----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:02:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.585316499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.819001460000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.659571110000003 Atomic positions (fractional): *1 K 0.05385385770083 0.34286595684381 0.77772897062898 39.098 2 K 0.55385385770083 0.15713404315619 0.22227102937102 39.098 3 K 0.94614614229917 0.84286595684381 0.72227102937102 39.098 4 K 0.44614614229917 0.65713404315619 0.27772897062898 39.098 5 K 0.94614614229917 0.65713404315619 0.22227102937102 39.098 6 K 0.44614614229917 0.84286595684381 0.77772897062898 39.098 7 K 0.05385385770083 0.15713404315619 0.27772897062898 39.098 8 K 0.55385385770083 0.34286595684381 0.72227102937102 39.098 *9 K 0.38621671372300 0.01381974712110 0.55876547792344 39.098 10 K 0.88621671372300 0.48618025287890 0.44123452207656 39.098 11 K 0.61378328627700 0.51381974712110 0.94123452207656 39.098 12 K 0.11378328627700 0.98618025287890 0.05876547792344 39.098 13 K 0.61378328627700 0.98618025287890 0.44123452207656 39.098 14 K 0.11378328627700 0.51381974712110 0.55876547792344 39.098 15 K 0.38621671372300 0.48618025287890 0.05876547792344 39.098 16 K 0.88621671372300 0.01381974712110 0.94123452207656 39.098 *17 K 0.05906413342239 0.07192301175892 0.60882929527376 39.098 18 K 0.55906413342240 0.42807698824108 0.39117070472624 39.098 19 K 0.94093586657760 0.57192301175892 0.89117070472624 39.098 20 K 0.44093586657760 0.92807698824108 0.10882929527376 39.098 21 K 0.94093586657760 0.92807698824108 0.39117070472624 39.098 22 K 0.44093586657760 0.57192301175892 0.60882929527376 39.098 23 K 0.05906413342239 0.42807698824108 0.10882929527376 39.098 24 K 0.55906413342240 0.07192301175892 0.89117070472624 39.098 *25 K 0.17855223299371 0.64859572682333 0.76733608925478 39.098 26 K 0.67855223299371 0.85140427317667 0.23266391074522 39.098 27 K 0.82144776700629 0.14859572682333 0.73266391074522 39.098 28 K 0.32144776700629 0.35140427317667 0.26733608925478 39.098 29 K 0.82144776700629 0.35140427317667 0.23266391074522 39.098 30 K 0.32144776700629 0.14859572682333 0.76733608925478 39.098 31 K 0.17855223299371 0.85140427317667 0.26733608925478 39.098 32 K 0.67855223299371 0.64859572682333 0.73266391074522 39.098 *33 K 0.27303358073267 0.78875068431284 0.48427341597124 39.098 34 K 0.77303358073267 0.71124931568716 0.51572658402876 39.098 35 K 0.72696641926733 0.28875068431284 0.01572658402876 39.098 36 K 0.22696641926733 0.21124931568717 0.98427341597124 39.098 37 K 0.72696641926733 0.21124931568717 0.51572658402876 39.098 38 K 0.22696641926733 0.28875068431284 0.48427341597124 39.098 39 K 0.27303358073267 0.71124931568716 0.98427341597124 39.098 40 K 0.77303358073267 0.78875068431284 0.01572658402876 39.098 *41 Ga 0.16454954007251 0.93575726347126 0.83555200288456 69.723 42 Ga 0.66454954007251 0.56424273652874 0.16444799711544 69.723 43 Ga 0.83545045992749 0.43575726347126 0.66444799711544 69.723 44 Ga 0.33545045992749 0.06424273652874 0.33555200288456 69.723 45 Ga 0.83545045992749 0.06424273652874 0.16444799711544 69.723 46 Ga 0.33545045992749 0.43575726347126 0.83555200288456 69.723 47 Ga 0.16454954007251 0.56424273652874 0.33555200288456 69.723 48 Ga 0.66454954007251 0.93575726347126 0.66444799711544 69.723 *49 Se 0.06991564816128 0.10027515037429 0.82196628273935 78.960 50 Se 0.56991564816128 0.39972484962571 0.17803371726066 78.960 51 Se 0.93008435183872 0.60027515037429 0.67803371726065 78.960 52 Se 0.43008435183872 0.89972484962571 0.32196628273935 78.960 53 Se 0.93008435183872 0.89972484962571 0.17803371726066 78.960 54 Se 0.43008435183872 0.60027515037429 0.82196628273935 78.960 55 Se 0.06991564816128 0.39972484962571 0.32196628273935 78.960 56 Se 0.56991564816128 0.10027515037429 0.67803371726065 78.960 *57 Se 0.31933327431302 0.96686815047602 0.92707006625016 78.960 58 Se 0.81933327431302 0.53313184952398 0.07292993374984 78.960 59 Se 0.68066672568698 0.46686815047602 0.57292993374984 78.960 60 Se 0.18066672568698 0.03313184952398 0.42707006625016 78.960 61 Se 0.68066672568698 0.03313184952398 0.07292993374984 78.960 62 Se 0.18066672568698 0.46686815047602 0.92707006625016 78.960 63 Se 0.31933327431302 0.53313184952398 0.42707006625016 78.960 64 Se 0.81933327431302 0.96686815047602 0.57292993374984 78.960 *65 Se 0.21420078518672 0.88618214093831 0.69051971779013 78.960 66 Se 0.71420078518672 0.61381785906169 0.30948028220987 78.960 67 Se 0.78579921481328 0.38618214093831 0.80948028220987 78.960 68 Se 0.28579921481328 0.11381785906169 0.19051971779013 78.960 69 Se 0.78579921481328 0.11381785906169 0.30948028220987 78.960 70 Se 0.28579921481328 0.38618214093831 0.69051971779013 78.960 71 Se 0.21420078518672 0.61381785906169 0.19051971779013 78.960 72 Se 0.71420078518672 0.88618214093831 0.80948028220987 78.960 *73 Se 0.05370231699419 0.80884497754462 0.90910969261972 78.960 74 Se 0.55370231699419 0.69115502245538 0.09089030738028 78.960 75 Se 0.94629768300581 0.30884497754462 0.59089030738028 78.960 76 Se 0.44629768300581 0.19115502245538 0.40910969261972 78.960 77 Se 0.94629768300581 0.19115502245538 0.09089030738028 78.960 78 Se 0.44629768300581 0.30884497754462 0.90910969261972 78.960 79 Se 0.05370231699419 0.69115502245538 0.40910969261972 78.960 80 Se 0.55370231699419 0.80884497754462 0.59089030738028 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.585316499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.819001460000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.659571110000003 Atomic positions (fractional): *1 K 0.05385385770083 0.34286595684381 0.77772897062898 39.098 > 1 2 K 0.55385385770083 0.15713404315619 0.22227102937102 39.098 > 2 3 K 0.94614614229917 0.84286595684381 0.72227102937102 39.098 > 3 4 K 0.44614614229917 0.65713404315619 0.27772897062898 39.098 > 4 5 K 0.94614614229917 0.65713404315619 0.22227102937102 39.098 > 5 6 K 0.44614614229917 0.84286595684381 0.77772897062898 39.098 > 6 7 K 0.05385385770083 0.15713404315619 0.27772897062898 39.098 > 7 8 K 0.55385385770083 0.34286595684381 0.72227102937102 39.098 > 8 *9 K 0.38621671372300 0.01381974712110 0.55876547792344 39.098 > 9 10 K 0.88621671372300 0.48618025287890 0.44123452207656 39.098 > 10 11 K 0.61378328627700 0.51381974712110 0.94123452207656 39.098 > 11 12 K 0.11378328627700 0.98618025287890 0.05876547792344 39.098 > 12 13 K 0.61378328627700 0.98618025287890 0.44123452207656 39.098 > 13 14 K 0.11378328627700 0.51381974712110 0.55876547792344 39.098 > 14 15 K 0.38621671372300 0.48618025287890 0.05876547792344 39.098 > 15 16 K 0.88621671372300 0.01381974712110 0.94123452207656 39.098 > 16 *17 K 0.05906413342239 0.07192301175892 0.60882929527376 39.098 > 17 18 K 0.55906413342240 0.42807698824108 0.39117070472624 39.098 > 18 19 K 0.94093586657760 0.57192301175892 0.89117070472624 39.098 > 19 20 K 0.44093586657760 0.92807698824108 0.10882929527376 39.098 > 20 21 K 0.94093586657760 0.92807698824108 0.39117070472624 39.098 > 21 22 K 0.44093586657760 0.57192301175892 0.60882929527376 39.098 > 22 23 K 0.05906413342239 0.42807698824108 0.10882929527376 39.098 > 23 24 K 0.55906413342240 0.07192301175892 0.89117070472624 39.098 > 24 *25 K 0.17855223299371 0.64859572682333 0.76733608925478 39.098 > 25 26 K 0.67855223299371 0.85140427317667 0.23266391074522 39.098 > 26 27 K 0.82144776700629 0.14859572682333 0.73266391074522 39.098 > 27 28 K 0.32144776700629 0.35140427317667 0.26733608925478 39.098 > 28 29 K 0.82144776700629 0.35140427317667 0.23266391074522 39.098 > 29 30 K 0.32144776700629 0.14859572682333 0.76733608925478 39.098 > 30 31 K 0.17855223299371 0.85140427317667 0.26733608925478 39.098 > 31 32 K 0.67855223299371 0.64859572682333 0.73266391074522 39.098 > 32 *33 K 0.27303358073267 0.78875068431284 0.48427341597124 39.098 > 33 34 K 0.77303358073267 0.71124931568716 0.51572658402876 39.098 > 34 35 K 0.72696641926733 0.28875068431284 0.01572658402876 39.098 > 35 36 K 0.22696641926733 0.21124931568717 0.98427341597124 39.098 > 36 37 K 0.72696641926733 0.21124931568717 0.51572658402876 39.098 > 37 38 K 0.22696641926733 0.28875068431284 0.48427341597124 39.098 > 38 39 K 0.27303358073267 0.71124931568716 0.98427341597124 39.098 > 39 40 K 0.77303358073267 0.78875068431284 0.01572658402876 39.098 > 40 *41 Ga 0.16454954007251 0.93575726347126 0.83555200288456 69.723 > 41 42 Ga 0.66454954007251 0.56424273652874 0.16444799711544 69.723 > 42 43 Ga 0.83545045992749 0.43575726347126 0.66444799711544 69.723 > 43 44 Ga 0.33545045992749 0.06424273652874 0.33555200288456 69.723 > 44 45 Ga 0.83545045992749 0.06424273652874 0.16444799711544 69.723 > 45 46 Ga 0.33545045992749 0.43575726347126 0.83555200288456 69.723 > 46 47 Ga 0.16454954007251 0.56424273652874 0.33555200288456 69.723 > 47 48 Ga 0.66454954007251 0.93575726347126 0.66444799711544 69.723 > 48 *49 Se 0.06991564816128 0.10027515037429 0.82196628273935 78.960 > 49 50 Se 0.56991564816128 0.39972484962571 0.17803371726066 78.960 > 50 51 Se 0.93008435183872 0.60027515037429 0.67803371726065 78.960 > 51 52 Se 0.43008435183872 0.89972484962571 0.32196628273935 78.960 > 52 53 Se 0.93008435183872 0.89972484962571 0.17803371726066 78.960 > 53 54 Se 0.43008435183872 0.60027515037429 0.82196628273935 78.960 > 54 55 Se 0.06991564816128 0.39972484962571 0.32196628273935 78.960 > 55 56 Se 0.56991564816128 0.10027515037429 0.67803371726065 78.960 > 56 *57 Se 0.31933327431302 0.96686815047602 0.92707006625016 78.960 > 57 58 Se 0.81933327431302 0.53313184952398 0.07292993374984 78.960 > 58 59 Se 0.68066672568698 0.46686815047602 0.57292993374984 78.960 > 59 60 Se 0.18066672568698 0.03313184952398 0.42707006625016 78.960 > 60 61 Se 0.68066672568698 0.03313184952398 0.07292993374984 78.960 > 61 62 Se 0.18066672568698 0.46686815047602 0.92707006625016 78.960 > 62 63 Se 0.31933327431302 0.53313184952398 0.42707006625016 78.960 > 63 64 Se 0.81933327431302 0.96686815047602 0.57292993374984 78.960 > 64 *65 Se 0.21420078518672 0.88618214093831 0.69051971779013 78.960 > 65 66 Se 0.71420078518672 0.61381785906169 0.30948028220987 78.960 > 66 67 Se 0.78579921481328 0.38618214093831 0.80948028220987 78.960 > 67 68 Se 0.28579921481328 0.11381785906169 0.19051971779013 78.960 > 68 69 Se 0.78579921481328 0.11381785906169 0.30948028220987 78.960 > 69 70 Se 0.28579921481328 0.38618214093831 0.69051971779013 78.960 > 70 71 Se 0.21420078518672 0.61381785906169 0.19051971779013 78.960 > 71 72 Se 0.71420078518672 0.88618214093831 0.80948028220987 78.960 > 72 *73 Se 0.05370231699419 0.80884497754462 0.90910969261972 78.960 > 73 74 Se 0.55370231699419 0.69115502245538 0.09089030738028 78.960 > 74 75 Se 0.94629768300581 0.30884497754462 0.59089030738028 78.960 > 75 76 Se 0.44629768300581 0.19115502245538 0.40910969261972 78.960 > 76 77 Se 0.94629768300581 0.19115502245538 0.09089030738028 78.960 > 77 78 Se 0.44629768300581 0.30884497754462 0.90910969261972 78.960 > 78 79 Se 0.05370231699419 0.69115502245538 0.40910969261972 78.960 > 79 80 Se 0.55370231699419 0.80884497754462 0.59089030738028 78.960 > 80 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.585316499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.819001460000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.659571110000003 Atomic positions (fractional): *1 K 0.05385385770083 0.34286595684381 0.77772897062898 39.098 > 1 2 K 0.55385385770083 0.15713404315619 0.22227102937102 39.098 > 2 3 K 0.94614614229917 0.84286595684381 0.72227102937102 39.098 > 3 4 K 0.44614614229917 0.65713404315619 0.27772897062898 39.098 > 4 5 K 0.94614614229917 0.65713404315619 0.22227102937102 39.098 > 5 6 K 0.44614614229917 0.84286595684381 0.77772897062898 39.098 > 6 7 K 0.05385385770083 0.15713404315619 0.27772897062898 39.098 > 7 8 K 0.55385385770083 0.34286595684381 0.72227102937102 39.098 > 8 *9 K 0.38621671372300 0.01381974712110 0.55876547792344 39.098 > 9 10 K 0.88621671372300 0.48618025287890 0.44123452207656 39.098 > 10 11 K 0.61378328627700 0.51381974712110 0.94123452207656 39.098 > 11 12 K 0.11378328627700 0.98618025287890 0.05876547792344 39.098 > 12 13 K 0.61378328627700 0.98618025287890 0.44123452207656 39.098 > 13 14 K 0.11378328627700 0.51381974712110 0.55876547792344 39.098 > 14 15 K 0.38621671372300 0.48618025287890 0.05876547792344 39.098 > 15 16 K 0.88621671372300 0.01381974712110 0.94123452207656 39.098 > 16 *17 K 0.05906413342239 0.07192301175892 0.60882929527376 39.098 > 17 18 K 0.55906413342240 0.42807698824108 0.39117070472624 39.098 > 18 19 K 0.94093586657760 0.57192301175892 0.89117070472624 39.098 > 19 20 K 0.44093586657760 0.92807698824108 0.10882929527376 39.098 > 20 21 K 0.94093586657760 0.92807698824108 0.39117070472624 39.098 > 21 22 K 0.44093586657760 0.57192301175892 0.60882929527376 39.098 > 22 23 K 0.05906413342239 0.42807698824108 0.10882929527376 39.098 > 23 24 K 0.55906413342240 0.07192301175892 0.89117070472624 39.098 > 24 *25 K 0.17855223299371 0.64859572682333 0.76733608925478 39.098 > 25 26 K 0.67855223299371 0.85140427317667 0.23266391074522 39.098 > 26 27 K 0.82144776700629 0.14859572682333 0.73266391074522 39.098 > 27 28 K 0.32144776700629 0.35140427317667 0.26733608925478 39.098 > 28 29 K 0.82144776700629 0.35140427317667 0.23266391074522 39.098 > 29 30 K 0.32144776700629 0.14859572682333 0.76733608925478 39.098 > 30 31 K 0.17855223299371 0.85140427317667 0.26733608925478 39.098 > 31 32 K 0.67855223299371 0.64859572682333 0.73266391074522 39.098 > 32 *33 K 0.27303358073267 0.78875068431284 0.48427341597124 39.098 > 33 34 K 0.77303358073267 0.71124931568716 0.51572658402876 39.098 > 34 35 K 0.72696641926733 0.28875068431284 0.01572658402876 39.098 > 35 36 K 0.22696641926733 0.21124931568717 0.98427341597124 39.098 > 36 37 K 0.72696641926733 0.21124931568717 0.51572658402876 39.098 > 37 38 K 0.22696641926733 0.28875068431284 0.48427341597124 39.098 > 38 39 K 0.27303358073267 0.71124931568716 0.98427341597124 39.098 > 39 40 K 0.77303358073267 0.78875068431284 0.01572658402876 39.098 > 40 *41 Ga 0.16454954007251 0.93575726347126 0.83555200288456 69.723 > 41 42 Ga 0.66454954007251 0.56424273652874 0.16444799711544 69.723 > 42 43 Ga 0.83545045992749 0.43575726347126 0.66444799711544 69.723 > 43 44 Ga 0.33545045992749 0.06424273652874 0.33555200288456 69.723 > 44 45 Ga 0.83545045992749 0.06424273652874 0.16444799711544 69.723 > 45 46 Ga 0.33545045992749 0.43575726347126 0.83555200288456 69.723 > 46 47 Ga 0.16454954007251 0.56424273652874 0.33555200288456 69.723 > 47 48 Ga 0.66454954007251 0.93575726347126 0.66444799711544 69.723 > 48 *49 Se 0.06991564816128 0.10027515037429 0.82196628273935 78.960 > 49 50 Se 0.56991564816128 0.39972484962571 0.17803371726066 78.960 > 50 51 Se 0.93008435183872 0.60027515037429 0.67803371726065 78.960 > 51 52 Se 0.43008435183872 0.89972484962571 0.32196628273935 78.960 > 52 53 Se 0.93008435183872 0.89972484962571 0.17803371726066 78.960 > 53 54 Se 0.43008435183872 0.60027515037429 0.82196628273935 78.960 > 54 55 Se 0.06991564816128 0.39972484962571 0.32196628273935 78.960 > 55 56 Se 0.56991564816128 0.10027515037429 0.67803371726065 78.960 > 56 *57 Se 0.31933327431302 0.96686815047602 0.92707006625016 78.960 > 57 58 Se 0.81933327431302 0.53313184952398 0.07292993374984 78.960 > 58 59 Se 0.68066672568698 0.46686815047602 0.57292993374984 78.960 > 59 60 Se 0.18066672568698 0.03313184952398 0.42707006625016 78.960 > 60 61 Se 0.68066672568698 0.03313184952398 0.07292993374984 78.960 > 61 62 Se 0.18066672568698 0.46686815047602 0.92707006625016 78.960 > 62 63 Se 0.31933327431302 0.53313184952398 0.42707006625016 78.960 > 63 64 Se 0.81933327431302 0.96686815047602 0.57292993374984 78.960 > 64 *65 Se 0.21420078518672 0.88618214093831 0.69051971779013 78.960 > 65 66 Se 0.71420078518672 0.61381785906169 0.30948028220987 78.960 > 66 67 Se 0.78579921481328 0.38618214093831 0.80948028220987 78.960 > 67 68 Se 0.28579921481328 0.11381785906169 0.19051971779013 78.960 > 68 69 Se 0.78579921481328 0.11381785906169 0.30948028220987 78.960 > 69 70 Se 0.28579921481328 0.38618214093831 0.69051971779013 78.960 > 70 71 Se 0.21420078518672 0.61381785906169 0.19051971779013 78.960 > 71 72 Se 0.71420078518672 0.88618214093831 0.80948028220987 78.960 > 72 *73 Se 0.05370231699419 0.80884497754462 0.90910969261972 78.960 > 73 74 Se 0.55370231699419 0.69115502245538 0.09089030738028 78.960 > 74 75 Se 0.94629768300581 0.30884497754462 0.59089030738028 78.960 > 75 76 Se 0.44629768300581 0.19115502245538 0.40910969261972 78.960 > 76 77 Se 0.94629768300581 0.19115502245538 0.09089030738028 78.960 > 77 78 Se 0.44629768300581 0.30884497754462 0.90910969261972 78.960 > 78 79 Se 0.05370231699419 0.69115502245538 0.40910969261972 78.960 > 79 80 Se 0.55370231699419 0.80884497754462 0.59089030738028 78.960 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1140507 0.0000000 0.0000000 0.0000000 4.0835913 0.0000000 0.0000000 0.0000000 4.2638591 -------------------------- Born effective charges -------------------------- 1 K 1.2358949 -0.0382047 0.2551744 0.0057208 1.0761033 -0.1311151 0.2501572 -0.0881937 0.8236474 2 K 1.2358949 0.0382047 -0.2551744 -0.0057208 1.0761033 -0.1311151 -0.2501572 -0.0881937 0.8236474 3 K 1.2358949 0.0382047 0.2551744 -0.0057208 1.0761033 0.1311151 0.2501572 0.0881937 0.8236474 4 K 1.2358949 -0.0382047 -0.2551744 0.0057208 1.0761033 0.1311151 -0.2501572 0.0881937 0.8236474 5 K 1.2358949 -0.0382047 0.2551744 0.0057208 1.0761033 -0.1311151 0.2501572 -0.0881937 0.8236474 6 K 1.2358949 0.0382047 -0.2551744 -0.0057208 1.0761033 -0.1311151 -0.2501572 -0.0881937 0.8236474 7 K 1.2358949 0.0382047 0.2551744 -0.0057208 1.0761033 0.1311151 0.2501572 0.0881937 0.8236474 8 K 1.2358949 -0.0382047 -0.2551744 0.0057208 1.0761033 0.1311151 -0.2501572 0.0881937 0.8236474 9 K 1.1056225 0.0049399 0.1623631 -0.0607805 0.8144317 -0.1934343 0.0837708 -0.2533141 1.3914407 10 K 1.1056225 -0.0049399 -0.1623631 0.0607805 0.8144317 -0.1934343 -0.0837708 -0.2533141 1.3914407 11 K 1.1056225 -0.0049399 0.1623631 0.0607805 0.8144317 0.1934343 0.0837708 0.2533141 1.3914407 12 K 1.1056225 0.0049399 -0.1623631 -0.0607805 0.8144317 0.1934343 -0.0837708 0.2533141 1.3914407 13 K 1.1056225 0.0049399 0.1623631 -0.0607805 0.8144317 -0.1934343 0.0837708 -0.2533141 1.3914407 14 K 1.1056225 -0.0049399 -0.1623631 0.0607805 0.8144317 -0.1934343 -0.0837708 -0.2533141 1.3914407 15 K 1.1056225 -0.0049399 0.1623631 0.0607805 0.8144317 0.1934343 0.0837708 0.2533141 1.3914407 16 K 1.1056225 0.0049399 -0.1623631 -0.0607805 0.8144317 0.1934343 -0.0837708 0.2533141 1.3914407 17 K 1.1873705 -0.1516639 -0.0005822 -0.1043728 1.1202573 -0.1431786 0.0064399 0.0024695 1.2586447 18 K 1.1873705 0.1516639 0.0005822 0.1043728 1.1202573 -0.1431786 -0.0064399 0.0024695 1.2586447 19 K 1.1873705 0.1516639 -0.0005822 0.1043728 1.1202573 0.1431786 0.0064399 -0.0024695 1.2586447 20 K 1.1873705 -0.1516639 0.0005822 -0.1043728 1.1202573 0.1431786 -0.0064399 -0.0024695 1.2586447 21 K 1.1873705 -0.1516639 -0.0005822 -0.1043728 1.1202573 -0.1431786 0.0064399 0.0024695 1.2586447 22 K 1.1873705 0.1516639 0.0005822 0.1043728 1.1202573 -0.1431786 -0.0064399 0.0024695 1.2586447 23 K 1.1873705 0.1516639 -0.0005822 0.1043728 1.1202573 0.1431786 0.0064399 -0.0024695 1.2586447 24 K 1.1873705 -0.1516639 0.0005822 -0.1043728 1.1202573 0.1431786 -0.0064399 -0.0024695 1.2586447 25 K 1.1144560 -0.1871294 0.1420219 -0.1317410 1.3613547 0.0052732 0.1430379 -0.0046197 0.8137105 26 K 1.1144560 0.1871294 -0.1420219 0.1317410 1.3613547 0.0052732 -0.1430379 -0.0046197 0.8137105 27 K 1.1144560 0.1871294 0.1420219 0.1317410 1.3613547 -0.0052732 0.1430379 0.0046197 0.8137105 28 K 1.1144560 -0.1871294 -0.1420219 -0.1317410 1.3613547 -0.0052732 -0.1430379 0.0046197 0.8137105 29 K 1.1144560 -0.1871294 0.1420219 -0.1317410 1.3613547 0.0052732 0.1430379 -0.0046197 0.8137105 30 K 1.1144560 0.1871294 -0.1420219 0.1317410 1.3613547 0.0052732 -0.1430379 -0.0046197 0.8137105 31 K 1.1144560 0.1871294 0.1420219 0.1317410 1.3613547 -0.0052732 0.1430379 0.0046197 0.8137105 32 K 1.1144560 -0.1871294 -0.1420219 -0.1317410 1.3613547 -0.0052732 -0.1430379 0.0046197 0.8137105 33 K 1.0574441 0.1602045 0.0417559 0.2056962 1.2634327 0.0663004 0.0903433 0.1347490 1.2871905 34 K 1.0574441 -0.1602045 -0.0417559 -0.2056962 1.2634327 0.0663004 -0.0903433 0.1347490 1.2871905 35 K 1.0574441 -0.1602045 0.0417559 -0.2056962 1.2634327 -0.0663004 0.0903433 -0.1347490 1.2871905 36 K 1.0574441 0.1602045 -0.0417559 0.2056962 1.2634327 -0.0663004 -0.0903433 -0.1347490 1.2871905 37 K 1.0574441 0.1602045 0.0417559 0.2056962 1.2634327 0.0663004 0.0903433 0.1347490 1.2871905 38 K 1.0574441 -0.1602045 -0.0417559 -0.2056962 1.2634327 0.0663004 -0.0903433 0.1347490 1.2871905 39 K 1.0574441 -0.1602045 0.0417559 -0.2056962 1.2634327 -0.0663004 0.0903433 -0.1347490 1.2871905 40 K 1.0574441 0.1602045 -0.0417559 0.2056962 1.2634327 -0.0663004 -0.0903433 -0.1347490 1.2871905 41 Ga 2.0810635 0.0752849 -0.0984870 0.0617267 1.9923727 -0.0234807 0.0849087 -0.0048210 2.2129027 42 Ga 2.0810635 -0.0752849 0.0984870 -0.0617267 1.9923727 -0.0234807 -0.0849087 -0.0048210 2.2129027 43 Ga 2.0810635 -0.0752849 -0.0984870 -0.0617267 1.9923727 0.0234807 0.0849087 0.0048210 2.2129027 44 Ga 2.0810635 0.0752849 0.0984870 0.0617267 1.9923727 0.0234807 -0.0849087 0.0048210 2.2129027 45 Ga 2.0810635 0.0752849 -0.0984870 0.0617267 1.9923727 -0.0234807 0.0849087 -0.0048210 2.2129027 46 Ga 2.0810635 -0.0752849 0.0984870 -0.0617267 1.9923727 -0.0234807 -0.0849087 -0.0048210 2.2129027 47 Ga 2.0810635 -0.0752849 -0.0984870 -0.0617267 1.9923727 0.0234807 0.0849087 0.0048210 2.2129027 48 Ga 2.0810635 0.0752849 0.0984870 0.0617267 1.9923727 0.0234807 -0.0849087 0.0048210 2.2129027 49 Se -1.8850623 0.4219370 -0.1019485 0.3890394 -2.2983316 0.1834187 -0.1670156 0.0852150 -1.4947835 50 Se -1.8850623 -0.4219370 0.1019485 -0.3890394 -2.2983316 0.1834187 0.1670156 0.0852150 -1.4947835 51 Se -1.8850623 -0.4219370 -0.1019485 -0.3890394 -2.2983316 -0.1834187 -0.1670156 -0.0852150 -1.4947835 52 Se -1.8850623 0.4219370 0.1019485 0.3890394 -2.2983316 -0.1834187 0.1670156 -0.0852150 -1.4947835 53 Se -1.8850623 0.4219370 -0.1019485 0.3890394 -2.2983316 0.1834187 -0.1670156 0.0852150 -1.4947835 54 Se -1.8850623 -0.4219370 0.1019485 -0.3890394 -2.2983316 0.1834187 0.1670156 0.0852150 -1.4947835 55 Se -1.8850623 -0.4219370 -0.1019485 -0.3890394 -2.2983316 -0.1834187 -0.1670156 -0.0852150 -1.4947835 56 Se -1.8850623 0.4219370 0.1019485 0.3890394 -2.2983316 -0.1834187 0.1670156 -0.0852150 -1.4947835 57 Se -2.2765190 -0.1616086 -0.5037549 -0.1260579 -1.5845895 -0.0701172 -0.5747454 -0.1179074 -2.0747192 58 Se -2.2765190 0.1616086 0.5037549 0.1260579 -1.5845895 -0.0701172 0.5747454 -0.1179074 -2.0747192 59 Se -2.2765190 0.1616086 -0.5037549 0.1260579 -1.5845895 0.0701172 -0.5747454 0.1179074 -2.0747192 60 Se -2.2765190 -0.1616086 0.5037549 -0.1260579 -1.5845895 0.0701172 0.5747454 0.1179074 -2.0747192 61 Se -2.2765190 -0.1616086 -0.5037549 -0.1260579 -1.5845895 -0.0701172 -0.5747454 -0.1179074 -2.0747192 62 Se -2.2765190 0.1616086 0.5037549 0.1260579 -1.5845895 -0.0701172 0.5747454 -0.1179074 -2.0747192 63 Se -2.2765190 0.1616086 -0.5037549 0.1260579 -1.5845895 0.0701172 -0.5747454 0.1179074 -2.0747192 64 Se -2.2765190 -0.1616086 0.5037549 -0.1260579 -1.5845895 0.0701172 0.5747454 0.1179074 -2.0747192 65 Se -1.6686509 0.0328869 0.4510677 0.0607370 -1.6452437 -0.2654692 0.3632192 -0.2197613 -2.6213074 66 Se -1.6686509 -0.0328869 -0.4510677 -0.0607370 -1.6452437 -0.2654692 -0.3632192 -0.2197613 -2.6213074 67 Se -1.6686509 -0.0328869 0.4510677 -0.0607370 -1.6452437 0.2654692 0.3632192 0.2197613 -2.6213074 68 Se -1.6686509 0.0328869 -0.4510677 0.0607370 -1.6452437 0.2654692 -0.3632192 0.2197613 -2.6213074 69 Se -1.6686509 0.0328869 0.4510677 0.0607370 -1.6452437 -0.2654692 0.3632192 -0.2197613 -2.6213074 70 Se -1.6686509 -0.0328869 -0.4510677 -0.0607370 -1.6452437 -0.2654692 -0.3632192 -0.2197613 -2.6213074 71 Se -1.6686509 -0.0328869 0.4510677 -0.0607370 -1.6452437 0.2654692 0.3632192 0.2197613 -2.6213074 72 Se -1.6686509 0.0328869 -0.4510677 0.0607370 -1.6452437 0.2654692 -0.3632192 0.2197613 -2.6213074 73 Se -1.9516192 -0.4131907 0.3193045 -0.3569526 -2.0997877 0.1639691 0.2438341 0.1968865 -1.5967264 74 Se -1.9516192 0.4131907 -0.3193045 0.3569526 -2.0997877 0.1639691 -0.2438341 0.1968865 -1.5967264 75 Se -1.9516192 0.4131907 0.3193045 0.3569526 -2.0997877 -0.1639691 0.2438341 -0.1968865 -1.5967264 76 Se -1.9516192 -0.4131907 -0.3193045 -0.3569526 -2.0997877 -0.1639691 -0.2438341 -0.1968865 -1.5967264 77 Se -1.9516192 -0.4131907 0.3193045 -0.3569526 -2.0997877 0.1639691 0.2438341 0.1968865 -1.5967264 78 Se -1.9516192 0.4131907 -0.3193045 0.3569526 -2.0997877 0.1639691 -0.2438341 0.1968865 -1.5967264 79 Se -1.9516192 0.4131907 0.3193045 0.3569526 -2.0997877 -0.1639691 0.2438341 -0.1968865 -1.5967264 80 Se -1.9516192 -0.4131907 -0.3193045 -0.3569526 -2.0997877 -0.1639691 -0.2438341 -0.1968865 -1.5967264 ---------------------------------------------------------------------------- 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: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.688 Solver_block: 200 / 1200 - Time: 0.569 Solver_block: 300 / 1200 - Time: 0.566 Solver_block: 400 / 1200 - Time: 0.569 Solver_block: 500 / 1200 - Time: 0.569 Solver_block: 600 / 1200 - Time: 0.568 Solver_block: 700 / 1200 - Time: 0.569 Solver_block: 800 / 1200 - Time: 0.568 Solver_block: 900 / 1200 - Time: 0.566 Solver_block: 1000 / 1200 - Time: 0.572 Solver_block: 1100 / 1200 - Time: 0.569 Solver_block: 1200 / 1200 - Time: 0.567 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.116 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:03:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:06]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.585316499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.819001460000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.659571110000003 Atomic positions (fractional): 1 K 0.05385385770083 0.34286595684381 0.77772897062898 39.098 2 K 0.55385385770083 0.15713404315619 0.22227102937102 39.098 3 K 0.94614614229917 0.84286595684381 0.72227102937102 39.098 4 K 0.44614614229917 0.65713404315619 0.27772897062898 39.098 5 K 0.94614614229917 0.65713404315619 0.22227102937102 39.098 6 K 0.44614614229917 0.84286595684381 0.77772897062898 39.098 7 K 0.05385385770083 0.15713404315619 0.27772897062898 39.098 8 K 0.55385385770083 0.34286595684381 0.72227102937102 39.098 9 K 0.38621671372300 