----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:24:04]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.243066030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.861611320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.904645309999999 Atomic positions (fractional): *1 Sr 0.29653084809937 0.29419951225780 0.42853302246374 87.620 2 Sr 0.79653084809937 0.20580048774220 0.42853302246374 87.620 *3 Sr 0.12042146226889 0.29882283258651 0.70320875367918 87.620 *4 Sr 0.54439267861730 0.22249019269033 0.06859322382074 87.620 5 Sr 0.87957853773111 0.70117716741349 0.20320875367918 87.620 6 Sr 0.62042146226889 0.20117716741349 0.70320875367918 87.620 7 Sr 0.45560732138270 0.77750980730967 0.56859322382074 87.620 *8 Sr 0.62889372971390 0.72733826842104 0.29687243253686 87.620 9 Sr 0.12889372971390 0.77266173157896 0.29687243253686 87.620 10 Sr 0.87110627028610 0.22733826842104 0.79687243253686 87.620 11 Sr 0.20346915190063 0.79419951225780 0.92853302246374 87.620 12 Sr 0.04439267861729 0.27750980730967 0.06859322382074 87.620 13 Sr 0.70346915190063 0.70580048774220 0.92853302246374 87.620 14 Sr 0.37957853773111 0.79882283258651 0.20320875367918 87.620 15 Sr 0.37110627028610 0.27266173157896 0.79687243253686 87.620 16 Sr 0.95560732138270 0.72249019269033 0.56859322382074 87.620 *17 Ge 0.76469190059341 0.21567923104264 0.08312403752889 72.640 *18 Ge 0.02136680569709 0.22630539078308 0.41629293591723 72.640 19 Ge 0.26469190059341 0.28432076895736 0.08312403752889 72.640 20 Ge 0.47863319430291 0.72630539078308 0.91629293591723 72.640 21 Ge 0.52136680569709 0.27369460921692 0.41629293591723 72.640 22 Ge 0.23530809940659 0.78432076895736 0.58312403752889 72.640 23 Ge 0.97863319430291 0.77369460921692 0.91629293591723 72.640 24 Ge 0.73530809940659 0.71567923104264 0.58312403752889 72.640 *25 O 0.54384994547104 0.78806760527510 0.06508845059130 15.999 *26 O 0.36257769647101 0.66271727441587 0.95930057127737 15.999 *27 O 0.99325786946693 0.54728638194002 0.80251520124195 15.999 *28 O 0.20167603187586 0.03776812607115 0.13850587352143 15.999 *29 O 0.53021313412240 0.47455287351102 0.84795214498570 15.999 *30 O 0.74668981853152 0.50493958404306 0.70919278269978 15.999 *31 O 0.70155485984540 0.13934709410023 0.93347849419778 15.999 32 O 0.24668981853152 0.99506041595694 0.70919278269978 15.999 33 O 0.25331018146848 0.49506041595694 0.20919278269978 15.999 34 O 0.50674213053307 0.04728638194002 0.30251520124195 15.999 35 O 0.46978686587760 0.52544712648898 0.34795214498570 15.999 36 O 0.79832396812414 0.96223187392885 0.63850587352143 15.999 *37 O 0.37666548315625 0.17441893371806 0.04904204553804 15.999 38 O 0.70167603187586 0.46223187392885 0.13850587352143 15.999 39 O 0.49325786946693 0.95271361805998 0.80251520124195 15.999 40 O 0.87666548315625 0.32558106628194 0.04904204553804 15.999 41 O 0.29832396812414 0.53776812607115 0.63850587352143 15.999 42 O 0.12333451684375 0.67441893371805 0.54904204553804 15.999 43 O 0.03021313412240 0.02544712648898 0.84795214498570 15.999 44 O 0.96978686587760 0.97455287351102 0.34795214498570 15.999 45 O 0.63742230352899 0.33728272558414 0.45930057127737 15.999 46 O 0.29844514015460 0.86065290589977 0.43347849419778 15.999 47 O 0.20155485984540 0.36065290589977 0.93347849419778 15.999 48 O 0.04384994547104 0.71193239472490 0.06508845059130 15.999 49 O 0.45615005452896 0.21193239472490 0.56508845059130 15.999 50 O 0.00674213053307 0.45271361805998 0.30251520124195 15.999 51 O 0.62333451684375 0.82558106628195 0.54904204553804 15.999 52 O 0.75331018146848 0.00493958404306 0.20919278269978 15.999 53 O 0.13742230352899 0.16271727441586 0.45930057127737 15.999 54 O 0.79844514015460 0.63934709410023 0.43347849419778 15.999 55 O 0.86257769647101 0.83728272558413 0.95930057127737 15.999 56 O 0.95615005452896 0.28806760527510 0.56508845059130 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.243066030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.861611320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.904645309999999 Atomic positions (fractional): *1 Sr 0.29653084809937 0.29419951225780 0.42853302246374 87.620 > 1 2 Sr 0.79653084809937 0.20580048774220 0.42853302246374 87.620 > 2 *3 Sr 0.12042146226889 0.29882283258651 0.70320875367918 87.620 > 3 *4 Sr 0.54439267861730 0.22249019269033 0.06859322382074 87.620 > 4 5 Sr 0.87957853773111 0.70117716741349 0.20320875367918 87.620 > 5 6 Sr 0.62042146226889 0.20117716741349 0.70320875367918 87.620 > 6 7 Sr 0.45560732138270 0.77750980730967 0.56859322382074 87.620 > 7 *8 Sr 0.62889372971390 0.72733826842104 0.29687243253686 87.620 > 8 9 Sr 0.12889372971390 0.77266173157896 0.29687243253686 87.620 > 9 10 Sr 0.87110627028610 0.22733826842104 0.79687243253686 87.620 > 10 11 Sr 0.20346915190063 0.79419951225780 0.92853302246374 87.620 > 11 12 Sr 0.04439267861729 0.27750980730967 0.06859322382074 87.620 > 12 13 Sr 0.70346915190063 0.70580048774220 0.92853302246374 87.620 > 13 14 Sr 0.37957853773111 0.79882283258651 0.20320875367918 87.620 > 14 15 Sr 0.37110627028610 0.27266173157896 0.79687243253686 87.620 > 15 16 Sr 0.95560732138270 0.72249019269033 0.56859322382074 87.620 > 16 *17 Ge 0.76469190059341 0.21567923104264 0.08312403752889 72.640 > 17 *18 Ge 0.02136680569709 0.22630539078308 0.41629293591723 72.640 > 18 19 Ge 0.26469190059341 0.28432076895736 0.08312403752889 72.640 > 19 20 Ge 0.47863319430291 0.72630539078308 0.91629293591723 72.640 > 20 21 Ge 0.52136680569709 0.27369460921692 0.41629293591723 72.640 > 21 22 Ge 0.23530809940659 0.78432076895736 0.58312403752889 72.640 > 22 23 Ge 0.97863319430291 0.77369460921692 0.91629293591723 72.640 > 23 24 Ge 0.73530809940659 0.71567923104264 0.58312403752889 72.640 > 24 *25 O 0.54384994547104 0.78806760527510 0.06508845059130 15.999 > 25 *26 O 0.36257769647101 0.66271727441587 0.95930057127737 15.999 > 26 *27 O 0.99325786946693 0.54728638194002 0.80251520124195 15.999 > 27 *28 O 0.20167603187586 0.03776812607115 0.13850587352143 15.999 > 28 *29 O 0.53021313412240 0.47455287351102 0.84795214498570 15.999 > 29 *30 O 0.74668981853152 0.50493958404306 0.70919278269978 15.999 > 30 *31 O 0.70155485984540 0.13934709410023 0.93347849419778 15.999 > 31 32 O 0.24668981853152 0.99506041595694 0.70919278269978 15.999 > 32 33 O 0.25331018146848 0.49506041595694 0.20919278269978 15.999 > 33 34 O 0.50674213053307 0.04728638194002 0.30251520124195 15.999 > 34 35 O 0.46978686587760 0.52544712648898 0.34795214498570 15.999 > 35 36 O 0.79832396812414 0.96223187392885 0.63850587352143 15.999 > 36 *37 O 0.37666548315625 0.17441893371806 0.04904204553804 15.999 > 37 38 O 0.70167603187586 0.46223187392885 0.13850587352143 15.999 > 38 39 O 0.49325786946693 0.95271361805998 0.80251520124195 15.999 > 39 40 O 0.87666548315625 0.32558106628194 0.04904204553804 15.999 > 40 41 O 0.29832396812414 0.53776812607115 0.63850587352143 15.999 > 41 42 O 0.12333451684375 0.67441893371805 0.54904204553804 15.999 > 42 43 O 0.03021313412240 0.02544712648898 0.84795214498570 15.999 > 43 44 O 0.96978686587760 0.97455287351102 0.34795214498570 15.999 > 44 45 O 0.63742230352899 0.33728272558414 0.45930057127737 15.999 > 45 46 O 0.29844514015460 0.86065290589977 0.43347849419778 