----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:32:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.631699960000001 5.631699960000001 9.272959020000000 b 5.631699960000001 -5.631699960000001 9.272959020000000 c 5.631699960000001 5.631699960000001 -9.272959020000000 Atomic positions (fractional): *1 K 0.98945311467201 0.37500000000000 0.11445311467200 39.098 2 K 0.12500000000000 0.51054688532799 0.88554688532799 39.098 3 K 0.62500000000000 0.23945311467200 0.11445311467200 39.098 4 K 0.26054688532799 0.87500000000000 0.88554688532799 39.098 5 K 0.76054688532799 0.87500000000000 0.38554688532800 39.098 6 K 0.62500000000000 0.73945311467200 0.61445311467200 39.098 7 K 0.12500000000000 0.01054688532800 0.38554688532800 39.098 8 K 0.48945311467200 0.37500000000000 0.61445311467200 39.098 *9 K 0.12739971500250 0.12739971500250 0.75479943000500 39.098 10 K 0.87739971500250 0.62260028499750 0.50000000000000 39.098 11 K 0.12260028499750 0.37739971500250 0.50000000000000 39.098 12 K 0.37260028499750 0.37260028499750 0.24520056999500 39.098 13 K 0.62260028499750 0.12260028499750 0.74520056999500 39.098 14 K 0.87260028499750 0.62739971500250 0.00000000000000 39.098 15 K 0.62739971500250 0.87260028499750 0.00000000000000 39.098 16 K 0.37739971500250 0.87739971500250 0.25479943000500 39.098 *17 Sn 0.37950220981846 0.32878892969021 0.82136094568266 118.710 18 Sn 0.07878892969021 0.75742798400755 0.44928671987175 118.710 19 Sn 0.30814126413579 0.62950220981846 0.55071328012825 118.710 20 Sn 0.87049779018154 0.19185873586421 0.44928671987175 118.710 21 Sn 0.74257201599245 0.42121107030979 0.55071328012825 118.710 22 Sn 0.94185873586421 0.99257201599245 0.82136094568266 118.710 23 Sn 0.17121107030979 0.12049779018155 0.17863905431734 118.710 24 Sn 0.50742798400755 0.55814126413579 0.17863905431734 118.710 25 Sn 0.37049779018154 0.92121107030979 0.67863905431734 118.710 26 Sn 0.67121107030979 0.49257201599245 0.05071328012825 118.710 27 Sn 0.44185873586421 0.62049779018155 0.94928671987175 118.710 28 Sn 0.87950220981846 0.05814126413579 0.05071328012825 118.710 29 Sn 0.00742798400755 0.82878892969021 0.94928671987175 118.710 30 Sn 0.80814126413579 0.25742798400755 0.67863905431734 118.710 31 Sn 0.57878892969021 0.12950220981846 0.32136094568266 118.710 32 Sn 0.24257201599245 0.69185873586421 0.32136094568266 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.263399920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.263399920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.545918040000000 Atomic positions (fractional): *1 K 0.25000000000000 0.86445311467201 0.12500000000000 39.098 > 1 2 K 0.13554688532799 0.75000000000000 0.37500000000000 39.098 > 2 3 K 0.86445311467201 0.25000000000000 0.37500000000000 39.098 > 3 4 K 0.75000000000000 0.13554688532799 0.12500000000000 39.098 > 4 5 K 0.75000000000000 0.63554688532799 0.12500000000000 39.098 > 5 6 K 0.36445311467200 0.25000000000000 0.37500000000000 39.098 > 6 7 K 0.63554688532799 0.75000000000000 0.37500000000000 39.098 > 7 8 K 0.25000000000000 0.36445311467200 0.12500000000000 39.098 > 8 *9 K 0.87739971500250 0.87739971500250 0.25000000000000 39.098 > 9 10 K 0.62260028499750 0.87739971500250 0.00000000000000 39.098 > 10 11 K 0.37739971500250 0.12260028499750 0.00000000000000 39.098 > 11 12 K 0.12260028499750 0.12260028499750 0.25000000000000 39.098 > 12 13 K 0.12260028499750 0.62260028499750 0.00000000000000 39.098 > 13 14 K 0.37739971500250 0.62260028499750 0.25000000000000 39.098 > 14 15 K 0.62260028499750 0.37739971500250 0.25000000000000 39.098 > 15 16 K 0.87739971500250 0.37739971500250 0.00000000000000 39.098 > 16 17 K 0.75000000000000 0.36445311467200 0.62500000000000 39.098 > 1 18 K 0.63554688532799 0.25000000000000 0.87500000000000 39.098 > 2 19 K 0.36445311467200 0.75000000000000 0.87500000000000 39.098 > 3 20 K 0.25000000000000 0.63554688532799 0.62500000000000 39.098 > 4 21 K 0.25000000000000 0.13554688532799 0.62500000000000 39.098 > 5 22 K 0.86445311467201 0.75000000000000 0.87500000000000 39.098 > 6 23 K 0.13554688532799 0.25000000000000 0.87500000000000 39.098 > 7 24 K 0.75000000000000 0.86445311467201 0.62500000000000 39.098 > 8 25 K 0.37739971500250 0.37739971500250 0.75000000000000 39.098 > 9 26 K 0.12260028499750 0.37739971500250 0.50000000000000 39.098 > 10 27 K 0.87739971500250 0.62260028499750 0.50000000000000 39.098 > 11 28 K 0.62260028499750 0.62260028499750 0.75000000000000 39.098 > 12 29 K 0.62260028499750 0.12260028499750 0.50000000000000 39.098 > 13 30 K 0.87739971500250 0.12260028499750 0.75000000000000 39.098 > 14 31 K 0.12260028499750 0.87739971500250 0.75000000000000 39.098 > 15 32 K 0.37739971500250 0.87739971500250 0.50000000000000 39.098 > 16 *33 Sn 0.88532383277721 0.93603711290545 0.44346509691300 118.710 > 17 34 Sn 0.56396288709455 0.88532383277721 0.19346509691300 118.710 > 18 35 Sn 0.43603711290545 0.11467616722279 0.19346509691300 118.710 > 19 36 Sn 0.88532383277721 0.56396288709455 0.30653490308700 118.710 > 20 37 Sn 0.11467616722279 0.43603711290545 0.30653490308700 118.710 > 21 38 Sn 0.93603711290545 0.88532383277721 0.05653490308700 118.710 > 22 39 Sn 0.06396288709455 0.11467616722279 0.05653490308700 118.710 > 23 40 Sn 0.11467616722279 0.06396288709455 0.44346509691300 118.710 > 24 41 Sn 0.61467616722279 0.06396288709455 0.30653490308700 118.710 > 25 42 Sn 0.43603711290545 0.61467616722279 0.05653490308700 118.710 > 26 43 Sn 0.56396288709455 0.38532383277721 0.05653490308700 118.710 > 27 44 Sn 0.61467616722279 0.43603711290545 0.44346509691300 118.710 > 28 45 Sn 0.38532383277721 0.56396288709455 0.44346509691300 118.710 > 29 46 Sn 0.06396288709455 0.61467616722279 0.19346509691300 118.710 > 30 47 Sn 0.93603711290545 0.38532383277721 0.19346509691300 118.710 > 31 48 Sn 0.38532383277721 0.93603711290545 0.30653490308700 118.710 > 32 49 Sn 0.38532383277721 0.43603711290545 0.94346509691300 118.710 > 17 50 Sn 0.06396288709455 0.38532383277721 0.69346509691300 118.710 > 18 51 Sn 0.93603711290545 0.61467616722279 0.69346509691300 118.710 > 19 52 Sn 0.38532383277721 0.06396288709455 0.80653490308700 118.710 > 20 53 Sn 0.61467616722279 0.93603711290545 0.80653490308700 118.710 > 21 54 Sn 0.43603711290545 0.38532383277721 0.55653490308700 118.710 > 22 55 Sn 0.56396288709455 0.61467616722279 0.55653490308700 118.710 > 23 56 Sn 0.61467616722279 0.56396288709455 0.94346509691300 118.710 > 24 57 Sn 0.11467616722279 0.56396288709455 0.80653490308700 118.710 > 25 58 Sn 0.93603711290545 0.11467616722279 0.55653490308700 118.710 > 26 59 Sn 0.06396288709455 0.88532383277721 0.55653490308700 118.710 > 27 60 Sn 0.11467616722279 0.93603711290545 0.94346509691300 118.710 > 28 61 Sn 0.88532383277721 0.06396288709455 0.94346509691300 118.710 > 29 62 Sn 0.56396288709455 0.11467616722279 0.69346509691300 118.710 > 30 63 Sn 0.43603711290545 0.88532383277721 0.69346509691300 118.710 > 31 64 Sn 0.88532383277721 0.43603711290545 0.80653490308700 118.710 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.263399920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.263399920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.545918040000000 Atomic positions (fractional): *1 K 0.25000000000000 0.86445311467201 0.12500000000000 39.098 > 1 2 K 0.13554688532799 0.75000000000000 0.37500000000000 39.098 > 2 3 K 0.86445311467201 0.25000000000000 0.37500000000000 39.098 > 3 4 K 0.75000000000000 0.13554688532799 0.12500000000000 39.098 > 4 5 K 0.75000000000000 0.63554688532799 0.12500000000000 39.098 > 5 6 K 0.36445311467200 0.25000000000000 0.37500000000000 39.098 > 6 7 K 0.63554688532799 0.75000000000000 0.37500000000000 39.098 > 7 8 K 0.25000000000000 0.36445311467200 0.12500000000000 39.098 > 8 *9 K 0.87739971500250 0.87739971500250 0.25000000000000 39.098 > 9 10 K 0.62260028499750 0.87739971500250 0.00000000000000 39.098 > 10 11 K 0.37739971500250 0.12260028499750 0.00000000000000 39.098 > 11 12 K 0.12260028499750 0.12260028499750 0.25000000000000 39.098 > 12 13 K 0.12260028499750 0.62260028499750 0.00000000000000 39.098 > 13 14 K 0.37739971500250 0.62260028499750 0.25000000000000 39.098 > 14 15 K 0.62260028499750 0.37739971500250 0.25000000000000 39.098 > 15 16 K 0.87739971500250 0.37739971500250 0.00000000000000 39.098 > 16 17 K 0.75000000000000 0.36445311467200 0.62500000000000 39.098 > 1 18 K 0.63554688532799 0.25000000000000 0.87500000000000 39.098 > 2 19 K 0.36445311467200 0.75000000000000 0.87500000000000 39.098 > 3 20 K 0.25000000000000 0.63554688532799 0.62500000000000 39.098 > 4 21 K 0.25000000000000 0.13554688532799 0.62500000000000 39.098 > 5 22 K 0.86445311467201 0.75000000000000 0.87500000000000 39.098 > 6 23 K 0.13554688532799 0.25000000000000 0.87500000000000 39.098 > 7 24 K 0.75000000000000 0.86445311467201 0.62500000000000 39.098 > 8 25 K 0.37739971500250 0.37739971500250 0.75000000000000 39.098 > 9 26 K 0.12260028499750 0.37739971500250 0.50000000000000 39.098 > 10 27 K 0.87739971500250 0.62260028499750 0.50000000000000 39.098 > 11 28 K 0.62260028499750 0.62260028499750 0.75000000000000 39.098 > 12 29 K 0.62260028499750 0.12260028499750 0.50000000000000 39.098 > 13 30 K 0.87739971500250 0.12260028499750 0.75000000000000 39.098 > 14 31 K 0.12260028499750 0.87739971500250 0.75000000000000 39.098 > 15 32 K 0.37739971500250 0.87739971500250 0.50000000000000 39.098 > 16 *33 Sn 0.88532383277721 0.93603711290545 0.44346509691300 118.710 > 17 34 Sn 0.56396288709455 0.88532383277721 0.19346509691300 118.710 > 18 35 Sn 0.43603711290545 0.11467616722279 0.19346509691300 118.710 > 19 36 Sn 0.88532383277721 0.56396288709455 0.30653490308700 118.710 > 20 37 Sn 0.11467616722279 0.43603711290545 0.30653490308700 118.710 > 21 38 Sn 0.93603711290545 0.88532383277721 0.05653490308700 118.710 > 22 39 Sn 0.06396288709455 0.11467616722279 0.05653490308700 118.710 > 23 40 Sn 0.11467616722279 0.06396288709455 0.44346509691300 118.710 > 24 41 Sn 0.61467616722279 0.06396288709455 0.30653490308700 118.710 > 25 42 Sn 0.43603711290545 0.61467616722279 0.05653490308700 118.710 > 26 43 Sn 0.56396288709455 0.38532383277721 0.05653490308700 118.710 > 27 44 Sn 0.61467616722279 0.43603711290545 0.44346509691300 118.710 > 28 45 Sn 0.38532383277721 0.56396288709455 0.44346509691300 118.710 > 29 46 Sn 0.06396288709455 0.61467616722279 0.19346509691300 118.710 > 30 47 Sn 0.93603711290545 0.38532383277721 0.19346509691300 118.710 > 31 48 Sn 0.38532383277721 0.93603711290545 0.30653490308700 118.710 > 32 49 Sn 0.38532383277721 0.43603711290545 0.94346509691300 118.710 > 17 50 Sn 0.06396288709455 0.38532383277721 0.69346509691300 118.710 > 18 51 Sn 0.93603711290545 0.61467616722279 0.69346509691300 118.710 > 19 52 Sn 0.38532383277721 0.06396288709455 0.80653490308700 118.710 > 20 53 Sn 0.61467616722279 0.93603711290545 0.80653490308700 118.710 > 21 54 Sn 0.43603711290545 0.38532383277721 0.55653490308700 118.710 > 22 55 Sn 0.56396288709455 0.61467616722279 0.55653490308700 118.710 > 23 56 Sn 0.61467616722279 0.56396288709455 0.94346509691300 118.710 > 24 57 Sn 0.11467616722279 0.56396288709455 0.80653490308700 118.710 > 25 58 Sn 0.93603711290545 0.11467616722279 0.55653490308700 118.710 > 26 59 Sn 0.06396288709455 0.88532383277721 0.55653490308700 118.710 > 27 60 Sn 0.11467616722279 0.93603711290545 0.94346509691300 118.710 > 28 61 Sn 0.88532383277721 0.06396288709455 0.94346509691300 118.710 > 29 62 Sn 0.56396288709455 0.11467616722279 0.69346509691300 118.710 > 30 63 Sn 0.43603711290545 0.88532383277721 0.69346509691300 118.710 > 31 64 Sn 0.88532383277721 0.43603711290545 0.80653490308700 118.710 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6510092 0.0000000 0.0000000 0.0000000 11.6510092 0.0000000 0.0000000 0.0000000 12.0141511 -------------------------- Born effective charges -------------------------- 1 K 1.3880667 -0.0000000 0.3536896 0.0000000 1.2144695 0.0000000 0.4090471 0.0000000 0.9827395 2 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 0.3536896 0.0000000 0.4090471 0.9827395 3 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 -0.3536896 0.0000000 -0.4090471 0.9827395 4 K 1.3880667 -0.0000000 -0.3536896 0.0000000 1.2144695 0.0000000 -0.4090471 0.0000000 0.9827395 5 K 1.3880667 -0.0000000 0.3536896 0.0000000 1.2144695 0.0000000 0.4090471 0.0000000 0.9827395 6 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 0.3536896 0.0000000 0.4090471 0.9827395 7 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 -0.3536896 0.0000000 -0.4090471 0.9827395 8 K 1.3880667 -0.0000000 -0.3536896 0.0000000 1.2144695 0.0000000 -0.4090471 0.0000000 0.9827395 9 K 1.1379713 -0.3025203 0.0834395 -0.3025203 1.1379713 -0.0834395 -0.0131482 0.0131482 1.3888277 10 K 1.1379713 0.3025203 0.0834395 0.3025203 1.1379713 0.0834395 -0.0131482 -0.0131482 1.3888277 11 K 1.1379713 0.3025203 -0.0834395 0.3025203 1.1379713 -0.0834395 0.0131482 0.0131482 1.3888277 12 K 1.1379713 -0.3025203 -0.0834395 -0.3025203 1.1379713 0.0834395 0.0131482 -0.0131482 1.3888277 13 K 1.1379713 -0.3025203 0.0834395 -0.3025203 1.1379713 -0.0834395 -0.0131482 0.0131482 1.3888277 14 K 1.1379713 0.3025203 0.0834395 0.3025203 1.1379713 0.0834395 -0.0131482 -0.0131482 1.3888277 15 K 1.1379713 0.3025203 -0.0834395 0.3025203 1.1379713 -0.0834395 0.0131482 0.0131482 1.3888277 16 K 1.1379713 -0.3025203 -0.0834395 -0.3025203 1.1379713 0.0834395 0.0131482 -0.0131482 1.3888277 17 Sn -1.2519692 -0.5400739 -0.3506658 -0.7545015 -1.1872702 -0.7860637 -0.3476277 -0.6752565 -1.1857836 18 Sn -1.1872702 0.7545015 0.7860637 0.5400739 -1.2519692 -0.3506658 0.6752565 -0.3476277 -1.1857836 19 Sn -1.1872702 0.7545015 -0.7860637 0.5400739 -1.2519692 0.3506658 -0.6752565 0.3476277 -1.1857836 20 Sn -1.2519692 0.5400739 0.3506658 0.7545015 -1.1872702 -0.7860637 0.3476277 -0.6752565 -1.1857836 21 Sn -1.2519692 0.5400739 -0.3506658 0.7545015 -1.1872702 0.7860637 -0.3476277 0.6752565 -1.1857836 22 Sn -1.1872702 -0.7545015 0.7860637 -0.5400739 -1.2519692 0.3506658 0.6752565 0.3476277 -1.1857836 23 Sn -1.1872702 -0.7545015 -0.7860637 -0.5400739 -1.2519692 -0.3506658 -0.6752565 -0.3476277 -1.1857836 24 Sn -1.2519692 -0.5400739 0.3506658 -0.7545015 -1.1872702 0.7860637 0.3476277 0.6752565 -1.1857836 25 Sn -1.2519692 -0.5400739 -0.3506658 -0.7545015 -1.1872702 -0.7860637 -0.3476277 -0.6752565 -1.1857836 26 Sn -1.1872702 0.7545015 0.7860637 0.5400739 -1.2519692 -0.3506658 0.6752565 -0.3476277 -1.1857836 27 Sn -1.1872702 0.7545015 -0.7860637 0.5400739 -1.2519692 0.3506658 -0.6752565 0.3476277 -1.1857836 28 Sn -1.2519692 0.5400739 0.3506658 0.7545015 -1.1872702 -0.7860637 0.3476277 -0.6752565 -1.1857836 29 Sn -1.2519692 0.5400739 -0.3506658 0.7545015 -1.1872702 0.7860637 -0.3476277 0.6752565 -1.1857836 30 Sn -1.1872702 -0.7545015 0.7860637 -0.5400739 -1.2519692 0.3506658 0.6752565 0.3476277 -1.1857836 31 Sn -1.1872702 -0.7545015 -0.7860637 -0.5400739 -1.2519692 -0.3506658 -0.6752565 -0.3476277 -1.1857836 32 Sn -1.2519692 -0.5400739 0.3506658 -0.7545015 -1.1872702 0.7860637 0.3476277 0.6752565 -1.1857836 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 11472/11472 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 639 Number of blocks in projector: 639 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (639, 620), data: False |-- (87, 84), data: True |-- (132, 129), data: True |-- (164, 159), data: True |-- (256, 248), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.350 Solver_block: 200 / 240 - Time: 0.361 Solver_block: 240 / 240 - Time: 0.172 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.905 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 11472/11472 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 639 Number of blocks in projector: 639 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 132 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 87 Use standard eigh solver. Tree of FC basis block matrices: - (639, 620), data: False |-- (87, 84), data: True |-- (132, 129), data: True |-- (164, 159), data: True |-- (256, 248), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:32:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:32:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.631699960000001 5.631699960000001 9.272959020000000 b 5.631699960000001 -5.631699960000001 9.272959020000000 c 5.631699960000001 5.631699960000001 -9.272959020000000 Atomic positions (fractional): 1 K 0.98945311467201 0.37500000000000 0.11445311467200 39.098 2 K 0.12500000000000 0.51054688532799 0.88554688532799 39.098 3 K 0.62500000000000 0.23945311467200 0.11445311467200 39.098 4 K 0.26054688532799 0.87500000000000 0.88554688532799 39.098 5 K 0.76054688532799 0.87500000000000 0.38554688532800 39.098 6 K 0.62500000000000 0.73945311467200 0.61445311467200 39.098 7 K 0.12500000000000 0.01054688532800 0.38554688532800 39.098 8 K 0.48945311467200 0.37500000000000 0.61445311467200 39.098 9 K 0.12739971500250 0.12739971500250 0.75479943000500 39.098 10 K 0.87739971500250 0.62260028499750 0.50000000000000 39.098 11 K 0.12260028499750 0.37739971500250 0.50000000000000 39.098 12 K 0.37260028499750 0.37260028499750 0.24520056999500 39.098 13 K 0.62260028499750 0.12260028499750 0.74520056999500 39.098 14 K 0.87260028499750 0.62739971500250 0.00000000000000 39.098 15 K 0.62739971500250 0.87260028499750 0.00000000000000 39.098 16 K 0.37739971500250 0.87739971500250 0.25479943000500 39.098 17 Sn 0.37950220981846 0.32878892969021 0.82136094568266 118.710 18 Sn 0.07878892969021 0.75742798400755 0.44928671987175 118.710 19 Sn 0.30814126413579 0.62950220981846 0.55071328012825 118.710 20 Sn 0.87049779018154 0.19185873586421 0.44928671987175 118.710 21 Sn 0.74257201599245 0.42121107030979 0.55071328012825 118.710 22 Sn 0.94185873586421 0.99257201599245 0.82136094568266 118.710 23 Sn 0.17121107030979 0.12049779018155 0.17863905431734 118.710 24 Sn 0.50742798400755 0.55814126413579 0.17863905431734 118.710 25 Sn 0.37049779018154 0.92121107030979 0.67863905431734 118.710 26 Sn 0.67121107030979 0.49257201599245 0.05071328012825 118.710 27 Sn 0.44185873586421 0.62049779018155 0.94928671987175 118.710 28 Sn 0.87950220981846 0.05814126413579 0.05071328012825 118.710 29 Sn 0.00742798400755 0.82878892969021 0.94928671987175 118.710 30 Sn 0.80814126413579 0.25742798400755 0.67863905431734 118.710 31 Sn 0.57878892969021 0.12950220981846 0.32136094568266 118.710 32 Sn 0.24257201599245 0.69185873586421 0.32136094568266 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.263399920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.263399920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.545918040000000 Atomic positions (fractional): 1 K 0.25000000000000 0.86445311467201 0.12500000000000 39.098 > 1 2 K 0.13554688532799 0.75000000000000 0.37500000000000 39.098 > 2 3 K 0.86445311467201 0.25000000000000 0.37500000000000 39.098 > 3 4 K 0.75000000000000 0.13554688532799 0.12500000000000 39.098 > 4 5 K 0.75000000000000 0.63554688532799 0.12500000000000 39.098 > 5 6 K 0.36445311467200 0.25000000000000 0.37500000000000 39.098 > 6 7 K 0.63554688532799 0.75000000000000 0.37500000000000 39.098 > 7 8 K 0.25000000000000 0.36445311467200 0.12500000000000 39.098 > 8 9 K 0.87739971500250 0.87739971500250 0.25000000000000 39.098 > 9 10 K 0.62260028499750 0.87739971500250 0.00000000000000 39.098 > 10 11 K 0.37739971500250 0.12260028499750 0.00000000000000 39.098 > 11 12 K 0.12260028499750 0.12260028499750 0.25000000000000 39.098 > 12 13 K 0.12260028499750 0.62260028499750 0.00000000000000 39.098 > 13 14 K 0.37739971500250 0.62260028499750 0.25000000000000 39.098 > 14 15 K 0.62260028499750 0.37739971500250 0.25000000000000 39.098 > 15 16 K 0.87739971500250 0.37739971500250 0.00000000000000 39.098 > 16 17 K 0.75000000000000 0.36445311467200 0.62500000000000 39.098 > 1 18 K 0.63554688532799 0.25000000000000 0.87500000000000 39.098 > 2 19 K 0.36445311467200 0.75000000000000 0.87500000000000 39.098 > 3 20 K 0.25000000000000 0.63554688532799 0.62500000000000 39.098 > 4 21 K 0.25000000000000 0.13554688532799 0.62500000000000 39.098 > 5 22 K 0.86445311467201 0.75000000000000 0.87500000000000 39.098 > 6 23 K 0.13554688532799 0.25000000000000 0.87500000000000 39.098 > 7 24 K 0.75000000000000 0.86445311467201 0.62500000000000 39.098 > 8 25 K 0.37739971500250 0.37739971500250 0.75000000000000 39.098 > 9 26 K 0.12260028499750 0.37739971500250 0.50000000000000 39.098 > 10 27 K 0.87739971500250 0.62260028499750 0.50000000000000 39.098 > 11 28 K 0.62260028499750 0.62260028499750 0.75000000000000 39.098 > 12 29 K 0.62260028499750 0.12260028499750 0.50000000000000 39.098 > 13 30 K 0.87739971500250 0.12260028499750 0.75000000000000 39.098 > 14 31 K 0.12260028499750 0.87739971500250 0.75000000000000 39.098 > 15 32 K 0.37739971500250 0.87739971500250 0.50000000000000 39.098 > 16 33 Sn 0.88532383277721 0.93603711290545 0.44346509691300 118.710 > 33 34 Sn 0.56396288709455 0.88532383277721 0.19346509691300 118.710 > 34 35 Sn 0.43603711290545 0.11467616722279 0.19346509691300 118.710 > 35 36 Sn 0.88532383277721 0.56396288709455 0.30653490308700 118.710 > 36 37 Sn 0.11467616722279 0.43603711290545 0.30653490308700 118.710 > 37 38 Sn 0.93603711290545 0.88532383277721 0.05653490308700 118.710 > 38 39 Sn 0.06396288709455 0.11467616722279 0.05653490308700 118.710 > 39 40 Sn 0.11467616722279 0.06396288709455 0.44346509691300 118.710 > 40 41 Sn 0.61467616722279 0.06396288709455 0.30653490308700 118.710 > 41 42 Sn 0.43603711290545 0.61467616722279 0.05653490308700 118.710 > 42 43 Sn 0.56396288709455 0.38532383277721 0.05653490308700 118.710 > 43 44 Sn 0.61467616722279 0.43603711290545 0.44346509691300 118.710 > 44 45 Sn 0.38532383277721 0.56396288709455 0.44346509691300 118.710 > 45 46 Sn 0.06396288709455 0.61467616722279 0.19346509691300 118.710 > 46 47 Sn 0.93603711290545 0.38532383277721 0.19346509691300 118.710 > 47 48 Sn 0.38532383277721 0.93603711290545 0.30653490308700 118.710 > 48 49 Sn 0.38532383277721 0.43603711290545 0.94346509691300 118.710 > 33 50 Sn 0.06396288709455 0.38532383277721 0.69346509691300 118.710 > 34 51 Sn 0.93603711290545 0.61467616722279 0.69346509691300 118.710 > 35 52 Sn 0.38532383277721 0.06396288709455 0.80653490308700 118.710 > 36 53 Sn 0.61467616722279 0.93603711290545 0.80653490308700 118.710 > 37 54 Sn 0.43603711290545 0.38532383277721 0.55653490308700 118.710 > 38 55 Sn 0.56396288709455 0.61467616722279 0.55653490308700 118.710 > 39 56 Sn 0.61467616722279 0.56396288709455 0.94346509691300 118.710 > 40 57 Sn 0.11467616722279 0.56396288709455 0.80653490308700 118.710 > 41 58 Sn 0.93603711290545 0.11467616722279 0.55653490308700 118.710 > 42 59 Sn 0.06396288709455 0.88532383277721 0.55653490308700 118.710 > 43 60 Sn 0.11467616722279 0.93603711290545 0.94346509691300 118.710 > 44 61 Sn 0.88532383277721 0.06396288709455 0.94346509691300 118.710 > 45 62 Sn 0.56396288709455 0.11467616722279 0.69346509691300 118.710 > 46 63 Sn 0.43603711290545 0.88532383277721 0.69346509691300 118.710 > 47 64 Sn 0.88532383277721 0.43603711290545 0.80653490308700 118.710 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6510092 0.0000000 0.0000000 0.0000000 11.6510092 0.0000000 0.0000000 0.0000000 12.0141511 -------------------------- Born effective charges -------------------------- 1 K 1.3880667 -0.0000000 0.3536896 0.0000000 1.2144695 0.0000000 0.4090471 0.0000000 0.9827395 2 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 0.3536896 0.0000000 0.4090471 0.9827395 3 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 -0.3536896 0.0000000 -0.4090471 0.9827395 4 K 1.3880667 -0.0000000 -0.3536896 0.0000000 1.2144695 0.0000000 -0.4090471 0.0000000 0.9827395 5 K 1.3880667 -0.0000000 0.3536896 0.0000000 1.2144695 0.0000000 0.4090471 0.0000000 0.9827395 6 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 0.3536896 0.0000000 0.4090471 0.9827395 7 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 -0.3536896 0.0000000 -0.4090471 0.9827395 8 K 1.3880667 -0.0000000 -0.3536896 0.0000000 1.2144695 0.0000000 -0.4090471 0.0000000 0.9827395 9 K 1.1379713 -0.3025203 0.0834395 -0.3025203 1.1379713 -0.0834395 -0.0131482 0.0131482 1.3888277 10 K 1.1379713 0.3025203 0.0834395 0.3025203 1.1379713 0.0834395 -0.0131482 -0.0131482 1.3888277 11 K 1.1379713 0.3025203 -0.0834395 0.3025203 1.1379713 -0.0834395 0.0131482 0.0131482 1.3888277 12 K 1.1379713 -0.3025203 -0.0834395 -0.3025203 1.1379713 0.0834395 0.0131482 -0.0131482 1.3888277 13 K 1.1379713 -0.3025203 0.0834395 -0.3025203 1.1379713 -0.0834395 -0.0131482 0.0131482 1.3888277 14 K 1.1379713 0.3025203 0.0834395 0.3025203 1.1379713 0.0834395 -0.0131482 -0.0131482 1.3888277 15 K 1.1379713 0.3025203 -0.0834395 0.3025203 1.1379713 -0.0834395 0.0131482 0.0131482 1.3888277 16 K 1.1379713 -0.3025203 -0.0834395 -0.3025203 1.1379713 0.0834395 0.0131482 -0.0131482 1.3888277 17 Sn -1.2519692 -0.5400739 -0.3506658 -0.7545015 -1.1872702 -0.7860637 -0.3476277 -0.6752565 -1.1857836 18 Sn -1.1872702 0.7545015 0.7860637 0.5400739 -1.2519692 -0.3506658 0.6752565 -0.3476277 -1.1857836 19 Sn -1.1872702 0.7545015 -0.7860637 0.5400739 -1.2519692 0.3506658 -0.6752565 0.3476277 -1.1857836 20 Sn -1.2519692 0.5400739 0.3506658 0.7545015 -1.1872702 -0.7860637 0.3476277 -0.6752565 -1.1857836 21 Sn -1.2519692 0.5400739 -0.3506658 0.7545015 -1.1872702 0.7860637 -0.3476277 0.6752565 -1.1857836 22 Sn -1.1872702 -0.7545015 0.7860637 -0.5400739 -1.2519692 0.3506658 0.6752565 0.3476277 -1.1857836 23 Sn -1.1872702 -0.7545015 -0.7860637 -0.5400739 -1.2519692 -0.3506658 -0.6752565 -0.3476277 -1.1857836 24 Sn -1.2519692 -0.5400739 0.3506658 -0.7545015 -1.1872702 0.7860637 0.3476277 0.6752565 -1.1857836 25 Sn -1.2519692 -0.5400739 -0.3506658 -0.7545015 -1.1872702 -0.7860637 -0.3476277 -0.6752565 -1.1857836 26 Sn -1.1872702 0.7545015 0.7860637 0.5400739 -1.2519692 -0.3506658 0.6752565 -0.3476277 -1.1857836 27 Sn -1.1872702 0.7545015 -0.7860637 0.5400739 -1.2519692 0.3506658 -0.6752565 0.3476277 -1.1857836 28 Sn -1.2519692 0.5400739 0.3506658 0.7545015 -1.1872702 -0.7860637 0.3476277 -0.6752565 -1.1857836 29 Sn -1.2519692 0.5400739 -0.3506658 0.7545015 -1.1872702 0.7860637 -0.3476277 0.6752565 -1.1857836 30 Sn -1.1872702 -0.7545015 0.7860637 -0.5400739 -1.2519692 0.3506658 0.6752565 0.3476277 -1.1857836 31 Sn -1.1872702 -0.7545015 -0.7860637 -0.5400739 -1.2519692 -0.3506658 -0.6752565 -0.3476277 -1.1857836 32 Sn -1.2519692 -0.5400739 0.3506658 -0.7545015 -1.1872702 0.7860637 0.3476277 0.6752565 -1.1857836 ---------------------------------------------------------------------------- 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 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:33:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:33:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/acd (142) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.631699960000001 5.631699960000001 9.272959020000000 b 5.631699960000001 -5.631699960000001 9.272959020000000 c 5.631699960000001 5.631699960000001 -9.272959020000000 Atomic positions (fractional): 1 K 0.98945311467201 0.37500000000000 0.11445311467200 39.098 2 K 0.12500000000000 0.51054688532799 0.88554688532799 39.098 3 K 0.62500000000000 0.23945311467200 0.11445311467200 39.098 4 K 0.26054688532799 0.87500000000000 0.88554688532799 39.098 5 K 0.76054688532799 0.87500000000000 0.38554688532800 39.098 6 K 0.62500000000000 0.73945311467200 0.61445311467200 39.098 7 K 0.12500000000000 0.01054688532800 0.38554688532800 39.098 8 K 0.48945311467200 0.37500000000000 0.61445311467200 39.098 9 K 0.12739971500250 0.12739971500250 0.75479943000500 39.098 10 K 0.87739971500250 0.62260028499750 0.50000000000000 39.098 11 K 0.12260028499750 0.37739971500250 0.50000000000000 39.098 12 K 0.37260028499750 0.37260028499750 0.24520056999500 39.098 13 K 0.62260028499750 0.12260028499750 0.74520056999500 39.098 14 K 0.87260028499750 0.62739971500250 0.00000000000000 39.098 15 K 0.62739971500250 0.87260028499750 0.00000000000000 39.098 16 K 0.37739971500250 0.87739971500250 0.25479943000500 39.098 17 Sn 0.37950220981846 0.32878892969021 0.82136094568266 118.710 18 Sn 0.07878892969021 0.75742798400755 0.44928671987175 118.710 19 Sn 0.30814126413579 0.62950220981846 0.55071328012825 118.710 20 Sn 0.87049779018154 0.19185873586421 0.44928671987175 118.710 21 Sn 0.74257201599245 0.42121107030979 0.55071328012825 118.710 22 Sn 0.94185873586421 0.99257201599245 0.82136094568266 118.710 23 Sn 0.17121107030979 0.12049779018155 0.17863905431734 118.710 24 Sn 0.50742798400755 0.55814126413579 0.17863905431734 118.710 25 Sn 0.37049779018154 0.92121107030979 0.67863905431734 118.710 26 Sn 0.67121107030979 0.49257201599245 0.05071328012825 118.710 27 Sn 0.44185873586421 0.62049779018155 0.94928671987175 118.710 28 Sn 0.87950220981846 0.05814126413579 0.05071328012825 118.710 29 Sn 0.00742798400755 0.82878892969021 0.94928671987175 118.710 30 Sn 0.80814126413579 0.25742798400755 0.67863905431734 118.710 31 Sn 0.57878892969021 0.12950220981846 0.32136094568266 118.710 32 Sn 0.24257201599245 0.69185873586421 0.32136094568266 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.263399920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.263399920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.545918040000000 Atomic positions (fractional): 1 K 0.25000000000000 0.86445311467201 0.12500000000000 39.098 > 1 2 K 0.13554688532799 0.75000000000000 0.37500000000000 39.098 > 2 3 K 0.86445311467201 0.25000000000000 0.37500000000000 39.098 > 3 4 K 0.75000000000000 0.13554688532799 0.12500000000000 39.098 > 4 5 K 0.75000000000000 0.63554688532799 0.12500000000000 39.098 > 5 6 K 0.36445311467200 0.25000000000000 0.37500000000000 39.098 > 6 7 K 0.63554688532799 0.75000000000000 0.37500000000000 39.098 > 7 8 K 0.25000000000000 0.36445311467200 0.12500000000000 39.098 > 8 9 K 0.87739971500250 0.87739971500250 0.25000000000000 39.098 > 9 10 K 0.62260028499750 0.87739971500250 0.00000000000000 39.098 > 10 11 K 0.37739971500250 0.12260028499750 0.00000000000000 39.098 > 11 12 K 0.12260028499750 0.12260028499750 0.25000000000000 39.098 > 12 13 K 0.12260028499750 0.62260028499750 0.00000000000000 39.098 > 13 14 K 0.37739971500250 0.62260028499750 0.25000000000000 39.098 > 14 15 K 0.62260028499750 0.37739971500250 0.25000000000000 39.098 > 15 16 K 0.87739971500250 0.37739971500250 0.00000000000000 39.098 > 16 17 K 0.75000000000000 0.36445311467200 0.62500000000000 39.098 > 1 18 K 0.63554688532799 0.25000000000000 0.87500000000000 39.098 > 2 19 K 0.36445311467200 0.75000000000000 0.87500000000000 39.098 > 3 20 K 0.25000000000000 0.63554688532799 0.62500000000000 39.098 > 4 21 K 0.25000000000000 0.13554688532799 0.62500000000000 39.098 > 5 22 K 0.86445311467201 0.75000000000000 0.87500000000000 39.098 > 6 23 K 0.13554688532799 0.25000000000000 0.87500000000000 39.098 > 7 24 K 0.75000000000000 0.86445311467201 0.62500000000000 39.098 > 8 25 K 0.37739971500250 0.37739971500250 0.75000000000000 39.098 > 9 26 K 0.12260028499750 0.37739971500250 0.50000000000000 39.098 > 10 27 K 0.87739971500250 0.62260028499750 0.50000000000000 39.098 > 11 28 K 0.62260028499750 0.62260028499750 0.75000000000000 39.098 > 12 29 K 0.62260028499750 0.12260028499750 0.50000000000000 39.098 > 13 30 K 0.87739971500250 0.12260028499750 0.75000000000000 39.098 > 14 31 K 0.12260028499750 0.87739971500250 0.75000000000000 39.098 > 15 32 K 0.37739971500250 0.87739971500250 0.50000000000000 39.098 > 16 33 Sn 0.88532383277721 0.93603711290545 0.44346509691300 118.710 > 33 34 Sn 0.56396288709455 0.88532383277721 0.19346509691300 118.710 > 34 35 Sn 0.43603711290545 0.11467616722279 0.19346509691300 118.710 > 35 36 Sn 0.88532383277721 0.56396288709455 0.30653490308700 118.710 > 36 37 Sn 0.11467616722279 0.43603711290545 0.30653490308700 118.710 > 37 38 Sn 0.93603711290545 0.88532383277721 0.05653490308700 118.710 > 38 39 Sn 0.06396288709455 0.11467616722279 0.05653490308700 118.710 > 39 40 Sn 0.11467616722279 0.06396288709455 0.44346509691300 118.710 > 40 41 Sn 0.61467616722279 0.06396288709455 0.30653490308700 118.710 > 41 42 Sn 0.43603711290545 0.61467616722279 0.05653490308700 118.710 > 42 43 Sn 0.56396288709455 0.38532383277721 0.05653490308700 118.710 > 43 44 Sn 0.61467616722279 0.43603711290545 0.44346509691300 118.710 > 44 45 Sn 0.38532383277721 0.56396288709455 0.44346509691300 118.710 > 45 46 Sn 0.06396288709455 0.61467616722279 0.19346509691300 118.710 > 46 47 Sn 0.93603711290545 0.38532383277721 0.19346509691300 118.710 > 47 48 Sn 0.38532383277721 0.93603711290545 0.30653490308700 118.710 > 48 49 Sn 0.38532383277721 0.43603711290545 0.94346509691300 118.710 > 33 50 Sn 0.06396288709455 0.38532383277721 0.69346509691300 118.710 > 34 51 Sn 0.93603711290545 0.61467616722279 0.69346509691300 118.710 > 35 52 Sn 0.38532383277721 0.06396288709455 0.80653490308700 118.710 > 36 53 Sn 0.61467616722279 0.93603711290545 0.80653490308700 118.710 > 37 54 Sn 0.43603711290545 0.38532383277721 0.55653490308700 118.710 > 38 55 Sn 0.56396288709455 0.61467616722279 0.55653490308700 118.710 > 39 56 Sn 0.61467616722279 0.56396288709455 0.94346509691300 118.710 > 40 57 Sn 0.11467616722279 0.56396288709455 0.80653490308700 118.710 > 41 58 Sn 0.93603711290545 0.11467616722279 0.55653490308700 118.710 > 42 59 Sn 0.06396288709455 0.88532383277721 0.55653490308700 118.710 > 43 60 Sn 0.11467616722279 0.93603711290545 0.94346509691300 118.710 > 44 61 Sn 0.88532383277721 0.06396288709455 0.94346509691300 118.710 > 45 62 Sn 0.56396288709455 0.11467616722279 0.69346509691300 118.710 > 46 63 Sn 0.43603711290545 0.88532383277721 0.69346509691300 118.710 > 47 64 Sn 0.88532383277721 0.43603711290545 0.80653490308700 118.710 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.6510092 0.0000000 0.0000000 0.0000000 11.6510092 0.0000000 0.0000000 0.0000000 12.0141511 -------------------------- Born effective charges -------------------------- 1 K 1.3880667 -0.0000000 0.3536896 0.0000000 1.2144695 0.0000000 0.4090471 0.0000000 0.9827395 2 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 0.3536896 0.0000000 0.4090471 0.9827395 3 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 -0.3536896 0.0000000 -0.4090471 0.9827395 4 K 1.3880667 -0.0000000 -0.3536896 0.0000000 1.2144695 0.0000000 -0.4090471 0.0000000 0.9827395 5 K 1.3880667 -0.0000000 0.3536896 0.0000000 1.2144695 0.0000000 0.4090471 0.0000000 0.9827395 6 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 0.3536896 0.0000000 0.4090471 0.9827395 7 K 1.2144695 -0.0000000 0.0000000 0.0000000 1.3880667 -0.3536896 0.0000000 -0.4090471 0.9827395 8 K 1.3880667 -0.0000000 -0.3536896 0.0000000 1.2144695 0.0000000 -0.4090471 0.0000000 0.9827395 9 K 1.1379713 -0.3025203 0.0834395 -0.3025203 1.1379713 -0.0834395 -0.0131482 0.0131482 1.3888277 10 K 1.1379713 0.3025203 0.0834395 0.3025203 1.1379713 0.0834395 -0.0131482 -0.0131482 1.3888277 11 K 1.1379713 0.3025203 -0.0834395 0.3025203 1.1379713 -0.0834395 0.0131482 0.0131482 1.3888277 12 K 1.1379713 -0.3025203 -0.0834395 -0.3025203 1.1379713 0.0834395 0.0131482 -0.0131482 1.3888277 13 K 1.1379713 -0.3025203 0.0834395 -0.3025203 1.1379713 -0.0834395 -0.0131482 0.0131482 1.3888277 14 K 1.1379713 0.3025203 0.0834395 0.3025203 1.1379713 0.0834395 -0.0131482 -0.0131482 1.3888277 15 K 1.1379713 0.3025203 -0.0834395 0.3025203 1.1379713 -0.0834395 0.0131482 0.0131482 1.3888277 16 K 1.1379713 -0.3025203 -0.0834395 -0.3025203 1.1379713 0.0834395 0.0131482 -0.0131482 1.3888277 17 Sn -1.2519692 -0.5400739 -0.3506658 -0.7545015 -1.1872702 -0.7860637 -0.3476277 -0.6752565 -1.1857836 18 Sn -1.1872702 0.7545015 0.7860637 0.5400739 -1.2519692 -0.3506658 0.6752565 -0.3476277 -1.1857836 19 Sn -1.1872702 0.7545015 -0.7860637 0.5400739 -1.2519692 0.3506658 -0.6752565 0.3476277 -1.1857836 20 Sn -1.2519692 0.5400739 0.3506658 0.7545015 -1.1872702 -0.7860637 0.3476277 -0.6752565 -1.1857836 21 Sn -1.2519692 0.5400739 -0.3506658 0.7545015 -1.1872702 0.7860637 -0.3476277 0.6752565 -1.1857836 22 Sn -1.1872702 -0.7545015 0.7860637 -0.5400739 -1.2519692 0.3506658 0.6752565 0.3476277 -1.1857836 23 Sn -1.1872702 -0.7545015 -0.7860637 -0.5400739 -1.2519692 -0.3506658 -0.6752565 -0.3476277 -1.1857836 24 Sn -1.2519692 -0.5400739 0.3506658 -0.7545015 -1.1872702 0.7860637 0.3476277 0.6752565 -1.1857836 25 Sn -1.2519692 -0.5400739 -0.3506658 -0.7545015 -1.1872702 -0.7860637 -0.3476277 -0.6752565 -1.1857836 26 Sn -1.1872702 0.7545015 0.7860637 0.5400739 -1.2519692 -0.3506658 0.6752565 -0.3476277 -1.1857836 27 Sn -1.1872702 0.7545015 -0.7860637 0.5400739 -1.2519692 0.3506658 -0.6752565 0.3476277 -1.1857836 28 Sn -1.2519692 0.5400739 0.3506658 0.7545015 -1.1872702 -0.7860637 0.3476277 -0.6752565 -1.1857836 29 Sn -1.2519692 0.5400739 -0.3506658 0.7545015 -1.1872702 0.7860637 -0.3476277 0.6752565 -1.1857836 30 Sn -1.1872702 -0.7545015 0.7860637 -0.5400739 -1.2519692 0.3506658 0.6752565 0.3476277 -1.1857836 31 Sn -1.1872702 -0.7545015 -0.7860637 -0.5400739 -1.2519692 -0.3506658 -0.6752565 -0.3476277 -1.1857836 32 Sn -1.2519692 -0.5400739 0.3506658 -0.7545015 -1.1872702 0.7860637 0.3476277 0.6752565 -1.1857836 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 24 ] Grid generation matrix: [ 0 4 4 ] [ 4 0 4 ] [ 3 3 0 ] 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: 0.39, Number of G-points: 299, Lambda: 0.14 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-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 0.935 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 -0.000 -0.000) 0.000 0.992 ( 0.000 0.000 -0.000) 0.000 0.992 ( -0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 -0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.305 ( -0.000 0.000 -0.000) 0.000 1.314 ( 0.000 -0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 -0.000 0.000) 0.000 1.379 ( 0.000 -0.000 -0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.384 ( -0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 -0.000 0.000) 0.000 1.422 ( 0.000 -0.000 -0.000) 0.000 1.503 ( 0.000 0.000 -0.000) 0.000 1.923 ( -0.000 -0.000 0.000) 0.000 1.923 ( 0.000 -0.000 -0.000) 0.000 2.016 ( 0.000 -0.000 0.000) 0.000 2.016 ( 0.000 -0.000 0.000) 0.000 2.038 ( 0.000 -0.000 -0.000) 0.000 2.067 ( 0.000 -0.000 0.000) 0.000 2.073 ( 0.000 0.000 -0.000) 0.000 2.121 ( 0.000 0.000 -0.000) 0.000 2.121 ( -0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 -0.000) 0.000 2.301 ( 0.000 -0.000 0.000) 0.000 2.319 ( -0.000 0.000 -0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( -0.000 0.000 -0.000) 0.000 2.475 ( 0.000 -0.000 -0.000) 0.000 2.496 ( -0.000 0.000 0.000) 0.000 2.496 ( 0.000 -0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.525 ( -0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 -0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.679 ( -0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 -0.000) 0.000 2.725 ( -0.000 0.000 0.000) 0.000 2.730 ( 0.000 -0.000 0.000) 0.000 2.824 ( 0.000 -0.000 -0.000) 0.000 2.860 ( 0.000 -0.000 -0.000) 0.000 2.862 ( 0.000 -0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.951 ( -0.000 0.000 -0.000) 0.000 2.960 ( 0.000 -0.000 -0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.003 ( -0.000 0.000 -0.000) 0.000 3.003 ( 0.000 -0.000 0.000) 0.000 3.057 ( 0.000 -0.000 -0.000) 0.000 3.104 ( 0.000 -0.000 0.000) 0.000 3.139 ( 0.000 -0.000 0.000) 0.000 3.139 ( -0.000 0.000 0.000) 0.000 3.242 ( -0.000 0.000 0.000) 0.000 3.269 ( -0.000 0.000 0.000) 0.000 3.269 ( -0.000 0.000 -0.000) 0.000 3.316 ( 0.000 -0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 -0.000 0.000) 0.000 3.381 ( -0.000 0.000 0.000) 0.000 3.451 ( -0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 -0.000 0.000) 0.000 3.505 ( -0.000 0.000 0.000) 0.000 3.521 ( 0.000 -0.000 -0.000) 0.000 3.533 ( 0.000 -0.000 0.000) 0.000 3.589 ( 0.000 0.000 -0.000) 0.000 3.639 ( -0.000 -0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 -0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 -0.000 -0.000) 0.000 3.976 ( 0.000 -0.000 -0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 -0.000 0.000) 0.000 4.150 ( 0.000 -0.000 0.000) 0.000 4.182 ( -0.000 0.000 0.000) 0.000 4.186 ( 0.000 -0.000 0.000) 0.000 4.186 ( 0.000 -0.000 -0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 5.516 ( 0.000 -0.000 -0.000) 0.000 5.549 ( 0.000 -0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.00 0.00 0.25) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 9.966 9.966 0.000) 14.094 0.491 ( 9.771 9.771 0.000) 13.818 0.820 ( 15.068 15.068 0.000) 21.309 0.929 ( -0.657 -0.657 0.000) 0.928 0.964 ( -2.013 -2.013 0.000) 2.846 1.018 ( 1.233 1.233 0.000) 1.743 1.021 ( 2.873 2.873 0.000) 4.063 1.068 ( -4.903 -4.903 0.000) 6.934 1.127 ( -4.837 -4.837 0.000) 6.840 1.159 ( -1.248 -1.248 0.000) 1.765 1.191 ( -0.932 -0.932 0.000) 1.318 1.209 ( 0.281 0.281 0.000) 0.398 1.264 ( 1.056 1.056 0.000) 1.493 1.270 ( -0.379 -0.379 0.000) 0.536 1.284 ( -1.168 -1.168 0.000) 1.652 1.293 ( -0.664 -0.664 0.000) 0.939 1.322 ( -1.541 -1.541 0.000) 2.179 1.329 ( -0.510 -0.510 0.000) 0.721 1.337 ( -0.566 -0.566 0.000) 0.800 1.401 ( 0.881 0.881 0.000) 1.246 1.403 ( -0.318 -0.318 0.000) 0.449 1.425 ( 0.485 0.485 0.000) 0.686 1.426 ( -0.690 -0.690 0.000) 0.976 1.483 ( -1.528 -1.528 0.000) 2.161 1.879 ( -0.225 -0.225 0.000) 0.318 1.943 ( -1.275 -1.275 0.000) 1.804 1.968 ( 1.416 1.416 0.000) 2.003 2.040 ( 0.583 0.583 0.000) 0.824 2.077 ( 1.107 1.107 0.000) 1.565 2.083 ( -0.185 -0.185 0.000) 0.261 2.113 ( -0.056 -0.056 0.000) 0.080 2.125 ( -0.688 -0.688 0.000) 0.973 2.145 ( 1.939 1.939 0.000) 2.742 2.260 ( 3.059 3.059 0.000) 4.325 2.281 ( -0.767 -0.767 0.000) 1.085 2.334 ( -5.155 -5.155 0.000) 7.290 2.334 ( 0.416 0.416 0.000) 0.589 2.429 ( -2.307 -2.307 0.000) 3.262 2.444 ( -0.590 -0.590 0.000) 0.834 2.495 ( 0.027 0.027 0.000) 0.038 2.498 ( 1.189 1.189 0.000) 1.681 2.525 ( 1.078 1.078 0.000) 1.524 2.603 ( -1.702 -1.702 0.000) 2.407 2.669 ( -2.067 -2.067 0.000) 2.924 2.693 ( -0.775 -0.775 0.000) 1.096 2.696 ( -0.558 -0.558 0.000) 0.790 2.702 ( 2.721 2.721 0.000) 3.848 2.715 ( 2.829 2.829 0.000) 4.000 2.729 ( -0.174 -0.174 0.000) 0.246 2.803 ( 3.467 3.467 0.000) 4.903 2.814 ( -1.908 -1.908 0.000) 2.698 2.818 ( -0.532 -0.532 0.000) 0.752 2.831 ( -0.156 -0.156 0.000) 0.221 2.882 ( -0.991 -0.991 0.000) 1.402 2.928 ( -3.517 -3.517 0.000) 4.974 3.026 ( 0.362 0.362 0.000) 0.512 3.065 ( -3.317 -3.317 0.000) 4.691 3.065 ( -1.186 -1.186 0.000) 1.677 3.084 ( -4.621 -4.621 0.000) 6.535 3.085 ( -0.248 -0.248 0.000) 0.350 3.098 ( 0.639 0.639 0.000) 0.904 3.177 ( -0.508 -0.508 0.000) 0.718 3.205 ( 3.723 3.723 0.000) 5.266 3.261 ( 0.789 0.789 0.000) 1.116 3.285 ( -0.943 -0.943 0.000) 1.334 3.349 ( 2.447 2.447 0.000) 3.460 3.369 ( 3.062 3.062 0.000) 4.331 3.377 ( 0.401 0.401 0.000) 0.567 3.453 ( -0.540 -0.540 0.000) 0.764 3.463 ( 0.399 0.399 0.000) 0.565 3.474 ( -1.813 -1.813 0.000) 2.564 3.492 ( 2.445 2.445 0.000) 3.458 3.548 ( 0.052 0.052 0.000) 0.074 3.549 ( 1.007 1.007 0.000) 1.424 3.574 ( -0.193 -0.193 0.000) 0.273 3.629 ( 1.842 1.842 0.000) 2.605 3.653 ( 1.550 1.550 0.000) 2.192 3.654 ( -1.967 -1.967 0.000) 2.782 3.670 ( -0.456 -0.456 0.000) 0.645 3.693 ( 1.077 1.077 0.000) 1.522 3.961 ( 0.902 0.902 0.000) 1.276 3.993 ( 0.378 0.378 0.000) 0.535 3.999 ( 0.750 0.750 0.000) 1.061 4.008 ( 0.970 0.970 0.000) 1.372 4.120 ( -1.788 -1.788 0.000) 2.529 4.138 ( -2.049 -2.049 0.000) 2.897 4.165 ( -0.456 -0.456 0.000) 0.645 4.165 ( 0.037 0.037 0.000) 0.053 4.169 ( -0.048 -0.048 0.000) 0.068 4.185 ( 0.258 0.258 0.000) 0.365 4.200 ( -0.156 -0.156 0.000) 0.220 4.205 ( -0.127 -0.127 0.000) 0.180 5.525 ( 0.385 0.385 0.000) 0.544 5.550 ( -0.009 -0.009 0.000) 0.013 5.561 ( -0.200 -0.200 0.000) 0.283 5.567 ( -0.357 -0.357 0.000) 0.505 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.00 0.00 -0.50) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.463 -0.463 0.000) 0.655 0.785 ( 0.463 0.463 0.000) 0.655 0.859 ( -0.084 -0.084 0.000) 0.119 0.859 ( 0.084 0.084 0.000) 0.119 0.942 ( -1.971 -1.971 0.000) 2.787 0.942 ( 1.971 1.971 0.000) 2.787 1.073 ( -2.243 -2.243 0.000) 3.172 1.073 ( 2.243 2.243 0.000) 3.172 1.123 ( -1.121 -1.121 0.000) 1.586 1.123 ( 1.121 1.121 0.000) 1.586 1.198 ( -1.526 -1.526 0.000) 2.158 1.198 ( 1.526 1.526 0.000) 2.158 1.234 ( -1.376 -1.376 0.000) 1.946 1.234 ( 1.376 1.376 0.000) 1.946 1.293 ( -0.366 -0.366 0.000) 0.517 1.293 ( 0.366 0.366 0.000) 0.517 1.334 ( -0.361 -0.361 0.000) 0.511 1.334 ( 0.361 0.361 0.000) 0.511 1.391 ( -1.150 -1.150 0.000) 1.626 1.391 ( 1.150 1.150 0.000) 1.626 1.413 ( -1.060 -1.060 0.000) 1.499 1.413 ( 1.060 1.060 0.000) 1.499 1.432 ( -2.118 -2.118 0.000) 2.996 1.432 ( 2.118 2.118 0.000) 2.996 1.899 ( -0.811 -0.811 0.000) 1.147 1.899 ( 0.811 0.811 0.000) 1.147 1.999 ( -1.042 -1.042 0.000) 1.473 1.999 ( 1.042 1.042 0.000) 1.473 2.095 ( -0.513 -0.513 0.000) 0.726 2.095 ( 0.513 0.513 0.000) 0.726 2.106 ( -0.041 -0.041 0.000) 0.059 2.106 ( 0.041 0.041 0.000) 0.059 2.256 ( -1.152 -1.152 0.000) 1.629 2.256 ( 1.152 1.152 0.000) 1.629 2.264 ( -3.068 -3.068 0.000) 4.339 2.264 ( 3.068 3.068 0.000) 4.339 2.335 ( -1.146 -1.146 0.000) 1.621 2.335 ( 1.146 1.146 0.000) 1.621 2.465 ( -1.099 -1.099 0.000) 1.554 2.465 ( 1.099 1.099 0.000) 1.554 2.571 ( -0.449 -0.449 0.000) 0.635 2.571 ( 0.449 0.449 0.000) 0.635 2.581 ( -1.758 -1.758 0.000) 2.486 2.581 ( 1.758 1.758 0.000) 2.486 2.690 ( -2.803 -2.803 0.000) 3.964 2.690 ( 2.803 2.803 0.000) 3.964 2.726 ( -1.550 -1.550 0.000) 2.192 2.726 ( 1.550 1.550 0.000) 2.192 2.766 ( -0.898 -0.898 0.000) 1.270 2.766 ( 0.898 0.898 0.000) 1.270 2.857 ( -2.585 -2.585 0.000) 3.656 2.857 ( 2.585 2.585 0.000) 3.656 2.890 ( -3.994 -3.994 0.000) 5.648 2.890 ( 3.994 3.994 0.000) 5.648 2.913 ( -3.030 -3.030 0.000) 4.285 2.913 ( 3.030 3.030 0.000) 4.285 2.915 ( -0.478 -0.478 0.000) 0.676 2.915 ( 0.478 0.478 0.000) 0.676 3.087 ( -1.699 -1.699 0.000) 2.402 3.087 ( 1.699 1.699 0.000) 2.402 3.116 ( -4.795 -4.795 0.000) 6.780 3.116 ( 4.795 4.795 0.000) 6.780 3.271 ( -2.004 -2.004 0.000) 2.835 3.271 ( 2.004 2.004 0.000) 2.835 3.318 ( -2.095 -2.095 0.000) 2.962 3.318 ( 2.095 2.095 0.000) 2.962 3.456 ( -1.539 -1.539 0.000) 2.177 3.456 ( 1.539 1.539 0.000) 2.177 3.498 ( -2.118 -2.118 0.000) 2.995 3.498 ( 2.118 2.118 0.000) 2.995 3.510 ( -2.593 -2.593 0.000) 3.668 3.510 ( 2.593 2.593 0.000) 3.668 3.546 ( -1.532 -1.532 0.000) 2.166 3.546 ( 1.532 1.532 0.000) 2.166 3.556 ( -0.296 -0.296 0.000) 0.418 3.556 ( 0.296 0.296 0.000) 0.418 3.686 ( -0.565 -0.565 0.000) 0.799 3.686 ( 0.565 0.565 0.000) 0.799 3.694 ( -1.000 -1.000 0.000) 1.415 3.694 ( 1.000 1.000 0.000) 1.415 4.000 ( -0.260 -0.260 0.000) 0.368 4.000 ( 0.260 0.260 0.000) 0.368 4.024 ( -0.288 -0.288 0.000) 0.407 4.024 ( 0.288 0.288 0.000) 0.407 4.059 ( -0.451 -0.451 0.000) 0.638 4.059 ( 0.451 0.451 0.000) 0.638 4.155 ( -0.002 -0.002 0.000) 0.002 4.155 ( 0.002 0.002 0.000) 0.002 4.187 ( -0.529 -0.529 0.000) 0.749 4.187 ( 0.529 0.529 0.000) 0.749 4.203 ( -0.094 -0.094 0.000) 0.133 4.203 ( 0.094 0.094 0.000) 0.133 5.543 ( -0.330 -0.330 0.000) 0.467 5.543 ( 0.330 0.330 0.000) 0.467 5.556 ( -0.064 -0.064 0.000) 0.090 5.556 ( 0.064 0.064 0.000) 0.090 ======================= Grid point 5 (4/18) ======================= q-point: (-0.29 -0.04 0.04) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 -13.190 -8.751) 15.829 0.531 ( 0.000 -11.458 -13.183) 17.467 0.690 ( 0.000 -16.164 -12.766) 20.597 0.896 ( -0.000 -2.701 3.552) 4.462 0.896 ( -0.000 -2.429 4.697) 5.288 1.042 ( 0.000 0.707 -2.733) 2.823 1.046 ( 0.000 0.571 -2.630) 2.691 1.106 ( -0.000 6.554 3.151) 7.272 1.118 ( -0.000 2.193 7.304) 7.626 1.149 ( -0.000 2.486 1.588) 2.950 1.159 ( -0.000 -0.623 4.449) 4.492 1.197 ( -0.000 -0.820 3.849) 3.935 1.226 ( 0.000 2.911 -1.349) 3.209 1.261 ( -0.000 1.465 0.514) 1.553 1.270 ( 0.000 1.285 -3.235) 3.481 1.325 ( -0.000 0.597 6.535) 6.562 1.333 ( 0.000 -0.989 -1.274) 1.613 1.368 ( -0.000 1.219 0.450) 1.299 1.380 ( 0.000 2.480 -0.838) 2.618 1.387 ( 0.000 0.058 -0.481) 0.485 1.410 ( 0.000 1.054 -3.623) 3.774 1.416 ( 0.000 0.873 -1.022) 1.344 1.437 ( 0.000 0.449 -1.251) 1.329 1.493 ( -0.000 1.113 0.941) 1.458 1.899 ( -0.000 -1.074 1.102) 1.539 1.928 ( -0.000 -1.289 0.610) 1.426 1.995 ( -0.000 0.950 0.382) 1.024 1.997 ( 0.000 1.899 -1.922) 2.702 2.059 ( 0.000 -1.744 -1.442) 2.263 2.100 ( -0.000 -3.375 2.583) 4.250 2.123 ( 0.000 -0.321 -0.468) 0.567 2.139 ( 0.000 -0.223 -3.119) 3.127 2.143 ( -0.000 -0.055 0.027) 0.061 2.226 ( 0.000 -2.702 -2.590) 3.743 2.283 ( -0.000 1.288 1.457) 1.945 2.357 ( 0.000 -1.013 -0.504) 1.131 2.406 ( -0.000 1.844 3.843) 4.263 2.410 ( -0.000 1.944 2.110) 2.869 2.427 ( -0.000 1.280 1.438) 1.925 2.461 ( 0.000 -0.253 -0.156) 0.298 2.495 ( 0.000 0.372 -2.442) 2.470 2.516 ( -0.000 -2.096 1.262) 2.447 2.584 ( -0.000 1.936 0.502) 2.001 2.622 ( -0.000 0.336 3.004) 3.023 2.647 ( -0.000 3.115 1.933) 3.666 2.657 ( -0.000 -3.806 2.226) 4.409 2.700 ( -0.000 -6.705 2.651) 7.210 2.700 ( -0.000 -0.740 1.458) 1.635 2.761 ( -0.000 5.732 0.319) 5.741 2.809 ( -0.000 -0.670 2.636) 2.720 2.828 ( 0.000 -0.913 -3.201) 3.329 2.835 ( 0.000 1.107 -1.289) 1.699 2.895 ( 0.000 6.722 -1.049) 6.804 2.910 ( 0.000 1.308 -6.864) 6.987 2.967 ( -0.000 0.119 3.297) 3.299 2.975 ( 0.000 1.848 -1.736) 2.535 3.010 ( -0.000 4.660 0.313) 4.671 3.067 ( -0.000 -2.721 1.861) 3.297 3.122 ( -0.000 1.786 0.177) 1.795 3.124 ( 0.000 -1.481 -2.379) 2.802 3.156 ( 0.000 1.607 -4.011) 4.321 3.193 ( 0.000 -0.958 -0.705) 1.190 3.201 ( -0.000 -0.753 0.215) 0.783 3.263 ( 0.000 0.038 -0.429) 0.430 3.315 ( 0.000 -1.095 -1.463) 1.828 3.342 ( 0.000 1.363 -2.197) 2.585 3.386 ( 0.000 -3.255 -0.361) 3.275 3.405 ( 0.000 -1.709 -3.202) 3.629 3.443 ( -0.000 1.474 0.054) 1.475 3.455 ( -0.000 0.117 3.126) 3.128 3.481 ( -0.000 -2.261 1.441) 2.681 3.483 ( 0.000 -1.847 -0.942) 2.073 3.502 ( 0.000 -1.336 -0.211) 1.352 3.589 ( 0.000 1.320 -1.483) 1.985 3.590 ( 0.000 -0.213 -2.749) 2.757 3.603 ( -0.000 -0.057 2.007) 2.008 3.603 ( 0.000 -0.393 -2.183) 2.218 3.646 ( -0.000 1.678 3.290) 3.693 3.671 ( -0.000 0.293 0.352) 0.458 3.687 ( -0.000 -1.814 0.436) 1.865 3.963 ( 0.000 -1.704 -1.115) 2.036 3.985 ( 0.000 -2.088 -0.315) 2.111 4.012 ( 0.000 -1.008 -2.182) 2.403 4.017 ( 0.000 -1.174 -1.616) 1.997 4.136 ( -0.000 1.532 2.761) 3.158 4.136 ( -0.000 1.633 2.775) 3.220 4.146 ( 0.000 0.983 -0.232) 1.010 4.161 ( -0.000 0.263 0.927) 0.964 4.166 ( -0.000 -0.580 0.437) 0.726 4.184 ( -0.000 0.431 0.252) 0.499 4.186 ( -0.000 0.378 0.884) 0.962 4.201 ( -0.000 0.183 0.010) 0.183 5.525 ( 0.000 -0.440 -0.468) 0.642 5.551 ( 0.000 -0.140 -0.012) 0.141 5.558 ( -0.000 0.279 0.525) 0.595 5.567 ( -0.000 0.409 0.439) 0.600 ======================= Grid point 7 (5/18) ======================= q-point: (-0.29 -0.04 0.54) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 9.885 1.435 -3.744) 10.667 0.802 ( 5.956 3.723 -8.429) 10.972 0.845 ( -7.468 -0.460 2.320) 7.834 0.904 ( -2.100 -2.035 -0.387) 2.949 0.962 ( 2.581 -1.890 1.591) 3.573 0.998 ( -3.462 2.820 5.047) 6.739 1.024 ( -2.471 1.994 -2.185) 3.854 1.077 ( 0.889 1.478 -2.130) 2.741 1.083 ( -1.920 0.224 -0.030) 1.934 1.110 ( -1.088 0.386 3.803) 3.975 1.128 ( 1.076 0.179 -0.744) 1.321 1.178 ( 0.258 -1.714 3.840) 4.213 1.218 ( -1.383 0.241 -2.119) 2.541 1.259 ( 0.144 1.931 -2.043) 2.815 1.284 ( 0.067 0.830 1.810) 1.992 1.315 ( -0.644 1.437 0.000) 1.575 1.324 ( 1.188 0.119 2.620) 2.879 1.336 ( 0.500 0.088 1.049) 1.166 1.366 ( 2.119 0.398 -2.133) 3.032 1.374 ( -0.607 -0.573 -0.962) 1.273 1.391 ( -0.934 -0.312 0.967) 1.380 1.417 ( -0.084 -1.204 -1.979) 2.318 1.425 ( 1.459 -0.752 1.979) 2.571 1.448 ( -0.838 -0.275 0.673) 1.110 1.917 ( 1.442 -1.329 -0.872) 2.146 1.931 ( -1.062 -0.620 -0.189) 1.244 1.963 ( -0.748 -0.897 0.513) 1.276 1.984 ( 0.070 0.167 1.768) 1.778 2.078 ( -1.133 0.833 -0.585) 1.523 2.099 ( 2.782 -0.986 1.801) 3.457 2.149 ( 0.109 0.114 -3.107) 3.111 2.180 ( 1.649 0.705 0.050) 1.794 2.210 ( -1.447 1.362 0.531) 2.057 2.225 ( -0.209 1.070 2.574) 2.796 2.262 ( 2.031 -2.274 -3.854) 4.914 2.305 ( -1.865 0.692 0.115) 1.993 2.347 ( -0.568 -1.304 -1.794) 2.289 2.401 ( -0.627 0.900 3.512) 3.679 2.403 ( -2.240 -2.433 -3.553) 4.854 2.462 ( 1.627 -1.123 1.930) 2.763 2.539 ( -1.971 1.432 -0.628) 2.516 2.543 ( 0.452 1.159 0.560) 1.364 2.562 ( 2.153 0.747 0.303) 2.299 2.594 ( -1.638 0.104 1.913) 2.521 2.655 ( 0.001 2.984 0.209) 2.991 