0.01381974712110 0.55876547792344 39.098 10 K 0.88621671372300 0.48618025287890 0.44123452207656 39.098 11 K 0.61378328627700 0.51381974712110 0.94123452207656 39.098 12 K 0.11378328627700 0.98618025287890 0.05876547792344 39.098 13 K 0.61378328627700 0.98618025287890 0.44123452207656 39.098 14 K 0.11378328627700 0.51381974712110 0.55876547792344 39.098 15 K 0.38621671372300 0.48618025287890 0.05876547792344 39.098 16 K 0.88621671372300 0.01381974712110 0.94123452207656 39.098 17 K 0.05906413342239 0.07192301175892 0.60882929527376 39.098 18 K 0.55906413342240 0.42807698824108 0.39117070472624 39.098 19 K 0.94093586657760 0.57192301175892 0.89117070472624 39.098 20 K 0.44093586657760 0.92807698824108 0.10882929527376 39.098 21 K 0.94093586657760 0.92807698824108 0.39117070472624 39.098 22 K 0.44093586657760 0.57192301175892 0.60882929527376 39.098 23 K 0.05906413342239 0.42807698824108 0.10882929527376 39.098 24 K 0.55906413342240 0.07192301175892 0.89117070472624 39.098 25 K 0.17855223299371 0.64859572682333 0.76733608925478 39.098 26 K 0.67855223299371 0.85140427317667 0.23266391074522 39.098 27 K 0.82144776700629 0.14859572682333 0.73266391074522 39.098 28 K 0.32144776700629 0.35140427317667 0.26733608925478 39.098 29 K 0.82144776700629 0.35140427317667 0.23266391074522 39.098 30 K 0.32144776700629 0.14859572682333 0.76733608925478 39.098 31 K 0.17855223299371 0.85140427317667 0.26733608925478 39.098 32 K 0.67855223299371 0.64859572682333 0.73266391074522 39.098 33 K 0.27303358073267 0.78875068431284 0.48427341597124 39.098 34 K 0.77303358073267 0.71124931568716 0.51572658402876 39.098 35 K 0.72696641926733 0.28875068431284 0.01572658402876 39.098 36 K 0.22696641926733 0.21124931568717 0.98427341597124 39.098 37 K 0.72696641926733 0.21124931568717 0.51572658402876 39.098 38 K 0.22696641926733 0.28875068431284 0.48427341597124 39.098 39 K 0.27303358073267 0.71124931568716 0.98427341597124 39.098 40 K 0.77303358073267 0.78875068431284 0.01572658402876 39.098 41 Ga 0.16454954007251 0.93575726347126 0.83555200288456 69.723 42 Ga 0.66454954007251 0.56424273652874 0.16444799711544 69.723 43 Ga 0.83545045992749 0.43575726347126 0.66444799711544 69.723 44 Ga 0.33545045992749 0.06424273652874 0.33555200288456 69.723 45 Ga 0.83545045992749 0.06424273652874 0.16444799711544 69.723 46 Ga 0.33545045992749 0.43575726347126 0.83555200288456 69.723 47 Ga 0.16454954007251 0.56424273652874 0.33555200288456 69.723 48 Ga 0.66454954007251 0.93575726347126 0.66444799711544 69.723 49 Se 0.06991564816128 0.10027515037429 0.82196628273935 78.960 50 Se 0.56991564816128 0.39972484962571 0.17803371726066 78.960 51 Se 0.93008435183872 0.60027515037429 0.67803371726065 78.960 52 Se 0.43008435183872 0.89972484962571 0.32196628273935 78.960 53 Se 0.93008435183872 0.89972484962571 0.17803371726066 78.960 54 Se 0.43008435183872 0.60027515037429 0.82196628273935 78.960 55 Se 0.06991564816128 0.39972484962571 0.32196628273935 78.960 56 Se 0.56991564816128 0.10027515037429 0.67803371726065 78.960 57 Se 0.31933327431302 0.96686815047602 0.92707006625016 78.960 58 Se 0.81933327431302 0.53313184952398 0.07292993374984 78.960 59 Se 0.68066672568698 0.46686815047602 0.57292993374984 78.960 60 Se 0.18066672568698 0.03313184952398 0.42707006625016 78.960 61 Se 0.68066672568698 0.03313184952398 0.07292993374984 78.960 62 Se 0.18066672568698 0.46686815047602 0.92707006625016 78.960 63 Se 0.31933327431302 0.53313184952398 0.42707006625016 78.960 64 Se 0.81933327431302 0.96686815047602 0.57292993374984 78.960 65 Se 0.21420078518672 0.88618214093831 0.69051971779013 78.960 66 Se 0.71420078518672 0.61381785906169 0.30948028220987 78.960 67 Se 0.78579921481328 0.38618214093831 0.80948028220987 78.960 68 Se 0.28579921481328 0.11381785906169 0.19051971779013 78.960 69 Se 0.78579921481328 0.11381785906169 0.30948028220987 78.960 70 Se 0.28579921481328 0.38618214093831 0.69051971779013 78.960 71 Se 0.21420078518672 0.61381785906169 0.19051971779013 78.960 72 Se 0.71420078518672 0.88618214093831 0.80948028220987 78.960 73 Se 0.05370231699419 0.80884497754462 0.90910969261972 78.960 74 Se 0.55370231699419 0.69115502245538 0.09089030738028 78.960 75 Se 0.94629768300581 0.30884497754462 0.59089030738028 78.960 76 Se 0.44629768300581 0.19115502245538 0.40910969261972 78.960 77 Se 0.94629768300581 0.19115502245538 0.09089030738028 78.960 78 Se 0.44629768300581 0.30884497754462 0.90910969261972 78.960 79 Se 0.05370231699419 0.69115502245538 0.40910969261972 78.960 80 Se 0.55370231699419 0.80884497754462 0.59089030738028 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.585316499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.819001460000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.659571110000003 Atomic positions (fractional): 1 K 0.05385385770083 0.34286595684381 0.77772897062898 39.098 > 1 2 K 0.55385385770083 0.15713404315619 0.22227102937102 39.098 > 2 3 K 0.94614614229917 0.84286595684381 0.72227102937102 39.098 > 3 4 K 0.44614614229917 0.65713404315619 0.27772897062898 39.098 > 4 5 K 0.94614614229917 0.65713404315619 0.22227102937102 39.098 > 5 6 K 0.44614614229917 0.84286595684381 0.77772897062898 39.098 > 6 7 K 0.05385385770083 0.15713404315619 0.27772897062898 39.098 > 7 8 K 0.55385385770083 0.34286595684381 0.72227102937102 39.098 > 8 9 K 0.38621671372300 0.01381974712110 0.55876547792344 39.098 > 9 10 K 0.88621671372300 0.48618025287890 0.44123452207656 39.098 > 10 11 K 0.61378328627700 0.51381974712110 0.94123452207656 39.098 > 11 12 K 0.11378328627700 0.98618025287890 0.05876547792344 39.098 > 12 13 K 0.61378328627700 0.98618025287890 0.44123452207656 39.098 > 13 14 K 0.11378328627700 0.51381974712110 0.55876547792344 39.098 > 14 15 K 0.38621671372300 0.48618025287890 0.05876547792344 39.098 > 15 16 K 0.88621671372300 0.01381974712110 0.94123452207656 39.098 > 16 17 K 0.05906413342239 0.07192301175892 0.60882929527376 39.098 > 17 18 K 0.55906413342240 0.42807698824108 0.39117070472624 39.098 > 18 19 K 0.94093586657760 0.57192301175892 0.89117070472624 39.098 > 19 20 K 0.44093586657760 0.92807698824108 0.10882929527376 39.098 > 20 21 K 0.94093586657760 0.92807698824108 0.39117070472624 39.098 > 21 22 K 0.44093586657760 0.57192301175892 0.60882929527376 39.098 > 22 23 K 0.05906413342239 0.42807698824108 0.10882929527376 39.098 > 23 24 K 0.55906413342240 0.07192301175892 0.89117070472624 39.098 > 24 25 K 0.17855223299371 0.64859572682333 0.76733608925478 39.098 > 25 26 K 0.67855223299371 0.85140427317667 0.23266391074522 39.098 > 26 27 K 0.82144776700629 0.14859572682333 0.73266391074522 39.098 > 27 28 K 0.32144776700629 0.35140427317667 0.26733608925478 39.098 > 28 29 K 0.82144776700629 0.35140427317667 0.23266391074522 39.098 > 29 30 K 0.32144776700629 0.14859572682333 0.76733608925478 39.098 > 30 31 K 0.17855223299371 0.85140427317667 0.26733608925478 39.098 > 31 32 K 0.67855223299371 0.64859572682333 0.73266391074522 39.098 > 32 33 K 0.27303358073267 0.78875068431284 0.48427341597124 39.098 > 33 34 K 0.77303358073267 0.71124931568716 0.51572658402876 39.098 > 34 35 K 0.72696641926733 0.28875068431284 0.01572658402876 39.098 > 35 36 K 0.22696641926733 0.21124931568717 0.98427341597124 39.098 > 36 37 K 0.72696641926733 0.21124931568717 0.51572658402876 39.098 > 37 38 K 0.22696641926733 0.28875068431284 0.48427341597124 39.098 > 38 39 K 0.27303358073267 0.71124931568716 0.98427341597124 39.098 > 39 40 K 0.77303358073267 0.78875068431284 0.01572658402876 39.098 > 40 41 Ga 0.16454954007251 0.93575726347126 0.83555200288456 69.723 > 41 42 Ga 0.66454954007251 0.56424273652874 0.16444799711544 69.723 > 42 43 Ga 0.83545045992749 0.43575726347126 0.66444799711544 69.723 > 43 44 Ga 0.33545045992749 0.06424273652874 0.33555200288456 69.723 > 44 45 Ga 0.83545045992749 0.06424273652874 0.16444799711544 69.723 > 45 46 Ga 0.33545045992749 0.43575726347126 0.83555200288456 69.723 > 46 47 Ga 0.16454954007251 0.56424273652874 0.33555200288456 69.723 > 47 48 Ga 0.66454954007251 0.93575726347126 0.66444799711544 69.723 > 48 49 Se 0.06991564816128 0.10027515037429 0.82196628273935 78.960 > 49 50 Se 0.56991564816128 0.39972484962571 0.17803371726066 78.960 > 50 51 Se 0.93008435183872 0.60027515037429 0.67803371726065 78.960 > 51 52 Se 0.43008435183872 0.89972484962571 0.32196628273935 78.960 > 52 53 Se 0.93008435183872 0.89972484962571 0.17803371726066 78.960 > 53 54 Se 0.43008435183872 0.60027515037429 0.82196628273935 78.960 > 54 55 Se 0.06991564816128 0.39972484962571 0.32196628273935 78.960 > 55 56 Se 0.56991564816128 0.10027515037429 0.67803371726065 78.960 > 56 57 Se 0.31933327431302 0.96686815047602 0.92707006625016 78.960 > 57 58 Se 0.81933327431302 0.53313184952398 0.07292993374984 78.960 > 58 59 Se 0.68066672568698 0.46686815047602 0.57292993374984 78.960 > 59 60 Se 0.18066672568698 0.03313184952398 0.42707006625016 78.960 > 60 61 Se 0.68066672568698 0.03313184952398 0.07292993374984 78.960 > 61 62 Se 0.18066672568698 0.46686815047602 0.92707006625016 78.960 > 62 63 Se 0.31933327431302 0.53313184952398 0.42707006625016 78.960 > 63 64 Se 0.81933327431302 0.96686815047602 0.57292993374984 78.960 > 64 65 Se 0.21420078518672 0.88618214093831 0.69051971779013 78.960 > 65 66 Se 0.71420078518672 0.61381785906169 0.30948028220987 78.960 > 66 67 Se 0.78579921481328 0.38618214093831 0.80948028220987 78.960 > 67 68 Se 0.28579921481328 0.11381785906169 0.19051971779013 78.960 > 68 69 Se 0.78579921481328 0.11381785906169 0.30948028220987 78.960 > 69 70 Se 0.28579921481328 0.38618214093831 0.69051971779013 78.960 > 70 71 Se 0.21420078518672 0.61381785906169 0.19051971779013 78.960 > 71 72 Se 0.71420078518672 0.88618214093831 0.80948028220987 78.960 > 72 73 Se 0.05370231699419 0.80884497754462 0.90910969261972 78.960 > 73 74 Se 0.55370231699419 0.69115502245538 0.09089030738028 78.960 > 74 75 Se 0.94629768300581 0.30884497754462 0.59089030738028 78.960 > 75 76 Se 0.44629768300581 0.19115502245538 0.40910969261972 78.960 > 76 77 Se 0.94629768300581 0.19115502245538 0.09089030738028 78.960 > 77 78 Se 0.44629768300581 0.30884497754462 0.90910969261972 78.960 > 78 79 Se 0.05370231699419 0.69115502245538 0.40910969261972 78.960 > 79 80 Se 0.55370231699419 0.80884497754462 0.59089030738028 78.960 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1140507 0.0000000 0.0000000 0.0000000 4.0835913 0.0000000 0.0000000 0.0000000 4.2638591 -------------------------- Born effective charges -------------------------- 1 K 1.2358949 -0.0382047 0.2551744 0.0057208 1.0761033 -0.1311151 0.2501572 -0.0881937 0.8236474 2 K 1.2358949 0.0382047 -0.2551744 -0.0057208 1.0761033 -0.1311151 -0.2501572 -0.0881937 0.8236474 3 K 1.2358949 0.0382047 0.2551744 -0.0057208 1.0761033 0.1311151 0.2501572 0.0881937 0.8236474 4 K 1.2358949 -0.0382047 -0.2551744 0.0057208 1.0761033 0.1311151 -0.2501572 0.0881937 0.8236474 5 K 1.2358949 -0.0382047 0.2551744 0.0057208 1.0761033 -0.1311151 0.2501572 -0.0881937 0.8236474 6 K 1.2358949 0.0382047 -0.2551744 -0.0057208 1.0761033 -0.1311151 -0.2501572 -0.0881937 0.8236474 7 K 1.2358949 0.0382047 0.2551744 -0.0057208 1.0761033 0.1311151 0.2501572 0.0881937 0.8236474 8 K 1.2358949 -0.0382047 -0.2551744 0.0057208 1.0761033 0.1311151 -0.2501572 0.0881937 0.8236474 9 K 1.1056225 0.0049399 0.1623631 -0.0607805 0.8144317 -0.1934343 0.0837708 -0.2533141 1.3914407 10 K 1.1056225 -0.0049399 -0.1623631 0.0607805 0.8144317 -0.1934343 -0.0837708 -0.2533141 1.3914407 11 K 1.1056225 -0.0049399 0.1623631 0.0607805 0.8144317 0.1934343 0.0837708 0.2533141 1.3914407 12 K 1.1056225 0.0049399 -0.1623631 -0.0607805 0.8144317 0.1934343 -0.0837708 0.2533141 1.3914407 13 K 1.1056225 0.0049399 0.1623631 -0.0607805 0.8144317 -0.1934343 0.0837708 -0.2533141 1.3914407 14 K 1.1056225 -0.0049399 -0.1623631 0.0607805 0.8144317 -0.1934343 -0.0837708 -0.2533141 1.3914407 15 K 1.1056225 -0.0049399 0.1623631 0.0607805 0.8144317 0.1934343 0.0837708 0.2533141 1.3914407 16 K 1.1056225 0.0049399 -0.1623631 -0.0607805 0.8144317 0.1934343 -0.0837708 0.2533141 1.3914407 17 K 1.1873705 -0.1516639 -0.0005822 -0.1043728 1.1202573 -0.1431786 0.0064399 0.0024695 1.2586447 18 K 1.1873705 0.1516639 0.0005822 0.1043728 1.1202573 -0.1431786 -0.0064399 0.0024695 1.2586447 19 K 1.1873705 0.1516639 -0.0005822 0.1043728 1.1202573 0.1431786 0.0064399 -0.0024695 1.2586447 20 K 1.1873705 -0.1516639 0.0005822 -0.1043728 1.1202573 0.1431786 -0.0064399 -0.0024695 1.2586447 21 K 1.1873705 -0.1516639 -0.0005822 -0.1043728 1.1202573 -0.1431786 0.0064399 0.0024695 1.2586447 22 K 1.1873705 0.1516639 0.0005822 0.1043728 1.1202573 -0.1431786 -0.0064399 0.0024695 1.2586447 23 K 1.1873705 0.1516639 -0.0005822 0.1043728 1.1202573 0.1431786 0.0064399 -0.0024695 1.2586447 24 K 1.1873705 -0.1516639 0.0005822 -0.1043728 1.1202573 0.1431786 -0.0064399 -0.0024695 1.2586447 25 K 1.1144560 -0.1871294 0.1420219 -0.1317410 1.3613547 0.0052732 0.1430379 -0.0046197 0.8137105 26 K 1.1144560 0.1871294 -0.1420219 0.1317410 1.3613547 0.0052732 -0.1430379 -0.0046197 0.8137105 27 K 1.1144560 0.1871294 0.1420219 0.1317410 1.3613547 -0.0052732 0.1430379 0.0046197 0.8137105 28 K 1.1144560 -0.1871294 -0.1420219 -0.1317410 1.3613547 -0.0052732 -0.1430379 0.0046197 0.8137105 29 K 1.1144560 -0.1871294 0.1420219 -0.1317410 1.3613547 0.0052732 0.1430379 -0.0046197 0.8137105 30 K 1.1144560 0.1871294 -0.1420219 0.1317410 1.3613547 0.0052732 -0.1430379 -0.0046197 0.8137105 31 K 1.1144560 0.1871294 0.1420219 0.1317410 1.3613547 -0.0052732 0.1430379 0.0046197 0.8137105 32 K 1.1144560 -0.1871294 -0.1420219 -0.1317410 1.3613547 -0.0052732 -0.1430379 0.0046197 0.8137105 33 K 1.0574441 0.1602045 0.0417559 0.2056962 1.2634327 0.0663004 0.0903433 0.1347490 1.2871905 34 K 1.0574441 -0.1602045 -0.0417559 -0.2056962 1.2634327 0.0663004 -0.0903433 0.1347490 1.2871905 35 K 1.0574441 -0.1602045 0.0417559 -0.2056962 1.2634327 -0.0663004 0.0903433 -0.1347490 1.2871905 36 K 1.0574441 0.1602045 -0.0417559 0.2056962 1.2634327 -0.0663004 -0.0903433 -0.1347490 1.2871905 37 K 1.0574441 0.1602045 0.0417559 0.2056962 1.2634327 0.0663004 0.0903433 0.1347490 1.2871905 38 K 1.0574441 -0.1602045 -0.0417559 -0.2056962 1.2634327 0.0663004 -0.0903433 0.1347490 1.2871905 39 K 1.0574441 -0.1602045 0.0417559 -0.2056962 1.2634327 -0.0663004 0.0903433 -0.1347490 1.2871905 40 K 1.0574441 0.1602045 -0.0417559 0.2056962 1.2634327 -0.0663004 -0.0903433 -0.1347490 1.2871905 41 Ga 2.0810635 0.0752849 -0.0984870 0.0617267 1.9923727 -0.0234807 0.0849087 -0.0048210 2.2129027 42 Ga 2.0810635 -0.0752849 0.0984870 -0.0617267 1.9923727 -0.0234807 -0.0849087 -0.0048210 2.2129027 43 Ga 2.0810635 -0.0752849 -0.0984870 -0.0617267 1.9923727 0.0234807 0.0849087 0.0048210 2.2129027 44 Ga 2.0810635 0.0752849 0.0984870 0.0617267 1.9923727 0.0234807 -0.0849087 0.0048210 2.2129027 45 Ga 2.0810635 0.0752849 -0.0984870 0.0617267 1.9923727 -0.0234807 0.0849087 -0.0048210 2.2129027 46 Ga 2.0810635 -0.0752849 0.0984870 -0.0617267 1.9923727 -0.0234807 -0.0849087 -0.0048210 2.2129027 47 Ga 2.0810635 -0.0752849 -0.0984870 -0.0617267 1.9923727 0.0234807 0.0849087 0.0048210 2.2129027 48 Ga 2.0810635 0.0752849 0.0984870 0.0617267 1.9923727 0.0234807 -0.0849087 0.0048210 2.2129027 49 Se -1.8850623 0.4219370 -0.1019485 0.3890394 -2.2983316 0.1834187 -0.1670156 0.0852150 -1.4947835 50 Se -1.8850623 -0.4219370 0.1019485 -0.3890394 -2.2983316 0.1834187 0.1670156 0.0852150 -1.4947835 51 Se -1.8850623 -0.4219370 -0.1019485 -0.3890394 -2.2983316 -0.1834187 -0.1670156 -0.0852150 -1.4947835 52 Se -1.8850623 0.4219370 0.1019485 0.3890394 -2.2983316 -0.1834187 0.1670156 -0.0852150 -1.4947835 53 Se -1.8850623 0.4219370 -0.1019485 0.3890394 -2.2983316 0.1834187 -0.1670156 0.0852150 -1.4947835 54 Se -1.8850623 -0.4219370 0.1019485 -0.3890394 -2.2983316 0.1834187 0.1670156 0.0852150 -1.4947835 55 Se -1.8850623 -0.4219370 -0.1019485 -0.3890394 -2.2983316 -0.1834187 -0.1670156 -0.0852150 -1.4947835 56 Se -1.8850623 0.4219370 0.1019485 0.3890394 -2.2983316 -0.1834187 0.1670156 -0.0852150 -1.4947835 57 Se -2.2765190 -0.1616086 -0.5037549 -0.1260579 -1.5845895 -0.0701172 -0.5747454 -0.1179074 -2.0747192 58 Se -2.2765190 0.1616086 0.5037549 0.1260579 -1.5845895 -0.0701172 0.5747454 -0.1179074 -2.0747192 59 Se -2.2765190 0.1616086 -0.5037549 0.1260579 -1.5845895 0.0701172 -0.5747454 0.1179074 -2.0747192 60 Se -2.2765190 -0.1616086 0.5037549 -0.1260579 -1.5845895 0.0701172 0.5747454 0.1179074 -2.0747192 61 Se -2.2765190 -0.1616086 -0.5037549 -0.1260579 -1.5845895 -0.0701172 -0.5747454 -0.1179074 -2.0747192 62 Se -2.2765190 0.1616086 0.5037549 0.1260579 -1.5845895 -0.0701172 0.5747454 -0.1179074 -2.0747192 63 Se -2.2765190 0.1616086 -0.5037549 0.1260579 -1.5845895 0.0701172 -0.5747454 0.1179074 -2.0747192 64 Se -2.2765190 -0.1616086 0.5037549 -0.1260579 -1.5845895 0.0701172 0.5747454 0.1179074 -2.0747192 65 Se -1.6686509 0.0328869 0.4510677 0.0607370 -1.6452437 -0.2654692 0.3632192 -0.2197613 -2.6213074 66 Se -1.6686509 -0.0328869 -0.4510677 -0.0607370 -1.6452437 -0.2654692 -0.3632192 -0.2197613 -2.6213074 67 Se -1.6686509 -0.0328869 0.4510677 -0.0607370 -1.6452437 0.2654692 0.3632192 0.2197613 -2.6213074 68 Se -1.6686509 0.0328869 -0.4510677 0.0607370 -1.6452437 0.2654692 -0.3632192 0.2197613 -2.6213074 69 Se -1.6686509 0.0328869 0.4510677 0.0607370 -1.6452437 -0.2654692 0.3632192 -0.2197613 -2.6213074 70 Se -1.6686509 -0.0328869 -0.4510677 -0.0607370 -1.6452437 -0.2654692 -0.3632192 -0.2197613 -2.6213074 71 Se -1.6686509 -0.0328869 0.4510677 -0.0607370 -1.6452437 0.2654692 0.3632192 0.2197613 -2.6213074 72 Se -1.6686509 0.0328869 -0.4510677 0.0607370 -1.6452437 0.2654692 -0.3632192 0.2197613 -2.6213074 73 Se -1.9516192 -0.4131907 0.3193045 -0.3569526 -2.0997877 0.1639691 0.2438341 0.1968865 -1.5967264 74 Se -1.9516192 0.4131907 -0.3193045 0.3569526 -2.0997877 0.1639691 -0.2438341 0.1968865 -1.5967264 75 Se -1.9516192 0.4131907 0.3193045 0.3569526 -2.0997877 -0.1639691 0.2438341 -0.1968865 -1.5967264 76 Se -1.9516192 -0.4131907 -0.3193045 -0.3569526 -2.0997877 -0.1639691 -0.2438341 -0.1968865 -1.5967264 77 Se -1.9516192 -0.4131907 0.3193045 -0.3569526 -2.0997877 0.1639691 0.2438341 0.1968865 -1.5967264 78 Se -1.9516192 0.4131907 -0.3193045 0.3569526 -2.0997877 0.1639691 -0.2438341 0.1968865 -1.5967264 79 Se -1.9516192 0.4131907 0.3193045 0.3569526 -2.0997877 -0.1639691 0.2438341 -0.1968865 -1.5967264 80 Se -1.9516192 -0.4131907 -0.3193045 -0.3569526 -2.0997877 -0.1639691 -0.2438341 -0.1968865 -1.5967264 ---------------------------------------------------------------------------- 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[ 9, 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[ 17, 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[ 25, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 65, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzz) -0.00000000 (zxz) -0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 08:03:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:37]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.585316499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.819001460000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.659571110000003 Atomic positions (fractional): 1 K 0.05385385770083 0.34286595684381 0.77772897062898 39.098 2 K 0.55385385770083 0.15713404315619 0.22227102937102 39.098 3 K 0.94614614229917 0.84286595684381 0.72227102937102 39.098 4 K 0.44614614229917 0.65713404315619 0.27772897062898 39.098 5 K 0.94614614229917 0.65713404315619 0.22227102937102 39.098 6 K 0.44614614229917 0.84286595684381 0.77772897062898 39.098 7 K 0.05385385770083 0.15713404315619 0.27772897062898 39.098 8 K 0.55385385770083 0.34286595684381 0.72227102937102 39.098 9 K 0.38621671372300 0.01381974712110 0.55876547792344 39.098 10 K 0.88621671372300 0.48618025287890 0.44123452207656 39.098 11 K 0.61378328627700 0.51381974712110 0.94123452207656 39.098 12 K 0.11378328627700 0.98618025287890 0.05876547792344 39.098 13 K 0.61378328627700 0.98618025287890 0.44123452207656 39.098 14 K 0.11378328627700 0.51381974712110 0.55876547792344 39.098 15 K 0.38621671372300 0.48618025287890 0.05876547792344 39.098 16 K 0.88621671372300 0.01381974712110 0.94123452207656 39.098 17 K 0.05906413342239 0.07192301175892 0.60882929527376 39.098 18 K 0.55906413342240 0.42807698824108 0.39117070472624 39.098 19 K 0.94093586657760 0.57192301175892 0.89117070472624 39.098 20 K 0.44093586657760 0.92807698824108 0.10882929527376 39.098 21 K 0.94093586657760 0.92807698824108 0.39117070472624 39.098 22 K 0.44093586657760 0.57192301175892 0.60882929527376 39.098 23 K 0.05906413342239 0.42807698824108 0.10882929527376 39.098 24 K 0.55906413342240 0.07192301175892 0.89117070472624 39.098 25 K 0.17855223299371 0.64859572682333 0.76733608925478 39.098 26 K 0.67855223299371 0.85140427317667 0.23266391074522 39.098 27 K 0.82144776700629 0.14859572682333 0.73266391074522 39.098 28 K 0.32144776700629 0.35140427317667 0.26733608925478 39.098 29 K 0.82144776700629 0.35140427317667 0.23266391074522 39.098 30 K 0.32144776700629 0.14859572682333 0.76733608925478 39.098 31 K 0.17855223299371 0.85140427317667 0.26733608925478 39.098 32 K 0.67855223299371 0.64859572682333 0.73266391074522 39.098 33 K 0.27303358073267 0.78875068431284 0.48427341597124 39.098 34 K 0.77303358073267 0.71124931568716 0.51572658402876 39.098 35 K 0.72696641926733 0.28875068431284 0.01572658402876 39.098 36 K 0.22696641926733 0.21124931568717 0.98427341597124 39.098 37 K 0.72696641926733 0.21124931568717 0.51572658402876 39.098 38 K 0.22696641926733 0.28875068431284 0.48427341597124 39.098 39 K 0.27303358073267 0.71124931568716 0.98427341597124 39.098 40 K 0.77303358073267 0.78875068431284 0.01572658402876 39.098 41 Ga 0.16454954007251 0.93575726347126 0.83555200288456 69.723 42 Ga 0.66454954007251 0.56424273652874 0.16444799711544 69.723 43 Ga 0.83545045992749 0.43575726347126 0.66444799711544 69.723 44 Ga 0.33545045992749 0.06424273652874 0.33555200288456 69.723 45 Ga 0.83545045992749 0.06424273652874 0.16444799711544 69.723 46 Ga 0.33545045992749 0.43575726347126 0.83555200288456 69.723 47 Ga 0.16454954007251 0.56424273652874 0.33555200288456 69.723 48 Ga 0.66454954007251 0.93575726347126 0.66444799711544 69.723 49 Se 0.06991564816128 0.10027515037429 0.82196628273935 78.960 50 Se 0.56991564816128 0.39972484962571 0.17803371726066 78.960 51 Se 0.93008435183872 0.60027515037429 0.67803371726065 78.960 52 Se 0.43008435183872 0.89972484962571 0.32196628273935 78.960 53 Se 0.93008435183872 0.89972484962571 0.17803371726066 78.960 54 Se 0.43008435183872 0.60027515037429 0.82196628273935 78.960 55 Se 0.06991564816128 0.39972484962571 0.32196628273935 78.960 56 Se 0.56991564816128 0.10027515037429 0.67803371726065 78.960 57 Se 0.31933327431302 0.96686815047602 0.92707006625016 78.960 58 Se 0.81933327431302 0.53313184952398 0.07292993374984 78.960 59 Se 0.68066672568698 0.46686815047602 0.57292993374984 78.960 60 Se 0.18066672568698 0.03313184952398 0.42707006625016 78.960 61 Se 0.68066672568698 0.03313184952398 0.07292993374984 78.960 62 Se 0.18066672568698 0.46686815047602 0.92707006625016 78.960 63 Se 0.31933327431302 0.53313184952398 0.42707006625016 78.960 64 Se 0.81933327431302 0.96686815047602 0.57292993374984 78.960 65 Se 0.21420078518672 0.88618214093831 0.69051971779013 78.960 66 Se 0.71420078518672 0.61381785906169 0.30948028220987 78.960 67 Se 0.78579921481328 0.38618214093831 0.80948028220987 78.960 68 Se 0.28579921481328 0.11381785906169 0.19051971779013 78.960 69 Se 0.78579921481328 0.11381785906169 0.30948028220987 78.960 70 Se 0.28579921481328 0.38618214093831 0.69051971779013 78.960 71 Se 0.21420078518672 0.61381785906169 0.19051971779013 78.960 72 Se 0.71420078518672 0.88618214093831 0.80948028220987 78.960 73 Se 0.05370231699419 0.80884497754462 0.90910969261972 78.960 74 Se 0.55370231699419 0.69115502245538 0.09089030738028 78.960 75 Se 0.94629768300581 0.30884497754462 0.59089030738028 78.960 76 Se 0.44629768300581 0.19115502245538 0.40910969261972 78.960 77 Se 0.94629768300581 0.19115502245538 0.09089030738028 78.960 78 Se 0.44629768300581 0.30884497754462 0.90910969261972 78.960 79 Se 0.05370231699419 0.69115502245538 0.40910969261972 78.960 80 Se 0.55370231699419 0.80884497754462 0.59089030738028 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.585316499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.819001460000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.659571110000003 Atomic positions (fractional): 1 K 0.05385385770083 0.34286595684381 0.77772897062898 39.098 > 1 2 K 0.55385385770083 0.15713404315619 0.22227102937102 39.098 > 2 3 K 0.94614614229917 0.84286595684381 0.72227102937102 39.098 > 3 4 K 0.44614614229917 0.65713404315619 0.27772897062898 39.098 > 4 5 K 0.94614614229917 0.65713404315619 0.22227102937102 39.098 > 5 6 K 0.44614614229917 0.84286595684381 0.77772897062898 39.098 > 6 7 K 0.05385385770083 0.15713404315619 0.27772897062898 39.098 > 7 8 K 0.55385385770083 0.34286595684381 0.72227102937102 39.098 > 8 9 K 0.38621671372300 0.01381974712110 0.55876547792344 39.098 > 9 10 K 0.88621671372300 0.48618025287890 0.44123452207656 39.098 > 10 11 K 0.61378328627700 0.51381974712110 0.94123452207656 39.098 > 11 12 K 0.11378328627700 0.98618025287890 0.05876547792344 39.098 > 12 13 K 0.61378328627700 0.98618025287890 0.44123452207656 39.098 > 13 14 K 0.11378328627700 0.51381974712110 0.55876547792344 39.098 > 14 15 K 0.38621671372300 0.48618025287890 0.05876547792344 39.098 > 15 16 K 0.88621671372300 0.01381974712110 0.94123452207656 39.098 > 16 17 K 0.05906413342239 0.07192301175892 0.60882929527376 39.098 > 17 18 K 0.55906413342240 0.42807698824108 0.39117070472624 39.098 > 18 19 K 0.94093586657760 0.57192301175892 0.89117070472624 39.098 > 19 20 K 0.44093586657760 0.92807698824108 0.10882929527376 39.098 > 20 21 K 0.94093586657760 0.92807698824108 0.39117070472624 39.098 > 21 22 K 0.44093586657760 0.57192301175892 0.60882929527376 39.098 > 22 23 K 0.05906413342239 0.42807698824108 0.10882929527376 39.098 > 23 24 K 0.55906413342240 0.07192301175892 0.89117070472624 39.098 > 24 25 K 0.17855223299371 0.64859572682333 0.76733608925478 39.098 > 25 26 K 0.67855223299371 0.85140427317667 0.23266391074522 39.098 > 26 27 K 0.82144776700629 0.14859572682333 0.73266391074522 39.098 > 27 28 K 0.32144776700629 0.35140427317667 0.26733608925478 39.098 > 28 29 K 0.82144776700629 0.35140427317667 0.23266391074522 39.098 > 29 30 K 0.32144776700629 0.14859572682333 0.76733608925478 39.098 > 30 31 K 0.17855223299371 