15.999 > 46 47 O 0.20155485984540 0.36065290589977 0.93347849419778 15.999 > 47 48 O 0.04384994547104 0.71193239472490 0.06508845059130 15.999 > 48 49 O 0.45615005452896 0.21193239472490 0.56508845059130 15.999 > 49 50 O 0.00674213053307 0.45271361805998 0.30251520124195 15.999 > 50 51 O 0.62333451684375 0.82558106628195 0.54904204553804 15.999 > 51 52 O 0.75331018146848 0.00493958404306 0.20919278269978 15.999 > 52 53 O 0.13742230352899 0.16271727441586 0.45930057127737 15.999 > 53 54 O 0.79844514015460 0.63934709410023 0.43347849419778 15.999 > 54 55 O 0.86257769647101 0.83728272558413 0.95930057127737 15.999 > 55 56 O 0.95615005452896 0.28806760527510 0.56508845059130 15.999 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.243066030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.723222639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.904645309999999 Atomic positions (fractional): *1 Sr 0.29653084809937 0.14709975612890 0.42853302246374 87.620 > 1 2 Sr 0.29653084809937 0.64709975612890 0.42853302246374 87.620 > 1 3 Sr 0.79653084809937 0.10290024387110 0.42853302246374 87.620 > 2 4 Sr 0.79653084809937 0.60290024387110 0.42853302246374 87.620 > 2 *5 Sr 0.12042146226889 0.14941141629326 0.70320875367918 87.620 > 3 6 Sr 0.12042146226889 0.64941141629326 0.70320875367918 87.620 > 3 *7 Sr 0.54439267861730 0.11124509634516 0.06859322382074 87.620 > 4 8 Sr 0.54439267861730 0.61124509634516 0.06859322382074 87.620 > 4 9 Sr 0.87957853773111 0.35058858370674 0.20320875367918 87.620 > 5 10 Sr 0.87957853773111 0.85058858370674 0.20320875367918 87.620 > 5 11 Sr 0.62042146226889 0.10058858370674 0.70320875367918 87.620 > 6 12 Sr 0.62042146226889 0.60058858370674 0.70320875367918 87.620 > 6 13 Sr 0.45560732138270 0.38875490365484 0.56859322382074 87.620 > 7 14 Sr 0.45560732138270 0.88875490365484 0.56859322382074 87.620 > 7 *15 Sr 0.62889372971390 0.36366913421052 0.29687243253686 87.620 > 8 16 Sr 0.62889372971390 0.86366913421052 0.29687243253686 87.620 > 8 17 Sr 0.12889372971390 0.38633086578948 0.29687243253686 87.620 > 9 18 Sr 0.12889372971390 0.88633086578948 0.29687243253686 87.620 > 9 19 Sr 0.87110627028610 0.11366913421052 0.79687243253686 87.620 > 10 20 Sr 0.87110627028610 0.61366913421052 0.79687243253686 87.620 > 10 21 Sr 0.20346915190063 0.39709975612890 0.92853302246374 87.620 > 11 22 Sr 0.20346915190063 0.89709975612890 0.92853302246374 87.620 > 11 23 Sr 0.04439267861729 0.13875490365484 0.06859322382074 87.620 > 12 24 Sr 0.04439267861729 0.63875490365484 0.06859322382074 87.620 > 12 25 Sr 0.70346915190063 0.35290024387110 0.92853302246374 87.620 > 13 26 Sr 0.70346915190063 0.85290024387110 0.92853302246374 87.620 > 13 27 Sr 0.37957853773111 0.39941141629326 0.20320875367918 87.620 > 14 28 Sr 0.37957853773111 0.89941141629326 0.20320875367918 87.620 > 14 29 Sr 0.37110627028610 0.13633086578948 0.79687243253686 87.620 > 15 30 Sr 0.37110627028610 0.63633086578948 0.79687243253686 87.620 > 15 31 Sr 0.95560732138270 0.36124509634516 0.56859322382074 87.620 > 16 32 Sr 0.95560732138270 0.86124509634516 0.56859322382074 87.620 > 16 *33 Ge 0.76469190059341 0.10783961552132 0.08312403752889 72.640 > 17 34 Ge 0.76469190059341 0.60783961552132 0.08312403752889 72.640 > 17 *35 Ge 0.02136680569709 0.11315269539154 0.41629293591723 72.640 > 18 36 Ge 0.02136680569709 0.61315269539154 0.41629293591723 72.640 > 18 37 Ge 0.26469190059341 0.14216038447868 0.08312403752889 72.640 > 19 38 Ge 0.26469190059341 0.64216038447868 0.08312403752889 72.640 > 19 39 Ge 0.47863319430291 0.36315269539154 0.91629293591723 72.640 > 20 40 Ge 0.47863319430291 0.86315269539154 0.91629293591723 72.640 > 20 41 Ge 0.52136680569709 0.13684730460846 0.41629293591723 72.640 > 21 42 Ge 0.52136680569709 0.63684730460846 0.41629293591723 72.640 > 21 43 Ge 0.23530809940659 0.39216038447868 0.58312403752889 72.640 > 22 44 Ge 0.23530809940659 0.89216038447868 0.58312403752889 72.640 > 22 45 Ge 0.97863319430291 0.38684730460846 0.91629293591723 72.640 > 23 46 Ge 0.97863319430291 0.88684730460846 0.91629293591723 72.640 > 23 47 Ge 0.73530809940659 0.35783961552132 0.58312403752889 72.640 > 24 48 Ge 0.73530809940659 0.85783961552132 0.58312403752889 72.640 > 24 *49 O 0.54384994547104 0.39403380263755 0.06508845059130 15.999 > 25 50 O 0.54384994547104 0.89403380263755 0.06508845059130 15.999 > 25 *51 O 0.36257769647101 0.33135863720793 0.95930057127737 15.999 > 26 52 O 0.36257769647101 0.83135863720793 0.95930057127737 15.999 > 26 *53 O 0.99325786946693 0.27364319097001 0.80251520124195 15.999 > 27 54 O 0.99325786946693 0.77364319097001 0.80251520124195 15.999 > 27 *55 O 0.20167603187586 0.01888406303558 0.13850587352143 15.999 > 28 56 O 0.20167603187586 0.51888406303558 0.13850587352143 15.999 > 28 *57 O 0.53021313412240 0.23727643675551 0.84795214498570 15.999 > 29 58 O 0.53021313412240 0.73727643675551 0.84795214498570 15.999 > 29 *59 O 0.74668981853152 0.25246979202153 0.70919278269978 15.999 > 30 60 O 0.74668981853152 0.75246979202153 0.70919278269978 15.999 > 30 *61 O 0.70155485984540 0.06967354705011 0.93347849419778 15.999 > 31 62 O 0.70155485984540 0.56967354705011 0.93347849419778 15.999 > 31 63 O 0.24668981853152 0.49753020797847 0.70919278269978 15.999 > 32 64 O 0.24668981853152 0.99753020797847 0.70919278269978 15.999 > 32 65 O 0.25331018146848 0.24753020797847 0.20919278269978 15.999 > 33 66 O 0.25331018146848 0.74753020797847 0.20919278269978 15.999 > 33 67 O 0.50674213053307 0.02364319097001 0.30251520124195 15.999 > 34 68 O 0.50674213053307 0.52364319097001 0.30251520124195 15.999 > 34 69 O 0.46978686587760 0.26272356324449 0.34795214498570 15.999 > 35 70 O 0.46978686587760 0.76272356324449 0.34795214498570 15.999 > 35 71 O 0.79832396812414 0.48111593696442 0.63850587352143 15.999 > 36 72 O 0.79832396812414 0.98111593696442 0.63850587352143 15.999 > 36 *73 O 0.37666548315625 0.08720946685903 0.04904204553804 15.999 > 37 74 O 0.37666548315625 0.58720946685903 0.04904204553804 15.999 > 37 75 O 0.70167603187586 0.23111593696442 0.13850587352143 15.999 > 38 76 O 0.70167603187586 0.73111593696442 0.13850587352143 15.999 > 38 77 O 0.49325786946693 0.47635680902999 0.80251520124195 15.999 > 39 78 O 0.49325786946693 0.97635680902999 0.80251520124195 15.999 > 39 79 O 0.87666548315625 0.16279053314097 0.04904204553804 15.999 > 40 80 O 0.87666548315625 0.66279053314097 0.04904204553804 15.999 > 40 81 O 0.29832396812414 0.26888406303558 0.63850587352143 15.999 > 41 82 O 0.29832396812414 0.76888406303558 0.63850587352143 15.999 > 41 83 O 0.12333451684375 0.33720946685903 0.54904204553804 15.999 > 42 84 O 0.12333451684375 0.83720946685903 0.54904204553804 15.999 > 42 85 O 0.03021313412240 0.01272356324449 0.84795214498570 15.999 > 43 86 O 0.03021313412240 0.51272356324449 0.84795214498570 15.999 > 43 87 O 0.96978686587760 0.48727643675551 0.34795214498570 15.999 > 44 88 O 0.96978686587760 0.98727643675551 0.34795214498570 15.999 > 44 89 O 0.63742230352899 0.16864136279207 0.45930057127737 15.999 > 45 90 O 0.63742230352899 0.66864136279207 0.45930057127737 15.999 > 45 91 O 0.29844514015460 0.43032645294989 0.43347849419778 15.999 > 46 92 O 0.29844514015460 0.93032645294989 0.43347849419778 15.999 > 46 93 O 0.20155485984540 0.18032645294989 0.93347849419778 15.999 > 47 94 O 0.20155485984540 0.68032645294989 0.93347849419778 15.999 > 47 95 O 0.04384994547104 0.35596619736245 0.06508845059130 15.999 > 48 96 O 0.04384994547104 0.85596619736245 0.06508845059130 15.999 > 48 97 O 0.45615005452896 0.10596619736245 0.56508845059130 15.999 > 49 98 O 0.45615005452896 0.60596619736245 0.56508845059130 15.999 > 49 99 O 0.00674213053307 0.22635680902999 0.30251520124195 15.999 > 50 100 O 0.00674213053307 0.72635680902999 0.30251520124195 15.999 > 50 101 O 0.62333451684375 0.41279053314097 0.54904204553804 15.999 > 51 102 O 0.62333451684375 0.91279053314097 0.54904204553804 15.999 > 51 103 O 0.75331018146848 0.00246979202153 0.20919278269978 15.999 > 52 104 O 0.75331018146848 0.50246979202153 0.20919278269978 15.999 > 52 105 O 0.13742230352899 0.08135863720793 0.45930057127737 15.999 > 53 106 O 0.13742230352899 0.58135863720793 0.45930057127737 15.999 > 53 107 O 0.79844514015460 0.31967354705011 0.43347849419778 15.999 > 54 108 O 0.79844514015460 0.81967354705011 0.43347849419778 15.999 > 54 109 O 0.86257769647101 0.41864136279207 0.95930057127737 15.999 > 55 110 O 0.86257769647101 0.91864136279207 0.95930057127737 15.999 > 55 111 O 0.95615005452896 0.14403380263755 0.56508845059130 15.999 > 56 112 O 0.95615005452896 0.64403380263755 0.56508845059130 15.999 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5624977 0.0000000 0.0000000 0.0000000 3.5094673 0.0000000 0.0000000 0.0000000 3.4803903 -------------------------- Born effective charges -------------------------- 1 Sr 2.7118633 0.2197530 0.0606790 0.1012909 2.4879252 0.0710188 0.1196208 -0.0334687 2.3201677 2 Sr 2.7118633 -0.2197530 0.0606790 -0.1012909 2.4879252 -0.0710188 0.1196208 0.0334687 2.3201677 3 Sr 2.4275361 -0.0074061 -0.0056361 -0.1515761 2.4801182 -0.1726392 -0.1200892 -0.0025487 2.7331429 4 Sr 2.7828038 0.1886072 -0.0203472 0.0804294 2.4398406 -0.1650506 -0.0723060 -0.1421460 2.3465057 5 Sr 2.4275361 -0.0074061 0.0056361 -0.1515761 2.4801182 0.1726392 0.1200892 0.0025487 2.7331429 6 Sr 2.4275361 0.0074061 -0.0056361 0.1515761 2.4801182 0.1726392 -0.1200892 0.0025487 2.7331429 7 Sr 2.7828038 0.1886072 0.0203472 0.0804294 2.4398406 0.1650506 0.0723060 0.1421460 2.3465057 8 Sr 2.3929770 -0.0720949 -0.0133288 -0.0426398 2.5051344 -0.0113212 -0.1560941 -0.0478072 2.6882664 9 Sr 2.3929770 0.0720949 -0.0133288 0.0426398 2.5051344 0.0113212 -0.1560941 0.0478072 2.6882664 10 Sr 2.3929770 0.0720949 0.0133288 0.0426398 2.5051344 -0.0113212 0.1560941 -0.0478072 2.6882664 11 Sr 2.7118633 -0.2197530 -0.0606790 -0.1012909 2.4879252 0.0710188 -0.1196208 -0.0334687 2.3201677 12 Sr 2.7828038 -0.1886072 -0.0203472 -0.0804294 2.4398406 0.1650506 -0.0723060 0.1421460 2.3465057 13 Sr 2.7118633 0.2197530 -0.0606790 0.1012909 2.4879252 -0.0710188 -0.1196208 0.0334687 2.3201677 14 Sr 2.4275361 0.0074061 0.0056361 0.1515761 2.4801182 -0.1726392 0.1200892 -0.0025487 2.7331429 15 Sr 2.3929770 -0.0720949 0.0133288 -0.0426398 2.5051344 0.0113212 0.1560941 0.0478072 2.6882664 16 Sr 2.7828038 -0.1886072 0.0203472 -0.0804294 2.4398406 -0.1650506 0.0723060 -0.1421460 2.3465057 17 Ge 3.0169857 -0.1319567 -0.1107717 -0.1101718 3.1463421 0.0549336 -0.0786232 0.0539119 2.8406408 18 Ge 2.9298468 -0.0531728 0.0552586 -0.0167267 2.9967340 0.0355473 0.0850379 0.0387111 2.7785310 19 Ge 3.0169857 0.1319567 -0.1107717 0.1101718 3.1463421 -0.0549336 -0.0786232 -0.0539119 2.8406408 20 Ge 2.9298468 0.0531728 -0.0552586 0.0167267 2.9967340 0.0355473 -0.0850379 0.0387111 2.7785310 21 Ge 2.9298468 0.0531728 0.0552586 0.0167267 2.9967340 -0.0355473 0.0850379 -0.0387111 2.7785310 22 Ge 3.0169857 -0.1319567 0.1107717 -0.1101718 3.1463421 -0.0549336 0.0786232 -0.0539119 2.8406408 23 Ge 2.9298468 -0.0531728 -0.0552586 -0.0167267 2.9967340 -0.0355473 -0.0850379 -0.0387111 2.7785310 24 Ge 3.0169857 0.1319567 0.1107717 0.1101718 3.1463421 0.0549336 0.0786232 0.0539119 2.8406408 25 O -1.9947502 -0.0448954 -0.3016937 -0.0593506 -1.8073109 -0.1786269 -0.2536089 -0.1656884 -2.2435552 26 O -2.5386937 -0.0618768 0.1978334 -0.1245756 -1.6373555 -0.0869159 0.2178670 -0.1034395 -1.6812801 27 O -1.6525967 0.0695993 0.1195444 0.1206260 -2.2310925 -0.3713648 0.0349296 -0.4138552 -2.0795151 28 O -1.9197178 -0.2920620 0.2033972 -0.3070026 -2.3104179 0.2422615 0.1717800 0.2606346 -1.8181150 29 O -1.9165241 0.2373216 0.1316083 0.2731906 -2.3527673 -0.3403200 0.1303731 -0.3487197 -1.8000631 30 O -1.6557630 -0.0047486 -0.0677850 0.0696216 -2.1770914 0.3832055 -0.0327702 0.4083552 -2.1524674 31 O -2.0155027 -0.0431769 -0.2941183 -0.1057492 -1.8519958 -0.2103156 -0.3085614 -0.1810437 -2.2448447 32 O -1.6557630 0.0047486 -0.0677850 -0.0696216 -2.1770914 -0.3832055 -0.0327702 -0.4083552 -2.1524674 33 O -1.6557630 -0.0047486 0.0677850 0.0696216 -2.1770914 -0.3832055 0.0327702 -0.4083552 -2.1524674 34 O -1.6525967 -0.0695993 -0.1195444 -0.1206260 -2.2310925 -0.3713648 -0.0349296 -0.4138552 -2.0795151 35 O -1.9165241 0.2373216 -0.1316083 0.2731906 -2.3527673 0.3403200 -0.1303731 0.3487197 -1.8000631 36 O -1.9197178 -0.2920620 -0.2033972 -0.3070026 -2.3104179 -0.2422615 -0.1717800 -0.2606346 -1.8181150 37 O -2.5684643 0.2333738 0.1287267 0.2372901 -1.6880632 0.1559900 0.1306171 0.1453022 -1.6874139 38 O -1.9197178 0.2920620 0.2033972 0.3070026 -2.3104179 -0.2422615 0.1717800 -0.2606346 -1.8181150 39 O -1.6525967 -0.0695993 0.1195444 -0.1206260 -2.2310925 0.3713648 0.0349296 0.4138552 -2.0795151 40 O -2.5684643 -0.2333738 0.1287267 -0.2372901 -1.6880632 -0.1559900 0.1306171 -0.1453022 -1.6874139 41 O -1.9197178 0.2920620 -0.2033972 0.3070026 -2.3104179 0.2422615 -0.1717800 0.2606346 -1.8181150 42 O -2.5684643 -0.2333738 -0.1287267 -0.2372901 -1.6880632 0.1559900 -0.1306171 0.1453022 -1.6874139 43 O -1.9165241 -0.2373216 0.1316083 -0.2731906 -2.3527673 0.3403200 0.1303731 0.3487197 -1.8000631 44 O -1.9165241 -0.2373216 -0.1316083 -0.2731906 -2.3527673 -0.3403200 -0.1303731 -0.3487197 -1.8000631 45 O -2.5386937 -0.0618768 -0.1978334 -0.1245756 -1.6373555 0.0869159 -0.2178670 0.1034395 -1.6812801 46 O -2.0155027 -0.0431769 0.2941183 -0.1057492 -1.8519958 0.2103156 0.3085614 0.1810437 -2.2448447 47 O -2.0155027 0.0431769 -0.2941183 0.1057492 -1.8519958 0.2103156 -0.3085614 0.1810437 -2.2448447 48 O -1.9947502 0.0448954 -0.3016937 0.0593506 -1.8073109 0.1786269 -0.2536089 0.1656884 -2.2435552 49 O -1.9947502 -0.0448954 0.3016937 -0.0593506 -1.8073109 0.1786269 0.2536089 0.1656884 -2.2435552 50 O -1.6525967 0.0695993 -0.1195444 0.1206260 -2.2310925 0.3713648 -0.0349296 0.4138552 -2.0795151 51 O -2.5684643 0.2333738 -0.1287267 0.2372901 -1.6880632 -0.1559900 -0.1306171 -0.1453022 -1.6874139 52 O -1.6557630 0.0047486 0.0677850 -0.0696216 -2.1770914 0.3832055 0.0327702 0.4083552 -2.1524674 53 O -2.5386937 0.0618768 -0.1978334 0.1245756 -1.6373555 -0.0869159 -0.2178670 -0.1034395 -1.6812801 54 O -2.0155027 0.0431769 0.2941183 0.1057492 -1.8519958 -0.2103156 0.3085614 -0.1810437 -2.2448447 55 O -2.5386937 0.0618768 0.1978334 0.1245756 -1.6373555 0.0869159 0.2178670 0.1034395 -1.6812801 56 O -1.9947502 0.0448954 0.3016937 0.0593506 -1.8073109 -0.1786269 0.2536089 -0.1656884 -2.2435552 