2.658 ( -0.583 0.710 0.249) 0.952 2.751 ( -2.141 0.801 -2.486) 3.377 2.761 ( -4.243 0.076 -0.996) 4.359 2.773 ( -0.516 -1.339 -0.376) 1.484 2.787 ( 0.587 1.824 0.588) 2.005 2.795 ( 1.505 1.231 1.143) 2.255 2.805 ( 2.360 0.146 1.145) 2.627 2.860 ( 1.686 -0.192 -1.427) 2.217 2.870 ( -3.167 1.350 -1.111) 3.618 2.937 ( 0.946 -2.343 -0.901) 2.683 2.967 ( -0.098 -3.187 1.896) 3.709 2.991 ( -0.914 -2.147 -2.589) 3.485 3.027 ( 0.107 -2.613 1.082) 2.830 3.031 ( 3.066 1.160 0.891) 3.397 3.055 ( 0.163 -3.899 2.522) 4.647 3.171 ( 0.335 -1.210 -3.018) 3.269 3.197 ( -0.053 -0.731 0.968) 1.214 3.238 ( -1.142 -2.298 1.332) 2.891 3.245 ( 2.125 -1.076 1.559) 2.846 3.360 ( 0.737 0.907 -0.500) 1.272 3.376 ( 0.895 0.897 -0.226) 1.287 3.402 ( 0.374 0.353 0.074) 0.520 3.429 ( 1.261 2.224 0.318) 2.577 3.457 ( -0.082 -0.503 -3.144) 3.185 3.481 ( 1.470 1.158 -1.143) 2.193 3.494 ( -0.328 1.428 0.649) 1.603 3.514 ( 0.656 0.675 0.464) 1.050 3.552 ( -2.118 -0.544 1.151) 2.471 3.560 ( 0.081 0.412 -0.910) 1.003 3.574 ( -0.043 -1.531 0.984) 1.820 3.602 ( -2.187 -0.190 0.231) 2.207 3.611 ( 0.859 2.544 -1.843) 3.257 3.663 ( 0.837 1.555 1.990) 2.660 3.676 ( -0.567 0.598 -1.295) 1.535 3.702 ( 0.276 -0.503 1.508) 1.614 4.000 ( 1.157 0.057 -0.539) 1.278 4.008 ( 0.842 -0.399 -0.132) 0.941 4.028 ( 0.023 -0.669 -0.583) 0.887 4.043 ( -0.063 -0.362 -0.859) 0.934 4.075 ( -1.003 -0.467 -0.189) 1.122 4.100 ( -0.139 -0.539 -1.306) 1.420 4.121 ( -0.776 0.306 1.613) 1.816 4.148 ( -0.976 -0.258 1.630) 1.917 4.179 ( 0.051 0.624 -0.208) 0.660 4.181 ( -0.031 0.483 -0.393) 0.623 4.196 ( 0.414 0.212 0.149) 0.488 4.197 ( -0.533 0.366 0.140) 0.662 5.540 ( 0.515 0.222 -0.429) 0.706 5.549 ( -0.449 0.128 0.499) 0.683 5.552 ( 0.029 -0.185 -0.247) 0.310 5.556 ( -0.257 -0.117 0.191) 0.341 ======================= Grid point 9 (6/18) ======================= q-point: ( 0.42 -0.08 0.08) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -0.000 7.932 10.099) 12.842 0.771 ( -0.000 11.902 4.120) 12.595 0.867 ( 0.000 -8.989 -3.749) 9.739 0.927 ( 0.000 -0.828 -2.013) 2.177 0.948 ( 0.000 -7.930 -3.905) 8.840 0.971 ( 0.000 3.599 -2.178) 4.206 1.002 ( -0.000 -0.276 4.564) 4.573 1.055 ( -0.000 4.226 0.598) 4.268 1.064 ( 0.000 -4.297 -0.616) 4.341 1.097 ( 0.000 0.524 -4.538) 4.568 1.169 ( -0.000 -1.514 2.813) 3.194 1.178 ( 0.000 -3.414 -0.517) 3.453 1.201 ( 0.000 1.339 -0.285) 1.369 1.238 ( 0.000 -0.005 -3.661) 3.661 1.251 ( -0.000 1.662 1.580) 2.293 1.307 ( 0.000 -0.689 -0.482) 0.841 1.340 ( 0.000 -0.087 -0.387) 0.396 1.341 ( 0.000 0.319 -2.723) 2.742 1.363 ( -0.000 0.951 2.904) 3.056 1.386 ( -0.000 0.412 1.687) 1.737 1.395 ( -0.000 -0.788 0.287) 0.839 1.424 ( 0.000 2.169 -2.342) 3.193 1.437 ( -0.000 0.395 1.369) 1.425 1.453 ( 0.000 -1.764 -0.622) 1.870 1.938 ( -0.000 -2.841 0.893) 2.978 1.953 ( 0.000 0.984 -0.383) 1.056 1.963 ( -0.000 1.173 0.160) 1.184 1.978 ( 0.000 1.061 -1.715) 2.017 2.089 ( -0.000 1.237 2.980) 3.227 2.109 ( -0.000 -1.482 1.413) 2.048 2.145 ( 0.000 1.575 -2.020) 2.561 2.160 ( 0.000 0.176 -4.439) 4.442 2.182 ( -0.000 2.910 1.307) 3.190 2.216 ( 0.000 -3.162 -1.717) 3.598 2.279 ( -0.000 1.927 2.252) 2.964 2.295 ( -0.000 -2.815 0.908) 2.958 2.376 ( 0.000 -1.170 -1.035) 1.562 2.386 ( 0.000 -0.606 -2.927) 2.989 2.463 ( -0.000 -2.136 3.899) 4.445 2.490 ( -0.000 2.024 2.768) 3.429 2.497 ( -0.000 2.476 3.091) 3.961 2.525 ( -0.000 -1.467 0.352) 1.508 2.543 ( 0.000 0.033 -3.093) 3.093 2.583 ( 0.000 -3.068 -4.040) 5.073 2.617 ( -0.000 1.168 1.658) 2.028 2.647 ( 0.000 -2.986 -1.189) 3.214 2.746 ( -0.000 -4.483 1.313) 4.671 2.750 ( 0.000 3.683 -0.168) 3.687 2.763 ( 0.000 -3.502 -0.334) 3.517 2.769 ( 0.000 3.777 -0.141) 3.780 2.801 ( -0.000 -4.711 1.440) 4.926 2.838 ( 0.000 4.172 -2.309) 4.768 2.846 ( -0.000 -1.745 3.784) 4.166 2.869 ( -0.000 2.761 0.600) 2.826 2.967 ( -0.000 1.327 0.291) 1.359 2.995 ( -0.000 0.265 1.636) 1.657 3.005 ( 0.000 -0.118 -3.264) 3.266 3.027 ( -0.000 -2.002 2.865) 3.495 3.037 ( 0.000 1.737 -3.279) 3.711 3.114 ( 0.000 0.302 -5.565) 5.573 3.185 ( -0.000 0.222 3.189) 3.197 3.241 ( 0.000 0.546 -1.189) 1.308 3.245 ( -0.000 -0.582 1.240) 1.370 3.261 ( 0.000 3.228 -1.546) 3.579 3.359 ( -0.000 2.934 1.095) 3.131 3.366 ( -0.000 1.702 0.340) 1.735 3.410 ( 0.000 -1.092 -0.461) 1.186 3.418 ( 0.000 -2.327 -2.158) 3.174 3.431 ( -0.000 -0.670 1.544) 1.684 3.458 ( 0.000 2.331 -1.174) 2.610 3.491 ( -0.000 0.420 2.470) 2.505 3.512 ( 0.000 0.222 -0.201) 0.300 3.526 ( -0.000 0.247 1.900) 1.916 3.559 ( -0.000 -2.024 1.417) 2.471 3.566 ( -0.000 -0.168 2.625) 2.631 3.596 ( 0.000 -2.146 -0.889) 2.323 3.618 ( 0.000 0.079 -2.755) 2.756 3.623 ( 0.000 1.467 -1.751) 2.284 3.681 ( -0.000 0.480 1.479) 1.555 3.709 ( 0.000 -0.121 -1.431) 1.436 4.001 ( -0.000 1.347 0.853) 1.595 4.018 ( 0.000 0.434 -0.494) 0.658 4.038 ( -0.000 1.135 2.185) 2.462 4.041 ( -0.000 1.146 1.625) 1.989 4.095 ( 0.000 -1.901 -2.045) 2.793 4.096 ( 0.000 -1.763 -2.324) 2.917 4.125 ( -0.000 -0.652 0.870) 1.087 4.142 ( 0.000 -0.732 -0.749) 1.047 4.172 ( -0.000 -0.075 0.375) 0.383 4.175 ( -0.000 -0.338 0.115) 0.357 4.190 ( -0.000 -0.742 0.196) 0.767 4.194 ( 0.000 0.816 -0.137) 0.827 5.538 ( -0.000 0.611 0.476) 0.775 5.548 ( 0.000 -0.583 -0.572) 0.817 5.554 ( -0.000 0.155 0.217) 0.267 5.558 ( 0.000 -0.414 -0.138) 0.437 ======================= Grid point 10 (7/18) ======================= q-point: (-0.58 -0.08 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 5.312 -5.312 -6.432) 9.890 0.818 ( 4.096 -4.096 2.744) 6.410 0.845 ( 5.654 -5.654 -6.177) 10.104 0.882 ( 1.476 -1.476 2.138) 2.988 0.958 ( -2.690 2.690 5.114) 6.374 1.006 ( -1.076 1.076 4.307) 4.568 1.011 ( 0.503 -0.503 -4.103) 4.164 1.059 ( -1.712 1.712 2.908) 3.784 1.072 ( -0.909 0.909 -0.848) 1.541 1.093 ( 0.830 -0.830 -3.880) 4.053 1.125 ( 0.809 -0.809 -0.145) 1.153 1.182 ( 0.582 -0.582 4.944) 5.012 1.185 ( 3.488 -3.488 -0.727) 4.987 1.219 ( -2.134 2.134 -1.985) 3.612 1.280 ( 0.190 -0.190 -1.750) 1.770 1.324 ( -1.043 1.043 1.614) 2.186 1.329 ( -0.381 0.381 -0.994) 1.131 1.367 ( -0.140 0.140 1.136) 1.153 1.370 ( 0.480 -0.480 -2.115) 2.221 1.377 ( -1.227 1.227 -0.120) 1.740 1.426 ( -0.862 0.862 1.147) 1.674 1.431 ( 0.294 -0.294 0.312) 0.519 1.454 ( -1.904 1.904 -1.780) 3.228 1.470 ( -1.768 1.768 -0.497) 2.549 1.884 ( 0.696 -0.696 -0.661) 1.186 1.928 ( 1.120 -1.120 1.136) 1.949 1.988 ( -0.530 0.530 0.026) 0.750 1.992 ( -2.020 2.020 0.556) 2.910 2.071 ( -0.184 0.184 -2.954) 2.966 2.129 ( 2.363 -2.363 -2.804) 4.363 2.149 ( -0.679 0.679 -1.123) 1.478 2.157 ( 0.831 -0.831 1.565) 1.957 2.206 ( 0.897 -0.897 -0.827) 1.514 2.253 ( -0.595 0.595 0.013) 0.841 2.259 ( -0.697 0.697 -1.498) 1.793 2.316 ( -1.235 1.235 5.249) 5.532 2.352 ( -0.448 0.448 3.821) 3.873 2.368 ( -0.446 0.446 2.588) 2.664 2.393 ( 0.107 -0.107 -3.491) 3.494 2.476 ( 0.628 -0.628 0.555) 1.047 2.508 ( 2.243 -2.243 -0.054) 3.173 2.521 ( -1.743 1.743 -0.082) 2.466 2.581 ( 2.146 -2.146 -2.635) 4.019 2.614 ( -1.061 1.061 1.301) 1.986 2.636 ( 0.734 -0.734 0.886) 1.365 2.643 ( 2.028 -2.028 0.362) 2.891 2.680 ( 3.307 -3.307 1.968) 5.074 2.684 ( 2.185 -2.185 2.575) 4.022 2.732 ( -1.657 1.657 -0.355) 2.370 2.777 ( 0.918 -0.918 0.916) 1.589 2.794 ( 1.757 -1.757 4.357) 5.015 2.856 ( -2.111 2.111 2.068) 3.632 2.861 ( -0.168 0.168 -1.237) 1.259 2.918 ( -4.465 4.465 1.311) 6.449 2.957 ( -0.644 0.644 -1.966) 2.166 2.998 ( -2.005 2.005 -0.850) 2.961 3.046 ( -2.635 2.635 -1.678) 4.087 3.054 ( -4.244 4.244 -3.760) 7.082 3.080 ( -0.260 0.260 -2.762) 2.787 3.129 ( -1.129 1.129 1.178) 1.984 3.157 ( -1.077 1.077 0.189) 1.535 3.181 ( -0.673 0.673 1.375) 1.673 3.235 ( -1.003 1.003 -5.594) 5.771 3.296 ( -1.853 1.853 -1.571) 3.055 3.354 ( 1.568 -1.568 -0.525) 2.279 3.389 ( 0.717 -0.717 0.032) 1.014 3.411 ( -0.678 0.678 -2.591) 2.763 3.425 ( 1.996 -1.996 1.449) 3.174 3.448 ( 0.744 -0.744 0.437) 1.139 3.450 ( 2.730 -2.730 -0.197) 3.866 3.477 ( -0.638 0.638 -2.580) 2.733 3.522 ( -0.721 0.721 2.546) 2.742 3.528 ( 2.169 -2.169 -1.457) 3.396 3.547 ( 1.451 -1.451 1.932) 2.818 3.573 ( -0.573 0.573 2.918) 3.028 3.588 ( -0.060 0.060 -0.724) 0.729 3.619 ( -0.013 0.013 1.614) 1.614 3.656 ( 0.176 -0.176 0.604) 0.653 3.678 ( 0.084 -0.084 -2.463) 2.466 3.694 ( 0.595 -0.595 -0.939) 1.261 4.001 ( 0.304 -0.304 -2.037) 2.082 4.012 ( 0.511 -0.511 -1.592) 1.748 4.042 ( -0.085 0.085 -0.576) 0.589 4.046 ( -0.885 0.885 1.210) 1.741 4.071 ( -0.498 0.498 2.693) 2.783 4.094 ( 0.702 -0.702 -0.472) 1.100 4.117 ( -0.514 0.514 2.548) 2.649 4.137 ( 0.065 -0.065 -0.005) 0.093 4.172 ( 0.538 -0.538 0.481) 0.900 4.180 ( 0.352 -0.352 0.284) 0.574 4.186 ( 0.390 -0.390 -0.474) 0.727 4.200 ( -0.015 0.015 0.234) 0.235 5.540 ( 0.354 -0.354 -0.580) 0.766 5.548 ( -0.107 0.107 0.320) 0.354 5.552 ( 0.161 -0.161 0.043) 0.231 5.554 ( -0.239 0.239 0.531) 0.629 ======================= Grid point 12 (8/18) ======================= q-point: ( 0.42 -0.08 -0.17) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -8.107 8.107 6.363) 13.113 0.639 ( -7.264 7.264 14.272) 17.584 0.866 ( -11.426 11.426 4.280) 16.716 0.892 ( -1.420 1.420 -2.204) 2.982 0.930 ( -0.801 0.801 -2.773) 2.995 1.029 ( 2.745 -2.745 0.135) 3.884 1.040 ( 0.901 -0.901 0.622) 1.417 1.067 ( 1.371 -1.371 -0.862) 2.122 1.121 ( 1.778 -1.778 -0.743) 2.623 1.135 ( 0.317 -0.317 -5.432) 5.450 1.139 ( 0.789 -0.789 -3.959) 4.113 1.182 ( 1.782 -1.782 0.441) 2.559 1.213 ( -0.946 0.946 -3.239) 3.504 1.259 ( 1.115 -1.115 3.087) 3.467 1.268 ( -0.322 0.322 -0.529) 0.698 1.312 ( 0.726 -0.726 -5.015) 5.119 1.339 ( -0.467 0.467 0.982) 1.183 1.342 ( 1.324 -1.324 0.654) 1.984 1.376 ( 1.005 -1.005 0.741) 1.603 1.395 ( -0.051 0.051 0.733) 0.736 1.404 ( 0.648 -0.648 1.795) 2.016 1.409 ( 0.118 -0.118 0.224) 0.279 1.433 ( 0.727 -0.727 0.765) 1.282 1.479 ( 1.287 -1.287 -0.728) 1.960 1.879 ( -0.056 0.056 0.008) 0.079 1.941 ( -0.481 0.481 -0.360) 0.770 1.979 ( 0.448 -0.448 1.051) 1.227 2.014 ( 1.212 -1.212 -1.991) 2.627 2.042 ( -0.594 0.594 -0.492) 0.973 2.092 ( -0.713 0.713 0.655) 1.202 2.139 ( -0.039 0.039 1.609) 1.610 2.163 ( -1.566 1.566 2.671) 3.469 2.173 ( -2.202 2.202 1.183) 3.331 2.252 ( -0.999 0.999 -0.608) 1.538 2.258 ( 1.989 -1.989 -1.173) 3.047 2.342 ( 2.368 -2.368 1.474) 3.659 2.355 ( 0.138 -0.138 1.272) 1.287 2.417 ( -0.478 0.478 -3.984) 4.041 2.418 ( 0.330 -0.330 -3.067) 3.103 2.468 ( 1.522 -1.522 3.044) 3.728 2.516 ( -1.328 1.328 -0.787) 2.036 2.530 ( -0.341 0.341 -1.634) 1.703 2.569 ( 1.656 -1.656 -1.215) 2.638 2.645 ( 1.284 -1.284 -1.799) 2.556 2.656 ( -1.772 1.772 -1.705) 3.030 2.668 ( -1.970 1.970 -2.245) 3.577 2.706 ( -2.292 2.292 -0.452) 3.273 2.715 ( 0.387 -0.387 0.160) 0.570 2.728 ( -0.368 0.368 -1.091) 1.209 2.803 ( -0.323 0.323 -1.245) 1.326 2.838 ( -0.857 0.857 1.410) 1.860 2.851 ( 1.713 -1.713 0.041) 2.423 2.872 ( 1.627 -1.627 -0.134) 2.304 2.889 ( -0.423 0.423 5.790) 5.821 2.928 ( 4.317 -4.317 -0.470) 6.123 2.975 ( -0.534 0.534 -0.092) 0.761 3.020 ( 2.601 -2.601 -1.302) 3.903 3.044 ( 0.814 -0.814 -2.070) 2.369 3.069 ( 0.832 -0.832 -1.333) 1.778 3.108 ( 2.885 -2.885 1.783) 4.452 3.143 ( 0.806 -0.806 4.187) 4.339 3.195 ( 0.823 -0.823 0.566) 1.295 3.213 ( -0.609 0.609 -3.519) 3.623 3.252 ( -1.240 1.240 2.738) 3.252 3.343 ( -0.874 0.874 1.498) 1.943 3.348 ( -0.423 0.423 2.660) 2.726 3.398 ( -1.919 1.919 1.002) 2.893 3.399 ( -0.002 0.002 2.895) 2.895 3.435 ( -0.634 0.634 -0.718) 1.148 3.458 ( -0.244 0.244 -0.124) 0.367 3.482 ( -1.573 1.573 -1.130) 2.495 3.488 ( -0.289 0.289 1.620) 1.670 3.560 ( 0.453 -0.453 -0.055) 0.644 3.567 ( -1.937 1.937 0.365) 2.763 3.577 ( 0.051 -0.051 0.078) 0.107 3.620 ( 1.758 -1.758 -2.420) 3.469 3.628 ( -0.636 0.636 1.165) 1.472 3.658 ( 0.377 -0.377 -1.223) 1.334 3.658 ( -1.499 1.499 -0.162) 2.126 3.689 ( -0.573 0.573 -0.241) 0.845 3.971 ( -0.937 0.937 1.144) 1.751 3.990 ( -0.578 0.578 0.552) 0.986 4.022 ( -0.629 0.629 1.248) 1.532 4.031 ( -0.913 0.913 2.295) 2.633 4.110 ( 1.724 -1.724 -2.158) 3.256 4.119 ( 1.298 -1.298 -1.057) 2.118 4.137 ( 0.541 -0.541 -1.327) 1.531 4.170 ( 0.618 -0.618 -2.474) 2.624 4.176 ( -0.700 0.700 0.411) 1.072 4.178 ( -0.039 0.039 0.387) 0.391 4.185 ( -0.121 0.121 -0.374) 0.411 4.204 ( -0.031 0.031 -0.271) 0.275 5.530 ( -0.380 0.380 0.461) 0.707 5.551 ( -0.041 0.041 0.071) 0.091 5.556 ( 0.159 -0.159 -0.461) 0.513 5.563 ( 0.325 -0.325 -0.414) 0.619 ======================= Grid point 13 (9/18) ======================= q-point: ( 0.13 -0.12 0.12) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 0.000 14.632 0.000) 14.632 0.385 ( 0.000 16.737 0.000) 16.737 0.587 ( 0.000 24.188 0.000) 24.188 0.948 ( 0.000 1.082 0.000) 1.082 0.974 ( 0.000 3.033 0.000) 3.033 0.982 ( -0.000 -1.031 -0.000) 1.031 1.001 ( -0.000 -0.010 -0.000) 0.010 1.132 ( -0.000 -4.785 -0.000) 4.785 1.166 ( -0.000 -2.190 -0.000) 2.190 1.192 ( -0.000 -2.577 -0.000) 2.577 1.198 ( -0.000 -2.693 -0.000) 2.693 1.222 ( -0.000 -1.232 -0.000) 1.232 1.241 ( 0.000 1.348 0.000) 1.348 1.264 ( -0.000 -2.415 -0.000) 2.415 1.302 ( -0.000 -1.339 -0.000) 1.339 1.311 ( -0.000 -4.158 -0.000) 4.158 1.329 ( -0.000 -1.999 -0.000) 1.999 1.340 ( 0.000 1.222 0.000) 1.222 1.370 ( -0.000 -0.314 -0.000) 0.314 1.370 ( -0.000 -1.104 -0.000) 1.104 1.398 ( -0.000 -0.740 -0.000) 0.740 1.427 ( 0.000 