0.85140427317667 0.26733608925478 39.098 > 31 32 K 0.67855223299371 0.64859572682333 0.73266391074522 39.098 > 32 33 K 0.27303358073267 0.78875068431284 0.48427341597124 39.098 > 33 34 K 0.77303358073267 0.71124931568716 0.51572658402876 39.098 > 34 35 K 0.72696641926733 0.28875068431284 0.01572658402876 39.098 > 35 36 K 0.22696641926733 0.21124931568717 0.98427341597124 39.098 > 36 37 K 0.72696641926733 0.21124931568717 0.51572658402876 39.098 > 37 38 K 0.22696641926733 0.28875068431284 0.48427341597124 39.098 > 38 39 K 0.27303358073267 0.71124931568716 0.98427341597124 39.098 > 39 40 K 0.77303358073267 0.78875068431284 0.01572658402876 39.098 > 40 41 Ga 0.16454954007251 0.93575726347126 0.83555200288456 69.723 > 41 42 Ga 0.66454954007251 0.56424273652874 0.16444799711544 69.723 > 42 43 Ga 0.83545045992749 0.43575726347126 0.66444799711544 69.723 > 43 44 Ga 0.33545045992749 0.06424273652874 0.33555200288456 69.723 > 44 45 Ga 0.83545045992749 0.06424273652874 0.16444799711544 69.723 > 45 46 Ga 0.33545045992749 0.43575726347126 0.83555200288456 69.723 > 46 47 Ga 0.16454954007251 0.56424273652874 0.33555200288456 69.723 > 47 48 Ga 0.66454954007251 0.93575726347126 0.66444799711544 69.723 > 48 49 Se 0.06991564816128 0.10027515037429 0.82196628273935 78.960 > 49 50 Se 0.56991564816128 0.39972484962571 0.17803371726066 78.960 > 50 51 Se 0.93008435183872 0.60027515037429 0.67803371726065 78.960 > 51 52 Se 0.43008435183872 0.89972484962571 0.32196628273935 78.960 > 52 53 Se 0.93008435183872 0.89972484962571 0.17803371726066 78.960 > 53 54 Se 0.43008435183872 0.60027515037429 0.82196628273935 78.960 > 54 55 Se 0.06991564816128 0.39972484962571 0.32196628273935 78.960 > 55 56 Se 0.56991564816128 0.10027515037429 0.67803371726065 78.960 > 56 57 Se 0.31933327431302 0.96686815047602 0.92707006625016 78.960 > 57 58 Se 0.81933327431302 0.53313184952398 0.07292993374984 78.960 > 58 59 Se 0.68066672568698 0.46686815047602 0.57292993374984 78.960 > 59 60 Se 0.18066672568698 0.03313184952398 0.42707006625016 78.960 > 60 61 Se 0.68066672568698 0.03313184952398 0.07292993374984 78.960 > 61 62 Se 0.18066672568698 0.46686815047602 0.92707006625016 78.960 > 62 63 Se 0.31933327431302 0.53313184952398 0.42707006625016 78.960 > 63 64 Se 0.81933327431302 0.96686815047602 0.57292993374984 78.960 > 64 65 Se 0.21420078518672 0.88618214093831 0.69051971779013 78.960 > 65 66 Se 0.71420078518672 0.61381785906169 0.30948028220987 78.960 > 66 67 Se 0.78579921481328 0.38618214093831 0.80948028220987 78.960 > 67 68 Se 0.28579921481328 0.11381785906169 0.19051971779013 78.960 > 68 69 Se 0.78579921481328 0.11381785906169 0.30948028220987 78.960 > 69 70 Se 0.28579921481328 0.38618214093831 0.69051971779013 78.960 > 70 71 Se 0.21420078518672 0.61381785906169 0.19051971779013 78.960 > 71 72 Se 0.71420078518672 0.88618214093831 0.80948028220987 78.960 > 72 73 Se 0.05370231699419 0.80884497754462 0.90910969261972 78.960 > 73 74 Se 0.55370231699419 0.69115502245538 0.09089030738028 78.960 > 74 75 Se 0.94629768300581 0.30884497754462 0.59089030738028 78.960 > 75 76 Se 0.44629768300581 0.19115502245538 0.40910969261972 78.960 > 76 77 Se 0.94629768300581 0.19115502245538 0.09089030738028 78.960 > 77 78 Se 0.44629768300581 0.30884497754462 0.90910969261972 78.960 > 78 79 Se 0.05370231699419 0.69115502245538 0.40910969261972 78.960 > 79 80 Se 0.55370231699419 0.80884497754462 0.59089030738028 78.960 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1140507 0.0000000 0.0000000 0.0000000 4.0835913 0.0000000 0.0000000 0.0000000 4.2638591 -------------------------- Born effective charges -------------------------- 1 K 1.2358949 -0.0382047 0.2551744 0.0057208 1.0761033 -0.1311151 0.2501572 -0.0881937 0.8236474 2 K 1.2358949 0.0382047 -0.2551744 -0.0057208 1.0761033 -0.1311151 -0.2501572 -0.0881937 0.8236474 3 K 1.2358949 0.0382047 0.2551744 -0.0057208 1.0761033 0.1311151 0.2501572 0.0881937 0.8236474 4 K 1.2358949 -0.0382047 -0.2551744 0.0057208 1.0761033 0.1311151 -0.2501572 0.0881937 0.8236474 5 K 1.2358949 -0.0382047 0.2551744 0.0057208 1.0761033 -0.1311151 0.2501572 -0.0881937 0.8236474 6 K 1.2358949 0.0382047 -0.2551744 -0.0057208 1.0761033 -0.1311151 -0.2501572 -0.0881937 0.8236474 7 K 1.2358949 0.0382047 0.2551744 -0.0057208 1.0761033 0.1311151 0.2501572 0.0881937 0.8236474 8 K 1.2358949 -0.0382047 -0.2551744 0.0057208 1.0761033 0.1311151 -0.2501572 0.0881937 0.8236474 9 K 1.1056225 0.0049399 0.1623631 -0.0607805 0.8144317 -0.1934343 0.0837708 -0.2533141 1.3914407 10 K 1.1056225 -0.0049399 -0.1623631 0.0607805 0.8144317 -0.1934343 -0.0837708 -0.2533141 1.3914407 11 K 1.1056225 -0.0049399 0.1623631 0.0607805 0.8144317 0.1934343 0.0837708 0.2533141 1.3914407 12 K 1.1056225 0.0049399 -0.1623631 -0.0607805 0.8144317 0.1934343 -0.0837708 0.2533141 1.3914407 13 K 1.1056225 0.0049399 0.1623631 -0.0607805 0.8144317 -0.1934343 0.0837708 -0.2533141 1.3914407 14 K 1.1056225 -0.0049399 -0.1623631 0.0607805 0.8144317 -0.1934343 -0.0837708 -0.2533141 1.3914407 15 K 1.1056225 -0.0049399 0.1623631 0.0607805 0.8144317 0.1934343 0.0837708 0.2533141 1.3914407 16 K 1.1056225 0.0049399 -0.1623631 -0.0607805 0.8144317 0.1934343 -0.0837708 0.2533141 1.3914407 17 K 1.1873705 -0.1516639 -0.0005822 -0.1043728 1.1202573 -0.1431786 0.0064399 0.0024695 1.2586447 18 K 1.1873705 0.1516639 0.0005822 0.1043728 1.1202573 -0.1431786 -0.0064399 0.0024695 1.2586447 19 K 1.1873705 0.1516639 -0.0005822 0.1043728 1.1202573 0.1431786 0.0064399 -0.0024695 1.2586447 20 K 1.1873705 -0.1516639 0.0005822 -0.1043728 1.1202573 0.1431786 -0.0064399 -0.0024695 1.2586447 21 K 1.1873705 -0.1516639 -0.0005822 -0.1043728 1.1202573 -0.1431786 0.0064399 0.0024695 1.2586447 22 K 1.1873705 0.1516639 0.0005822 0.1043728 1.1202573 -0.1431786 -0.0064399 0.0024695 1.2586447 23 K 1.1873705 0.1516639 -0.0005822 0.1043728 1.1202573 0.1431786 0.0064399 -0.0024695 1.2586447 24 K 1.1873705 -0.1516639 0.0005822 -0.1043728 1.1202573 0.1431786 -0.0064399 -0.0024695 1.2586447 25 K 1.1144560 -0.1871294 0.1420219 -0.1317410 1.3613547 0.0052732 0.1430379 -0.0046197 0.8137105 26 K 1.1144560 0.1871294 -0.1420219 0.1317410 1.3613547 0.0052732 -0.1430379 -0.0046197 0.8137105 27 K 1.1144560 0.1871294 0.1420219 0.1317410 1.3613547 -0.0052732 0.1430379 0.0046197 0.8137105 28 K 1.1144560 -0.1871294 -0.1420219 -0.1317410 1.3613547 -0.0052732 -0.1430379 0.0046197 0.8137105 29 K 1.1144560 -0.1871294 0.1420219 -0.1317410 1.3613547 0.0052732 0.1430379 -0.0046197 0.8137105 30 K 1.1144560 0.1871294 -0.1420219 0.1317410 1.3613547 0.0052732 -0.1430379 -0.0046197 0.8137105 31 K 1.1144560 0.1871294 0.1420219 0.1317410 1.3613547 -0.0052732 0.1430379 0.0046197 0.8137105 32 K 1.1144560 -0.1871294 -0.1420219 -0.1317410 1.3613547 -0.0052732 -0.1430379 0.0046197 0.8137105 33 K 1.0574441 0.1602045 0.0417559 0.2056962 1.2634327 0.0663004 0.0903433 0.1347490 1.2871905 34 K 1.0574441 -0.1602045 -0.0417559 -0.2056962 1.2634327 0.0663004 -0.0903433 0.1347490 1.2871905 35 K 1.0574441 -0.1602045 0.0417559 -0.2056962 1.2634327 -0.0663004 0.0903433 -0.1347490 1.2871905 36 K 1.0574441 0.1602045 -0.0417559 0.2056962 1.2634327 -0.0663004 -0.0903433 -0.1347490 1.2871905 37 K 1.0574441 0.1602045 0.0417559 0.2056962 1.2634327 0.0663004 0.0903433 0.1347490 1.2871905 38 K 1.0574441 -0.1602045 -0.0417559 -0.2056962 1.2634327 0.0663004 -0.0903433 0.1347490 1.2871905 39 K 1.0574441 -0.1602045 0.0417559 -0.2056962 1.2634327 -0.0663004 0.0903433 -0.1347490 1.2871905 40 K 1.0574441 0.1602045 -0.0417559 0.2056962 1.2634327 -0.0663004 -0.0903433 -0.1347490 1.2871905 41 Ga 2.0810635 0.0752849 -0.0984870 0.0617267 1.9923727 -0.0234807 0.0849087 -0.0048210 2.2129027 42 Ga 2.0810635 -0.0752849 0.0984870 -0.0617267 1.9923727 -0.0234807 -0.0849087 -0.0048210 2.2129027 43 Ga 2.0810635 -0.0752849 -0.0984870 -0.0617267 1.9923727 0.0234807 0.0849087 0.0048210 2.2129027 44 Ga 2.0810635 0.0752849 0.0984870 0.0617267 1.9923727 0.0234807 -0.0849087 0.0048210 2.2129027 45 Ga 2.0810635 0.0752849 -0.0984870 0.0617267 1.9923727 -0.0234807 0.0849087 -0.0048210 2.2129027 46 Ga 2.0810635 -0.0752849 0.0984870 -0.0617267 1.9923727 -0.0234807 -0.0849087 -0.0048210 2.2129027 47 Ga 2.0810635 -0.0752849 -0.0984870 -0.0617267 1.9923727 0.0234807 0.0849087 0.0048210 2.2129027 48 Ga 2.0810635 0.0752849 0.0984870 0.0617267 1.9923727 0.0234807 -0.0849087 0.0048210 2.2129027 49 Se -1.8850623 0.4219370 -0.1019485 0.3890394 -2.2983316 0.1834187 -0.1670156 0.0852150 -1.4947835 50 Se -1.8850623 -0.4219370 0.1019485 -0.3890394 -2.2983316 0.1834187 0.1670156 0.0852150 -1.4947835 51 Se -1.8850623 -0.4219370 -0.1019485 -0.3890394 -2.2983316 -0.1834187 -0.1670156 -0.0852150 -1.4947835 52 Se -1.8850623 0.4219370 0.1019485 0.3890394 -2.2983316 -0.1834187 0.1670156 -0.0852150 -1.4947835 53 Se -1.8850623 0.4219370 -0.1019485 0.3890394 -2.2983316 0.1834187 -0.1670156 0.0852150 -1.4947835 54 Se -1.8850623 -0.4219370 0.1019485 -0.3890394 -2.2983316 0.1834187 0.1670156 0.0852150 -1.4947835 55 Se -1.8850623 -0.4219370 -0.1019485 -0.3890394 -2.2983316 -0.1834187 -0.1670156 -0.0852150 -1.4947835 56 Se -1.8850623 0.4219370 0.1019485 0.3890394 -2.2983316 -0.1834187 0.1670156 -0.0852150 -1.4947835 57 Se -2.2765190 -0.1616086 -0.5037549 -0.1260579 -1.5845895 -0.0701172 -0.5747454 -0.1179074 -2.0747192 58 Se -2.2765190 0.1616086 0.5037549 0.1260579 -1.5845895 -0.0701172 0.5747454 -0.1179074 -2.0747192 59 Se -2.2765190 0.1616086 -0.5037549 0.1260579 -1.5845895 0.0701172 -0.5747454 0.1179074 -2.0747192 60 Se -2.2765190 -0.1616086 0.5037549 -0.1260579 -1.5845895 0.0701172 0.5747454 0.1179074 -2.0747192 61 Se -2.2765190 -0.1616086 -0.5037549 -0.1260579 -1.5845895 -0.0701172 -0.5747454 -0.1179074 -2.0747192 62 Se -2.2765190 0.1616086 0.5037549 0.1260579 -1.5845895 -0.0701172 0.5747454 -0.1179074 -2.0747192 63 Se -2.2765190 0.1616086 -0.5037549 0.1260579 -1.5845895 0.0701172 -0.5747454 0.1179074 -2.0747192 64 Se -2.2765190 -0.1616086 0.5037549 -0.1260579 -1.5845895 0.0701172 0.5747454 0.1179074 -2.0747192 65 Se -1.6686509 0.0328869 0.4510677 0.0607370 -1.6452437 -0.2654692 0.3632192 -0.2197613 -2.6213074 66 Se -1.6686509 -0.0328869 -0.4510677 -0.0607370 -1.6452437 -0.2654692 -0.3632192 -0.2197613 -2.6213074 67 Se -1.6686509 -0.0328869 0.4510677 -0.0607370 -1.6452437 0.2654692 0.3632192 0.2197613 -2.6213074 68 Se -1.6686509 0.0328869 -0.4510677 0.0607370 -1.6452437 0.2654692 -0.3632192 0.2197613 -2.6213074 69 Se -1.6686509 0.0328869 0.4510677 0.0607370 -1.6452437 -0.2654692 0.3632192 -0.2197613 -2.6213074 70 Se -1.6686509 -0.0328869 -0.4510677 -0.0607370 -1.6452437 -0.2654692 -0.3632192 -0.2197613 -2.6213074 71 Se -1.6686509 -0.0328869 0.4510677 -0.0607370 -1.6452437 0.2654692 0.3632192 0.2197613 -2.6213074 72 Se -1.6686509 0.0328869 -0.4510677 0.0607370 -1.6452437 0.2654692 -0.3632192 0.2197613 -2.6213074 73 Se -1.9516192 -0.4131907 0.3193045 -0.3569526 -2.0997877 0.1639691 0.2438341 0.1968865 -1.5967264 74 Se -1.9516192 0.4131907 -0.3193045 0.3569526 -2.0997877 0.1639691 -0.2438341 0.1968865 -1.5967264 75 Se -1.9516192 0.4131907 0.3193045 0.3569526 -2.0997877 -0.1639691 0.2438341 -0.1968865 -1.5967264 76 Se -1.9516192 -0.4131907 -0.3193045 -0.3569526 -2.0997877 -0.1639691 -0.2438341 -0.1968865 -1.5967264 77 Se -1.9516192 -0.4131907 0.3193045 -0.3569526 -2.0997877 0.1639691 0.2438341 0.1968865 -1.5967264 78 Se -1.9516192 0.4131907 -0.3193045 0.3569526 -2.0997877 0.1639691 -0.2438341 0.1968865 -1.5967264 79 Se -1.9516192 0.4131907 0.3193045 0.3569526 -2.0997877 -0.1639691 0.2438341 -0.1968865 -1.5967264 80 Se -1.9516192 -0.4131907 -0.3193045 -0.3569526 -2.0997877 -0.1639691 -0.2438341 -0.1968865 -1.5967264 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzz) -0.00000000 (zxz) -0.00000000 (zzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 3 ] 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: 0.30, Number of G-points: 289, Lambda: 0.06 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.557 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.877 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.283 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.565 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.673 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.534 ( 0.000 0.000 0.000) 0.000 5.538 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.569 ( 0.000 0.000 0.000) 0.000 6.596 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 0.000) 0.000 6.621 ( 0.000 0.000 0.000) 0.000 6.623 ( 0.000 0.000 0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 6.799 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 6.854 ( 0.000 0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 6.981 ( 0.000 0.000 0.000) 0.000 7.038 ( 0.000 0.000 0.000) 0.000 7.071 ( 0.000 0.000 0.000) 0.000 7.083 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.25 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 17.457 0.000 0.000) 17.457 0.353 ( 17.626 0.000 0.000) 17.626 0.633 ( 29.432 0.000 0.000) 29.432 0.792 ( 5.114 0.000 0.000) 5.114 0.871 ( 0.620 0.000 0.000) 0.620 0.928 ( -2.354 0.000 0.000) 2.354 1.005 ( 10.067 0.000 0.000) 10.067 1.043 ( -2.462 0.000 0.000) 2.462 1.062 ( -7.345 0.000 0.000) 7.345 1.083 ( -13.363 0.000 0.000) 13.363 1.096 ( 0.669 0.000 0.000) 0.669 1.178 ( -9.379 0.000 0.000) 9.379 1.181 ( 1.796 0.000 0.000) 1.796 1.266 ( 2.211 0.000 0.000) 2.211 1.291 ( 1.257 0.000 0.000) 1.257 1.313 ( -1.413 0.000 0.000) 1.413 1.324 ( 0.358 0.000 0.000) 0.358 1.384 ( -6.612 0.000 0.000) 6.612 1.440 ( 2.370 0.000 0.000) 2.370 1.459 ( 3.505 0.000 0.000) 3.505 1.462 ( -1.174 0.000 0.000) 1.174 1.512 ( 1.528 0.000 0.000) 1.528 1.518 ( -2.144 0.000 0.000) 2.144 1.557 ( 0.381 0.000 0.000) 0.381 1.574 ( -5.774 0.000 0.000) 5.774 1.580 ( -2.469 0.000 0.000) 2.469 1.603 ( -1.519 0.000 0.000) 1.519 1.616 ( 0.984 0.000 0.000) 0.984 1.629 ( -4.327 0.000 0.000) 4.327 1.631 ( 0.393 0.000 0.000) 0.393 1.643 ( -2.616 0.000 0.000) 2.616 1.694 ( 5.847 0.000 0.000) 5.847 1.712 ( -7.582 0.000 0.000) 7.582 1.736 ( -3.931 0.000 0.000) 3.931 1.738 ( 1.607 0.000 0.000) 1.607 1.754 ( 0.588 0.000 0.000) 0.588 1.764 ( 2.230 0.000 0.000) 2.230 1.777 ( 1.675 0.000 0.000) 1.675 1.793 ( -4.441 0.000 0.000) 4.441 1.823 ( 1.274 0.000 0.000) 1.274 1.842 ( -1.746 0.000 0.000) 1.746 1.850 ( 3.206 0.000 0.000) 3.206 1.864 ( -3.477 0.000 0.000) 3.477 1.887 ( 0.949 0.000 0.000) 0.949 1.898 ( -0.562 0.000 0.000) 0.562 1.939 ( 1.881 0.000 0.000) 1.881 1.946 ( 2.256 0.000 0.000) 2.256 1.963 ( -2.689 0.000 0.000) 2.689 1.978 ( -0.347 0.000 0.000) 0.347 1.982 ( 2.527 0.000 0.000) 2.527 2.014 ( 1.459 0.000 0.000) 1.459 2.027 ( -0.522 0.000 0.000) 0.522 2.038 ( 0.845 0.000 0.000) 0.845 2.057 ( -3.293 0.000 0.000) 3.293 2.091 ( -6.420 0.000 0.000) 6.420 2.112 ( -1.673 0.000 0.000) 1.673 2.211 ( -0.510 0.000 0.000) 0.510 2.222 ( -2.384 0.000 0.000) 2.384 2.224 ( 1.787 0.000 0.000) 1.787 2.232 ( 0.846 0.000 0.000) 0.846 2.269 ( 1.155 0.000 0.000) 1.155 2.284 ( 1.553 0.000 0.000) 1.553 2.287 ( 2.770 0.000 0.000) 2.770 2.298 ( 2.572 0.000 0.000) 2.572 2.313 ( -1.992 0.000 0.000) 1.992 2.344 ( -1.842 0.000 0.000) 1.842 2.353 ( -0.800 0.000 0.000) 0.800 2.393 ( -0.650 0.000 0.000) 0.650 2.394 ( 4.361 0.000 0.000) 4.361 2.411 ( 5.645 0.000 0.000) 5.645 2.419 ( 0.382 0.000 0.000) 0.382 2.451 ( 1.812 0.000 0.000) 1.812 2.474 ( 0.430 0.000 0.000) 0.430 2.477 ( 0.188 0.000 0.000) 0.188 2.498 ( -0.737 0.000 0.000) 0.737 2.520 ( -1.531 0.000 0.000) 1.531 2.567 ( -2.430 0.000 0.000) 2.430 2.568 ( 2.276 0.000 0.000) 2.276 2.569 ( -2.148 0.000 0.000) 2.148 2.622 ( -2.137 0.000 0.000) 2.137 2.625 ( -3.502 0.000 0.000) 3.502 2.629 ( 1.371 0.000 0.000) 1.371 2.663 ( -1.886 0.000 0.000) 1.886 2.665 ( -1.825 0.000 0.000) 1.825 2.672 ( 3.339 0.000 0.000) 3.339 2.674 ( -1.557 0.000 0.000) 1.557 2.698 ( -5.198 0.000 0.000) 5.198 2.702 ( -0.221 0.000 0.000) 0.221 2.749 ( -0.762 0.000 0.000) 0.762 2.762 ( 0.111 0.000 0.000) 0.111 2.778 ( 2.239 0.000 0.000) 2.239 2.787 ( 3.684 0.000 0.000) 3.684 2.788 ( 2.009 0.000 0.000) 2.009 2.791 ( 2.839 0.000 0.000) 2.839 2.798 ( -0.753 0.000 0.000) 0.753 2.851 ( -3.745 0.000 0.000) 3.745 2.865 ( -3.396 0.000 0.000) 3.396 2.875 ( 0.900 0.000 0.000) 0.900 2.876 ( -0.437 0.000 0.000) 0.437 2.882 ( -0.119 0.000 0.000) 0.119 2.913 ( 4.068 0.000 0.000) 4.068 2.920 ( 2.328 0.000 0.000) 2.328 2.944 ( 1.691 0.000 0.000) 1.691 2.959 ( -0.411 0.000 0.000) 0.411 2.973 ( -1.507 0.000 0.000) 1.507 2.996 ( 0.349 0.000 0.000) 0.349 3.011 ( -2.966 0.000 0.000) 2.966 3.014 ( -0.756 0.000 0.000) 0.756 3.035 ( 2.359 0.000 0.000) 2.359 3.042 ( 0.982 0.000 0.000) 0.982 3.050 ( 1.886 0.000 0.000) 1.886 3.088 ( 1.637 0.000 0.000) 1.637 3.092 ( -3.807 0.000 0.000) 3.807 3.105 ( -1.184 0.000 0.000) 1.184 3.122 ( -1.075 0.000 0.000) 1.075 3.131 ( 0.508 0.000 0.000) 0.508 3.147 ( -0.189 0.000 0.000) 0.189 3.175 ( -1.813 0.000 0.000) 1.813 3.181 ( -1.580 0.000 0.000) 1.580 3.186 ( -2.045 0.000 0.000) 2.045 3.206 ( -3.028 0.000 0.000) 3.028 3.217 ( -3.392 0.000 0.000) 3.392 3.260 ( -3.315 0.000 0.000) 3.315 3.265 ( -3.085 0.000 0.000) 3.085 3.285 ( -0.203 0.000 0.000) 0.203 3.287 ( 1.363 0.000 0.000) 1.363 3.288 ( -1.159 0.000 0.000) 1.159 3.291 ( 1.469 0.000 0.000) 1.469 3.308 ( 1.087 0.000 0.000) 1.087 3.317 ( -1.035 0.000 0.000) 1.035 3.319 ( -1.947 0.000 0.000) 1.947 3.342 ( 3.129 0.000 0.000) 3.129 3.379 ( 2.973 0.000 0.000) 2.973 3.395 ( 1.375 0.000 0.000) 1.375 3.395 ( -0.333 0.000 0.000) 0.333 3.409 ( 2.943 0.000 0.000) 2.943 3.416 ( 1.637 0.000 0.000) 1.637 3.438 ( 0.430 0.000 0.000) 0.430 3.443 ( 0.782 0.000 0.000) 0.782 3.461 ( 1.645 0.000 0.000) 1.645 3.463 ( -6.682 0.000 0.000) 6.682 3.479 ( 2.415 0.000 0.000) 2.415 3.505 ( 0.063 0.000 0.000) 0.063 3.525 ( 3.309 0.000 0.000) 3.309 3.530 ( 3.942 0.000 0.000) 3.942 3.530 ( -0.742 0.000 0.000) 0.742 3.558 ( -0.548 0.000 0.000) 0.548 3.586 ( -1.270 0.000 0.000) 1.270 3.594 ( -1.025 0.000 0.000) 1.025 3.596 ( 1.463 0.000 0.000) 1.463 3.622 ( -1.209 0.000 0.000) 1.209 3.646 ( 2.850 0.000 0.000) 2.850 3.662 ( -1.556 0.000 0.000) 1.556 3.662 ( -0.253 0.000 0.000) 0.253 3.669 ( 2.176 0.000 0.000) 2.176 3.695 ( 1.508 0.000 0.000) 1.508 3.727 ( -0.544 0.000 0.000) 0.544 3.759 ( 3.229 0.000 0.000) 3.229 3.775 ( 1.398 0.000 0.000) 1.398 3.795 ( -0.353 0.000 0.000) 0.353 3.808 ( -4.059 0.000 0.000) 4.059 3.809 ( -2.231 0.000 0.000) 2.231 3.813 ( 0.309 0.000 0.000) 0.309 3.825 ( 2.301 0.000 0.000) 2.301 3.844 ( 1.548 0.000 0.000) 1.548 3.863 ( -2.951 0.000 0.000) 2.951 3.867 ( -1.039 0.000 0.000) 1.039 3.873 ( -2.826 0.000 0.000) 2.826 3.878 ( -1.862 0.000 0.000) 1.862 3.881 ( -1.526 0.000 0.000) 1.526 3.939 ( 3.895 0.000 0.000) 3.895 3.944 ( -0.820 0.000 0.000) 0.820 3.945 ( 2.856 0.000 0.000) 2.856 3.951 ( 3.609 0.000 0.000) 3.609 3.967 ( -0.720 0.000 0.000) 0.720 3.991 ( 0.353 0.000 0.000) 0.353 4.005 ( 0.641 0.000 0.000) 0.641 4.010 ( 1.254 0.000 0.000) 1.254 4.035 ( 0.915 0.000 0.000) 0.915 4.050 ( 6.207 0.000 0.000) 6.207 4.061 ( 0.798 0.000 0.000) 0.798 4.089 ( -1.220 0.000 0.000) 1.220 4.118 ( -1.199 0.000 0.000) 1.199 4.125 ( -0.556 0.000 0.000) 0.556 4.173 ( 0.148 0.000 0.000) 0.148 4.184 ( -0.484 0.000 0.000) 0.484 4.201 ( -2.308 0.000 0.000) 2.308 4.266 ( 3.362 0.000 0.000) 3.362 4.293 ( 0.584 0.000 0.000) 0.584 4.348 ( -0.205 0.000 0.000) 0.205 4.356 ( 2.951 0.000 0.000) 2.951 4.389 ( 0.238 0.000 0.000) 0.238 4.466 ( 4.044 0.000 0.000) 4.044 4.505 ( 1.313 0.000 0.000) 1.313 4.560 ( 0.325 0.000 0.000) 0.325 4.581 ( -0.498 0.000 0.000) 0.498 4.588 ( 0.850 0.000 0.000) 0.850 4.640 ( -3.180 0.000 0.000) 3.180 4.657 ( -1.162 0.000 0.000) 1.162 4.672 ( -3.773 0.000 0.000) 3.773 4.678 ( 0.532 0.000 0.000) 0.532 4.700 ( -1.075 0.000 0.000) 1.075 4.712 ( -1.837 0.000 0.000) 1.837 4.719 ( -2.654 0.000 0.000) 2.654 4.823 ( 0.624 0.000 0.000) 0.624 4.836 ( 1.595 0.000 0.000) 1.595 4.870 ( 2.515 0.000 0.000) 2.515 5.006 ( -3.224 0.000 0.000) 3.224 5.490 ( 0.047 0.000 0.000) 0.047 5.499 ( 1.098 0.000 0.000) 1.098 5.509 ( -1.006 0.000 0.000) 1.006 5.530 ( -0.281 0.000 0.000) 0.281 5.543 ( 0.391 0.000 0.000) 0.391 5.573 ( -0.879 0.000 0.000) 0.879 5.577 ( 0.456 0.000 0.000) 0.456 5.588 ( -0.076 0.000 0.000) 0.076 6.539 ( 2.054 0.000 0.000) 2.054 6.571 ( 0.289 0.000 0.000) 0.289 6.592 ( -0.530 0.000 0.000) 0.530 6.624 ( -0.461 0.000 0.000) 0.461 6.630 ( 2.732 0.000 0.000) 2.732 6.677 ( 0.705 0.000 0.000) 0.705 6.683 ( -0.173 0.000 0.000) 0.173 6.744 ( -1.134 0.000 0.000) 1.134 6.804 ( 0.011 0.000 0.000) 0.011 6.822 ( 1.954 0.000 0.000) 1.954 6.829 ( 0.787 0.000 0.000) 0.787 6.852 ( -0.251 0.000 0.000) 0.251 6.857 ( 0.611 0.000 0.000) 0.611 6.890 ( 1.035 0.000 0.000) 1.035 6.916 ( -0.323 0.000 0.000) 0.323 6.959 ( -2.164 0.000 0.000) 2.164 7.030 ( 0.035 0.000 0.000) 0.035 7.066 ( -0.161 0.000 0.000) 0.161 7.099 ( -1.086 0.000 0.000) 1.086 7.099 ( -1.968 0.000 0.000) 1.968 7.120 ( 3.262 0.000 0.000) 3.262 7.148 ( -0.386 0.000 0.000) 0.386 7.151 ( -0.377 0.000 0.000) 0.377 7.330 ( -5.159 0.000 0.000) 5.159 ======================= Grid point 2 (3/18) ======================= q-point: (-0.50 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -15.778 0.000 0.000) 15.778 0.685 ( 15.778 0.000 0.000) 15.778 0.693 ( -16.285 0.000 0.000) 16.285 0.693 ( 16.285 0.000 0.000) 16.285 0.924 ( -8.042 0.000 0.000) 8.042 0.924 ( 8.042 0.000 0.000) 8.042 0.979 ( -2.424 0.000 0.000) 2.424 0.979 ( 2.424 0.000 0.000) 2.424 1.123 ( -10.847 0.000 0.000) 10.847 1.123 ( 10.847 0.000 0.000) 10.847 1.181 ( -6.205 0.000 0.000) 6.205 1.181 ( 6.205 0.000 0.000) 6.205 1.197 ( -5.362 0.000 0.000) 5.362 1.197 ( 5.362 0.000 0.000) 5.362 1.226 ( -9.347 0.000 0.000) 9.347 1.226 ( 9.347 0.000 0.000) 9.347 1.370 ( -5.731 0.000 0.000) 5.731 1.370 ( 5.731 0.000 0.000) 5.731 1.459 ( -1.640 0.000 0.000) 1.640 1.459 ( 1.640 0.000 0.000) 1.640 1.471 ( -4.185 0.000 0.000) 4.185 1.471 ( 4.185 0.000 0.000) 4.185 1.518 ( -0.637 0.000 0.000) 0.637 1.518 ( 0.637 0.000 0.000) 0.637 1.534 ( -7.172 0.000 0.000) 7.172 1.534 ( 7.172 0.000 0.000) 7.172 1.568 ( -0.583 0.000 0.000) 0.583 1.568 ( 0.583 0.000 0.000) 0.583 1.595 ( -2.135 0.000 0.000) 2.135 1.595 ( 2.135 0.000 0.000) 2.135 1.657 ( -1.981 0.000 0.000) 1.981 1.657 ( 1.981 0.000 0.000) 1.981 1.704 ( -4.446 0.000 0.000) 4.446 1.704 ( 4.446 0.000 0.000) 4.446 1.744 ( -1.167 0.000 0.000) 1.167 1.744 ( 1.167 0.000 0.000) 1.167 1.763 ( -0.280 0.000 0.000) 0.280 1.763 ( 0.280 0.000 0.000) 0.280 1.809 ( -2.259 0.000 0.000) 2.259 1.809 ( 2.259 0.000 0.000) 2.259 1.845 ( -2.727 0.000 0.000) 2.727 1.845 ( -0.905 0.000 0.000) 0.905 1.845 ( 0.905 0.000 0.000) 0.905 1.845 ( 2.727 0.000 0.000) 2.727 1.943 ( -2.230 0.000 0.000) 2.230 1.943 ( 2.230 0.000 0.000) 2.230 1.976 ( -1.118 0.000 0.000) 1.118 1.976 ( 1.118 0.000 0.000) 1.118 1.990 ( -4.361 0.000 0.000) 4.361 1.990 ( 4.361 0.000 0.000) 4.361 2.017 ( -1.926 0.000 0.000) 1.926 2.017 ( 1.926 0.000 0.000) 1.926 2.054 ( -3.038 0.000 0.000) 3.038 2.054 ( 3.038 0.000 0.000) 3.038 2.073 ( -0.073 0.000 0.000) 0.073 2.073 ( 0.073 0.000 0.000) 0.073 2.220 ( -2.348 0.000 0.000) 2.348 2.220 ( 2.348 0.000 0.000) 2.348 2.221 ( -0.890 0.000 0.000) 0.890 2.221 ( 0.890 0.000 0.000) 0.890 2.265 ( -0.684 0.000 0.000) 0.684 2.265 ( 0.684 0.000 0.000) 0.684 2.301 ( -0.088 0.000 0.000) 0.088 2.301 ( 0.088 0.000 0.000) 0.088 2.338 ( -0.528 0.000 0.000) 0.528 2.338 ( 0.528 0.000 0.000) 0.528 2.403 ( -4.125 0.000 0.000) 4.125 2.403 ( 4.125 0.000 0.000) 4.125 2.405 ( -2.348 0.000 0.000) 2.348 2.405 ( 2.348 0.000 0.000) 2.348 2.464 ( -0.301 0.000 0.000) 0.301 2.464 ( 0.301 0.000 0.000) 0.301 2.479 ( -0.316 0.000 0.000) 0.316 2.479 ( 0.316 0.000 0.000) 0.316 2.518 ( -5.325 0.000 0.000) 5.325 2.518 ( 5.325 0.000 0.000) 5.325 2.556 ( -2.980 0.000 0.000) 2.980 2.556 ( 2.980 0.000 0.000) 2.980 2.573 ( -5.099 0.000 0.000) 5.099 2.573 ( 5.099 0.000 0.000) 5.099 2.582 ( -1.332 0.000 0.000) 1.332 2.582 ( 1.332 0.000 0.000) 1.332 2.630 ( -2.040 0.000 0.000) 2.040 2.630 ( 2.040 0.000 0.000) 2.040 2.687 ( -1.109 0.000 0.000) 1.109 2.687 ( 1.109 0.000 0.000) 1.109 2.705 ( -1.220 0.000 0.000) 1.220 2.705 ( 1.220 0.000 0.000) 1.220 2.752 ( -4.837 0.000 0.000) 4.837 2.752 ( 4.837 0.000 0.000) 4.837 2.799 ( -1.919 0.000 0.000) 1.919 2.799 ( 1.919 0.000 0.000) 1.919 2.808 ( -1.173 0.000 0.000) 1.173 2.808 ( 1.173 0.000 0.000) 1.173 2.847 ( -2.132 0.000 0.000) 2.132 2.847 ( 2.132 0.000 0.000) 2.132 2.865 ( -3.999 0.000 0.000) 3.999 2.865 ( 3.999 0.000 0.000) 3.999 2.885 ( -5.889 0.000 0.000) 5.889 2.885 ( 5.889 0.000 0.000) 5.889 2.920 ( -1.841 0.000 0.000) 1.841 2.920 ( 1.841 0.000 0.000) 1.841 2.954 ( -5.064 0.000 0.000) 5.064 2.954 ( 5.064 0.000 0.000) 5.064 2.968 ( -1.071 0.000 0.000) 1.071 2.968 ( 1.071 0.000 0.000) 1.071 3.009 ( -3.798 0.000 0.000) 3.798 3.009 ( 3.798 0.000 0.000) 3.798 3.014 ( -1.696 0.000 0.000) 1.696 3.014 ( 1.696 0.000 0.000) 1.696 3.072 ( -2.302 0.000 0.000) 2.302 3.072 ( 2.302 0.000 0.000) 2.302 3.116 ( -0.225 0.000 0.000) 0.225 3.116 ( 0.225 0.000 0.000) 0.225 3.137 ( -2.154 0.000 0.000) 2.154 3.137 ( 2.154 0.000 0.000) 2.154 3.148 ( -1.126 0.000 0.000) 1.126 3.148 ( 1.126 0.000 0.000) 1.126 3.160 ( -4.970 0.000 0.000) 4.970 3.160 ( 4.970 0.000 0.000) 4.970 3.183 ( -1.944 0.000 0.000) 1.944 3.183 ( 1.944 0.000 0.000) 1.944 3.202 ( -3.065 0.000 0.000) 3.065 3.202 ( 3.065 0.000 0.000) 3.065 3.261 ( -0.964 0.000 0.000) 0.964 3.261 ( 0.964 0.000 0.000) 0.964 3.294 ( -0.120 0.000 0.000) 0.120 3.294 ( 0.120 0.000 0.000) 0.120 3.328 ( -2.770 0.000 0.000) 2.770 3.328 ( 2.770 0.000 0.000) 2.770 3.372 ( -1.790 0.000 0.000) 1.790 3.372 ( 1.790 0.000 0.000) 1.790 3.381 ( -4.589 0.000 0.000) 4.589 3.381 ( 4.589 0.000 0.000) 4.589 3.408 ( -2.234 0.000 0.000) 2.234 3.408 ( 2.234 0.000 0.000) 2.234 3.440 ( -1.675 0.000 0.000) 1.675 3.440 ( 1.675 0.000 0.000) 1.675 3.444 ( -1.003 0.000 0.000) 1.003 3.444 ( 1.003 0.000 0.000) 1.003 3.490 ( -2.285 0.000 0.000) 2.285 3.490 ( 2.285 0.000 0.000) 2.285 3.529 ( -0.241 0.000 0.000) 0.241 3.529 ( 0.241 0.000 0.000) 0.241 3.552 ( -1.698 0.000 0.000) 1.698 3.552 ( 1.698 0.000 0.000) 1.698 3.584 ( -1.105 0.000 0.000) 1.105 3.584 ( 1.105 0.000 0.000) 1.105 3.595 ( -2.926 0.000 0.000) 2.926 3.595 ( 2.926 0.000 0.000) 2.926 3.602 ( -1.956 0.000 0.000) 1.956 3.602 ( 1.956 0.000 0.000) 1.956 3.693 ( -1.191 0.000 0.000) 1.191 3.693 ( 1.191 0.000 0.000) 1.191 3.728 ( -5.404 0.000 0.000) 5.404 3.728 ( 5.404 0.000 0.000) 5.404 3.733 ( -2.919 0.000 0.000) 2.919 3.733 ( 2.919 0.000 0.000) 2.919 3.756 ( -1.139 0.000 0.000) 1.139 3.756 ( 1.139 0.000 0.000) 1.139 3.772 ( -2.942 0.000 0.000) 2.942 3.772 ( 2.942 0.000 0.000) 2.942 3.815 ( -1.396 0.000 0.000) 1.396 3.815 ( 1.396 