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 223 eigenvectors found. (2) Block: 500 / 568 (2) 228 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 83 (1) Compute compressed projector. (1) Use standard solver. (1) 55 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 224 eigenvectors found. (2) Block: 500 / 568 (2) 229 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 81 (1) Compute compressed projector. (1) Use standard solver. (1) 53 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 225 eigenvectors found. (2) Block: 568 / 568 (2) 56 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 543 eigenvectors found. (1) Complementary block size: 81 (1) Compute compressed projector. (1) Use standard solver. (1) 53 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7056), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 53), data: (1568, 81) @ (81, 53) |-- (568, 543), data: False |-- (568, 30), data: (568, 55) @ (55, 30) |-- (68, 56), data: True |-- (250, 225), data: True |-- (250, 232), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 472), data: False |-- (500, 21), data: (500, 49) @ (49, 21) |-- (250, 229), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 53), data: (1568, 81) @ (81, 53) |-- (568, 542), data: False |-- (568, 31), data: (568, 57) @ (57, 31) |-- (68, 58), data: True |-- (250, 229), data: True |-- (250, 224), data: True |-- (500, 473), data: False |-- (500, 22), data: (500, 49) @ (49, 22) |-- (250, 223), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 27), data: (500, 55) @ (55, 27) |-- (250, 223), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 55), data: (1568, 83) @ (83, 55) |-- (568, 540), data: False |-- (568, 31), data: (568, 59) @ (59, 31) |-- (68, 58), data: True |-- (250, 228), data: True |-- (250, 223), data: True |-- (500, 473), data: False |-- (500, 26), data: (500, 53) @ (53, 26) |-- (250, 224), data: True |-- (250, 223), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 228), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.858 Solver_block: 200 / 1680 - Time: 1.659 Solver_block: 300 / 1680 - Time: 1.664 Solver_block: 400 / 1680 - Time: 1.662 Solver_block: 500 / 1680 - Time: 1.653 Solver_block: 600 / 1680 - Time: 1.671 Solver_block: 700 / 1680 - Time: 1.662 Solver_block: 800 / 1680 - Time: 1.669 Solver_block: 900 / 1680 - Time: 1.653 Solver_block: 1000 / 1680 - Time: 1.656 Solver_block: 1100 / 1680 - Time: 1.685 Solver_block: 1200 / 1680 - Time: 1.662 Solver_block: 1300 / 1680 - Time: 1.664 Solver_block: 1400 / 1680 - Time: 1.677 Solver_block: 1500 / 1680 - Time: 1.668 Solver_block: 1600 / 1680 - Time: 1.668 Solver_block: 1680 / 1680 - Time: 1.384 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 29.071 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 223 eigenvectors found. (2) Block: 500 / 568 (2) 228 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 83 (1) Compute compressed projector. (1) Use standard solver. (1) 55 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 224 eigenvectors found. (2) Block: 500 / 568 (2) 229 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 81 (1) Compute compressed projector. (1) Use standard solver. (1) 53 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 225 eigenvectors found. (2) Block: 568 / 568 (2) 56 eigenvectors found. (2) Complementary block size: 55 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 543 eigenvectors found. (1) Complementary block size: 81 (1) Compute compressed projector. (1) Use standard solver. (1) 53 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7056), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 53), data: (1568, 81) @ (81, 53) |-- (568, 543), data: False |-- (568, 30), data: (568, 55) @ (55, 30) |-- (68, 56), data: True |-- (250, 225), data: True |-- (250, 232), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 472), data: False |-- (500, 21), data: (500, 49) @ (49, 21) |-- (250, 229), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 53), data: (1568, 81) @ (81, 53) |-- (568, 542), data: False |-- (568, 31), data: (568, 57) @ (57, 31) |-- (68, 58), data: True |-- (250, 229), data: True |-- (250, 224), data: True |-- (500, 473), data: False |-- (500, 22), data: (500, 49) @ (49, 22) |-- (250, 223), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 27), data: (500, 55) @ (55, 27) |-- (250, 223), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 55), data: (1568, 83) @ (83, 55) |-- (568, 540), data: False |-- (568, 31), data: (568, 59) @ (59, 31) |-- (68, 58), data: True |-- (250, 228), data: True |-- (250, 223), data: True |-- (500, 473), data: False |-- (500, 26), data: (500, 53) @ (53, 26) |-- (250, 224), data: True |-- (250, 223), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 228), data: True |-- (250, 222), 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 13:25:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:25:46]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.243066030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.861611320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.904645309999999 Atomic positions (fractional): 1 Sr 0.29653084809937 0.29419951225780 0.42853302246374 87.620 2 Sr 0.79653084809937 0.20580048774220 0.42853302246374 87.620 3 Sr 0.12042146226889 0.29882283258651 0.70320875367918 87.620 4 Sr 0.54439267861730 0.22249019269033 0.06859322382074 87.620 5 Sr 0.87957853773111 0.70117716741349 0.20320875367918 87.620 6 Sr 0.62042146226889 0.20117716741349 0.70320875367918 87.620 7 Sr 0.45560732138270 0.77750980730967 0.56859322382074 87.620 8 Sr 0.62889372971390 0.72733826842104 0.29687243253686 87.620 9 Sr 0.12889372971390 0.77266173157896 0.29687243253686 87.620 10 Sr 0.87110627028610 0.22733826842104 0.79687243253686 87.620 11 Sr 0.20346915190063 0.79419951225780 0.92853302246374 87.620 12 Sr 0.04439267861729 0.27750980730967 0.06859322382074 87.620 13 Sr 0.70346915190063 0.70580048774220 0.92853302246374 87.620 14 Sr 0.37957853773111 0.79882283258651 0.20320875367918 87.620 15 Sr 0.37110627028610 0.27266173157896 0.79687243253686 87.620 16 Sr 0.95560732138270 0.72249019269033 0.56859322382074 87.620 17 Ge 0.76469190059341 0.21567923104264 0.08312403752889 72.640 18 Ge 0.02136680569709 0.22630539078308 0.41629293591723 72.640 19 Ge 0.26469190059341 0.28432076895736 0.08312403752889 72.640 20 Ge 0.47863319430291 0.72630539078308 0.91629293591723 72.640 21 Ge 0.52136680569709 0.27369460921692 0.41629293591723 72.640 22 Ge 0.23530809940659 0.78432076895736 0.58312403752889 72.640 23 Ge 0.97863319430291 0.77369460921692 0.91629293591723 72.640 24 Ge 0.73530809940659 0.71567923104264 0.58312403752889 72.640 25 O 0.54384994547104 0.78806760527510 0.06508845059130 15.999 26 O 0.36257769647101 0.66271727441587 0.95930057127737 15.999 27 O 0.99325786946693 0.54728638194002 0.80251520124195 15.999 28 O 0.20167603187586 0.03776812607115 0.13850587352143 15.999 29 O 0.53021313412240 0.47455287351102 0.84795214498570 15.999 30 O 0.74668981853152 0.50493958404306 0.70919278269978 15.999 31 O 0.70155485984540 0.13934709410023 0.93347849419778 15.999 32 O 0.24668981853152 0.99506041595694 0.70919278269978 15.999 33 O 0.25331018146848 0.49506041595694 