0.411 0.000) 0.411 1.427 ( -0.000 -0.193 -0.000) 0.193 1.502 ( -0.000 -1.014 -0.000) 1.014 1.911 ( 0.000 1.267 0.000) 1.267 1.939 ( 0.000 0.770 0.000) 0.770 1.974 ( -0.000 -1.907 -0.000) 1.907 2.004 ( -0.000 -0.611 -0.000) 0.611 2.039 ( -0.000 -0.228 -0.000) 0.228 2.104 ( 0.000 0.586 0.000) 0.586 2.111 ( 0.000 0.714 0.000) 0.714 2.137 ( 0.000 4.158 0.000) 4.158 2.151 ( 0.000 2.726 0.000) 2.726 2.198 ( 0.000 3.505 0.000) 3.505 2.296 ( -0.000 -0.856 -0.000) 0.856 2.352 ( 0.000 0.994 0.000) 0.994 2.426 ( -0.000 -4.628 -0.000) 4.628 2.442 ( -0.000 -1.370 -0.000) 1.370 2.457 ( -0.000 -1.927 -0.000) 1.927 2.460 ( -0.000 -1.549 -0.000) 1.549 2.470 ( -0.000 -1.521 -0.000) 1.521 2.529 ( 0.000 2.690 0.000) 2.690 2.590 ( -0.000 -3.895 -0.000) 3.895 2.661 ( -0.000 -4.188 -0.000) 4.188 2.666 ( 0.000 3.940 0.000) 3.940 2.692 ( 0.000 2.038 0.000) 2.038 2.704 ( -0.000 -2.032 -0.000) 2.032 2.756 ( 0.000 2.602 0.000) 2.602 2.759 ( 0.000 2.305 0.000) 2.305 2.766 ( -0.000 -5.501 -0.000) 5.501 2.817 ( -0.000 -1.610 -0.000) 1.610 2.842 ( -0.000 -3.396 -0.000) 3.396 2.846 ( 0.000 0.767 0.000) 0.767 2.855 ( -0.000 -1.173 -0.000) 1.173 2.963 ( -0.000 -2.295 -0.000) 2.295 3.015 ( -0.000 -0.072 -0.000) 0.072 3.016 ( -0.000 -5.044 -0.000) 5.044 3.081 ( 0.000 4.286 0.000) 4.286 3.110 ( 0.000 6.927 0.000) 6.927 3.113 ( -0.000 -0.863 -0.000) 0.863 3.144 ( -0.000 -2.455 -0.000) 2.455 3.152 ( 0.000 5.776 0.000) 5.776 3.249 ( -0.000 -1.497 -0.000) 1.497 3.251 ( 0.000 0.985 0.000) 0.985 3.259 ( -0.000 -2.355 -0.000) 2.355 3.319 ( -0.000 -1.345 -0.000) 1.345 3.365 ( 0.000 0.632 0.000) 0.632 3.381 ( 0.000 4.431 0.000) 4.431 3.446 ( -0.000 -0.776 -0.000) 0.776 3.485 ( 0.000 1.046 0.000) 1.046 3.492 ( 0.000 0.735 0.000) 0.735 3.503 ( -0.000 -0.428 -0.000) 0.428 3.524 ( 0.000 0.150 0.000) 0.150 3.525 ( 0.000 0.443 0.000) 0.443 3.571 ( 0.000 3.346 0.000) 3.346 3.574 ( -0.000 -1.400 -0.000) 1.400 3.623 ( -0.000 -0.568 -0.000) 0.568 3.678 ( -0.000 -1.230 -0.000) 1.230 3.679 ( -0.000 -1.081 -0.000) 1.081 3.693 ( 0.000 2.579 0.000) 2.579 3.958 ( 0.000 1.593 0.000) 1.593 3.986 ( 0.000 0.815 0.000) 0.815 3.986 ( 0.000 0.953 0.000) 0.953 3.999 ( 0.000 1.612 0.000) 1.612 4.142 ( -0.000 -0.703 -0.000) 0.703 4.163 ( 0.000 1.487 0.000) 1.487 4.168 ( -0.000 -1.855 -0.000) 1.855 4.168 ( -0.000 -1.277 -0.000) 1.277 4.175 ( -0.000 -0.674 -0.000) 0.674 4.182 ( -0.000 -1.395 -0.000) 1.395 4.194 ( -0.000 -1.166 -0.000) 1.166 4.202 ( -0.000 -0.319 -0.000) 0.319 5.521 ( 0.000 0.430 0.000) 0.430 5.550 ( 0.000 0.081 0.000) 0.081 5.563 ( -0.000 -0.294 -0.000) 0.294 5.572 ( -0.000 -0.489 -0.000) 0.489 ======================= Grid point 14 (10/18) ======================= q-point: ( 0.13 -0.12 0.38) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 5.245 9.454 0.000) 10.812 0.739 ( 1.612 10.911 0.000) 11.030 0.877 ( -1.597 -5.474 -0.000) 5.702 0.888 ( -2.122 -4.757 -0.000) 5.209 0.986 ( -3.921 -0.014 0.000) 3.921 0.994 ( 1.822 -2.027 -0.000) 2.726 1.043 ( -1.092 -0.349 0.000) 1.147 1.058 ( 3.252 -1.908 -0.000) 3.770 1.073 ( 3.357 0.785 -0.000) 3.448 1.109 ( -0.515 -1.528 -0.000) 1.612 1.170 ( 2.758 -1.257 -0.000) 3.031 1.225 ( -1.635 1.869 0.000) 2.483 1.226 ( 1.371 -3.001 -0.000) 3.299 1.252 ( -1.528 -1.550 -0.000) 2.176 1.274 ( 1.238 -0.245 -0.000) 1.262 1.298 ( -1.026 -0.961 0.000) 1.406 1.330 ( 1.207 1.071 -0.000) 1.614 1.344 ( 3.026 6.485 0.000) 7.157 1.347 ( -1.404 1.705 0.000) 2.209 1.394 ( 0.558 -1.177 -0.000) 1.302 1.399 ( -0.846 -1.199 -0.000) 1.467 1.401 ( 0.523 0.110 -0.000) 0.535 1.445 ( -1.352 -1.713 -0.000) 2.182 1.451 ( 0.064 1.424 0.000) 1.425 1.910 ( -1.824 1.741 0.000) 2.522 1.922 ( -0.826 -0.713 0.000) 1.091 1.981 ( 0.396 -0.693 -0.000) 0.798 1.998 ( 0.471 -2.419 -0.000) 2.464 2.078 ( 1.138 2.043 0.000) 2.338 2.112 ( -0.095 0.601 0.000) 0.609 2.145 ( -4.310 3.063 0.000) 5.287 2.164 ( -3.154 2.224 0.000) 3.860 2.187 ( 3.639 2.360 -0.000) 4.338 2.234 ( 0.146 -3.232 -0.000) 3.235 2.256 ( 0.794 -1.895 -0.000) 2.055 2.296 ( 2.355 0.195 -0.000) 2.363 2.334 ( -3.474 -1.694 0.000) 3.866 2.367 ( -2.077 -2.977 -0.000) 3.630 2.447 ( 0.386 0.803 0.000) 0.891 2.480 ( 0.003 -1.338 -0.000) 1.338 2.508 ( 3.607 1.304 -0.000) 3.836 2.549 ( 3.404 -0.569 -0.000) 3.451 2.591 ( -1.015 1.892 0.000) 2.147 2.599 ( 0.096 -2.942 -0.000) 2.944 2.661 ( -0.124 -0.505 -0.000) 0.520 2.674 ( 2.455 -1.483 -0.000) 2.868 2.722 ( 1.164 -2.780 -0.000) 3.014 2.752 ( -0.967 -4.779 -0.000) 4.876 2.775 ( -0.503 2.135 0.000) 2.193 2.796 ( -0.184 0.300 0.000) 0.352 2.803 ( 1.600 1.935 0.000) 2.511 2.813 ( 0.211 -3.406 -0.000) 3.413 2.837 ( 1.433 -0.265 -0.000) 1.458 2.839 ( 0.112 0.972 0.000) 0.978 2.947 ( -2.237 -4.331 -0.000) 4.874 2.951 ( -0.623 4.974 0.000) 5.013 3.007 ( -3.971 -0.553 0.000) 4.010 3.033 ( -0.170 1.267 0.000) 1.278 3.040 ( -1.619 2.636 0.000) 3.094 3.084 ( -3.151 0.103 0.000) 3.153 3.128 ( -2.102 0.248 0.000) 2.117 3.228 ( -4.133 -1.783 0.000) 4.501 3.248 ( -0.594 4.327 0.000) 4.367 3.283 ( 1.153 1.270 0.000) 1.716 3.301 ( -0.394 2.533 0.000) 2.563 3.375 ( -2.026 -0.856 0.000) 2.200 3.415 ( 0.996 2.864 0.000) 3.032 3.431 ( 2.694 0.018 -0.000) 2.694 3.449 ( 1.624 2.035 0.000) 2.604 3.462 ( 2.416 0.501 -0.000) 2.468 3.496 ( 1.196 1.225 0.000) 1.712 3.514 ( -0.527 -0.343 0.000) 0.629 3.544 ( 0.439 -2.152 -0.000) 2.196 3.557 ( 1.688 0.415 -0.000) 1.739 3.568 ( -1.532 -0.362 0.000) 1.574 3.603 ( -2.037 -0.995 0.000) 2.267 3.625 ( 3.041 -1.702 -0.000) 3.485 3.661 ( 1.026 -1.101 -0.000) 1.505 3.679 ( 1.405 1.277 -0.000) 1.898 3.719 ( -0.702 0.413 0.000) 0.815 3.995 ( 0.012 1.841 0.000) 1.841 4.005 ( -0.316 0.889 0.000) 0.944 4.017 ( 0.316 0.827 0.000) 0.885 4.030 ( -0.113 0.708 0.000) 0.717 4.078 ( -1.834 -1.658 0.000) 2.472 4.088 ( -1.774 -2.228 -0.000) 2.848 4.150 ( 0.573 -0.904 -0.000) 1.071 4.152 ( 0.292 -1.104 -0.000) 1.142 4.173 ( 0.563 0.408 -0.000) 0.696 4.190 ( 0.207 -0.579 -0.000) 0.614 4.193 ( 1.006 -0.575 -0.000) 1.158 4.198 ( 0.165 0.302 0.000) 0.344 5.536 ( 0.257 0.546 0.000) 0.604 5.549 ( -0.209 -0.080 0.000) 0.224 5.555 ( 0.044 -0.315 -0.000) 0.318 5.558 ( -0.047 -0.475 -0.000) 0.477 ======================= Grid point 17 (11/18) ======================= q-point: (-0.17 -0.17 0.17) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 0.000 0.000 -15.170) 15.170 0.287 ( 0.000 0.000 -15.170) 15.170 0.509 ( 0.000 0.000 -27.340) 27.340 0.863 ( -0.000 -0.000 5.117) 5.117 0.863 ( -0.000 -0.000 5.117) 5.117 1.045 ( 0.000 0.000 -2.943) 2.943 1.045 ( 0.000 0.000 -2.943) 2.943 1.150 ( -0.000 -0.000 4.706) 4.706 1.150 ( -0.000 -0.000 4.706) 4.706 1.166 ( -0.000 -0.000 4.787) 4.787 1.184 ( -0.000 -0.000 1.857) 1.857 1.184 ( -0.000 -0.000 1.857) 1.857 1.277 ( 0.000 0.000 -4.038) 4.038 1.278 ( -0.000 -0.000 1.511) 1.511 1.278 ( -0.000 -0.000 1.511) 1.511 1.320 ( 0.000 0.000 -1.776) 1.776 1.336 ( -0.000 -0.000 8.449) 8.449 1.386 ( 0.000 0.000 -0.437) 0.437 1.386 ( 0.000 0.000 -0.437) 0.437 1.406 ( -0.000 -0.000 0.047) 0.047 1.408 ( -0.000 -0.000 0.707) 0.707 1.451 ( 0.000 0.000 -4.290) 4.290 1.451 ( 0.000 0.000 -4.290) 4.290 1.492 ( -0.000 -0.000 1.305) 1.305 1.912 ( -0.000 -0.000 1.151) 1.151 1.912 ( -0.000 -0.000 1.151) 1.151 2.017 ( -0.000 -0.000 1.428) 1.428 2.023 ( 0.000 0.000 -1.021) 1.021 2.023 ( 0.000 0.000 -1.021) 1.021 2.035 ( -0.000 -0.000 2.912) 2.912 2.129 ( 0.000 0.000 -1.031) 1.031 2.144 ( 0.000 0.000 -2.276) 2.276 2.144 ( 0.000 0.000 -2.276) 2.276 2.188 ( 0.000 0.000 -5.926) 5.926 2.277 ( -0.000 -0.000 1.957) 1.957 2.335 ( 0.000 0.000 -1.064) 1.064 2.437 ( -0.000 -0.000 2.089) 2.089 2.437 ( -0.000 -0.000 2.089) 2.089 2.466 ( -0.000 -0.000 3.210) 3.210 2.473 ( -0.000 -0.000 2.383) 2.383 2.473 ( -0.000 -0.000 2.383) 2.383 2.490 ( 0.000 0.000 -1.356) 1.356 2.559 ( 0.000 0.000 -1.528) 1.528 2.595 ( -0.000 -0.000 0.741) 0.741 2.623 ( -0.000 -0.000 0.294) 0.294 2.630 ( -0.000 -0.000 2.414) 2.414 2.696 ( -0.000 -0.000 3.366) 3.366 2.696 ( -0.000 -0.000 3.366) 3.366 2.813 ( -0.000 -0.000 2.847) 2.847 2.823 ( 0.000 0.000 -5.437) 5.437 2.858 ( -0.000 -0.000 0.163) 0.163 2.858 ( -0.000 -0.000 0.163) 0.163 2.922 ( 0.000 0.000 -7.296) 7.296 2.944 ( 0.000 0.000 -0.454) 0.454 2.988 ( -0.000 -0.000 1.008) 1.008 2.988 ( -0.000 -0.000 1.008) 1.008 3.006 ( -0.000 -0.000 5.381) 5.381 3.070 ( 0.000 0.000 -6.690) 6.690 3.093 ( -0.000 -0.000 1.162) 1.162 3.176 ( 0.000 0.000 -4.289) 4.289 3.176 ( 0.000 0.000 -4.289) 4.289 3.224 ( -0.000 -0.000 0.162) 0.162 3.258 ( -0.000 -0.000 1.564) 1.564 3.258 ( -0.000 -0.000 1.564) 1.564 3.319 ( -0.000 -0.000 0.215) 0.215 3.349 ( 0.000 0.000 -2.817) 2.817 3.349 ( 0.000 0.000 -2.817) 2.817 3.399 ( 0.000 0.000 -1.790) 1.790 3.399 ( 0.000 0.000 -1.790) 1.790 3.432 ( -0.000 -0.000 4.696) 4.696 3.438 ( -0.000 -0.000 2.344) 2.344 3.452 ( -0.000 -0.000 0.127) 0.127 3.496 ( -0.000 -0.000 0.469) 0.469 3.581 ( 0.000 0.000 -2.844) 2.844 3.595 ( 0.000 0.000 -4.165) 4.165 3.606 ( 0.000 0.000 -1.550) 1.550 3.606 ( -0.000 -0.000 2.551) 2.551 3.664 ( 0.000 0.000 -0.768) 0.768 3.667 ( -0.000 -0.000 2.664) 2.664 3.683 ( -0.000 -0.000 1.194) 1.194 3.941 ( 0.000 0.000 -0.979) 0.979 3.941 ( 0.000 0.000 -0.979) 0.979 4.000 ( 0.000 0.000 -2.006) 2.006 4.000 ( 0.000 0.000 -2.006) 2.006 4.143 ( 0.000 0.000 -0.110) 0.110 4.157 ( -0.000 -0.000 2.692) 2.692 4.157 ( -0.000 -0.000 2.692) 2.692 4.157 ( 0.000 0.000 -0.798) 0.798 4.178 ( -0.000 -0.000 0.432) 0.432 4.187 ( -0.000 -0.000 1.579) 1.579 4.187 ( -0.000 -0.000 1.579) 1.579 4.201 ( 0.000 0.000 -0.008) 0.008 5.520 ( 0.000 0.000 -0.455) 0.455 5.549 ( -0.000 -0.000 0.057) 0.057 5.561 ( -0.000 -0.000 0.562) 0.562 5.573 ( -0.000 -0.000 0.515) 0.515 ======================= Grid point 19 (12/18) ======================= q-point: (-0.17 -0.17 -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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -2.538 -2.538 -3.075) 4.726 0.827 ( 2.538 2.538 -3.075) 4.726 0.859 ( -0.055 -0.055 0.488) 0.495 0.859 ( 0.055 0.055 0.488) 0.495 0.977 ( -4.112 -4.112 -4.486) 7.345 0.977 ( 4.112 4.112 -4.486) 7.345 1.067 ( -0.111 -0.111 2.652) 2.657 1.067 ( 0.111 0.111 2.652) 2.657 1.105 ( -0.002 -0.002 0.128) 0.128 1.105 ( 0.002 0.002 0.128) 0.128 1.150 ( -1.076 -1.076 4.492) 4.743 1.150 ( 1.076 1.076 4.492) 4.743 1.239 ( -0.222 -0.222 -2.818) 2.836 1.239 ( 0.222 0.222 -2.818) 2.836 1.300 ( -0.344 -0.344 1.862) 1.925 1.300 ( 0.344 0.344 1.862) 1.925 1.360 ( -0.122 -0.122 -0.347) 0.388 1.360 ( 0.122 0.122 -0.347) 0.388 1.379 ( -0.367 -0.367 -0.956) 1.088 1.379 ( 0.367 0.367 -0.956) 1.088 1.392 ( -0.298 -0.298 0.553) 0.695 1.392 ( 0.298 0.298 0.553) 0.695 1.424 ( -2.063 -2.063 1.352) 3.215 1.424 ( 2.063 2.063 1.352) 3.215 1.916 ( -1.076 -1.076 -1.847) 2.393 1.916 ( 1.076 1.076 -1.847) 2.393 1.960 ( -0.148 -0.148 2.891) 2.898 1.960 ( 0.148 0.148 2.891) 2.898 2.119 ( -0.429 -0.429 -1.404) 1.530 2.119 ( 0.429 0.429 -1.404) 1.530 2.131 ( -1.358 -1.358 -1.313) 2.326 2.131 ( 1.358 1.358 -1.313) 2.326 2.233 ( -0.634 -0.634 -0.554) 1.054 2.233 ( 0.634 0.634 -0.554) 1.054 2.270 ( -2.494 -2.494 1.684) 3.909 2.270 ( 2.494 2.494 1.684) 3.909 2.364 ( -1.425 -1.425 -3.062) 3.666 2.364 ( 1.425 1.425 -3.062) 3.666 2.428 ( -0.758 -0.758 3.537) 3.696 2.428 ( 0.758 0.758 3.537) 3.696 2.566 ( -0.043 -0.043 -0.145) 0.157 2.566 ( 0.043 0.043 -0.145) 0.157 2.575 ( -1.331 -1.331 0.655) 1.993 2.575 ( 1.331 1.331 0.655) 1.993 2.700 ( -3.179 -3.179 -1.127) 4.635 2.700 ( 3.179 3.179 -1.127) 4.635 2.721 ( -0.129 -0.129 0.701) 0.725 2.721 ( 0.129 0.129 0.701) 0.725 2.803 ( -0.337 -0.337 -2.762) 2.803 2.803 ( 0.337 0.337 -2.762) 2.803 2.838 ( -1.918 -1.918 1.458) 3.079 2.838 ( 1.918 1.918 1.458) 3.079 2.877 ( -2.040 -2.040 0.020) 2.885 2.877 ( 2.040 2.040 0.020) 2.885 2.902 ( -0.627 -0.627 1.779) 1.988 2.902 ( 0.627 0.627 1.779) 1.988 2.955 ( -1.209 -1.209 -3.475) 3.873 2.955 ( 1.209 1.209 -3.475) 3.873 3.021 ( -0.231 -0.231 3.828) 3.842 3.021 ( 0.231 0.231 3.828) 3.842 3.174 ( -1.879 -1.879 -2.982) 3.994 3.174 ( 1.879 1.879 -2.982) 3.994 3.222 ( -0.960 -0.960 2.842) 3.149 3.222 ( 0.960 0.960 2.842) 3.149 3.375 ( -0.139 -0.139 -3.699) 3.705 3.375 ( 0.139 0.139 -3.699) 3.705 3.437 ( -1.753 -1.753 2.955) 3.857 3.437 ( 1.753 1.753 2.955) 3.857 3.487 ( -1.107 -1.107 -1.684) 2.299 3.487 ( 1.107 1.107 -1.684) 2.299 3.521 ( -1.075 -1.075 1.162) 1.914 3.521 ( 1.075 1.075 1.162) 1.914 3.547 ( -0.233 -0.233 -0.786) 0.852 3.547 ( 0.233 0.233 -0.786) 0.852 3.561 ( -1.932 -1.932 0.266) 2.745 3.561 ( 1.932 1.932 0.266) 2.745 3.676 ( -1.502 -1.502 0.000) 2.124 3.676 ( 1.502 1.502 0.000) 2.124 3.689 ( -0.494 -0.494 0.878) 1.122 3.689 ( 0.494 0.494 0.878) 1.122 4.005 ( -0.133 -0.133 -0.808) 0.829 4.005 ( 0.133 0.133 -0.808) 0.829 4.023 ( -0.781 -0.781 0.808) 1.369 4.023 ( 0.781 0.781 0.808) 1.369 4.082 ( -0.488 -0.488 -2.784) 2.868 4.082 ( 0.488 0.488 -2.784) 2.868 4.135 ( -0.586 -0.586 2.384) 2.524 4.135 ( 0.586 0.586 2.384) 2.524 4.189 ( -0.009 -0.009 -0.539) 0.539 4.189 ( 0.009 0.009 -0.539) 0.539 4.200 ( -0.191 -0.191 0.467) 0.540 4.200 ( 0.191 0.191 0.467) 0.540 5.546 ( -0.280 -0.280 -0.329) 0.515 5.546 ( 0.280 0.280 -0.329) 0.515 5.553 ( -0.063 -0.063 0.336) 0.347 5.553 ( 0.063 0.063 0.336) 0.347 ======================= Grid point 22 (13/18) ======================= q-point: (-0.46 -0.21 0.21) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 0.000 -9.165 -8.482) 12.488 0.695 ( 0.000 -11.912 -5.884) 13.286 0.818 ( -0.000 -2.003 3.335) 3.891 0.838 ( -0.000 -4.221 0.934) 4.324 0.977 ( -0.000 3.155 7.488) 8.126 0.988 ( 0.000 -2.060 -9.136) 9.366 1.026 ( -0.000 5.381 0.140) 5.383 1.066 ( -0.000 1.513 0.403) 1.566 1.083 ( 0.000 -0.510 -3.276) 3.315 1.119 ( -0.000 -0.222 0.375) 0.436 1.123 ( -0.000 2.234 1.253) 2.561 1.139 ( -0.000 -1.388 2.011) 2.443 1.179 ( -0.000 -1.258 6.496) 6.616 1.257 ( 0.000 1.194 -2.311) 2.601 1.277 ( 0.000 -0.117 -1.101) 1.107 1.322 ( 0.000 1.356 -0.191) 1.370 1.355 ( -0.000 0.968 2.385) 2.574 1.356 ( 0.000 0.529 -0.439) 0.687 1.366 ( 0.000 -1.015 -1.265) 1.622 1.399 ( 0.000 0.960 -0.468) 1.068 1.421 ( -0.000 -1.449 1.095) 1.817 1.435 ( -0.000 2.102 0.344) 2.130 1.479 ( 0.000 3.203 0.030) 3.203 1.483 ( 0.000 2.466 -2.360) 3.413 1.883 ( -0.000 -1.062 0.549) 1.195 1.919 ( -0.000 -2.124 0.438) 2.169 1.989 ( -0.000 0.727 0.319) 0.794 2.033 ( 0.000 2.126 -1.620) 2.672 2.056 ( -0.000 -3.562 1.834) 4.006 2.094 ( 0.000 -3.260 -2.347) 4.017 2.132 ( 0.000 2.301 -1.470) 2.731 2.164 ( 0.000 0.177 -1.953) 1.961 2.197 ( 0.000 -0.780 -2.281) 2.411 2.249 ( -0.000 1.941 2.059) 2.830 2.283 ( 0.000 1.618 -3.467) 3.826 2.313 ( -0.000 0.841 5.238) 5.305 2.366 ( -0.000 1.539 0.091) 1.541 2.386 ( -0.000 0.529 0.185) 0.561 2.412 ( -0.000 -1.758 1.163) 2.107 2.455 ( -0.000 -2.319 0.525) 2.377 2.502 ( -0.000 -3.267 0.174) 3.271 2.503 ( -0.000 -0.718 2.877) 2.965 2.572 ( -0.000 3.599 0.709) 3.668 2.590 ( 0.000 0.926 -0.324) 0.981 2.604 ( -0.000 -0.668 1.647) 1.777 2.626 ( -0.000 -2.486 0.956) 2.663 2.669 ( -0.000 -5.256 1.346) 5.426 2.669 ( -0.000 -3.170 1.717) 3.605 2.741 ( -0.000 4.972 1.642) 5.236 2.750 ( -0.000 -2.833 3.094) 4.195 2.827 ( -0.000 -0.846 3.965) 4.054 2.880 ( 0.000 1.249 -3.092) 3.335 2.882 ( 0.000 4.516 -1.135) 4.656 2.942 ( -0.000 1.551 0.211) 1.566 2.981 ( -0.000 5.521 0.816) 5.581 3.025 ( 0.000 1.059 -3.673) 3.823 3.063 ( 0.000 1.040 -5.971) 6.060 3.067 ( 0.000 0.209 -1.660) 1.673 3.088 ( -0.000 5.019 4.115) 6.490 3.169 ( 0.000 0.881 -0.363) 0.953 3.178 ( 0.000 3.357 -3.274) 4.689 3.225 ( -0.000 -1.282 0.094) 1.285 3.257 ( 0.000 2.219 -2.537) 3.371 3.291 ( 0.000 -1.125 -5.748) 5.857 3.340 ( 0.000 -3.202 -2.573) 4.107 3.358 ( -0.000 -0.745 1.051) 1.289 3.390 ( 0.000 -1.544 -0.437) 1.605 3.410 ( -0.000 0.365 1.586) 1.627 3.435 ( 0.000 0.823 -0.639) 1.042 3.452 ( -0.000 -2.752 0.931) 2.905 3.468 ( -0.000 -2.447 0.068) 2.448 3.500 ( 0.000 0.220 -0.648) 0.684 3.519 ( 0.000 -3.472 -1.905) 3.961 3.556 ( -0.000 2.427 5.216) 5.753 3.561 ( -0.000 -0.376 2.028) 2.063 3.585 ( -0.000 0.922 3.221) 3.350 3.623 ( 0.000 0.580 -2.007) 2.089 3.651 ( 0.000 1.070 -2.328) 2.562 3.677 ( -0.000 -0.557 0.774) 0.953 3.688 ( 0.000 -1.310 -1.594) 2.063 4.000 ( 0.000 -1.361 -2.762) 3.079 4.003 ( 0.000 -1.162 -1.533) 1.923 4.045 ( 0.000 -0.748 -1.168) 1.387 4.048 ( 0.000 -1.126 -1.436) 1.825 4.084 ( -0.000 1.336 2.540) 2.870 4.085 ( -0.000 1.081 2.147) 2.404 4.126 ( -0.000 0.744 2.499) 2.608 4.137 ( -0.000 0.225 1.755) 1.769 4.164 ( -0.000 -1.002 0.037) 1.002 4.175 ( -0.000 -0.333 0.530) 0.626 4.177 ( 0.000 0.182 -0.235) 0.297 4.201 ( -0.000 -0.088 0.040) 0.097 5.536 ( 0.000 -0.448 -0.609) 0.756 5.549 ( -0.000 0.299 0.379) 0.483 5.550 ( -0.000 -0.278 0.126) 0.306 5.558 ( -0.000 0.207 0.553) 0.591 ======================= Grid point 26 (14/18) ======================= q-point: ( 0.25 -0.25 0.25) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 11.530 0.000) 11.530 0.728 ( 0.000 13.804 0.000) 13.804 0.921 ( -0.000 -5.710 -0.000) 5.710 0.927 ( -0.000 -5.946 -0.000) 5.946 0.935 ( -0.000 -2.253 -0.000) 2.253 0.997 ( 0.000 5.625 0.000) 5.625 1.006 ( -0.000 -3.470 -0.000) 3.470 1.047 ( 0.000 0.732 0.000) 0.732 1.079 ( -0.000 -4.940 -0.000) 4.940 1.106 ( -0.000 -0.694 -0.000) 0.694 1.140 ( -0.000 -1.219 -0.000) 1.219 1.201 ( -0.000 -3.296 -0.000) 3.296 1.252 ( 0.000 4.541 0.000) 4.541 1.257 ( -0.000 -0.055 -0.000) 0.055 1.261 ( -0.000 -1.459 -0.000) 1.459 1.281 ( 0.000 1.009 0.000) 1.009 1.329 ( 0.000 3.250 0.000) 3.250 1.339 ( -0.000 -1.595 -0.000) 1.595 1.367 ( -0.000 -0.536 -0.000) 0.536 1.372 ( 0.000 1.715 0.000) 1.715 1.390 ( -0.000 -0.135 -0.000) 0.135 1.418 ( -0.000 -0.104 -0.000) 0.104 1.449 ( 0.000 1.982 0.000) 1.982 1.461 ( -0.000 -2.364 -0.000) 2.364 1.930 ( -0.000 -2.522 -0.000) 2.522 1.955 ( 0.000 0.061 0.000) 0.061 1.963 ( 0.000 1.306 0.000) 1.306 2.002 ( 0.000 0.798 0.000) 0.798 2.061 ( 0.000 3.799 0.000) 3.799 2.097 ( -0.000 -1.724 -0.000) 1.724 2.145 ( 0.000 2.936 0.000) 2.936 2.205 ( 0.000 1.750 0.000) 1.750 2.215 ( 0.000 2.581 0.000) 2.581 2.238 ( -0.000 -0.018 -0.000) 0.018 2.240 ( -0.000 -6.611 -0.000) 6.611 2.264 ( -0.000 -1.046 -0.000) 1.046 2.392 ( -0.000 -2.799 -0.000) 2.799 2.424 ( -0.000 -1.272 -0.000) 1.272 2.452 ( 0.000 1.824 0.000) 1.824 2.454 ( 0.000 0.093 0.000) 0.093 2.460 ( 0.000 2.266 0.000) 2.266 2.482 ( -0.000 -4.936 -0.000) 4.936 2.585 ( -0.000 -0.895 -0.000) 0.895 2.597 ( 0.000 2.056 0.000) 2.056 2.631 ( -0.000 -3.939 -0.000) 3.939 2.654 ( -0.000 -4.257 -0.000) 4.257 2.729 ( -0.000 -3.762 -0.000) 3.762 2.766 ( 0.000 4.064 0.000) 4.064 2.768 ( -0.000 -3.585 -0.000) 3.585 2.772 ( -0.000 -4.814 -0.000) 4.814 2.775 ( 0.000 5.005 0.000) 5.005 2.794 ( -0.000 -1.132 -0.000) 1.132 2.860 ( 0.000 2.418 0.000) 2.418 2.864 ( 0.000 3.397 0.000) 3.397 2.967 ( 0.000 3.338 0.000) 3.338 2.987 ( 0.000 2.496 0.000) 2.496 2.999 ( -0.000 -7.703 -0.000) 7.703 3.050 ( -0.000 -1.823 -0.000) 1.823 3.071 ( 0.000 4.125 0.000) 4.125 3.155 ( 0.000 2.034 0.000) 2.034 3.170 ( -0.000 -1.549 -0.000) 1.549 3.233 ( 0.000 0.588 0.000) 0.588 3.265 ( 0.000 0.069 0.000) 0.069 3.292 ( 0.000 5.466 0.000) 5.466 3.306 ( 0.000 6.300 0.000) 6.300 3.357 ( 0.000 2.399 0.000) 2.399 3.402 ( 0.000 0.386 0.000) 0.386 3.431 ( -0.000 -0.019 -0.000) 0.019 3.456 ( 0.000 0.651 0.000) 0.651 3.471 ( -0.000 -0.794 -0.000) 0.794 3.473 ( -0.000 -2.119 -0.000) 2.119 3.506 ( -0.000 -1.698 -0.000) 1.698 3.514 ( -0.000 -0.953 -0.000) 0.953 3.519 ( 0.000 0.334 0.000) 0.334 3.538 ( -0.000 -0.189 -0.000) 0.189 3.611 ( -0.000 -1.272 -0.000) 1.272 3.640 ( 0.000 1.607 0.000) 1.607 3.651 ( -0.000 -0.115 -0.000) 0.115 3.664 ( -0.000 -0.329 -0.000) 0.329 3.724 ( 0.000 0.024 0.000) 0.024 3.996 ( 0.000 1.608 0.000) 1.608 4.011 ( 0.000 1.418 0.000) 1.418 4.014 ( 0.000 1.510 0.000) 1.510 4.030 ( 0.000 0.996 0.000) 0.996 4.117 ( -0.000 -1.521 -0.000) 1.521 4.118 ( -0.000 -2.470 -0.000) 2.470 4.130 ( -0.000 -2.042 -0.000) 2.042 4.141 ( -0.000 -1.974 -0.000) 1.974 4.169 ( 0.000 0.233 0.000) 0.233 4.172 ( -0.000 -0.590 -0.000) 0.590 4.188 ( -0.000 -0.758 -0.000) 0.758 4.195 ( 0.000 0.910 0.000) 0.910 5.533 ( 0.000 0.625 0.000) 0.625 5.552 ( 0.000 0.031 0.000) 0.031 5.555 ( -0.000 -0.462 -0.000) 0.462 5.558 ( -0.000 -0.656 -0.000) 0.656 ======================= Grid point 27 (15/18) ======================= q-point: ( 0.25 0.75 -0.50) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 3.552 -3.607 0.000) 5.062 0.764 ( 3.607 -3.552 0.000) 5.062 0.878 ( -3.333 0.064 0.000) 3.333 0.878 ( -0.064 3.333 0.000) 3.333 0.931 ( 4.343 -5.050 0.000) 6.661 0.931 ( 5.050 -4.343 0.000) 6.661 1.034 ( -3.717 2.285 0.000) 4.364 1.034 ( -2.285 3.717 0.000) 4.364 1.086 ( -0.159 -1.030 0.000) 1.043 1.086 ( 1.030 0.159 0.000) 1.043 1.153 ( 0.600 -2.491 -0.000) 2.562 1.153 ( 2.491 -0.600 -0.000) 2.562 1.260 ( -1.518 0.604 0.000) 1.634 1.260 ( -0.604 1.518 0.000) 1.634 1.274 ( -0.341 -0.193 0.000) 0.392 1.274 ( 0.193 0.341 0.000) 0.392 1.353 ( 0.346 -1.395 0.000) 1.437 1.353 ( 1.395 -0.346 0.000) 1.437 1.389 ( -1.235 0.570 0.000) 1.360 1.389 ( -0.570 1.235 0.000) 1.360 1.409 ( 0.004 -0.828 0.000) 0.828 1.409 ( 0.828 -0.004 0.000) 0.828 1.475 ( -3.310 0.741 0.000) 3.392 1.475 ( -0.741 3.310 0.000) 3.392 1.903 ( 0.712 -1.372 0.000) 1.546 1.903 ( 1.372 -0.712 0.000) 1.546 1.987 ( -1.631 0.784 0.000) 1.809 1.987 ( -0.784 1.631 0.000) 1.809 2.115 ( 0.566 -1.324 0.000) 1.440 2.115 ( 1.324 -0.566 0.000) 1.440 2.193 ( -0.990 -1.592 0.000) 1.875 2.193 ( 1.592 0.990 0.000) 1.875 2.212 ( -0.999 0.999 0.000) 1.413 2.212 ( -0.999 0.999 0.000) 1.413 2.264 ( -4.023 -2.645 0.000) 4.814 2.264 ( 2.645 4.023 0.000) 4.814 2.318 ( -2.643 -0.842 0.000) 2.774 2.318 ( 0.842 2.643 0.000) 2.774 2.456 ( 0.546 -0.546 0.000) 0.772 2.456 ( 0.546 -0.546 0.000) 0.772 2.512 ( 1.723 -2.689 -0.000) 3.194 2.512 ( 2.689 -1.723 -0.000) 3.194 2.614 ( -1.197 0.460 0.000) 1.282 2.614 ( -0.460 1.197 0.000) 1.282 2.637 ( 2.025 -2.089 0.000) 2.909 2.637 ( 2.089 -2.025 0.000) 2.909 2.654 ( 2.212 -2.338 -0.000) 3.219 2.654 ( 2.338 -2.212 -0.000) 3.219 2.732 ( 1.180 -4.224 0.000) 4.386 2.732 ( 4.224 -1.180 0.000) 4.386 2.804 ( -1.709 1.082 0.000) 2.023 2.804 ( -1.082 1.709 0.000) 2.023 2.888 ( -2.713 2.624 0.000) 3.774 2.888 ( -2.624 2.713 0.000) 3.774 2.994 ( -4.925 -0.285 0.000) 4.934 2.994 ( 0.285 4.925 0.000) 4.934 3.075 ( -3.459 1.796 0.000) 3.898 3.075 ( -1.796 3.459 0.000) 3.898 3.111 ( -3.302 -0.159 0.000) 3.306 3.111 ( 0.159 3.302 0.000) 3.306 3.170 ( -5.634 -2.576 0.000) 6.195 3.170 ( 2.576 5.634 0.000) 6.195 3.327 ( -2.351 -1.841 0.000) 2.986 3.327 ( 1.841 2.351 0.000) 2.986 3.338 ( -2.280 1.346 0.000) 2.648 3.338 ( -1.346 2.280 0.000) 2.648 3.430 ( 0.914 -1.624 0.000) 1.864 3.430 ( 1.624 -0.914 0.000) 1.864 3.457 ( 0.882 -4.214 -0.000) 4.305 3.457 ( 4.214 -0.882 -0.000) 4.305 3.496 ( -2.994 -2.684 0.000) 4.021 3.496 ( 2.684 2.994 0.000) 4.021 3.527 ( -0.935 -0.670 0.000) 1.151 3.527 ( 0.670 0.935 0.000) 1.151 3.564 ( 1.874 -2.907 0.000) 3.459 3.564 ( 2.907 -1.874 0.000) 3.459 3.632 ( -1.238 0.733 0.000) 1.439 3.632 ( -0.733 1.238 0.000) 1.439 3.705 ( -0.527 -1.494 0.000) 1.584 3.705 ( 1.494 0.527 0.000) 1.584 4.030 ( -1.106 0.559 0.000) 1.239 4.030 ( -0.559 1.106 0.000) 1.239 4.035 ( -0.731 0.072 0.000) 0.734 4.035 ( -0.072 0.731 0.000) 0.734 4.058 ( -0.195 0.175 0.000) 0.263 4.058 ( -0.175 0.195 0.000) 0.263 4.125 ( 1.333 -1.340 0.000) 1.890 4.125 ( 1.340 -1.333 0.000) 1.890 4.173 ( 0.362 -0.646 0.000) 0.740 4.173 ( 0.646 -0.362 0.000) 0.740 4.194 ( -0.323 -0.571 0.000) 0.656 4.194 ( 0.571 0.323 0.000) 0.656 5.547 ( -0.327 -0.048 0.000) 0.331 5.547 ( 0.048 0.327 0.000) 0.331 5.548 ( 0.279 -0.285 0.000) 0.398 5.548 ( 0.285 -0.279 0.000) 0.398 ======================= Grid point 35 (16/18) ======================= q-point: (-0.33 -0.33 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 0.000 -10.823) 10.823 0.527 ( 0.000 0.000 -10.823) 10.823 0.781 ( -0.000 -0.000 3.580) 3.580 0.781 ( -0.000 -0.000 3.580) 3.580 0.961 ( 0.000 0.000 -22.241) 22.241 1.031 ( -0.000 -0.000 4.424) 4.424 1.031 ( -0.000 -0.000 4.424) 4.424 1.078 ( -0.000 -0.000 3.946) 3.946 1.110 ( 0.000 0.000 -0.969) 0.969 1.110 ( 0.000 0.000 -0.969) 0.969 1.151 ( -0.000 -0.000 1.677) 1.677 1.151 ( -0.000 -0.000 1.677) 1.677 1.167 ( -0.000 -0.000 8.898) 8.898 1.275 ( 0.000 0.000 -0.928) 0.928 1.275 ( 0.000 0.000 -0.928) 0.928 1.330 ( 0.000 0.000 -1.969) 1.969 1.362 ( 0.000 0.000 -0.844) 0.844 1.370 ( -0.000 -0.000 2.129) 2.129 1.370 ( -0.000 -0.000 2.129) 2.129 1.390 ( -0.000 -0.000 1.252) 1.252 1.408 ( 0.000 0.000 -0.493) 0.493 1.460 ( -0.000 -0.000 1.996) 1.996 1.514 ( 0.000 0.000 -2.467) 2.467 1.514 ( 0.000 0.000 -2.467) 2.467 1.891 ( -0.000 -0.000 0.967) 0.967 1.891 ( -0.000 -0.000 0.967) 0.967 1.990 ( -0.000 -0.000 1.567) 1.567 1.995 ( -0.000 -0.000 1.067) 1.067 2.057 ( 0.000 0.000 -2.467) 2.467 2.057 ( 0.000 0.000 -2.467) 2.467 2.155 ( 0.000 0.000 -1.786) 1.786 2.186 ( 0.000 0.000 -1.921) 1.921 2.186 ( 0.000 0.000 -1.921) 1.921 2.236 ( -0.000 -0.000 2.534) 2.534 2.310 ( 0.000 0.000 -7.226) 7.226 2.352 ( 0.000 0.000 -0.849) 0.849 2.397 ( -0.000 -0.000 2.151) 2.151 2.397 ( -0.000 -0.000 2.151) 2.151 2.410 ( -0.000 -0.000 2.870) 2.870 2.426 ( -0.000 -0.000 2.177) 2.177 2.426 ( -0.000 -0.000 2.177) 2.177 2.497 ( -0.000 -0.000 1.434) 1.434 2.577 ( 0.000 0.000 -0.607) 0.607 2.587 ( -0.000 -0.000 0.080) 0.080 2.600 ( -0.000 -0.000 0.973) 0.973 2.616 ( -0.000 -0.000 0.878) 0.878 2.620 ( -0.000 -0.000 4.100) 4.100 2.620 ( -0.000 -0.000 4.100) 4.100 2.737 ( -0.000 -0.000 2.885) 2.885 2.839 ( -0.000 -0.000 1.952) 1.952 2.839 ( -0.000 -0.000 1.952) 1.952 2.883 ( -0.000 -0.000 7.571) 7.571 2.909 ( 0.000 0.000 -4.722) 4.722 3.002 ( 0.000 0.000 -4.991) 4.991 3.015 ( 0.000 0.000 -4.264) 4.264 3.015 ( 0.000 0.000 -4.264) 4.264 3.057 ( -0.000 -0.000 2.722) 2.722 3.077 ( 0.000 0.000 -8.351) 8.351 3.188 ( -0.000 -0.000 3.862) 3.862 3.206 ( -0.000 -0.000 4.168) 4.168 3.206 ( -0.000 -0.000 4.168) 4.168 3.207 ( 0.000 0.000 -6.351) 6.351 3.270 ( 0.000 0.000 -5.306) 5.306 3.270 ( 0.000 0.000 -5.306) 5.306 3.339 ( 0.000 0.000 -2.519) 2.519 3.356 ( -0.000 -0.000 2.426) 2.426 3.380 ( 0.000 0.000 -0.100) 0.100 3.380 ( 0.000 0.000 -0.100) 0.100 3.424 ( 0.000 0.000 -0.795) 0.795 3.438 ( -0.000 -0.000 1.587) 1.587 3.439 ( 0.000 0.000 -2.383) 2.383 3.439 ( 0.000 0.000 -2.383) 2.383 3.496 ( 0.000 0.000 -0.508) 0.508 3.556 ( -0.000 -0.000 2.802) 2.802 3.588 ( -0.000 -0.000 2.353) 2.353 3.592 ( -0.000 -0.000 4.972) 4.972 3.635 ( 0.000 0.000 -1.592) 1.592 3.661 ( 0.000 0.000 -2.517) 2.517 3.670 ( -0.000 -0.000 0.103) 0.103 3.677 ( 0.000 0.000 -0.841) 0.841 3.981 ( 0.000 0.000 -3.208) 3.208 3.981 ( 0.000 0.000 -3.208) 3.208 4.034 ( 0.000 0.000 -1.508) 1.508 4.034 ( 0.000 0.000 -1.508) 1.508 4.103 ( -0.000 -0.000 2.869) 2.869 4.103 ( -0.000 -0.000 2.869) 2.869 4.143 ( -0.000 -0.000 3.148) 3.148 4.143 ( -0.000 -0.000 3.148) 3.148 4.147 ( 0.000 0.000 -0.373) 0.373 4.168 ( -0.000 -0.000 0.628) 0.628 4.175 ( 0.000 0.000 -1.011) 1.011 4.199 ( -0.000 -0.000 0.244) 0.244 5.530 ( 0.000 0.000 -0.615) 0.615 5.547 ( -0.000 -0.000 0.219) 0.219 5.551 ( -0.000 -0.000 0.349) 0.349 5.561 ( -0.000 -0.000 0.690) 0.690 ======================= Grid point 40 (17/18) ======================= q-point: ( 0.37 0.62 -0.62) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -0.000 -6.063 -0.000) 6.063 0.740 ( -0.000 -8.270 -0.000) 8.270 0.813 ( -0.000 -5.345 -0.000) 5.345 0.848 ( -0.000 -7.764 -0.000) 7.764 0.881 ( 0.000 6.288 0.000) 6.288 0.956 ( 0.000 4.405 0.000) 4.405 1.053 ( 0.000 0.621 0.000) 0.621 1.055 ( 0.000 3.616 0.000) 3.616 1.094 ( 0.000 0.672 0.000) 0.672 1.119 ( 0.000 0.461 0.000) 0.461 1.128 ( -0.000 -0.356 -0.000) 0.356 1.131 ( -0.000 -1.809 -0.000) 1.809 1.260 ( 0.000 0.895 0.000) 0.895 1.262 ( 0.000 0.495 0.000) 0.495 1.298 ( 0.000 0.209 0.000) 0.209 1.307 ( -0.000 -1.112 -0.000) 1.112 1.311 ( 0.000 1.790 0.000) 1.790 1.344 ( -0.000 -0.997 -0.000) 0.997 1.381 ( -0.000 -0.894 -0.000) 0.894 1.402 ( -0.000 -2.659 -0.000) 2.659 1.410 ( 0.000 1.433 0.000) 1.433 1.417 ( 0.000 0.807 0.000) 0.807 1.484 ( 0.000 5.191 0.000) 5.191 1.505 ( 0.000 2.482 0.000) 2.482 1.879 ( -0.000 -1.151 -0.000) 1.151 1.914 ( -0.000 -2.474 -0.000) 2.474 1.986 ( 0.000 0.317 0.000) 0.317 2.040 ( -0.000 -3.426 -0.000) 3.426 2.046 ( 0.000 2.743 0.000) 2.743 2.122 ( -0.000 -3.574 -0.000) 3.574 2.161 ( 0.000 3.107 0.000) 3.107 2.209 ( -0.000 -0.284 -0.000) 0.284 2.213 ( -0.000 -0.894 -0.000) 0.894 2.218 ( -0.000 -0.371 -0.000) 0.371 2.236 ( 0.000 3.659 0.000) 3.659 2.325 ( 0.000 4.646 0.000) 4.646 2.364 ( 0.000 0.904 0.000) 0.904 2.395 ( -0.000 -2.442 -0.000) 2.442 2.396 ( -0.000 -1.107 -0.000) 1.107 2.450 ( -0.000 -1.497 -0.000) 1.497 2.453 ( -0.000 -0.565 -0.000) 0.565 2.495 ( -0.000 -1.319 -0.000) 1.319 2.574 ( -0.000 -0.671 -0.000) 0.671 2.594 ( 0.000 0.239 0.000) 0.239 2.599 ( -0.000 -1.092 -0.000) 1.092 2.621 ( -0.000 -0.989 -0.000) 0.989 2.647 ( -0.000 -3.919 -0.000) 3.919 2.650 ( -0.000 -4.655 -0.000) 4.655 2.723 ( 0.000 3.950 0.000) 3.950 2.725 ( -0.000 -3.854 -0.000) 3.854 2.777 ( -0.000 -0.923 -0.000) 0.923 2.886 ( -0.000 -0.670 -0.000) 0.670 2.926 ( 0.000 3.687 0.000) 3.687 2.954 ( 0.000 3.594 0.000) 3.594 2.964 ( 0.000 6.838 0.000) 6.838 3.027 ( 0.000 3.085 0.000) 3.085 3.080 ( 0.000 3.381 0.000) 3.381 3.098 ( 0.000 4.386 0.000) 4.386 3.115 ( -0.000 -0.062 -0.000) 0.062 3.163 ( -0.000 -1.215 -0.000) 1.215 3.185 ( 0.000 2.225 0.000) 2.225 3.235 ( -0.000 -2.774 -0.000) 2.774 3.289 ( 0.000 4.278 0.000) 4.278 3.361 ( -0.000 -1.620 -0.000) 1.620 3.372 ( 0.000 0.547 0.000) 0.547 3.384 ( 0.000 0.400 0.000) 0.400 3.394 ( -0.000 -3.839 -0.000) 3.839 3.401 ( 0.000 1.373 0.000) 1.373 3.415 ( -0.000 -3.018 -0.000) 3.018 3.434 ( -0.000 -2.575 -0.000) 2.575 3.450 ( 0.000 1.354 0.000) 1.354 3.501 ( 0.000 2.405 0.000) 2.405 3.508 ( 0.000 0.360 0.000) 0.360 3.538 ( -0.000 -1.727 -0.000) 1.727 3.541 ( -0.000 -0.249 -0.000) 0.249 3.543 ( -0.000 -2.581 -0.000) 2.581 3.654 ( 0.000 0.176 0.000) 0.176 3.659 ( -0.000 -0.062 -0.000) 0.062 3.674 ( 0.000 1.172 0.000) 1.172 3.704 ( -0.000 -1.322 -0.000) 1.322 4.021 ( 0.000 0.563 0.000) 0.563 4.041 ( -0.000 -0.280 -0.000) 0.280 4.044 ( 0.000 1.300 0.000) 1.300 4.048 ( 0.000 1.110 0.000) 1.110 4.070 ( -0.000 -1.138 -0.000) 1.138 4.088 ( -0.000 -1.491 -0.000) 1.491 4.090 ( -0.000 -0.383 -0.000) 0.383 4.103 ( -0.000 -1.142 -0.000) 1.142 4.164 ( -0.000 -0.354 -0.000) 0.354 4.170 ( -0.000 -0.883 -0.000) 0.883 4.182 ( 0.000 0.703 0.000) 0.703 4.200 ( -0.000 -0.396 -0.000) 0.396 5.545 ( -0.000 -0.366 -0.000) 0.366 5.545 ( -0.000 -0.437 -0.000) 0.437 5.546 ( 0.000 0.452 0.000) 0.452 5.552 ( -0.000 -0.034 -0.000) 0.034 ======================= Grid point 54 (18/18) ======================= q-point: ( 0.50 0.50 -0.50) 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 0.000 -0.000) 0.000 0.635 ( 0.000 0.000 -0.000) 0.000 0.748 ( 0.000 0.000 -0.000) 0.000 0.748 ( 0.000 0.000 -0.000) 0.000 0.979 ( 0.000 0.000 -0.000) 0.000 0.979 ( 0.000 0.000 -0.000) 0.000 1.059 ( 0.000 0.000 -2.485) 2.485 1.059 ( -0.000 -0.000 2.485) 2.485 1.124 ( 0.000 0.000 -0.000) 0.000 1.124 ( 0.000 0.000 -0.000) 0.000 1.132 ( 0.000 0.000 -0.000) 0.000 1.132 ( 0.000 0.000 -0.000) 0.000 1.273 ( 0.000 0.000 -11.403) 11.403 1.273 ( -0.000 -0.000 11.403) 11.403 1.296 ( 0.000 0.000 -0.000) 0.000 1.296 ( 0.000 0.000 -0.000) 0.000 1.335 ( 0.000 0.000 -0.000) 0.000 1.335 ( 0.000 0.000 -0.000) 0.000 1.364 ( 0.000 0.000 -1.597) 1.597 1.364 ( -0.000 -0.000 1.597) 1.597 1.427 ( 0.000 0.000 -1.547) 1.547 1.427 ( -0.000 -0.000 1.547) 1.547 1.536 ( 0.000 0.000 -0.000) 0.000 1.536 ( 0.000 0.000 -0.000) 0.000 1.882 ( 0.000 0.000 -0.000) 0.000 1.882 ( 0.000 0.000 -0.000) 0.000 1.981 ( 0.000 0.000 -0.333) 0.333 1.981 ( -0.000 -0.000 0.333) 0.333 2.086 ( 0.000 0.000 -0.000) 0.000 2.086 ( 0.000 0.000 -0.000) 0.000 2.191 ( 0.000 0.000 -2.303) 2.303 2.191 ( -0.000 -0.000 2.303) 2.303 2.204 ( 0.000 0.000 -0.000) 0.000 2.204 ( 0.000 0.000 -0.000) 0.000 2.370 ( 0.000 0.000 -1.466) 1.466 2.370 ( -0.000 -0.000 1.466) 1.466 2.372 ( 0.000 0.000 -0.000) 0.000 2.372 ( 0.000 0.000 -0.000) 0.000 2.407 ( 0.000 0.000 -0.000) 0.000 2.407 ( 0.000 0.000 -0.000) 0.000 2.430 ( 0.000 0.000 -5.653) 5.653 2.430 ( -0.000 -0.000 5.653) 5.653 2.579 ( 0.000 0.000 -0.000) 0.000 2.579 ( 0.000 0.000 -0.000) 0.000 2.590 ( 0.000 0.000 -1.212) 1.212 2.590 ( 0.000 0.000 -0.363) 0.363 2.590 ( -0.000 -0.000 0.363) 0.363 2.590 ( -0.000 -0.000 1.212) 1.212 2.762 ( 0.000 0.000 -5.014) 5.014 2.762 ( -0.000 -0.000 5.014) 5.014 2.816 ( 0.000 0.000 -0.000) 0.000 2.816 ( 0.000 0.000 -0.000) 0.000 2.993 ( 0.000 0.000 -4.359) 4.359 2.993 ( -0.000 -0.000 4.359) 4.359 3.100 ( 0.000 0.000 -5.534) 5.534 3.100 ( -0.000 -0.000 5.534) 5.534 3.112 ( -0.000 -0.000 0.000) 0.000 3.112 ( -0.000 -0.000 0.000) 0.000 3.114 ( 0.000 0.000 -0.000) 0.000 3.114 ( 0.000 0.000 -0.000) 0.000 3.199 ( 0.000 0.000 -5.123) 5.123 3.199 ( -0.000 -0.000 5.123) 5.123 3.339 ( 0.000 0.000 -0.000) 0.000 3.339 ( 0.000 0.000 -0.000) 0.000 3.361 ( 0.000 0.000 -0.000) 0.000 3.361 ( 0.000 0.000 -0.000) 0.000 3.394 ( 0.000 0.000 -3.125) 3.125 3.394 ( -0.000 -0.000 3.125) 3.125 3.412 ( 0.000 0.000 -4.774) 4.774 3.412 ( -0.000 -0.000 4.774) 4.774 3.464 ( 0.000 0.000 -0.000) 0.000 3.464 ( 0.000 0.000 -0.000) 0.000 3.515 ( 0.000 0.000 -1.630) 1.630 3.515 ( -0.000 -0.000 1.630) 1.630 3.537 ( 0.000 0.000 -1.360) 1.360 3.537 ( -0.000 -0.000 1.360) 1.360 3.660 ( 0.000 0.000 -1.059) 1.059 3.660 ( -0.000 -0.000 1.059) 1.059 3.687 ( 0.000 0.000 -0.258) 0.258 3.687 ( -0.000 -0.000 0.258) 0.258 4.026 ( 0.000 0.000 -0.000) 0.000 4.026 ( 0.000 0.000 -0.000) 0.000 4.054 ( 0.000 0.000 -0.000) 0.000 4.054 ( 0.000 0.000 -0.000) 0.000 4.070 ( 0.000 0.000 -0.000) 0.000 4.070 ( 0.000 0.000 -0.000) 0.000 4.097 ( 0.000 0.000 -0.000) 0.000 4.097 ( 0.000 0.000 -0.000) 0.000 4.157 ( 0.000 0.000 -0.617) 0.617 4.157 ( -0.000 -0.000 0.617) 0.617 4.191 ( 0.000 0.000 -0.698) 0.698 4.191 ( -0.000 -0.000 0.698) 0.698 5.540 ( 0.000 0.000 -0.467) 0.467 5.540 ( -0.000 -0.000 0.467) 0.467 5.551 ( 0.000 0.000 -0.319) 0.319 5.551 ( -0.000 -0.000 0.319) 0.319 =================== 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 3/9216 10.0 44.336 44.336 57.762 -0.000 -0.000 0.000 3/9216 20.0 11.139 11.139 12.383 -0.000 -0.000 0.000 3/9216 30.0 4.681 4.681 5.060 -0.000 -0.000 0.000 3/9216 40.0 2.737 2.737 2.935 -0.000 -0.000 0.000 3/9216 50.0 1.908 1.908 2.041 -0.000 -0.000 0.000 3/9216 60.0 1.466 1.466 1.568 -0.000 -0.000 0.000 3/9216 70.0 1.194 1.194 1.278 -0.000 -0.000 0.000 3/9216 80.0 1.011 1.011 1.081 -0.000 -0.000 0.000 3/9216 90.0 0.877 0.877 0.939 -0.000 -0.000 0.000 3/9216 100.0 0.777 0.777 0.832 -0.000 -0.000 0.000 3/9216 110.0 0.697 0.697 0.747 -0.000 -0.000 0.000 3/9216 120.0 0.633 0.633 0.679 -0.000 -0.000 0.000 3/9216 130.0 0.580 0.580 0.622 -0.000 -0.000 0.000 3/9216 140.0 0.536 0.536 0.574 -0.000 -0.000 0.000 3/9216 150.0 0.498 0.498 0.534 -0.000 -0.000 0.000 3/9216 160.0 0.465 0.465 0.499 -0.000 -0.000 0.000 3/9216 170.0 0.436 0.436 0.468 -0.000 -0.000 0.000 3/9216 180.0 0.411 0.411 0.441 -0.000 -0.000 0.000 3/9216 190.0 0.388 0.388 0.417 -0.000 -0.000 0.000 3/9216 200.0 0.368 0.368 0.395 -0.000 -0.000 0.000 3/9216 210.0 0.350 0.350 0.376 -0.000 -0.000 0.000 3/9216 220.0 0.334 0.334 0.358 -0.000 -0.000 0.000 3/9216 230.0 0.319 0.319 0.342 -0.000 -0.000 0.000 3/9216 240.0 0.305 0.305 0.328 -0.000 -0.000 0.000 3/9216 250.0 0.293 0.293 0.314 -0.000 -0.000 0.000 3/9216 260.0 0.281 0.281 0.302 -0.000 -0.000 0.000 3/9216 270.0 0.271 0.271 0.291 -0.000 -0.000 0.000 3/9216 280.0 0.261 0.261 0.280 -0.000 -0.000 0.000 3/9216 290.0 0.252 0.252 0.270 -0.000 -0.000 0.000 3/9216 300.0 0.243 0.243 0.261 -0.000 -0.000 0.000 3/9216 310.0 0.235 0.235 0.253 -0.000 -0.000 0.000 3/9216 320.0 0.228 0.228 0.245 -0.000 -0.000 0.000 3/9216 330.0 0.221 0.221 0.237 -0.000 -0.000 0.000 3/9216 340.0 0.214 0.214 0.230 -0.000 -0.000 0.000 3/9216 350.0 0.208 0.208 0.224 -0.000 -0.000 0.000 3/9216 360.0 0.202 0.202 0.217 -0.000 -0.000 0.000 3/9216 370.0 0.197 0.197 0.211 -0.000 -0.000 0.000 3/9216 380.0 0.191 0.191 0.206 -0.000 -0.000 0.000 3/9216 390.0 0.187 0.187 0.200 -0.000 -0.000 0.000 3/9216 400.0 0.182 0.182 0.195 -0.000 -0.000 0.000 3/9216 410.0 0.177 0.177 0.191 -0.000 -0.000 0.000 3/9216 420.0 0.173 0.173 0.186 -0.000 -0.000 0.000 3/9216 430.0 0.169 0.169 0.182 -0.000 -0.000 0.000 3/9216 440.0 0.165 0.165 0.178 -0.000 -0.000 0.000 3/9216 450.0 0.161 0.161 0.174 -0.000 -0.000 0.000 3/9216 460.0 0.158 0.158 0.170 -0.000 -0.000 0.000 3/9216 470.0 0.155 0.155 0.166 -0.000 -0.000 0.000 3/9216 480.0 0.151 0.151 0.163 -0.000 -0.000 0.000 3/9216 490.0 0.148 0.148 0.159 -0.000 -0.000 0.000 3/9216 500.0 0.145 0.145 0.156 -0.000 -0.000 0.000 3/9216 510.0 0.142 0.142 0.153 -0.000 -0.000 0.000 3/9216 520.0 0.140 0.140 0.150 -0.000 -0.000 0.000 3/9216 530.0 0.137 0.137 0.147 -0.000 -0.000 0.000 3/9216 540.0 0.134 0.134 0.145 -0.000 -0.000 0.000 3/9216 550.0 0.132 0.132 0.142 -0.000 -0.000 0.000 3/9216 560.0 0.130 0.130 0.139 -0.000 -0.000 0.000 3/9216 570.0 0.127 0.127 0.137 -0.000 -0.000 0.000 3/9216 580.0 0.125 0.125 0.135 -0.000 -0.000 0.000 3/9216 590.0 0.123 0.123 0.132 -0.000 -0.000 0.000 3/9216 600.0 0.121 0.121 0.130 -0.000 -0.000 0.000 3/9216 610.0 0.119 0.119 0.128 -0.000 -0.000 0.000 3/9216 620.0 0.117 0.117 0.126 -0.000 -0.000 0.000 3/9216 630.0 0.115 0.115 0.124 -0.000 -0.000 0.000 3/9216 640.0 0.113 0.113 0.122 -0.000 -0.000 0.000 3/9216 650.0 0.112 0.112 0.120 -0.000 -0.000 0.000 3/9216 660.0 0.110 0.110 0.118 -0.000 -0.000 0.000 3/9216 670.0 0.108 0.108 0.116 -0.000 -0.000 0.000 3/9216 680.0 0.107 0.107 0.115 -0.000 -0.000 0.000 3/9216 690.0 0.105 0.105 0.113 -0.000 -0.000 0.000 3/9216 700.0 0.104 0.104 0.111 -0.000 -0.000 0.000 3/9216 710.0 0.102 0.102 0.110 -0.000 -0.000 0.000 3/9216 720.0 0.101 0.101 0.108 -0.000 -0.000 0.000 3/9216 730.0 0.099 0.099 0.107 -0.000 -0.000 0.000 3/9216 740.0 0.098 0.098 0.105 -0.000 -0.000 0.000 3/9216 750.0 0.097 0.097 0.104 -0.000 -0.000 0.000 3/9216 760.0 0.095 0.095 0.103 -0.000 -0.000 0.000 3/9216 770.0 0.094 0.094 0.101 -0.000 -0.000 0.000 3/9216 780.0 0.093 0.093 0.100 -0.000 -0.000 0.000 3/9216 790.0 0.092 0.092 0.099 -0.000 -0.000 0.000 3/9216 800.0 0.091 0.091 0.097 -0.000 -0.000 0.000 3/9216 810.0 0.090 0.090 0.096 -0.000 -0.000 0.000 3/9216 820.0 0.088 0.088 0.095 -0.000 -0.000 0.000 3/9216 830.0 0.087 0.087 0.094 -0.000 -0.000 0.000 3/9216 840.0 0.086 0.086 0.093 -0.000 -0.000 0.000 3/9216 850.0 0.085 0.085 0.092 -0.000 -0.000 0.000 3/9216 860.0 0.084 0.084 0.091 -0.000 -0.000 0.000 3/9216 870.0 0.083 0.083 0.090 -0.000 -0.000 0.000 3/9216 880.0 0.082 0.082 0.089 -0.000 -0.000 0.000 3/9216 890.0 0.081 0.081 0.088 -0.000 -0.000 0.000 3/9216 900.0 0.081 0.081 0.087 -0.000 -0.000 0.000 3/9216 910.0 0.080 0.080 0.086 -0.000 -0.000 0.000 3/9216 920.0 0.079 0.079 0.085 -0.000 -0.000 0.000 3/9216 930.0 0.078 0.078 0.084 -0.000 -0.000 0.000 3/9216 940.0 0.077 0.077 0.083 -0.000 -0.000 0.000 3/9216 950.0 0.076 0.076 0.082 -0.000 -0.000 0.000 3/9216 960.0 0.076 0.076 0.081 -0.000 -0.000 0.000 3/9216 970.0 0.075 0.075 0.080 -0.000 -0.000 0.000 3/9216 980.0 0.074 0.074 0.080 -0.000 -0.000 0.000 3/9216 990.0 0.073 0.073 0.079 -0.000 -0.000 0.000 3/9216 1000.0 0.073 0.073 0.078 -0.000 -0.000 0.000 3/9216 Thermal conductivity related properties were written into "kappa-m1424.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:34:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|