0.000 0.000) 1.396 3.851 ( -0.575 0.000 0.000) 0.575 3.851 ( 0.575 0.000 0.000) 0.575 3.865 ( -0.579 0.000 0.000) 0.579 3.865 ( 0.579 0.000 0.000) 0.579 3.897 ( -3.052 0.000 0.000) 3.052 3.897 ( 3.052 0.000 0.000) 3.052 3.918 ( -3.642 0.000 0.000) 3.642 3.918 ( 3.642 0.000 0.000) 3.642 3.988 ( -0.886 0.000 0.000) 0.886 3.988 ( 0.886 0.000 0.000) 0.886 4.008 ( -0.509 0.000 0.000) 0.509 4.008 ( 0.509 0.000 0.000) 0.509 4.031 ( -2.609 0.000 0.000) 2.609 4.031 ( 2.609 0.000 0.000) 2.609 4.039 ( -1.626 0.000 0.000) 1.626 4.039 ( 1.626 0.000 0.000) 1.626 4.098 ( -2.799 0.000 0.000) 2.799 4.098 ( 2.799 0.000 0.000) 2.799 4.101 ( -0.196 0.000 0.000) 0.196 4.101 ( 0.196 0.000 0.000) 0.196 4.171 ( -0.530 0.000 0.000) 0.530 4.171 ( 0.530 0.000 0.000) 0.530 4.239 ( -5.271 0.000 0.000) 5.271 4.239 ( 5.271 0.000 0.000) 5.271 4.356 ( -3.884 0.000 0.000) 3.884 4.356 ( 3.884 0.000 0.000) 3.884 4.365 ( -1.656 0.000 0.000) 1.656 4.365 ( 1.656 0.000 0.000) 1.656 4.557 ( -4.623 0.000 0.000) 4.623 4.557 ( 4.623 0.000 0.000) 4.623 4.558 ( -3.171 0.000 0.000) 3.171 4.558 ( 3.171 0.000 0.000) 3.171 4.583 ( -1.276 0.000 0.000) 1.276 4.583 ( 1.276 0.000 0.000) 1.276 4.631 ( -1.003 0.000 0.000) 1.003 4.631 ( 1.003 0.000 0.000) 1.003 4.685 ( -0.051 0.000 0.000) 0.051 4.685 ( 0.051 0.000 0.000) 0.051 4.688 ( -0.496 0.000 0.000) 0.496 4.688 ( 0.496 0.000 0.000) 0.496 4.841 ( -0.811 0.000 0.000) 0.811 4.841 ( 0.811 0.000 0.000) 0.811 4.933 ( -3.714 0.000 0.000) 3.714 4.933 ( 3.714 0.000 0.000) 3.714 5.494 ( -0.447 0.000 0.000) 0.447 5.494 ( 0.447 0.000 0.000) 0.447 5.520 ( -0.819 0.000 0.000) 0.819 5.520 ( 0.819 0.000 0.000) 0.819 5.555 ( -0.832 0.000 0.000) 0.832 5.555 ( 0.832 0.000 0.000) 0.832 5.585 ( -0.286 0.000 0.000) 0.286 5.585 ( 0.286 0.000 0.000) 0.286 6.580 ( -0.599 0.000 0.000) 0.599 6.580 ( 0.599 0.000 0.000) 0.599 6.589 ( -2.587 0.000 0.000) 2.587 6.589 ( 2.587 0.000 0.000) 2.587 6.674 ( -1.185 0.000 0.000) 1.185 6.674 ( 1.185 0.000 0.000) 1.185 6.711 ( -2.085 0.000 0.000) 2.085 6.711 ( 2.085 0.000 0.000) 2.085 6.818 ( -1.345 0.000 0.000) 1.345 6.818 ( 1.345 0.000 0.000) 1.345 6.845 ( -0.485 0.000 0.000) 0.485 6.845 ( 0.485 0.000 0.000) 0.485 6.901 ( -3.317 0.000 0.000) 3.317 6.901 ( 3.317 0.000 0.000) 3.317 6.909 ( -0.628 0.000 0.000) 0.628 6.909 ( 0.628 0.000 0.000) 0.628 7.054 ( -2.182 0.000 0.000) 2.182 7.054 ( 2.182 0.000 0.000) 2.182 7.075 ( -1.014 0.000 0.000) 1.014 7.075 ( 1.014 0.000 0.000) 1.014 7.145 ( -0.149 0.000 0.000) 0.149 7.145 ( 0.149 0.000 0.000) 0.149 7.212 ( -5.864 0.000 0.000) 5.864 7.212 ( 5.864 0.000 0.000) 5.864 ======================= Grid point 5 (4/18) ======================= q-point: ( 0.00 0.25 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 0.000 15.446 0.000) 15.446 0.354 ( 0.000 17.753 0.000) 17.753 0.629 ( 0.000 30.150 0.000) 30.150 0.775 ( 0.000 3.981 0.000) 3.981 0.819 ( 0.000 -8.722 0.000) 8.722 0.866 ( 0.000 -3.064 0.000) 3.064 1.001 ( 0.000 12.078 0.000) 12.078 1.025 ( 0.000 -2.303 0.000) 2.303 1.096 ( 0.000 -0.253 0.000) 0.253 1.105 ( 0.000 -12.945 0.000) 12.945 1.109 ( 0.000 -4.830 0.000) 4.830 1.195 ( 0.000 -3.909 0.000) 3.909 1.248 ( 0.000 2.100 0.000) 2.100 1.294 ( 0.000 -0.150 0.000) 0.150 1.309 ( 0.000 7.327 0.000) 7.327 1.341 ( 0.000 -0.972 0.000) 0.972 1.346 ( 0.000 -0.378 0.000) 0.378 1.377 ( 0.000 -2.718 0.000) 2.718 1.411 ( 0.000 -1.956 0.000) 1.956 1.434 ( 0.000 1.444 0.000) 1.444 1.480 ( 0.000 -4.444 0.000) 4.444 1.510 ( 0.000 4.572 0.000) 4.572 1.539 ( 0.000 3.334 0.000) 3.334 1.540 ( 0.000 -1.442 0.000) 1.442 1.562 ( 0.000 0.221 0.000) 0.221 1.591 ( 0.000 3.959 0.000) 3.959 1.618 ( 0.000 -1.649 0.000) 1.649 1.642 ( 0.000 -5.894 0.000) 5.894 1.653 ( 0.000 1.106 0.000) 1.106 1.681 ( 0.000 0.191 0.000) 0.191 1.707 ( 0.000 -1.866 0.000) 1.866 1.729 ( 0.000 1.724 0.000) 1.724 1.739 ( 0.000 1.191 0.000) 1.191 1.746 ( 0.000 2.971 0.000) 2.971 1.753 ( 0.000 3.991 0.000) 3.991 1.758 ( 0.000 5.236 0.000) 5.236 1.783 ( 0.000 -0.667 0.000) 0.667 1.786 ( 0.000 0.412 0.000) 0.412 1.788 ( 0.000 -1.932 0.000) 1.932 1.829 ( 0.000 1.954 0.000) 1.954 1.838 ( 0.000 -6.644 0.000) 6.644 1.867 ( 0.000 1.534 0.000) 1.534 1.881 ( 0.000 -0.351 0.000) 0.351 1.886 ( 0.000 -0.108 0.000) 0.108 1.900 ( 0.000 0.169 0.000) 0.169 1.912 ( 0.000 -2.265 0.000) 2.265 1.919 ( 0.000 -2.863 0.000) 2.863 1.919 ( 0.000 -2.751 0.000) 2.751 1.948 ( 0.000 1.666 0.000) 1.666 1.980 ( 0.000 -8.896 0.000) 8.896 2.009 ( 0.000 -0.979 0.000) 0.979 2.011 ( 0.000 3.008 0.000) 3.008 2.027 ( 0.000 -0.366 0.000) 0.366 2.068 ( 0.000 0.394 0.000) 0.394 2.123 ( 0.000 -4.573 0.000) 4.573 2.139 ( 0.000 -6.299 0.000) 6.299 2.163 ( 0.000 -2.282 0.000) 2.282 2.178 ( 0.000 -3.424 0.000) 3.424 2.189 ( 0.000 2.895 0.000) 2.895 2.204 ( 0.000 0.482 0.000) 0.482 2.220 ( 0.000 -1.627 0.000) 1.627 2.226 ( 0.000 0.709 0.000) 0.709 2.286 ( 0.000 0.799 0.000) 0.799 2.320 ( 0.000 2.317 0.000) 2.317 2.345 ( 0.000 -2.080 0.000) 2.080 2.357 ( 0.000 1.559 0.000) 1.559 2.365 ( 0.000 -1.299 0.000) 1.299 2.392 ( 0.000 -0.942 0.000) 0.942 2.394 ( 0.000 0.800 0.000) 0.800 2.396 ( 0.000 -1.407 0.000) 1.407 2.406 ( 0.000 3.013 0.000) 3.013 2.427 ( 0.000 -0.068 0.000) 0.068 2.451 ( 0.000 -0.264 0.000) 0.264 2.463 ( 0.000 -0.926 0.000) 0.926 2.489 ( 0.000 0.199 0.000) 0.199 2.503 ( 0.000 -1.667 0.000) 1.667 2.553 ( 0.000 0.361 0.000) 0.361 2.554 ( 0.000 0.524 0.000) 0.524 2.561 ( 0.000 0.880 0.000) 0.880 2.610 ( 0.000 0.145 0.000) 0.145 2.614 ( 0.000 -4.764 0.000) 4.764 2.628 ( 0.000 -2.951 0.000) 2.951 2.649 ( 0.000 -4.469 0.000) 4.469 2.667 ( 0.000 -2.120 0.000) 2.120 2.668 ( 0.000 -1.582 0.000) 1.582 2.677 ( 0.000 -3.069 0.000) 3.069 2.690 ( 0.000 0.927 0.000) 0.927 2.705 ( 0.000 1.416 0.000) 1.416 2.728 ( 0.000 -2.330 0.000) 2.330 2.748 ( 0.000 -1.664 0.000) 1.664 2.757 ( 0.000 0.992 0.000) 0.992 2.768 ( 0.000 1.492 0.000) 1.492 2.774 ( 0.000 -0.525 0.000) 0.525 2.783 ( 0.000 -2.314 0.000) 2.314 2.804 ( 0.000 -2.774 0.000) 2.774 2.828 ( 0.000 -1.261 0.000) 1.261 2.854 ( 0.000 -0.165 0.000) 0.165 2.876 ( 0.000 0.911 0.000) 0.911 2.888 ( 0.000 2.832 0.000) 2.832 2.898 ( 0.000 3.134 0.000) 3.134 2.909 ( 0.000 0.306 0.000) 0.306 2.926 ( 0.000 1.531 0.000) 1.531 2.934 ( 0.000 1.618 0.000) 1.618 2.952 ( 0.000 -0.603 0.000) 0.603 2.966 ( 0.000 -1.584 0.000) 1.584 2.972 ( 0.000 0.009 0.000) 0.009 2.984 ( 0.000 0.292 0.000) 0.292 3.031 ( 0.000 -1.787 0.000) 1.787 3.039 ( 0.000 2.861 0.000) 2.861 3.044 ( 0.000 -0.607 0.000) 0.607 3.066 ( 0.000 -2.648 0.000) 2.648 3.068 ( 0.000 -0.418 0.000) 0.418 3.101 ( 0.000 2.252 0.000) 2.252 3.119 ( 0.000 0.240 0.000) 0.240 3.134 ( 0.000 -0.376 0.000) 0.376 3.147 ( 0.000 -3.448 0.000) 3.448 3.183 ( 0.000 0.687 0.000) 0.687 3.185 ( 0.000 4.230 0.000) 4.230 3.193 ( 0.000 -3.444 0.000) 3.444 3.200 ( 0.000 -0.097 0.000) 0.097 3.203 ( 0.000 -1.087 0.000) 1.087 3.229 ( 0.000 -0.973 0.000) 0.973 3.254 ( 0.000 1.225 0.000) 1.225 3.254 ( 0.000 -4.561 0.000) 4.561 3.254 ( 0.000 1.087 0.000) 1.087 3.274 ( 0.000 -3.964 0.000) 3.964 3.283 ( 0.000 -0.436 0.000) 0.436 3.296 ( 0.000 0.316 0.000) 0.316 3.313 ( 0.000 -0.768 0.000) 0.768 3.318 ( 0.000 0.516 0.000) 0.516 3.347 ( 0.000 0.731 0.000) 0.731 3.365 ( 0.000 -0.459 0.000) 0.459 3.368 ( 0.000 -0.451 0.000) 0.451 3.379 ( 0.000 2.637 0.000) 2.637 3.383 ( 0.000 -2.199 0.000) 2.199 3.399 ( 0.000 0.066 0.000) 0.066 3.436 ( 0.000 -1.541 0.000) 1.541 3.456 ( 0.000 -3.338 0.000) 3.338 3.462 ( 0.000 2.463 0.000) 2.463 3.463 ( 0.000 1.961 0.000) 1.961 3.464 ( 0.000 1.604 0.000) 1.604 3.511 ( 0.000 -0.432 0.000) 0.432 3.518 ( 0.000 -3.320 0.000) 3.320 3.520 ( 0.000 -0.018 0.000) 0.018 3.521 ( 0.000 1.601 0.000) 1.601 3.535 ( 0.000 2.440 0.000) 2.440 3.547 ( 0.000 0.248 0.000) 0.248 3.567 ( 0.000 2.541 0.000) 2.541 3.584 ( 0.000 -0.431 0.000) 0.431 3.608 ( 0.000 -2.516 0.000) 2.516 3.632 ( 0.000 1.726 0.000) 1.726 3.662 ( 0.000 0.532 0.000) 0.532 3.669 ( 0.000 2.820 0.000) 2.820 3.679 ( 0.000 7.253 0.000) 7.253 3.687 ( 0.000 -1.765 0.000) 1.765 3.711 ( 0.000 2.162 0.000) 2.162 3.755 ( 0.000 0.870 0.000) 0.870 3.759 ( 0.000 2.961 0.000) 2.961 3.772 ( 0.000 1.618 0.000) 1.618 3.807 ( 0.000 2.738 0.000) 2.738 3.820 ( 0.000 -0.218 0.000) 0.218 3.841 ( 0.000 7.839 0.000) 7.839 3.848 ( 0.000 0.126 0.000) 0.126 3.860 ( 0.000 2.276 0.000) 2.276 3.882 ( 0.000 -1.094 0.000) 1.094 3.887 ( 0.000 -0.517 0.000) 0.517 3.887 ( 0.000 0.448 0.000) 0.448 3.893 ( 0.000 4.503 0.000) 4.503 3.910 ( 0.000 0.042 0.000) 0.042 3.923 ( 0.000 3.791 0.000) 3.791 3.931 ( 0.000 2.896 0.000) 2.896 3.940 ( 0.000 -1.428 0.000) 1.428 3.956 ( 0.000 0.988 0.000) 0.988 3.959 ( 0.000 -0.501 0.000) 0.501 3.967 ( 0.000 2.100 0.000) 2.100 3.994 ( 0.000 0.564 0.000) 0.564 4.001 ( 0.000 5.064 0.000) 5.064 4.008 ( 0.000 1.623 0.000) 1.623 4.012 ( 0.000 -0.774 0.000) 0.774 4.047 ( 0.000 -1.794 0.000) 1.794 4.065 ( 0.000 0.411 0.000) 0.411 4.105 ( 0.000 -2.687 0.000) 2.687 4.138 ( 0.000 -1.960 0.000) 1.960 4.158 ( 0.000 1.958 0.000) 1.958 4.169 ( 0.000 -1.707 0.000) 1.707 4.216 ( 0.000 -0.893 0.000) 0.893 4.235 ( 0.000 -2.846 0.000) 2.846 4.264 ( 0.000 -6.095 0.000) 6.095 4.303 ( 0.000 1.901 0.000) 1.901 4.311 ( 0.000 2.323 0.000) 2.323 4.372 ( 0.000 -0.763 0.000) 0.763 4.447 ( 0.000 2.036 0.000) 2.036 4.471 ( 0.000 -3.563 0.000) 3.563 4.499 ( 0.000 -0.458 0.000) 0.458 4.503 ( 0.000 -0.558 0.000) 0.558 4.547 ( 0.000 -1.660 0.000) 1.660 4.581 ( 0.000 0.634 0.000) 0.634 4.611 ( 0.000 2.006 0.000) 2.006 4.647 ( 0.000 -2.077 0.000) 2.077 4.698 ( 0.000 -0.982 0.000) 0.982 4.698 ( 0.000 1.910 0.000) 1.910 4.729 ( 0.000 -0.171 0.000) 0.171 4.734 ( 0.000 -0.086 0.000) 0.086 4.739 ( 0.000 -0.475 0.000) 0.475 4.777 ( 0.000 0.503 0.000) 0.503 4.810 ( 0.000 -1.078 0.000) 1.078 4.819 ( 0.000 0.197 0.000) 0.197 4.835 ( 0.000 -0.371 0.000) 0.371 5.490 ( 0.000 0.152 0.000) 0.152 5.490 ( 0.000 0.418 0.000) 0.418 5.517 ( 0.000 -0.592 0.000) 0.592 5.524 ( 0.000 -1.217 0.000) 1.217 5.534 ( 0.000 0.136 0.000) 0.136 5.562 ( 0.000 -0.265 0.000) 0.265 5.566 ( 0.000 -0.449 0.000) 0.449 5.573 ( 0.000 -1.420 0.000) 1.420 6.526 ( 0.000 1.070 0.000) 1.070 6.568 ( 0.000 -0.273 0.000) 0.273 6.573 ( 0.000 -1.292 0.000) 1.292 6.599 ( 0.000 -1.791 0.000) 1.791 6.655 ( 0.000 5.414 0.000) 5.414 6.673 ( 0.000 2.868 0.000) 2.868 6.709 ( 0.000 1.446 0.000) 1.446 6.735 ( 0.000 4.382 0.000) 4.382 6.761 ( 0.000 0.557 0.000) 0.557 6.798 ( 0.000 -0.794 0.000) 0.794 6.799 ( 0.000 -0.104 0.000) 0.104 6.855 ( 0.000 0.120 0.000) 0.120 6.855 ( 0.000 0.506 0.000) 0.506 6.862 ( 0.000 -1.571 0.000) 1.571 6.882 ( 0.000 -0.204 0.000) 0.204 6.905 ( 0.000 -1.310 0.000) 1.310 6.962 ( 0.000 -6.581 0.000) 6.581 7.005 ( 0.000 1.866 0.000) 1.866 7.015 ( 0.000 -5.168 0.000) 5.168 7.126 ( 0.000 -2.763 0.000) 2.763 7.202 ( 0.000 4.745 0.000) 4.745 7.205 ( 0.000 3.620 0.000) 3.620 7.342 ( 0.000 -2.586 0.000) 2.586 7.358 ( 0.000 -2.702 0.000) 2.702 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.25 0.25 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 12.793 9.831 0.000) 16.134 0.482 ( 11.722 12.205 0.000) 16.922 0.839 ( 7.279 5.439 0.000) 9.087 0.869 ( 3.914 -6.852 0.000) 7.891 0.887 ( 18.177 17.871 0.000) 25.490 0.960 ( 4.789 0.344 0.000) 4.801 1.001 ( -4.321 -0.318 0.000) 4.332 1.012 ( 1.921 8.030 0.000) 8.256 1.065 ( -1.333 -1.549 0.000) 2.044 1.087 ( -6.147 -2.137 0.000) 6.508 1.091 ( -6.443 -1.228 0.000) 6.559 1.143 ( -2.146 -6.300 0.000) 6.655 1.144 ( 2.609 -3.584 0.000) 4.433 1.235 ( -7.027 5.940 0.000) 9.201 1.250 ( -5.550 -3.178 0.000) 6.395 1.321 ( 1.195 -0.776 0.000) 1.425 1.338 ( 4.682 1.718 0.000) 4.988 1.370 ( -2.779 0.391 0.000) 2.806 1.424 ( -2.770 -0.878 0.000) 2.906 1.442 ( -2.612 -1.724 0.000) 3.129 1.490 ( -1.485 -1.464 0.000) 2.086 1.499 ( 1.528 0.669 0.000) 1.668 1.511 ( 1.174 -4.247 0.000) 4.406 1.526 ( 3.220 3.331 0.000) 4.633 1.549 ( -1.021 0.265 0.000) 1.054 1.592 ( -2.685 1.086 0.000) 2.896 1.601 ( -4.556 0.416 0.000) 4.575 1.616 ( -1.985 -1.436 0.000) 2.450 1.653 ( -2.739 1.219 0.000) 2.998 1.659 ( -0.228 -1.064 0.000) 1.088 1.695 ( -1.166 -1.307 0.000) 1.752 1.702 ( -5.472 2.113 0.000) 5.865 1.713 ( -2.095 -2.876 0.000) 3.558 1.714 ( 2.336 0.704 0.000) 2.440 1.754 ( -3.226 1.550 0.000) 3.579 1.757 ( 1.307 0.078 0.000) 1.310 1.770 ( -0.245 0.144 0.000) 0.284 1.789 ( 0.209 1.962 0.000) 1.974 1.811 ( -3.220 -1.667 0.000) 3.626 1.824 ( -1.197 -0.345 0.000) 1.246 1.865 ( 1.453 -0.023 0.000) 1.453 1.868 ( -0.231 -4.727 0.000) 4.732 1.873 ( -2.542 3.020 0.000) 3.947 1.879 ( 4.356 2.323 0.000) 4.937 1.886 ( -2.279 0.585 0.000) 2.353 1.916 ( -2.328 -0.383 0.000) 2.359 1.917 ( 2.484 -3.141 0.000) 4.005 1.941 ( 1.342 0.936 0.000) 1.636 1.958 ( 4.363 1.634 0.000) 4.659 1.982 ( 3.785 -0.116 0.000) 3.787 2.001 ( 0.490 -0.619 0.000) 0.789 2.039 ( -1.281 -1.586 0.000) 2.039 2.062 ( 1.304 0.467 0.000) 1.385 2.073 ( -3.323 0.969 0.000) 3.461 2.106 ( -3.401 -1.140 0.000) 3.587 2.123 ( -0.197 0.544 0.000) 0.579 2.134 ( 3.675 -5.467 0.000) 6.588 2.141 ( -0.726 -1.381 0.000) 1.560 2.202 ( 0.393 -2.371 0.000) 2.403 2.213 ( 1.448 -4.059 0.000) 4.309 2.253 ( 0.912 -1.635 0.000) 1.872 2.259 ( 0.152 -2.037 0.000) 2.043 2.270 ( 0.207 0.523 0.000) 0.563 2.290 ( -2.262 -0.965 0.000) 2.460 2.298 ( -1.316 1.055 0.000) 1.687 2.323 ( -2.902 -0.900 0.000) 3.038 2.346 ( -1.396 -1.266 0.000) 1.884 2.371 ( -0.438 -2.847 0.000) 2.880 2.402 ( 1.938 0.584 0.000) 2.024 2.429 ( 1.245 2.416 0.000) 2.718 2.438 ( 2.196 -0.421 0.000) 2.236 2.449 ( 1.489 0.836 0.000) 1.708 2.460 ( 1.043 -0.723 0.000) 1.269 2.470 ( -0.737 0.061 0.000) 0.740 2.486 ( 1.529 0.079 0.000) 1.531 2.524 ( -1.345 0.419 0.000) 1.409 2.534 ( -0.533 -1.461 0.000) 1.555 2.574 ( 1.971 -0.819 0.000) 2.134 2.582 ( -4.049 -0.184 0.000) 4.053 2.607 ( -1.162 -1.984 0.000) 2.299 2.614 ( -0.387 -1.852 0.000) 1.892 2.622 ( 1.340 -0.808 0.000) 1.564 2.634 ( -0.458 -0.460 0.000) 0.649 2.640 ( -0.097 -2.271 0.000) 2.273 2.674 ( -0.627 -1.903 0.000) 2.004 2.674 ( 1.660 -0.791 0.000) 1.839 2.691 ( -0.133 -1.388 0.000) 1.394 2.702 ( -3.703 -1.565 0.000) 4.020 2.728 ( 1.345 0.388 0.000) 1.400 2.747 ( 0.399 -1.850 0.000) 1.893 2.775 ( 1.496 2.191 0.000) 2.653 2.784 ( 2.849 -0.710 0.000) 2.936 2.787 ( 1.181 0.405 0.000) 1.249 2.812 ( 2.595 0.265 0.000) 2.609 2.812 ( 1.246 1.217 0.000) 1.742 2.836 ( -3.641 -1.017 0.000) 3.780 2.860 ( 1.703 0.973 0.000) 1.961 2.862 ( -3.719 -0.230 0.000) 3.726 2.877 ( -0.666 1.245 0.000) 1.412 2.890 ( -1.059 1.397 0.000) 1.754 2.896 ( 2.894 -3.810 0.000) 4.785 2.900 ( 1.759 -1.208 0.000) 2.134 2.942 ( -1.074 0.350 0.000) 1.130 2.950 ( 1.399 -1.034 0.000) 1.739 2.973 ( 1.226 0.035 0.000) 1.226 2.974 ( -0.042 0.658 0.000) 0.660 2.993 ( -1.457 1.279 0.000) 1.938 3.008 ( -1.166 -0.941 0.000) 1.499 3.021 ( 0.425 -1.370 0.000) 1.435 3.057 ( 2.133 -0.884 0.000) 2.309 3.083 ( -1.094 1.267 0.000) 1.674 3.088 ( 3.079 2.042 0.000) 3.695 3.096 ( -1.688 -2.160 0.000) 2.741 3.097 ( -1.130 -1.249 0.000) 1.684 3.116 ( -3.555 -0.488 0.000) 3.589 3.127 ( -2.822 0.833 0.000) 2.943 3.132 ( -2.539 0.827 0.000) 2.670 3.145 ( -0.960 1.343 0.000) 1.651 3.156 ( -2.410 0.157 0.000) 2.415 3.189 ( -1.427 -0.173 0.000) 1.437 3.204 ( -3.112 -2.556 0.000) 4.027 3.228 ( -2.574 -1.799 0.000) 3.140 3.235 ( 1.950 -2.979 0.000) 3.560 3.244 ( -1.204 -3.256 0.000) 3.472 3.255 ( -0.698 -0.133 0.000) 0.710 3.273 ( -0.495 -2.796 0.000) 2.839 3.286 ( -1.323 0.694 0.000) 1.494 3.293 ( -2.231 -0.221 0.000) 2.241 3.298 ( 1.521 1.352 0.000) 2.035 3.342 ( -0.036 -1.412 0.000) 1.413 3.343 ( 0.140 0.206 0.000) 0.249 3.349 ( -0.508 2.512 0.000) 2.563 3.363 ( 2.971 -1.028 0.000) 3.144 3.398 ( -3.422 0.607 0.000) 3.476 3.405 ( 1.914 -0.895 0.000) 2.113 3.420 ( 1.556 1.758 0.000) 2.348 3.425 ( -3.213 0.040 0.000) 3.213 3.441 ( 2.361 -3.263 0.000) 4.027 3.449 ( -0.110 1.248 0.000) 1.252 3.471 ( 3.168 2.372 0.000) 3.957 3.484 ( 1.244 1.488 0.000) 1.939 3.489 ( -0.469 -4.915 0.000) 4.938 3.514 ( 1.574 1.926 0.000) 2.488 3.519 ( 1.472 1.422 0.000) 2.046 3.547 ( 1.671 0.772 0.000) 1.841 3.558 ( 2.855 0.055 0.000) 2.855 3.564 ( -1.578 4.335 0.000) 4.613 3.577 ( -0.538 0.276 0.000) 0.604 3.603 ( -1.203 0.821 0.000) 1.456 3.624 ( 2.836 -1.441 0.000) 3.181 3.625 ( -1.302 1.686 0.000) 2.130 3.643 ( 2.547 -0.809 0.000) 2.672 3.673 ( -0.499 5.961 0.000) 5.982 3.675 ( -0.680 -0.394 0.000) 0.786 3.677 ( -0.972 2.403 0.000) 2.592 3.744 ( -0.367 -0.999 0.000) 1.064 3.776 ( -1.106 5.097 0.000) 5.216 3.777 ( -0.337 0.835 0.000) 0.901 3.781 ( 0.011 -0.932 0.000) 0.932 3.788 ( 1.653 2.942 0.000) 3.375 3.822 ( -1.799 1.721 0.000) 2.490 3.831 ( 1.565 1.573 0.000) 2.219 3.831 ( 1.352 0.023 0.000) 1.352 3.860 ( 0.525 0.804 0.000) 0.961 3.861 ( -1.107 1.734 0.000) 2.057 3.867 ( 0.008 2.427 0.000) 2.427 3.890 ( 0.293 4.083 0.000) 4.093 3.897 ( -0.994 1.971 0.000) 2.207 3.899 ( -0.607 2.833 0.000) 2.897 3.929 ( -2.144 1.722 0.000) 2.749 3.944 ( 1.247 0.245 0.000) 1.271 3.954 ( 0.358 -0.034 0.000) 0.360 3.958 ( 2.820 1.346 0.000) 3.125 3.984 ( 0.860 0.840 0.000) 1.202 3.998 ( 1.446 3.075 0.000) 3.398 4.010 ( 1.808 -1.289 0.000) 2.220 4.012 ( 0.119 2.415 0.000) 2.418 4.025 ( 3.510 1.011 0.000) 3.652 4.041 ( -1.380 -0.204 0.000) 1.395 4.041 ( 1.447 1.239 0.000) 1.904 4.086 ( 1.794 1.362 0.000) 2.252 4.092 ( -0.333 -2.233 0.000) 2.258 4.119 ( -3.234 1.191 0.000) 3.447 4.140 ( -2.951 1.813 0.000) 3.463 4.166 ( 0.091 -1.358 0.000) 1.361 4.187 ( -3.385 2.440 0.000) 4.173 4.201 ( -2.018 -0.577 0.000) 2.099 4.245 ( 2.884 -1.954 0.000) 3.484 4.258 ( -0.071 -3.716 0.000) 3.717 4.315 ( 0.967 -1.709 0.000) 1.964 4.348 ( 2.320 -0.463 0.000) 2.365 4.381 ( 0.099 -0.861 0.000) 0.866 4.495 ( 2.873 1.873 0.000) 3.430 4.507 ( 2.245 0.679 0.000) 2.345 4.544 ( 0.657 -1.445 0.000) 1.587 4.580 ( -0.212 0.289 0.000) 0.359 4.606 ( -0.151 1.213 0.000) 1.222 4.621 ( 0.266 -3.061 0.000) 3.073 4.625 ( -2.223 -0.952 0.000) 2.418 4.677 ( -4.189 -0.365 0.000) 4.205 4.691 ( -0.695 -0.322 0.000) 0.766 4.693 ( 0.220 1.382 0.000) 1.400 4.709 ( -1.855 -0.318 0.000) 1.882 4.730 ( -2.573 0.463 0.000) 2.614 4.826 ( 0.703 0.376 0.000) 0.797 4.833 ( 1.944 -0.193 0.000) 1.954 4.860 ( 2.018 -0.969 0.000) 2.239 4.912 ( 3.281 -5.877 0.000) 6.731 5.491 ( 0.071 0.178 0.000) 0.192 5.499 ( 0.608 0.059 0.000) 0.610 5.509 ( -0.558 -0.111 0.000) 0.569 5.523 ( -0.152 -0.939 0.000) 0.951 5.537 ( 0.372 -0.053 0.000) 0.376 5.562 ( -0.279 -0.647 0.000) 0.705 5.570 ( 0.195 -0.660 0.000) 0.688 5.574 ( 0.054 -1.308 0.000) 1.309 6.553 ( 2.490 1.382 0.000) 2.848 6.578 ( 0.801 0.037 0.000) 0.802 6.588 ( 1.311 0.760 0.000) 1.515 6.655 ( -0.058 -0.085 0.000) 0.103 6.662 ( 1.029 3.759 0.000) 3.898 6.698 ( 1.463 1.639 0.000) 2.197 6.709 ( 0.338 1.874 0.000) 1.904 6.756 ( -0.563 1.098 0.000) 1.234 6.761 ( 3.590 -2.130 0.000) 4.174 6.799 ( 0.169 -0.448 0.000) 0.479 6.819 ( 1.670 -0.381 0.000) 1.713 6.849 ( -0.505 -0.224 0.000) 0.552 6.856 ( 0.172 -0.344 0.000) 0.385 6.868 ( 0.409 -2.121 0.000) 2.160 6.885 ( -0.207 -2.353 0.000) 2.362 6.921 ( 1.746 -0.460 0.000) 1.806 6.945 ( -1.773 -5.735 0.000) 6.003 6.993 ( -1.129 1.254 0.000) 1.687 7.039 ( 2.525 -4.751 0.000) 5.380 7.118 ( -0.754 -2.905 0.000) 3.001 7.184 ( -1.480 4.244 0.000) 4.495 7.192 ( -0.993 2.985 0.000) 3.146 7.249 ( -5.266 2.424 0.000) 5.797 7.310 ( -4.344 -1.971 0.000) 4.770 ======================= Grid point 7 (6/18) ======================= q-point: (-0.50 0.25 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -1.191 5.051 0.000) 5.189 0.724 ( 1.191 5.051 0.000) 5.189 0.770 ( -0.689 6.285 0.000) 6.323 0.770 ( 0.689 6.285 0.000) 6.323 0.964 ( -4.305 3.991 0.000) 5.871 0.964 ( 4.305 3.991 0.000) 5.871 1.052 ( -1.502 -0.118 0.000) 1.507 1.052 ( 1.502 -0.118 0.000) 1.507 1.076 ( -2.919 -5.842 0.000) 6.530 1.076 ( 2.919 -5.842 0.000) 6.530 1.121 ( -0.217 -0.757 0.000) 0.788 1.121 ( 0.217 -0.757 0.000) 0.788 1.195 ( -2.930 3.641 0.000) 4.674 1.195 ( 2.930 3.641 0.000) 4.674 1.243 ( -11.269 -0.395 0.000) 11.276 1.243 ( 11.269 -0.395 0.000) 11.276 1.368 ( -5.336 -0.015 0.000) 5.336 1.368 ( 5.336 -0.015 0.000) 5.336 1.408 ( -3.556 -1.191 0.000) 3.750 1.408 ( 3.556 -1.191 0.000) 3.750 1.491 ( -2.482 -0.586 0.000) 2.551 1.491 ( 2.482 -0.586 0.000) 2.551 1.526 ( -1.222 -0.993 0.000) 1.575 1.526 ( 1.222 -0.993 0.000) 1.575 1.571 ( -3.045 -0.004 0.000) 3.045 1.571 ( 3.045 -0.004 0.000) 3.045 1.579 ( -0.665 4.269 0.000) 4.321 1.579 ( 0.665 4.269 0.000) 4.321 1.597 ( -2.495 2.146 0.000) 3.291 1.597 ( 2.495 2.146 0.000) 3.291 1.636 ( -2.864 -3.162 0.000) 4.266 1.636 ( 2.864 -3.162 0.000) 4.266 1.694 ( -1.972 1.659 0.000) 2.577 1.694 ( 1.972 1.659 0.000) 2.577 1.757 ( -0.791 -2.478 0.000) 2.602 1.757 ( 0.791 -2.478 0.000) 2.602 1.779 ( -2.395 2.339 0.000) 3.348 1.779 ( 2.395 2.339 0.000) 3.348 1.821 ( -2.443 -1.684 0.000) 2.967 1.821 ( 2.443 -1.684 0.000) 2.967 1.838 ( -3.543 -0.165 0.000) 3.547 1.838 ( 3.543 -0.165 0.000) 3.547 1.847 ( -0.001 -0.012 0.000) 0.012 1.847 ( 0.001 -0.012 0.000) 0.012 1.899 ( -0.606 0.149 0.000) 0.625 1.899 ( 0.606 0.149 0.000) 0.625 1.982 ( -2.746 -2.097 0.000) 3.455 1.982 ( 2.746 -2.097 0.000) 3.455 2.007 ( -1.619 -2.485 0.000) 2.966 2.007 ( 1.619 -2.485 0.000) 2.966 2.015 ( -3.639 1.575 0.000) 3.965 2.015 ( 3.639 1.575 0.000) 3.965 2.058 ( -1.854 2.866 0.000) 3.414 2.058 ( 1.854 2.866 0.000) 3.414 2.103 ( -0.381 0.872 0.000) 0.951 2.103 ( 0.381 0.872 0.000) 0.951 2.178 ( -2.632 -2.252 0.000) 3.464 2.178 ( 2.632 -2.252 0.000) 3.464 2.191 ( -0.500 -2.755 0.000) 2.800 2.191 ( 0.500 -2.755 0.000) 2.800 2.259 ( -0.570 0.402 0.000) 0.698 2.259 ( 0.570 0.402 0.000) 0.698 2.279 ( -1.542 -2.081 0.000) 2.590 2.279 ( 1.542 -2.081 0.000) 2.590 2.293 ( -1.659 -2.996 0.000) 3.425 2.293 ( 1.659 -2.996 0.000) 3.425 2.356 ( -1.449 -4.080 0.000) 4.330 2.356 ( 1.449 -4.080 0.000) 4.330 2.424 ( -1.011 -0.397 0.000) 1.086 2.424 ( 1.011 -0.397 0.000) 1.086 2.460 ( -0.961 2.133 0.000) 2.339 2.460 ( 0.961 2.133 0.000) 2.339 2.482 ( -2.503 -1.646 0.000) 2.996 2.482 ( 2.503 -1.646 0.000) 2.996 2.508 ( -0.446 1.472 0.000) 1.538 2.508 ( 0.446 1.472 0.000) 1.538 2.533 ( -2.405 0.265 0.000) 2.420 2.533 ( 2.405 0.265 0.000) 2.420 2.554 ( -3.986 -0.939 0.000) 4.095 2.554 ( 3.986 -0.939 0.000) 4.095 2.616 ( -1.322 0.486 0.000) 1.409 2.616 ( 1.322 0.486 0.000) 1.409 2.655 ( -0.557 -0.032 0.000) 0.558 2.655 ( 0.557 -0.032 0.000) 0.558 2.670 ( -0.712 -0.892 0.000) 1.141 2.670 ( 0.712 -0.892 0.000) 1.141 2.703 ( -0.026 -1.421 0.000) 1.422 2.703 ( 0.026 -1.421 0.000) 1.422 2.741 ( -0.981 0.019 0.000) 0.981 2.741 ( 0.981 0.019 0.000) 0.981 2.767 ( -2.279 -4.152 0.000) 4.736 2.767 ( 2.279 -4.152 0.000) 4.736 2.813 ( -1.624 0.701 0.000) 1.769 2.813 ( 1.624 0.701 0.000) 1.769 2.840 ( -0.737 0.065 0.000) 0.740 2.840 ( 0.737 0.065 0.000) 0.740 2.862 ( -1.206 -0.146 0.000) 1.214 2.862 ( 1.206 -0.146 0.000) 1.214 2.891 ( -1.967 -0.229 0.000) 1.980 2.891 ( 1.967 -0.229 0.000) 1.980 2.924 ( -3.565 1.143 0.000) 3.743 2.924 ( 3.565 1.143 0.000) 3.743 2.956 ( -0.881 1.765 0.000) 1.972 2.956 ( 0.881 1.765 0.000) 1.972 2.985 ( -0.566 -0.232 0.000) 0.611 2.985 ( 0.566 -0.232 0.000) 0.611 3.007 ( -3.359 -0.251 0.000) 3.368 3.007 ( 3.359 -0.251 0.000) 3.368 3.010 ( -2.325 0.893 0.000) 2.491 3.010 ( 2.325 0.893 0.000) 2.491 3.050 ( -2.489 -3.460 0.000) 4.262 3.050 ( 2.489 -3.460 0.000) 4.262 3.095 ( -0.669 0.587 0.000) 0.890 3.095 ( 0.669 0.587 0.000) 0.890 3.107 ( -3.049 -1.336 0.000) 3.329 3.107 ( 3.049 -1.336 0.000) 3.329 3.116 ( -1.094 -1.414 0.000) 1.787 3.116 ( 1.094 -1.414 0.000) 1.787 3.157 ( -0.295 1.963 0.000) 1.985 3.157 ( 0.295 1.963 0.000) 1.985 3.192 ( -2.474 -1.888 0.000) 3.112 3.192 ( 2.474 -1.888 0.000) 3.112 3.216 ( -2.196 0.826 0.000) 2.346 3.216 ( 2.196 0.826 0.000) 2.346 3.256 ( -0.684 -1.209 0.000) 1.389 3.256 ( 0.684 -1.209 0.000) 1.389 3.278 ( -0.022 -3.935 0.000) 3.935 3.278 ( 0.022 -3.935 0.000) 3.935 3.315 ( -1.329 1.135 0.000) 1.748 3.315 ( 1.329 1.135 0.000) 1.748 3.362 ( -1.352 -1.169 0.000) 1.788 3.362 ( 1.352 -1.169 0.000) 1.788 3.376 ( -1.582 0.035 0.000) 1.583 3.376 ( 1.582 0.035 0.000) 1.583 3.401 ( -0.293 -0.997 0.000) 1.039 3.401 ( 0.293 -0.997 0.000) 1.039 3.444 ( -2.514 -0.884 0.000) 2.665 3.444 ( 2.514 -0.884 0.000) 2.665 3.482 ( -0.963 3.174 0.000) 3.317 3.482 ( 0.963 3.174 0.000) 3.317 3.506 ( -3.186 0.691 0.000) 3.260 3.506 ( 3.186 0.691 0.000) 3.260 3.538 ( -0.039 0.289 0.000) 0.291 3.538 ( 0.039 0.289 0.000) 0.291 3.567 ( -4.561 1.097 0.000) 4.691 3.567 ( 4.561 1.097 0.000) 4.691 3.587 ( -1.046 1.775 0.000) 2.060 3.587 ( 1.046 1.775 0.000) 2.060 3.603 ( -4.168 1.037 0.000) 4.295 3.603 ( 4.168 1.037 0.000) 4.295 3.626 ( -3.155 1.196 0.000) 3.374 3.626 ( 3.155 1.196 0.000) 3.374 3.671 ( -2.466 -0.177 0.000) 2.472 3.671 ( 2.466 -0.177 0.000) 2.472 3.711 ( -1.023 -0.789 0.000) 1.292 3.711 ( 1.023 -0.789 0.000) 1.292 3.760 ( -0.905 0.730 0.000) 1.163 3.760 ( 0.905 0.730 0.000) 1.163 3.796 ( -1.720 3.071 0.000) 3.520 3.796 ( 1.720 3.071 0.000) 3.520 3.821 ( -1.367 4.189 0.000) 4.407 3.821 ( 1.367 4.189 0.000) 4.407 3.843 ( -0.335 1.173 0.000) 1.220 3.843 ( 0.335 1.173 0.000) 1.220 3.874 ( -1.048 0.130 0.000) 1.057 3.874 ( 1.048 0.130 0.000) 1.057 3.898 ( -0.585 2.496 0.000) 2.564 3.898 ( 0.585 2.496 0.000) 2.564 3.908 ( -0.797 1.455 0.000) 1.659 3.908 ( 0.797 1.455 0.000) 1.659 3.946 ( -2.413 3.512 0.000) 4.261 3.946 ( 2.413 3.512 0.000) 4.261 3.988 ( -1.634 -0.280 0.000) 1.657 3.988 ( 1.634 -0.280 0.000) 1.657 4.017 ( -0.282 1.517 0.000) 1.543 4.017 ( 0.282 1.517 0.000) 1.543 4.043 ( -2.744 1.048 0.000) 2.937 4.043 ( 2.744 1.048 0.000) 2.937 4.060 ( -0.387 1.875 0.000) 1.914 4.060 ( 0.387 1.875 0.000) 1.914 4.092 ( -2.569 -0.261 0.000) 2.582 4.092 ( 2.569 -0.261 0.000) 2.582 4.098 ( -0.063 -0.511 0.000) 0.515 4.098 ( 0.063 -0.511 0.000) 0.515 4.158 ( -0.517 -0.929 0.000) 1.064 4.158 ( 0.517 -0.929 0.000) 1.064 4.213 ( -3.017 -2.339 0.000) 3.817 4.213 ( 3.017 -2.339 0.000) 3.817 4.341 ( -3.746 -1.233 0.000) 3.944 4.341 ( 3.746 -1.233 0.000) 3.944 4.353 ( -2.131 -1.211 0.000) 2.451 4.353 ( 2.131 -1.211 0.000) 2.451 4.559 ( -2.644 0.326 0.000) 2.664 4.559 ( 2.644 0.326 0.000) 2.664 4.571 ( -4.465 0.915 0.000) 4.558 4.571 ( 4.465 0.915 0.000) 4.558 4.577 ( -1.919 -0.500 0.000) 1.983 4.577 ( 1.919 -0.500 0.000) 1.983 4.619 ( -0.121 -1.184 0.000) 1.190 4.619 ( 0.121 -1.184 0.000) 1.190 4.682 ( -0.784 0.326 0.000) 0.849 4.682 ( 0.784 0.326 0.000) 0.849 4.697 ( -0.385 0.275 0.000) 0.473 4.697 ( 0.385 0.275 0.000) 0.473 4.842 ( -0.608 0.322 0.000) 0.688 4.842 ( 0.608 0.322 0.000) 0.688 4.905 ( -2.215 -2.369 0.000) 3.243 4.905 ( 2.215 -2.369 0.000) 3.243 5.495 ( -0.368 0.146 0.000) 0.396 5.495 ( 0.368 0.146 0.000) 0.396 5.516 ( -0.591 -0.453 0.000) 0.744 5.516 ( 0.591 -0.453 0.000) 0.744 5.549 ( -0.764 -0.297 0.000) 0.819 5.549 ( 0.764 -0.297 0.000) 0.819 5.574 ( -0.098 -1.009 0.000) 1.014 