0.20919278269978 15.999 34 O 0.50674213053307 0.04728638194002 0.30251520124195 15.999 35 O 0.46978686587760 0.52544712648898 0.34795214498570 15.999 36 O 0.79832396812414 0.96223187392885 0.63850587352143 15.999 37 O 0.37666548315625 0.17441893371806 0.04904204553804 15.999 38 O 0.70167603187586 0.46223187392885 0.13850587352143 15.999 39 O 0.49325786946693 0.95271361805998 0.80251520124195 15.999 40 O 0.87666548315625 0.32558106628194 0.04904204553804 15.999 41 O 0.29832396812414 0.53776812607115 0.63850587352143 15.999 42 O 0.12333451684375 0.67441893371805 0.54904204553804 15.999 43 O 0.03021313412240 0.02544712648898 0.84795214498570 15.999 44 O 0.96978686587760 0.97455287351102 0.34795214498570 15.999 45 O 0.63742230352899 0.33728272558414 0.45930057127737 15.999 46 O 0.29844514015460 0.86065290589977 0.43347849419778 15.999 47 O 0.20155485984540 0.36065290589977 0.93347849419778 15.999 48 O 0.04384994547104 0.71193239472490 0.06508845059130 15.999 49 O 0.45615005452896 0.21193239472490 0.56508845059130 15.999 50 O 0.00674213053307 0.45271361805998 0.30251520124195 15.999 51 O 0.62333451684375 0.82558106628195 0.54904204553804 15.999 52 O 0.75331018146848 0.00493958404306 0.20919278269978 15.999 53 O 0.13742230352899 0.16271727441586 0.45930057127737 15.999 54 O 0.79844514015460 0.63934709410023 0.43347849419778 15.999 55 O 0.86257769647101 0.83728272558413 0.95930057127737 15.999 56 O 0.95615005452896 0.28806760527510 0.56508845059130 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.243066030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.723222639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.904645309999999 Atomic positions (fractional): 1 Sr 0.29653084809937 0.14709975612890 0.42853302246374 87.620 > 1 2 Sr 0.29653084809937 0.64709975612890 0.42853302246374 87.620 > 1 3 Sr 0.79653084809937 0.10290024387110 0.42853302246374 87.620 > 3 4 Sr 0.79653084809937 0.60290024387110 0.42853302246374 87.620 > 3 5 Sr 0.12042146226889 0.14941141629326 0.70320875367918 87.620 > 5 6 Sr 0.12042146226889 0.64941141629326 0.70320875367918 87.620 > 5 7 Sr 0.54439267861730 0.11124509634516 0.06859322382074 87.620 > 7 8 Sr 0.54439267861730 0.61124509634516 0.06859322382074 87.620 > 7 9 Sr 0.87957853773111 0.35058858370674 0.20320875367918 87.620 > 9 10 Sr 0.87957853773111 0.85058858370674 0.20320875367918 87.620 > 9 11 Sr 0.62042146226889 0.10058858370674 0.70320875367918 87.620 > 11 12 Sr 0.62042146226889 0.60058858370674 0.70320875367918 87.620 > 11 13 Sr 0.45560732138270 0.38875490365484 0.56859322382074 87.620 > 13 14 Sr 0.45560732138270 0.88875490365484 0.56859322382074 87.620 > 13 15 Sr 0.62889372971390 0.36366913421052 0.29687243253686 87.620 > 15 16 Sr 0.62889372971390 0.86366913421052 0.29687243253686 87.620 > 15 17 Sr 0.12889372971390 0.38633086578948 0.29687243253686 87.620 > 17 18 Sr 0.12889372971390 0.88633086578948 0.29687243253686 87.620 > 17 19 Sr 0.87110627028610 0.11366913421052 0.79687243253686 87.620 > 19 20 Sr 0.87110627028610 0.61366913421052 0.79687243253686 87.620 > 19 21 Sr 0.20346915190063 0.39709975612890 0.92853302246374 87.620 > 21 22 Sr 0.20346915190063 0.89709975612890 0.92853302246374 87.620 > 21 23 Sr 0.04439267861729 0.13875490365484 0.06859322382074 87.620 > 23 24 Sr 0.04439267861729 0.63875490365484 0.06859322382074 87.620 > 23 25 Sr 0.70346915190063 0.35290024387110 0.92853302246374 87.620 > 25 26 Sr 0.70346915190063 0.85290024387110 0.92853302246374 87.620 > 25 27 Sr 0.37957853773111 0.39941141629326 0.20320875367918 87.620 > 27 28 Sr 0.37957853773111 0.89941141629326 0.20320875367918 87.620 > 27 29 Sr 0.37110627028610 0.13633086578948 0.79687243253686 87.620 > 29 30 Sr 0.37110627028610 0.63633086578948 0.79687243253686 87.620 > 29 31 Sr 0.95560732138270 0.36124509634516 0.56859322382074 87.620 > 31 32 Sr 0.95560732138270 0.86124509634516 0.56859322382074 87.620 > 31 33 Ge 0.76469190059341 0.10783961552132 0.08312403752889 72.640 > 33 34 Ge 0.76469190059341 0.60783961552132 0.08312403752889 72.640 > 33 35 Ge 0.02136680569709 0.11315269539154 0.41629293591723 72.640 > 35 36 Ge 0.02136680569709 0.61315269539154 0.41629293591723 72.640 > 35 37 Ge 0.26469190059341 0.14216038447868 0.08312403752889 72.640 > 37 38 Ge 0.26469190059341 0.64216038447868 0.08312403752889 72.640 > 37 39 Ge 0.47863319430291 0.36315269539154 0.91629293591723 72.640 > 39 40 Ge 0.47863319430291 0.86315269539154 0.91629293591723 72.640 > 39 41 Ge 0.52136680569709 0.13684730460846 0.41629293591723 72.640 > 41 42 Ge 0.52136680569709 0.63684730460846 0.41629293591723 72.640 > 41 43 Ge 0.23530809940659 0.39216038447868 0.58312403752889 72.640 > 43 44 Ge 0.23530809940659 0.89216038447868 0.58312403752889 72.640 > 43 45 Ge 0.97863319430291 0.38684730460846 0.91629293591723 72.640 > 45 46 Ge 0.97863319430291 0.88684730460846 0.91629293591723 72.640 > 45 47 Ge 0.73530809940659 0.35783961552132 0.58312403752889 72.640 > 47 48 Ge 0.73530809940659 0.85783961552132 0.58312403752889 72.640 > 47 49 O 0.54384994547104 0.39403380263755 0.06508845059130 15.999 > 49 50 O 0.54384994547104 0.89403380263755 0.06508845059130 15.999 > 49 51 O 0.36257769647101 0.33135863720793 0.95930057127737 15.999 > 51 52 O 0.36257769647101 0.83135863720793 0.95930057127737 15.999 > 51 53 O 0.99325786946693 0.27364319097001 0.80251520124195 15.999 > 53 54 O 0.99325786946693 0.77364319097001 0.80251520124195 15.999 > 53 55 O 0.20167603187586 0.01888406303558 0.13850587352143 15.999 > 55 56 O 0.20167603187586 0.51888406303558 0.13850587352143 15.999 > 55 57 O 0.53021313412240 0.23727643675551 0.84795214498570 15.999 > 57 58 O 0.53021313412240 0.73727643675551 0.84795214498570 15.999 > 57 59 O 0.74668981853152 0.25246979202153 0.70919278269978 15.999 > 59 60 O 0.74668981853152 0.75246979202153 0.70919278269978 15.999 > 59 61 O 0.70155485984540 0.06967354705011 0.93347849419778 15.999 > 61 62 O 0.70155485984540 0.56967354705011 0.93347849419778 15.999 > 61 63 O 0.24668981853152 0.49753020797847 0.70919278269978 15.999 > 63 64 O 0.24668981853152 0.99753020797847 0.70919278269978 15.999 > 63 65 O 0.25331018146848 0.24753020797847 0.20919278269978 15.999 > 65 66 O 0.25331018146848 0.74753020797847 0.20919278269978 15.999 > 65 67 O 0.50674213053307 0.02364319097001 0.30251520124195 15.999 > 67 68 O 0.50674213053307 0.52364319097001 0.30251520124195 15.999 > 67 69 O 0.46978686587760 0.26272356324449 0.34795214498570 15.999 > 69 70 O 0.46978686587760 0.76272356324449 0.34795214498570 15.999 > 69 71 O 0.79832396812414 0.48111593696442 0.63850587352143 15.999 > 71 72 O 0.79832396812414 0.98111593696442 0.63850587352143 15.999 > 71 73 O 0.37666548315625 0.08720946685903 0.04904204553804 15.999 > 73 74 O 0.37666548315625 0.58720946685903 0.04904204553804 15.999 > 73 75 O 0.70167603187586 0.23111593696442 0.13850587352143 15.999 > 75 76 O 0.70167603187586 0.73111593696442 0.13850587352143 15.999 > 75 77 O 0.49325786946693 0.47635680902999 0.80251520124195 15.999 > 77 78 O 0.49325786946693 0.97635680902999 0.80251520124195 15.999 > 77 79 O 0.87666548315625 0.16279053314097 0.04904204553804 15.999 > 79 80 O 0.87666548315625 0.66279053314097 0.04904204553804 15.999 > 79 81 O 0.29832396812414 0.26888406303558 