000 -0.033) 1.460 10.698 ( -1.840 -0.000 -0.023) 1.840 11.330 ( 0.539 -0.000 -0.652) 0.846 11.433 ( -0.297 0.000 1.010) 1.053 11.446 ( 0.185 -0.000 -0.457) 0.493 11.519 ( -0.294 0.000 1.130) 1.168 14.704 ( 0.516 0.000 -0.136) 0.534 14.724 ( 0.233 0.000 0.147) 0.275 15.091 ( -0.443 -0.000 0.026) 0.444 15.110 ( -0.341 0.000 0.394) 0.521 15.132 ( 0.048 -0.000 -0.288) 0.292 15.142 ( -0.142 -0.000 -0.246) 0.284 ======================= Grid point 58 (23/64) ======================= q-point: ( 0.00 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 19.290 0.000 0.000) 19.290 0.759 ( 19.534 0.000 0.000) 19.534 0.932 ( 23.940 0.000 0.000) 23.940 1.587 ( -0.648 -0.000 -0.000) 0.648 1.694 ( 0.856 0.000 0.000) 0.856 1.741 ( -1.696 -0.000 -0.000) 1.696 1.792 ( 0.414 0.000 0.000) 0.414 1.932 ( -4.339 -0.000 -0.000) 4.339 2.086 ( -4.326 -0.000 -0.000) 4.326 2.110 ( 2.280 0.000 0.000) 2.280 2.264 ( -1.252 -0.000 -0.000) 1.252 2.360 ( 2.433 0.000 0.000) 2.433 2.401 ( -5.129 -0.000 -0.000) 5.129 2.437 ( 0.793 0.000 0.000) 0.793 2.648 ( 4.896 0.000 0.000) 4.896 2.724 ( 0.140 0.000 0.000) 0.140 2.748 ( 0.338 0.000 0.000) 0.338 2.785 ( 0.544 0.000 0.000) 0.544 2.894 ( 5.525 0.000 0.000) 5.525 2.896 ( -0.342 -0.000 -0.000) 0.342 2.899 ( 1.979 0.000 0.000) 1.979 2.962 ( 2.705 0.000 0.000) 2.705 3.260 ( 3.457 0.000 0.000) 3.457 3.284 ( -1.855 -0.000 -0.000) 1.855 3.348 ( 1.110 0.000 0.000) 1.110 3.396 ( 0.681 0.000 0.000) 0.681 3.453 ( 6.999 0.000 0.000) 6.999 3.608 ( 0.798 0.000 0.000) 0.798 3.807 ( -5.150 -0.000 -0.000) 5.150 3.830 ( -0.208 -0.000 -0.000) 0.208 3.980 ( -0.633 -0.000 -0.000) 0.633 4.270 ( -1.480 -0.000 -0.000) 1.480 4.321 ( -5.970 -0.000 -0.000) 5.970 4.325 ( -1.978 -0.000 -0.000) 1.978 4.542 ( 3.414 0.000 0.000) 3.414 4.595 ( -6.306 -0.000 -0.000) 6.306 4.741 ( -4.725 -0.000 -0.000) 4.725 4.860 ( -0.974 -0.000 -0.000) 0.974 4.968 ( 1.656 0.000 0.000) 1.656 4.978 ( -2.414 -0.000 -0.000) 2.414 5.034 ( 0.029 0.000 0.000) 0.029 5.113 ( 0.875 0.000 0.000) 0.875 5.803 ( -0.976 -0.000 -0.000) 0.976 5.855 ( 1.283 0.000 0.000) 1.283 5.873 ( -1.891 -0.000 -0.000) 1.891 5.955 ( 1.168 0.000 0.000) 1.168 10.370 ( 0.429 0.000 0.000) 0.429 10.444 ( 1.035 0.000 0.000) 1.035 10.695 ( -1.448 -0.000 -0.000) 1.448 10.697 ( -1.882 -0.000 -0.000) 1.882 11.325 ( 0.429 0.000 0.000) 0.429 11.441 ( -0.510 -0.000 -0.000) 0.510 11.443 ( 0.186 0.000 0.000) 0.186 11.529 ( -1.058 -0.000 -0.000) 1.058 14.703 ( 0.534 0.000 0.000) 0.534 14.726 ( 0.219 0.000 0.000) 0.219 15.091 ( -0.467 -0.000 -0.000) 0.467 15.114 ( -0.357 -0.000 -0.000) 0.357 15.130 ( 0.085 0.000 0.000) 0.085 15.140 ( -0.121 -0.000 -0.000) 0.121 ======================= Grid point 60 (24/64) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 16.463 12.637) 20.754 0.553 ( 0.000 17.027 13.257) 21.580 1.015 ( -0.000 27.365 28.162) 39.267 1.529 ( -0.000 -2.289 -1.226) 2.597 1.609 ( -0.000 -1.491 0.304) 1.521 1.800 ( 0.000 -0.757 -0.893) 1.170 1.841 ( 0.000 4.774 -0.866) 4.852 1.905 ( 0.000 4.695 -8.460) 9.675 1.994 ( 0.000 8.209 -11.961) 14.506 2.251 ( 0.000 5.253 4.649) 7.015 2.321 ( -0.000 3.460 4.000) 5.289 2.386 ( -0.000 -7.730 0.261) 7.734 2.447 ( 0.000 -0.415 -2.902) 2.932 2.547 ( -0.000 0.430 3.041) 3.071 2.623 ( -0.000 -2.396 -0.747) 2.510 2.740 ( -0.000 0.715 0.767) 1.049 2.758 ( 0.000 5.450 -2.967) 6.205 2.770 ( 0.000 -0.522 -0.812) 0.965 2.783 ( 0.000 2.036 -4.289) 4.748 2.877 ( 0.000 1.535 -3.863) 4.157 2.924 ( -0.000 -4.786 -1.356) 4.974 3.020 ( -0.000 -1.017 1.730) 2.007 3.077 ( -0.000 -1.892 5.364) 5.688 3.091 ( 0.000 1.562 -0.222) 1.578 3.181 ( -0.000 2.746 5.418) 6.074 3.357 ( 0.000 3.771 -7.417) 8.320 3.457 ( -0.000 -2.604 0.952) 2.772 3.617 ( -0.000 -1.406 1.439) 2.012 3.655 ( -0.000 -2.636 1.061) 2.841 3.762 ( -0.000 -2.837 -2.217) 3.600 3.945 ( 0.000 0.478 -4.698) 4.722 4.206 ( 0.000 2.664 -6.767) 7.272 4.317 ( 0.000 13.354 -10.292) 16.860 4.341 ( 0.000 -0.835 -5.425) 5.489 4.435 ( 0.000 3.492 -3.008) 4.609 4.667 ( -0.000 -4.449 -1.018) 4.564 4.916 ( 0.000 0.338 0.185) 0.385 4.956 ( -0.000 -5.028 12.699) 13.659 5.003 ( 0.000 -0.482 -1.534) 1.608 5.065 ( -0.000 0.194 3.040) 3.046 5.102 ( -0.000 -0.112 0.690) 0.699 5.247 ( -0.000 -24.317 22.251) 32.961 5.816 ( 0.000 0.220 -0.474) 0.523 5.849 ( -0.000 -0.112 1.594) 1.598 5.890 ( 0.000 -0.420 -1.437) 1.497 5.953 ( -0.000 -2.923 2.435) 3.804 10.372 ( 0.000 0.679 0.316) 0.749 10.421 ( 0.000 0.463 -0.559) 0.726 10.703 ( -0.000 -1.945 0.050) 1.946 10.713 ( -0.000 -2.016 -0.080) 2.017 11.404 ( 0.000 0.306 -0.570) 0.647 11.419 ( 0.000 1.029 -2.367) 2.580 11.457 ( 0.000 0.316 -0.055) 0.321 11.462 ( 0.000 2.048 -1.817) 2.738 14.703 ( 0.000 0.783 0.166) 0.801 14.726 ( 0.000 0.519 -0.156) 0.542 15.092 ( -0.000 -0.596 -0.044) 0.597 15.108 ( -0.000 -0.785 -0.306) 0.842 15.129 ( -0.000 -0.209 0.297) 0.363 15.140 ( -0.000 -0.395 0.185) 0.436 ======================= Grid point 61 (25/64) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -2.390 13.996 11.717) 18.409 0.873 ( -6.828 13.581 11.232) 18.900 1.440 ( -1.882 4.084 4.689) 6.497 1.606 ( -5.017 14.339 13.949) 20.624 1.611 ( -1.639 -0.430 2.005) 2.625 1.758 ( 2.675 -0.617 -1.749) 3.255 1.863 ( 0.382 3.143 -2.976) 4.346 1.890 ( 0.317 3.615 -5.150) 6.300 1.975 ( 1.228 5.991 -11.848) 13.333 2.235 ( 2.224 -3.761 0.575) 4.407 2.314 ( 3.619 2.439 0.657) 4.414 2.425 ( 0.359 1.465 1.785) 2.337 2.479 ( 2.009 -4.798 -0.118) 5.203 2.492 ( -4.141 5.904 1.531) 7.372 2.608 ( 1.863 1.750 -0.601) 2.626 2.708 ( 2.116 -0.137 -1.202) 2.437 2.722 ( 1.306 0.209 -3.033) 3.309 2.767 ( 2.197 1.073 -2.119) 3.236 2.820 ( -2.028 0.930 -1.181) 2.524 2.849 ( -1.934 1.062 -0.519) 2.266 2.921 ( -2.584 -0.600 -0.083) 2.654 3.045 ( -0.049 1.250 0.932) 1.559 3.094 ( -4.895 -0.837 1.561) 5.205 3.135 ( 0.500 -1.050 6.049) 6.160 3.353 ( -8.118 4.563 -0.016) 9.313 3.378 ( -3.217 0.056 -4.949) 5.903 3.437 ( 0.008 -2.227 1.851) 2.896 3.613 ( 0.321 -1.979 0.974) 2.229 3.685 ( -6.098 -5.258 -2.234) 8.356 3.731 ( -0.763 -2.317 0.269) 2.454 3.932 ( -1.368 2.284 -3.583) 4.464 4.157 ( 1.615 0.945 -5.408) 5.723 4.230 ( 5.630 5.552 -6.816) 10.440 4.362 ( 2.021 -0.040 0.074) 2.023 4.483 ( -3.476 5.375 -4.951) 8.092 4.597 ( 0.381 -5.529 -1.673) 5.789 4.920 ( 1.083 -0.498 1.048) 1.587 4.934 ( 3.722 -4.502 5.821) 8.247 5.004 ( 1.032 -3.066 4.610) 5.632 5.074 ( 0.827 0.793 1.124) 1.605 5.103 ( 1.313 -4.603 2.873) 5.583 5.107 ( 4.317 -8.026 7.463) 11.779 5.815 ( 1.070 0.473 -0.085) 1.173 5.853 ( 1.897 0.003 0.330) 1.926 5.888 ( -2.239 -0.578 -0.351) 2.339 5.934 ( -0.417 -1.262 0.293) 1.361 10.384 ( -0.050 0.909 0.342) 0.973 10.426 ( -0.553 0.575 -0.650) 1.029 10.677 ( 0.515 -2.296 0.011) 2.353 10.684 ( 0.567 -2.319 -0.022) 2.387 11.381 ( 1.310 1.663 -0.592) 2.198 11.429 ( -0.848 -0.210 -0.692) 1.114 11.447 ( 0.589 0.546 -0.666) 1.044 11.482 ( -1.091 -0.645 -0.748) 1.472 14.714 ( -0.123 0.922 0.200) 0.951 14.730 ( 0.007 0.606 -0.172) 0.630 15.082 ( 0.377 -0.709 -0.047) 0.805 15.099 ( -0.078 -0.836 -0.160) 0.855 15.129 ( -0.089 -0.279 0.219) 0.366 15.139 ( -0.233 -0.455 0.090) 0.519 ======================= Grid point 62 (26/64) ======================= q-point: ( 0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -3.222 10.040 9.116) 13.938 1.178 ( -6.365 9.535 6.210) 13.038 1.447 ( 1.024 -1.254 0.506) 1.697 1.616 ( 0.275 0.555 -1.304) 1.444 1.676 ( 3.415 -1.484 -0.397) 3.744 1.745 ( 2.354 -1.025 -5.770) 6.315 1.842 ( 1.729 -1.100 -2.037) 2.890 1.898 ( 0.859 -0.275 -6.124) 6.190 2.023 ( 2.341 7.557 8.269) 11.444 2.228 ( -2.644 2.746 3.275) 5.026 2.261 ( 3.172 0.547 -2.100) 3.843 2.338 ( 3.524 2.111 -0.141) 4.110 2.527 ( -4.161 -1.895 -0.002) 4.572 2.548 ( 4.269 4.271 -2.592) 6.571 2.625 ( 1.210 5.150 1.330) 5.455 2.678 ( -1.122 0.316 -1.246) 1.706 2.706 ( -1.526 0.828 -1.191) 2.105 2.769 ( -2.907 0.843 -1.716) 3.480 2.844 ( -1.200 -2.129 3.739) 4.468 2.913 ( -3.690 2.860 1.525) 4.911 2.988 ( -1.986 -0.169 1.425) 2.450 3.091 ( -1.424 1.552 1.062) 2.358 3.110 ( 1.923 -1.132 1.895) 2.927 3.175 ( -2.118 -0.160 0.289) 2.144 3.366 ( 0.281 -2.461 -1.383) 2.837 3.429 ( -0.450 -2.279 0.683) 2.421 3.514 ( -5.224 4.221 -1.171) 6.817 3.610 ( -1.573 0.227 0.755) 1.759 3.655 ( -0.222 -3.709 -3.240) 4.930 3.782 ( -5.278 -4.520 2.598) 7.419 3.978 ( -2.132 1.792 -1.269) 3.060 4.120 ( -0.684 2.277 -2.964) 3.800 4.155 ( 3.925 5.470 -4.375) 8.029 4.288 ( 4.866 -1.392 0.246) 5.067 4.519 ( -1.722 -4.613 -3.860) 6.256 4.564 ( -2.021 1.564 -1.352) 2.891 4.852 ( 4.024 -3.508 3.795) 6.550 4.872 ( 3.780 -3.628 1.895) 5.572 4.961 ( 3.460 -0.845 2.289) 4.233 5.029 ( 0.345 -3.541 2.297) 4.235 5.072 ( 0.038 -1.075 -0.390) 1.144 5.113 ( 0.088 1.353 0.640) 1.499 5.792 ( 2.015 0.442 0.313) 2.087 5.805 ( 2.881 1.011 -0.187) 3.059 5.926 ( -2.763 -1.319 -0.400) 3.087 5.952 ( -1.836 -0.430 0.071) 1.887 10.393 ( 0.108 0.645 0.041) 0.655 10.440 ( -0.656 0.643 -0.211) 0.943 10.648 ( 0.258 -1.719 -0.109) 1.742 10.657 ( 0.227 -1.690 0.116) 1.709 11.375 ( 0.826 1.125 -0.451) 1.467 11.433 ( -0.026 0.164 -0.684) 0.704 11.439 ( -0.175 -0.311 -0.188) 0.404 11.482 ( -0.663 -1.006 -0.265) 1.233 14.725 ( 0.025 0.654 0.150) 0.672 14.733 ( 0.132 0.426 -0.112) 0.460 15.070 ( 0.236 -0.356 -0.054) 0.431 15.093 ( -0.194 -0.563 0.020) 0.596 15.130 ( -0.168 -0.218 0.096) 0.291 15.140 ( -0.325 -0.444 -0.029) 0.551 ======================= Grid point 63 (27/64) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 6.976 5.395 5.326) 10.302 1.294 ( 5.576 0.302 0.559) 5.613 1.399 ( -0.736 0.055 1.554) 1.720 1.562 ( 2.063 -0.323 -4.253) 4.738 1.677 ( -0.502 -1.264 0.995) 1.685 1.681 ( -2.451 2.217 -1.228) 3.526 1.765 ( 0.051 -3.014 -5.895) 6.621 1.872 ( -1.957 -1.733 -1.908) 3.236 1.937 ( 5.180 0.900 -4.570) 6.966 2.216 ( 3.969 0.991 0.814) 4.171 2.299 ( 0.493 -3.134 6.148) 6.919 2.388 ( 1.969 6.226 2.656) 7.050 2.494 ( 1.682 1.208 0.102) 2.073 2.502 ( 1.584 -5.377 -0.460) 5.625 2.658 ( -0.547 -1.040 0.447) 1.257 2.698 ( -3.093 1.888 -0.613) 3.675 2.773 ( -1.753 -0.271 -3.608) 4.020 2.788 ( 0.589 1.523 3.623) 3.974 2.896 ( -0.137 2.184 0.903) 2.367 2.969 ( 3.710 0.490 1.762) 4.136 3.008 ( -1.164 3.001 1.271) 3.460 3.076 ( 0.876 -2.523 -2.105) 3.400 3.126 ( -1.046 1.063 1.839) 2.367 3.215 ( -0.812 3.491 0.407) 3.607 3.347 ( -1.445 -1.079 1.055) 2.089 3.413 ( -1.390 -2.824 -1.278) 3.397 3.591 ( -0.965 2.254 0.229) 2.463 3.616 ( 0.158 -1.734 0.874) 1.948 3.680 ( -2.171 3.289 -0.094) 3.941 3.828 ( -4.335 -5.082 0.724) 6.719 3.975 ( 0.424 -2.293 -1.719) 2.897 4.132 ( -0.659 1.810 0.110) 1.930 4.188 ( 2.633 6.221 0.687) 6.790 4.229 ( -1.543 2.480 -0.860) 3.045 4.466 ( -2.457 -6.050 -3.054) 7.209 4.602 ( -1.415 0.267 0.105) 1.444 4.769 ( 2.320 -3.746 -1.611) 4.691 4.827 ( 0.852 1.143 0.766) 1.619 4.927 ( 1.895 0.903 1.254) 2.445 5.017 ( -0.080 -1.237 -0.012) 1.240 5.052 ( -0.114 -2.156 -0.254) 2.174 5.127 ( 0.398 1.220 0.331) 1.325 5.774 ( 0.877 2.091 -0.018) 2.267 5.786 ( 1.254 1.571 0.163) 2.017 5.939 ( -1.258 -2.907 -0.234) 3.176 5.974 ( -0.874 -0.574 0.172) 1.060 10.391 ( 0.411 0.085 -0.219) 0.473 10.454 ( -0.171 0.517 0.385) 0.667 10.640 ( -0.827 -0.540 -0.121) 0.995 10.649 ( -0.659 -0.582 0.068) 0.882 11.362 ( 0.913 0.059 -0.613) 1.101 11.428 ( 0.003 -0.051 -0.074) 0.090 11.442 ( -0.429 -0.231 -0.208) 0.529 11.488 ( -0.935 -0.338 0.030) 0.994 14.725 ( 0.431 0.081 -0.017) 0.438 14.733 ( 0.195 0.189 0.043) 0.275 15.069 ( -0.216 0.255 -0.007) 0.334 15.095 ( -0.362 -0.094 0.101) 0.388 15.132 ( -0.120 -0.129 0.015) 0.177 15.140 ( -0.267 -0.433 -0.132) 0.526 ======================= Grid point 64 (28/64) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 18.607 -2.853 3.915) 19.227 1.054 ( 15.107 0.789 -4.327) 15.735 1.367 ( 13.150 -6.269 -8.958) 17.102 1.529 ( -5.082 1.880 1.473) 5.615 1.692 ( 0.106 0.722 0.701) 1.012 1.718 ( -1.314 -0.457 0.542) 1.493 1.786 ( -2.537 4.517 -2.289) 5.664 1.843 ( -1.198 -0.215 -1.224) 1.726 1.956 ( -7.583 -3.713 3.105) 8.997 2.161 ( 3.176 1.509 -0.813) 3.609 2.274 ( 1.144 -3.731 1.314) 4.118 2.383 ( 1.575 1.274 0.544) 2.097 2.421 ( 2.702 -3.404 0.909) 4.440 2.483 ( 1.825 -3.772 2.466) 4.862 2.674 ( -0.282 0.262 2.689) 2.716 2.734 ( 0.344 2.384 -0.816) 2.543 2.748 ( 0.455 1.181 -4.197) 4.384 2.801 ( -0.741 -2.530 -0.672) 2.721 2.896 ( 1.900 2.331 0.344) 3.027 2.937 ( 3.610 1.819 3.073) 5.078 2.965 ( 5.606 -0.234 1.543) 5.819 3.044 ( 2.340 1.026 -4.153) 4.876 3.191 ( -1.591 4.389 2.238) 5.178 3.264 ( -1.779 1.706 -0.751) 2.577 3.365 ( -1.113 -1.108 