5.574 ( 0.098 -1.009 0.000) 1.014 6.593 ( -0.366 1.671 0.000) 1.711 6.593 ( 0.366 1.671 0.000) 1.711 6.614 ( -2.955 1.781 0.000) 3.450 6.614 ( 2.955 1.781 0.000) 3.450 6.693 ( -1.370 1.691 0.000) 2.176 6.693 ( 1.370 1.691 0.000) 2.176 6.736 ( -1.473 2.323 0.000) 2.751 6.736 ( 1.473 2.323 0.000) 2.751 6.803 ( -0.170 -1.535 0.000) 1.545 6.803 ( 0.170 -1.535 0.000) 1.545 6.839 ( -0.425 -0.483 0.000) 0.643 6.839 ( 0.425 -0.483 0.000) 0.643 6.869 ( -0.538 -2.710 0.000) 2.763 6.869 ( 0.538 -2.710 0.000) 2.763 6.900 ( -2.183 -4.031 0.000) 4.584 6.900 ( 2.183 -4.031 0.000) 4.584 6.961 ( -2.038 0.095 0.000) 2.040 6.961 ( 2.038 0.095 0.000) 2.040 7.094 ( -2.084 -4.036 0.000) 4.542 7.094 ( 2.084 -4.036 0.000) 4.542 7.168 ( -0.575 3.651 0.000) 3.696 7.168 ( 0.575 3.651 0.000) 3.696 7.225 ( -2.807 0.387 0.000) 2.834 7.225 ( 2.807 0.387 0.000) 2.834 ======================= Grid point 10 (7/18) ======================= q-point: ( 0.00 -0.50 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 -13.742 0.000) 13.742 0.594 ( 0.000 13.742 0.000) 13.742 0.674 ( 0.000 -13.916 0.000) 13.916 0.674 ( 0.000 13.916 0.000) 13.916 0.886 ( 0.000 -7.793 0.000) 7.793 0.886 ( 0.000 7.793 0.000) 7.793 1.016 ( 0.000 -2.595 0.000) 2.595 1.016 ( 0.000 2.595 0.000) 2.595 1.130 ( 0.000 -2.939 0.000) 2.939 1.130 ( 0.000 2.939 0.000) 2.939 1.182 ( 0.000 -19.438 0.000) 19.438 1.182 ( 0.000 19.438 0.000) 19.438 1.240 ( 0.000 -7.881 0.000) 7.881 1.240 ( 0.000 7.881 0.000) 7.881 1.324 ( 0.000 -1.141 0.000) 1.141 1.324 ( 0.000 1.141 0.000) 1.141 1.345 ( 0.000 -1.595 0.000) 1.595 1.345 ( 0.000 1.595 0.000) 1.595 1.422 ( 0.000 -1.656 0.000) 1.656 1.422 ( 0.000 1.656 0.000) 1.656 1.469 ( 0.000 -4.003 0.000) 4.003 1.469 ( 0.000 4.003 0.000) 4.003 1.559 ( 0.000 -0.943 0.000) 0.943 1.559 ( 0.000 0.943 0.000) 0.943 1.563 ( 0.000 -0.480 0.000) 0.480 1.563 ( 0.000 0.480 0.000) 0.480 1.633 ( 0.000 -4.291 0.000) 4.291 1.633 ( 0.000 4.291 0.000) 4.291 1.658 ( 0.000 -0.378 0.000) 0.378 1.658 ( 0.000 0.378 0.000) 0.378 1.702 ( 0.000 -4.644 0.000) 4.644 1.702 ( 0.000 4.644 0.000) 4.644 1.709 ( 0.000 -4.219 0.000) 4.219 1.709 ( 0.000 4.219 0.000) 4.219 1.773 ( 0.000 -1.101 0.000) 1.101 1.773 ( 0.000 1.101 0.000) 1.101 1.792 ( 0.000 -0.450 0.000) 0.450 1.792 ( 0.000 0.450 0.000) 0.450 1.820 ( 0.000 -0.282 0.000) 0.282 1.820 ( 0.000 0.282 0.000) 0.282 1.852 ( 0.000 -4.161 0.000) 4.161 1.852 ( 0.000 4.161 0.000) 4.161 1.888 ( 0.000 -0.178 0.000) 0.178 1.888 ( 0.000 0.178 0.000) 0.178 1.911 ( 0.000 -2.865 0.000) 2.865 1.911 ( 0.000 2.865 0.000) 2.865 1.914 ( 0.000 -1.035 0.000) 1.035 1.914 ( 0.000 1.035 0.000) 1.035 1.927 ( 0.000 -0.137 0.000) 0.137 1.927 ( 0.000 0.137 0.000) 0.137 2.009 ( 0.000 -0.895 0.000) 0.895 2.009 ( 0.000 0.895 0.000) 0.895 2.052 ( 0.000 -0.167 0.000) 0.167 2.052 ( 0.000 0.167 0.000) 0.167 2.061 ( 0.000 -1.244 0.000) 1.244 2.061 ( 0.000 1.244 0.000) 1.244 2.125 ( 0.000 -0.630 0.000) 0.630 2.125 ( 0.000 0.630 0.000) 0.630 2.221 ( 0.000 -1.191 0.000) 1.191 2.221 ( 0.000 1.191 0.000) 1.191 2.261 ( 0.000 -2.587 0.000) 2.587 2.261 ( 0.000 2.587 0.000) 2.587 2.272 ( 0.000 -4.088 0.000) 4.088 2.272 ( 0.000 4.088 0.000) 4.088 2.346 ( 0.000 -1.022 0.000) 1.022 2.346 ( 0.000 1.022 0.000) 1.022 2.367 ( 0.000 -1.426 0.000) 1.426 2.367 ( 0.000 1.426 0.000) 1.426 2.390 ( 0.000 -0.326 0.000) 0.326 2.390 ( 0.000 0.326 0.000) 0.326 2.441 ( 0.000 -0.508 0.000) 0.508 2.441 ( 0.000 0.508 0.000) 0.508 2.447 ( 0.000 -3.098 0.000) 3.098 2.447 ( 0.000 3.098 0.000) 3.098 2.494 ( 0.000 -1.038 0.000) 1.038 2.494 ( 0.000 1.038 0.000) 1.038 2.547 ( 0.000 -0.501 0.000) 0.501 2.547 ( 0.000 0.501 0.000) 0.501 2.577 ( 0.000 -0.318 0.000) 0.318 2.577 ( 0.000 0.318 0.000) 0.318 2.585 ( 0.000 -0.936 0.000) 0.936 2.585 ( 0.000 0.936 0.000) 0.936 2.642 ( 0.000 -0.594 0.000) 0.594 2.642 ( 0.000 0.594 0.000) 0.594 2.663 ( 0.000 -4.157 0.000) 4.157 2.663 ( 0.000 4.157 0.000) 4.157 2.692 ( 0.000 -4.891 0.000) 4.891 2.692 ( 0.000 4.891 0.000) 4.891 2.712 ( 0.000 -0.244 0.000) 0.244 2.712 ( 0.000 0.244 0.000) 0.244 2.734 ( 0.000 -2.462 0.000) 2.462 2.734 ( 0.000 2.462 0.000) 2.462 2.789 ( 0.000 -1.981 0.000) 1.981 2.789 ( 0.000 1.981 0.000) 1.981 2.795 ( 0.000 -0.722 0.000) 0.722 2.795 ( 0.000 0.722 0.000) 0.722 2.879 ( 0.000 -2.118 0.000) 2.118 2.879 ( 0.000 2.118 0.000) 2.118 2.915 ( 0.000 -1.354 0.000) 1.354 2.915 ( 0.000 1.354 0.000) 1.354 2.932 ( 0.000 -1.617 0.000) 1.617 2.932 ( 0.000 1.617 0.000) 1.617 2.950 ( 0.000 -0.287 0.000) 0.287 2.950 ( 0.000 0.287 0.000) 0.287 2.978 ( 0.000 -0.507 0.000) 0.507 2.978 ( 0.000 0.507 0.000) 0.507 3.003 ( 0.000 -3.290 0.000) 3.290 3.003 ( 0.000 3.290 0.000) 3.290 3.035 ( 0.000 -0.237 0.000) 0.237 3.035 ( 0.000 0.237 0.000) 0.237 3.066 ( 0.000 -0.019 0.000) 0.019 3.066 ( 0.000 0.019 0.000) 0.019 3.111 ( 0.000 -0.016 0.000) 0.016 3.111 ( 0.000 0.016 0.000) 0.016 3.153 ( 0.000 -0.349 0.000) 0.349 3.153 ( 0.000 0.349 0.000) 0.349 3.172 ( 0.000 -0.070 0.000) 0.070 3.172 ( 0.000 0.070 0.000) 0.070 3.182 ( 0.000 -0.660 0.000) 0.660 3.182 ( 0.000 0.660 0.000) 0.660 3.183 ( 0.000 -0.092 0.000) 0.092 3.183 ( 0.000 0.092 0.000) 0.092 3.238 ( 0.000 -0.608 0.000) 0.608 3.238 ( 0.000 0.608 0.000) 0.608 3.276 ( 0.000 -0.820 0.000) 0.820 3.276 ( 0.000 0.820 0.000) 0.820 3.286 ( 0.000 -0.134 0.000) 0.134 3.286 ( 0.000 0.134 0.000) 0.134 3.318 ( 0.000 -1.169 0.000) 1.169 3.318 ( 0.000 1.169 0.000) 1.169 3.358 ( 0.000 -2.096 0.000) 2.096 3.358 ( 0.000 2.096 0.000) 2.096 3.359 ( 0.000 -0.094 0.000) 0.094 3.359 ( 0.000 0.094 0.000) 0.094 3.401 ( 0.000 -1.120 0.000) 1.120 3.401 ( 0.000 1.120 0.000) 1.120 3.416 ( 0.000 -0.012 0.000) 0.012 3.416 ( 0.000 0.012 0.000) 0.012 3.486 ( 0.000 -1.255 0.000) 1.255 3.486 ( 0.000 1.255 0.000) 1.255 3.491 ( 0.000 -0.646 0.000) 0.646 3.491 ( 0.000 0.646 0.000) 0.646 3.504 ( 0.000 -0.017 0.000) 0.017 3.504 ( 0.000 0.017 0.000) 0.017 3.555 ( 0.000 -0.018 0.000) 0.018 3.555 ( 0.000 0.018 0.000) 0.018 3.560 ( 0.000 -1.764 0.000) 1.764 3.560 ( 0.000 1.764 0.000) 1.764 3.588 ( 0.000 -0.302 0.000) 0.302 3.588 ( 0.000 0.302 0.000) 0.302 3.660 ( 0.000 -0.861 0.000) 0.861 3.660 ( 0.000 0.861 0.000) 0.861 3.682 ( 0.000 -1.139 0.000) 1.139 3.682 ( 0.000 1.139 0.000) 1.139 3.755 ( 0.000 -1.815 0.000) 1.815 3.755 ( 0.000 1.815 0.000) 1.815 3.767 ( 0.000 -0.642 0.000) 0.642 3.767 ( 0.000 0.642 0.000) 0.642 3.802 ( 0.000 -2.836 0.000) 2.836 3.802 ( 0.000 2.836 0.000) 2.836 3.847 ( 0.000 -2.475 0.000) 2.475 3.847 ( 0.000 2.475 0.000) 2.475 3.869 ( 0.000 -0.234 0.000) 0.234 3.869 ( 0.000 0.234 0.000) 0.234 3.898 ( 0.000 -2.889 0.000) 2.889 3.898 ( 0.000 2.889 0.000) 2.889 3.940 ( 0.000 -0.150 0.000) 0.150 3.940 ( 0.000 0.150 0.000) 0.150 3.953 ( 0.000 -1.490 0.000) 1.490 3.953 ( 0.000 1.490 0.000) 1.490 3.955 ( 0.000 -1.077 0.000) 1.077 3.955 ( 0.000 1.077 0.000) 1.077 3.963 ( 0.000 -1.697 0.000) 1.697 3.963 ( 0.000 1.697 0.000) 1.697 3.991 ( 0.000 -3.234 0.000) 3.234 3.991 ( 0.000 3.234 0.000) 3.234 4.007 ( 0.000 -1.920 0.000) 1.920 4.007 ( 0.000 1.920 0.000) 1.920 4.064 ( 0.000 -0.315 0.000) 0.315 4.064 ( 0.000 0.315 0.000) 0.315 4.070 ( 0.000 -0.481 0.000) 0.481 4.070 ( 0.000 0.481 0.000) 0.481 4.131 ( 0.000 -5.611 0.000) 5.611 4.131 ( 0.000 5.611 0.000) 5.611 4.166 ( 0.000 -3.004 0.000) 3.004 4.166 ( 0.000 3.004 0.000) 3.004 4.196 ( 0.000 -1.498 0.000) 1.498 4.196 ( 0.000 1.498 0.000) 1.498 4.346 ( 0.000 -2.018 0.000) 2.018 4.346 ( 0.000 2.018 0.000) 2.018 4.382 ( 0.000 -4.765 0.000) 4.765 4.382 ( 0.000 4.765 0.000) 4.765 4.484 ( 0.000 -1.437 0.000) 1.437 4.484 ( 0.000 1.437 0.000) 1.437 4.511 ( 0.000 -1.603 0.000) 1.603 4.511 ( 0.000 1.603 0.000) 1.603 4.605 ( 0.000 -1.876 0.000) 1.876 4.605 ( 0.000 1.876 0.000) 1.876 4.658 ( 0.000 -2.580 0.000) 2.580 4.658 ( 0.000 2.580 0.000) 2.580 4.727 ( 0.000 -0.926 0.000) 0.926 4.727 ( 0.000 0.926 0.000) 0.926 4.731 ( 0.000 -0.173 0.000) 0.173 4.731 ( 0.000 0.173 0.000) 0.173 4.790 ( 0.000 -0.842 0.000) 0.842 4.790 ( 0.000 0.842 0.000) 0.842 4.826 ( 0.000 -0.487 0.000) 0.487 4.826 ( 0.000 0.487 0.000) 0.487 5.501 ( 0.000 -0.976 0.000) 0.976 5.501 ( 0.000 0.976 0.000) 0.976 5.502 ( 0.000 -0.776 0.000) 0.776 5.502 ( 0.000 0.776 0.000) 0.776 5.545 ( 0.000 -1.127 0.000) 1.127 5.545 ( 0.000 1.127 0.000) 1.127 5.560 ( 0.000 -0.129 0.000) 0.129 5.560 ( 0.000 0.129 0.000) 0.129 6.553 ( 0.000 -1.287 0.000) 1.287 6.553 ( 0.000 1.287 0.000) 1.287 6.570 ( 0.000 -0.857 0.000) 0.857 6.570 ( 0.000 0.857 0.000) 0.857 6.718 ( 0.000 -1.028 0.000) 1.028 6.718 ( 0.000 1.028 0.000) 1.028 6.769 ( 0.000 -1.902 0.000) 1.902 6.769 ( 0.000 1.902 0.000) 1.902 6.789 ( 0.000 -1.024 0.000) 1.024 6.789 ( 0.000 1.024 0.000) 1.024 6.794 ( 0.000 -3.915 0.000) 3.915 6.794 ( 0.000 3.915 0.000) 3.915 6.868 ( 0.000 -1.723 0.000) 1.723 6.868 ( 0.000 1.723 0.000) 1.723 6.883 ( 0.000 -0.613 0.000) 0.613 6.883 ( 0.000 0.613 0.000) 0.613 6.909 ( 0.000 -5.031 0.000) 5.031 6.909 ( 0.000 5.031 0.000) 5.031 7.062 ( 0.000 -3.471 0.000) 3.471 7.062 ( 0.000 3.471 0.000) 3.471 7.278 ( 0.000 -3.722 0.000) 3.722 7.278 ( 0.000 3.722 0.000) 3.722 7.289 ( 0.000 -4.119 0.000) 4.119 7.289 ( 0.000 4.119 0.000) 4.119 ======================= Grid point 12 (8/18) ======================= q-point: ( 0.25 -0.50 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 7.901 -11.616 0.000) 14.048 0.677 ( 7.901 11.616 0.000) 14.048 0.754 ( 6.683 -14.128 0.000) 15.629 0.754 ( 6.683 14.128 0.000) 15.629 0.952 ( 6.625 -6.325 0.000) 9.160 0.952 ( 6.625 6.325 0.000) 9.160 1.046 ( 1.031 -4.433 0.000) 4.552 1.046 ( 1.031 4.433 0.000) 4.552 1.064 ( -4.131 -1.250 0.000) 4.316 1.064 ( -4.131 1.250 0.000) 4.316 1.149 ( -10.070 -2.697 0.000) 10.425 1.149 ( -10.070 2.697 0.000) 10.425 1.265 ( 0.678 -7.595 0.000) 7.625 1.265 ( 0.678 7.595 0.000) 7.625 1.319 ( 6.902 -15.163 0.000) 16.660 1.319 ( 6.902 15.163 0.000) 16.660 1.321 ( 0.103 -2.233 0.000) 2.235 1.321 ( 0.103 2.233 0.000) 2.235 1.440 ( -2.786 -3.242 0.000) 4.274 1.440 ( -2.786 3.242 0.000) 4.274 1.448 ( -6.691 -2.152 0.000) 7.028 1.448 ( -6.691 2.152 0.000) 7.028 1.518 ( 3.307 -3.926 0.000) 5.133 1.518 ( 3.307 3.926 0.000) 5.133 1.524 ( 1.200 -5.766 0.000) 5.890 1.524 ( 1.200 5.766 0.000) 5.890 1.627 ( -1.863 -0.535 0.000) 1.938 1.627 ( -1.863 0.535 0.000) 1.938 1.630 ( -1.778 -2.479 0.000) 3.051 1.630 ( -1.778 2.479 0.000) 3.051 1.688 ( -3.542 -2.759 0.000) 4.490 1.688 ( -3.542 2.759 0.000) 4.490 1.717 ( -0.955 -2.013 0.000) 2.228 1.717 ( -0.955 2.013 0.000) 2.228 1.757 ( -0.127 -1.462 0.000) 1.468 1.757 ( -0.127 1.462 0.000) 1.468 1.773 ( -1.310 -1.524 0.000) 2.010 1.773 ( -1.310 1.524 0.000) 2.010 1.825 ( 0.781 -1.348 0.000) 1.558 1.825 ( 0.781 1.348 0.000) 1.558 1.829 ( -2.795 -1.721 0.000) 3.283 1.829 ( -2.795 1.721 0.000) 3.283 1.898 ( -0.975 -0.900 0.000) 1.327 1.898 ( -0.975 0.900 0.000) 1.327 1.902 ( 2.217 -1.253 0.000) 2.547 1.902 ( 2.217 1.253 0.000) 2.547 1.956 ( -2.112 -3.181 0.000) 3.818 1.956 ( -2.112 3.181 0.000) 3.818 1.958 ( 3.940 -2.270 0.000) 4.547 1.958 ( 3.940 2.270 0.000) 4.547 2.029 ( 1.181 -2.098 0.000) 2.408 2.029 ( 1.181 2.098 0.000) 2.408 2.049 ( 0.159 -2.804 0.000) 2.808 2.049 ( 0.159 2.804 0.000) 2.808 2.070 ( 1.675 -2.697 0.000) 3.175 2.070 ( 1.675 2.697 0.000) 3.175 2.145 ( 1.975 -2.052 0.000) 2.848 2.145 ( 1.975 2.052 0.000) 2.848 2.190 ( -2.870 -3.223 0.000) 4.316 2.190 ( -2.870 3.223 0.000) 4.316 2.247 ( 0.852 -3.768 0.000) 3.863 2.247 ( 0.852 3.768 0.000) 3.863 2.263 ( 0.037 -1.632 0.000) 1.632 2.263 ( 0.037 1.632 0.000) 1.632 2.321 ( -3.215 -0.990 0.000) 3.364 2.321 ( -3.215 0.990 0.000) 3.364 2.326 ( -2.739 -1.161 0.000) 2.975 2.326 ( -2.739 1.161 0.000) 2.975 2.418 ( 1.687 -1.403 0.000) 2.194 2.418 ( 1.687 1.403 0.000) 2.194 2.447 ( -0.659 -0.894 0.000) 1.111 2.447 ( -0.659 0.894 0.000) 1.111 2.478 ( 2.545 -1.859 0.000) 3.152 2.478 ( 2.545 1.859 0.000) 3.152 2.500 ( 0.862 -2.538 0.000) 2.680 2.500 ( 0.862 2.538 0.000) 2.680 2.537 ( -0.798 -2.034 0.000) 2.185 2.537 ( -0.798 2.034 0.000) 2.185 2.556 ( 1.555 -1.909 0.000) 2.462 2.556 ( 1.555 1.909 0.000) 2.462 2.624 ( -1.393 -0.538 0.000) 1.493 2.624 ( -1.393 0.538 0.000) 1.493 2.635 ( 0.186 -2.834 0.000) 2.840 2.635 ( 0.186 2.834 0.000) 2.840 2.655 ( -0.538 -2.256 0.000) 2.319 2.655 ( -0.538 2.256 0.000) 2.319 2.656 ( -0.865 -1.965 0.000) 2.147 2.656 ( -0.865 1.965 0.000) 2.147 2.740 ( 0.028 -2.169 0.000) 2.169 2.740 ( 0.028 2.169 0.000) 2.169 2.783 ( 5.576 -2.369 0.000) 6.058 2.783 ( 5.576 2.369 0.000) 6.058 2.799 ( -1.767 -1.339 0.000) 2.217 2.799 ( -1.767 1.339 0.000) 2.217 2.822 ( 1.465 -1.045 0.000) 1.800 2.822 ( 1.465 1.045 0.000) 1.800 2.868 ( -0.602 -0.665 0.000) 0.897 2.868 ( -0.602 0.665 0.000) 0.897 2.874 ( -1.418 -1.365 0.000) 1.968 2.874 ( -1.418 1.365 0.000) 1.968 2.921 ( 0.215 -1.556 0.000) 1.571 2.921 ( 0.215 1.556 0.000) 1.571 2.926 ( 0.244 -1.874 0.000) 1.890 2.926 ( 0.244 1.874 0.000) 1.890 2.981 ( -0.861 -1.266 0.000) 1.531 2.981 ( -0.861 1.266 0.000) 1.531 3.023 ( -0.933 -3.281 0.000) 3.411 3.023 ( -0.933 3.281 0.000) 3.411 3.047 ( 3.308 -2.613 0.000) 4.215 3.047 ( 3.308 2.613 0.000) 4.215 3.059 ( -1.029 -3.430 0.000) 3.581 3.059 ( -1.029 3.430 0.000) 3.581 3.079 ( -1.984 -1.618 0.000) 2.560 3.079 ( -1.984 1.618 0.000) 2.560 3.133 ( -0.892 -2.250 0.000) 2.420 3.133 ( -0.892 2.250 0.000) 2.420 3.170 ( -1.672 -2.122 0.000) 2.702 3.170 ( -1.672 2.122 0.000) 2.702 3.174 ( -0.719 -0.560 0.000) 0.912 3.174 ( -0.719 0.560 0.000) 0.912 3.178 ( -3.312 -1.495 0.000) 3.634 3.178 ( -3.312 1.495 0.000) 3.634 3.192 ( -0.934 -1.542 0.000) 1.803 3.192 ( -0.934 1.542 0.000) 1.803 3.264 ( -1.356 -1.856 0.000) 2.299 3.264 ( -1.356 1.856 0.000) 2.299 3.269 ( -1.834 -2.204 0.000) 2.867 3.269 ( -1.834 2.204 0.000) 2.867 3.346 ( -0.800 -2.909 0.000) 3.017 3.346 ( -0.800 2.909 0.000) 3.017 3.351 ( 2.703 -2.367 0.000) 3.593 3.351 ( 2.703 2.367 0.000) 3.593 3.361 ( 0.464 -2.273 0.000) 2.320 3.361 ( 0.464 2.273 0.000) 2.320 3.413 ( -2.461 -1.555 0.000) 2.911 3.413 ( -2.461 1.555 0.000) 2.911 3.419 ( -0.603 -1.521 0.000) 1.636 3.419 ( -0.603 1.521 0.000) 1.636 3.451 ( 1.799 -0.893 0.000) 2.009 3.451 ( 1.799 0.893 0.000) 2.009 3.501 ( 3.054 -0.382 0.000) 3.078 3.501 ( 3.054 0.382 0.000) 3.078 3.548 ( 2.338 -0.842 0.000) 2.485 3.548 ( 2.338 0.842 0.000) 2.485 3.556 ( -0.514 -1.816 0.000) 1.887 3.556 ( -0.514 1.816 0.000) 1.887 3.585 ( 3.046 -2.658 0.000) 4.042 3.585 ( 3.046 2.658 0.000) 4.042 3.618 ( 0.511 -1.446 0.000) 1.533 3.618 ( 0.511 1.446 0.000) 1.533 3.635 ( -1.516 -2.647 0.000) 3.050 3.635 ( -1.516 2.647 0.000) 3.050 3.686 ( -1.060 -2.902 0.000) 3.090 3.686 ( -1.060 2.902 0.000) 3.090 3.726 ( -1.896 -2.417 0.000) 3.071 3.726 ( -1.896 2.417 0.000) 3.071 3.788 ( -0.178 -2.647 0.000) 2.653 3.788 ( -0.178 2.647 0.000) 2.653 3.812 ( 0.068 -2.350 0.000) 2.351 3.812 ( 0.068 2.350 0.000) 2.351 3.836 ( 3.413 -1.449 0.000) 3.707 3.836 ( 3.413 1.449 0.000) 3.707 3.864 ( -0.533 -1.464 0.000) 1.558 3.864 ( -0.533 1.464 0.000) 1.558 3.889 ( -1.291 -2.840 0.000) 3.120 3.889 ( -1.291 2.840 0.000) 3.120 3.941 ( -1.237 -1.005 0.000) 1.593 3.941 ( -1.237 1.005 0.000) 1.593 3.952 ( 0.485 -1.866 0.000) 1.928 3.952 ( 0.485 1.866 0.000) 1.928 3.965 ( -1.354 -3.130 0.000) 3.410 3.965 ( -1.354 3.130 0.000) 3.410 3.981 ( 1.617 -0.255 0.000) 1.637 3.981 ( 1.617 0.255 0.000) 1.637 4.009 ( 0.923 -2.811 0.000) 2.959 4.009 ( 0.923 2.811 0.000) 2.959 4.012 ( 3.536 -0.885 0.000) 3.645 4.012 ( 3.536 0.885 0.000) 3.645 4.068 ( -0.069 -1.686 0.000) 1.687 4.068 ( -0.069 1.686 0.000) 1.687 4.096 ( 1.680 -1.923 0.000) 2.553 4.096 ( 1.680 1.923 0.000) 2.553 4.133 ( -0.928 -4.309 0.000) 4.408 4.133 ( -0.928 4.309 0.000) 4.408 4.166 ( -0.161 -2.334 0.000) 2.340 4.166 ( -0.161 2.334 0.000) 2.340 4.194 ( -2.248 -1.620 0.000) 2.771 4.194 ( -2.248 1.620 0.000) 2.771 4.276 ( -0.872 -2.665 0.000) 2.804 4.276 ( -0.872 2.665 0.000) 2.804 4.357 ( 0.360 -1.311 0.000) 1.360 4.357 ( 0.360 1.311 0.000) 1.360 4.514 ( 1.673 -1.155 0.000) 2.033 4.514 ( 1.673 1.155 0.000) 2.033 4.556 ( 2.172 -3.249 0.000) 3.908 4.556 ( 2.172 3.249 0.000) 3.908 4.595 ( -0.941 -1.130 0.000) 1.470 4.595 ( -0.941 1.130 0.000) 1.470 4.647 ( -1.405 -1.992 0.000) 2.438 4.647 ( -1.405 1.992 0.000) 2.438 4.699 ( -2.191 -0.622 0.000) 2.277 4.699 ( -2.191 0.622 0.000) 2.277 4.722 ( -1.014 -1.261 0.000) 1.618 4.722 ( -1.014 1.261 0.000) 1.618 4.839 ( 1.148 -0.951 0.000) 1.491 4.839 ( 1.148 0.951 0.000) 1.491 4.841 ( 2.997 -1.516 0.000) 3.359 4.841 ( 2.997 1.516 0.000) 3.359 5.501 ( 0.072 -0.963 0.000) 0.966 5.501 ( 0.072 0.963 0.000) 0.966 5.503 ( 0.040 -0.369 0.000) 0.371 5.503 ( 0.040 0.369 0.000) 0.371 5.548 ( 0.239 -1.088 0.000) 1.114 5.548 ( 0.239 1.088 0.000) 1.114 5.558 ( -0.146 -0.344 0.000) 0.374 5.558 ( -0.146 0.344 0.000) 0.374 6.582 ( 2.592 -1.201 0.000) 2.857 6.582 ( 2.592 1.201 0.000) 2.857 6.605 ( 2.616 -2.648 0.000) 3.722 6.605 ( 2.616 2.648 0.000) 3.722 6.727 ( 0.509 -0.318 0.000) 0.600 6.727 ( 0.509 0.318 0.000) 0.600 6.760 ( -0.943 -3.794 0.000) 3.909 6.760 ( -0.943 3.794 0.000) 3.909 6.795 ( 0.621 -2.438 0.000) 2.515 6.795 ( 0.621 2.438 0.000) 2.515 6.798 ( 0.499 -2.509 0.000) 2.558 6.798 ( 0.499 2.509 0.000) 2.558 6.853 ( -1.547 -0.979 0.000) 1.831 6.853 ( -1.547 0.979 0.000) 1.831 6.859 ( -0.843 -1.637 0.000) 1.841 6.859 ( -0.843 1.637 0.000) 1.841 6.952 ( 3.028 -3.499 0.000) 4.627 6.952 ( 3.028 3.499 0.000) 4.627 7.050 ( -1.167 -3.638 0.000) 3.820 7.050 ( -1.167 3.638 0.000) 3.820 7.243 ( -2.636 -1.982 0.000) 3.298 7.243 ( -2.636 1.982 0.000) 3.298 7.258 ( -2.726 -3.268 0.000) 4.256 7.258 ( -2.726 3.268 0.000) 4.256 ======================= Grid point 14 (9/18) ======================= q-point: (-0.50 -0.50 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -3.922 -4.646 0.000) 6.080 0.853 ( 3.922 -4.646 0.000) 6.080 0.853 ( -3.922 4.646 0.000) 6.080 0.853 ( 3.922 4.646 0.000) 6.080 0.949 ( -0.631 -3.134 0.000) 3.197 0.949 ( 0.631 -3.134 0.000) 3.197 0.949 ( -0.631 3.134 0.000) 3.197 0.949 ( 0.631 3.134 0.000) 3.197 1.092 ( -2.118 -6.644 0.000) 6.973 1.092 ( 2.118 -6.644 0.000) 6.973 1.092 ( -2.118 6.644 0.000) 6.973 1.092 ( 2.118 6.644 0.000) 6.973 1.268 ( -3.184 -6.238 0.000) 7.004 1.268 ( 3.184 -6.238 0.000) 7.004 1.268 ( -3.184 6.238 0.000) 7.004 1.268 ( 3.184 6.238 0.000) 7.004 1.366 ( -0.103 -9.678 0.000) 9.678 1.366 ( 0.103 -9.678 0.000) 9.678 1.366 ( -0.103 9.678 0.000) 9.678 1.366 ( 0.103 9.678 0.000) 9.678 1.529 ( -5.383 -3.589 0.000) 6.469 1.529 ( 5.383 -3.589 0.000) 6.469 1.529 ( -5.383 3.589 0.000) 6.469 1.529 ( 5.383 3.589 0.000) 6.469 1.559 ( -1.724 -3.516 0.000) 3.916 1.559 ( 1.724 -3.516 0.000) 3.916 1.559 ( -1.724 3.516 0.000) 3.916 1.559 ( 1.724 3.516 0.000) 3.916 1.636 ( -1.105 -3.068 0.000) 3.261 1.636 ( 1.105 -3.068 0.000) 3.261 1.636 ( -1.105 3.068 0.000) 3.261 1.636 ( 1.105 3.068 0.000) 3.261 1.723 ( -3.976 -1.557 0.000) 4.270 1.723 ( -3.976 1.557 0.000) 4.270 1.723 ( 3.976 -1.557 0.000) 4.270 1.723 ( 3.976 1.557 0.000) 4.270 1.786 ( -2.197 -2.432 0.000) 3.277 1.786 ( 2.197 -2.432 0.000) 3.277 1.786 ( -2.197 2.432 0.000) 3.277 1.786 ( 2.197 2.432 0.000) 3.277 1.838 ( -1.861 -0.412 0.000) 1.907 1.838 ( -1.861 0.412 0.000) 1.907 1.838 ( 1.861 -0.412 0.000) 1.907 1.838 ( 1.861 0.412 0.000) 1.907 1.921 ( -1.108 -2.253 0.000) 2.511 1.921 ( 1.108 -2.253 0.000) 2.511 1.921 ( -1.108 2.253 0.000) 2.511 1.921 ( 1.108 2.253 0.000) 2.511 2.012 ( -0.857 -2.776 0.000) 2.906 2.012 ( 0.857 -2.776 0.000) 2.906 2.012 ( -0.857 2.776 0.000) 2.906 2.012 ( 0.857 2.776 0.000) 2.906 2.087 ( -1.889 -2.340 0.000) 3.007 2.087 ( 1.889 -2.340 0.000) 3.007 2.087 ( -1.889 2.340 0.000) 3.007 2.087 ( 1.889 2.340 0.000) 3.007 2.174 ( -0.103 -0.385 0.000) 0.399 2.174 ( 0.103 -0.385 0.000) 0.399 2.174 ( -0.103 0.385 0.000) 0.399 2.174 ( 0.103 0.385 0.000) 0.399 2.258 ( -0.084 -0.681 0.000) 0.686 2.258 ( 0.084 -0.681 0.000) 0.686 2.258 ( -0.084 0.681 0.000) 0.686 2.258 ( 0.084 0.681 0.000) 0.686 2.291 ( -0.252 -2.080 0.000) 2.095 2.291 ( 0.252 -2.080 0.000) 2.095 2.291 ( -0.252 2.080 0.000) 2.095 2.291 ( 0.252 2.080 0.000) 2.095 2.431 ( -0.192 -1.341 0.000) 1.354 2.431 ( 0.192 -1.341 0.000) 1.354 2.431 ( -0.192 1.341 0.000) 1.354 2.431 ( 0.192 1.341 0.000) 1.354 2.513 ( -0.037 -1.241 0.000) 1.242 2.513 ( 0.037 -1.241 0.000) 1.242 2.513 ( -0.037 1.241 0.000) 1.242 2.513 ( 0.037 1.241 0.000) 1.242 2.541 ( -2.482 -0.384 0.000) 2.512 2.541 ( -2.482 0.384 0.000) 2.512 2.541 ( 2.482 -0.384 0.000) 2.512 2.541 ( 2.482 0.384 0.000) 2.512 2.626 ( -0.387 -1.345 0.000) 1.400 2.626 ( 0.387 -1.345 0.000) 1.400 2.626 ( -0.387 1.345 0.000) 1.400 2.626 ( 0.387 1.345 0.000) 1.400 2.682 ( -3.400 -1.740 0.000) 3.819 2.682 ( 3.400 -1.740 0.000) 3.819 2.682 ( -3.400 1.740 0.000) 3.819 2.682 ( 3.400 1.740 0.000) 3.819 2.709 ( -3.866 -0.728 0.000) 3.934 2.709 ( -3.866 0.728 0.000) 3.934 2.709 ( 3.866 -0.728 0.000) 3.934 2.709 ( 3.866 0.728 0.000) 3.934 2.848 ( -1.088 -1.186 0.000) 1.609 2.848 ( 1.088 -1.186 0.000) 1.609 2.848 ( -1.088 1.186 0.000) 1.609 2.848 ( 1.088 1.186 0.000) 1.609 2.868 ( -0.837 -2.288 0.000) 2.436 2.868 ( 0.837 -2.288 0.000) 2.436 2.868 ( -0.837 2.288 0.000) 2.436 2.868 ( 0.837 2.288 0.000) 2.436 2.956 ( -0.397 -2.172 0.000) 2.208 2.956 ( 0.397 -2.172 0.000) 2.208 2.956 ( -0.397 2.172 0.000) 2.208 2.956 ( 0.397 2.172 0.000) 2.208 2.997 ( -1.996 -1.358 0.000) 2.414 2.997 ( 1.996 -1.358 0.000) 2.414 2.997 ( -1.996 1.358 0.000) 2.414 2.997 ( 1.996 1.358 0.000) 2.414 3.027 ( -0.575 -1.270 0.000) 1.394 3.027 ( 0.575 -1.270 0.000) 1.394 3.027 ( -0.575 1.270 0.000) 1.394 3.027 ( 0.575 1.270 0.000) 1.394 3.092 ( -0.876 -0.532 0.000) 1.025 3.092 ( 0.876 -0.532 0.000) 1.025 3.092 ( -0.876 0.532 0.000) 1.025 3.092 ( 0.876 0.532 0.000) 1.025 3.148 ( -1.108 -3.095 0.000) 3.287 3.148 ( 1.108 -3.095 0.000) 3.287 3.148 ( -1.108 3.095 0.000) 3.287 3.148 ( 1.108 3.095 0.000) 3.287 3.178 ( -1.078 -1.445 0.000) 1.803 3.178 ( 1.078 -1.445 0.000) 1.803 3.178 ( -1.078 1.445 0.000) 1.803 3.178 ( 1.078 1.445 0.000) 1.803 3.244 ( -0.133 -0.461 0.000) 0.480 3.244 ( 0.133 -0.461 0.000) 0.480 3.244 ( -0.133 0.461 0.000) 0.480 3.244 ( 0.133 0.461 0.000) 0.480 3.337 ( -1.017 -0.816 0.000) 1.304 3.337 ( 1.017 -0.816 0.000) 1.304 3.337 ( -1.017 0.816 0.000) 1.304 3.337 ( 1.017 0.816 0.000) 1.304 3.391 ( -0.052 -2.034 0.000) 2.034 3.391 ( 0.052 -2.034 0.000) 2.034 3.391 ( -0.052 2.034 0.000) 2.034 3.391 ( 0.052 2.034 0.000) 2.034 3.450 ( -3.355 -3.947 0.000) 5.180 3.450 ( 3.355 -3.947 0.000) 5.180 3.450 ( -3.355 3.947 0.000) 5.180 3.450 ( 3.355 3.947 0.000) 5.180 3.549 ( -0.251 -0.579 0.000) 0.631 3.549 ( 0.251 -0.579 0.000) 0.631 3.549 ( -0.251 0.579 0.000) 0.631 3.549 ( 0.251 0.579 0.000) 0.631 3.586 ( -2.288 -1.577 0.000) 2.779 3.586 ( 2.288 -1.577 0.000) 2.779 3.586 ( -2.288 1.577 0.000) 2.779 3.586 ( 2.288 1.577 0.000) 2.779 3.636 ( -3.887 -2.243 0.000) 4.488 3.636 ( 3.887 -2.243 0.000) 4.488 3.636 ( -3.887 2.243 0.000) 4.488 3.636 ( 3.887 2.243 0.000) 4.488 3.677 ( -3.040 -2.752 0.000) 4.101 3.677 ( 3.040 -2.752 0.000) 4.101 3.677 ( -3.040 2.752 0.000) 4.101 3.677 ( 3.040 2.752 0.000) 4.101 3.805 ( -0.412 -2.703 0.000) 2.734 3.805 ( 0.412 -2.703 0.000) 2.734 3.805 ( -0.412 2.703 0.000) 2.734 3.805 ( 0.412 2.703 0.000) 2.734 3.854 ( -0.851 -1.514 0.000) 1.737 3.854 ( 0.851 -1.514 0.000) 1.737 3.854 ( -0.851 1.514 0.000) 1.737 3.854 ( 0.851 1.514 0.000) 1.737 3.907 ( -2.260 -2.316 0.000) 3.236 3.907 ( 2.260 -2.316 0.000) 3.236 3.907 ( -2.260 2.316 0.000) 3.236 3.907 ( 2.260 2.316 0.000) 3.236 3.951 ( -0.235 -2.749 0.000) 2.759 3.951 ( 0.235 -2.749 0.000) 2.759 3.951 ( -0.235 2.749 0.000) 2.759 3.951 ( 0.235 2.749 0.000) 2.759 4.028 ( -2.390 -3.280 0.000) 4.058 4.028 ( 2.390 -3.280 0.000) 4.058 4.028 ( -2.390 3.280 0.000) 4.058 4.028 ( 2.390 3.280 0.000) 4.058 4.060 ( -3.707 -1.958 0.000) 4.192 4.060 ( 3.707 -1.958 0.000) 4.192 4.060 ( -3.707 1.958 0.000) 4.192 4.060 ( 3.707 1.958 0.000) 4.192 4.097 ( -1.412 -1.497 0.000) 2.058 4.097 ( 1.412 -1.497 0.000) 2.058 4.097 ( -1.412 1.497 0.000) 2.058 4.097 ( 1.412 1.497 0.000) 2.058 4.165 ( -0.288 -2.058 0.000) 2.078 4.165 ( 0.288 -2.058 0.000) 2.078 4.165 ( -0.288 2.058 0.000) 2.078 4.165 ( 0.288 2.058 0.000) 2.078 4.330 ( -3.096 -0.552 0.000) 3.145 4.330 ( -3.096 0.552 0.000) 3.145 4.330 ( 3.096 -0.552 0.000) 3.145 4.330 ( 3.096 0.552 0.000) 3.145 4.566 ( -2.540 -0.407 0.000) 2.572 4.566 ( -2.540 0.407 0.000) 2.572 4.566 ( 2.540 -0.407 0.000) 2.572 4.566 ( 2.540 0.407 0.000) 2.572 4.593 ( -2.559 -1.280 0.000) 2.861 4.593 ( 2.559 -1.280 0.000) 2.861 4.593 ( -2.559 1.280 0.000) 2.861 4.593 ( 2.559 1.280 0.000) 2.861 4.694 ( -1.313 -0.578 0.000) 1.434 4.694 ( -1.313 0.578 0.000) 1.434 4.694 ( 1.313 -0.578 0.000) 1.434 4.694 ( 1.313 0.578 0.000) 1.434 4.861 ( -0.623 -1.736 0.000) 1.845 4.861 ( 0.623 -1.736 0.000) 1.845 4.861 ( -0.623 1.736 0.000) 1.845 4.861 ( 0.623 1.736 0.000) 1.845 5.503 ( -0.071 -0.711 0.000) 0.715 5.503 ( 0.071 -0.711 0.000) 0.715 5.503 ( -0.071 0.711 0.000) 0.715 5.503 ( 0.071 0.711 0.000) 0.715 5.554 ( -0.307 -0.805 0.000) 0.861 5.554 ( 0.307 -0.805 0.000) 0.861 5.554 ( -0.307 0.805 0.000) 0.861 5.554 ( 0.307 0.805 0.000) 0.861 6.628 ( -1.049 -0.954 0.000) 1.418 6.628 ( 1.049 -0.954 0.000) 1.418 6.628 ( -1.049 0.954 0.000) 1.418 6.628 ( 1.049 0.954 0.000) 1.418 6.737 ( -0.960 -2.842 0.000) 2.999 6.737 ( 0.960 -2.842 0.000) 2.999 6.737 ( -0.960 2.842 0.000) 2.999 6.737 ( 0.960 2.842 0.000) 2.999 6.808 ( -0.017 -2.978 0.000) 2.978 6.808 ( 0.017 -2.978 0.000) 2.978 6.808 ( -0.017 2.978 0.000) 2.978 6.808 ( 0.017 2.978 0.000) 2.978 6.840 ( -0.567 -1.094 0.000) 1.232 6.840 ( 0.567 -1.094 0.000) 1.232 6.840 ( -0.567 1.094 0.000) 1.232 6.840 ( 0.567 1.094 0.000) 1.232 7.013 ( -2.661 -3.876 0.000) 4.702 7.013 ( 2.661 -3.876 0.000) 4.702 7.013 ( -2.661 3.876 0.000) 4.702 7.013 ( 2.661 3.876 0.000) 4.702 7.215 ( -0.582 -1.364 0.000) 1.483 7.215 ( 0.582 -1.364 0.000) 1.483 7.215 ( -0.582 1.364 0.000) 1.483 7.215 ( 0.582 1.364 0.000) 1.483 ======================= Grid point 25 (10/18) ======================= q-point: ( 0.00 0.00 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 0.000 0.000 15.315) 15.315 0.356 ( 0.000 0.000 15.120) 15.120 0.569 ( 0.000 0.000 10.661) 10.661 0.614 ( 0.000 0.000 -9.028) 9.028 0.722 ( 0.000 0.000 3.795) 3.795 0.941 ( 0.000 0.000 3.771) 3.771 1.041 ( 0.000 0.000 6.753) 6.753 1.052 ( 0.000 0.000 -4.374) 4.374 1.070 ( 0.000 0.000 -3.515) 3.515 1.117 ( 0.000 0.000 -3.035) 3.035 1.144 ( 0.000 0.000 -12.948) 12.948 1.207 ( 0.000 0.000 3.533) 3.533 1.240 ( 0.000 0.000 -5.564) 5.564 1.243 ( 0.000 0.000 -3.868) 3.868 1.323 ( 0.000 0.000 4.603) 4.603 1.350 ( 0.000 0.000 1.790) 1.790 1.353 ( 0.000 0.000 2.880) 2.880 1.439 ( 0.000 0.000 -0.810) 0.810 1.440 ( 0.000 0.000 -5.264) 5.264 1.449 ( 0.000 0.000 2.869) 2.869 1.469 ( 0.000 0.000 4.321) 4.321 