0.63850587352143 15.999 > 81 82 O 0.29832396812414 0.76888406303558 0.63850587352143 15.999 > 81 83 O 0.12333451684375 0.33720946685903 0.54904204553804 15.999 > 83 84 O 0.12333451684375 0.83720946685903 0.54904204553804 15.999 > 83 85 O 0.03021313412240 0.01272356324449 0.84795214498570 15.999 > 85 86 O 0.03021313412240 0.51272356324449 0.84795214498570 15.999 > 85 87 O 0.96978686587760 0.48727643675551 0.34795214498570 15.999 > 87 88 O 0.96978686587760 0.98727643675551 0.34795214498570 15.999 > 87 89 O 0.63742230352899 0.16864136279207 0.45930057127737 15.999 > 89 90 O 0.63742230352899 0.66864136279207 0.45930057127737 15.999 > 89 91 O 0.29844514015460 0.43032645294989 0.43347849419778 15.999 > 91 92 O 0.29844514015460 0.93032645294989 0.43347849419778 15.999 > 91 93 O 0.20155485984540 0.18032645294989 0.93347849419778 15.999 > 93 94 O 0.20155485984540 0.68032645294989 0.93347849419778 15.999 > 93 95 O 0.04384994547104 0.35596619736245 0.06508845059130 15.999 > 95 96 O 0.04384994547104 0.85596619736245 0.06508845059130 15.999 > 95 97 O 0.45615005452896 0.10596619736245 0.56508845059130 15.999 > 97 98 O 0.45615005452896 0.60596619736245 0.56508845059130 15.999 > 97 99 O 0.00674213053307 0.22635680902999 0.30251520124195 15.999 > 99 100 O 0.00674213053307 0.72635680902999 0.30251520124195 15.999 > 99 101 O 0.62333451684375 0.41279053314097 0.54904204553804 15.999 > 101 102 O 0.62333451684375 0.91279053314097 0.54904204553804 15.999 > 101 103 O 0.75331018146848 0.00246979202153 0.20919278269978 15.999 > 103 104 O 0.75331018146848 0.50246979202153 0.20919278269978 15.999 > 103 105 O 0.13742230352899 0.08135863720793 0.45930057127737 15.999 > 105 106 O 0.13742230352899 0.58135863720793 0.45930057127737 15.999 > 105 107 O 0.79844514015460 0.31967354705011 0.43347849419778 15.999 > 107 108 O 0.79844514015460 0.81967354705011 0.43347849419778 15.999 > 107 109 O 0.86257769647101 0.41864136279207 0.95930057127737 15.999 > 109 110 O 0.86257769647101 0.91864136279207 0.95930057127737 15.999 > 109 111 O 0.95615005452896 0.14403380263755 0.56508845059130 15.999 > 111 112 O 0.95615005452896 0.64403380263755 0.56508845059130 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5624977 0.0000000 0.0000000 0.0000000 3.5094673 0.0000000 0.0000000 0.0000000 3.4803903 -------------------------- Born effective charges -------------------------- 1 Sr 2.7118633 0.2197530 0.0606790 0.1012909 2.4879252 0.0710188 0.1196208 -0.0334687 2.3201677 2 Sr 2.7118633 -0.2197530 0.0606790 -0.1012909 2.4879252 -0.0710188 0.1196208 0.0334687 2.3201677 3 Sr 2.4275361 -0.0074061 -0.0056361 -0.1515761 2.4801182 -0.1726392 -0.1200892 -0.0025487 2.7331429 4 Sr 2.7828038 0.1886072 -0.0203472 0.0804294 2.4398406 -0.1650506 -0.0723060 -0.1421460 2.3465057 5 Sr 2.4275361 -0.0074061 0.0056361 -0.1515761 2.4801182 0.1726392 0.1200892 0.0025487 2.7331429 6 Sr 2.4275361 0.0074061 -0.0056361 0.1515761 2.4801182 0.1726392 -0.1200892 0.0025487 2.7331429 7 Sr 2.7828038 0.1886072 0.0203472 0.0804294 2.4398406 0.1650506 0.0723060 0.1421460 2.3465057 8 Sr 2.3929770 -0.0720949 -0.0133288 -0.0426398 2.5051344 -0.0113212 -0.1560941 -0.0478072 2.6882664 9 Sr 2.3929770 0.0720949 -0.0133288 0.0426398 2.5051344 0.0113212 -0.1560941 0.0478072 2.6882664 10 Sr 2.3929770 0.0720949 0.0133288 0.0426398 2.5051344 -0.0113212 0.1560941 -0.0478072 2.6882664 11 Sr 2.7118633 -0.2197530 -0.0606790 -0.1012909 2.4879252 0.0710188 -0.1196208 -0.0334687 2.3201677 12 Sr 2.7828038 -0.1886072 -0.0203472 -0.0804294 2.4398406 0.1650506 -0.0723060 0.1421460 2.3465057 13 Sr 2.7118633 0.2197530 -0.0606790 0.1012909 2.4879252 -0.0710188 -0.1196208 0.0334687 2.3201677 14 Sr 2.4275361 0.0074061 0.0056361 0.1515761 2.4801182 -0.1726392 0.1200892 -0.0025487 2.7331429 15 Sr 2.3929770 -0.0720949 0.0133288 -0.0426398 2.5051344 0.0113212 0.1560941 0.0478072 2.6882664 16 Sr 2.7828038 -0.1886072 0.0203472 -0.0804294 2.4398406 -0.1650506 0.0723060 -0.1421460 2.3465057 17 Ge 3.0169857 -0.1319567 -0.1107717 -0.1101718 3.1463421 0.0549336 -0.0786232 0.0539119 2.8406408 18 Ge 2.9298468 -0.0531728 0.0552586 -0.0167267 2.9967340 0.0355473 0.0850379 0.0387111 2.7785310 19 Ge 3.0169857 0.1319567 -0.1107717 0.1101718 3.1463421 -0.0549336 -0.0786232 -0.0539119 2.8406408 20 Ge 2.9298468 0.0531728 -0.0552586 0.0167267 2.9967340 0.0355473 -0.0850379 0.0387111 2.7785310 21 Ge 2.9298468 0.0531728 0.0552586 0.0167267 2.9967340 -0.0355473 0.0850379 -0.0387111 2.7785310 22 Ge 3.0169857 -0.1319567 0.1107717 -0.1101718 3.1463421 -0.0549336 0.0786232 -0.0539119 2.8406408 23 Ge 2.9298468 -0.0531728 -0.0552586 -0.0167267 2.9967340 -0.0355473 -0.0850379 -0.0387111 2.7785310 24 Ge 3.0169857 0.1319567 0.1107717 0.1101718 3.1463421 0.0549336 0.0786232 0.0539119 2.8406408 25 O -1.9947502 -0.0448954 -0.3016937 -0.0593506 -1.8073109 -0.1786269 -0.2536089 -0.1656884 -2.2435552 26 O -2.5386937 -0.0618768 0.1978334 -0.1245756 -1.6373555 -0.0869159 0.2178670 -0.1034395 -1.6812801 27 O -1.6525967 0.0695993 0.1195444 0.1206260 -2.2310925 -0.3713648 0.0349296 -0.4138552 -2.0795151 28 O -1.9197178 -0.2920620 0.2033972 -0.3070026 -2.3104179 0.2422615 0.1717800 0.2606346 -1.8181150 29 O -1.9165241 0.2373216 0.1316083 0.2731906 -2.3527673 -0.3403200 0.1303731 -0.3487197 -1.8000631 30 O -1.6557630 -0.0047486 -0.0677850 0.0696216 -2.1770914 0.3832055 -0.0327702 0.4083552 -2.1524674 31 O -2.0155027 -0.0431769 -0.2941183 -0.1057492 -1.8519958 -0.2103156 -0.3085614 -0.1810437 -2.2448447 32 O -1.6557630 0.0047486 -0.0677850 -0.0696216 -2.1770914 -0.3832055 -0.0327702 -0.4083552 -2.1524674 33 O -1.6557630 -0.0047486 0.0677850 0.0696216 -2.1770914 -0.3832055 0.0327702 -0.4083552 -2.1524674 34 O -1.6525967 -0.0695993 -0.1195444 -0.1206260 -2.2310925 -0.3713648 -0.0349296 -0.4138552 -2.0795151 35 O -1.9165241 0.2373216 -0.1316083 0.2731906 -2.3527673 0.3403200 -0.1303731 0.3487197 -1.8000631 36 O -1.9197178 -0.2920620 -0.2033972 -0.3070026 -2.3104179 -0.2422615 -0.1717800 -0.2606346 -1.8181150 37 O -2.5684643 0.2333738 0.1287267 0.2372901 -1.6880632 0.1559900 0.1306171 0.1453022 -1.6874139 38 O -1.9197178 0.2920620 0.2033972 0.3070026 -2.3104179 -0.2422615 0.1717800 -0.2606346 -1.8181150 39 O -1.6525967 -0.0695993 0.1195444 -0.1206260 -2.2310925 0.3713648 0.0349296 0.4138552 -2.0795151 40 O -2.5684643 -0.2333738 0.1287267 -0.2372901 -1.6880632 -0.1559900 0.1306171 -0.1453022 -1.6874139 41 O -1.9197178 0.2920620 -0.2033972 0.3070026 -2.3104179 0.2422615 -0.1717800 0.2606346 -1.8181150 42 O -2.5684643 -0.2333738 -0.1287267 -0.2372901 -1.6880632 0.1559900 -0.1306171 0.1453022 -1.6874139 43 O -1.9165241 -0.2373216 0.1316083 -0.2731906 -2.3527673 0.3403200 0.1303731 0.3487197 -1.8000631 44 O -1.9165241 -0.2373216 -0.1316083 -0.2731906 -2.3527673 -0.3403200 -0.1303731 -0.3487197 -1.8000631 45 O -2.5386937 -0.0618768 -0.1978334 -0.1245756 -1.6373555 0.0869159 -0.2178670 0.1034395 -1.6812801 46 O -2.0155027 -0.0431769 0.2941183 -0.1057492 -1.8519958 0.2103156 0.3085614 0.1810437 -2.2448447 47 O -2.0155027 0.0431769 -0.2941183 0.1057492 -1.8519958 0.2103156 -0.3085614 0.1810437 -2.2448447 48 O -1.9947502 0.0448954 -0.3016937 0.0593506 -1.8073109 0.1786269 -0.2536089 0.1656884 -2.2435552 49 O -1.9947502 -0.0448954 