1.342) 2.066 3.407 ( -0.920 -4.371 -0.473) 4.492 3.579 ( 5.654 0.556 2.191) 6.089 3.625 ( -0.165 0.288 -0.492) 0.593 3.724 ( -2.416 1.830 -1.695) 3.472 3.850 ( -2.416 -5.101 0.091) 5.645 3.949 ( -1.491 -1.022 1.353) 2.258 4.193 ( -1.019 6.146 1.037) 6.316 4.219 ( -1.878 1.395 3.889) 4.539 4.295 ( -1.656 2.625 -1.988) 3.686 4.479 ( -5.695 -2.836 0.788) 6.411 4.607 ( 1.835 -2.754 3.677) 4.947 4.707 ( -2.510 0.128 -8.072) 8.454 4.847 ( -1.438 1.502 -1.963) 2.859 4.936 ( -0.733 0.839 1.251) 1.675 4.999 ( 0.631 -0.517 -1.241) 1.485 5.037 ( -0.155 -1.443 0.443) 1.517 5.126 ( 0.761 0.533 -0.110) 0.936 5.789 ( -0.029 0.902 0.043) 0.904 5.807 ( -0.932 4.037 0.033) 4.143 5.910 ( 0.130 -4.424 -0.059) 4.426 5.972 ( 0.532 -0.414 0.136) 0.688 10.381 ( 0.560 -0.146 -0.151) 0.598 10.457 ( 0.628 0.122 0.402) 0.756 10.662 ( -1.800 0.238 -0.054) 1.816 10.667 ( -1.438 0.200 -0.002) 1.451 11.340 ( 0.728 -0.547 -0.406) 0.997 11.432 ( -0.377 -0.107 0.241) 0.460 11.444 ( -0.150 -0.042 -0.179) 0.237 11.507 ( -1.128 0.225 0.187) 1.165 14.715 ( 0.618 -0.160 -0.046) 0.640 14.730 ( 0.265 -0.038 0.056) 0.274 15.080 ( -0.509 0.438 0.009) 0.672 15.104 ( -0.447 0.208 0.146) 0.514 15.132 ( 0.005 -0.065 -0.061) 0.090 15.139 ( -0.185 -0.298 -0.133) 0.376 ======================= Grid point 68 (29/64) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -0.000 10.976 16.514) 19.829 0.822 ( -0.000 9.556 19.815) 21.999 1.431 ( -0.000 2.789 6.263) 6.856 1.548 ( -0.000 12.966 20.721) 24.444 1.614 ( -0.000 -1.438 0.182) 1.450 1.732 ( 0.000 1.682 -6.621) 6.831 1.754 ( 0.000 6.021 -13.952) 15.196 1.833 ( 0.000 2.376 -0.671) 2.469 1.855 ( 0.000 5.929 -2.298) 6.359 2.296 ( 0.000 1.506 1.260) 1.964 2.361 ( 0.000 5.818 0.853) 5.880 2.395 ( -0.000 -4.609 0.936) 4.703 2.424 ( -0.000 -2.478 0.119) 2.480 2.592 ( -0.000 0.227 2.631) 2.641 2.611 ( -0.000 -2.961 -0.800) 3.067 2.710 ( 0.000 4.924 -2.849) 5.689 2.715 ( 0.000 3.994 -4.119) 5.738 2.750 ( 0.000 1.141 0.430) 1.219 2.759 ( 0.000 -0.456 -1.086) 1.178 2.856 ( -0.000 -1.624 0.551) 1.715 2.878 ( -0.000 -6.948 -5.498) 8.860 3.019 ( 0.000 3.321 -9.735) 10.286 3.057 ( -0.000 -0.627 3.091) 3.154 3.171 ( -0.000 3.435 5.635) 6.599 3.236 ( 0.000 4.002 -5.772) 7.023 3.242 ( 0.000 4.685 2.631) 5.373 3.481 ( -0.000 -1.976 2.230) 2.979 3.624 ( -0.000 -1.353 -0.810) 1.577 3.684 ( -0.000 -3.214 1.915) 3.741 3.740 ( -0.000 -3.122 -0.689) 3.197 3.889 ( 0.000 -0.230 -1.020) 1.045 4.101 ( 0.000 5.765 -6.135) 8.418 4.213 ( 0.000 8.493 -5.409) 10.069 4.215 ( 0.000 6.269 -7.363) 9.670 4.471 ( -0.000 -2.818 4.207) 5.064 4.641 ( -0.000 -5.099 -2.367) 5.622 4.919 ( 0.000 1.290 0.434) 1.361 4.976 ( 0.000 0.950 -1.766) 2.005 5.058 ( -0.000 0.082 2.344) 2.345 5.108 ( -0.000 -0.279 0.044) 0.283 5.204 ( -0.000 -8.369 12.287) 14.866 5.444 ( -0.000 -21.120 5.324) 21.780 5.814 ( 0.000 0.357 0.217) 0.418 5.867 ( 0.000 -0.478 -1.568) 1.639 5.877 ( -0.000 -0.508 2.128) 2.188 5.974 ( -0.000 -4.386 -0.127) 4.388 10.379 ( -0.000 0.622 0.561) 0.837 10.411 ( 0.000 0.364 -0.678) 0.770 10.704 ( -0.000 -1.954 0.103) 1.957 10.711 ( -0.000 -2.001 -0.137) 2.006 11.381 ( 0.000 2.699 -1.763) 3.224 11.391 ( 0.000 0.702 -0.998) 1.220 11.454 ( 0.000 0.674 0.095) 0.681 11.457 ( -0.000 -0.098 0.015) 0.099 14.707 ( 0.000 0.755 0.297) 0.811 14.722 ( 0.000 0.572 -0.284) 0.639 15.092 ( -0.000 -0.556 0.042) 0.558 15.103 ( -0.000 -0.657 -0.373) 0.755 15.134 ( -0.000 -0.344 0.385) 0.516 15.143 ( -0.000 -0.494 0.115) 0.507 ======================= Grid point 69 (30/64) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.831 9.855 12.923) 16.273 1.089 ( -3.842 7.728 15.315) 17.579 1.426 ( -1.804 0.760 -3.842) 4.312 1.609 ( -0.440 -0.803 -0.052) 0.917 1.686 ( -0.270 2.717 -13.135) 13.416 1.697 ( -0.223 1.408 -5.088) 5.284 1.814 ( 2.611 1.405 -2.415) 3.824 1.889 ( -0.446 3.070 0.562) 3.153 1.993 ( -5.050 14.612 20.801) 25.917 2.236 ( 3.511 -2.680 0.094) 4.418 2.317 ( 4.810 2.449 0.211) 5.401 2.450 ( 1.480 -1.285 1.348) 2.379 2.471 ( 3.904 -3.342 -1.060) 5.248 2.514 ( -4.703 7.003 1.267) 8.530 2.593 ( 3.889 1.755 -1.242) 4.444 2.641 ( -0.313 0.130 -5.863) 5.872 2.714 ( 2.065 0.325 -0.512) 2.152 2.728 ( 2.749 2.434 -2.414) 4.394 2.822 ( -4.059 2.123 1.042) 4.698 2.846 ( -4.001 1.987 -0.155) 4.470 2.929 ( -5.360 -3.209 0.827) 6.302 3.001 ( -3.966 3.279 -6.759) 8.495 3.119 ( -3.213 -0.529 2.153) 3.904 3.186 ( 3.139 2.821 -0.371) 4.237 3.309 ( -5.254 1.959 -0.065) 5.608 3.368 ( -5.353 2.427 0.029) 5.878 3.480 ( 0.609 -1.198 3.724) 3.959 3.602 ( 0.405 -1.006 -2.370) 2.606 3.644 ( -0.024 -2.459 -1.956) 3.142 3.758 ( -4.065 -3.024 1.816) 5.382 3.919 ( -2.471 0.759 2.093) 3.326 4.070 ( -0.044 0.700 -5.784) 5.827 4.140 ( 6.425 8.902 -4.402) 11.829 4.354 ( -3.591 3.784 -1.305) 5.377 4.445 ( 0.944 -2.079 -0.279) 2.300 4.567 ( -0.540 -5.554 -2.080) 5.956 4.933 ( 0.974 1.114 0.893) 1.728 4.957 ( 2.192 0.048 -0.246) 2.207 5.074 ( -0.118 -0.714 1.319) 1.505 5.106 ( -0.049 -0.060 0.179) 0.195 5.135 ( 5.176 -9.275 6.567) 12.487 5.213 ( 6.823 -15.002 3.658) 16.882 5.815 ( 0.977 0.650 0.060) 1.175 5.855 ( 2.025 -0.067 -0.097) 2.029 5.887 ( -1.846 -1.090 0.267) 2.160 5.934 ( -0.379 -1.114 -0.287) 1.211 10.390 ( 0.097 0.712 0.390) 0.817 10.416 ( -0.608 0.817 -0.565) 1.165 10.677 ( 0.619 -2.342 0.013) 2.423 10.684 ( 0.428 -2.276 -0.020) 2.316 11.373 ( 0.777 1.361 -0.408) 1.619 11.413 ( -1.001 0.853 -1.096) 1.712 11.443 ( 0.372 -0.329 -0.026) 0.498 11.475 ( -1.040 -0.573 -0.231) 1.210 14.718 ( -0.090 0.866 0.280) 0.914 14.727 ( -0.020 0.692 -0.257) 0.739 15.081 ( 0.440 -0.714 -0.022) 0.839 15.096 ( -0.202 -0.677 -0.127) 0.718 15.133 ( -0.008 -0.415 0.202) 0.461 15.140 ( -0.227 -0.542 0.033) 0.589 ======================= Grid point 70 (31/64) ======================= q-point: ( 0.71 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -3.045 6.734 5.692) 9.329 1.280 ( 0.863 6.270 4.920) 8.016 1.471 ( -1.884 0.295 3.708) 4.170 1.568 ( 1.317 -0.728 -6.152) 6.333 1.656 ( -3.948 -0.854 -2.736) 4.878 1.674 ( 1.859 0.249 -0.953) 2.103 1.751 ( 2.348 0.261 -4.067) 4.704 1.892 ( 0.646 -3.709 0.566) 3.807 2.015 ( 10.934 -0.405 -3.426) 11.465 2.273 ( 3.524 2.972 0.983) 4.713 2.334 ( 1.635 6.683 1.524) 7.047 2.377 ( -2.200 1.510 10.324) 10.663 2.496 ( 1.669 2.781 -4.577) 5.610 2.528 ( -0.492 -0.260 -0.069) 0.561 2.641 ( 0.005 -0.573 -0.316) 0.654 2.663 ( -3.403 3.690 0.968) 5.112 2.692 ( -0.130 0.308 -0.952) 1.009 2.741 ( -3.837 5.320 -1.692) 6.774 2.888 ( -1.575 -2.276 1.627) 3.211 2.943 ( -3.654 4.349 2.144) 6.071 3.008 ( -3.145 -1.168 0.814) 3.453 3.068 ( -3.048 2.165 -3.233) 4.942 3.137 ( 1.179 -0.311 1.888) 2.247 3.171 ( 1.498 3.133 -0.836) 3.572 3.332 ( -2.158 -4.732 -2.099) 5.609 3.443 ( -0.191 -1.776 -0.052) 1.787 3.512 ( -0.650 4.835 2.117) 5.318 3.596 ( -2.376 1.979 -2.463) 3.953 3.636 ( -1.342 -0.608 0.478) 1.549 3.804 ( -4.208 -4.798 0.319) 6.389 3.976 ( -1.928 -1.616 0.337) 2.538 4.091 ( -3.946 3.096 -0.810) 5.080 4.103 ( 3.810 7.874 -1.999) 8.973 4.305 ( 4.444 -4.597 1.400) 6.545 4.460 ( -2.647 -2.927 -2.909) 4.902 4.549 ( -2.139 0.323 -0.567) 2.236 4.884 ( 3.843 -4.767 0.545) 6.147 4.894 ( 4.504 -1.489 1.084) 4.866 4.995 ( 4.985 -2.974 1.544) 6.006 5.055 ( 1.606 -5.227 0.925) 5.546 5.067 ( 0.078 -1.557 -0.278) 1.584 5.120 ( 0.118 1.497 0.248) 1.522 5.797 ( 2.443 0.414 0.286) 2.494 5.802 ( 2.368 0.986 -0.236) 2.576 5.922 ( -2.715 -1.307 -0.173) 3.018 5.953 ( -1.836 -0.258 0.028) 1.854 10.394 ( 0.218 0.362 0.004) 0.423 10.437 ( -0.823 1.122 -0.072) 1.393 10.647 ( 0.301 -1.741 -0.043) 1.768 10.658 ( 0.182 -1.703 0.047) 1.713 11.370 ( 0.668 0.618 -0.206) 0.933 11.424 ( -0.175 0.555 -0.370) 0.690 11.438 ( -0.381 -0.674 -0.035) 0.775 11.480 ( -0.768 -0.924 -0.076) 1.203 14.727 ( 0.120 0.545 0.129) 0.572 14.731 ( 0.047 0.558 -0.112) 0.571 15.069 ( 0.223 -0.345 -0.022) 0.412 15.094 ( -0.225 -0.476 0.007) 0.526 15.131 ( -0.124 -0.252 0.048) 0.285 15.139 ( -0.304 -0.552 -0.018) 0.630 ======================= Grid point 71 (32/64) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 10.656 3.514 0.000) 11.221 1.315 ( 2.217 1.721 0.000) 2.807 1.435 ( 3.481 -4.453 0.000) 5.652 1.499 ( 3.044 0.107 0.000) 3.046 1.668 ( -3.028 2.400 -0.000) 3.864 1.694 ( -0.649 -0.213 -0.000) 0.683 1.708 ( -0.347 0.021 -0.000) 0.348 1.831 ( 1.035 0.872 0.000) 1.353 1.922 ( -2.129 -4.789 -0.000) 5.241 2.221 ( 5.425 2.229 0.000) 5.865 2.367 ( 0.126 3.907 0.000) 3.909 2.380 ( 5.601 -0.883 0.000) 5.671 2.494 ( 1.614 -3.784 -0.000) 4.114 2.530 ( -3.071 -1.744 -0.000) 3.532 2.671 ( -2.697 0.890 -0.000) 2.840 2.681 ( 0.187 1.637 0.000) 1.648 2.733 ( -1.776 -1.764 -0.000) 2.503 2.819 ( 0.714 1.176 0.000) 1.376 2.901 ( -0.179 1.704 0.000) 1.714 2.998 ( 4.731 3.156 0.000) 5.687 3.020 ( 0.952 2.361 0.000) 2.546 3.049 ( 0.595 -2.000 -0.000) 2.086 3.146 ( -0.034 2.302 0.000) 2.303 3.208 ( -2.300 2.638 -0.000) 3.500 3.369 ( -5.337 -1.170 -0.000) 5.464 3.390 ( 1.654 -2.398 0.000) 2.913 3.588 ( -2.150 2.817 -0.000) 3.544 3.646 ( 1.677 1.146 0.000) 2.031 3.656 ( -2.028 2.601 -0.000) 3.298 3.831 ( -4.955 -5.066 -0.000) 7.086 3.963 ( -0.006 -3.632 -0.000) 3.632 4.129 ( 0.268 6.082 0.000) 6.088 4.210 ( -3.927 4.384 -0.000) 5.886 4.222 ( 1.823 -0.751 0.000) 1.972 4.437 ( -2.837 -5.715 -0.000) 6.380 4.600 ( -2.305 1.589 -0.000) 2.799 4.756 ( 4.159 -5.983 0.000) 7.287 4.833 ( 1.712 0.682 0.000) 1.843 4.938 ( 2.117 1.250 0.000) 2.459 5.015 ( 0.386 -1.764 -0.000) 1.805 5.051 ( -0.254 -1.829 -0.000) 1.847 5.129 ( 0.517 1.181 0.000) 1.290 5.774 ( 0.917 2.199 0.000) 2.383 5.788 ( 1.253 1.546 0.000) 1.990 5.937 ( -1.377 -3.002 -0.000) 3.303 5.975 ( -0.886 -0.482 -0.000) 1.009 10.390 ( 0.425 -0.005 0.000) 0.425 10.457 ( -0.276 0.737 0.000) 0.787 10.639 ( -0.827 -0.552 -0.000) 0.994 10.650 ( -0.642 -0.609 -0.000) 0.885 11.357 ( 0.856 -0.239 0.000) 0.889 11.428 ( -0.207 0.047 -0.000) 0.212 11.440 ( -0.406 -0.307 -0.000) 0.509 11.488 ( -1.018 -0.308 -0.000) 1.063 14.725 ( 0.466 0.054 0.000) 0.470 14.734 ( 0.168 0.225 0.000) 0.280 15.069 ( -0.236 0.249 -0.000) 0.343 15.096 ( -0.367 -0.012 -0.000) 0.367 15.132 ( -0.095 -0.148 -0.000) 0.175 15.139 ( -0.256 -0.508 -0.000) 0.568 ======================= Grid point 74 (33/64) ======================= q-point: ( 0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 8.793 0.000 12.652) 15.408 0.985 ( 11.876 0.000 10.995) 16.184 1.522 ( 5.139 0.000 16.314) 17.104 1.525 ( 0.407 -0.000 -4.846) 4.863 1.702 ( 3.053 0.000 3.917) 4.966 1.720 ( -1.635 -0.000 -3.519) 3.880 1.800 ( 1.226 -0.000 -5.930) 6.055 1.801 ( 2.410 -0.000 -2.243) 3.293 1.843 ( 9.057 0.000 3.890) 9.857 2.252 ( -7.145 -0.000 -1.897) 7.393 2.256 ( -6.584 -0.000 1.329) 6.717 2.322 ( -1.879 -0.000 -2.472) 3.105 2.332 ( 1.444 0.000 -0.517) 1.534 2.473 ( -0.153 0.000 3.616) 3.619 2.653 ( -1.100 -0.000 -1.107) 1.561 2.688 ( -0.171 -0.000 -4.515) 4.519 2.758 ( 1.394 -0.000 -1.922) 2.374 2.787 ( 0.941 -0.000 -4.358) 4.458 2.821 ( 4.390 0.000 1.197) 4.550 2.846 ( 5.911 0.000 -0.246) 5.916 3.009 ( -0.014 0.000 7.654) 7.654 3.060 ( 2.902 0.000 0.422) 2.932 3.169 ( 5.252 -0.000 -8.601) 10.078 3.185 ( 1.186 0.000 1.221) 1.702 3.346 ( -0.505 -0.000 -0.595) 0.780 3.377 ( 6.776 -0.000 -3.549) 7.649 3.460 ( -1.843 0.000 2.441) 3.059 3.640 ( -2.172 -0.000 -3.124) 3.805 3.769 ( -2.864 -0.000 -2.968) 4.124 3.782 ( 1.576 -0.000 -6.177) 6.375 3.892 ( 3.556 0.000 2.884) 4.578 4.101 ( -0.374 -0.000 -6.181) 6.192 4.143 ( 7.676 0.000 0.329) 7.683 4.333 ( 5.654 -0.000 -5.168) 7.660 4.451 ( -2.573 0.000 5.519) 6.089 4.609 ( -3.989 -0.000 -1.020) 4.118 4.906 ( -0.529 -0.000 -1.433) 1.528 4.950 ( -1.384 -0.000 -2.792) 3.116 5.041 ( -1.238 0.000 3.643) 3.847 5.078 ( -9.053 0.000 9.634) 13.220 5.116 ( 0.052 -0.000 -0.112) 0.123 5.206 ( -15.279 -0.000 7.184) 16.884 5.806 ( -0.879 -0.000 0.340) 0.942 5.849 ( -1.669 -0.000 -1.295) 2.113 5.880 ( 0.871 0.000 1.502) 1.736 5.951 ( 0.135 -0.000 -0.730) 0.742 10.379 ( 0.441 0.000 0.594) 0.740 10.422 ( 0.868 -0.000 -1.096) 1.398 10.696 ( -1.494 -0.000 0.058) 1.495 10.698 ( -1.742 -0.000 0.007) 1.742 11.344 ( 0.759 0.000 1.116) 1.350 11.412 ( 0.290 -0.000 -1.630) 1.655 11.456 ( 0.226 0.000 0.820) 0.851 11.501 ( 0.439 -0.000 -1.075) 1.161 14.707 ( 0.468 0.000 0.249) 0.530 14.721 ( 0.272 -0.000 -0.263) 0.378 15.091 ( -0.402 -0.000 0.056) 0.406 15.103 ( -0.334 -0.000 -0.460) 0.568 15.138 ( -0.030 0.000 0.390) 0.391 15.145 ( -0.158 0.000 0.159) 0.224 ======================= Grid point 76 (34/64) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 