1.490 ( 0.000 0.000 1.881) 1.881 1.498 ( 0.000 0.000 -4.866) 4.866 1.553 ( 0.000 0.000 1.838) 1.838 1.558 ( 0.000 0.000 -1.570) 1.570 1.565 ( 0.000 0.000 2.048) 2.048 1.598 ( 0.000 0.000 -2.301) 2.301 1.610 ( 0.000 0.000 -1.216) 1.216 1.611 ( 0.000 0.000 1.066) 1.066 1.648 ( 0.000 0.000 0.186) 0.186 1.664 ( 0.000 0.000 -2.552) 2.552 1.682 ( 0.000 0.000 1.039) 1.039 1.689 ( 0.000 0.000 -3.076) 3.076 1.730 ( 0.000 0.000 2.016) 2.016 1.732 ( 0.000 0.000 -2.884) 2.884 1.752 ( 0.000 0.000 2.309) 2.309 1.759 ( 0.000 0.000 -0.029) 0.029 1.760 ( 0.000 0.000 -0.481) 0.481 1.770 ( 0.000 0.000 -2.871) 2.871 1.834 ( 0.000 0.000 -4.005) 4.005 1.837 ( 0.000 0.000 4.380) 4.380 1.866 ( 0.000 0.000 0.490) 0.490 1.879 ( 0.000 0.000 0.602) 0.602 1.896 ( 0.000 0.000 1.542) 1.542 1.929 ( 0.000 0.000 -3.155) 3.155 1.939 ( 0.000 0.000 4.927) 4.927 1.969 ( 0.000 0.000 -3.154) 3.154 2.002 ( 0.000 0.000 3.012) 3.012 2.008 ( 0.000 0.000 2.953) 2.953 2.037 ( 0.000 0.000 -0.434) 0.434 2.052 ( 0.000 0.000 6.042) 6.042 2.052 ( 0.000 0.000 -5.036) 5.036 2.083 ( 0.000 0.000 -3.889) 3.889 2.088 ( 0.000 0.000 2.617) 2.617 2.116 ( 0.000 0.000 -1.913) 1.913 2.128 ( 0.000 0.000 3.894) 3.894 2.163 ( 0.000 0.000 -3.183) 3.183 2.168 ( 0.000 0.000 -1.563) 1.563 2.183 ( 0.000 0.000 -1.028) 1.028 2.200 ( 0.000 0.000 -2.117) 2.117 2.249 ( 0.000 0.000 0.079) 0.079 2.262 ( 0.000 0.000 -0.671) 0.671 2.270 ( 0.000 0.000 -2.396) 2.396 2.299 ( 0.000 0.000 -3.416) 3.416 2.338 ( 0.000 0.000 2.448) 2.448 2.346 ( 0.000 0.000 3.243) 3.243 2.360 ( 0.000 0.000 0.692) 0.692 2.389 ( 0.000 0.000 0.870) 0.870 2.392 ( 0.000 0.000 -0.178) 0.178 2.426 ( 0.000 0.000 -1.415) 1.415 2.460 ( 0.000 0.000 3.682) 3.682 2.490 ( 0.000 0.000 -0.715) 0.715 2.498 ( 0.000 0.000 0.523) 0.523 2.505 ( 0.000 0.000 -0.473) 0.473 2.511 ( 0.000 0.000 4.302) 4.302 2.535 ( 0.000 0.000 1.295) 1.295 2.554 ( 0.000 0.000 -0.651) 0.651 2.561 ( 0.000 0.000 1.217) 1.217 2.593 ( 0.000 0.000 1.830) 1.830 2.615 ( 0.000 0.000 -2.509) 2.509 2.619 ( 0.000 0.000 -3.022) 3.022 2.635 ( 0.000 0.000 -1.334) 1.334 2.644 ( 0.000 0.000 -0.143) 0.143 2.645 ( 0.000 0.000 -0.583) 0.583 2.655 ( 0.000 0.000 -1.818) 1.818 2.715 ( 0.000 0.000 -6.587) 6.587 2.721 ( 0.000 0.000 -0.121) 0.121 2.725 ( 0.000 0.000 -0.350) 0.350 2.737 ( 0.000 0.000 4.099) 4.099 2.757 ( 0.000 0.000 -0.400) 0.400 2.761 ( 0.000 0.000 2.470) 2.470 2.773 ( 0.000 0.000 1.279) 1.279 2.774 ( 0.000 0.000 1.191) 1.191 2.791 ( 0.000 0.000 -0.239) 0.239 2.816 ( 0.000 0.000 -1.206) 1.206 2.840 ( 0.000 0.000 2.705) 2.705 2.843 ( 0.000 0.000 0.894) 0.894 2.873 ( 0.000 0.000 0.212) 0.212 2.884 ( 0.000 0.000 -1.083) 1.083 2.897 ( 0.000 0.000 0.814) 0.814 2.908 ( 0.000 0.000 3.037) 3.037 2.921 ( 0.000 0.000 -5.199) 5.199 2.921 ( 0.000 0.000 2.382) 2.382 2.953 ( 0.000 0.000 -3.904) 3.904 2.953 ( 0.000 0.000 3.019) 3.019 2.997 ( 0.000 0.000 0.894) 0.894 3.002 ( 0.000 0.000 -1.093) 1.093 3.004 ( 0.000 0.000 -0.182) 0.182 3.036 ( 0.000 0.000 1.347) 1.347 3.078 ( 0.000 0.000 -1.982) 1.982 3.079 ( 0.000 0.000 1.510) 1.510 3.110 ( 0.000 0.000 2.263) 2.263 3.117 ( 0.000 0.000 -1.240) 1.240 3.133 ( 0.000 0.000 0.953) 0.953 3.139 ( 0.000 0.000 2.935) 2.935 3.157 ( 0.000 0.000 2.476) 2.476 3.162 ( 0.000 0.000 0.365) 0.365 3.183 ( 0.000 0.000 -0.480) 0.480 3.190 ( 0.000 0.000 -1.748) 1.748 3.192 ( 0.000 0.000 -0.898) 0.898 3.209 ( 0.000 0.000 -2.796) 2.796 3.226 ( 0.000 0.000 -0.900) 0.900 3.260 ( 0.000 0.000 -0.007) 0.007 3.262 ( 0.000 0.000 -1.821) 1.821 3.268 ( 0.000 0.000 1.549) 1.549 3.292 ( 0.000 0.000 2.410) 2.410 3.295 ( 0.000 0.000 -0.928) 0.928 3.311 ( 0.000 0.000 0.157) 0.157 3.325 ( 0.000 0.000 -0.165) 0.165 3.332 ( 0.000 0.000 1.439) 1.439 3.348 ( 0.000 0.000 -0.798) 0.798 3.350 ( 0.000 0.000 0.488) 0.488 3.364 ( 0.000 0.000 -2.339) 2.339 3.368 ( 0.000 0.000 -1.955) 1.955 3.394 ( 0.000 0.000 -1.431) 1.431 3.396 ( 0.000 0.000 -1.756) 1.756 3.402 ( 0.000 0.000 0.912) 0.912 3.417 ( 0.000 0.000 0.269) 0.269 3.419 ( 0.000 0.000 0.507) 0.507 3.439 ( 0.000 0.000 -0.500) 0.500 3.456 ( 0.000 0.000 -1.801) 1.801 3.462 ( 0.000 0.000 -1.202) 1.202 3.464 ( 0.000 0.000 0.566) 0.566 3.505 ( 0.000 0.000 -2.385) 2.385 3.517 ( 0.000 0.000 0.708) 0.708 3.534 ( 0.000 0.000 -0.730) 0.730 3.591 ( 0.000 0.000 -1.336) 1.336 3.592 ( 0.000 0.000 -0.806) 0.806 3.601 ( 0.000 0.000 1.617) 1.617 3.620 ( 0.000 0.000 0.132) 0.132 3.642 ( 0.000 0.000 3.451) 3.451 3.644 ( 0.000 0.000 3.043) 3.043 3.652 ( 0.000 0.000 1.536) 1.536 3.657 ( 0.000 0.000 -0.269) 0.269 3.670 ( 0.000 0.000 0.755) 0.755 3.694 ( 0.000 0.000 2.013) 2.013 3.707 ( 0.000 0.000 2.658) 2.658 3.717 ( 0.000 0.000 -2.230) 2.230 3.731 ( 0.000 0.000 -1.362) 1.362 3.763 ( 0.000 0.000 2.338) 2.338 3.769 ( 0.000 0.000 -2.513) 2.513 3.784 ( 0.000 0.000 -5.734) 5.734 3.793 ( 0.000 0.000 -3.051) 3.051 3.815 ( 0.000 0.000 0.420) 0.420 3.833 ( 0.000 0.000 2.287) 2.287 3.855 ( 0.000 0.000 -0.769) 0.769 3.895 ( 0.000 0.000 -0.102) 0.102 3.903 ( 0.000 0.000 4.036) 4.036 3.907 ( 0.000 0.000 -0.330) 0.330 3.911 ( 0.000 0.000 1.340) 1.340 3.938 ( 0.000 0.000 -0.344) 0.344 3.944 ( 0.000 0.000 -0.128) 0.128 3.946 ( 0.000 0.000 3.683) 3.683 3.958 ( 0.000 0.000 0.340) 0.340 3.965 ( 0.000 0.000 0.237) 0.237 3.965 ( 0.000 0.000 0.898) 0.898 3.978 ( 0.000 0.000 -1.170) 1.170 3.982 ( 0.000 0.000 0.203) 0.203 3.993 ( 0.000 0.000 -0.191) 0.191 4.017 ( 0.000 0.000 0.713) 0.713 4.056 ( 0.000 0.000 -1.256) 1.256 4.072 ( 0.000 0.000 -6.273) 6.273 4.124 ( 0.000 0.000 -0.253) 0.253 4.125 ( 0.000 0.000 -0.664) 0.664 4.201 ( 0.000 0.000 3.109) 3.109 4.249 ( 0.000 0.000 2.988) 2.988 4.259 ( 0.000 0.000 -1.990) 1.990 4.284 ( 0.000 0.000 0.551) 0.551 4.289 ( 0.000 0.000 1.479) 1.479 4.294 ( 0.000 0.000 0.317) 0.317 4.333 ( 0.000 0.000 0.058) 0.058 4.363 ( 0.000 0.000 -2.683) 2.683 4.499 ( 0.000 0.000 0.896) 0.896 4.500 ( 0.000 0.000 0.281) 0.281 4.502 ( 0.000 0.000 0.226) 0.226 4.530 ( 0.000 0.000 -2.099) 2.099 4.608 ( 0.000 0.000 1.649) 1.649 4.650 ( 0.000 0.000 -1.870) 1.870 4.706 ( 0.000 0.000 1.716) 1.716 4.711 ( 0.000 0.000 0.921) 0.921 4.740 ( 0.000 0.000 0.262) 0.262 4.754 ( 0.000 0.000 1.651) 1.651 4.756 ( 0.000 0.000 -1.215) 1.215 4.762 ( 0.000 0.000 1.464) 1.464 4.795 ( 0.000 0.000 -2.014) 2.014 4.798 ( 0.000 0.000 -1.597) 1.597 4.811 ( 0.000 0.000 1.907) 1.907 4.865 ( 0.000 0.000 -2.773) 2.773 5.497 ( 0.000 0.000 0.780) 0.780 5.518 ( 0.000 0.000 2.351) 2.351 5.520 ( 0.000 0.000 -1.118) 1.118 5.536 ( 0.000 0.000 1.047) 1.047 5.553 ( 0.000 0.000 1.017) 1.017 5.557 ( 0.000 0.000 -0.759) 0.759 5.560 ( 0.000 0.000 -1.206) 1.206 5.577 ( 0.000 0.000 -1.011) 1.011 6.571 ( 0.000 0.000 -0.664) 0.664 6.572 ( 0.000 0.000 -0.672) 0.672 6.598 ( 0.000 0.000 2.091) 2.091 6.627 ( 0.000 0.000 -0.249) 0.249 6.633 ( 0.000 0.000 1.701) 1.701 6.663 ( 0.000 0.000 -0.767) 0.767 6.675 ( 0.000 0.000 3.189) 3.189 6.719 ( 0.000 0.000 2.527) 2.527 6.750 ( 0.000 0.000 -3.270) 3.270 6.765 ( 0.000 0.000 -0.755) 0.755 6.793 ( 0.000 0.000 1.180) 1.180 6.846 ( 0.000 0.000 -2.571) 2.571 6.848 ( 0.000 0.000 1.344) 1.344 6.861 ( 0.000 0.000 0.207) 0.207 6.927 ( 0.000 0.000 0.786) 0.786 6.961 ( 0.000 0.000 -1.914) 1.914 6.997 ( 0.000 0.000 0.408) 0.408 7.020 ( 0.000 0.000 -1.454) 1.454 7.054 ( 0.000 0.000 -0.359) 0.359 7.067 ( 0.000 0.000 -1.119) 1.119 7.134 ( 0.000 0.000 1.028) 1.028 7.152 ( 0.000 0.000 -0.446) 0.446 7.394 ( 0.000 0.000 0.732) 0.732 7.413 ( 0.000 0.000 -0.840) 0.840 ======================= Grid point 26 (11/18) ======================= q-point: ( 0.25 0.00 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 12.072 0.000 9.860) 15.587 0.485 ( 10.081 0.000 10.760) 14.745 0.694 ( 6.678 0.000 -7.013) 9.684 0.700 ( 6.921 0.000 -7.617) 10.292 0.831 ( 9.568 0.000 6.607) 11.627 0.949 ( -1.548 0.000 -0.235) 1.566 0.983 ( -5.227 0.000 -7.044) 8.771 0.986 ( -3.203 0.000 -1.593) 3.577 1.069 ( -7.238 0.000 2.293) 7.593 1.099 ( -7.328 0.000 1.355) 7.452 1.106 ( 4.868 0.000 2.230) 5.354 1.169 ( 7.220 0.000 7.405) 10.342 1.272 ( -0.952 0.000 2.791) 2.950 1.272 ( -0.145 0.000 -0.505) 0.525 1.314 ( 2.830 0.000 -3.356) 4.390 1.328 ( -4.625 0.000 -0.279) 4.634 1.373 ( -0.220 0.000 2.385) 2.395 1.379 ( -3.207 0.000 0.036) 3.207 1.431 ( 2.997 0.000 -2.184) 3.709 1.447 ( -2.696 0.000 -1.057) 2.895 1.456 ( 0.882 0.000 -1.691) 1.908 1.469 ( 1.419 0.000 -3.109) 3.417 1.507 ( 1.143 0.000 -1.209) 1.664 1.531 ( -1.355 0.000 1.225) 1.827 1.545 ( -0.009 0.000 0.153) 0.153 1.570 ( -2.756 0.000 0.258) 2.768 1.592 ( -0.561 0.000 1.942) 2.021 1.614 ( -0.671 0.000 0.017) 0.671 1.620 ( -3.276 0.000 -0.203) 3.282 1.647 ( -2.947 0.000 1.629) 3.367 1.682 ( 2.114 0.000 0.555) 2.186 1.682 ( 1.988 0.000 -3.688) 4.190 1.704 ( 2.531 0.000 0.264) 2.545 1.724 ( 0.896 0.000 -2.688) 2.834 1.735 ( 1.531 0.000 0.186) 1.542 1.735 ( -1.624 0.000 -0.138) 1.630 1.753 ( -0.701 0.000 -1.253) 1.435 1.773 ( -4.482 0.000 -3.247) 5.535 1.797 ( 1.085 0.000 1.754) 2.062 1.811 ( -3.332 0.000 1.566) 3.681 1.835 ( 1.199 0.000 -1.119) 1.640 1.836 ( -3.348 0.000 0.937) 3.477 1.864 ( 3.151 0.000 0.824) 3.257 1.897 ( 0.622 0.000 -0.692) 0.930 1.919 ( -0.384 0.000 1.510) 1.558 1.940 ( -1.844 0.000 0.402) 1.887 1.962 ( -3.242 0.000 1.168) 3.446 1.975 ( -0.005 0.000 -0.417) 0.417 1.996 ( -2.169 0.000 2.819) 3.557 2.020 ( -1.781 0.000 1.269) 2.187 2.033 ( 1.121 0.000 1.985) 2.280 2.040 ( -0.772 0.000 -0.736) 1.067 2.048 ( -0.337 0.000 0.989) 1.045 2.068 ( -3.523 0.000 -1.436) 3.804 2.093 ( 0.677 0.000 -1.074) 1.270 2.097 ( 1.568 0.000 1.455) 2.139 2.133 ( -2.161 0.000 -4.061) 4.600 2.141 ( -0.562 0.000 -3.185) 3.234 2.179 ( -2.510 0.000 -1.329) 2.840 2.222 ( -0.395 0.000 -2.433) 2.465 2.278 ( 1.812 0.000 0.475) 1.874 2.299 ( -0.442 0.000 -0.441) 0.624 2.323 ( 1.673 0.000 -0.498) 1.746 2.324 ( 0.334 0.000 0.570) 0.661 2.352 ( -0.177 0.000 0.711) 0.733 2.353 ( 2.702 0.000 -0.500) 2.748 2.365 ( -0.037 0.000 3.172) 3.172 2.377 ( -0.836 0.000 4.010) 4.096 2.408 ( -0.515 0.000 2.008) 2.073 2.422 ( 4.047 0.000 0.141) 4.049 2.440 ( -1.535 0.000 -2.125) 2.621 2.450 ( 0.036 0.000 -0.772) 0.773 2.483 ( -1.140 0.000 0.628) 1.301 2.490 ( 2.087 0.000 1.439) 2.535 2.495 ( -0.996 0.000 -1.485) 1.788 2.513 ( -2.168 0.000 1.615) 2.703 2.561 ( -3.038 0.000 -0.438) 3.069 2.582 ( 1.332 0.000 1.138) 1.752 2.586 ( -0.743 0.000 -2.988) 3.079 2.601 ( -1.700 0.000 0.985) 1.965 2.619 ( -0.498 0.000 0.369) 0.620 2.622 ( -2.509 0.000 -1.793) 3.084 2.646 ( 2.098 0.000 0.057) 2.099 2.673 ( 2.126 0.000 1.782) 2.774 2.674 ( 0.204 0.000 -1.799) 1.811 2.698 ( -1.648 0.000 1.983) 2.578 2.709 ( -0.243 0.000 0.094) 0.260 2.712 ( -0.402 0.000 -1.052) 1.127 2.715 ( -1.960 0.000 -1.386) 2.400 2.729 ( 0.383 0.000 0.477) 0.612 2.762 ( -4.195 0.000 1.426) 4.431 2.765 ( 1.627 0.000 -1.437) 2.171 2.773 ( 0.867 0.000 -2.744) 2.877 2.805 ( 1.627 0.000 0.192) 1.638 2.805 ( -0.288 0.000 1.214) 1.248 2.831 ( -5.767 0.000 -2.284) 6.203 2.845 ( 0.157 0.000 -0.984) 0.997 2.854 ( -1.596 0.000 -1.519) 2.204 2.860 ( 2.597 0.000 0.966) 2.771 2.894 ( 0.140 0.000 0.791) 0.803 2.908 ( 0.079 0.000 -0.285) 0.296 2.935 ( 4.826 0.000 1.867) 5.174 2.945 ( -1.172 0.000 -3.816) 3.992 2.953 ( 5.645 0.000 -1.223) 5.776 2.972 ( -1.790 0.000 1.522) 2.349 3.007 ( -0.189 0.000 0.141) 0.236 3.009 ( -1.325 0.000 -0.177) 1.337 3.022 ( 0.336 0.000 -1.803) 1.834 3.034 ( -1.799 0.000 3.421) 3.865 3.068 ( 3.060 0.000 2.280) 3.816 3.077 ( 2.079 0.000 0.572) 2.156 3.082 ( -2.111 0.000 0.296) 2.132 3.103 ( 0.039 0.000 1.310) 1.311 3.134 ( -1.734 0.000 0.580) 1.828 3.134 ( -2.251 0.000 1.813) 2.890 3.138 ( -1.817 0.000 -0.789) 1.981 3.148 ( 1.181 0.000 1.140) 1.642 3.167 ( -3.631 0.000 -0.647) 3.688 3.182 ( -1.287 0.000 0.694) 1.463 3.185 ( -0.390 0.000 -1.364) 1.418 3.196 ( -0.088 0.000 0.048) 0.100 3.218 ( -0.434 0.000 0.276) 0.515 3.247 ( -0.579 0.000 -0.047) 0.580 3.266 ( -1.485 0.000 0.010) 1.485 3.272 ( -3.226 0.000 -0.221) 3.234 3.283 ( 0.394 0.000 -0.344) 0.523 3.293 ( -3.123 0.000 -1.956) 3.685 3.297 ( -0.295 0.000 0.635) 0.700 3.312 ( 0.469 0.000 1.242) 1.328 3.316 ( 0.398 0.000 -0.037) 0.400 3.324 ( -0.346 0.000 -1.320) 1.364 3.344 ( -0.872 0.000 -0.092) 0.877 3.366 ( 2.847 0.000 -0.460) 2.884 3.375 ( 0.753 0.000 -1.685) 1.845 3.380 ( 1.025 0.000 -1.212) 1.587 3.392 ( -1.238 0.000 0.934) 1.551 3.399 ( 3.128 0.000 -1.012) 3.288 3.432 ( -1.066 0.000 -1.463) 1.810 3.444 ( 1.218 0.000 0.174) 1.230 3.449 ( -3.501 0.000 -0.528) 3.541 3.487 ( 1.596 0.000 1.625) 2.278 3.490 ( -0.226 0.000 0.578) 0.620 3.512 ( 2.161 0.000 -0.119) 2.164 3.514 ( 4.570 0.000 0.179) 4.573 3.539 ( 1.352 0.000 1.377) 1.930 3.556 ( 0.790 0.000 2.070) 2.215 3.567 ( 3.426 0.000 -0.790) 3.516 3.595 ( -0.399 0.000 2.739) 2.768 3.600 ( 1.759 0.000 -0.981) 2.014 3.611 ( 2.146 0.000 -0.650) 2.242 3.633 ( -1.960 0.000 -1.352) 2.381 3.648 ( 1.055 0.000 0.203) 1.074 3.671 ( -3.165 0.000 2.292) 3.908 3.690 ( 1.175 0.000 1.655) 2.029 3.695 ( 1.442 0.000 -0.136) 1.448 3.697 ( 0.162 0.000 1.880) 1.887 3.729 ( 1.579 0.000 1.273) 2.029 3.732 ( 1.455 0.000 -1.973) 2.451 3.749 ( 0.251 0.000 -1.656) 1.675 3.765 ( 0.450 0.000 -0.957) 1.057 3.786 ( -0.509 0.000 -2.609) 2.659 3.787 ( 1.322 0.000 -0.211) 1.339 3.814 ( -0.061 0.000 0.128) 0.142 3.826 ( 1.908 0.000 -1.635) 2.513 3.828 ( -1.014 0.000 0.573) 1.165 3.847 ( -1.101 0.000 -0.129) 1.109 3.859 ( -3.609 0.000 -1.126) 3.781 3.873 ( -4.209 0.000 1.171) 4.369 3.880 ( -0.128 0.000 -0.126) 0.179 3.897 ( -1.229 0.000 -0.271) 1.259 3.910 ( 0.045 0.000 -1.113) 1.114 3.932 ( 1.104 0.000 0.533) 1.226 3.940 ( -0.185 0.000 -0.435) 0.473 3.951 ( 0.662 0.000 -0.584) 0.883 3.985 ( 1.170 0.000 0.736) 1.382 3.987 ( 2.136 0.000 0.488) 2.191 4.011 ( 1.995 0.000 0.679) 2.108 4.019 ( -0.360 0.000 -2.376) 2.403 4.023 ( 1.848 0.000 -0.531) 1.923 4.032 ( 1.231 0.000 0.289) 1.264 4.081 ( 4.329 0.000 2.226) 4.867 4.125 ( 0.021 0.000 -0.134) 0.136 4.131 ( 0.850 0.000 0.424) 0.950 4.132 ( 3.353 0.000 -1.535) 3.687 4.183 ( -1.591 0.000 3.304) 3.667 4.217 ( -2.167 0.000 0.192) 2.176 4.231 ( -1.121 0.000 3.328) 3.512 4.300 ( 1.741 0.000 1.775) 2.486 4.302 ( 0.219 0.000 0.140) 0.260 4.314 ( 0.329 0.000 -2.528) 2.549 4.361 ( 3.031 0.000 1.048) 3.208 4.396 ( 0.473 0.000 -1.065) 1.165 4.465 ( 2.073 0.000 1.324) 2.460 4.503 ( 0.324 0.000 -1.170) 1.214 4.555 ( 2.686 0.000 0.731) 2.784 4.583 ( 3.591 0.000 -1.094) 3.754 4.611 ( 0.360 0.000 2.347) 2.375 4.652 ( -1.190 0.000 -1.311) 1.771 4.668 ( -3.481 0.000 1.639) 3.848 4.679 ( -2.192 0.000 0.427) 2.233 4.708 ( -2.901 0.000 2.221) 3.654 4.719 ( -2.784 0.000 0.767) 2.888 4.721 ( -1.426 0.000 1.457) 2.039 4.724 ( -2.557 0.000 0.582) 2.623 4.801 ( 0.822 0.000 -1.101) 1.374 4.828 ( 0.556 0.000 -0.667) 0.868 4.829 ( 1.641 0.000 -2.921) 3.350 4.874 ( -0.086 0.000 -6.776) 6.777 5.497 ( 0.080 0.000 0.741) 0.745 5.515 ( 0.094 0.000 -0.129) 0.160 5.522 ( -1.060 0.000 0.949) 1.423 5.528 ( 0.209 0.000 0.511) 0.552 5.550 ( 0.016 0.000 0.525) 0.526 5.562 ( 0.000 0.000 -0.131) 0.131 5.569 ( 0.567 0.000 -0.876) 1.043 5.577 ( 0.047 0.000 -0.905) 0.906 6.559 ( 0.636 0.000 1.000) 1.185 6.574 ( 0.304 0.000 -0.555) 0.632 6.593 ( -0.339 0.000 1.237) 1.282 6.621 ( -1.205 0.000 -1.061) 1.606 6.672 ( 2.885 0.000 3.164) 4.282 6.685 ( 1.617 0.000 1.809) 2.426 6.706 ( -0.055 0.000 1.156) 1.157 6.744 ( 2.867 0.000 -3.032) 4.173 6.769 ( 0.305 0.000 0.637) 0.706 6.785 ( 1.749 0.000 -0.956) 1.993 6.804 ( 2.123 0.000 -1.614) 2.667 6.809 ( -1.107 0.000 -1.786) 2.101 6.886 ( 1.120 0.000 0.593) 1.267 6.890 ( 1.535 0.000 0.000) 1.535 6.920 ( -0.739 0.000 0.322) 0.806 6.936 ( -1.791 0.000 -1.276) 2.199 7.020 ( 0.568 0.000 -0.602) 0.827 7.020 ( 1.722 0.000 -0.783) 1.892 7.057 ( 0.203 0.000 -0.196) 0.282 7.079 ( 0.117 0.000 -1.555) 1.560 7.130 ( 0.784 0.000 0.821) 1.135 7.146 ( -0.214 0.000 -0.424) 0.474 7.297 ( -7.957 0.000 3.390) 8.649 7.327 ( -5.957 0.000 -0.387) 5.970 ======================= Grid point 27 (12/18) ======================= q-point: (-0.50 0.00 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -8.963 0.000 2.531) 9.314 0.693 ( 8.963 0.000 2.531) 9.314 0.745 ( -13.108 0.000 2.876) 13.420 0.745 ( 13.108 0.000 2.876) 13.420 0.845 ( -7.538 0.000 -4.483) 8.770 0.845 ( 7.538 0.000 -4.483) 8.770 0.907 ( -5.988 0.000 -5.602) 8.200 0.907 ( 5.988 0.000 -5.602) 8.200 1.136 ( -8.793 0.000 -0.690) 8.820 1.136 ( 8.793 0.000 -0.690) 8.820 1.150 ( -9.129 0.000 -1.125) 9.198 1.150 ( 9.129 0.000 -1.125) 9.198 1.274 ( -4.213 0.000 7.633) 8.718 1.274 ( 4.213 0.000 7.633) 8.718 1.308 ( -4.624 0.000 2.824) 5.418 1.308 ( 4.624 0.000 2.824) 5.418 1.377 ( -8.433 0.000 1.307) 8.533 1.377 ( 8.433 0.000 1.307) 8.533 1.447 ( -2.239 0.000 0.670) 2.338 1.447 ( 2.239 0.000 0.670) 2.338 1.483 ( -0.950 0.000 -1.399) 1.691 1.483 ( 0.950 0.000 -1.399) 1.691 1.509 ( -1.894 0.000 -1.324) 2.310 1.509 ( 1.894 0.000 -1.324) 2.310 1.541 ( -4.225 0.000 0.499) 4.254 1.541 ( 4.225 0.000 0.499) 4.254 1.566 ( -2.947 0.000 -1.182) 3.175 1.566 ( 2.947 0.000 -1.182) 3.175 1.642 ( -3.742 0.000 2.893) 4.730 1.642 ( 3.742 0.000 2.893) 4.730 1.644 ( -3.722 0.000 1.325) 3.951 1.644 ( 3.722 0.000 1.325) 3.951 1.721 ( -2.095 0.000 -0.901) 2.280 1.721 ( 2.095 0.000 -0.901) 2.280 1.727 ( -0.881 0.000 -2.257) 2.422 1.727 ( 0.881 0.000 -2.257) 2.422 1.754 ( -2.263 0.000 1.066) 2.502 1.754 ( 2.263 0.000 1.066) 2.502 1.782 ( -1.656 0.000 -2.224) 2.773 1.782 ( 1.656 0.000 -2.224) 2.773 1.854 ( -1.996 0.000 1.103) 2.280 1.854 ( 1.996 0.000 1.103) 2.280 1.865 ( -4.114 0.000 0.922) 4.216 1.865 ( 4.114 0.000 0.922) 4.216 1.917 ( -1.671 0.000 0.023) 1.672 1.917 ( 1.671 0.000 0.023) 1.672 1.955 ( -1.468 0.000 -2.071) 2.538 1.955 ( 1.468 0.000 -2.071) 2.538 2.011 ( -1.638 0.000 -0.355) 1.676 2.011 ( 1.638 0.000 -0.355) 1.676 2.014 ( -0.496 0.000 0.160) 0.521 2.014 ( 0.496 0.000 0.160) 0.521 2.068 ( -1.855 0.000 1.824) 2.602 2.068 ( 1.855 0.000 1.824) 2.602 2.097 ( -3.754 0.000 2.622) 4.579 2.097 ( 3.754 0.000 2.622) 4.579 2.140 ( -0.480 0.000 -4.520) 4.545 2.140 ( 0.480 0.000 -4.520) 4.545 2.163 ( -3.797 0.000 -3.258) 5.004 2.163 ( 3.797 0.000 -3.258) 5.004 2.289 ( -2.277 0.000 0.739) 2.394 2.289 ( 2.277 0.000 0.739) 2.394 2.301 ( -1.011 0.000 -0.803) 1.291 2.301 ( 1.011 0.000 -0.803) 1.291 2.356 ( -0.280 0.000 2.053) 2.072 2.356 ( 0.280 0.000 2.053) 2.072 2.414 ( -0.986 0.000 -0.416) 1.070 2.414 ( 0.986 0.000 -0.416) 1.070 2.438 ( -3.694 0.000 1.371) 3.940 2.438 ( 3.694 0.000 1.371) 3.940 2.444 ( -2.792 0.000 -1.159) 3.023 2.444 ( 2.792 0.000 -1.159) 3.023 2.479 ( -2.818 0.000 0.557) 2.872 2.479 ( 2.818 0.000 0.557) 2.872 2.509 ( -0.382 0.000 -2.473) 2.502 2.509 ( 0.382 0.000 -2.473) 2.502 2.549 ( -1.887 0.000 0.652) 1.997 2.549 ( 1.887 0.000 0.652) 1.997 2.555 ( -3.299 0.000 -0.025) 3.299 2.555 ( 3.299 0.000 -0.025) 3.299 2.616 ( -2.269 0.000 1.890) 2.953 2.616 ( 2.269 0.000 1.890) 2.953 2.642 ( -2.838 0.000 0.046) 2.839 2.642 ( 2.838 0.000 0.046) 2.839 2.687 ( -0.715 0.000 0.209) 0.745 2.687 ( 0.715 0.000 0.209) 0.745 2.688 ( -0.898 0.000 -0.698) 1.137 2.688 ( 0.898 0.000 -0.698) 1.137 2.726 ( -2.108 0.000 -1.239) 2.445 2.726 ( 2.108 0.000 -1.239) 2.445 2.749 ( -1.115 0.000 -3.342) 3.523 2.749 ( 1.115 0.000 -3.342) 3.523 2.821 ( -0.472 0.000 1.281) 1.365 2.821 ( 0.472 0.000 1.281) 1.365 2.835 ( -1.062 0.000 -0.431) 1.146 2.835 ( 1.062 0.000 -0.431) 1.146 2.869 ( -2.784 0.000 -0.486) 2.826 2.869 ( 2.784 0.000 -0.486) 2.826 2.878 ( -5.727 0.000 -0.752) 5.776 2.878 ( 5.727 0.000 -0.752) 5.776 2.915 ( -0.798 0.000 1.966) 2.122 2.915 ( 0.798 0.000 1.966) 2.122 2.953 ( -5.305 0.000 -0.432) 5.322 2.953 ( 5.305 0.000 -0.432) 5.322 3.002 ( -2.780 0.000 0.754) 2.880 3.002 ( 2.780 0.000 0.754) 2.880 3.014 ( -1.311 0.000 -0.804) 1.538 3.014 ( 1.311 0.000 -0.804) 1.538 3.037 ( -2.972 0.000 1.984) 3.573 3.037 ( 2.972 0.000 1.984) 3.573 3.064 ( -3.659 0.000 -0.572) 3.703 3.064 ( 3.659 0.000 -0.572) 3.703 3.133 ( -1.948 0.000 -0.437) 1.996 3.133 ( 1.948 0.000 -0.437) 1.996 3.134 ( -1.454 0.000 0.713) 1.620 3.134 ( 1.454 0.000 0.713) 1.620 3.145 ( -2.283 0.000 0.648) 2.373 3.145 ( 2.283 0.000 0.648) 2.373 3.169 ( -1.367 0.000 -0.534) 1.468 3.169 ( 1.367 0.000 -0.534) 1.468 3.194 ( -1.436 0.000 1.888) 2.372 3.194 ( 1.436 0.000 1.888) 2.372 3.206 ( -3.611 0.000 0.131) 3.614 3.206 ( 3.611 0.000 0.131) 3.614 3.276 ( -1.343 0.000 1.004) 1.677 3.276 ( 1.343 0.000 1.004) 1.677 3.292 ( -0.671 0.000 -0.027) 0.671 3.292 ( 0.671 0.000 -0.027) 0.671 3.326 ( -3.602 0.000 -0.518) 3.639 3.326 ( 3.602 0.000 -0.518) 3.639 3.335 ( -1.054 0.000 -2.757) 2.952 3.335 ( 1.054 0.000 -2.757) 2.952 3.374 ( -3.022 0.000 -1.239) 3.266 3.374 ( 3.022 0.000 -1.239) 3.266 3.376 ( -2.177 0.000 -1.056) 2.419 3.376 ( 2.177 0.000 -1.056) 2.419 3.415 ( -2.500 0.000 1.207) 2.776 3.415 ( 2.500 0.000 1.207) 2.776 3.455 ( -3.361 0.000 -0.881) 3.474 3.455 ( 3.361 0.000 -0.881) 3.474 3.507 ( -1.843 0.000 1.298) 2.255 3.507 ( 1.843 0.000 1.298) 2.255 3.528 ( -3.822 0.000 -0.445) 3.848 3.528 ( 3.823 0.000 -0.445) 3.848 3.577 ( -1.366 0.000 1.432) 1.979 3.577 ( 1.366 0.000 1.432) 1.979 3.589 ( -3.146 0.000 -0.092) 3.147 3.589 ( 3.146 0.000 -0.092) 3.147 3.638 ( -1.554 0.000 2.943) 3.328 3.638 ( 1.554 0.000 2.943) 3.328 3.640 ( -1.607 0.000 2.722) 3.161 3.640 ( 1.607 0.000 2.722) 3.161 3.697 ( -2.673 0.000 -0.606) 2.741 3.697 ( 2.673 0.000 -0.606) 2.741 3.709 ( -2.131 0.000 -1.519) 2.617 3.709 ( 2.131 0.000 -1.519) 2.617 3.743 ( -4.041 0.000 -0.230) 4.048 3.743 ( -2.017 0.000 -0.181) 2.025 3.743 ( 2.089 0.000 -0.198) 2.098 3.743 ( 3.970 0.000 -0.196) 3.975 3.765 ( -1.308 0.000 0.209) 1.324 3.765 ( 1.308 0.000 0.209) 1.324 3.783 ( -2.608 0.000 -1.298) 2.913 3.783 ( 2.608 0.000 -1.298) 2.913 3.844 ( -0.313 0.000 0.005) 0.313 3.844 ( 0.313 0.000 0.005) 0.313 3.855 ( -1.021 0.000 -0.807) 1.301 3.855 ( 1.021 0.000 -0.807) 1.301 3.888 ( -1.481 0.000 -1.511) 2.116 3.888 ( 1.481 0.000 -1.511) 2.116 3.894 ( -1.059 0.000 -1.467) 1.809 3.894 ( 1.059 0.000 -1.467) 1.809 3.992 ( -1.940 0.000 -0.528) 2.011 3.992 ( 1.940 0.000 -0.528) 2.011 3.993 ( -1.470 0.000 -0.307) 1.502 3.993 ( 1.470 0.000 -0.307) 1.502 4.037 ( -0.838 0.000 0.555) 1.005 4.037 ( 0.838 0.000 0.555) 1.005 4.037 ( -0.430 0.000 0.355) 0.558 4.037 ( 0.430 0.000 0.355) 0.558 4.126 ( -1.686 0.000 1.558) 2.295 4.126 ( 1.686 0.000 1.558) 2.295 4.134 ( -1.323 0.000 1.350) 1.890 4.134 ( 1.323 0.000 1.350) 1.890 4.201 ( -2.194 0.000 2.580) 3.387 4.201 ( 2.194 0.000 2.580) 3.387 4.245 ( -4.147 0.000 -0.602) 4.191 4.245 ( 4.147 0.000 -0.602) 4.191 4.357 ( -3.214 0.000 0.279) 3.226 4.357 ( 3.214 0.000 0.279) 3.226 4.362 ( -2.632 0.000 -0.125) 2.635 4.362 ( 2.632 0.000 -0.125) 2.635 4.557 ( -4.498 0.000 0.058) 4.498 4.557 ( 4.498 0.000 0.058) 4.498 4.559 ( -5.805 0.000 -0.015) 5.805 4.559 ( 5.805 0.000 -0.015) 5.805 4.623 ( -2.085 0.000 3.187) 3.808 4.623 ( 2.085 0.000 3.187) 3.808 4.648 ( -3.066 0.000 0.825) 3.175 4.648 ( 3.066 0.000 0.825) 3.175 4.681 ( -0.568 0.000 -0.089) 0.575 4.681 ( 0.568 0.000 -0.089) 0.575 4.691 ( -1.563 0.000 0.056) 1.564 4.691 ( 1.563 0.000 0.056) 1.564 4.822 ( -0.990 0.000 -1.086) 1.470 4.822 ( 0.990 0.000 -1.086) 1.470 4.858 ( -1.253 0.000 -4.915) 5.073 4.858 ( 1.253 0.000 -4.915) 5.073 5.504 ( -0.631 0.000 0.865) 1.071 5.504 ( 0.631 0.000 0.865) 1.071 5.522 ( -0.563 0.000 -0.469) 0.733 5.522 ( 0.563 0.000 -0.469) 0.733 5.557 ( -0.431 0.000 0.702) 0.824 5.557 ( 0.431 0.000 0.702) 0.824 5.576 ( -0.202 0.000 -0.779) 0.805 5.576 ( 0.202 0.000 -0.779) 0.805 6.584 ( -0.548 0.000 0.279) 0.615 6.584 ( 0.548 0.000 0.279) 0.615 6.588 ( -1.866 0.000 -0.114) 1.870 6.588 ( 1.866 0.000 -0.114) 1.870 6.708 ( -0.600 0.000 2.485) 2.557 6.708 ( 0.600 0.000 2.485) 2.557 6.723 ( -2.039 0.000 0.917) 2.236 6.723 ( 2.039 0.000 0.917) 2.236 6.802 ( -0.752 0.000 -0.918) 1.187 6.802 ( 0.752 0.000 -0.918) 1.187 6.820 ( -1.661 0.000 -2.073) 2.657 6.820 ( 1.661 0.000 -2.073) 2.657 6.901 ( -1.515 0.000 -0.041) 1.515 6.901 ( 1.515 0.000 -0.041) 1.515 6.906 ( -0.495 0.000 -0.340) 0.600 6.906 ( 0.495 0.000 -0.340) 0.600 7.050 ( -2.123 0.000 -0.261) 2.139 7.050 ( 2.123 0.000 -0.261) 2.139 7.051 ( -1.071 0.000 -0.686) 1.272 7.051 ( 1.071 0.000 -0.686) 1.272 7.175 ( -3.769 0.000 1.552) 4.077 7.175 ( 3.769 0.000 1.552) 4.077 7.201 ( -5.732 0.000 -0.940) 5.809 7.201 ( 5.732 0.000 -0.940) 5.809 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.25 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 10.018 12.231) 15.810 0.493 ( 0.000 11.658 10.006) 15.363 0.675 ( 0.000 5.402 -6.453) 8.416 0.739 ( 0.000 10.898 -8.479) 13.808 0.870 ( 0.000 15.097 12.092) 19.342 0.914 ( 0.000 -3.194 3.402) 4.666 0.936 ( 0.000 -7.228 5.915) 9.340 1.029 ( 0.000 -2.694 -3.181) 4.168 1.045 ( 0.000 -4.838 -4.923) 6.903 1.158 ( 0.000 1.506 -1.006) 1.811 1.178 ( 0.000 3.664 -1.750) 4.060 1.182 ( 0.000 -1.646 5.955) 6.178 1.218 ( 0.000 -4.226 -0.640) 4.274 1.268 ( 0.000 -0.342 0.335) 0.479 1.269 ( 0.000 1.503 -5.508) 5.709 1.323 ( 0.000 5.063 0.002) 5.063 1.330 ( 0.000 -4.142 -3.306) 5.299 1.371 ( 0.000 0.331 -2.143) 2.168 1.397 ( 0.000 -3.948 -1.358) 4.175 1.443 ( 0.000 -1.170 2.802) 3.037 1.479 ( 0.000 -1.316 -5.261) 5.423 1.483 ( 0.000 0.691 -0.071) 0.695 1.529 ( 0.000 1.566 1.478) 2.153 1.545 ( 0.000 -0.411 -0.049) 0.414 1.556 ( 0.000 -0.954 2.931) 3.082 1.595 ( 0.000 1.711 1.641) 2.371 1.612 ( 0.000 2.037 -2.082) 2.913 1.631 ( 0.000 1.149 -1.937) 2.252 1.652 ( 0.000 0.782 -1.773) 1.938 1.660 ( 0.000 0.007 -4.333) 4.333 1.675 ( 0.000 -4.026 1.232) 4.210 1.693 ( 0.000 1.582 1.205) 1.988 1.731 ( 0.000 3.123 0.146) 3.126 1.741 ( 0.000 2.147 0.407) 2.186 1.765 ( 0.000 -0.385 -1.073) 1.140 1.766 ( 0.000 1.436 1.739) 2.255 1.769 ( 0.000 1.972 1.012) 2.217 1.787 ( 0.000 2.030 -1.004) 2.265 1.815 ( 0.000 3.974 -1.817) 4.370 1.823 ( 0.000 -1.752 -0.134) 1.757 1.834 ( 0.000 0.304 0.865) 0.917 1.852 ( 0.000 -1.936 -1.078) 2.216 1.863 ( 0.000 -2.357 0.411) 2.392 1.873 ( 0.000 -2.881 -2.105) 3.568 1.906 ( 0.000 0.182 2.598) 2.604 1.943 ( 0.000 -1.817 0.531) 1.893 1.944 ( 0.000 -2.142 2.176) 3.053 1.984 ( 0.000 -0.549 1.506) 1.603 1.990 ( 0.000 -2.924 3.860) 4.842 1.998 ( 0.000 -3.144 -0.909) 3.273 2.020 ( 0.000 -2.136 2.612) 3.374 2.031 ( 0.000 -1.743 1.338) 2.197 2.040 ( 0.000 -2.859 -2.523) 3.813 2.047 ( 0.000 -2.526 -1.831) 3.120 2.067 ( 0.000 -1.106 4.170) 4.314 2.098 ( 0.000 0.240 -2.420) 2.431 2.133 ( 0.000 -3.022 -3.482) 4.610 2.160 ( 0.000 -2.622 -2.794) 3.831 2.178 ( 0.000 -2.475 -0.153) 2.480 2.188 ( 0.000 -0.960 -1.058) 1.428 2.231 ( 0.000 -0.630 0.368) 0.730 2.266 ( 0.000 0.314 -2.269) 2.291 2.283 ( 0.000 0.416 0.097) 0.427 2.302 ( 0.000 -0.856 -2.240) 2.398 2.325 ( 0.000 -0.546 1.858) 1.937 2.346 ( 0.000 0.945 2.147) 2.345 2.371 ( 0.000 -1.011 -1.429) 1.750 2.373 ( 0.000 2.245 0.341) 2.271 2.388 ( 0.000 0.768 -0.264) 0.812 2.404 ( 0.000 -1.874 -1.301) 2.281 2.419 ( 0.000 -2.808 3.564) 4.537 2.467 ( 0.000 -2.959 