0.3016937 -0.0593506 -1.8073109 0.1786269 0.2536089 0.1656884 -2.2435552 50 O -1.6525967 0.0695993 -0.1195444 0.1206260 -2.2310925 0.3713648 -0.0349296 0.4138552 -2.0795151 51 O -2.5684643 0.2333738 -0.1287267 0.2372901 -1.6880632 -0.1559900 -0.1306171 -0.1453022 -1.6874139 52 O -1.6557630 0.0047486 0.0677850 -0.0696216 -2.1770914 0.3832055 0.0327702 0.4083552 -2.1524674 53 O -2.5386937 0.0618768 -0.1978334 0.1245756 -1.6373555 -0.0869159 -0.2178670 -0.1034395 -1.6812801 54 O -2.0155027 0.0431769 0.2941183 0.1057492 -1.8519958 -0.2103156 0.3085614 -0.1810437 -2.2448447 55 O -2.5386937 0.0618768 0.1978334 0.1245756 -1.6373555 0.0869159 0.2178670 0.1034395 -1.6812801 56 O -1.9947502 0.0448954 0.3016937 0.0593506 -1.8073109 -0.1786269 0.2536089 -0.1656884 -2.2435552 ---------------------------------------------------------------------------- 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[ 5, 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[ 7, 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[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, 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[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (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 13:26:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:26:52]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.243066030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.861611320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.904645309999999 Atomic positions (fractional): 1 Sr 0.29653084809937 0.29419951225780 0.42853302246374 87.620 2 Sr 0.79653084809937 0.20580048774220 0.42853302246374 87.620 3 Sr 0.12042146226889 0.29882283258651 0.70320875367918 87.620 4 Sr 0.54439267861730 0.22249019269033 0.06859322382074 87.620 5 Sr 0.87957853773111 0.70117716741349 0.20320875367918 87.620 6 Sr 0.62042146226889 0.20117716741349 0.70320875367918 87.620 7 Sr 0.45560732138270 0.77750980730967 0.56859322382074 87.620 8 Sr 0.62889372971390 0.72733826842104 0.29687243253686 87.620 9 Sr 0.12889372971390 0.77266173157896 0.29687243253686 87.620 10 Sr 0.87110627028610 0.22733826842104 0.79687243253686 87.620 11 Sr 0.20346915190063 0.79419951225780 0.92853302246374 87.620 12 Sr 0.04439267861729 0.27750980730967 0.06859322382074 87.620 13 Sr 0.70346915190063 0.70580048774220 0.92853302246374 87.620 14 Sr 0.37957853773111 0.79882283258651 0.20320875367918 87.620 15 Sr 0.37110627028610 0.27266173157896 0.79687243253686 87.620 16 Sr 0.95560732138270 0.72249019269033 0.56859322382074 87.620 17 Ge 0.76469190059341 0.21567923104264 0.08312403752889 72.640 18 Ge 0.02136680569709 0.22630539078308 0.41629293591723 72.640 19 Ge 0.26469190059341 0.28432076895736 0.08312403752889 72.640 20 Ge 0.47863319430291 0.72630539078308 0.91629293591723 72.640 21 Ge 0.52136680569709 0.27369460921692 0.41629293591723 72.640 22 Ge 0.23530809940659 0.78432076895736 0.58312403752889 72.640 23 Ge 0.97863319430291 0.77369460921692 0.91629293591723 72.640 24 Ge 0.73530809940659 0.71567923104264 0.58312403752889 72.640 25 O 0.54384994547104 0.78806760527510 0.06508845059130 15.999 26 O 0.36257769647101 0.66271727441587 0.95930057127737 15.999 27 O 0.99325786946693 0.54728638194002 0.80251520124195 15.999 28 O 0.20167603187586 0.03776812607115 0.13850587352143 15.999 29 O 0.53021313412240 0.47455287351102 0.84795214498570 15.999 30 O 0.74668981853152 0.50493958404306 0.70919278269978 15.999 31 O 0.70155485984540 0.13934709410023 0.93347849419778 15.999 32 O 0.24668981853152 0.99506041595694 0.70919278269978 15.999 33 O 0.25331018146848 0.49506041595694 0.20919278269978 15.999 34 O 0.50674213053307 0.04728638194002 0.30251520124195 15.999 35 O 0.46978686587760 0.52544712648898 0.34795214498570 15.999 36 O 0.79832396812414 0.96223187392885 0.63850587352143 15.999 37 O 0.37666548315625 0.17441893371806 0.04904204553804 15.999 38 O 0.70167603187586 0.46223187392885 0.13850587352143 15.999 39 O 0.49325786946693 0.95271361805998 0.80251520124195 15.999 40 O 0.87666548315625 0.32558106628194 0.04904204553804 15.999 41 O 0.29832396812414 0.53776812607115 0.63850587352143 15.999 42 O 0.12333451684375 0.67441893371805 0.54904204553804 15.999 43 O 0.03021313412240 0.02544712648898 0.84795214498570 15.999 44 O 0.96978686587760 0.97455287351102 0.34795214498570 15.999 45 O 0.63742230352899 0.33728272558414 0.45930057127737 15.999 46 O 0.29844514015460 0.86065290589977 0.43347849419778 15.999 47 O 0.20155485984540 0.36065290589977 0.93347849419778 15.999 48 O 0.04384994547104 0.71193239472490 0.06508845059130 15.999 49 O 0.45615005452896 0.21193239472490 0.56508845059130 15.999 50 O 0.00674213053307 0.45271361805998 0.30251520124195 15.999 51 O 0.62333451684375 0.82558106628195 0.54904204553804 15.999 52 O 0.75331018146848 0.00493958404306 0.20919278269978 15.999 53 O 0.13742230352899 0.16271727441586 0.45930057127737 15.999 54 O 0.79844514015460 0.63934709410023 0.43347849419778 15.999 55 O 0.86257769647101 0.83728272558413 0.95930057127737 15.999 56 O 0.95615005452896 0.28806760527510 0.56508845059130 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.243066030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.723222639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.904645309999999 Atomic positions (fractional): 1 Sr 0.29653084809937 0.14709975612890 0.42853302246374 87.620 > 1 2 Sr 0.29653084809937 0.64709975612890 0.42853302246374 87.620 > 1 3 Sr 0.79653084809937 0.10290024387110 0.42853302246374 87.620 > 3 4 Sr 0.79653084809937 0.60290024387110 0.42853302246374 87.620 > 3 5 Sr 0.12042146226889 0.14941141629326 0.70320875367918 87.620 > 5 6 Sr 0.12042146226889 0.64941141629326 0.70320875367918 87.620 > 5 7 Sr 0.54439267861730 0.11124509634516 0.06859322382074 87.620 > 7 8 Sr 0.54439267861730 0.61124509634516 0.06859322382074 87.620 > 7 9 Sr 0.87957853773111 0.35058858370674 0.20320875367918 87.620 > 9 10 Sr 0.87957853773111 0.85058858370674 0.20320875367918 87.620 > 9 11 Sr 0.62042146226889 0.10058858370674 0.70320875367918 87.620 > 11 12 Sr 0.62042146226889 0.60058858370674 0.70320875367918 87.620 > 11 13 Sr 0.45560732138270 0.38875490365484 0.56859322382074 87.620 > 13 14 Sr 0.45560732138270 0.88875490365484 0.56859322382074 87.620 > 13 15 Sr 0.62889372971390 0.36366913421052 0.29687243253686 87.620 > 15 16 Sr 0.62889372971390 0.86366913421052 0.29687243253686 87.620 > 15 17 Sr 0.12889372971390 0.38633086578948 0.29687243253686 87.620 > 17 18 Sr 0.12889372971390 0.88633086578948 0.29687243253686 87.620 > 17 19 Sr 0.87110627028610 0.11366913421052 0.79687243253686 87.620 > 19 20 Sr 0.87110627028610 0.61366913421052 0.79687243253686 87.620 > 19 21 Sr 0.20346915190063 0.39709975612890 0.92853302246374 87.620 > 21 22 Sr 0.20346915190063 0.89709975612890 0.92853302246374 87.620 > 21 23 Sr 0.04439267861729 0.13875490365484 0.06859322382074 87.620 > 23 24 Sr 0.04439267861729 0.63875490365484 0.06859322382074 87.620 > 23 25 Sr 0.70346915190063 0.35290024387110 0.92853302246374 87.620 > 25 26 Sr 0.70346915190063 0.85290024387110 0.92853302246374 87.620 > 25 27 Sr 0.37957853773111 0.39941141629326 0.20320875367918 87.620 > 27 28 Sr 0.37957853773111 0.89941141629326 0.20320875367918 87.620 > 