0.000 7.415 15.284) 16.988 1.102 ( -0.000 7.374 12.230) 14.281 1.336 ( -0.000 3.306 -5.368) 6.304 1.491 ( -0.000 6.407 -17.098) 18.259 1.632 ( -0.000 -1.193 0.491) 1.289 1.654 ( -0.000 -0.743 -2.545) 2.652 1.832 ( 0.000 2.253 0.420) 2.292 1.840 ( 0.000 3.542 -0.584) 3.590 2.022 ( 0.000 7.637 29.331) 30.309 2.286 ( -0.000 -2.145 -3.936) 4.483 2.369 ( -0.000 6.282 1.356) 6.427 2.405 ( -0.000 0.927 -0.313) 0.979 2.436 ( -0.000 -3.453 1.228) 3.665 2.546 ( -0.000 -2.289 -12.495) 12.703 2.627 ( -0.000 0.240 2.107) 2.121 2.658 ( -0.000 4.689 -2.622) 5.372 2.676 ( -0.000 5.336 -1.399) 5.517 2.696 ( -0.000 3.928 -6.289) 7.415 2.755 ( -0.000 0.805 0.355) 0.880 2.767 ( -0.000 0.126 -2.135) 2.139 2.878 ( -0.000 -4.033 1.943) 4.477 2.914 ( -0.000 -3.164 -3.220) 4.514 3.111 ( -0.000 0.499 3.826) 3.858 3.168 ( -0.000 2.299 -3.424) 4.124 3.244 ( -0.000 5.295 2.817) 5.998 3.264 ( -0.000 5.988 0.184) 5.990 3.526 ( 0.000 -1.304 3.649) 3.875 3.587 ( 0.000 -1.048 -3.795) 3.937 3.709 ( 0.000 -3.514 1.641) 3.878 3.730 ( -0.000 -3.560 -0.949) 3.684 3.927 ( -0.000 -0.762 5.036) 5.094 4.013 ( -0.000 1.435 -5.661) 5.840 4.139 ( -0.000 9.009 -2.343) 9.309 4.145 ( -0.000 9.555 -2.929) 9.994 4.537 ( 0.000 -4.882 4.145) 6.405 4.595 ( -0.000 -5.488 -3.480) 6.499 4.931 ( 0.000 1.989 1.090) 2.268 4.951 ( 0.000 1.903 -1.519) 2.435 5.085 ( 0.000 0.181 1.424) 1.436 5.102 ( 0.000 -0.114 -0.766) 0.774 5.368 ( 0.000 -12.250 8.580) 14.956 5.457 ( -0.000 -15.903 -2.869) 16.160 5.823 ( 0.000 0.330 0.992) 1.045 5.843 ( 0.000 -0.039 -1.540) 1.541 5.914 ( 0.000 -1.340 2.576) 2.903 5.953 ( -0.000 -2.902 -2.278) 3.689 10.389 ( -0.000 0.512 0.698) 0.865 10.400 ( -0.000 0.392 -0.726) 0.825 10.706 ( 0.000 -1.969 0.144) 1.974 10.709 ( 0.000 -1.984 -0.159) 1.990 11.368 ( 0.000 1.786 -0.026) 1.786 11.376 ( -0.000 1.089 -0.866) 1.391 11.456 ( -0.000 0.123 0.130) 0.179 11.457 ( 0.000 -0.151 -0.006) 0.151 14.712 ( -0.000 0.706 0.365) 0.795 14.717 ( -0.000 0.641 -0.360) 0.735 15.094 ( -0.000 -0.544 0.175) 0.571 15.098 ( 0.000 -0.575 -0.301) 0.649 15.140 ( -0.000 -0.462 0.292) 0.546 15.143 ( -0.000 -0.518 -0.090) 0.526 ======================= Grid point 77 (35/64) ======================= q-point: ( 0.71 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 1.496 5.166 0.000) 5.379 1.227 ( -1.401 9.009 0.000) 9.117 1.432 ( -3.251 2.632 -0.000) 4.183 1.477 ( -4.540 2.895 -0.000) 5.384 1.610 ( 0.617 -0.563 0.000) 0.836 1.658 ( -1.088 0.697 -0.000) 1.292 1.801 ( 3.780 0.507 0.000) 3.814 1.892 ( -1.351 1.678 -0.000) 2.154 2.187 ( 4.253 0.059 0.000) 4.253 2.263 ( -0.950 3.707 0.000) 3.827 2.357 ( 4.697 3.740 0.000) 6.004 2.421 ( 0.332 6.064 0.000) 6.073 2.468 ( 7.275 -5.932 0.000) 9.387 2.528 ( -5.316 -1.149 -0.000) 5.439 2.555 ( -4.464 9.436 0.000) 10.439 2.580 ( 5.377 3.030 0.000) 6.172 2.697 ( 3.889 4.293 0.000) 5.792 2.717 ( 0.936 -1.075 0.000) 1.425 2.840 ( -5.444 4.348 -0.000) 6.967 2.842 ( -4.495 2.896 -0.000) 5.347 2.922 ( -4.602 1.358 -0.000) 4.798 2.939 ( -7.663 -4.555 -0.000) 8.914 3.153 ( -1.241 -1.065 -0.000) 1.635 3.165 ( 0.911 3.760 0.000) 3.869 3.314 ( -3.367 -0.392 -0.000) 3.390 3.371 ( -3.605 4.657 -0.000) 5.889 3.538 ( -0.161 -0.320 -0.000) 0.358 3.555 ( 0.952 0.015 0.000) 0.952 3.630 ( 1.543 -1.758 0.000) 2.339 3.773 ( -4.694 -3.464 -0.000) 5.834 3.969 ( -1.012 -1.559 -0.000) 1.859 3.995 ( -2.516 1.668 -0.000) 3.019 4.105 ( 6.684 9.756 0.000) 11.826 4.340 ( -6.325 6.797 -0.000) 9.284 4.449 ( 4.089 -6.948 -0.000) 8.062 4.547 ( -1.532 -4.929 -0.000) 5.161 4.944 ( 1.569 1.047 0.000) 1.887 4.950 ( 1.310 1.395 0.000) 1.913 5.082 ( 0.525 -0.861 -0.000) 1.008 5.106 ( -0.364 0.834 0.000) 0.910 5.201 ( 6.984 -13.177 -0.000) 14.914 5.229 ( 5.569 -13.793 -0.000) 14.874 5.816 ( 1.120 0.629 0.000) 1.285 5.854 ( 1.177 0.152 0.000) 1.187 5.891 ( -0.514 -1.794 -0.000) 1.866 5.930 ( -0.877 -0.581 -0.000) 1.052 10.393 ( 0.272 0.491 0.000) 0.562 10.411 ( -0.734 1.045 -0.000) 1.277 10.678 ( 0.677 -2.367 -0.000) 2.461 10.684 ( 0.356 -2.253 -0.000) 2.281 11.370 ( 0.524 1.069 0.000) 1.191 11.403 ( -1.003 1.180 -0.000) 1.549 11.443 ( 0.304 -0.553 -0.000) 0.631 11.473 ( -0.982 -0.579 -0.000) 1.140 14.722 ( -0.031 0.768 0.000) 0.768 14.723 ( -0.078 0.804 0.000) 0.808 15.081 ( 0.478 -0.723 0.000) 0.866 15.095 ( -0.260 -0.608 -0.000) 0.661 15.134 ( 0.047 -0.486 -0.000) 0.488 15.140 ( -0.250 -0.563 -0.000) 0.616 ======================= Grid point 82 (36/64) ======================= q-point: ( 0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 7.766 -1.799 5.862) 9.895 1.178 ( 4.061 -1.186 -0.856) 4.316 1.525 ( 2.002 1.559 4.816) 5.444 1.593 ( 0.738 -0.491 1.050) 1.374 1.680 ( -0.081 0.583 -0.719) 0.930 1.760 ( -0.187 2.981 0.300) 3.002 1.787 ( 3.532 0.373 -4.170) 5.478 1.872 ( 3.381 -3.561 2.276) 5.412 1.978 ( -6.604 7.702 -3.874) 10.860 2.146 ( -0.921 -7.146 2.747) 7.711 2.203 ( 1.168 -3.572 6.525) 7.530 2.322 ( 4.311 3.822 -0.063) 5.762 2.425 ( 3.500 -6.712 0.581) 7.592 2.519 ( 1.977 1.207 3.926) 4.559 2.608 ( -0.181 -1.566 -4.444) 4.716 2.664 ( -0.156 -1.665 -2.242) 2.797 2.725 ( 2.112 4.372 -2.886) 5.648 2.788 ( 2.107 -1.198 -5.005) 5.561 2.908 ( 2.389 1.215 1.019) 2.867 2.964 ( 3.940 -1.682 0.407) 4.303 3.022 ( -2.441 0.093 5.057) 5.617 3.083 ( -1.656 -0.240 -0.749) 1.833 3.158 ( -0.520 3.554 1.423) 3.863 3.218 ( 1.011 3.459 -1.463) 3.889 3.319 ( 0.781 -1.982 -1.554) 2.637 3.413 ( -1.771 -5.137 -5.408) 7.667 3.480 ( 2.389 -0.328 1.723) 2.964 3.580 ( -0.391 -0.214 -2.598) 2.636 3.697 ( -1.745 2.024 -3.697) 4.561 3.770 ( -2.008 -5.219 -3.737) 6.725 3.996 ( 4.004 0.148 3.695) 5.451 4.090 ( 2.485 -0.504 -1.146) 2.782 4.225 ( 5.820 7.540 2.369) 9.815 4.379 ( -1.744 3.113 2.436) 4.320 4.457 ( 1.737 -4.223 -0.926) 4.660 4.551 ( -2.421 -2.297 -0.980) 3.478 4.859 ( -3.864 2.315 -0.521) 4.534 4.895 ( -1.876 -0.493 -1.050) 2.206 4.962 ( -7.766 3.089 4.975) 9.726 5.049 ( -5.518 -0.681 1.421) 5.739 5.062 ( -0.215 -0.536 1.922) 2.007 5.114 ( 0.108 0.404 -1.191) 1.262 5.788 ( -0.453 1.251 0.093) 1.334 5.800 ( -1.013 2.307 -0.396) 2.551 5.924 ( 0.699 -2.630 0.929) 2.875 5.957 ( 0.547 -0.917 -0.925) 1.413 10.394 ( 0.594 0.152 0.664) 0.904 10.430 ( 0.757 -0.408 -1.065) 1.369 10.664 ( -1.592 0.405 0.025) 1.643 10.668 ( -1.602 0.093 0.060) 1.605 11.368 ( 0.992 0.332 1.078) 1.502 11.412 ( 0.576 -0.610 -0.890) 1.223 11.461 ( -0.237 0.470 0.769) 0.932 11.493 ( -0.466 -0.158 -0.598) 0.774 14.719 ( 0.501 -0.126 0.194) 0.552 14.726 ( 0.354 -0.093 -0.213) 0.424 15.080 ( -0.435 0.650 0.031) 0.782 15.096 ( -0.394 -0.339 -0.255) 0.579 15.137 ( -0.172 0.277 0.176) 0.370 15.145 ( -0.201 -0.263 0.119) 0.351 ======================= Grid point 83 (37/64) ======================= q-point: ( 0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 2.950 0.000 12.851) 13.186 1.100 ( 3.453 0.000 0.733) 3.530 1.461 ( 7.228 -0.000 -0.195) 7.231 1.545 ( 4.966 -0.000 -7.371) 8.888 1.670 ( 2.412 -0.000 -2.044) 3.161 1.672 ( -0.031 0.000 -1.766) 1.766 1.795 ( 0.227 0.000 0.605) 0.646 1.795 ( 1.207 -0.000 0.267) 1.237 2.121 ( 6.606 0.000 22.763) 23.703 2.227 ( -9.886 0.000 -1.240) 9.964 2.259 ( -8.634 -0.000 2.485) 8.984 2.313 ( 1.643 0.000 0.611) 1.753 2.323 ( 1.513 -0.000 -0.680) 1.659 2.503 ( 1.896 -0.000 -11.386) 11.543 2.564 ( -1.294 0.000 -2.270) 2.613 2.621 ( -0.154 -0.000 -4.447) 4.450 2.711 ( 1.452 -0.000 -0.982) 1.753 2.726 ( 1.096 0.000 -1.947) 2.234 2.839 ( 5.027 0.000 1.010) 5.127 2.849 ( 6.008 -0.000 -0.164) 6.010 3.059 ( 3.730 0.000 -0.042) 3.730 3.076 ( 5.779 -0.000 -3.011) 6.516 3.137 ( 1.229 -0.000 8.201) 8.293 3.210 ( 1.165 0.000 0.322) 1.209 3.309 ( 0.881 -0.000 -2.987) 3.114 3.320 ( 3.058 0.000 -3.329) 4.521 3.510 ( -1.336 0.000 3.888) 4.111 3.574 ( -1.634 0.000 -4.457) 4.747 3.715 ( -0.122 -0.000 -1.911) 1.915 3.723 ( -2.089 0.000 -2.435) 3.208 3.957 ( 3.686 -0.000 4.690) 5.965 4.025 ( 2.208 0.000 -4.270) 4.807 4.184 ( 7.704 0.000 4.178) 8.764 4.256 ( 6.917 -0.000 -4.990) 8.529 4.528 ( -3.103 -0.000 4.392) 5.378 4.582 ( -3.632 0.000 -2.614) 4.475 4.896 ( -0.902 -0.000 0.163) 0.916 4.912 ( -1.111 0.000 -1.944) 2.239 5.078 ( -0.205 -0.000 2.006) 2.016 5.104 ( 0.007 0.000 -1.318) 1.318 5.209 ( -12.900 -0.000 6.312) 14.361 5.260 ( -15.266 -0.000 -0.128) 15.267 5.814 ( -1.029 -0.000 0.766) 1.282 5.829 ( -1.350 0.000 -1.188) 1.798 5.906 ( 0.503 -0.000 1.813) 1.881 5.933 ( 0.128 -0.000 -1.562) 1.567 10.391 ( 0.505 -0.000 0.857) 0.994 10.405 ( 0.655 0.000 -1.053) 1.240 10.697 ( -1.552 -0.000 0.062) 1.553 10.698 ( -1.636 0.000 -0.035) 1.637 11.363 ( 0.877 0.000 1.400) 1.652 11.386 ( 0.747 -0.000 -1.614) 1.779 11.471 ( 0.356 -0.000 0.992) 1.054 11.486 ( 0.505 0.000 -0.997) 1.118 14.712 ( 0.401 0.000 0.316) 0.511 14.717 ( 0.331 -0.000 -0.322) 0.462 15.093 ( -0.369 0.000 0.209) 0.424 15.097 ( -0.346 -0.000 -0.364) 0.502 15.143 ( -0.100 -0.000 0.293) 0.310 15.146 ( -0.144 0.000 -0.072) 0.161 ======================= Grid point 90 (38/64) ======================= q-point: ( 0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -3.340 5.153 -1.761) 6.388 1.266 ( 4.132 -3.722 -0.426) 5.577 1.521 ( -5.311 9.153 7.141) 12.766 1.616 ( -0.408 3.048 -2.942) 4.255 1.670 ( -2.233 0.610 0.923) 2.492 1.720 ( 3.595 3.195 -1.376) 5.003 1.777 ( 4.285 -0.165 2.140) 4.793 1.858 ( 4.415 4.605 -7.555) 9.889 2.016 ( 5.724 -2.704 3.779) 7.373 2.133 ( -4.781 -9.868 -2.477) 11.242 2.256 ( 1.314 4.181 -0.925) 4.480 2.437 ( 4.441 1.611 6.001) 7.638 2.562 ( 1.802 -5.424 2.915) 6.415 2.574 ( 2.708 1.642 2.588) 4.090 2.624 ( 1.810 -4.163 -4.006) 6.055 2.675 ( -1.406 -0.110 2.079) 2.513 2.705 ( 0.049 1.221 0.347) 1.271 2.781 ( 2.276 1.352 -6.091) 6.641 2.846 ( -3.527 3.982 0.086) 5.320 2.964 ( -6.268 0.255 -0.406) 6.286 3.013 ( -0.464 2.421 2.559) 3.553 3.065 ( -0.536 0.012 -2.254) 2.317 3.109 ( -3.678 1.009 0.036) 3.814 3.160 ( -0.929 -2.123 -0.781) 2.446 3.365 ( 2.065 -2.396 1.220) 3.390 3.415 ( 0.259 -1.201 -0.744) 1.436 3.509 ( 0.042 -0.792 -2.887) 2.994 3.613 ( 0.160 -1.845 0.205) 1.864 3.625 ( 0.198 -1.345 -1.313) 1.890 3.757 ( -4.272 -7.627 -1.588) 8.885 4.053 ( 2.219 2.664 1.423) 3.748 4.159 ( 2.507 -2.697 0.953) 3.804 4.230 ( 2.007 9.010 0.773) 9.263 4.326 ( 0.928 5.574 3.967) 6.904 4.532 ( 1.091 -5.502 -0.633) 5.645 4.544 ( -0.089 -1.871 -1.361) 2.315 4.790 ( -0.560 0.667 -0.444) 0.977 4.826 ( -5.280 2.652 0.647) 5.944 4.898 ( 1.175 0.436 -0.258) 1.279 5.008 ( -2.248 -1.471 -0.181) 2.692 5.079 ( -0.007 -0.527 1.295) 1.399 5.100 ( 0.029 0.500 -1.315) 1.407 5.774 ( 0.622 1.361 -0.020) 1.497 5.781 ( 1.339 1.866 -0.088) 2.298 5.953 ( -0.862 -2.029 0.600) 2.284 5.963 ( -0.736 -1.373 -0.528) 1.645 10.400 ( 0.251 0.824 0.180) 0.880 10.440 ( 0.352 -0.723 -0.265) 0.847 10.644 ( -0.657 -0.432 0.035) 0.787 10.648 ( -0.892 -0.559 -0.008) 1.053 11.382 ( 0.919 1.259 0.314) 1.590 11.429 ( 0.898 -0.709 -0.012) 1.145 11.452 ( -0.470 0.595 0.243) 0.796 11.486 ( -0.477 -0.726 -0.056) 0.870 14.726 ( 0.228 0.247 0.017) 0.337 14.732 ( 0.364 -0.014 -0.032) 0.365 15.069 ( -0.131 0.307 0.009) 0.334 15.092 ( -0.348 -0.424 -0.060) 0.552 15.132 ( -0.231 0.048 0.012) 0.236 15.144 ( -0.308 -0.261 0.052) 0.407 ======================= Grid point 91 (39/64) ======================= q-point: (-0.57 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.060 -0.196 -0.000) 0.205 1.131 ( 4.447 -3.403 0.000) 5.600 1.579 ( 2.154 1.178 0.000) 2.455 1.616 ( 3.785 -2.616 0.000) 4.601 1.690 ( 3.765 1.605 0.000) 4.093 1.695 ( 4.267 1.303 0.000) 4.461 1.783 ( 3.015 4.485 0.000) 5.404 1.883 ( 2.530 -3.586 0.000) 4.388 1.928 ( -11.068 9.286 -0.000) 14.448 2.140 ( -8.736 -10.343 -0.000) 13.539 2.284 ( 1.196 5.518 0.000) 5.646 2.409 ( 6.550 4.295 0.000) 7.833 2.433 ( 2.198 -9.074 -0.000) 9.337 2.512 ( 5.671 -6.332 0.000) 8.501 2.563 ( 1.944 2.303 0.000) 3.014 2.640 ( 1.720 -4.270 -0.000) 4.603 2.699 ( 1.452 2.971 0.000) 3.307 2.733 ( 0.210 -0.075 0.000) 0.223 2.917 ( 1.850 1.600 0.000) 2.446 2.966 ( 5.485 -2.754 0.000) 6.137 3.063 ( -2.304 0.483 -0.000) 2.354 3.073 ( -4.241 -0.205 -0.000) 4.246 3.189 ( 1.845 6.422 0.000) 6.682 3.200 ( 0.314 6.281 0.000) 6.289 3.329 ( -2.266 -5.152 -0.000) 5.628 3.331 ( 1.446 -7.585 -0.000) 7.722 3.510 ( 0.030 2.578 0.000) 2.578 3.552 ( 1.452 -1.948 0.000) 2.430 3.663 ( -1.443 1.810 -0.000) 2.314 3.738 ( -2.237 -6.170 -0.000) 6.563 4.031 ( 3.724 2.593 0.000) 4.538 4.080 ( 3.951 -2.574 0.000) 4.715 4.246 ( 5.980 8.912 0.000) 10.733 4.409 ( 4.894 -7.129 0.000) 8.647 4.438 ( -3.698 6.618 0.000) 7.581 4.544 ( -2.613 -3.702 -0.000) 