0.376) 2.983 2.482 ( 0.000 -0.844 3.077) 3.190 2.508 ( 0.000 -0.285 -0.081) 0.296 2.510 ( 0.000 0.970 1.054) 1.433 2.513 ( 0.000 1.303 1.421) 1.928 2.525 ( 0.000 0.326 -0.004) 0.326 2.541 ( 0.000 -0.507 -0.497) 0.710 2.592 ( 0.000 0.608 -1.400) 1.526 2.599 ( 0.000 -1.261 -5.364) 5.511 2.606 ( 0.000 -1.622 -0.200) 1.634 2.622 ( 0.000 -2.594 1.442) 2.968 2.625 ( 0.000 -1.131 0.208) 1.150 2.650 ( 0.000 -0.456 -1.002) 1.101 2.657 ( 0.000 -1.510 1.011) 1.817 2.692 ( 0.000 -2.996 -0.163) 3.000 2.709 ( 0.000 -2.451 4.497) 5.121 2.736 ( 0.000 0.718 -0.765) 1.050 2.744 ( 0.000 0.911 3.110) 3.240 2.751 ( 0.000 -0.193 -2.692) 2.699 2.754 ( 0.000 -0.784 0.413) 0.886 2.770 ( 0.000 0.283 1.133) 1.168 2.783 ( 0.000 0.253 0.869) 0.906 2.790 ( 0.000 -0.101 -0.166) 0.194 2.816 ( 0.000 -2.433 -0.589) 2.503 2.827 ( 0.000 -1.514 0.867) 1.745 2.852 ( 0.000 -1.333 -0.069) 1.335 2.852 ( 0.000 0.269 -0.635) 0.690 2.871 ( 0.000 0.315 -1.725) 1.754 2.894 ( 0.000 1.426 0.799) 1.635 2.910 ( 0.000 -0.583 -3.885) 3.928 2.916 ( 0.000 1.096 -0.931) 1.438 2.926 ( 0.000 0.433 1.976) 2.023 2.940 ( 0.000 0.772 1.754) 1.917 2.974 ( 0.000 -0.873 0.028) 0.873 2.993 ( 0.000 -0.990 2.328) 2.530 3.001 ( 0.000 0.208 1.367) 1.383 3.025 ( 0.000 0.881 -0.877) 1.243 3.031 ( 0.000 2.088 -0.844) 2.253 3.057 ( 0.000 -0.464 -3.725) 3.753 3.070 ( 0.000 0.087 -0.321) 0.333 3.086 ( 0.000 -2.618 -1.776) 3.163 3.101 ( 0.000 -3.152 1.771) 3.615 3.110 ( 0.000 0.925 0.618) 1.113 3.122 ( 0.000 0.127 1.622) 1.627 3.151 ( 0.000 -0.829 0.539) 0.989 3.160 ( 0.000 -1.481 -1.237) 1.929 3.180 ( 0.000 -1.291 -0.502) 1.386 3.186 ( 0.000 -0.003 -0.288) 0.288 3.190 ( 0.000 -3.885 1.621) 4.210 3.197 ( 0.000 3.073 0.506) 3.115 3.232 ( 0.000 0.424 0.398) 0.581 3.242 ( 0.000 2.909 -1.770) 3.405 3.257 ( 0.000 -2.801 0.538) 2.852 3.281 ( 0.000 0.495 0.873) 1.004 3.290 ( 0.000 -1.904 1.089) 2.193 3.291 ( 0.000 -0.079 0.328) 0.337 3.306 ( 0.000 0.736 0.985) 1.230 3.319 ( 0.000 -0.848 -0.632) 1.058 3.321 ( 0.000 1.016 -0.883) 1.346 3.332 ( 0.000 -0.923 -1.444) 1.713 3.333 ( 0.000 -2.859 -1.776) 3.366 3.360 ( 0.000 -0.621 -2.216) 2.301 3.367 ( 0.000 1.578 -2.258) 2.755 3.382 ( 0.000 -0.841 0.091) 0.846 3.394 ( 0.000 1.761 2.973) 3.455 3.398 ( 0.000 -1.678 -0.681) 1.811 3.441 ( 0.000 0.559 -0.832) 1.003 3.455 ( 0.000 0.690 0.912) 1.144 3.471 ( 0.000 2.769 -0.568) 2.826 3.477 ( 0.000 -0.081 0.189) 0.206 3.485 ( 0.000 1.573 -1.950) 2.506 3.510 ( 0.000 -2.044 0.021) 2.044 3.519 ( 0.000 -2.917 0.680) 2.995 3.522 ( 0.000 -0.430 1.151) 1.229 3.550 ( 0.000 0.204 -0.240) 0.315 3.554 ( 0.000 0.824 -0.081) 0.828 3.574 ( 0.000 -1.631 -1.223) 2.039 3.608 ( 0.000 6.311 3.299) 7.121 3.640 ( 0.000 1.334 2.156) 2.535 3.659 ( 0.000 3.230 -0.145) 3.233 3.674 ( 0.000 1.002 -0.372) 1.069 3.684 ( 0.000 3.844 0.966) 3.964 3.714 ( 0.000 1.997 1.591) 2.554 3.723 ( 0.000 3.359 3.009) 4.510 3.727 ( 0.000 1.846 -0.170) 1.854 3.732 ( 0.000 0.502 0.732) 0.888 3.753 ( 0.000 1.791 0.287) 1.814 3.772 ( 0.000 5.911 -1.080) 6.009 3.777 ( 0.000 1.631 0.941) 1.883 3.805 ( 0.000 1.379 -3.171) 3.458 3.836 ( 0.000 4.975 -4.434) 6.665 3.836 ( 0.000 2.111 0.295) 2.131 3.849 ( 0.000 1.651 0.427) 1.705 3.860 ( 0.000 1.702 -0.967) 1.958 3.880 ( 0.000 2.982 0.938) 3.127 3.887 ( 0.000 -1.174 0.972) 1.524 3.915 ( 0.000 1.851 0.323) 1.879 3.923 ( 0.000 2.070 -0.938) 2.273 3.928 ( 0.000 -2.152 -1.801) 2.806 3.930 ( 0.000 2.153 0.343) 2.181 3.945 ( 0.000 -0.431 1.726) 1.779 3.952 ( 0.000 1.998 0.917) 2.199 3.967 ( 0.000 2.723 0.794) 2.836 3.977 ( 0.000 0.861 -0.676) 1.095 3.986 ( 0.000 0.546 0.476) 0.724 3.988 ( 0.000 3.575 -0.594) 3.624 4.003 ( 0.000 2.557 -0.332) 2.579 4.004 ( 0.000 -0.217 0.985) 1.009 4.027 ( 0.000 0.350 -1.246) 1.294 4.042 ( 0.000 -1.134 -0.868) 1.428 4.066 ( 0.000 -0.621 -5.734) 5.767 4.100 ( 0.000 -2.411 0.827) 2.549 4.135 ( 0.000 0.065 -1.909) 1.910 4.189 ( 0.000 -1.311 3.289) 3.541 4.226 ( 0.000 -2.138 0.078) 2.139 4.245 ( 0.000 -3.454 -1.040) 3.607 4.247 ( 0.000 -1.375 -1.262) 1.867 4.280 ( 0.000 0.017 0.707) 0.707 4.306 ( 0.000 -1.259 2.658) 2.941 4.309 ( 0.000 1.223 -1.074) 1.627 4.372 ( 0.000 -0.178 -3.411) 3.416 4.486 ( 0.000 -0.896 0.959) 1.312 4.495 ( 0.000 -0.739 0.130) 0.750 4.497 ( 0.000 -0.437 0.075) 0.444 4.516 ( 0.000 -1.231 -1.585) 2.007 4.625 ( 0.000 1.676 1.592) 2.312 4.665 ( 0.000 1.336 -1.607) 2.090 4.694 ( 0.000 -0.926 2.228) 2.413 4.708 ( 0.000 -0.756 0.899) 1.175 4.731 ( 0.000 -0.440 -0.032) 0.441 4.737 ( 0.000 -1.277 -0.796) 1.505 4.741 ( 0.000 -1.539 1.441) 2.109 4.754 ( 0.000 -2.309 1.077) 2.547 4.779 ( 0.000 1.045 0.777) 1.302 4.804 ( 0.000 0.555 -1.194) 1.316 4.815 ( 0.000 -0.126 0.496) 0.511 4.834 ( 0.000 -1.621 -0.410) 1.672 5.498 ( 0.000 0.138 0.795) 0.807 5.516 ( 0.000 -0.176 2.033) 2.040 5.520 ( 0.000 0.152 -1.056) 1.067 5.532 ( 0.000 -0.356 1.098) 1.154 5.539 ( 0.000 -1.181 1.109) 1.620 5.554 ( 0.000 -0.254 -0.746) 0.788 5.555 ( 0.000 -0.573 -1.258) 1.383 5.562 ( 0.000 -1.192 -0.896) 1.491 6.558 ( 0.000 0.110 0.971) 0.977 6.568 ( 0.000 -0.198 -0.314) 0.371 6.594 ( 0.000 -0.513 1.714) 1.789 6.609 ( 0.000 -1.520 0.418) 1.576 6.671 ( 0.000 4.141 1.710) 4.480 6.702 ( 0.000 3.614 0.301) 3.626 6.729 ( 0.000 3.613 1.317) 3.845 6.733 ( 0.000 1.053 1.818) 2.101 6.769 ( 0.000 0.495 -0.848) 0.981 6.787 ( 0.000 2.770 -2.304) 3.603 6.792 ( 0.000 -0.195 1.114) 1.131 6.823 ( 0.000 -1.606 0.905) 1.844 6.836 ( 0.000 -1.081 -2.042) 2.310 6.855 ( 0.000 -1.032 -1.812) 2.086 6.917 ( 0.000 -1.116 0.921) 1.447 6.947 ( 0.000 -3.911 -1.464) 4.176 6.951 ( 0.000 -1.418 4.517) 4.734 6.997 ( 0.000 -1.398 -0.160) 1.407 7.006 ( 0.000 -4.106 -0.693) 4.164 7.047 ( 0.000 -0.169 -4.694) 4.697 7.195 ( 0.000 4.108 -0.037) 4.108 7.203 ( 0.000 3.757 -0.480) 3.787 7.357 ( 0.000 -3.819 0.337) 3.834 7.360 ( 0.000 -3.604 0.105) 3.605 ======================= Grid point 31 (14/18) ======================= q-point: ( 0.25 0.25 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 7.566 8.213 8.839) 14.241 0.595 ( 9.543 9.165 8.366) 15.654 0.757 ( 6.618 5.550 -4.963) 9.961 0.823 ( 5.516 8.425 -9.556) 13.883 0.913 ( 1.441 -1.507 1.535) 2.589 0.945 ( 3.076 6.098 -0.034) 6.830 0.975 ( 0.919 -2.705 -0.463) 2.894 1.022 ( -3.391 5.770 -6.299) 9.191 1.070 ( -5.984 -2.308 1.167) 6.518 1.082 ( -1.572 -0.766 0.709) 1.887 1.109 ( 3.836 -0.319 6.856) 7.863 1.154 ( 0.125 0.360 6.142) 6.154 1.207 ( -1.036 -4.767 3.897) 6.244 1.230 ( -1.888 0.321 1.303) 2.316 1.272 ( -6.855 -3.779 -0.578) 7.849 1.327 ( 2.800 1.562 -2.666) 4.170 1.347 ( -1.283 -2.089 -2.759) 3.691 1.356 ( -3.739 -4.616 -5.284) 7.950 1.394 ( 4.616 -0.322 2.908) 5.465 1.453 ( 2.851 -0.822 -2.516) 3.891 1.453 ( 0.053 -0.276 0.152) 0.319 1.488 ( 1.553 0.387 -1.543) 2.223 1.504 ( -0.140 0.884 3.554) 3.665 1.537 ( 0.909 2.253 1.661) 2.943 1.571 ( -2.203 0.553 0.761) 2.396 1.586 ( -0.953 1.356 0.465) 1.721 1.601 ( -1.456 -0.255 -0.876) 1.718 1.628 ( -1.855 2.648 -0.884) 3.352 1.635 ( -1.230 0.951 -2.623) 3.049 1.665 ( -1.252 0.906 -1.641) 2.254 1.674 ( -2.282 0.593 -0.537) 2.418 1.693 ( -1.629 0.957 0.451) 1.942 1.717 ( 0.580 -0.219 -0.054) 0.623 1.724 ( 1.104 -1.074 2.245) 2.723 1.741 ( 0.713 1.292 -0.041) 1.476 1.756 ( -1.999 -0.104 -0.264) 2.019 1.787 ( -1.031 1.043 0.345) 1.507 1.795 ( -1.904 1.402 0.072) 2.365 1.829 ( -0.772 -1.389 1.542) 2.215 1.833 ( -0.823 1.596 -1.820) 2.557 1.844 ( 0.278 0.021 -0.116) 0.302 1.849 ( -0.335 -0.013 -1.604) 1.639 1.856 ( 0.753 0.915 -1.206) 1.691 1.870 ( 1.150 1.560 -1.488) 2.444 1.894 ( -1.564 -2.604 0.866) 3.158 1.908 ( -1.173 -2.171 -0.566) 2.531 1.927 ( -1.477 -1.820 2.559) 3.470 1.950 ( -0.080 -2.822 1.555) 3.223 1.961 ( 1.702 -1.931 2.566) 3.635 2.005 ( 0.033 -1.147 1.397) 1.808 2.010 ( -0.835 -0.955 -1.814) 2.214 2.020 ( 1.675 0.676 0.015) 1.807 2.051 ( 0.880 -1.470 -1.057) 2.014 2.068 ( -0.287 -1.222 -1.176) 1.720 2.100 ( -1.834 -1.719 -1.131) 2.757 2.117 ( -0.870 -2.852 -1.959) 3.568 2.130 ( 0.245 0.061 0.563) 0.617 2.141 ( 0.113 -0.262 0.952) 0.994 2.160 ( 0.830 1.823 -1.857) 2.731 2.192 ( 0.242 -1.266 -0.798) 1.516 2.251 ( 1.264 -1.708 0.178) 2.133 2.278 ( 0.110 -2.880 -0.199) 2.889 2.283 ( -0.841 -2.984 -0.180) 3.105 2.291 ( -1.829 -1.645 -0.481) 2.506 2.311 ( 0.029 -2.764 1.423) 3.109 2.343 ( -0.341 -0.721 0.878) 1.186 2.364 ( -0.648 -1.490 -0.417) 1.678 2.379 ( -1.379 0.267 0.124) 1.410 2.393 ( 1.165 1.135 1.865) 2.475 2.404 ( -0.675 -0.203 1.670) 1.813 2.443 ( 0.579 -0.297 0.040) 0.652 2.444 ( 2.200 0.331 0.309) 2.247 2.470 ( -0.442 0.571 -1.413) 1.587 2.480 ( 0.117 -0.639 0.574) 0.867 2.490 ( -1.112 -0.303 -0.995) 1.523 2.519 ( -0.206 -0.781 -0.991) 1.278 2.544 ( -0.766 -0.544 0.338) 0.998 2.557 ( -2.256 -1.094 -0.938) 2.677 2.573 ( -1.029 -0.356 -1.167) 1.596 2.580 ( -1.765 -2.444 -0.094) 3.016 2.612 ( 0.308 -1.160 0.563) 1.326 2.623 ( -0.378 -0.473 -0.465) 0.763 2.650 ( 0.602 -1.086 1.065) 1.636 2.655 ( -0.699 -2.474 0.995) 2.757 2.664 ( 0.773 -0.162 0.317) 0.851 2.687 ( 0.657 -2.167 -0.239) 2.277 2.703 ( 0.197 -0.361 -0.851) 0.946 2.720 ( 1.350 -0.441 1.937) 2.402 2.732 ( -0.324 1.162 0.305) 1.244 2.738 ( -1.037 0.068 0.719) 1.264 2.758 ( 1.061 -1.179 -1.653) 2.291 2.766 ( -0.236 -0.559 0.175) 0.632 2.788 ( -0.671 1.697 0.010) 1.825 2.797 ( 0.841 0.870 -1.164) 1.679 2.802 ( -1.583 1.157 -1.657) 2.567 2.809 ( 0.237 1.652 -0.850) 1.873 2.847 ( 0.206 -0.631 -1.309) 1.468 2.859 ( -1.028 0.441 -0.929) 1.454 2.880 ( 1.368 0.009 0.821) 1.595 2.889 ( 0.104 -2.014 -0.383) 2.052 2.912 ( -0.500 -2.289 1.088) 2.583 2.924 ( 0.551 -0.785 -0.185) 0.977 2.933 ( 1.901 -0.061 -1.288) 2.298 2.941 ( 0.684 -0.070 1.314) 1.483 2.964 ( -0.144 0.452 0.520) 0.704 2.979 ( -0.169 -0.755 0.479) 0.910 3.007 ( 1.377 0.986 -0.595) 1.795 3.020 ( -0.091 -1.283 2.076) 2.442 3.043 ( -0.945 0.319 -1.958) 2.197 3.047 ( -0.814 -1.267 0.344) 1.544 3.077 ( 0.559 0.330 0.620) 0.897 3.080 ( -1.240 0.335 0.661) 1.445 3.094 ( -1.051 -0.187 -0.108) 1.073 3.107 ( -1.980 -0.840 -0.053) 2.152 3.123 ( -0.809 -1.072 -0.172) 1.354 3.124 ( 1.016 -1.523 0.414) 1.877 3.147 ( -0.759 -2.097 0.165) 2.237 3.150 ( -0.471 -0.182 -0.007) 0.505 3.157 ( -2.009 0.664 0.332) 2.142 3.190 ( -2.530 -1.103 0.721) 2.852 3.205 ( -0.565 0.682 0.592) 1.065 3.211 ( -1.784 -1.336 0.596) 2.307 3.217 ( -2.097 -2.348 -0.157) 3.152 3.235 ( -3.191 1.752 -1.404) 3.902 3.262 ( -3.435 -0.410 -1.101) 3.631 3.268 ( -2.130 -0.945 -1.099) 2.576 3.286 ( 1.207 -0.481 0.672) 1.463 3.301 ( -1.121 -1.322 0.443) 1.789 3.308 ( 1.364 0.710 -0.514) 1.621 3.320 ( 1.658 -0.357 -0.322) 1.726 3.337 ( 1.467 -0.348 1.298) 1.990 3.358 ( 2.896 0.187 0.046) 2.903 3.362 ( -0.608 -0.175 -0.387) 0.742 3.374 ( 1.323 0.331 -1.566) 2.077 3.397 ( 1.132 -0.075 -1.165) 1.626 3.406 ( -0.221 -1.065 -0.843) 1.376 3.432 ( -1.727 -0.683 0.575) 1.944 3.446 ( -1.557 -0.506 -0.177) 1.647 3.463 ( -0.095 2.765 1.301) 3.058 3.475 ( 2.700 1.281 0.268) 3.001 3.489 ( 1.715 0.602 0.602) 1.915 3.498 ( 3.647 0.778 0.098) 3.731 3.515 ( -0.626 0.988 -0.272) 1.201 3.529 ( 2.504 0.476 1.639) 3.030 3.548 ( 0.353 1.536 -0.323) 1.609 3.560 ( 1.724 1.523 0.364) 2.329 3.574 ( 1.664 -0.356 -0.068) 1.703 3.587 ( 2.103 1.443 -0.690) 2.642 3.601 ( -0.687 1.209 0.759) 1.584 3.628 ( 0.793 1.128 -0.246) 1.401 3.652 ( -1.989 -0.227 1.353) 2.416 3.659 ( -0.953 0.728 1.118) 1.640 3.681 ( -0.130 0.963 1.680) 1.940 3.700 ( -2.341 0.178 1.856) 2.993 3.713 ( -1.075 1.676 0.997) 2.227 3.736 ( 0.354 1.894 -2.131) 2.873 3.738 ( -0.715 1.780 -0.249) 1.935 3.751 ( -1.153 -1.491 0.388) 1.924 3.779 ( -0.133 1.250 0.267) 1.285 3.787 ( 2.177 3.408 -0.357) 4.060 3.804 ( -0.460 2.875 -0.811) 3.022 3.827 ( 0.001 1.616 -0.069) 1.618 3.841 ( -0.727 2.537 -0.977) 2.814 3.843 ( 0.977 3.092 -1.229) 3.467 3.862 ( 0.593 1.659 -0.559) 1.848 3.868 ( -0.252 2.109 -0.316) 2.147 3.884 ( -1.442 2.193 -0.325) 2.645 3.885 ( -0.973 2.344 -0.545) 2.595 3.905 ( -0.443 1.354 0.113) 1.429 3.924 ( -0.581 0.850 -1.606) 1.908 3.940 ( -0.322 3.771 1.331) 4.012 3.952 ( 1.297 2.376 0.062) 2.707 3.961 ( 0.720 1.665 -0.408) 1.860 3.974 ( -0.532 2.388 -0.742) 2.557 3.995 ( 2.153 1.061 -0.352) 2.426 3.999 ( 1.670 -0.054 0.253) 1.690 4.004 ( 0.906 0.542 -0.236) 1.082 4.029 ( 1.402 1.042 -0.031) 1.747 4.034 ( 1.609 1.967 -1.245) 2.830 4.041 ( 0.874 0.255 -0.137) 0.921 4.069 ( 3.353 -0.826 1.203) 3.657 4.097 ( 1.178 -1.991 -0.450) 2.357 4.112 ( 2.270 -1.802 0.490) 2.940 4.144 ( 0.334 -0.027 -1.524) 1.560 4.182 ( -0.884 -0.207 2.728) 2.875 4.206 ( -1.898 -1.195 1.502) 2.699 4.219 ( -1.536 -0.747 0.669) 1.834 4.253 ( -0.249 -3.996 -0.717) 4.067 4.288 ( 1.462 -1.083 1.698) 2.488 4.305 ( 1.174 -0.512 -0.275) 1.310 4.343 ( 1.976 -1.488 0.343) 2.497 4.379 ( -0.179 -1.676 -1.410) 2.198 4.487 ( 2.684 1.868 0.345) 3.288 4.505 ( 1.360 0.335 -0.630) 1.536 4.543 ( 2.680 -1.103 0.757) 2.995 4.569 ( 3.176 -1.379 -1.142) 3.646 4.631 ( 0.537 1.603 2.165) 2.747 4.659 ( -3.060 -0.496 2.139) 3.766 4.665 ( -1.760 0.838 -0.246) 1.965 4.679 ( -2.690 -1.016 2.234) 3.642 4.687 ( -1.959 0.275 -0.229) 1.991 4.706 ( -1.704 -0.956 0.462) 2.008 4.716 ( -1.657 -0.879 0.889) 2.076 4.734 ( -1.934 -0.064 0.162) 1.942 4.800 ( 0.656 0.052 -1.159) 1.333 4.821 ( 1.518 -0.561 -2.455) 2.941 4.824 ( 0.337 -0.450 -1.051) 1.192 4.847 ( 0.458 -1.774 -3.722) 4.149 5.499 ( 0.145 0.214 0.797) 0.838 5.515 ( 0.064 0.080 0.359) 0.373 5.522 ( -0.743 0.086 0.819) 1.109 5.528 ( 0.348 0.017 0.397) 0.528 5.538 ( 0.012 -1.150 0.740) 1.368 5.552 ( -0.148 -0.646 -0.501) 0.831 5.560 ( 0.294 -0.916 -1.045) 1.420 5.564 ( 0.141 -1.077 -0.778) 1.336 6.570 ( 1.584 1.267 0.894) 2.217 6.579 ( 1.185 0.784 -0.056) 1.422 6.612 ( 0.868 0.977 1.716) 2.157 6.641 ( 0.524 0.333 -0.963) 1.145 6.682 ( 1.358 1.991 1.601) 2.894 6.719 ( 1.368 1.039 -0.802) 1.896 6.725 ( 0.940 2.950 2.229) 3.815 6.741 ( 0.675 1.488 0.935) 1.882 6.777 ( -0.627 1.055 1.131) 1.669 6.797 ( 1.154 -0.392 -1.390) 1.848 6.800 ( 0.180 0.345 -0.552) 0.676 6.810 ( 0.601 0.317 -2.249) 2.349 6.856 ( 1.448 -2.235 0.259) 2.676 6.873 ( 0.658 -2.018 -1.080) 2.382 6.906 ( -1.002 -1.416 0.989) 1.997 6.931 ( -1.476 -3.052 -1.149) 3.580 6.959 ( 0.883 -1.526 3.365) 3.799 6.997 ( 0.010 -1.593 0.829) 1.796 7.015 ( 1.305 -3.397 -1.764) 4.044 7.055 ( 0.486 -1.393 -3.757) 4.037 7.180 ( -1.038 3.517 0.065) 3.667 7.189 ( -0.801 2.815 -0.547) 2.977 7.282 ( -5.800 -1.521 1.544) 6.191 7.303 ( -4.892 -2.230 -0.591) 5.409 ======================= Grid point 32 (15/18) ======================= q-point: (-0.50 0.25 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -7.474 5.926 3.451) 10.143 0.749 ( 7.474 5.926 3.451) 10.143 0.830 ( -8.712 6.944 2.788) 11.485 0.830 ( 8.712 6.944 2.788) 11.485 0.888 ( -4.095 4.380 -3.753) 7.074 0.888 ( 4.095 4.380 -3.753) 7.074 0.986 ( -5.127 5.936 -6.387) 10.115 0.986 ( 5.127 5.936 -6.387) 10.115 1.077 ( -3.639 -5.054 0.952) 6.300 1.077 ( 3.639 -5.054 0.952) 6.300 1.103 ( -1.156 -3.807 -1.139) 4.139 1.103 ( 1.156 -3.807 -1.139) 4.139 1.235 ( -3.743 -3.498 2.316) 5.622 1.235 ( 3.743 -3.498 2.316) 5.622 1.253 ( -4.968 -5.478 0.518) 7.413 1.253 ( 4.968 -5.478 0.518) 7.413 1.398 ( -7.586 2.253 2.973) 8.453 1.398 ( 7.586 2.253 2.973) 8.453 1.440 ( -5.874 -0.232 0.422) 5.894 1.440 ( 5.874 -0.232 0.422) 5.894 1.515 ( -3.170 -0.986 1.458) 3.626 1.515 ( 3.170 -0.986 1.458) 3.626 1.528 ( -1.171 3.333 1.611) 3.883 1.528 ( 1.171 3.333 1.611) 3.883 1.547 ( -1.201 -0.048 -0.350) 1.252 1.547 ( 1.201 -0.048 -0.350) 1.252 1.578 ( -1.691 3.799 -1.320) 4.363 1.578 ( 1.691 3.799 -1.320) 4.363 1.621 ( -0.326 0.148 1.334) 1.381 1.621 ( 0.326 0.148 1.334) 1.381 1.659 ( -0.986 -2.360 -0.807) 2.682 1.659 ( 0.986 -2.360 -0.807) 2.682 1.703 ( -1.937 2.105 1.368) 3.171 1.703 ( 1.937 2.105 1.368) 3.171 1.759 ( -0.442 0.568 -1.280) 1.468 1.759 ( 0.442 0.568 -1.280) 1.468 1.779 ( -1.292 0.357 1.435) 1.963 1.779 ( 1.292 0.357 1.435) 1.963 1.809 ( -1.058 2.446 -1.745) 3.186 1.809 ( 1.058 2.446 -1.745) 3.186 1.837 ( -0.497 -0.867 0.436) 1.090 1.837 ( 0.497 -0.867 0.436) 1.090 1.843 ( -1.724 -2.488 0.184) 3.033 1.843 ( 1.724 -2.488 0.184) 3.033 1.907 ( -1.718 0.327 1.393) 2.235 1.907 ( 1.718 0.327 1.393) 2.235 1.957 ( -2.941 0.825 -2.484) 3.937 1.957 ( 2.941 0.825 -2.484) 3.937 1.994 ( -1.590 -2.031 0.363) 2.605 1.994 ( 1.590 -2.031 0.363) 2.605 2.020 ( -0.927 -1.187 -0.470) 1.578 2.020 ( 0.927 -1.187 -0.470) 1.578 2.064 ( -1.796 -0.298 0.389) 1.862 2.064 ( 1.796 -0.298 0.389) 1.862 2.091 ( -0.622 -2.789 -1.935) 3.452 2.091 ( 0.622 -2.789 -1.935) 3.452 2.148 ( -3.088 2.581 -0.025) 4.025 2.148 ( 3.088 2.581 -0.025) 4.025 2.169 ( -2.904 0.599 -1.372) 3.267 2.169 ( 2.904 0.599 -1.372) 3.267 2.257 ( -1.008 -3.090 0.084) 3.251 2.257 ( 1.008 -3.090 0.084) 3.251 2.271 ( -0.676 -2.401 -1.053) 2.708 2.271 ( 0.676 -2.401 -1.053) 2.708 2.322 ( -1.327 -1.533 2.621) 3.313 2.322 ( 1.327 -1.533 2.621) 3.313 2.370 ( -0.710 -3.230 -0.205) 3.313 2.370 ( 0.710 -3.230 -0.205) 3.313 2.423 ( -2.359 -0.682 0.163) 2.461 2.423 ( 2.359 -0.682 0.163) 2.461 2.443 ( -2.594 0.222 -0.820) 2.730 2.443 ( 2.594 0.222 -0.820) 2.730 2.489 ( -1.652 -1.028 -0.439) 1.995 2.489 ( 1.652 -1.028 -0.439) 1.995 2.501 ( -1.088 -0.415 -0.315) 1.206 2.501 ( 1.088 -0.415 -0.315) 1.206 2.515 ( -2.092 -0.729 -1.140) 2.492 2.515 ( 2.092 -0.729 -1.140) 2.492 2.532 ( -1.735 -1.214 -1.018) 2.350 2.532 ( 1.735 -1.214 -1.018) 2.350 2.637 ( -0.641 0.202 1.127) 1.312 2.637 ( 0.641 0.202 1.127) 1.312 2.656 ( -1.754 1.112 -0.281) 2.096 2.656 ( 1.754 1.112 -0.281) 2.096 2.662 ( -0.867 -1.010 0.766) 1.536 2.662 ( 0.867 -1.010 0.766) 1.536 2.690 ( -1.011 -0.128 -1.084) 1.488 2.690 ( 1.011 -0.128 -1.084) 1.488 2.744 ( -0.661 0.098 0.386) 0.772 2.744 ( 0.661 0.098 0.386) 0.772 2.770 ( -1.624 -0.289 -0.624) 1.763 2.770 ( 1.624 -0.289 -0.624) 1.763 2.808 ( -1.399 0.074 0.709) 1.570 2.808 ( 1.399 0.074 0.709) 1.570 2.824 ( -0.829 -0.160 -1.343) 1.586 2.824 ( 0.829 -0.160 -1.343) 1.586 2.862 ( -2.191 -0.809 0.444) 2.377 2.862 ( 2.191 -0.809 0.444) 2.377 2.892 ( -3.301 0.310 -1.563) 3.666 2.892 ( 3.301 0.310 -1.563) 3.666 2.921 ( -2.303 0.686 0.889) 2.562 2.921 ( 2.303 0.686 0.889) 2.562 2.942 ( -2.988 0.134 -0.591) 3.049 2.942 ( 2.988 0.134 -0.591) 3.049 2.984 ( -2.043 -1.452 0.493) 2.555 2.984 ( 2.043 -1.452 0.493) 2.555 3.008 ( -2.750 -0.277 0.042) 2.764 3.008 ( 2.750 -0.277 0.042) 2.764 3.037 ( -2.309 -0.022 1.037) 2.531 3.037 ( 2.309 -0.022 1.037) 2.531 3.063 ( -1.610 -0.887 -0.403) 1.882 3.063 ( 1.610 -0.887 -0.403) 1.882 3.090 ( -2.603 -2.708 0.051) 3.757 3.090 ( 2.603 -2.708 0.051) 3.757 3.109 ( -2.711 -0.276 -0.436) 2.760 3.109 ( 2.711 -0.276 -0.436) 2.760 3.139 ( -0.145 -2.024 1.760) 2.686 3.139 ( 0.145 -2.024 1.760) 2.686 3.155 ( -0.693 -0.193 1.318) 1.501 3.155 ( 0.693 -0.193 1.318) 1.501 3.183 ( -2.851 1.239 0.594) 3.165 3.183 ( 2.851 1.239 0.594) 3.165 3.210 ( -0.742 -0.320 -2.186) 2.331 3.210 ( 0.742 -0.320 -2.186) 2.331 3.239 ( -1.180 -1.225 -0.297) 1.727 3.239 ( 1.180 -1.225 -0.297) 1.727 3.263 ( -0.449 -1.865 -1.470) 2.417 3.263 ( 0.449 -1.865 -1.470) 2.417 3.344 ( -0.482 -0.438 0.497) 0.819 3.344 ( 0.482 -0.438 0.497) 0.819 3.356 ( -1.313 -0.592 1.548) 2.114 3.356 ( 1.313 -0.592 1.548) 2.114 3.380 ( -2.082 1.298 -0.528) 2.509 3.380 ( 2.082 1.298 -0.528) 2.509 3.402 ( -1.082 -0.510 -0.466) 1.284 3.402 ( 1.082 -0.510 -0.466) 1.284 3.449 ( -2.258 3.619 0.357) 4.280 3.449 ( 2.258 3.619 0.357) 4.280 3.464 ( -2.279 1.030 -0.539) 2.558 3.464 ( 2.279 1.030 -0.539) 2.558 3.513 ( -1.829 1.193 1.733) 2.788 3.513 ( 1.829 1.193 1.733) 2.788 3.563 ( -1.090 2.709 -0.599) 2.981 3.563 ( 1.090 2.709 -0.599) 2.981 3.577 ( -1.466 0.222 0.775) 1.673 3.577 ( 1.466 0.222 0.775) 1.673 3.600 ( -1.872 0.709 -1.362) 2.421 3.600 ( 1.872 0.709 -1.362) 2.421 3.608 ( -0.741 -2.401 1.605) 2.982 3.608 ( 0.741 -2.401 1.605) 2.982 3.641 ( -1.342 -0.732 1.791) 2.355 3.641 ( 1.342 -0.732 1.791) 2.355 3.659 ( -2.110 -0.573 0.605) 2.269 3.659 ( 2.110 -0.573 0.605) 2.269 3.716 ( -1.492 -0.175 -0.387) 1.552 3.716 ( 1.492 -0.175 -0.387) 1.552 3.741 ( -2.047 0.079 -0.611) 2.138 3.741 ( 2.047 0.079 -0.611) 2.138 3.779 ( -2.613 1.075 -2.241) 3.606 3.779 ( 2.613 1.075 -2.241) 3.606 3.822 ( -1.507 4.124 0.621) 4.434 3.822 ( 1.507 4.124 0.621) 4.434 3.837 ( -0.579 3.582 -1.478) 3.918 3.837 ( 0.579 3.582 -1.478) 3.918 3.871 ( -0.355 1.798 0.599) 1.928 3.871 ( 0.355 1.798 0.599) 1.928 3.887 ( -1.295 2.874 -1.002) 3.308 3.887 ( 1.295 2.874 -1.002) 3.308 3.900 ( -0.534 2.003 0.932) 2.273 3.900 ( 0.534 2.003 0.932) 2.273 3.935 ( -1.225 3.838 -1.339) 4.245 3.935 ( 1.225 3.838 -1.339) 4.245 3.989 ( -0.929 -0.177 0.398) 1.026 3.989 ( 0.929 -0.177 0.398) 1.026 4.017 ( -1.419 1.659 -1.550) 2.677 4.017 ( 1.419 1.659 -1.550) 2.677 4.038 ( -0.976 0.623 0.649) 1.327 4.038 ( 0.976 0.623 0.649) 1.327 4.049 ( -0.352 1.390 0.059) 1.435 4.049 ( 0.352 1.390 0.059) 1.435 4.116 ( -1.682 -1.246 1.611) 2.642 4.116 ( 1.682 -1.246 1.611) 2.642 4.129 ( -2.168 -0.539 0.987) 2.443 4.129 ( 2.168 -0.539 0.987) 2.443 4.185 ( -1.408 -1.137 2.095) 2.768 4.185 ( 1.408 -1.137 2.095) 2.768 4.218 ( -2.467 -2.286 -0.356) 3.382 4.218 ( 2.467 -2.286 -0.356) 3.382 4.341 ( -2.670 -1.441 0.120) 3.036 4.341 ( 2.670 -1.441 0.120) 3.036 4.347 ( -2.196 -1.425 -0.389) 2.646 4.347 ( 2.196 -1.425 -0.389) 2.646 4.562 ( -3.604 0.560 0.479) 3.679 4.562 ( 3.604 0.560 0.479) 3.679 4.572 ( -5.071 0.883 -0.204) 5.152 4.572 ( 5.071 0.883 -0.204) 5.152 4.611 ( -1.589 -0.907 2.463) 3.068 4.611 ( 1.589 -0.907 2.463) 3.068 4.635 ( -0.445 -1.263 0.568) 1.455 4.635 ( 0.445 -1.263 0.568) 1.455 4.687 ( -1.672 0.762 0.770) 1.992 4.687 ( 1.672 0.762 0.770) 1.992 4.700 ( -0.764 0.461 0.252) 0.927 4.700 ( 0.764 0.461 0.252) 0.927 4.818 ( -0.876 -0.303 -1.556) 1.811 4.818 ( 0.876 -0.303 -1.556) 1.811 4.842 ( -0.744 -1.333 -4.184) 4.454 4.842 ( 0.744 -1.333 -4.184) 4.454 5.506 ( -0.598 0.263 0.947) 1.151 5.506 ( 0.598 0.263 0.947) 1.151 5.524 ( -0.497 0.141 -0.156) 0.540 5.524 ( 0.497 0.141 -0.156) 0.540 5.545 ( -0.514 -0.937 0.379) 1.134 5.545 ( 0.514 -0.937 0.379) 1.134 5.565 ( -0.093 -1.086 -0.843) 1.378 5.565 ( 0.093 -1.086 -0.843) 1.378 6.605 ( -1.185 2.092 0.765) 2.523 6.605 ( 1.185 2.092 0.765) 2.523 6.615 ( -2.182 2.182 -0.130) 3.089 6.615 ( 2.182 2.182 -0.130) 3.089 6.720 ( -1.671 0.869 2.043) 2.779 6.720 ( 1.671 0.869 2.043) 2.779 6.746 ( -1.086 1.708 0.348) 2.054 6.746 ( 1.086 1.708 0.348) 2.054 6.788 ( -1.276 -0.954 -0.376) 1.637 6.788 ( 1.276 -0.954 -0.376) 1.637 6.817 ( -0.271 -0.040 -1.779) 1.800 6.817 ( 0.271 -0.040 -1.779) 1.800 6.878 ( -0.109 -2.048 0.502) 2.111 6.878 ( 0.109 -2.048 0.502) 2.111 6.897 ( -1.337 -2.025 -0.615) 2.503 6.897 ( 1.337 -2.025 -0.615) 2.503 6.986 ( -1.356 -1.856 2.477) 3.379 6.986 ( 1.356 -1.856 2.477) 3.379 7.050 ( -1.346 -2.393 -3.135) 4.167 7.050 ( 1.346 -2.393 -3.135) 4.167 7.186 ( -2.023 1.243 1.124) 2.627 7.186 ( 2.023 1.243 1.124) 2.627 7.211 ( -2.707 0.371 -1.104) 2.947 7.211 ( 2.707 0.371 -1.104) 2.947 ======================= Grid point 35 (16/18) ======================= q-point: ( 0.00 -0.50 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 -5.266 6.683) 8.509 0.668 ( 0.000 5.266 6.683) 8.509 0.755 ( 0.000 -8.703 3.083) 9.233 0.755 ( 0.000 8.703 3.083) 9.233 0.877 ( 0.000 -2.979 -1.246) 3.229 0.877 ( 0.000 2.979 -1.246) 3.229 0.916 ( 0.000 -4.284 -5.546) 7.008 0.916 ( 0.000 4.284 -5.546) 7.008 1.145 ( 0.000 -3.481 2.427) 4.243 1.145 ( 0.000 3.481 2.427) 4.243 1.214 ( 0.000 -3.680 -1.332) 3.914 1.214 ( 0.000 3.680 -1.332) 3.914 1.286 ( 0.000 -2.019 -0.177) 2.026 1.286 ( 0.000 2.019 -0.177) 2.026 1.301 ( 0.000 -1.794 1.254) 2.189 1.301 ( 0.000 1.794 1.254) 2.189 1.370 ( 0.000 -10.141 1.404) 10.237 1.370 ( 0.000 10.141 1.404) 10.237 1.395 ( 0.000 -7.123 2.486) 7.544 1.395 ( 0.000 7.123 2.486) 7.544 1.475 ( 0.000 -5.661 -1.039) 5.755 1.475 ( 0.000 5.661 -1.039) 5.755 1.498 ( 0.000 -4.081 -2.780) 4.938 1.498 ( 0.000 4.081 -2.780) 4.938 1.568 ( 0.000 -2.206 1.406) 2.616 1.568 ( 0.000 2.206 1.406) 2.616 1.612 ( 0.000 -0.399 -2.256) 2.291 1.612 ( 0.000 0.399 -2.256) 2.291 1.657 ( 0.000 -0.343 -2.253) 2.279 1.657 ( 0.000 0.343 -2.253) 2.279 1.665 ( 0.000 -0.211 -3.365) 3.372 1.665 ( 0.000 0.211 -3.365) 3.372 1.759 ( 0.000 -0.369 2.390) 2.418 1.759 ( 0.000 0.369 2.390) 2.418 1.776 ( 0.000 -0.043 2.910) 2.910 1.776 ( 0.000 0.043 2.910) 2.910 1.799 ( 0.000 -2.296 1.324) 2.651 1.799 ( 0.000 2.296 1.324) 2.651 1.821 ( 0.000 -1.639 -2.600) 3.074 1.821 ( 0.000 1.639 -2.600) 3.074 1.833 ( 0.000 -2.188 -0.890) 2.362 1.833 ( 0.000 2.188 -0.890) 2.362 1.861 ( 0.000 -0.101 -2.177) 2.179 1.861 ( 0.000 0.101 -2.177) 2.179 1.906 ( 0.000 -1.751 1.467) 2.284 1.906 ( 0.000 1.751 1.467) 2.284 1.940 ( 0.000 -0.480 -0.916) 1.034 1.940 ( 0.000 0.480 -0.916) 1.034 1.962 ( 0.000 -1.672 4.277) 4.592 1.962 ( 0.000 1.672 4.277) 4.592 1.998 ( 0.000 -0.404 0.772) 0.872 1.998 ( 0.000 0.404 0.772) 0.872 2.041 ( 0.000 -2.246 -0.399) 2.281 2.041 ( 0.000 2.246 -0.399) 2.281 2.061 ( 0.000 -1.948 -0.627) 2.046 2.061 ( 0.000 1.948 -0.627) 2.046 2.118 ( 0.000 -1.567 -0.841) 1.778 2.118 ( 0.000 1.567 -0.841) 1.778 2.163 ( 0.000 -1.413 -3.889) 4.137 2.163 ( 0.000 1.413 -3.889) 4.137 2.253 ( 0.000 -2.240 -0.017) 2.240 2.253 ( 0.000 2.240 -0.017) 2.240 2.282 ( 0.000 -1.117 -1.936) 2.235 2.282 ( 0.000 1.117 -1.936) 2.235 2.345 ( 0.000 -2.032 2.486) 3.211 2.345 ( 0.000 2.032 2.486) 3.211 2.369 ( 0.000 -1.110 0.629) 1.276 2.369 ( 0.000 1.110 0.629) 1.276 2.398 ( 0.000 -0.262 0.395) 0.474 2.398 ( 0.000 0.262 0.395) 0.474 2.419 ( 0.000 -1.829 -1.243) 2.211 2.419 ( 0.000 1.829 -1.243) 2.211 2.481 ( 0.000 -0.999 1.936) 2.178 2.481 ( 0.000 0.999 1.936) 2.178 2.545 ( 0.000 -1.574 1.679) 2.302 2.545 ( 0.000 1.574 1.679) 2.302 2.551 ( 0.000 -2.475 -0.599) 2.546 2.551 ( 0.000 2.475 -0.599) 2.546 2.564 ( 0.000 -2.759 0.550) 2.813 2.564 ( 0.000 2.759 0.550) 2.813 2.574 ( 0.000 -0.957 -1.505) 1.783 2.574 ( 0.000 0.957 -1.505) 1.783 2.620 ( 0.000 -1.938 -1.913) 2.723 2.620 ( 0.000 1.938 -1.913) 2.723 2.689 ( 0.000 -1.507 3.218) 3.554 2.689 ( 0.000 1.507 3.218) 3.554 2.704 ( 0.000 -4.357 1.611) 4.645 2.704 ( 0.000 4.357 1.611) 4.645 2.730 ( 0.000 -1.537 0.290) 1.564 2.730 ( 0.000 1.537 0.290) 1.564 2.759 ( 0.000 -1.291 -1.293) 1.827 2.759 ( 0.000 1.291 -1.293) 1.827 2.770 ( 0.000 -0.751 1.540) 1.713 2.770 ( 0.000 0.751 1.540) 1.713 2.805 ( 0.000 -1.362 0.081) 1.365 2.805 ( 0.000 1.362 0.081) 1.365 2.854 ( 0.000 -0.602 -0.642) 0.880 2.854 ( 0.000 0.602 -0.642) 0.880 2.892 ( 0.000 -1.238 -2.758) 3.023 2.892 ( 0.000 1.238 -2.758) 3.023 2.930 ( 0.000 -0.874 0.803) 1.187 2.930 ( 0.000 0.874 0.803) 1.187 2.946 ( 0.000 -0.571 -0.490) 0.752 2.946 ( 0.000 0.571 -0.490) 0.752 2.968 ( 0.000 -0.340 1.055) 1.109 2.968 ( 0.000 0.340 1.055) 1.109 3.016 ( 0.000 -1.484 -1.046) 1.816 3.016 ( 0.000 1.484 -1.046) 1.816 3.053 ( 0.000 -0.418 -0.031) 0.419 3.053 ( 0.000 0.418 -0.031) 0.419 3.061 ( 0.000 -0.965 -1.845) 