4.531 4.853 ( -3.698 1.990 -0.000) 4.199 4.885 ( -1.405 -1.089 -0.000) 1.778 5.004 ( -9.449 4.442 -0.000) 10.441 5.060 ( -6.936 -1.189 -0.000) 7.037 5.090 ( -0.168 0.022 -0.000) 0.170 5.091 ( 0.029 0.044 0.000) 0.052 5.790 ( -0.639 1.693 0.000) 1.810 5.796 ( -0.919 1.465 -0.000) 1.729 5.939 ( 0.805 -1.521 -0.000) 1.721 5.942 ( 0.574 -1.665 -0.000) 1.761 10.402 ( 0.567 0.699 0.000) 0.900 10.418 ( 0.814 -1.004 0.000) 1.293 10.665 ( -1.558 0.454 -0.000) 1.623 10.669 ( -1.627 0.055 -0.000) 1.628 11.379 ( 0.886 1.038 0.000) 1.365 11.402 ( 0.962 -1.237 0.000) 1.567 11.469 ( -0.264 1.051 0.000) 1.084 11.487 ( -0.321 -0.687 -0.000) 0.759 14.721 ( 0.394 -0.045 0.000) 0.396 14.723 ( 0.455 -0.179 0.000) 0.489 15.080 ( -0.418 0.768 0.000) 0.874 15.094 ( -0.387 -0.510 -0.000) 0.640 15.138 ( -0.223 0.364 0.000) 0.427 15.145 ( -0.190 -0.286 -0.000) 0.343 ======================= Grid point 98 (40/64) ======================= q-point: ( 0.29 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -6.009 11.601 0.000) 13.065 1.121 ( -10.359 16.695 -0.000) 19.648 1.483 ( 1.040 -3.741 -0.000) 3.882 1.556 ( -1.600 9.923 0.000) 10.051 1.657 ( -2.591 7.543 0.000) 7.976 1.710 ( 1.864 -2.927 0.000) 3.470 1.831 ( 4.210 3.614 0.000) 5.549 1.936 ( 8.010 -0.361 0.000) 8.018 2.146 ( 6.122 1.872 0.000) 6.402 2.150 ( -0.827 -5.005 -0.000) 5.073 2.232 ( 0.443 0.716 0.000) 0.842 2.495 ( -0.033 0.519 0.000) 0.520 2.526 ( -6.382 -1.683 -0.000) 6.600 2.574 ( -5.048 6.421 -0.000) 8.167 2.603 ( 3.015 4.492 0.000) 5.410 2.694 ( -0.499 -0.106 -0.000) 0.511 2.748 ( 3.369 -2.682 0.000) 4.306 2.748 ( 1.262 1.717 0.000) 2.131 2.850 ( 4.249 -2.319 0.000) 4.840 2.878 ( -2.336 0.605 -0.000) 2.413 2.957 ( -3.015 0.850 -0.000) 3.133 2.990 ( -2.576 3.778 -0.000) 4.573 3.059 ( -4.035 -1.977 -0.000) 4.493 3.179 ( -3.573 -4.348 -0.000) 5.627 3.390 ( -1.029 1.346 -0.000) 1.694 3.443 ( 1.350 -3.322 -0.000) 3.586 3.462 ( -4.480 -0.460 -0.000) 4.504 3.589 ( -1.324 -0.494 -0.000) 1.413 3.691 ( -0.398 -2.991 -0.000) 3.017 3.767 ( -4.246 -11.331 -0.000) 12.100 4.044 ( 0.053 4.297 0.000) 4.297 4.197 ( 3.347 4.719 0.000) 5.786 4.230 ( 2.276 -3.374 0.000) 4.070 4.345 ( 5.063 5.517 0.000) 7.488 4.562 ( 0.203 -3.389 -0.000) 3.395 4.615 ( 3.224 -4.599 0.000) 5.617 4.722 ( -3.074 3.963 -0.000) 5.015 4.809 ( 1.898 -1.115 0.000) 2.201 4.937 ( 2.466 -1.185 0.000) 2.735 4.980 ( -2.191 -0.518 -0.000) 2.252 5.080 ( -0.212 1.085 0.000) 1.105 5.096 ( 0.084 -0.423 -0.000) 0.432 5.787 ( 1.727 0.350 0.000) 1.762 5.808 ( 3.336 1.131 0.000) 3.522 5.935 ( -3.031 -1.078 -0.000) 3.217 5.950 ( -1.737 -0.888 -0.000) 1.951 10.392 ( -0.078 1.084 0.000) 1.086 10.445 ( -0.324 -0.185 -0.000) 0.373 10.652 ( 0.070 -1.666 -0.000) 1.667 10.653 ( 0.419 -1.682 -0.000) 1.733 11.384 ( 1.026 1.676 0.000) 1.965 11.438 ( -0.536 -0.172 -0.000) 0.563 11.451 ( 0.918 0.251 0.000) 0.952 11.490 ( -0.216 -1.206 -0.000) 1.225 14.722 ( -0.051 0.731 0.000) 0.733 14.735 ( 0.187 0.309 0.000) 0.361 15.071 ( 0.265 -0.374 0.000) 0.459 15.093 ( -0.139 -0.723 -0.000) 0.736 15.128 ( -0.237 -0.137 -0.000) 0.273 15.140 ( -0.376 -0.269 -0.000) 0.462 ======================= Grid point 105 (41/64) ======================= q-point: ( 0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 17.905 0.000) 17.905 0.917 ( 0.000 22.391 0.000) 22.391 1.432 ( 0.000 32.263 0.000) 32.263 1.472 ( -0.000 -3.714 -0.000) 3.714 1.588 ( -0.000 -0.120 -0.000) 0.120 1.764 ( -0.000 -3.073 -0.000) 3.073 1.962 ( 0.000 5.622 0.000) 5.622 2.075 ( 0.000 3.301 0.000) 3.301 2.153 ( -0.000 -13.887 -0.000) 13.887 2.300 ( 0.000 5.868 0.000) 5.868 2.326 ( 0.000 2.833 0.000) 2.833 2.333 ( 0.000 10.445 0.000) 10.445 2.475 ( 0.000 0.753 0.000) 0.753 2.558 ( 0.000 4.024 0.000) 4.024 2.567 ( -0.000 -4.324 -0.000) 4.324 2.728 ( -0.000 -3.231 -0.000) 3.231 2.745 ( 0.000 0.284 0.000) 0.284 2.847 ( -0.000 -4.049 -0.000) 4.049 2.899 ( -0.000 -6.143 -0.000) 6.143 2.900 ( 0.000 5.762 0.000) 5.762 2.914 ( 0.000 3.191 0.000) 3.191 2.929 ( -0.000 -1.121 -0.000) 1.121 2.999 ( -0.000 -0.399 -0.000) 0.399 3.126 ( 0.000 1.196 0.000) 1.196 3.196 ( 0.000 4.374 0.000) 4.374 3.394 ( -0.000 -1.922 -0.000) 1.922 3.407 ( -0.000 -3.022 -0.000) 3.022 3.583 ( -0.000 -0.421 -0.000) 0.421 3.588 ( -0.000 -3.910 -0.000) 3.910 3.704 ( -0.000 -4.156 -0.000) 4.156 4.049 ( 0.000 5.878 0.000) 5.878 4.233 ( -0.000 -1.426 -0.000) 1.426 4.288 ( -0.000 -3.509 -0.000) 3.509 4.554 ( 0.000 0.425 0.000) 0.425 4.558 ( -0.000 -7.353 -0.000) 7.353 4.648 ( 0.000 5.951 0.000) 5.951 4.691 ( -0.000 -5.629 -0.000) 5.629 4.867 ( -0.000 -1.286 -0.000) 1.286 4.917 ( 0.000 0.125 0.000) 0.125 4.989 ( -0.000 -1.874 -0.000) 1.874 5.077 ( 0.000 1.534 0.000) 1.534 5.100 ( 0.000 0.320 0.000) 0.320 5.827 ( 0.000 0.316 0.000) 0.316 5.841 ( 0.000 0.913 0.000) 0.913 5.897 ( -0.000 -1.454 -0.000) 1.454 5.908 ( -0.000 -0.441 -0.000) 0.441 10.390 ( 0.000 1.286 0.000) 1.286 10.435 ( 0.000 0.319 0.000) 0.319 10.657 ( -0.000 -2.468 -0.000) 2.468 10.664 ( -0.000 -2.673 -0.000) 2.673 11.410 ( 0.000 0.123 0.000) 0.123 11.426 ( -0.000 -0.404 -0.000) 0.404 11.471 ( 0.000 0.579 0.000) 0.579 11.488 ( -0.000 -0.371 -0.000) 0.371 14.721 ( 0.000 1.113 0.000) 1.113 14.739 ( 0.000 0.600 0.000) 0.600 15.078 ( -0.000 -0.745 -0.000) 0.745 15.090 ( -0.000 -1.121 -0.000) 1.121 15.123 ( -0.000 -0.197 -0.000) 0.197 15.130 ( -0.000 -0.456 -0.000) 0.456 ======================= Grid point 106 (42/64) ======================= q-point: ( 0.43 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -0.218 14.983 2.917) 15.266 1.166 ( -4.551 18.203 0.091) 18.764 1.437 ( -0.798 -2.775 -1.722) 3.362 1.594 ( -0.233 0.878 0.645) 1.114 1.711 ( 1.403 -2.562 -0.462) 2.958 1.801 ( -2.311 22.387 8.227) 23.962 1.945 ( 3.925 -1.375 -0.302) 4.170 1.999 ( 2.433 -7.901 -6.188) 10.327 2.049 ( 2.341 -2.126 -2.229) 3.869 2.256 ( 5.880 2.996 -3.930) 7.681 2.355 ( 3.608 4.863 4.715) 7.674 2.436 ( -1.700 1.422 -0.417) 2.255 2.481 ( 1.205 0.580 -0.663) 1.493 2.549 ( -5.149 4.786 0.883) 7.085 2.643 ( -2.924 -1.332 -0.397) 3.238 2.672 ( 1.501 -2.938 1.463) 3.608 2.757 ( -0.139 1.519 -0.255) 1.547 2.806 ( 1.213 -0.395 -2.172) 2.519 2.868 ( -0.520 0.720 0.747) 1.160 2.877 ( 2.234 -2.655 -0.547) 3.513 2.949 ( -1.976 0.226 -2.831) 3.459 2.992 ( -2.293 2.323 1.650) 3.657 3.025 ( 3.617 0.787 4.789) 6.053 3.059 ( -4.100 -2.009 1.432) 4.785 3.349 ( -6.079 -0.919 -1.684) 6.375 3.393 ( -0.559 0.965 0.621) 1.277 3.415 ( -3.839 -1.617 1.920) 4.587 3.567 ( -2.395 -4.313 -0.520) 4.961 3.588 ( -1.066 -1.225 1.602) 2.281 3.672 ( -0.165 -3.933 -0.072) 3.937 4.095 ( 0.949 6.551 -2.772) 7.176 4.221 ( -0.754 0.779 -2.358) 2.596 4.234 ( 1.944 -3.049 -0.389) 3.637 4.483 ( 0.356 -5.461 -2.140) 5.876 4.499 ( 3.996 1.325 -1.265) 4.396 4.610 ( 0.882 -2.050 -2.607) 3.432 4.739 ( -0.515 1.725 4.531) 4.875 4.840 ( 1.951 -1.883 1.721) 3.212 4.941 ( -1.701 -0.541 0.920) 2.008 4.960 ( 1.295 -1.472 0.438) 2.009 5.087 ( 0.439 0.697 -0.382) 0.908 5.103 ( 0.114 0.501 0.766) 0.922 5.828 ( 1.946 1.012 0.129) 2.197 5.859 ( -1.580 0.640 -0.051) 1.705 5.879 ( 1.099 -0.922 -0.228) 1.452 5.907 ( -1.880 -1.288 0.121) 2.282 10.403 ( -0.004 1.322 0.046) 1.323 10.438 ( -0.261 -0.098 -0.108) 0.299 10.634 ( 0.029 -1.829 -0.023) 1.830 10.639 ( 0.112 -2.015 0.011) 2.018 11.410 ( 0.303 0.717 -0.035) 0.780 11.426 ( -0.481 -0.317 -0.076) 0.581 11.467 ( 0.698 0.219 -0.572) 0.929 11.478 ( 0.242 -0.567 -0.485) 0.784 14.731 ( 0.076 0.894 0.051) 0.899 14.742 ( 0.186 0.367 -0.019) 0.412 15.071 ( 0.129 -0.404 -0.023) 0.425 15.082 ( -0.194 -0.867 0.009) 0.888 15.123 ( -0.196 -0.136 0.031) 0.240 15.129 ( -0.365 -0.423 -0.008) 0.559 ======================= Grid point 107 (43/64) ======================= q-point: ( 0.57 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.408 9.243 3.846) 10.019 1.306 ( 2.235 -2.508 4.306) 5.462 1.492 ( -4.169 11.978 -5.347) 13.764 1.633 ( -2.375 2.981 1.332) 4.038 1.647 ( 1.738 -3.076 -1.022) 3.678 1.803 ( 2.192 -8.227 -7.941) 11.643 1.844 ( 6.243 2.378 -2.404) 7.100 1.904 ( 1.680 -6.653 -2.547) 7.319 2.059 ( 3.258 7.684 6.844) 10.793 2.161 ( 6.015 -0.529 4.445) 7.498 2.338 ( 3.957 2.861 -3.644) 6.092 2.444 ( 1.088 0.570 -1.202) 1.718 2.515 ( -2.028 1.349 1.027) 2.643 2.613 ( -2.239 -2.978 3.325) 4.994 2.651 ( 1.260 1.548 -1.930) 2.776 2.677 ( 2.405 -1.655 2.670) 3.956 2.720 ( 4.465 0.884 -4.116) 6.137 2.804 ( -3.011 1.869 -3.048) 4.674 2.851 ( -4.014 3.467 1.426) 5.492 2.897 ( -0.922 -1.247 2.281) 2.758 2.995 ( -1.696 2.589 0.661) 3.165 3.053 ( -0.992 -0.271 2.708) 2.897 3.078 ( -3.291 0.262 3.727) 4.979 3.093 ( -3.164 -4.396 1.489) 5.617 3.348 ( -0.940 -1.710 -3.130) 3.689 3.419 ( 0.061 1.087 -1.047) 1.510 3.519 ( -2.905 0.928 4.960) 5.823 3.591 ( -3.119 -0.571 1.050) 3.340 3.598 ( -0.790 -3.798 0.305) 3.891 3.653 ( -1.920 -2.594 3.240) 4.573 4.087 ( 1.891 2.218 -4.033) 4.976 4.162 ( 1.860 -2.077 -1.434) 3.135 4.270 ( -2.607 6.765 -3.468) 8.037 4.408 ( 2.001 -0.892 -4.056) 4.610 4.441 ( 1.218 -2.109 -2.063) 3.192 4.566 ( 1.359 -2.281 1.798) 3.206 4.785 ( -0.899 0.727 0.061) 1.158 4.810 ( 0.691 -0.192 1.430) 1.600 4.931 ( 1.401 -0.216 0.859) 1.657 4.968 ( -1.181 -1.075 1.509) 2.197 5.068 ( 0.724 -0.385 -1.529) 1.735 5.118 ( 0.071 0.540 1.504) 1.599 5.811 ( 1.598 1.732 0.233) 2.368 5.831 ( 2.399 0.509 0.090) 2.454 5.901 ( -2.038 -1.317 -0.823) 2.562 5.930 ( -2.008 -1.125 0.495) 2.354 10.411 ( 0.321 0.729 -0.449) 0.915 10.441 ( -0.145 -0.243 0.543) 0.613 10.624 ( -0.561 -0.758 -0.149) 0.955 10.629 ( -0.556 -0.790 0.106) 0.972 11.408 ( 0.974 1.096 -0.544) 1.564 11.431 ( -0.136 -0.445 0.038) 0.467 11.447 ( 0.257 -0.145 -1.026) 1.067 11.470 ( -0.400 -0.472 -0.162) 0.640 14.735 ( 0.351 0.392 0.019) 0.526 14.739 ( 0.376 0.066 0.035) 0.383 15.069 ( -0.152 0.145 -0.104) 0.235 15.081 ( -0.410 -0.498 0.190) 0.672 15.128 ( -0.322 0.080 -0.023) 0.333 15.133 ( -0.446 -0.387 -0.080) 0.597 ======================= Grid point 108 (44/64) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 12.022 0.000 3.697) 12.578 1.232 ( -0.404 0.000 4.213) 4.232 1.520 ( 2.813 -0.000 -8.708) 9.152 1.586 ( -0.136 -0.000 -1.023) 1.032 1.688 ( 0.099 -0.000 -1.062) 1.067 1.751 ( 0.880 -0.000 -6.624) 6.682 1.770 ( -4.817 -0.000 -0.007) 4.817 1.847 ( -2.296 -0.000 -2.684) 3.532 2.076 ( 6.518 0.000 0.303) 6.525 2.096 ( 1.871 0.000 10.429) 10.596 2.225 ( 5.459 -0.000 -4.842) 7.297 2.411 ( 2.347 0.000 0.889) 2.510 2.497 ( 8.329 0.000 -1.527) 8.468 2.545 ( 3.937 -0.000 -3.782) 5.459 2.596 ( -1.581 0.000 2.725) 3.150 2.691 ( 0.880 0.000 3.338) 3.452 2.740 ( -3.626 -0.000 0.654) 3.684 2.859 ( -1.575 -0.000 -1.266) 2.021 2.890 ( -0.871 0.000 1.694) 1.905 2.972 ( -0.102 0.000 0.833) 0.839 3.032 ( -3.096 -0.000 1.011) 3.257 3.044 ( 3.590 0.000 -0.623) 3.644 3.100 ( -3.666 -0.000 1.456) 3.945 3.229 ( -5.455 0.000 3.818) 6.658 3.325 ( 0.635 -0.000 -1.534) 1.660 3.402 ( 0.381 -0.000 -0.821) 0.905 3.545 ( 3.246 0.000 3.836) 5.025 3.583 ( -0.466 0.000 1.048) 1.147 3.706 ( -5.526 0.000 3.856) 6.739 3.707 ( -2.270 0.000 4.121) 4.705 4.020 ( 2.641 -0.000 -5.053) 5.702 4.119 ( 1.052 -0.000 -0.589) 1.206 4.325 ( 3.913 -0.000 -4.522) 5.980 4.368 ( -3.992 -0.000 -1.554) 4.284 4.379 ( -0.723 -0.000 -3.177) 3.259 4.552 ( 1.082 0.000 2.869) 3.067 4.799 ( -2.832 -0.000 -2.922) 4.069 4.838 ( -2.090 -0.000 0.707) 2.207 4.919 ( 0.646 0.000 0.143) 0.661 4.992 ( -1.208 0.000 1.516) 1.939 5.043 ( 0.167 -0.000 -2.006) 2.013 5.129 ( 0.271 0.000 1.129) 1.161 5.802 ( 1.204 0.000 0.211) 1.222 5.812 ( 0.140 0.000 0.599) 0.616 5.901 ( -0.360 -0.000 -1.303) 1.351 5.956 ( -0.886 0.000 0.727) 1.146 10.400 ( 0.626 -0.000 -0.668) 0.915 10.446 ( 0.255 0.000 1.064) 1.094 10.637 ( -1.407 -0.000 -0.171) 1.418 10.642 ( -1.294 -0.000 0.054) 1.295 11.382 ( 1.473 -0.000 -1.366) 2.009 11.423 ( 0.457 0.000 0.399) 0.607 11.448 ( -0.625 -0.000 -0.763) 0.986 11.482 ( -1.038 -0.000 0.252) 1.068 14.727 ( 0.601 0.000 -0.093) 0.608 14.733 ( 0.390 0.000 0.140) 0.415 15.075 ( -0.433 -0.000 -0.147) 0.457 15.089 ( -0.488 0.000 0.398) 0.630 15.133 ( -0.247 -0.000 -0.183) 0.307 15.136 ( -0.383 -0.000 -0.126) 0.404 ======================= Grid point 113 (45/64) ======================= q-point: ( 0.43 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 16.341 7.187) 17.852 0.929 ( 0.000 20.388 3.064) 20.617 1.439 ( 0.000 0.955 0.207) 0.977 1.590 ( -0.000 -0.128 0.281) 0.308 1.605 ( 0.000 21.766 15.066) 26.471 1.773 ( -0.000 -0.982 1.757) 2.013 1.943 ( 0.000 5.037 -2.800) 5.763 1.993 ( 0.000 3.657 -8.538) 9.288 2.092 ( 0.000 -10.003 -9.757) 13.973 2.221 ( 0.000 4.629 -1.950) 5.023 2.379 ( -0.000 2.240 4.520) 5.044 2.414 ( 0.000 7.322 4.834) 8.774 2.457 ( 0.000 2.173 -1.482) 2.630 2.554 ( -0.000 -4.220 -1.378) 4.439 2.577 ( 0.000 3.259 2.018) 3.833 2.729 ( -0.000 -3.635 0.204) 3.640 2.751 ( -0.000 0.122 0.764) 0.774 2.792 ( 0.000 -1.690 -3.121) 3.549 2.872 ( 0.000 4.746 -4.312) 6.412 2.879 ( 0.000 1.190 -3.137) 3.355 2.889 ( 0.000 0.722 -2.793) 2.885 3.015 ( -0.000 -0.167 1.824) 1.832 3.017 ( -0.000 -3.922 8.567) 9.423 3.143 ( -0.000 1.567 2.055) 2.584 3.241 ( -0.000 3.183 4.681) 5.660 3.373 ( 0.000 -1.780 -4.567) 4.902 3.407 ( -0.000 -1.595 1.716) 2.343 3.588 ( -0.000 -3.055 0.736) 3.143 3.598 ( -0.000 -1.419 1.080) 1.784 3.702 ( -0.000 -3.198 -0.222) 3.205 4.003 ( 0.000 5.825 -5.250) 7.842 4.200 ( 0.000 -1.006 -4.040) 4.164 4.286 ( -0.000 -3.748 -0.338) 3.763 4.496 ( 0.000 4.083 -5.934) 7.203 4.533 ( 0.000 5.006 -6.870) 8.500 4.546 ( -0.000 -7.094 -1.553) 7.262 4.834 ( -0.000 -5.916 10.307) 11.884 4.925 ( -0.000 0.485 0.907) 1.029 4.952 ( -0.000 -7.932 8.312) 11.489 4.989 ( -0.000 -1.822 0.206) 1.834 5.084 ( 0.000 1.305 0.867) 1.567 5.103 ( -0.000 0.277 0.395) 0.483 5.824 ( 0.000 0.663 -0.160) 0.682 5.851 ( -0.000 0.418 1.026) 1.108 5.883 ( 0.000 -0.531 -1.174) 1.288 5.916 ( -0.000 -1.496 0.520) 1.584 10.392 ( 0.000 1.253 0.259) 1.279 10.431 ( 0.000 0.430 -0.466) 0.634 10.657 ( -0.000 -2.480 0.031) 2.480 10.664 ( -0.000 -2.663 -0.060) 2.664 11.410 ( 0.000 0.282 -0.059) 0.289 11.422 ( 0.000 -0.152 -0.523) 0.545 11.464 ( 0.000 0.304 -0.756) 0.815 11.476 ( 0.000 -0.072 -1.220) 1.222 14.722 ( 0.000 1.095 0.132) 1.103 14.738 ( 0.000 0.633 -0.088) 0.639 15.078 ( -0.000 -0.727 0.012) 0.727 15.089 ( -0.000 -1.059 -0.137) 1.068 15.124 ( -0.000 -0.258 0.133) 0.291 15.131 ( -0.000 -0.502 0.050) 0.504 ======================= Grid point 114 (46/64) ======================= q-point: ( 0.57 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.118 12.147 7.217) 14.130 1.178 ( -4.251 16.821 1.993) 17.464 1.425 ( -0.953 -2.559 0.728) 2.826 1.602 ( -0.809 0.614 0.459) 1.114 1.708 ( 1.434 -2.940 -0.066) 3.272 1.857 ( 2.817 -6.694 -11.649) 13.728 1.917 ( 4.479 0.720 -0.533) 4.567 1.945 ( 0.815 -1.969 -7.720) 8.008 2.018 ( -2.270 14.372 13.240) 19.673 2.233 ( 2.482 3.698 0.291) 4.463 2.382 ( 6.342 2.747 -1.628) 7.100 2.447 ( -0.101 1.420 2.571) 2.939 2.471 ( 1.783 3.825 -0.409) 4.240 2.575 ( -2.447 -0.324 1.791) 3.050 2.636 ( -4.986 3.865 -0.044) 6.309 2.701 ( 1.663 -0.292 1.584) 2.315 2.742 ( 2.469 1.983 -1.650) 3.571 2.789 ( 0.051 -0.281 -0.769) 0.820 2.819 ( 2.301 -0.761 -2.913) 3.790 2.877 ( -0.045 1.941 -0.460) 1.995 2.932 ( -4.576 0.823 -0.625) 4.691 3.048 ( -4.346 -2.194 3.137) 5.792 3.073 ( -2.086 -0.938 2.879) 3.678 3.124 ( 3.066 0.208 6.133) 6.860 3.313 ( -3.376 -4.412 -2.983) 6.305 3.409 ( -0.564 0.344 1.123) 1.303 3.446 ( -6.309 3.060 2.078) 7.313 3.568 ( -1.735 -3.418 0.457) 3.860 3.610 ( -0.934 -1.347 0.802) 1.825 3.680 ( -0.562 -2.682 1.518) 3.133 4.028 ( 0.034 6.503 -5.037) 8.226 4.162 ( -0.415 0.875 -4.805) 4.902 4.224 ( 2.273 -3.165 -0.906) 4.000 4.428 ( 2.425 -0.798 -4.318) 5.017 4.465 ( 1.526 -2.290 -3.004) 4.074 4.567 ( -1.583 2.126 -2.642) 3.742 4.823 ( 1.748 -4.427 5.338) 7.152 4.880 ( 2.934 -4.195 2.873) 5.870 4.965 ( -1.519 -2.086 1.929) 3.222 4.974 ( 0.775 -0.736 1.400) 1.761 5.083 ( 1.368 0.035 -0.175) 1.379 5.118 ( -0.290 1.027 0.979) 1.448 5.831 ( 1.705 1.104 0.332) 2.058 5.857 ( -0.398 0.421 -0.158) 0.600 5.874 ( -0.023 -0.730 -0.427) 0.846 5.910 ( -1.619 -1.386 0.173) 2.138 10.405 ( 0.183 1.089 0.075) 1.107 10.436 ( -0.485 0.290 -0.187) 0.595 10.633 ( 0.111 -1.872 -0.046) 1.876 10.639 ( 0.017 -1.988 0.020) 1.988 11.407 ( 0.637 1.066 -0.375) 1.297 11.423 ( -0.535 -0.214 -0.231) 0.621 11.453 ( 0.525 -0.179 -1.075) 1.210 11.466 ( -0.256 -0.668 -0.891) 1.143 14.733 ( 0.094 0.851 0.132) 0.866 14.741 ( 0.176 0.432 -0.063) 0.471 15.070 ( 0.176 -0.423 -0.045) 0.461 15.082 ( -0.285 -0.766 0.017) 0.818 15.124 ( -0.179 -0.211 0.078) 0.287 15.129 ( -0.324 -0.464 -0.025) 0.567 ======================= Grid point 115 (47/64) ======================= q-point: ( 0.71 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -1.953 5.133 5.221) 7.578 1.375 ( 0.561 7.418 1.773) 7.647 1.442 ( 1.059 3.195 1.268) 3.596 1.611 ( 1.546 -6.551 -4.112) 7.888 1.643 ( -1.566 2.045 0.332) 2.597 1.699 ( -0.223 -2.743 -4.164) 4.991 1.800 ( 6.031 -1.886 -3.215) 7.090 1.837 ( 0.721 -3.676 -5.006) 6.253 2.131 ( 5.910 3.983 -3.649) 8.006 2.224 ( 1.100 -1.234 6.163) 6.381 2.310 ( 5.919 3.545 3.708) 7.833 2.459 ( 1.983 0.805 2.014) 2.939 2.531 ( 1.295 6.244 0.536) 6.400 2.604 ( 5.844 1.202 -3.399) 6.867 2.628 ( -5.068 -0.930 -0.790) 5.213 2.661 ( 3.253 -3.118 -1.833) 4.864 2.748 ( -0.059 -0.551 0.677) 0.874 2.771 ( -1.531 1.328 1.481) 2.510 2.865 ( -6.552 2.437 0.788) 7.035 2.932 ( -1.884 -0.604 2.400) 3.110 3.018 ( -1.297 3.844 2.772) 4.913 3.081 ( -0.019 -1.560 -0.775) 1.742 3.115 ( 1.921 0.396 3.967) 4.425 3.162 ( -5.649 -2.012 4.853) 7.714 3.301 ( -2.455 -2.085 -3.337) 4.638 3.403 ( 0.952 -0.551 -0.670) 1.288 3.576 ( -2.314 1.610 1.982) 3.446 3.595 ( 0.057 -1.485 0.500) 1.568 3.623 ( -5.180 0.446 2.192) 5.642 3.709 ( -2.878 -2.400 3.034) 4.822 4.013 ( 1.624 1.085 -4.999) 5.367 4.132 ( 1.236 -1.435 -1.775) 2.595 4.220 ( -3.392 5.660 -2.738) 7.144 4.348 ( 2.500 -0.637 -3.263) 4.160 4.398 ( 0.988 -2.498 -3.370) 4.310 4.582 ( -0.382 -0.410 0.317) 0.644 4.780 ( 1.463 -2.242 -0.627) 2.750 4.836 ( 0.917 -0.708 1.724) 2.077 4.954 ( 1.654 -0.479 1.946) 2.598 4.993 ( -0.814 -0.258 1.496) 1.722 5.047 ( 1.224 -1.070 -1.240) 2.045 5.137 ( 0.098 0.731 0.875) 1.144 5.815 ( 1.609 1.762 0.294) 2.404 5.832 ( 2.208 0.943 0.070) 2.402 5.889 ( -1.735 -1.933 -0.670) 2.683 5.936 ( -2.259 -0.869 0.308) 2.440 10.404 ( 0.492 0.353 -0.371) 0.710 10.449 ( -0.479 0.285 0.504) 0.752 10.622 ( -0.515 -0.767 -0.133) 0.933 10.630 ( -0.569 -0.818 0.074) 0.999 11.395 ( 1.428 0.746 -1.112) 1.958 11.430 ( -0.336 -0.111 -0.147) 0.383 11.434 ( 0.034 -0.358 -0.543) 0.651 11.466 ( -0.995 -0.485 -0.305) 1.149 14.735 ( 0.430 0.292 0.023) 0.521 14.740 ( 0.314 0.179 0.043) 0.364 15.067 ( -0.161 0.041 -0.084) 0.186 15.084 ( -0.487 -0.315 0.198) 0.613 15.127 ( -0.271 -0.028 -0.012) 0.273 15.131 ( -0.389 -0.380 -0.122) 0.558 ======================= Grid point 116 (48/64) ======================= q-point: (-0.14 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 16.332 0.000 4.501) 16.941 1.272 ( 5.595 0.000 -0.077) 5.595 1.424 ( -4.282 -0.000 -2.173) 4.802 1.560 ( 3.425 -0.000 -3.511) 4.904 1.680 ( -0.407 -0.000 -0.899) 0.987 1.686 ( -1.402 -0.000 0.552) 1.506 1.776 ( -6.492 -0.000 0.433) 6.507 1.791 ( -2.069 -0.000 -4.188) 4.671 1.964 ( 7.293 -0.000 -9.241) 11.772 2.249 ( 2.745 0.000 8.590) 9.018 2.251 ( 6.371 0.000 3.422) 7.232 2.427 ( 1.414 0.000 1.153) 1.825 2.475 ( 5.954 0.000 -1.089) 6.053 2.495 ( 3.264 -0.000 -2.776) 4.285 2.640 ( -0.932 0.000 3.091) 3.228 2.716 ( -3.209 -0.000 -0.641) 3.272 2.758 ( -0.503 0.000 1.958) 2.021 2.794 ( -2.425 -0.000 -5.220) 5.756 2.937 ( 2.383 0.000 2.950) 3.792 2.993 ( -1.648 0.000 1.729) 2.389 3.024 ( 3.403 -0.000 -1.946) 3.920 3.064 ( 0.119 0.000 3.076) 3.078 3.142 ( -1.945 0.000 3.384) 3.903 3.286 ( -0.046 -0.000 -3.640) 3.641 3.291 ( -4.374 0.000 3.954) 5.896 3.379 ( -0.335 -0.000 -1.551) 1.587 3.599 ( -1.798 -0.000 0.839) 1.984 3.612 ( 2.178 0.000 4.468) 4.971 3.738 ( -0.720 -0.000 -0.925) 1.172 3.751 ( -5.803 -0.000 1.759) 6.063 3.948 ( 1.277 -0.000 -3.723) 3.936 4.129 ( -1.863 0.000 2.130) 2.830 4.277 ( 2.944 -0.000 -1.558) 3.331 4.326 ( 0.383 -0.000 -3.431) 3.452 4.348 ( -6.386 -0.000 -0.992) 6.463 4.589 ( 0.254 0.000 2.272) 2.286 4.734 ( -0.061 -0.000 -4.837) 4.838 4.842 ( -0.667 -0.000 -0.039) 0.668 4.937 ( 1.555 0.000 1.724) 2.322 5.014 ( 0.218 -0.000 -1.749) 1.763 5.015 ( -0.518 0.000 1.338) 1.435 5.140 ( 0.514 0.000 0.334) 0.613 5.806 ( 1.409 0.000 0.219) 1.425 5.820 ( -0.190 0.000 0.444) 0.483 5.885 ( -0.305 -0.000 -0.812) 0.868 5.964 ( -0.994 -0.000 0.335) 1.049 10.393 ( 0.634 -0.000 -0.340) 0.720 10.460 ( 0.056 0.000 0.679) 0.681 10.635 ( -1.410 -0.000 -0.134) 1.416 10.643 ( -1.259 -0.000 0.028) 1.259 11.363 ( 1.394 -0.000 -1.031) 1.734 11.427 ( 0.061 0.000 0.123) 0.138 11.440 ( -0.553 -0.000 -0.345) 0.652 11.484 ( -1.342 -0.000 0.072) 1.344 14.726 ( 0.657 0.000 -0.046) 0.659 14.735 ( 0.353 0.000 0.084) 0.363 15.073 ( -0.461 -0.000 -0.058) 0.465 15.094 ( -0.566 0.000 0.291) 0.636 15.131 ( -0.162 -0.000 -0.130) 0.208 15.134 ( -0.333 -0.000 -0.148) 0.364 ======================= Grid point 117 (49/64) ======================= q-point: ( 0.00 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 9.174 0.000 0.000) 9.174 1.297 ( 16.489 0.000 0.000) 16.489 1.423 ( -8.333 -0.000 -0.000) 8.333 1.515 ( 8.090 0.000 0.000) 8.090 1.696 ( -0.192 -0.000 -0.000) 0.192 1.698 ( -1.331 -0.000 -0.000) 1.331 1.747 ( -2.796 -0.000 -0.000) 2.796 1.776 ( -7.559 -0.000 -0.000) 7.559 1.880 ( 4.882 0.000 0.000) 4.882 2.279 ( 7.545 0.000 0.000) 7.545 2.323 ( 6.595 0.000 0.000) 6.595 2.449 ( -3.248 -0.000 -0.000) 3.248 2.459 ( 3.178 0.000 0.000) 3.178 2.467 ( 4.719 0.000 0.000) 4.719 2.682 ( -1.238 -0.000 -0.000) 1.238 2.707 ( -4.171 -0.000 -0.000) 4.171 2.731 ( 0.224 0.000 0.000) 0.224 2.773 ( 0.135 0.000 0.000) 0.135 2.971 ( 4.067 0.000 0.000) 4.067 2.997 ( 1.551 0.000 0.000) 1.551 3.009 ( -4.368 -0.000 -0.000) 4.368 3.100 ( 4.678 0.000 0.000) 4.678 3.182 ( -1.886 -0.000 -0.000) 1.886 3.237 ( -0.727 -0.000 -0.000) 0.727 3.331 ( -5.007 -0.000 -0.000) 5.007 3.361 ( 0.542 0.000 0.000) 0.542 3.605 ( -1.969 -0.000 -0.000) 1.969 3.669 ( 1.997 0.000 0.000) 1.997 3.702 ( -0.143 -0.000 -0.000) 0.143 3.763 ( -5.408 -0.000 -0.000) 5.408 3.919 ( -0.307 -0.000 -0.000) 0.307 4.155 ( -3.678 -0.000 -0.000) 3.678 4.272 ( 3.629 0.000 0.000) 3.629 4.291 ( -0.337 -0.000 -0.000) 0.337 4.339 ( -7.497 -0.000 -0.000) 7.497 4.617 ( -2.262 -0.000 -0.000) 2.262 4.683 ( 3.911 0.000 0.000) 3.911 4.841 ( 0.239 0.000 0.000) 0.239 4.956 ( 2.040 0.000 0.000) 2.040 4.996 ( -0.082 -0.000 -0.000) 0.082 5.027 ( -0.424 -0.000 -0.000) 0.424 5.142 ( 0.651 0.000 0.000) 0.651 5.807 ( 1.489 0.000 0.000) 1.489 5.824 ( -0.320 -0.000 -0.000) 0.320 5.878 ( -0.301 -0.000 -0.000) 0.301 5.967 ( -1.025 -0.000 -0.000) 1.025 10.390 ( 0.633 0.000 0.000) 0.633 10.465 ( -0.030 -0.000 -0.000) 0.030 10.634 ( -1.406 -0.000 -0.000) 1.406 10.643 ( -1.247 -0.000 -0.000) 1.247 11.354 ( 1.319 0.000 0.000) 1.319 11.428 ( -0.119 -0.000 -0.000) 0.119 11.437 ( -0.506 -0.000 -0.000) 0.506 11.485 ( -1.453 -0.000 -0.000) 1.453 14.726 ( 0.678 0.000 0.000) 0.678 14.736 ( 0.341 0.000 0.000) 0.341 15.073 ( -0.476 -0.000 -0.000) 0.476 15.097 ( -0.611 -0.000 -0.000) 0.611 15.130 ( -0.126 -0.000 -0.000) 0.126 15.132 ( -0.297 -0.000 -0.000) 0.297 ======================= Grid point 121 (50/64) ======================= q-point: ( 0.57 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.000 12.905 11.175) 17.071 1.038 ( 0.000 12.549 11.071) 16.734 1.431 ( -0.000 -1.368 -1.594) 2.100 1.596 ( -0.000 -0.165 0.331) 0.370 1.724 ( -0.000 0.550 -1.663) 1.752 1.828 ( -0.000 -0.829 -14.081) 14.105 1.872 ( -0.000 2.559 -5.127) 5.730 1.946 ( -0.000 -0.117 -5.589) 5.591 1.951 ( -0.000 18.956 20.662) 28.040 2.229 ( 0.000 0.364 1.954) 1.988 2.393 ( 0.000 -0.013 -2.245) 2.245 2.469 ( -0.000 6.870 2.238) 7.226 2.475 ( -0.000 5.562 3.295) 6.465 2.533 ( 0.000 -4.161 -1.234) 4.340 2.608 ( 0.000 2.395 1.903) 3.059 2.733 ( 0.000 -3.859 0.261) 3.868 2.759 ( -0.000 0.541 -1.522) 1.615 2.766 ( -0.000 0.306 0.866) 0.918 2.807 ( 0.000 2.761 -3.103) 4.154 2.828 ( 0.000 3.099 -3.055) 4.351 2.848 ( 0.000 2.062 -2.561) 3.288 3.054 ( -0.000 -0.358 3.210) 3.230 3.061 ( -0.000 -0.166 -4.311) 4.314 3.216 ( 0.000 -0.444 5.622) 5.639 3.281 ( -0.000 1.719 -4.925) 5.217 3.311 ( -0.000 2.626 3.900) 4.702 3.446 ( 0.000 -0.857 3.333) 3.441 3.598 ( 0.000 -2.877 -0.258) 2.889 3.617 ( -0.000 -1.583 1.743) 2.355 3.699 ( 0.000 -1.842 -0.233) 1.857 3.931 ( 0.000 4.886 -2.715) 5.589 4.119 ( 0.000 -0.305 -6.145) 6.153 4.278 ( 0.000 -1.782 -0.599) 1.880 4.401 ( 0.000 5.858 -6.156) 8.498 4.460 ( 0.000 3.483 -2.622) 4.360 4.513 ( 0.000 -6.504 -2.566) 6.992 4.943 ( -0.000 1.066 1.405) 1.764 4.975 ( 0.000 -9.448 7.633) 12.146 4.987 ( -0.000 -0.088 -0.181) 0.202 5.064 ( 0.000 -12.985 4.395) 13.709 5.102 ( -0.000 0.121 1.525) 1.530 5.115 ( 0.000 -1.651 1.590) 2.292 5.825 ( -0.000 