2.082 3.061 ( 0.000 0.965 -1.845) 2.082 3.121 ( 0.000 -2.216 -1.180) 2.511 3.121 ( 0.000 2.216 -1.180) 2.511 3.126 ( 0.000 -1.374 2.675) 3.007 3.126 ( 0.000 1.374 2.675) 3.007 3.140 ( 0.000 -0.350 -1.560) 1.599 3.140 ( 0.000 0.350 -1.560) 1.599 3.173 ( 0.000 -1.541 -0.433) 1.601 3.173 ( 0.000 1.541 -0.433) 1.601 3.211 ( 0.000 -1.794 3.104) 3.585 3.211 ( 0.000 1.794 3.104) 3.585 3.264 ( 0.000 -1.218 0.499) 1.316 3.264 ( 0.000 1.218 0.499) 1.316 3.278 ( 0.000 -0.881 0.551) 1.039 3.278 ( 0.000 0.881 0.551) 1.039 3.292 ( 0.000 -1.653 -1.024) 1.945 3.292 ( 0.000 1.653 -1.024) 1.945 3.304 ( 0.000 -0.821 -0.695) 1.076 3.304 ( 0.000 0.821 -0.695) 1.076 3.342 ( 0.000 -0.749 -2.874) 2.970 3.342 ( 0.000 0.749 -2.874) 2.970 3.353 ( 0.000 -2.347 1.091) 2.588 3.353 ( 0.000 2.347 1.091) 2.588 3.393 ( 0.000 -0.086 -1.700) 1.702 3.393 ( 0.000 0.086 -1.700) 1.702 3.437 ( 0.000 -2.330 2.733) 3.592 3.437 ( 0.000 2.330 2.733) 3.592 3.449 ( 0.000 -0.595 1.098) 1.249 3.449 ( 0.000 0.595 1.098) 1.249 3.488 ( 0.000 -0.052 -1.517) 1.518 3.488 ( 0.000 0.052 -1.517) 1.518 3.501 ( 0.000 -0.663 -1.212) 1.381 3.501 ( 0.000 0.663 -1.212) 1.381 3.536 ( 0.000 -1.366 0.383) 1.419 3.536 ( 0.000 1.366 0.383) 1.419 3.565 ( 0.000 -0.498 -1.529) 1.608 3.565 ( 0.000 0.498 -1.529) 1.608 3.654 ( 0.000 -0.131 3.624) 3.626 3.654 ( 0.000 0.131 3.624) 3.626 3.704 ( 0.000 -0.857 2.909) 3.032 3.704 ( 0.000 0.857 2.909) 3.032 3.711 ( 0.000 -1.475 -0.533) 1.568 3.711 ( 0.000 1.475 -0.533) 1.568 3.749 ( 0.000 -0.543 3.971) 4.008 3.749 ( 0.000 0.543 3.971) 4.008 3.778 ( 0.000 -1.804 -2.139) 2.798 3.778 ( 0.000 1.804 -2.139) 2.798 3.804 ( 0.000 -1.449 -0.650) 1.588 3.804 ( 0.000 1.449 -0.650) 1.588 3.831 ( 0.000 -2.481 1.679) 2.996 3.831 ( 0.000 2.481 1.679) 2.996 3.866 ( 0.000 -3.282 -1.825) 3.755 3.866 ( 0.000 3.282 -1.825) 3.755 3.883 ( 0.000 -0.375 0.692) 0.787 3.883 ( 0.000 0.375 0.692) 0.787 3.921 ( 0.000 -1.246 -0.671) 1.415 3.921 ( 0.000 1.246 -0.671) 1.415 3.959 ( 0.000 -1.153 -0.068) 1.155 3.959 ( 0.000 1.153 -0.068) 1.155 3.967 ( 0.000 -2.437 0.257) 2.451 3.967 ( 0.000 2.437 0.257) 2.451 3.987 ( 0.000 -1.077 2.411) 2.641 3.987 ( 0.000 1.077 2.411) 2.641 3.992 ( 0.000 -2.723 -0.129) 2.726 3.992 ( 0.000 2.723 -0.129) 2.726 4.019 ( 0.000 -0.229 -3.664) 3.671 4.019 ( 0.000 0.229 -3.664) 3.671 4.032 ( 0.000 -0.824 -2.816) 2.934 4.032 ( 0.000 0.824 -2.816) 2.934 4.045 ( 0.000 -2.114 1.751) 2.745 4.045 ( 0.000 2.114 1.751) 2.745 4.085 ( 0.000 -4.574 -2.669) 5.295 4.085 ( 0.000 4.574 -2.669) 5.295 4.179 ( 0.000 -1.324 1.454) 1.967 4.179 ( 0.000 1.324 1.454) 1.967 4.219 ( 0.000 -0.837 -2.190) 2.344 4.219 ( 0.000 0.837 -2.190) 2.344 4.288 ( 0.000 -0.752 1.329) 1.527 4.288 ( 0.000 0.752 1.329) 1.527 4.347 ( 0.000 -2.194 -2.821) 3.573 4.347 ( 0.000 2.194 -2.821) 3.573 4.479 ( 0.000 -0.487 0.594) 0.768 4.479 ( 0.000 0.487 0.594) 0.768 4.496 ( 0.000 -0.557 -0.671) 0.872 4.496 ( 0.000 0.557 -0.671) 0.872 4.665 ( 0.000 -2.116 1.543) 2.618 4.665 ( 0.000 2.116 1.543) 2.618 4.691 ( 0.000 -0.912 1.081) 1.414 4.691 ( 0.000 0.912 1.081) 1.414 4.714 ( 0.000 -0.174 0.303) 0.349 4.714 ( 0.000 0.174 0.303) 0.349 4.734 ( 0.000 -0.505 -0.264) 0.570 4.734 ( 0.000 0.505 -0.264) 0.570 4.801 ( 0.000 -1.143 0.829) 1.412 4.801 ( 0.000 1.143 0.829) 1.412 4.816 ( 0.000 -0.604 -0.668) 0.901 4.816 ( 0.000 0.604 -0.668) 0.901 5.507 ( 0.000 -0.768 0.963) 1.231 5.507 ( 0.000 0.768 0.963) 1.231 5.526 ( 0.000 -0.020 1.357) 1.357 5.526 ( 0.000 0.020 1.357) 1.357 5.532 ( 0.000 -1.031 -1.028) 1.456 5.532 ( 0.000 1.031 -1.028) 1.456 5.552 ( 0.000 -0.097 -0.808) 0.814 5.552 ( 0.000 0.097 -0.808) 0.814 6.576 ( 0.000 -1.232 1.156) 1.689 6.576 ( 0.000 1.232 1.156) 1.689 6.579 ( 0.000 -1.244 0.556) 1.363 6.579 ( 0.000 1.244 0.556) 1.363 6.739 ( 0.000 -1.235 1.730) 2.125 6.739 ( 0.000 1.235 1.730) 2.125 6.775 ( 0.000 -1.479 -0.998) 1.784 6.775 ( 0.000 1.479 -0.998) 1.784 6.785 ( 0.000 -1.420 0.955) 1.711 6.785 ( 0.000 1.420 0.955) 1.711 6.799 ( 0.000 -1.299 0.271) 1.327 6.799 ( 0.000 1.299 0.271) 1.327 6.848 ( 0.000 -3.276 -0.610) 3.332 6.848 ( 0.000 3.276 -0.610) 3.332 6.867 ( 0.000 -3.736 -1.917) 4.199 6.867 ( 0.000 3.736 -1.917) 4.199 6.945 ( 0.000 -0.895 3.235) 3.356 6.945 ( 0.000 0.895 3.235) 3.356 7.021 ( 0.000 -1.884 -3.331) 3.827 7.021 ( 0.000 1.884 -3.331) 3.827 7.275 ( 0.000 -4.184 0.032) 4.184 7.275 ( 0.000 4.184 0.032) 4.184 7.283 ( 0.000 -4.237 -0.520) 4.269 7.283 ( 0.000 4.237 -0.520) 4.269 ======================= Grid point 37 (17/18) ======================= q-point: ( 0.25 -0.50 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 6.645 -7.366 5.289) 11.242 0.739 ( 6.645 7.366 5.289) 11.242 0.807 ( 5.131 -10.190 2.087) 11.598 0.807 ( 5.131 10.190 2.087) 11.598 0.949 ( 4.933 -5.219 -1.992) 7.452 0.949 ( 4.933 5.219 -1.992) 7.452 0.958 ( 3.915 -4.942 -3.888) 7.407 0.958 ( 3.915 4.942 -3.888) 7.407 1.093 ( -4.164 -3.690 3.008) 6.325 1.093 ( -4.164 3.690 3.008) 6.325 1.158 ( -6.110 -2.247 -1.429) 6.665 1.158 ( -6.110 2.247 -1.429) 6.665 1.230 ( -5.880 -3.527 -0.699) 6.892 1.230 ( -5.880 3.527 -0.699) 6.892 1.271 ( -5.124 -3.804 -2.449) 6.835 1.271 ( -5.124 3.804 -2.449) 6.835 1.378 ( 4.718 -8.865 -0.474) 10.054 1.378 ( 4.718 8.865 -0.474) 10.054 1.395 ( 0.158 -2.328 -1.941) 3.035 1.395 ( 0.158 2.328 -1.941) 3.035 1.464 ( 3.492 -3.894 6.050) 7.997 1.464 ( 3.492 3.894 6.050) 7.997 1.533 ( 1.068 -3.781 0.557) 3.969 1.533 ( 1.068 3.781 0.557) 3.969 1.579 ( 0.797 -2.805 2.728) 3.994 1.579 ( 0.797 2.805 2.728) 3.994 1.622 ( -0.645 -0.879 -0.997) 1.477 1.622 ( -0.645 0.879 -0.997) 1.477 1.640 ( -0.500 -0.600 -1.068) 1.323 1.640 ( -0.500 0.600 -1.068) 1.323 1.665 ( -2.134 -0.681 -2.270) 3.190 1.665 ( -2.134 0.681 -2.270) 3.190 1.737 ( -1.828 -1.857 1.991) 3.280 1.737 ( -1.828 1.857 1.991) 3.280 1.765 ( -2.522 -1.221 1.235) 3.063 1.765 ( -2.522 1.221 1.235) 3.063 1.800 ( 1.125 -1.926 0.160) 2.236 1.800 ( 1.125 1.926 0.160) 2.236 1.813 ( -0.236 -1.402 1.421) 2.010 1.813 ( -0.236 1.402 1.421) 2.010 1.844 ( -0.281 -0.974 -0.180) 1.030 1.844 ( -0.281 0.974 -0.180) 1.030 1.875 ( 1.898 -0.605 -4.111) 4.568 1.875 ( 1.898 0.605 -4.111) 4.568 1.900 ( -0.635 -0.454 0.386) 0.871 1.900 ( -0.635 0.454 0.386) 0.871 1.917 ( -0.395 -0.219 -1.347) 1.421 1.917 ( -0.395 0.219 -1.347) 1.421 1.955 ( -0.116 -2.057 1.031) 2.304 1.955 ( -0.116 2.057 1.031) 2.304 2.005 ( 0.149 -2.799 -2.096) 3.500 2.005 ( 0.149 2.799 -2.096) 3.500 2.044 ( 0.105 -0.175 0.640) 0.672 2.044 ( 0.105 0.175 0.640) 0.672 2.066 ( 0.459 -1.284 -0.481) 1.446 2.066 ( 0.459 1.284 -0.481) 1.446 2.140 ( 1.530 -0.181 0.735) 1.707 2.140 ( 1.530 0.181 0.735) 1.707 2.188 ( 1.375 -1.306 -2.523) 3.156 2.188 ( 1.375 1.306 -2.523) 3.156 2.230 ( -1.352 -0.803 1.243) 2.005 2.230 ( -1.352 0.803 1.243) 2.005 2.267 ( -1.172 -0.771 -1.475) 2.036 2.267 ( -1.172 0.771 -1.475) 2.036 2.320 ( -1.073 -2.531 1.734) 3.250 2.320 ( -1.073 2.531 1.734) 3.250 2.362 ( -0.790 -2.020 -0.864) 2.335 2.362 ( -0.790 2.020 -0.864) 2.335 2.410 ( -0.903 -0.649 1.985) 2.275 2.410 ( -0.903 0.649 1.985) 2.275 2.449 ( 1.721 -1.790 -0.694) 2.579 2.449 ( 1.721 1.790 -0.694) 2.579 2.470 ( 0.285 -1.083 1.016) 1.512 2.470 ( 0.285 1.083 1.016) 1.512 2.513 ( -1.815 -0.120 0.689) 1.945 2.513 ( -1.815 0.120 0.689) 1.945 2.522 ( -1.927 -1.287 -1.591) 2.811 2.522 ( -1.927 1.287 -1.591) 2.811 2.558 ( -2.938 -2.673 -1.688) 4.316 2.558 ( -2.938 2.673 -1.688) 4.316 2.601 ( 2.214 -0.467 0.701) 2.369 2.601 ( 2.214 0.467 0.701) 2.369 2.626 ( 1.220 -0.904 -0.577) 1.625 2.626 ( 1.220 0.904 -0.577) 1.625 2.678 ( -0.391 -0.591 1.325) 1.503 2.678 ( -0.391 0.591 1.325) 1.503 2.687 ( -1.693 -1.030 1.606) 2.551 2.687 ( -1.693 1.030 1.606) 2.551 2.739 ( 1.380 -0.682 -0.763) 1.718 2.739 ( 1.380 0.682 -0.763) 1.718 2.767 ( 1.259 -1.921 -1.204) 2.593 2.767 ( 1.259 1.921 -1.204) 2.593 2.795 ( 1.867 -3.245 0.883) 3.847 2.795 ( 1.867 3.245 0.883) 3.847 2.821 ( 1.064 -1.094 -0.447) 1.590 2.821 ( 1.064 1.094 -0.447) 1.590 2.852 ( -0.428 -1.565 -0.068) 1.624 2.852 ( -0.428 1.565 -0.068) 1.624 2.867 ( -1.870 -1.114 -1.450) 2.616 2.867 ( -1.870 1.114 -1.450) 2.616 2.916 ( 0.378 -1.045 -0.204) 1.129 2.916 ( 0.378 1.045 -0.204) 1.129 2.948 ( 0.763 -0.434 -0.702) 1.124 2.948 ( 0.763 0.434 -0.702) 1.124 2.972 ( 0.990 -1.637 1.154) 2.234 2.972 ( 0.990 1.637 1.154) 2.234 3.024 ( -0.534 -2.708 0.115) 2.763 3.024 ( -0.534 2.708 0.115) 2.763 3.032 ( -2.054 -1.682 -0.145) 2.659 3.032 ( -2.054 1.682 -0.145) 2.659 3.060 ( -0.044 -2.770 -0.840) 2.895 3.060 ( -0.044 2.770 -0.840) 2.895 3.095 ( -1.944 -0.948 1.749) 2.781 3.095 ( -1.944 0.948 1.749) 2.781 3.130 ( -1.473 -2.017 -0.014) 2.497 3.130 ( -1.473 2.017 -0.014) 2.497 3.135 ( -0.126 -1.287 -1.417) 1.918 3.135 ( -0.126 1.287 -1.417) 1.918 3.162 ( -0.190 -1.003 -1.641) 1.933 3.162 ( -0.190 1.003 -1.641) 1.933 3.192 ( -1.804 -2.039 1.350) 3.039 3.192 ( -1.804 2.039 1.350) 3.039 3.231 ( -1.714 -1.330 -0.218) 2.181 3.231 ( -1.714 1.330 -0.218) 2.181 3.254 ( -1.588 -0.439 1.229) 2.055 3.254 ( -1.588 0.439 1.229) 2.055 3.289 ( -3.343 -1.294 0.116) 3.586 3.289 ( -3.343 1.294 0.116) 3.586 3.322 ( 1.411 -1.025 0.831) 1.932 3.322 ( 1.411 1.025 0.831) 1.932 3.348 ( 0.139 -0.593 0.628) 0.875 3.348 ( 0.139 0.593 0.628) 0.875 3.360 ( 3.203 -1.119 -0.995) 3.536 3.360 ( 3.203 1.119 -0.995) 3.536 3.396 ( -0.940 -0.662 -2.466) 2.721 3.396 ( -0.940 0.662 -2.466) 2.721 3.434 ( 0.757 -2.124 2.144) 3.111 3.434 ( 0.757 2.124 2.144) 3.111 3.469 ( 2.368 -1.490 -0.656) 2.874 3.469 ( 2.368 1.490 -0.656) 2.874 3.513 ( 3.456 -0.710 0.771) 3.612 3.513 ( 3.456 0.710 0.771) 3.612 3.540 ( 1.157 -1.420 -1.160) 2.169 3.540 ( 1.157 1.420 -1.160) 2.169 3.553 ( 2.173 -0.505 1.563) 2.724 3.553 ( 2.173 0.505 1.563) 2.724 3.593 ( 1.099 -1.081 -1.032) 1.856 3.593 ( 1.099 1.081 -1.032) 1.856 3.633 ( -2.335 -0.476 2.657) 3.569 3.633 ( -2.335 0.476 2.657) 3.569 3.659 ( -2.149 -0.108 0.975) 2.362 3.659 ( -2.149 0.108 0.975) 2.362 3.703 ( -3.320 -1.882 -0.359) 3.833 3.703 ( -3.320 1.882 -0.359) 3.833 3.727 ( -1.391 -2.109 1.851) 3.132 3.727 ( -1.391 2.109 1.851) 3.132 3.748 ( -0.588 -0.706 -1.905) 2.114 3.748 ( -0.588 0.706 -1.905) 2.114 3.805 ( -0.617 -2.135 -2.158) 3.098 3.805 ( -0.617 2.135 -2.158) 3.098 3.838 ( 0.989 -0.918 1.216) 1.816 3.838 ( 0.989 0.918 1.216) 1.816 3.875 ( -0.058 -0.843 -0.753) 1.132 3.875 ( -0.058 0.843 -0.753) 1.132 3.893 ( 1.502 -0.324 0.962) 1.813 3.893 ( 1.502 0.324 0.962) 1.813 3.921 ( 0.427 -1.466 -0.534) 1.617 3.921 ( 0.427 1.466 -0.534) 1.617 3.947 ( -0.749 -0.674 0.317) 1.056 3.947 ( -0.749 0.674 0.317) 1.056 3.967 ( -0.855 -2.220 -0.270) 2.394 3.967 ( -0.855 2.220 -0.270) 2.394 3.997 ( 0.527 -1.089 0.756) 1.427 3.997 ( 0.527 1.089 0.756) 1.427 4.011 ( 1.126 -1.172 -0.122) 1.630 4.011 ( 1.126 1.172 -0.122) 1.630 4.034 ( 1.281 -2.084 -0.655) 2.532 4.034 ( 1.281 2.084 -0.655) 2.532 4.051 ( 2.924 -1.038 -0.379) 3.126 4.051 ( 2.924 1.038 -0.379) 3.126 4.076 ( 2.065 -1.195 -0.220) 2.396 4.076 ( 2.065 1.195 -0.220) 2.396 4.099 ( 0.863 -4.114 -1.609) 4.501 4.099 ( 0.863 4.114 -1.609) 4.501 4.187 ( -0.346 -1.555 0.980) 1.870 4.187 ( -0.346 1.555 0.980) 1.870 4.203 ( -1.199 -1.009 0.034) 1.567 4.203 ( -1.199 1.009 0.034) 1.567 4.286 ( 0.821 -1.115 2.076) 2.495 4.286 ( 0.821 1.115 2.076) 2.495 4.341 ( -0.038 -1.646 -2.006) 2.595 4.341 ( -0.038 1.646 -2.006) 2.595 4.518 ( 2.459 -1.197 0.355) 2.757 4.518 ( 2.459 1.197 0.355) 2.757 4.531 ( 3.129 -2.310 -0.898) 3.992 4.531 ( 3.129 2.310 -0.898) 3.992 4.653 ( -2.382 -0.587 2.980) 3.860 4.653 ( -2.382 0.587 2.980) 3.860 4.671 ( -0.993 -1.358 2.093) 2.686 4.671 ( -0.993 1.358 2.093) 2.686 4.695 ( -2.620 -0.928 -0.589) 2.841 4.695 ( -2.620 0.928 -0.589) 2.841 4.714 ( 0.005 -1.545 -1.067) 1.878 4.714 ( 0.005 1.545 -1.067) 1.878 4.808 ( 0.351 -0.669 -1.090) 1.326 4.808 ( 0.351 0.669 -1.090) 1.326 4.824 ( 0.443 -0.567 -1.780) 1.920 4.824 ( 0.443 0.567 -1.780) 1.920 5.510 ( 0.280 -0.882 0.993) 1.358 5.510 ( 0.280 0.882 0.993) 1.358 5.523 ( -0.223 -0.292 1.171) 1.227 5.523 ( -0.223 0.292 1.171) 1.227 5.536 ( 0.287 -0.985 -0.919) 1.377 5.536 ( 0.287 0.985 -0.919) 1.377 5.549 ( -0.236 -0.377 -0.843) 0.953 5.549 ( -0.236 0.377 -0.843) 0.953 6.601 ( 2.345 -1.127 1.166) 2.852 6.601 ( 2.345 1.127 1.166) 2.852 6.612 ( 2.551 -1.762 0.246) 3.111 6.612 ( 2.551 1.762 0.246) 3.111 6.739 ( -0.368 -1.099 1.143) 1.627 6.739 ( -0.368 1.099 1.143) 1.627 6.767 ( -1.249 -1.334 -0.811) 1.999 6.767 ( -1.249 1.334 -0.811) 1.999 6.793 ( 1.178 -1.429 1.383) 2.311 6.793 ( 1.178 1.429 1.383) 2.311 6.809 ( 1.051 -2.337 0.330) 2.583 6.809 ( 1.051 2.337 0.330) 2.583 6.840 ( -0.595 -2.872 -0.190) 2.939 6.840 ( -0.595 2.872 -0.190) 2.939 6.861 ( -0.591 -2.057 -1.164) 2.436 6.861 ( -0.591 2.057 -1.164) 2.436 6.961 ( 1.570 -1.360 1.673) 2.668 6.961 ( 1.570 1.360 1.673) 2.668 7.017 ( -0.447 -2.154 -2.719) 3.498 7.017 ( -0.447 2.154 -2.719) 3.498 7.240 ( -2.781 -2.572 0.034) 3.788 7.240 ( -2.781 2.572 0.034) 3.788 7.249 ( -2.851 -3.110 -0.641) 4.267 7.249 ( -2.851 3.110 -0.641) 4.267 ======================= Grid point 39 (18/18) ======================= q-point: (-0.50 -0.50 0.33) 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -4.276 -6.339 3.409) 8.372 0.891 ( 3.739 -6.254 3.409) 8.045 0.891 ( -3.739 6.254 3.409) 8.045 0.891 ( 4.276 6.339 3.409) 8.372 0.959 ( -1.870 -3.662 -1.070) 4.249 0.959 ( 0.171 -3.542 -1.070) 3.704 0.959 ( -0.171 3.542 -1.070) 3.704 0.959 ( 1.870 3.662 -1.070) 4.249 1.081 ( -0.816 -7.197 0.390) 7.254 1.081 ( 0.707 -7.194 0.390) 7.240 1.081 ( -0.707 7.194 0.390) 7.240 1.081 ( 0.816 7.197 0.390) 7.254 1.161 ( -1.319 -5.521 -5.197) 7.696 1.161 ( 0.987 -5.503 -5.197) 7.634 1.161 ( -0.987 5.503 -5.197) 7.634 1.161 ( 1.319 5.521 -5.197) 7.696 1.443 ( -2.824 -3.526 2.751) 5.289 1.443 ( 2.371 -3.441 2.751) 5.003 1.443 ( -2.371 3.441 2.751) 5.003 1.443 ( 2.824 3.526 2.751) 5.289 1.534 ( -3.988 -0.599 2.136) 4.564 1.534 ( -3.900 0.430 2.136) 4.468 1.534 ( 3.900 -0.430 2.136) 4.468 1.534 ( 3.988 0.599 2.136) 4.564 1.575 ( -2.716 -5.726 -0.758) 6.383 1.575 ( 2.692 -5.724 -0.758) 6.370 1.575 ( -2.692 5.724 -0.758) 6.370 1.575 ( 2.716 5.726 -0.758) 6.383 1.633 ( -1.233 -0.918 -0.845) 1.754 1.633 ( 0.109 -0.683 -0.845) 1.092 1.633 ( -0.109 0.683 -0.845) 1.092 1.633 ( 1.233 0.918 -0.845) 1.754 1.737 ( -2.551 -1.695 1.671) 3.489 1.737 ( 2.550 -1.695 1.671) 3.488 1.737 ( -2.550 1.695 1.671) 3.488 1.737 ( 2.551 1.695 1.671) 3.489 1.811 ( -1.231 -2.572 1.280) 3.125 1.811 ( 0.967 -2.543 1.280) 3.007 1.811 ( -0.967 2.543 1.280) 3.007 1.811 ( 1.231 2.572 1.280) 3.125 1.840 ( -0.780 -1.413 0.989) 1.893 1.840 ( 0.003 -1.359 0.989) 1.680 1.840 ( -0.003 1.359 0.989) 1.680 1.840 ( 0.780 1.413 0.989) 1.893 1.916 ( -1.045 -3.149 -0.856) 3.427 1.916 ( 1.031 -3.148 -0.856) 3.421 1.916 ( -1.031 3.148 -0.856) 3.421 1.916 ( 1.045 3.149 -0.856) 3.427 1.991 ( -1.966 -1.776 -2.210) 3.450 1.991 ( 0.557 -1.505 -2.210) 2.731 1.991 ( -0.557 1.505 -2.210) 2.731 1.991 ( 1.966 1.776 -2.210) 3.450 2.051 ( -1.635 -1.678 -1.269) 2.664 2.051 ( 1.633 -1.677 -1.269) 2.663 2.051 ( -1.633 1.677 -1.269) 2.663 2.051 ( 1.635 1.678 -1.269) 2.664 2.184 ( -2.783 -0.421 1.114) 3.027 2.184 ( -2.768 0.395 1.114) 3.010 2.184 ( 2.768 -0.395 1.114) 3.010 2.184 ( 2.783 0.421 1.114) 3.027 2.232 ( -2.217 -1.044 -2.252) 3.328 2.232 ( -1.078 -0.391 -2.252) 2.527 2.232 ( 1.078 0.391 -2.252) 2.527 2.232 ( 2.217 1.044 -2.252) 3.328 2.329 ( -1.776 -1.314 2.604) 3.415 2.329 ( -0.709 -1.031 2.604) 2.889 2.329 ( 0.709 1.031 2.604) 2.889 2.329 ( 1.776 1.314 2.604) 3.415 2.427 ( -2.704 -1.284 -0.325) 3.011 2.427 ( -0.857 0.061 -0.325) 0.918 2.427 ( 0.857 -0.061 -0.325) 0.918 2.427 ( 2.704 1.284 -0.325) 3.011 2.486 ( -0.327 -1.065 -1.189) 1.630 2.486 ( 0.215 -1.058 -1.189) 1.606 2.486 ( -0.215 1.058 -1.189) 1.606 2.486 ( 0.327 1.065 -1.189) 1.630 2.509 ( -1.643 -0.294 -2.365) 2.895 2.509 ( -1.536 -0.032 -2.365) 2.820 2.509 ( 1.536 0.032 -2.365) 2.820 2.509 ( 1.643 0.294 -2.365) 2.895 2.638 ( -0.785 -0.503 1.504) 1.769 2.638 ( -0.369 -0.365 1.504) 1.591 2.638 ( 0.369 0.365 1.504) 1.591 2.638 ( 0.785 0.503 1.504) 1.769 2.680 ( -2.187 -1.058 -1.221) 2.719 2.680 ( -0.845 -0.322 -1.221) 1.519 2.680 ( 0.845 0.322 -1.221) 1.519 2.680 ( 2.187 1.058 -1.221) 2.719 2.747 ( -1.528 -2.354 3.229) 4.278 2.747 ( 1.371 -2.330 3.229) 4.211 2.747 ( -1.371 2.330 3.229) 4.211 2.747 ( 1.528 2.354 3.229) 4.278 2.813 ( -1.398 -0.337 -2.394) 2.792 2.813 ( -1.230 0.054 -2.394) 2.692 2.813 ( 1.230 -0.054 -2.394) 2.692 2.813 ( 1.398 0.337 -2.394) 2.792 2.891 ( -2.125 -2.053 0.961) 3.108 2.891 ( 1.840 -1.983 0.961) 2.871 2.891 ( -1.840 1.983 0.961) 2.871 2.891 ( 2.125 2.053 0.961) 3.108 2.938 ( -2.871 -1.084 -1.481) 3.407 2.938 ( -1.893 0.103 -1.481) 2.406 2.938 ( 1.893 -0.103 -1.481) 2.406 2.938 ( 2.871 1.084 -1.481) 3.407 2.993 ( -1.831 -2.375 -0.100) 3.001 2.993 ( 1.758 -2.361 -0.100) 2.945 2.993 ( -1.758 2.361 -0.100) 2.945 2.993 ( 1.831 2.375 -0.100) 3.001 3.019 ( -2.966 -1.727 -0.544) 3.475 3.019 ( 0.937 -1.002 -0.544) 1.475 3.019 ( -0.937 1.002 -0.544) 1.475 3.019 ( 2.966 1.727 -0.544) 3.475 3.102 ( -2.693 -1.199 1.841) 3.475 3.102 ( -1.665 -0.564 1.841) 2.545 3.102 ( 1.665 0.564 1.841) 2.545 3.102 ( 2.693 1.199 1.841) 3.475 3.134 ( -0.542 -1.994 -1.111) 2.347 3.134 ( 0.514 -1.993 -1.111) 2.339 3.134 ( -0.514 1.993 -1.111) 2.339 3.134 ( 0.542 1.994 -1.111) 2.347 3.202 ( -2.444 -1.122 1.101) 2.906 3.202 ( -2.272 1.028 1.101) 2.726 3.202 ( 2.272 -1.028 1.101) 2.726 3.202 ( 2.444 1.122 1.101) 2.906 3.236 ( -1.829 -0.828 -1.479) 2.493 3.236 ( -0.867 0.191 -1.479) 1.725 3.236 ( 0.867 -0.191 -1.479) 1.725 3.236 ( 1.829 0.828 -1.479) 2.493 3.341 ( -1.025 -0.408 2.138) 2.406 3.341 ( -0.645 -0.089 2.138) 2.235 3.341 ( 0.645 0.089 2.138) 2.235 3.341 ( 1.025 0.408 2.138) 2.406 3.390 ( -0.302 -0.496 -1.242) 1.371 3.390 ( 0.251 -0.489 -1.242) 1.358 3.390 ( -0.251 0.489 -1.242) 1.358 3.390 ( 0.302 0.496 -1.242) 1.371 3.496 ( -4.084 -2.039 2.619) 5.263 3.496 ( -1.369 -0.674 2.619) 3.031 3.496 ( 1.369 0.674 2.619) 3.031 3.496 ( 4.084 2.039 2.619) 5.263 3.538 ( -2.046 -2.960 -0.417) 3.622 3.538 ( 0.779 -2.805 -0.417) 2.941 3.538 ( -0.779 2.805 -0.417) 2.941 3.538 ( 2.046 2.960 -0.417) 3.622 3.588 ( -1.218 -0.632 0.220) 1.390 3.588 ( -0.488 -0.295 0.220) 0.612 3.588 ( 0.488 0.295 0.220) 0.612 3.588 ( 1.218 0.632 0.220) 1.390 3.618 ( -2.636 -1.356 -2.200) 3.692 3.618 ( 0.043 -0.321 -2.200) 2.224 3.618 ( -0.043 0.321 -2.200) 2.224 3.618 ( 2.636 1.356 -2.200) 3.692 3.687 ( -1.847 -2.650 2.417) 4.034 3.687 ( 1.143 -2.549 2.417) 3.694 3.687 ( -1.143 2.549 2.417) 3.694 3.687 ( 1.847 2.650 2.417) 4.034 3.766 ( -2.192 -1.792 -3.355) 4.390 3.766 ( 2.187 -1.791 -3.355) 4.387 3.766 ( -2.187 1.791 -3.355) 4.387 3.766 ( 2.192 1.792 -3.355) 4.390 3.865 ( -0.992 -0.195 0.590) 1.170 3.865 ( -0.914 -0.026 0.590) 1.088 3.865 ( 0.914 0.026 0.590) 1.088 3.865 ( 0.992 0.195 0.590) 1.170 3.923 ( -1.090 -0.580 1.170) 1.701 3.923 ( 0.514 -0.324 1.170) 1.318 3.923 ( -0.514 0.324 1.170) 1.318 3.923 ( 1.090 0.580 1.170) 1.701 3.947 ( -0.518 -2.814 -0.451) 2.896 3.947 ( 0.054 -2.802 -0.451) 2.839 3.947 ( -0.054 2.802 -0.451) 2.839 3.947 ( 0.518 2.814 -0.451) 2.896 4.011 ( -1.051 -1.993 -0.629) 2.340 4.011 ( 1.020 -1.989 -0.629) 2.322 4.011 ( -1.020 1.989 -0.629) 2.322 4.011 ( 1.051 1.993 -0.629) 2.340 4.080 ( -2.389 -2.420 0.965) 3.535 4.080 ( 2.389 -2.420 0.965) 3.535 4.080 ( -2.389 2.420 0.965) 3.535 4.080 ( 2.389 2.420 0.965) 3.535 4.097 ( -0.642 -2.537 -0.194) 2.624 4.097 ( 0.496 -2.529 -0.194) 2.585 4.097 ( -0.496 2.529 -0.194) 2.585 4.097 ( 0.642 2.537 -0.194) 2.624 4.181 ( -0.613 -0.992 0.934) 1.494 4.181 ( 0.217 -0.949 0.934) 1.349 4.181 ( -0.217 0.949 0.934) 1.349 4.181 ( 0.613 0.992 0.934) 1.494 4.323 ( -1.990 -0.298 -0.407) 2.053 4.323 ( -1.987 0.293 -0.407) 2.049 4.323 ( 1.987 -0.293 -0.407) 2.049 4.323 ( 1.990 0.298 -0.407) 2.053 4.576 ( -0.998 -0.665 0.622) 1.351 4.576 ( 0.403 -0.483 0.622) 0.885 4.576 ( -0.403 0.483 0.622) 0.885 4.576 ( 0.998 0.665 0.622) 1.351 4.610 ( -1.379 -1.028 0.888) 1.935 4.610 ( 1.113 -0.944 0.888) 1.708 4.610 ( -1.113 0.944 0.888) 1.708 4.610 ( 1.379 1.028 0.888) 1.935 4.701 ( -1.268 -0.440 0.837) 1.582 4.701 ( -1.220 0.404 0.837) 1.534 4.701 ( 1.220 -0.404 0.837) 1.534 4.701 ( 1.268 0.440 0.837) 1.582 4.820 ( -0.646 -0.650 -2.797) 2.943 4.820 ( 0.219 -0.574 -2.797) 2.863 4.820 ( -0.219 0.574 -2.797) 2.863 4.820 ( 0.646 0.650 -2.797) 2.943 5.517 ( -0.390 -0.826 1.106) 1.434 5.517 ( 0.380 -0.825 1.106) 1.431 5.517 ( -0.380 0.825 1.106) 1.431 5.517 ( 0.390 0.826 1.106) 1.434 5.543 ( -0.384 -0.862 -0.941) 1.333 5.543 ( 0.378 -0.861 -0.941) 1.330 5.543 ( -0.378 0.861 -0.941) 1.330 5.543 ( 0.384 0.862 -0.941) 1.333 6.641 ( -0.653 -0.522 0.774) 1.140 6.641 ( 0.636 -0.517 0.774) 1.127 6.641 ( -0.636 0.517 0.774) 1.127 6.641 ( 0.653 0.522 0.774) 1.140 6.737 ( -0.990 -1.336 -0.257) 1.683 6.737 ( 0.989 -1.336 -0.257) 1.682 6.737 ( -0.989 1.336 -0.257) 1.682 6.737 ( 0.990 1.336 -0.257) 1.683 6.819 ( -0.594 -2.960 1.319) 3.295 6.819 ( 0.475 -2.955 1.319) 3.270 6.819 ( -0.475 2.955 1.319) 3.270 6.819 ( 0.594 2.960 1.319) 3.295 6.842 ( -1.148 -2.095 -0.297) 2.407 6.842 ( 1.094 -2.088 -0.297) 2.376 6.842 ( -1.094 2.088 -0.297) 2.376 6.842 ( 1.148 2.095 -0.297) 2.407 6.998 ( -1.609 -2.233 -0.922) 2.903 6.998 ( 1.608 -2.233 -0.922) 2.902 6.998 ( -1.608 2.233 -0.922) 2.902 6.998 ( 1.609 2.233 -0.922) 2.903 7.207 ( -0.311 -0.703 -0.455) 0.894 7.207 ( 0.275 -0.700 -0.455) 0.879 7.207 ( -0.275 0.700 -0.455) 0.879 7.207 ( 0.311 0.703 -0.455) 0.894 =================== 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 3/11520 10.0 50.554 47.412 25.660 0.000 0.000 0.000 3/11520 20.0 8.682 8.371 4.071 0.000 0.000 0.000 3/11520 30.0 3.509 3.439 1.694 0.000 0.000 0.000 3/11520 40.0 2.023 2.004 1.002 0.000 0.000 0.000 3/11520 50.0 1.398 1.393 0.703 0.000 0.000 0.000 3/11520 60.0 1.069 1.069 0.542 0.000 0.000 0.000 3/11520 70.0 0.868 0.871 0.443 0.000 0.000 0.000 3/11520 80.0 0.734 0.737 0.376 0.000 0.000 0.000 3/11520 90.0 0.637 0.641 0.328 0.000 0.000 0.000 3/11520 100.0 0.565 0.569 0.291 0.000 0.000 0.000 3/11520 110.0 0.507 0.512 0.262 0.000 0.000 0.000 3/11520 120.0 0.461 0.466 0.239 0.000 0.000 0.000 3/11520 130.0 0.423 0.427 0.219 0.000 0.000 0.000 3/11520 140.0 0.391 0.395 0.203 0.000 0.000 0.000 3/11520 150.0 0.364 0.368 0.189 0.000 0.000 0.000 3/11520 160.0 0.340 0.344 0.177 0.000 0.000 0.000 3/11520 170.0 0.320 0.323 0.166 0.000 0.000 0.000 3/11520 180.0 0.301 0.305 0.156 0.000 0.000 0.000 3/11520 190.0 0.285 0.289 0.148 0.000 0.000 0.000 3/11520 200.0 0.271 0.274 0.141 0.000 0.000 0.000 3/11520 210.0 0.257 0.261 0.134 0.000 0.000 0.000 3/11520 220.0 0.246 0.249 0.128 0.000 0.000 0.000 3/11520 230.0 0.235 0.238 0.122 0.000 0.000 0.000 3/11520 240.0 0.225 0.228 0.117 0.000 0.000 0.000 3/11520 250.0 0.216 0.219 0.112 0.000 0.000 0.000 3/11520 260.0 0.207 0.211 0.108 0.000 0.000 0.000 3/11520 270.0 0.200 0.203 0.104 0.000 0.000 0.000 3/11520 280.0 0.193 0.195 0.100 0.000 0.000 0.000 3/11520 290.0 0.186 0.189 0.097 0.000 0.000 0.000 3/11520 300.0 0.180 0.182 0.094 0.000 0.000 0.000 3/11520 310.0 0.174 0.177 0.091 0.000 0.000 0.000 3/11520 320.0 0.168 0.171 0.088 0.000 0.000 0.000 3/11520 330.0 0.163 0.166 0.085 0.000 0.000 0.000 3/11520 340.0 0.158 0.161 0.083 0.000 0.000 0.000 3/11520 350.0 0.154 0.156 0.080 0.000 0.000 0.000 3/11520 360.0 0.150 0.152 0.078 0.000 0.000 0.000 3/11520 370.0 0.146 0.148 0.076 0.000 0.000 0.000 3/11520 380.0 0.142 0.144 0.074 0.000 0.000 0.000 3/11520 390.0 0.138 0.140 0.072 0.000 0.000 0.000 3/11520 400.0 0.135 0.137 0.070 0.000 0.000 0.000 3/11520 410.0 0.131 0.134 0.068 0.000 0.000 0.000 3/11520 420.0 0.128 0.130 0.067 0.000 0.000 0.000 3/11520 430.0 0.125 0.127 0.065 0.000 0.000 0.000 3/11520 440.0 0.122 0.125 0.064 0.000 0.000 0.000 3/11520 450.0 0.120 0.122 0.062 0.000 0.000 0.000 3/11520 460.0 0.117 0.119 0.061 0.000 0.000 0.000 3/11520 470.0 0.115 0.117 0.060 0.000 0.000 0.000 3/11520 480.0 0.112 0.114 0.059 0.000 0.000 0.000 3/11520 490.0 0.110 0.112 0.057 0.000 0.000 0.000 3/11520 500.0 0.108 0.110 0.056 0.000 0.000 0.000 3/11520 510.0 0.106 0.108 0.055 0.000 0.000 0.000 3/11520 520.0 0.104 0.105 0.054 0.000 0.000 0.000 3/11520 530.0 0.102 0.103 0.053 0.000 0.000 0.000 3/11520 540.0 0.100 0.102 0.052 0.000 0.000 0.000 3/11520 550.0 0.098 0.100 0.051 0.000 0.000 0.000 3/11520 560.0 0.096 0.098 0.050 0.000 0.000 0.000 3/11520 570.0 0.095 0.096 0.049 0.000 0.000 0.000 3/11520 580.0 0.093 0.095 0.048 0.000 0.000 0.000 3/11520 590.0 0.091 0.093 0.048 0.000 0.000 0.000 3/11520 600.0 0.090 0.091 0.047 0.000 0.000 0.000 3/11520 610.0 0.088 0.090 0.046 0.000 0.000 0.000 3/11520 620.0 0.087 0.088 0.045 0.000 0.000 0.000 3/11520 630.0 0.086 0.087 0.045 0.000 0.000 0.000 3/11520 640.0 0.084 0.086 0.044 0.000 0.000 0.000 3/11520 650.0 0.083 0.084 0.043 0.000 0.000 0.000 3/11520 660.0 0.082 0.083 0.043 0.000 0.000 0.000 3/11520 670.0 0.080 0.082 0.042 0.000 0.000 0.000 3/11520 680.0 0.079 0.081 0.041 0.000 0.000 0.000 3/11520 690.0 0.078 0.080 0.041 0.000 0.000 0.000 3/11520 700.0 0.077 0.078 0.040 0.000 0.000 0.000 3/11520 710.0 0.076 0.077 0.040 0.000 0.000 0.000 3/11520 720.0 0.075 0.076 0.039 0.000 0.000 0.000 3/11520 730.0 0.074 0.075 0.039 0.000 0.000 0.000 3/11520 740.0 0.073 0.074 0.038 0.000 0.000 0.000 3/11520 750.0 0.072 0.073 0.038 0.000 0.000 0.000 3/11520 760.0 0.071 0.072 0.037 0.000 0.000 0.000 3/11520 770.0 0.070 0.071 0.037 0.000 0.000 0.000 3/11520 780.0 0.069 0.070 0.036 0.000 0.000 0.000 3/11520 790.0 0.068 0.070 0.036 0.000 0.000 0.000 3/11520 800.0 0.067 0.069 0.035 0.000 0.000 0.000 3/11520 810.0 0.067 0.068 0.035 0.000 0.000 0.000 3/11520 820.0 0.066 0.067 0.034 0.000 0.000 0.000 3/11520 830.0 0.065 0.066 0.034 0.000 0.000 0.000 3/11520 840.0 0.064 0.065 0.033 0.000 0.000 0.000 3/11520 850.0 0.063 0.065 0.033 0.000 0.000 0.000 3/11520 860.0 0.063 0.064 0.033 0.000 0.000 0.000 3/11520 870.0 0.062 0.063 0.032 0.000 0.000 0.000 3/11520 880.0 0.061 0.062 0.032 0.000 0.000 0.000 3/11520 890.0 0.061 0.062 0.032 0.000 0.000 0.000 3/11520 900.0 0.060 0.061 0.031 0.000 0.000 0.000 3/11520 910.0 0.059 0.060 0.031 0.000 0.000 0.000 3/11520 920.0 0.059 0.060 0.031 0.000 0.000 0.000 3/11520 930.0 0.058 0.059 0.030 0.000 0.000 0.000 3/11520 940.0 0.057 0.058 0.030 0.000 0.000 0.000 3/11520 950.0 0.057 0.058 0.030 0.000 0.000 0.000 3/11520 960.0 0.056 0.057 0.029 0.000 0.000 0.000 3/11520 970.0 0.056 0.057 0.029 0.000 0.000 0.000 3/11520 980.0 0.055 0.056 0.029 0.000 0.000 0.000 3/11520 990.0 0.054 0.056 0.028 0.000 0.000 0.000 3/11520 1000.0 0.054 0.055 0.028 0.000 0.000 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m443.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:11:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|