0.831 0.311) 0.887 5.865 ( -0.000 0.008 -1.189) 1.189 5.869 ( -0.000 -0.235 1.307) 1.328 5.918 ( -0.000 -2.011 -0.283) 2.031 10.397 ( 0.000 1.156 0.431) 1.233 10.422 ( 0.000 0.631 -0.610) 0.878 10.658 ( 0.000 -2.512 0.071) 2.513 10.663 ( 0.000 -2.637 -0.105) 2.639 11.406 ( 0.000 0.735 -0.469) 0.872 11.409 ( 0.000 0.652 -1.056) 1.241 11.453 ( -0.000 -0.365 -0.562) 0.670 11.460 ( -0.000 -0.237 -0.761) 0.797 14.725 ( 0.000 1.041 0.225) 1.065 14.736 ( 0.000 0.721 -0.172) 0.741 15.079 ( 0.000 -0.709 0.067) 0.712 15.086 ( 0.000 -0.926 -0.204) 0.949 15.127 ( 0.000 -0.398 0.189) 0.440 15.131 ( 0.000 -0.580 0.024) 0.580 ======================= Grid point 122 (51/64) ======================= q-point: ( 0.71 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.967 7.807 6.606) 10.273 1.246 ( -2.885 8.757 7.461) 11.861 1.449 ( -2.772 1.384 1.581) 3.479 1.603 ( -1.914 -1.319 -1.855) 2.973 1.659 ( 1.767 -4.605 -11.188) 12.227 1.704 ( 0.406 -0.795 -1.224) 1.515 1.826 ( 2.155 -0.102 -5.810) 6.197 1.892 ( 2.333 -1.573 -1.928) 3.411 2.209 ( 7.015 4.406 2.147) 8.557 2.260 ( -1.214 2.721 8.916) 9.401 2.377 ( 2.815 3.837 1.897) 5.123 2.459 ( 3.039 5.499 0.116) 6.284 2.489 ( 0.305 3.957 1.693) 4.315 2.579 ( 0.082 0.191 -1.263) 1.280 2.654 ( -5.013 4.724 1.876) 7.139 2.693 ( 6.790 2.378 -2.231) 7.532 2.729 ( 2.362 2.208 -0.193) 3.239 2.750 ( 1.730 -1.816 -2.184) 3.326 2.833 ( -2.624 -0.300 2.908) 3.929 2.877 ( -3.863 1.283 0.548) 4.107 2.925 ( -5.924 3.227 -0.074) 6.746 3.069 ( -5.112 2.283 -2.379) 6.084 3.089 ( -1.103 -1.932 0.949) 2.419 3.203 ( -0.073 -1.699 1.482) 2.256 3.272 ( 0.315 -3.015 -0.418) 3.060 3.418 ( -2.146 0.661 0.181) 2.253 3.496 ( -2.925 3.171 4.494) 6.229 3.574 ( -1.705 -1.776 0.140) 2.466 3.613 ( 0.570 -0.762 -0.198) 0.972 3.705 ( -2.353 -2.399 0.991) 3.503 3.971 ( -0.124 3.965 -1.922) 4.408 4.089 ( -1.706 2.189 -4.292) 5.111 4.210 ( 3.411 -3.155 -0.727) 4.703 4.369 ( 0.238 -2.358 -2.825) 3.688 4.414 ( 2.507 -0.374 -3.252) 4.123 4.533 ( -2.528 3.220 -1.652) 4.415 4.883 ( 3.472 -7.452 2.181) 8.505 4.921 ( 3.131 -4.810 2.405) 6.223 4.990 ( -1.064 -3.389 1.298) 3.782 5.000 ( -0.387 -1.861 1.485) 2.412 5.082 ( 2.364 -0.350 0.024) 2.390 5.130 ( -0.317 1.157 0.598) 1.340 5.837 ( 1.276 1.348 0.382) 1.895 5.854 ( 1.459 0.106 -0.263) 1.486 5.868 ( -1.331 -0.700 -0.282) 1.530 5.912 ( -1.653 -1.340 0.087) 2.130 10.405 ( 0.456 0.764 0.027) 0.890 10.433 ( -0.793 0.781 -0.093) 1.117 10.633 ( 0.194 -1.915 -0.033) 1.926 10.639 ( -0.081 -1.967 0.013) 1.969 11.398 ( 0.889 1.194 -0.704) 1.646 11.420 ( -0.630 0.047 -0.285) 0.693 11.439 ( 0.375 -0.275 -0.641) 0.791 11.456 ( -0.713 -1.129 -0.387) 1.390 14.735 ( 0.128 0.763 0.165) 0.791 14.740 ( 0.151 0.546 -0.110) 0.577 15.069 ( 0.228 -0.443 -0.031) 0.499 15.082 ( -0.389 -0.650 0.010) 0.758 15.125 ( -0.157 -0.305 0.085) 0.353 15.129 ( -0.276 -0.514 -0.043) 0.585 ======================= Grid point 123 (52/64) ======================= q-point: ( 0.86 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -3.832 2.901 2.876) 5.601 1.367 ( 1.812 3.267 -0.327) 3.750 1.474 ( 2.056 -2.001 -1.046) 3.053 1.564 ( 0.049 1.643 0.111) 1.648 1.659 ( -2.109 1.198 1.740) 2.985 1.683 ( 0.850 0.114 1.334) 1.586 1.733 ( 2.825 -0.546 -4.618) 5.441 1.794 ( 2.353 -5.073 -0.956) 5.673 2.021 ( 8.975 0.488 -6.066) 10.844 2.344 ( -1.983 0.260 6.543) 6.842 2.370 ( 7.139 5.130 2.297) 9.086 2.484 ( 3.329 -2.997 -0.411) 4.498 2.522 ( 5.115 5.996 0.272) 7.886 2.556 ( 5.673 1.234 -2.688) 6.398 2.612 ( -5.710 -1.075 -0.989) 5.894 2.659 ( -0.527 -1.869 1.264) 2.317 2.719 ( -0.742 2.978 -2.114) 3.727 2.813 ( 1.470 -2.999 1.473) 3.651 2.875 ( -6.998 2.923 0.447) 7.597 2.970 ( -3.172 -0.401 2.221) 3.893 3.046 ( 0.518 -0.846 -1.358) 1.682 3.090 ( -0.621 5.725 3.551) 6.766 3.167 ( 0.608 1.137 2.744) 3.032 3.208 ( -2.258 0.712 -0.404) 2.402 3.249 ( -4.878 -3.430 -1.972) 6.281 3.396 ( 1.621 -2.042 -0.314) 2.626 3.580 ( -0.244 0.832 -0.314) 0.923 3.628 ( -2.979 2.189 2.430) 4.424 3.648 ( -4.418 1.061 1.051) 4.664 3.723 ( -2.374 -2.820 -0.926) 3.800 3.953 ( 1.317 -0.713 -2.296) 2.741 4.125 ( 0.249 -1.820 0.598) 1.932 4.186 ( -4.679 5.189 -1.619) 7.172 4.322 ( 1.500 -1.695 0.020) 2.264 4.347 ( 1.820 -1.127 -2.879) 3.588 4.581 ( -1.370 1.235 -0.124) 1.848 4.770 ( 3.253 -4.408 -0.443) 5.496 4.856 ( 1.420 -1.642 0.715) 2.286 4.984 ( 1.246 -0.411 1.842) 2.262 5.004 ( 0.409 0.461 -0.362) 0.714 5.033 ( 0.940 -1.808 -0.353) 2.068 5.145 ( 0.218 0.774 0.234) 0.837 5.819 ( 1.658 1.808 0.134) 2.457 5.833 ( 2.012 1.323 0.007) 2.408 5.882 ( -1.591 -2.355 -0.237) 2.852 5.939 ( -2.356 -0.786 0.099) 2.486 10.400 ( 0.572 0.223 -0.136) 0.629 10.455 ( -0.690 0.542 0.201) 0.900 10.621 ( -0.475 -0.776 -0.055) 0.911 10.631 ( -0.578 -0.844 0.027) 1.024 11.380 ( 1.440 0.360 -0.574) 1.592 11.428 ( -0.313 -0.009 -0.123) 0.336 11.429 ( -0.140 -0.187 -0.153) 0.279 11.463 ( -1.306 -0.576 -0.086) 1.430 14.735 ( 0.488 0.220 0.010) 0.536 14.740 ( 0.270 0.260 0.019) 0.376 15.066 ( -0.169 0.002 -0.029) 0.172 15.086 ( -0.554 -0.205 0.083) 0.597 15.127 ( -0.233 -0.132 0.022) 0.268 15.129 ( -0.334 -0.366 -0.084) 0.503 ======================= Grid point 129 (53/64) ======================= q-point: ( 0.71 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -0.000 8.947 10.759) 13.993 1.234 ( 0.000 5.642 10.647) 12.050 1.388 ( 0.000 1.588 -1.488) 2.177 1.547 ( 0.000 -1.382 -13.637) 13.707 1.634 ( -0.000 0.716 -2.250) 2.361 1.662 ( -0.000 1.512 -4.011) 4.286 1.851 ( 0.000 -0.503 1.230) 1.328 1.886 ( 0.000 0.276 -3.074) 3.087 2.243 ( 0.000 12.758 12.309) 17.728 2.267 ( -0.000 2.453 2.525) 3.521 2.368 ( 0.000 -2.183 1.948) 2.926 2.463 ( -0.000 1.136 -4.103) 4.258 2.515 ( -0.000 6.250 1.510) 6.430 2.523 ( 0.000 1.905 0.003) 1.905 2.648 ( 0.000 3.403 4.106) 5.333 2.722 ( 0.000 -0.445 -3.354) 3.384 2.742 ( 0.000 2.012 0.110) 2.015 2.756 ( 0.000 2.183 -1.457) 2.625 2.797 ( -0.000 4.375 -0.650) 4.423 2.799 ( 0.000 3.852 0.316) 3.865 2.825 ( -0.000 -1.341 1.203) 1.801 2.923 ( 0.000 2.915 -10.723) 11.112 3.111 ( 0.000 -1.088 4.091) 4.234 3.176 ( 0.000 -1.636 -4.537) 4.823 3.330 ( 0.000 2.964 3.884) 4.886 3.350 ( -0.000 2.858 0.935) 3.007 3.506 ( 0.000 -0.364 4.254) 4.270 3.568 ( 0.000 -1.039 -3.392) 3.548 3.654 ( 0.000 -1.954 2.711) 3.341 3.688 ( 0.000 -1.496 -1.470) 2.097 3.939 ( 0.000 2.341 3.556) 4.257 4.020 ( 0.000 0.529 -6.405) 6.427 4.278 ( 0.000 2.263 1.060) 2.499 4.318 ( 0.000 4.927 -4.236) 6.497 4.448 ( 0.000 -1.361 0.693) 1.527 4.473 ( 0.000 -4.831 -2.397) 5.393 4.964 ( 0.000 1.192 1.277) 1.747 4.980 ( 0.000 0.750 -0.727) 1.045 5.058 ( -0.000 -8.379 3.252) 8.988 5.084 ( 0.000 -6.533 -0.499) 6.552 5.130 ( 0.000 -4.798 1.862) 5.147 5.143 ( 0.000 -8.881 0.713) 8.909 5.834 ( 0.000 0.738 0.762) 1.061 5.848 ( -0.000 0.429 -1.054) 1.138 5.889 ( -0.000 -1.013 1.335) 1.676 5.908 ( 0.000 -1.755 -1.020) 2.030 10.405 ( 0.000 1.004 0.518) 1.129 10.413 ( 0.000 0.822 -0.575) 1.004 10.659 ( -0.000 -2.554 0.109) 2.557 10.661 ( -0.000 -2.598 -0.123) 2.601 11.396 ( -0.000 1.061 -0.430) 1.145 11.397 ( 0.000 1.021 -0.472) 1.125 11.449 ( 0.000 -0.721 0.051) 0.723 11.452 ( 0.000 -0.621 -0.325) 0.701 14.729 ( -0.000 0.951 0.260) 0.986 14.733 ( -0.000 0.837 -0.236) 0.870 15.081 ( -0.000 -0.730 0.141) 0.743 15.083 ( -0.000 -0.804 -0.197) 0.828 15.129 ( -0.000 -0.533 0.155) 0.555 15.131 ( -0.000 -0.601 -0.064) 0.604 ======================= Grid point 130 (54/64) ======================= q-point: ( 0.86 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 2.427 4.426 0.000) 5.048 1.368 ( -1.147 3.740 0.000) 3.912 1.436 ( -2.413 -1.370 -0.000) 2.775 1.504 ( -5.227 1.583 -0.000) 5.461 1.622 ( 0.710 1.629 0.000) 1.777 1.685 ( -1.179 1.598 -0.000) 1.986 1.787 ( 4.298 -2.083 0.000) 4.776 1.874 ( 0.695 -2.489 -0.000) 2.584 2.201 ( 10.955 0.815 0.000) 10.986 2.358 ( 1.322 -3.608 -0.000) 3.842 2.383 ( 0.185 7.145 0.000) 7.147 2.484 ( -3.055 0.567 -0.000) 3.108 2.528 ( 5.153 10.541 0.000) 11.733 2.536 ( -1.674 2.496 -0.000) 3.005 2.657 ( 9.362 4.133 0.000) 10.234 2.685 ( -3.066 1.750 -0.000) 3.530 2.724 ( 4.212 -3.814 0.000) 5.682 2.736 ( -0.629 4.346 0.000) 4.391 2.865 ( -0.154 -1.202 -0.000) 1.212 2.886 ( -6.176 0.213 -0.000) 6.180 2.945 ( -7.890 7.641 -0.000) 10.984 2.999 ( -6.883 5.004 -0.000) 8.510 3.112 ( -0.961 -2.733 -0.000) 2.897 3.188 ( -4.505 -2.293 -0.000) 5.055 3.288 ( 4.968 -0.914 0.000) 5.051 3.419 ( -1.284 0.459 -0.000) 1.364 3.551 ( -2.479 1.228 -0.000) 2.766 3.566 ( -1.870 0.899 -0.000) 2.075 3.610 ( 1.161 -0.589 0.000) 1.302 3.709 ( -2.706 -2.922 -0.000) 3.983 3.961 ( 1.117 0.910 0.000) 1.441 4.051 ( -3.930 4.148 -0.000) 5.714 4.204 ( 4.423 -2.736 0.000) 5.200 4.349 ( -3.367 -6.378 -0.000) 7.212 4.384 ( 5.147 3.302 0.000) 6.115 4.520 ( -2.788 3.323 -0.000) 4.338 4.897 ( 4.041 -7.650 -0.000) 8.651 4.942 ( 3.292 -5.096 0.000) 6.066 5.001 ( -1.490 -4.729 -0.000) 4.958 5.011 ( -0.552 -1.966 -0.000) 2.042 5.082 ( 2.916 -0.579 0.000) 2.973 5.135 ( -0.258 1.155 0.000) 1.183 5.841 ( 0.740 1.755 0.000) 1.905 5.851 ( 2.596 -0.286 0.000) 2.611 5.866 ( -1.820 -0.756 -0.000) 1.970 5.912 ( -1.733 -1.281 -0.000) 2.154 10.406 ( 0.583 0.616 0.000) 0.849 10.433 ( -0.932 0.995 -0.000) 1.363 10.633 ( 0.228 -1.933 -0.000) 1.947 10.639 ( -0.121 -1.960 -0.000) 1.964 11.392 ( 0.902 1.058 0.000) 1.390 11.417 ( -0.712 0.324 -0.000) 0.782 11.434 ( 0.381 -0.400 0.000) 0.553 11.453 ( -0.839 -1.253 -0.000) 1.508 14.737 ( 0.195 0.638 0.000) 0.667 14.739 ( 0.088 0.682 0.000) 0.688 15.069 ( 0.250 -0.451 -0.000) 0.515 15.082 ( -0.434 -0.600 -0.000) 0.740 15.126 ( -0.140 -0.337 -0.000) 0.365 15.128 ( -0.262 -0.546 -0.000) 0.605 ======================= Grid point 143 (55/64) ======================= q-point: ( 0.43 0.71 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 5.720 0.000 -0.436) 5.737 1.173 ( 0.937 -0.000 -2.915) 3.062 1.608 ( 0.407 -0.000 1.550) 1.603 1.614 ( 1.047 0.000 1.856) 2.131 1.748 ( 5.913 -0.000 6.578) 8.845 1.782 ( -1.118 0.000 1.324) 1.733 1.842 ( -0.351 0.000 4.317) 4.332 1.863 ( -8.074 -0.000 -0.379) 8.083 1.961 ( 6.022 0.000 -5.895) 8.427 1.979 ( 4.692 -0.000 -7.905) 9.193 2.350 ( 2.741 0.000 6.723) 7.261 2.399 ( 2.610 -0.000 -0.994) 2.793 2.518 ( 6.059 0.000 1.491) 6.240 2.553 ( -1.276 -0.000 -2.719) 3.003 2.611 ( 3.405 0.000 4.404) 5.567 2.660 ( 3.332 -0.000 -1.144) 3.523 2.724 ( -1.172 -0.000 0.310) 1.212 2.791 ( 3.720 -0.000 -6.400) 7.403 2.922 ( -5.962 0.000 2.588) 6.499 2.955 ( -3.819 -0.000 -1.704) 4.181 3.031 ( 0.721 0.000 0.667) 0.982 3.043 ( 2.658 -0.000 -0.625) 2.730 3.115 ( -7.396 0.000 3.281) 8.091 3.174 ( -7.865 0.000 -3.674) 8.681 3.342 ( 2.999 0.000 1.218) 3.237 3.378 ( 4.410 -0.000 -3.299) 5.507 3.530 ( 0.982 -0.000 2.005) 2.233 3.566 ( 0.731 0.000 -1.644) 1.799 3.650 ( -4.445 -0.000 -2.533) 5.116 3.651 ( -2.883 0.000 -2.400) 3.751 4.088 ( 2.681 -0.000 3.542) 4.442 4.122 ( 2.216 -0.000 -0.801) 2.357 4.392 ( 4.342 0.000 2.482) 5.001 4.393 ( -0.906 -0.000 1.383) 1.654 4.424 ( -2.082 0.000 3.884) 4.407 4.496 ( 1.009 -0.000 -4.443) 4.556 4.819 ( -2.741 0.000 0.254) 2.753 4.825 ( -2.581 -0.000 -0.723) 2.680 4.938 ( -1.639 0.000 2.082) 2.649 4.968 ( -2.171 -0.000 -1.747) 2.787 5.075 ( 0.064 0.000 2.104) 2.105 5.105 ( 0.094 0.000 -1.842) 1.844 5.800 ( 0.910 -0.000 0.047) 0.911 5.804 ( 0.541 0.000 -0.404) 0.675 5.922 ( -0.501 -0.000 1.379) 1.467 5.942 ( -0.701 -0.000 -1.127) 1.327 10.413 ( 0.577 -0.000 0.949) 1.110 10.429 ( 0.452 0.000 -1.117) 1.205 10.640 ( -1.384 -0.000 0.134) 1.391 10.641 ( -1.341 0.000 -0.087) 1.344 11.401 ( 1.281 0.000 1.059) 1.662 11.415 ( 0.884 -0.000 -0.706) 1.131 11.462 ( -0.618 -0.000 0.979) 1.157 11.475 ( -0.720 0.000 -0.673) 0.985 14.729 ( 0.525 0.000 0.134) 0.542 14.731 ( 0.450 -0.000 -0.155) 0.476 15.078 ( -0.417 0.000 0.260) 0.492 15.083 ( -0.434 -0.000 -0.363) 0.566 15.136 ( -0.336 -0.000 0.129) 0.360 15.137 ( -0.388 0.000 -0.001) 0.388 ======================= Grid point 151 (56/64) ======================= q-point: ( 0.43 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.293 11.075 0.000) 11.079 1.272 ( 1.558 -4.890 -0.000) 5.132 1.558 ( -7.135 14.287 0.000) 15.970 1.603 ( 0.061 1.543 0.000) 1.544 1.655 ( 1.353 -2.264 -0.000) 2.638 1.851 ( 2.394 -4.111 -0.000) 4.757 1.913 ( 1.265 -4.302 -0.000) 4.484 1.924 ( 7.851 -0.957 0.000) 7.909 1.965 ( 3.155 8.269 0.000) 8.850 2.132 ( 8.061 -4.502 0.000) 9.233 2.353 ( 2.810 8.293 0.000) 8.757 2.482 ( 0.785 -1.822 -0.000) 1.984 2.511 ( -5.026 -0.207 -0.000) 5.031 2.555 ( 0.431 -7.586 -0.000) 7.598 2.657 ( -1.321 1.706 -0.000) 2.158 2.665 ( 1.172 0.760 0.000) 1.397 2.793 ( 2.354 2.895 0.000) 3.731 2.808 ( 2.955 1.892 0.000) 3.509 2.841 ( -1.498 1.774 -0.000) 2.322 2.870 ( -1.367 -0.476 -0.000) 1.447 2.994 ( -5.873 2.051 -0.000) 6.221 3.023 ( -4.605 -1.075 -0.000) 4.729 3.045 ( -1.336 0.786 -0.000) 1.550 3.085 ( -1.700 -4.280 -0.000) 4.605 3.392 ( 1.114 -0.544 0.000) 1.240 3.416 ( -0.056 -1.379 -0.000) 1.381 3.468 ( -4.375 3.826 -0.000) 5.812 3.583 ( -4.364 -7.505 -0.000) 8.681 3.591 ( -0.643 0.974 -0.000) 1.167 3.630 ( 0.162 -2.880 -0.000) 2.885 4.121 ( 1.932 2.969 0.000) 3.542 4.171 ( 2.029 -2.622 0.000) 3.315 4.303 ( -2.218 6.882 0.000) 7.231 4.448 ( -2.213 -7.373 -0.000) 7.698 4.458 ( 4.522 5.213 0.000) 6.901 4.542 ( 2.835 -3.580 0.000) 4.566 4.783 ( -2.073 1.949 -0.000) 2.845 4.798 ( 0.885 -0.214 0.000) 0.910 4.926 ( 1.145 0.479 0.000) 1.241 4.954 ( -1.410 -1.857 -0.000) 2.332 5.093 ( 0.149 0.253 0.000) 0.294 5.093 ( 0.419 0.063 0.000) 0.423 5.809 ( 1.603 1.725 0.000) 2.355 5.830 ( 2.476 0.336 0.000) 2.499 5.909 ( -2.477 -0.725 -0.000) 2.581 5.924 ( -1.593 -1.581 -0.000) 2.244 10.415 ( 0.154 1.217 0.000) 1.226 10.436 ( 0.096 -0.797 -0.000) 0.803 10.626 ( -0.636 -0.731 -0.000) 0.969 10.627 ( -0.495 -0.803 -0.000) 0.943 11.412 ( 0.662 1.191 0.000) 1.362 11.430 ( -0.098 -0.675 -0.000) 0.682 11.458 ( 0.513 0.457 0.000) 0.686 11.470 ( -0.128 -0.836 -0.000) 0.846 14.734 ( 0.312 0.440 0.000) 0.540 14.739 ( 0.406 0.012 0.000) 0.406 15.070 ( -0.148 0.256 0.000) 0.296 15.079 ( -0.378 -0.641 -0.000) 0.744 15.128 ( -0.346 0.123 -0.000) 0.367 15.133 ( -0.468 -0.389 -0.000) 0.609 ======================= Grid point 158 (57/64) ======================= q-point: ( 0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 12.995 0.000) 12.995 1.259 ( 0.000 3.803 0.000) 3.803 1.444 ( 0.000 8.742 0.000) 8.742 1.601 ( 0.000 0.628 0.000) 0.628 1.699 ( -0.000 -2.783 -0.000) 2.783 1.822 ( -0.000 -16.855 -0.000) 16.855 1.987 ( 0.000 23.957 0.000) 23.957 2.070 ( 0.000 3.364 0.000) 3.364 2.106 ( -0.000 -0.164 -0.000) 0.164 2.315 ( -0.000 -7.184 -0.000) 7.184 2.381 ( 0.000 2.852 0.000) 2.852 2.455 ( -0.000 -5.933 -0.000) 5.933 2.523 ( 0.000 3.984 0.000) 3.984 2.541 ( 0.000 9.852 0.000) 9.852 2.624 ( -0.000 -6.292 -0.000) 6.292 2.642 ( 0.000 2.568 0.000) 2.568 2.726 ( -0.000 -1.485 -0.000) 1.485 2.787 ( -0.000 -5.290 -0.000) 5.290 2.826 ( 0.000 1.929 0.000) 1.929 2.881 ( -0.000 -2.900 -0.000) 2.900 2.957 ( 0.000 1.090 0.000) 1.090 2.976 ( -0.000 -1.365 -0.000) 1.365 3.023 ( 0.000 5.667 0.000) 5.667 3.111 ( -0.000 -2.899 -0.000) 2.899 3.272 ( 0.000 3.399 0.000) 3.399 3.337 ( -0.000 -3.557 -0.000) 3.557 3.406 ( 0.000 3.166 0.000) 3.166 3.495 ( -0.000 -5.247 -0.000) 5.247 3.593 ( 0.000 1.484 0.000) 1.484 3.636 ( -0.000 -2.833 -0.000) 2.833 4.205 ( 0.000 9.379 0.000) 9.379 4.213 ( -0.000 -0.324 -0.000) 0.324 4.229 ( -0.000 -2.095 -0.000) 2.095 4.392 ( -0.000 -9.408 -0.000) 9.408 4.565 ( 0.000 0.952 0.000) 0.952 4.603 ( -0.000 -3.188 -0.000) 3.188 4.754 ( 0.000 4.669 0.000) 4.669 4.827 ( -0.000 -2.881 -0.000) 2.881 4.926 ( 0.000 0.872 0.000) 0.872 4.952 ( -0.000 -1.714 -0.000) 1.714 5.101 ( 0.000 0.749 0.000) 0.749 5.106 ( 0.000 0.136 0.000) 0.136 5.840 ( 0.000 1.041 0.000) 1.041 5.865 ( 0.000 1.469 0.000) 1.469 5.866 ( -0.000 -1.561 -0.000) 1.561 5.892 ( -0.000 -1.154 -0.000) 1.154 10.416 ( 0.000 1.257 0.000) 1.257 10.434 ( -0.000 -0.482 -0.000) 0.482 10.620 ( -0.000 -1.039 -0.000) 1.039 10.623 ( -0.000 -1.324 -0.000) 1.324 11.413 ( 0.000 0.209 0.000) 0.209 11.418 ( -0.000 -0.341 -0.000) 0.341 11.479 ( 0.000 0.243 0.000) 0.243 11.482 ( -0.000 -0.193 -0.000) 0.193 14.740 ( 0.000 0.711 0.000) 0.711 14.746 ( 0.000 0.093 0.000) 0.093 15.068 ( -0.000 -0.209 -0.000) 0.209 15.072 ( -0.000 -0.620 -0.000) 0.620 15.120 ( -0.000 -0.044 -0.000) 0.044 15.123 ( -0.000 -0.285 -0.000) 0.285 ======================= Grid point 159 (58/64) ======================= q-point: ( 0.57 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 1.074 -0.000 -0.899) 1.400 1.246 ( -0.564 0.000 4.906) 4.938 1.572 ( -1.754 -0.000 -2.935) 3.419 1.603 ( -3.420 -0.000 0.727) 3.497 1.674 ( 0.882 -0.000 -2.888) 3.020 1.692 ( 0.085 -0.000 -0.421) 0.429 2.009 ( 6.498 -0.000 -4.796) 8.076 2.028 ( 5.777 -0.000 -3.739) 6.881 2.167 ( 3.513 0.000 1.450) 3.801 2.183 ( 3.362 0.000 4.914) 5.954 2.430 ( -1.909 -0.000 0.029) 1.909 2.461 ( -2.499 -0.000 0.261) 2.513 2.486 ( 3.454 0.000 -0.382) 3.476 2.526 ( 3.563 0.000 2.468) 4.335 2.654 ( -1.011 0.000 2.454) 2.654 2.660 ( -1.839 0.000 2.500) 3.104 2.777 ( -4.661 -0.000 -2.126) 5.122 2.807 ( -2.488 -0.000 1.172) 2.750 2.828 ( 1.946 -0.000 -3.372) 3.893 2.870 ( -2.212 0.000 2.306) 3.196 2.968 ( 0.655 -0.000 -3.887) 3.942 2.999 ( -2.776 -0.000 -1.455) 3.134 3.033 ( -1.036 0.000 2.469) 2.677 3.045 ( 3.874 0.000 5.547) 6.766 3.324 ( -3.879 -0.000 -4.951) 6.290 3.404 ( -5.241 0.000 5.259) 7.425 3.443 ( -0.947 -0.000 -1.626) 1.881 3.476 ( -2.580 0.000 2.576) 3.646 3.607 ( 0.580 0.000 -0.032) 0.581 3.614 ( 0.014 0.000 1.166) 1.166 4.171 ( 2.684 -0.000 -2.824) 3.896 4.190 ( 2.186 0.000 -0.269) 2.203 4.312 ( -2.487 -0.000 -3.100) 3.975 4.328 ( -2.744 -0.000 -1.014) 2.925 4.545 ( 3.095 -0.000 -1.780) 3.571 4.567 ( 1.635 0.000 1.172) 2.012 4.792 ( 0.269 0.000 -0.020) 0.269 4.798 ( 0.004 0.000 0.936) 0.936 4.936 ( 0.318 0.000 0.349) 0.472 4.943 ( -0.183 0.000 1.176) 1.190 5.093 ( 0.918 -0.000 -0.918) 1.298 5.110 ( 0.037 0.000 1.259) 1.259 5.852 ( 0.616 0.000 -0.070) 0.620 5.853 ( 1.122 0.000 0.115) 1.128 5.879 ( -0.606 -0.000 -0.337) 0.693 5.884 ( -1.494 -0.000 0.257) 1.516 10.424 ( 0.151 -0.000 -0.436) 0.461 10.431 ( -0.225 0.000 0.444) 0.498 10.615 ( -0.122 -0.000 -0.097) 0.156 10.617 ( -0.186 -0.000 0.076) 0.201 11.418 ( -0.327 -0.000 -0.095) 0.341 11.421 ( -0.468 -0.000 0.225) 0.519 11.467 ( 0.903 -0.000 -1.080) 1.408 11.474 ( 0.525 0.000 -0.253) 0.582 14.743 ( 0.246 0.000 -0.006) 0.247 14.744 ( 0.216 0.000 0.046) 0.221 15.068 ( -0.101 -0.000 -0.146) 0.177 15.071 ( -0.225 0.000 0.163) 0.278 15.123 ( -0.294 0.000 -0.010) 0.294 15.123 ( -0.294 0.000 -0.010) 0.294 ======================= Grid point 167 (59/64) ======================= q-point: ( 0.57 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -0.000 12.124 4.382) 12.892 1.280 ( -0.000 6.481 2.278) 6.869 1.409 ( -0.000 6.731 -3.539) 7.605 1.601 ( -0.000 0.129 -0.025) 0.131 1.694 ( -0.000 -2.872 -0.385) 2.897 1.783 ( -0.000 -16.854 -5.494) 17.727 2.018 ( -0.000 2.373 -5.303) 5.810 2.027 ( -0.000 3.341 -4.025) 5.231 2.080 ( 0.000 15.856 5.893) 16.916 2.295 ( 0.000 -2.930 -1.958) 3.524 2.418 ( -0.000 2.064 3.277) 3.873 2.459 ( -0.000 -2.646 1.580) 3.082 2.525 ( -0.000 4.309 0.807) 4.384 2.573 ( -0.000 6.198 1.986) 6.509 2.632 ( -0.000 -4.383 1.036) 4.504 2.670 ( -0.000 4.321 3.151) 5.348 2.726 ( 0.000 -1.545 0.137) 1.552 2.801 ( -0.000 1.007 0.086) 1.011 2.850 ( -0.000 -5.288 3.697) 6.453 2.859 ( -0.000 -1.982 -2.549) 3.229 2.951 ( -0.000 -0.786 -0.026) 0.786 2.953 ( 0.000 0.411 -2.446) 2.481 3.037 ( -0.000 4.173 1.366) 4.391 3.125 ( -0.000 -3.408 1.591) 3.761 3.295 ( -0.000 2.197 2.754) 3.523 3.331 ( -0.000 -1.833 -0.645) 1.943 3.420 ( 0.000 2.922 1.868) 3.468 3.502 ( -0.000 -4.820 0.880) 4.900 3.604 ( -0.000 1.361 1.198) 1.813 3.644 ( -0.000 -2.615 0.941) 2.779 4.154 ( 0.000 7.992 -5.403) 9.647 4.187 ( 0.000 -0.073 -3.249) 3.250 4.227 ( -0.000 -0.784 -0.717) 1.063 4.366 ( -0.000 -9.712 -3.227) 10.234 4.557 ( -0.000 1.771 -1.143) 2.108 4.583 ( 0.000 -0.284 -2.320) 2.337 4.780 ( 0.000 1.011 2.956) 3.125 4.839 ( 0.000 -4.279 1.392) 4.499 4.938 ( -0.000 0.901 1.323) 1.600 4.960 ( -0.000 -1.387 0.991) 1.704 5.105 ( 0.000 0.691 0.561) 0.890 5.109 ( 0.000 0.192 0.440) 0.480 5.841 ( 0.000 1.051 0.093) 1.055 5.865 ( 0.000 -1.278 -0.234) 1.299 5.867 ( 0.000 1.184 0.229) 1.206 5.891 ( 0.000 -1.196 -0.141) 1.204 10.417 ( 0.000 1.171 0.118) 1.176 10.432 ( 0.000 -0.345 -0.162) 0.381 10.620 ( -0.000 -1.054 -0.003) 1.054 10.622 ( -0.000 -1.314 -0.035) 1.314 11.414 ( -0.000 0.213 0.172) 0.274 11.418 ( -0.000 -0.208 0.000) 0.208 11.468 ( 0.000 0.150 -1.244) 1.253 11.472 ( 0.000 -0.242 -1.243) 1.266 14.741 ( 0.000 0.685 0.075) 0.689 14.746 ( 0.000 0.128 -0.002) 0.128 15.068 ( -0.000 -0.216 0.017) 0.217 15.072 ( -0.000 -0.590 -0.030) 0.591 15.120 ( 0.000 -0.073 0.025) 0.077 15.123 ( 0.000 -0.291 -0.005) 0.291 ======================= Grid point 168 (60/64) ======================= q-point: ( 0.71 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 2.244 0.000 2.125) 3.091 1.346 ( -2.638 0.000 7.688) 8.128 1.516 ( -1.838 -0.000 -4.222) 4.605 1.552 ( -3.197 -0.000 -7.339) 8.005 1.648 ( 1.307 0.000 0.453) 1.383 1.674 ( -0.270 -0.000 -1.416) 1.442 1.928 ( 4.840 -0.000 -6.047) 7.746 1.948 ( 5.359 -0.000 -5.380) 7.594 2.199 ( 2.243 0.000 3.600) 4.241 2.258 ( 2.544 0.000 2.714) 3.720 2.414 ( 4.146 -0.000 -2.400) 4.790 2.473 ( 1.134 0.000 4.408) 4.551 2.525 ( -1.305 0.000 2.809) 3.097 2.557 ( 0.838 0.000 1.682) 1.879 2.703 ( -0.875 0.000 2.584) 2.728 2.718 ( -1.687 0.000 2.968) 3.414 2.758 ( 0.055 0.000 1.192) 1.194 2.773 ( 2.146 -0.000 -3.247) 3.892 2.791 ( 3.700 -0.000 -3.022) 4.777 2.897 ( -1.438 -0.000 0.251) 1.460 2.950 ( -8.167 -0.000 2.436) 8.523 2.994 ( -3.036 -0.000 1.148) 3.246 3.069 ( -0.808 0.000 1.880) 2.046 3.131 ( 2.282 0.000 5.136) 5.620 3.258 ( -2.258 -0.000 -3.405) 4.086 3.425 ( 0.054 -0.000 -0.826) 0.828 3.478 ( -5.824 0.000 4.322) 7.252 3.518 ( -3.699 0.000 2.702) 4.581 3.608 ( 1.391 0.000 0.002) 1.391 3.646 ( -0.902 0.000 2.639) 2.788 4.107 ( 2.972 -0.000 -5.228) 6.014 4.167 ( 1.517 -0.000 -2.478) 2.905 4.246 ( -2.274 -0.000 -4.928) 5.427 4.294 ( -2.680 -0.000 -2.804) 3.878 4.510 ( 4.219 -0.000 -2.670) 4.993 4.578 ( 0.167 0.000 0.136) 0.216 4.793 ( 1.026 0.000 0.108) 1.032 4.820 ( -0.240 0.000 1.673) 1.690 4.951 ( 0.466 0.000 1.465) 1.538 4.967 ( -0.559 0.000 1.821) 1.905 5.083 ( 2.040 0.000 -0.445) 2.088 5.129 ( -0.450 0.000 1.156) 1.241 5.850 ( -0.039 -0.000 -0.090) 0.098 5.855 ( 1.415 0.000 0.157) 1.424 5.874 ( 0.385 -0.000 -0.263) 0.466 5.886 ( -2.151 -0.000 0.128) 2.155 10.418 ( 0.463 -0.000 -0.341) 0.575 10.437 ( -0.599 0.000 0.374) 0.706 10.614 ( -0.062 -0.000 -0.095) 0.114 10.618 ( -0.246 -0.000 0.048) 0.251 11.418 ( -0.121 -0.000 -0.000) 0.121 11.425 ( -0.535 0.000 0.271) 0.599 11.444 ( 1.036 -0.000 -1.811) 2.086 11.462 ( -0.008 -0.000 -1.161) 1.161 14.743 ( 0.279 0.000 0.023) 0.280 14.744 ( 0.193 0.000 0.066) 0.204 15.066 ( -0.012 -0.000 -0.107) 0.107 15.073 ( -0.365 -0.000 0.146) 0.393 15.123 ( -0.270 -0.000 -0.029) 0.271 15.123 ( -0.257 -0.000 -0.019) 0.258 ======================= Grid point 176 (61/64) ======================= q-point: ( 0.71 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -0.000 9.601 6.718) 11.718 1.307 ( -0.000 13.431 0.854) 13.458 1.380 ( 0.000 -2.942 0.567) 2.996 1.584 ( 0.000 -6.133 -4.226) 7.448 1.674 ( -0.000 -6.691 -5.758) 8.827 1.693 ( 0.000 -2.894 0.177) 2.899 1.915 ( -0.000 1.910 -7.586) 7.823 1.937 ( 0.000 -0.221 -5.261) 5.265 2.227 ( -0.000 7.513 9.991) 12.501 2.288 ( 0.000 0.919 1.380) 1.659 2.436 ( -0.000 3.523 -0.877) 3.631 2.477 ( 0.000 -1.318 0.037) 1.318 2.565 ( 0.000 3.533 3.694) 5.111 2.594 ( 0.000 4.629 1.029) 4.742 2.654 ( -0.000 -2.103 1.982) 2.890 2.719 ( 0.000 1.403 1.952) 2.404 2.741 ( -0.000 4.916 3.066) 5.794 2.793 ( 0.000 1.981 -0.664) 2.090 2.817 ( 0.000 -0.307 -2.308) 2.328 2.877 ( -0.000 0.710 -0.386) 0.808 2.913 ( -0.000 1.840 -2.487) 3.094 2.979 ( 0.000 -7.823 2.206) 8.129 3.059 ( -0.000 2.306 1.484) 2.742 3.144 ( -0.000 -5.205 0.048) 5.205 3.329 ( -0.000 2.145 1.110) 2.415 3.344 ( -0.000 0.638 3.189) 3.252 3.461 ( -0.000 2.126 3.218) 3.857 3.520 ( -0.000 -3.821 1.300) 4.036 3.623 ( -0.000 1.180 1.101) 1.614 3.658 ( -0.000 -2.234 0.631) 2.321 4.068 ( -0.000 7.781 -5.009) 9.254 4.121 ( 0.000 0.546 -4.928) 4.958 4.213 ( 0.000 -2.243 -0.810) 2.385 4.304 ( -0.000 -9.324 -4.410) 10.314 4.532 ( -0.000 3.102 -1.839) 3.606 4.542 ( -0.000 2.751 -2.683) 3.843 4.828 ( -0.000 -3.744 2.913) 4.744 4.861 ( -0.000 -6.540 1.229) 6.655 4.961 ( -0.000 0.864 1.606) 1.824 4.978 ( -0.000 -0.803 1.120) 1.379 5.115 ( -0.000 0.556 0.690) 0.886 5.118 ( 0.000 0.278 0.575) 0.638 5.843 ( 0.000 0.944 0.228) 0.972 5.860 ( -0.000 -0.637 -0.376) 0.739 5.872 ( -0.000 0.537 0.352) 0.642 5.888 ( -0.000 -1.137 -0.270) 1.169 10.419 ( 0.000 0.950 0.192) 0.969 10.429 ( 0.000 -0.022 -0.224) 0.225 10.620 ( -0.000 -1.096 0.008) 1.096 10.622 ( -0.000 -1.281 -0.056) 1.283 11.417 ( 0.000 0.347 0.146) 0.376 11.417 ( 0.000 0.262 -0.169) 0.312 11.446 ( 0.000 -0.189 -1.471) 1.483 11.450 ( 0.000 -0.557 -1.370) 1.479 14.742 ( 0.000 0.607 0.115) 0.618 14.746 ( 0.000 0.221 -0.025) 0.223 15.069 ( -0.000 -0.247 0.039) 0.250 15.071 ( -0.000 -0.510 -0.053) 0.513 15.121 ( 0.000 -0.143 0.039) 0.149 15.122 ( 0.000 -0.295 -0.014) 0.296 ======================= Grid point 177 (62/64) ======================= q-point: ( 0.86 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 2.753 0.000 2.728) 3.876 1.437 ( -2.499 -0.000 -0.948) 2.673 1.438 ( -1.155 -0.000 -6.211) 6.317 1.480 ( -5.803 0.000 4.407) 7.287 1.657 ( 0.307 -0.000 -0.741) 0.803 1.669 ( 0.693 0.000 2.180) 2.287 1.825 ( 3.558 -0.000 -6.777) 7.654 1.876 ( 3.532 -0.000 -3.944) 5.294 2.241 ( 10.487 0.000 -3.281) 10.988 2.274 ( 0.284 0.000 5.181) 5.189 2.422 ( -3.364 0.000 2.131) 3.982 2.529 ( 4.210 0.000 2.205) 4.752 2.567 ( 4.310 0.000 2.762) 5.119 2.582 ( -3.990 -0.000 1.621) 4.307 2.695 ( 5.456 -0.000 -3.303) 6.378 2.727 ( 5.849 0.000 -0.692) 5.890 2.743 ( 1.728 -0.000 -1.432) 2.244 2.747 ( -6.046 -0.000 -0.402) 6.059 2.812 ( 2.262 0.000 2.984) 3.744 2.893 ( -3.781 -0.000 -0.153) 3.784 3.007 ( -7.747 0.000 3.915) 8.680 3.038 ( -5.025 0.000 4.103) 6.487 3.082 ( -1.561 -0.000 -0.259) 1.582 3.168 ( -4.732 -0.000 -1.211) 4.884 3.243 ( 5.392 0.000 1.978) 5.744 3.417 ( 0.853 0.000 -0.273) 0.895 3.541 ( -5.506 0.000 3.843) 6.714 3.552 ( -4.029 -0.000 1.630) 4.347 3.606 ( 1.990 0.000 -0.203) 2.000 3.677 ( -1.946 -0.000 0.871) 2.132 4.026 ( 3.196 -0.000 -4.596) 5.598 4.130 ( -0.015 -0.000 -1.652) 1.652 4.176 ( -1.654 -0.000 -3.939) 4.273 4.256 ( -2.645 -0.000 -1.882) 3.246 4.470 ( 4.972 0.000 -2.252) 5.458 4.574 ( -1.018 -0.000 -0.479) 1.125 4.794 ( 2.122 0.000 0.020) 2.122 4.843 ( -0.392 0.000 1.141) 1.206 4.973 ( 0.136 0.000 1.188) 1.196 4.993 ( -0.814 0.000 1.339) 1.567 5.079 ( 3.122 0.000 -0.128) 3.124 5.143 ( -0.561 0.000 0.630) 0.843 5.849 ( -0.488 -0.000 -0.101) 0.499 5.857 ( 1.559 0.000 0.119) 1.564 5.871 ( 1.066 0.000 -0.102) 1.071 5.888 ( -2.566 -0.000 0.042) 2.566 10.414 ( 0.669 0.000 -0.182) 0.694 10.442 ( -0.880 -0.000 0.222) 0.908 10.613 ( -0.014 -0.000 -0.062) 0.063 10.618 ( -0.292 -0.000 0.022) 0.292 11.415 ( 1.180 -0.000 -0.854) 1.456 11.421 ( -0.100 -0.000 -0.484) 0.494 11.428 ( -0.413 -0.000 0.148) 0.439 11.444 ( -0.616 -0.000 -0.974) 1.152 14.744 ( 0.304 0.000 0.022) 0.305 14.745 ( 0.179 0.000 0.048) 0.185 15.065 ( 0.040 -0.000 -0.056) 0.068 15.075 ( -0.482 -0.000 0.089) 0.490 15.122 ( -0.227 -0.000 -0.025) 0.228 15.123 ( -0.221 -0.000 -0.014) 0.221 ======================= Grid point 179 (63/64) ======================= q-point: ( 1.00 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 2.713 0.000 0.000) 2.713 1.387 ( -0.409 -0.000 -0.000) 0.409 1.415 ( -2.942 -0.000 -0.000) 2.942 1.535 ( -7.711 -0.000 -0.000) 7.711 1.652 ( 0.929 0.000 0.000) 0.929 1.705 ( -0.942 -0.000 -0.000) 0.942 1.750 ( 4.919 0.000 0.000) 4.919 1.840 ( 2.158 0.000 0.000) 2.158 2.209 ( 14.431 0.000 0.000) 14.431 2.321 ( -1.064 -0.000 -0.000) 1.064 2.441 ( -6.162 -0.000 -0.000) 6.162 2.543 ( 4.593 0.000 0.000) 4.593 2.596 ( -5.650 -0.000 -0.000) 5.650 2.599 ( 6.897 0.000 0.000) 6.897 2.658 ( 6.695 0.000 0.000) 6.695 2.706 ( 10.575 0.000 0.000) 10.575 2.744 ( -0.611 -0.000 -0.000) 0.611 2.745 ( -6.849 -0.000 -0.000) 6.849 2.835 ( 2.157 0.000 0.000) 2.157 2.893 ( -5.400 -0.000 -0.000) 5.400 3.055 ( 1.147 0.000 0.000) 1.147 3.063 ( -9.487 -0.000 -0.000) 9.487 3.085 ( -8.795 -0.000 -0.000) 8.795 3.143 ( -2.831 -0.000 -0.000) 2.831 3.267 ( 6.379 0.000 0.000) 6.379 3.415 ( 1.266 0.000 0.000) 1.266 3.565 ( -3.966 -0.000 -0.000) 3.966 3.578 ( -5.729 -0.000 -0.000) 5.729 3.604 ( 2.157 0.000 0.000) 2.157 3.677 ( -1.653 -0.000 -0.000) 1.653 3.987 ( 3.341 0.000 0.000) 3.341 4.126 ( -4.830 -0.000 -0.000) 4.830 4.135 ( 2.465 0.000 0.000) 2.465 4.241 ( -2.727 -0.000 -0.000) 2.727 4.451 ( 5.281 0.000 0.000) 5.281 4.569 ( -1.486 -0.000 -0.000) 1.486 4.794 ( 2.627 0.000 0.000) 2.627 4.852 ( -0.433 -0.000 -0.000) 0.433 4.983 ( -0.111 -0.000 -0.000) 0.111 5.004 ( -0.931 -0.000 -0.000) 0.931 5.078 ( 3.617 0.000 0.000) 3.617 5.148 ( -0.539 -0.000 -0.000) 0.539 5.848 ( -0.593 -0.000 -0.000) 0.593 5.858 ( 1.604 0.000 0.000) 1.604 5.871 ( 1.255 0.000 0.000) 1.255 5.888 ( -2.712 -0.000 -0.000) 2.712 10.412 ( 0.742 0.000 0.000) 0.742 10.444 ( -0.986 -0.000 -0.000) 0.986 10.612 ( 0.005 0.000 0.000) 0.005 10.618 ( -0.309 -0.000 -0.000) 0.309 11.405 ( 1.346 0.000 0.000) 1.346 11.420 ( -0.220 -0.000 -0.000) 0.220 11.429 ( -0.055 -0.000 -0.000) 0.055 11.436 ( -1.162 -0.000 -0.000) 1.162 14.744 ( 0.314 0.000 0.000) 0.314 14.746 ( 0.175 0.000 0.000) 0.175 15.065 ( 0.056 0.000 0.000) 0.056 15.076 ( -0.529 -0.000 -0.000) 0.529 15.122 ( -0.206 -0.000 -0.000) 0.206 15.123 ( -0.205 -0.000 -0.000) 0.205 ======================= Grid point 188 (64/64) ======================= q-point: ( 0.86 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -0.000 5.590 5.094) 7.563 1.337 ( -0.000 5.588 3.543) 6.616 1.394 ( -0.000 -1.208 0.266) 1.237 1.460 ( 0.000 -6.538 -8.714) 10.894 1.656 ( -0.000 1.970 1.491) 2.470 1.687 ( -0.000 -0.067 -1.521) 1.523 1.834 ( -0.000 -0.059 -1.775) 1.776 1.861 ( -0.000 -2.045 -4.161) 4.636 2.326 ( -0.000 1.709 2.928) 3.390 2.341 ( -0.000 -0.643 3.266) 3.328 2.421 ( -0.000 4.529 0.431) 4.549 2.457 ( -0.000 -0.406 -2.474) 2.507 2.602 ( -0.000 3.482 0.956) 3.611 2.605 ( 0.000 4.396 0.368) 4.411 2.691 ( -0.000 -1.033 2.548) 2.750 2.723 ( -0.000 -0.966 -1.180) 1.525 2.779 ( -0.000 0.456 0.154) 0.482 2.784 ( -0.000 0.798 -0.492) 0.937 2.848 ( -0.000 6.309 6.666) 9.179 2.869 ( -0.000 2.499 -0.184) 2.506 2.884 ( -0.000 3.658 -0.491) 3.691 2.963 ( -0.000 -0.793 -4.804) 4.869 3.083 ( -0.000 -0.584 1.769) 1.863 3.117 ( -0.000 -3.492 -2.654) 4.386 3.366 ( -0.000 1.209 2.543) 2.816 3.379 ( -0.000 0.214 0.983) 1.006 3.510 ( -0.000 0.490 2.788) 2.830 3.533 ( -0.000 -2.051 -0.035) 2.051 3.638 ( 0.000 0.204 1.092) 1.111 3.656 ( 0.000 -1.579 -0.919) 1.827 4.022 ( 0.000 5.342 -0.554) 5.371 4.050 ( 0.000 2.189 -3.814) 4.398 4.212 ( -0.000 -4.624 0.865) 4.704 4.243 ( -0.000 -7.298 -3.222) 7.978 4.509 ( -0.000 3.891 -0.903) 3.994 4.511 ( -0.000 3.920 -1.198) 4.099 4.862 ( -0.000 -6.567 1.444) 6.724 4.872 ( -0.000 -7.429 0.083) 7.430 4.982 ( -0.000 0.474 0.996) 1.103 4.989 ( -0.000 -0.207 0.177) 0.272 5.124 ( -0.000 0.408 0.328) 0.524 5.124 ( -0.000 0.319 0.237) 0.398 5.848 ( 0.000 0.598 0.348) 0.692 5.854 ( -0.000 0.043 -0.405) 0.407 5.877 ( 0.000 -0.177 0.381) 0.420 5.883 ( 0.000 -0.782 -0.352) 0.857 10.423 ( -0.000 0.663 0.215) 0.697 10.426 ( -0.000 0.337 -0.222) 0.403 10.620 ( 0.000 -1.159 0.033) 1.160 10.621 ( 0.000 -1.227 -0.054) 1.228 11.414 ( -0.000 0.812 -0.178) 0.832 11.416 ( 0.000 0.885 -0.350) 0.951 11.432 ( -0.000 -0.925 -0.192) 0.944 11.435 ( 0.000 -0.985 -0.547) 1.127 14.744 ( 0.000 0.490 0.107) 0.501 14.745 ( 0.000 0.352 -0.068) 0.358 15.070 ( -0.000 -0.313 0.057) 0.318 15.070 ( -0.000 -0.408 -0.063) 0.413 15.122 ( 0.000 -0.222 0.038) 0.225 15.122 ( 0.000 -0.276 -0.027) 0.278 =================== 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 3/20580 10.0 107.975 158.940 195.366 0.000 -0.000 0.000 3/20580 20.0 14.127 23.612 27.643 0.000 -0.000 0.000 3/20580 30.0 5.317 9.044 10.647 0.000 -0.000 0.000 3/20580 40.0 3.047 5.166 6.100 0.000 -0.000 0.000 3/20580 50.0 2.114 3.558 4.202 0.000 -0.000 0.000 3/20580 60.0 1.625 2.715 3.200 0.000 -0.000 0.000 3/20580 70.0 1.326 2.205 2.590 0.000 -0.000 0.000 3/20580 80.0 1.126 1.866 2.180 0.000 -0.000 0.000 3/20580 90.0 0.982 1.626 1.887 0.000 -0.000 0.000 3/20580 100.0 0.874 1.446 1.666 0.000 -0.000 0.000 3/20580 110.0 0.789 1.307 1.493 0.000 -0.000 0.000 3/20580 120.0 0.721 1.195 1.354 0.000 -0.000 0.000 3/20580 130.0 0.664 1.103 1.239 0.000 -0.000 0.000 3/20580 140.0 0.617 1.026 1.143 0.000 -0.000 0.000 3/20580 150.0 0.576 0.960 1.062 0.000 -0.000 0.000 3/20580 160.0 0.541 0.902 0.991 0.000 -0.000 0.000 3/20580 170.0 0.509 0.852 0.929 0.000 -0.000 0.000 3/20580 180.0 0.482 0.807 0.875 0.000 -0.000 0.000 3/20580 190.0 0.457 0.767 0.827 0.000 -0.000 0.000 3/20580 200.0 0.435 0.730 0.784 0.000 -0.000 0.000 3/20580 210.0 0.415 0.697 0.746 0.000 -0.000 0.000 3/20580 220.0 0.397 0.667 0.711 0.000 -0.000 0.000 3/20580 230.0 0.380 0.640 0.679 0.000 -0.000 0.000 3/20580 240.0 0.365 0.615 0.650 0.000 -0.000 0.000 3/20580 250.0 0.350 0.591 0.623 0.000 -0.000 0.000 3/20580 260.0 0.337 0.570 0.599 0.000 -0.000 0.000 3/20580 270.0 0.325 0.550 0.576 0.000 -0.000 0.000 3/20580 280.0 0.314 0.531 0.555 0.000 -0.000 0.000 3/20580 290.0 0.303 0.513 0.536 0.000 -0.000 0.000 3/20580 300.0 0.294 0.497 0.518 0.000 -0.000 0.000 3/20580 310.0 0.284 0.481 0.501 0.000 -0.000 0.000 3/20580 320.0 0.276 0.467 0.485 0.000 -0.000 0.000 3/20580 330.0 0.267 0.453 0.470 0.000 -0.000 0.000 3/20580 340.0 0.260 0.441 0.456 0.000 -0.000 0.000 3/20580 350.0 0.252 0.428 0.443 0.000 -0.000 0.000 3/20580 360.0 0.246 0.417 0.430 0.000 -0.000 0.000 3/20580 370.0 0.239 0.406 0.419 0.000 -0.000 0.000 3/20580 380.0 0.233 0.396 0.407 0.000 -0.000 0.000 3/20580 390.0 0.227 0.386 0.397 0.000 -0.000 0.000 3/20580 400.0 0.221 0.376 0.387 0.000 -0.000 0.000 3/20580 410.0 0.216 0.367 0.377 0.000 -0.000 0.000 3/20580 420.0 0.211 0.359 0.368 0.000 -0.000 0.000 3/20580 430.0 0.206 0.351 0.360 0.000 -0.000 0.000 3/20580 440.0 0.202 0.343 0.351 0.000 -0.000 0.000 3/20580 450.0 0.197 0.336 0.344 0.000 -0.000 0.000 3/20580 460.0 0.193 0.328 0.336 0.000 -0.000 0.000 3/20580 470.0 0.189 0.322 0.329 0.000 -0.000 0.000 3/20580 480.0 0.185 0.315 0.322 0.000 -0.000 0.000 3/20580 490.0 0.181 0.309 0.315 0.000 -0.000 0.000 3/20580 500.0 0.178 0.303 0.309 0.000 -0.000 0.000 3/20580 510.0 0.174 0.297 0.303 0.000 -0.000 0.000 3/20580 520.0 0.171 0.291 0.297 0.000 -0.000 0.000 3/20580 530.0 0.168 0.286 0.291 0.000 -0.000 0.000 3/20580 540.0 0.165 0.281 0.286 0.000 -0.000 0.000 3/20580 550.0 0.162 0.276 0.281 0.000 -0.000 0.000 3/20580 560.0 0.159 0.271 0.276 0.000 -0.000 0.000 3/20580 570.0 0.156 0.266 0.271 0.000 -0.000 0.000 3/20580 580.0 0.154 0.262 0.266 0.000 -0.000 0.000 3/20580 590.0 0.151 0.257 0.262 0.000 -0.000 0.000 3/20580 600.0 0.148 0.253 0.257 0.000 -0.000 0.000 3/20580 610.0 0.146 0.249 0.253 0.000 -0.000 0.000 3/20580 620.0 0.144 0.245 0.249 0.000 -0.000 0.000 3/20580 630.0 0.141 0.241 0.245 0.000 -0.000 0.000 3/20580 640.0 0.139 0.237 0.241 0.000 -0.000 0.000 3/20580 650.0 0.137 0.234 0.237 0.000 -0.000 0.000 3/20580 660.0 0.135 0.230 0.234 0.000 -0.000 0.000 3/20580 670.0 0.133 0.227 0.230 0.000 -0.000 0.000 3/20580 680.0 0.131 0.224 0.227 0.000 -0.000 0.000 3/20580 690.0 0.129 0.220 0.224 0.000 -0.000 0.000 3/20580 700.0 0.127 0.217 0.220 0.000 -0.000 0.000 3/20580 710.0 0.126 0.214 0.217 0.000 -0.000 0.000 3/20580 720.0 0.124 0.211 0.214 0.000 -0.000 0.000 3/20580 730.0 0.122 0.208 0.211 0.000 -0.000 0.000 3/20580 740.0 0.121 0.206 0.209 0.000 -0.000 0.000 3/20580 750.0 0.119 0.203 0.206 0.000 -0.000 0.000 3/20580 760.0 0.117 0.200 0.203 0.000 -0.000 0.000 3/20580 770.0 0.116 0.198 0.200 0.000 -0.000 0.000 3/20580 780.0 0.114 0.195 0.198 0.000 -0.000 0.000 3/20580 790.0 0.113 0.193 0.195 0.000 -0.000 0.000 3/20580 800.0 0.112 0.190 0.193 0.000 -0.000 0.000 3/20580 810.0 0.110 0.188 0.190 0.000 -0.000 0.000 3/20580 820.0 0.109 0.186 0.188 0.000 -0.000 0.000 3/20580 830.0 0.108 0.183 0.186 0.000 -0.000 0.000 3/20580 840.0 0.106 0.181 0.184 0.000 -0.000 0.000 3/20580 850.0 0.105 0.179 0.181 0.000 -0.000 0.000 3/20580 860.0 0.104 0.177 0.179 0.000 -0.000 0.000 3/20580 870.0 0.103 0.175 0.177 0.000 -0.000 0.000 3/20580 880.0 0.101 0.173 0.175 0.000 -0.000 0.000 3/20580 890.0 0.100 0.171 0.173 0.000 -0.000 0.000 3/20580 900.0 0.099 0.169 0.171 0.000 -0.000 0.000 3/20580 910.0 0.098 0.167 0.169 0.000 -0.000 0.000 3/20580 920.0 0.097 0.166 0.168 0.000 -0.000 0.000 3/20580 930.0 0.096 0.164 0.166 0.000 -0.000 0.000 3/20580 940.0 0.095 0.162 0.164 0.000 -0.000 0.000 3/20580 950.0 0.094 0.160 0.162 0.000 -0.000 0.000 3/20580 960.0 0.093 0.159 0.161 0.000 -0.000 0.000 3/20580 970.0 0.092 0.157 0.159 0.000 -0.000 0.000 3/20580 980.0 0.091 0.156 0.157 0.000 -0.000 0.000 3/20580 990.0 0.090 0.154 0.156 0.000 -0.000 0.000 3/20580 1000.0 0.089 0.152 0.154 0.000 -0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:46:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|