27 29 Sr 0.37110627028610 0.13633086578948 0.79687243253686 87.620 > 29 30 Sr 0.37110627028610 0.63633086578948 0.79687243253686 87.620 > 29 31 Sr 0.95560732138270 0.36124509634516 0.56859322382074 87.620 > 31 32 Sr 0.95560732138270 0.86124509634516 0.56859322382074 87.620 > 31 33 Ge 0.76469190059341 0.10783961552132 0.08312403752889 72.640 > 33 34 Ge 0.76469190059341 0.60783961552132 0.08312403752889 72.640 > 33 35 Ge 0.02136680569709 0.11315269539154 0.41629293591723 72.640 > 35 36 Ge 0.02136680569709 0.61315269539154 0.41629293591723 72.640 > 35 37 Ge 0.26469190059341 0.14216038447868 0.08312403752889 72.640 > 37 38 Ge 0.26469190059341 0.64216038447868 0.08312403752889 72.640 > 37 39 Ge 0.47863319430291 0.36315269539154 0.91629293591723 72.640 > 39 40 Ge 0.47863319430291 0.86315269539154 0.91629293591723 72.640 > 39 41 Ge 0.52136680569709 0.13684730460846 0.41629293591723 72.640 > 41 42 Ge 0.52136680569709 0.63684730460846 0.41629293591723 72.640 > 41 43 Ge 0.23530809940659 0.39216038447868 0.58312403752889 72.640 > 43 44 Ge 0.23530809940659 0.89216038447868 0.58312403752889 72.640 > 43 45 Ge 0.97863319430291 0.38684730460846 0.91629293591723 72.640 > 45 46 Ge 0.97863319430291 0.88684730460846 0.91629293591723 72.640 > 45 47 Ge 0.73530809940659 0.35783961552132 0.58312403752889 72.640 > 47 48 Ge 0.73530809940659 0.85783961552132 0.58312403752889 72.640 > 47 49 O 0.54384994547104 0.39403380263755 0.06508845059130 15.999 > 49 50 O 0.54384994547104 0.89403380263755 0.06508845059130 15.999 > 49 51 O 0.36257769647101 0.33135863720793 0.95930057127737 15.999 > 51 52 O 0.36257769647101 0.83135863720793 0.95930057127737 15.999 > 51 53 O 0.99325786946693 0.27364319097001 0.80251520124195 15.999 > 53 54 O 0.99325786946693 0.77364319097001 0.80251520124195 15.999 > 53 55 O 0.20167603187586 0.01888406303558 0.13850587352143 15.999 > 55 56 O 0.20167603187586 0.51888406303558 0.13850587352143 15.999 > 55 57 O 0.53021313412240 0.23727643675551 0.84795214498570 15.999 > 57 58 O 0.53021313412240 0.73727643675551 0.84795214498570 15.999 > 57 59 O 0.74668981853152 0.25246979202153 0.70919278269978 15.999 > 59 60 O 0.74668981853152 0.75246979202153 0.70919278269978 15.999 > 59 61 O 0.70155485984540 0.06967354705011 0.93347849419778 15.999 > 61 62 O 0.70155485984540 0.56967354705011 0.93347849419778 15.999 > 61 63 O 0.24668981853152 0.49753020797847 0.70919278269978 15.999 > 63 64 O 0.24668981853152 0.99753020797847 0.70919278269978 15.999 > 63 65 O 0.25331018146848 0.24753020797847 0.20919278269978 15.999 > 65 66 O 0.25331018146848 0.74753020797847 0.20919278269978 15.999 > 65 67 O 0.50674213053307 0.02364319097001 0.30251520124195 15.999 > 67 68 O 0.50674213053307 0.52364319097001 0.30251520124195 15.999 > 67 69 O 0.46978686587760 0.26272356324449 0.34795214498570 15.999 > 69 70 O 0.46978686587760 0.76272356324449 0.34795214498570 15.999 > 69 71 O 0.79832396812414 0.48111593696442 0.63850587352143 15.999 > 71 72 O 0.79832396812414 0.98111593696442 0.63850587352143 15.999 > 71 73 O 0.37666548315625 0.08720946685903 0.04904204553804 15.999 > 73 74 O 0.37666548315625 0.58720946685903 0.04904204553804 15.999 > 73 75 O 0.70167603187586 0.23111593696442 0.13850587352143 15.999 > 75 76 O 0.70167603187586 0.73111593696442 0.13850587352143 15.999 > 75 77 O 0.49325786946693 0.47635680902999 0.80251520124195 15.999 > 77 78 O 0.49325786946693 0.97635680902999 0.80251520124195 15.999 > 77 79 O 0.87666548315625 0.16279053314097 0.04904204553804 15.999 > 79 80 O 0.87666548315625 0.66279053314097 0.04904204553804 15.999 > 79 81 O 0.29832396812414 0.26888406303558 0.63850587352143 15.999 > 81 82 O 0.29832396812414 0.76888406303558 0.63850587352143 15.999 > 81 83 O 0.12333451684375 0.33720946685903 0.54904204553804 15.999 > 83 84 O 0.12333451684375 0.83720946685903 0.54904204553804 15.999 > 83 85 O 0.03021313412240 0.01272356324449 0.84795214498570 15.999 > 85 86 O 0.03021313412240 0.51272356324449 0.84795214498570 15.999 > 85 87 O 0.96978686587760 0.48727643675551 0.34795214498570 15.999 > 87 88 O 0.96978686587760 0.98727643675551 0.34795214498570 15.999 > 87 89 O 0.63742230352899 0.16864136279207 0.45930057127737 15.999 > 89 90 O 0.63742230352899 0.66864136279207 0.45930057127737 15.999 > 89 91 O 0.29844514015460 0.43032645294989 0.43347849419778 15.999 > 91 92 O 0.29844514015460 0.93032645294989 0.43347849419778 15.999 > 91 93 O 0.20155485984540 0.18032645294989 0.93347849419778 15.999 > 93 94 O 0.20155485984540 0.68032645294989 0.93347849419778 15.999 > 93 95 O 0.04384994547104 0.35596619736245 0.06508845059130 15.999 > 95 96 O 0.04384994547104 0.85596619736245 0.06508845059130 15.999 > 95 97 O 0.45615005452896 0.10596619736245 0.56508845059130 15.999 > 97 98 O 0.45615005452896 0.60596619736245 0.56508845059130 15.999 > 97 99 O 0.00674213053307 0.22635680902999 0.30251520124195 15.999 > 99 100 O 0.00674213053307 0.72635680902999 0.30251520124195 15.999 > 99 101 O 0.62333451684375 0.41279053314097 0.54904204553804 15.999 > 101 102 O 0.62333451684375 0.91279053314097 0.54904204553804 15.999 > 101 103 O 0.75331018146848 0.00246979202153 0.20919278269978 15.999 > 103 104 O 0.75331018146848 0.50246979202153 0.20919278269978 15.999 > 103 105 O 0.13742230352899 0.08135863720793 0.45930057127737 15.999 > 105 106 O 0.13742230352899 0.58135863720793 0.45930057127737 15.999 > 105 107 O 0.79844514015460 0.31967354705011 0.43347849419778 15.999 > 107 108 O 0.79844514015460 0.81967354705011 0.43347849419778 15.999 > 107 109 O 0.86257769647101 0.41864136279207 0.95930057127737 15.999 > 109 110 O 0.86257769647101 0.91864136279207 0.95930057127737 15.999 > 109 111 O 0.95615005452896 0.14403380263755 0.56508845059130 15.999 > 111 112 O 0.95615005452896 0.64403380263755 0.56508845059130 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5624977 0.0000000 0.0000000 0.0000000 3.5094673 0.0000000 0.0000000 0.0000000 3.4803903 -------------------------- Born effective charges -------------------------- 1 Sr 2.7118633 0.2197530 0.0606790 0.1012909 2.4879252 0.0710188 0.1196208 -0.0334687 2.3201677 2 Sr 2.7118633 -0.2197530 0.0606790 -0.1012909 2.4879252 -0.0710188 0.1196208 0.0334687 2.3201677 3 Sr 2.4275361 -0.0074061 -0.0056361 -0.1515761 2.4801182 -0.1726392 -0.1200892 -0.0025487 2.7331429 4 Sr 2.7828038 0.1886072 -0.0203472 0.0804294 2.4398406 -0.1650506 -0.0723060 -0.1421460 2.3465057 5 Sr 2.4275361 -0.0074061 0.0056361 -0.1515761 2.4801182 0.1726392 0.1200892 0.0025487 2.7331429 6 Sr 2.4275361 0.0074061 -0.0056361 0.1515761 2.4801182 0.1726392 -0.1200892 0.0025487 2.7331429 7 Sr 2.7828038 0.1886072 0.0203472 0.0804294 2.4398406 0.1650506 0.0723060 0.1421460 2.3465057 8 Sr 2.3929770 -0.0720949 -0.0133288 -0.0426398 2.5051344 -0.0113212 -0.1560941 -0.0478072 2.6882664 9 Sr 2.3929770 0.0720949 -0.0133288 0.0426398 2.5051344 0.0113212 -0.1560941 0.0478072 2.6882664 10 Sr 2.3929770 0.0720949 0.0133288 0.0426398 2.5051344 -0.0113212 0.1560941 -0.0478072 2.6882664 11 Sr 2.7118633 -0.2197530 -0.0606790 -0.1012909 2.4879252 0.0710188 -0.1196208 -0.0334687 2.3201677 12 Sr 2.7828038 -0.1886072 -0.0203472 -0.0804294 2.4398406 0.1650506 -0.0723060 0.1421460 2.3465057 13 Sr 2.7118633 0.2197530 -0.0606790 0.1012909 2.4879252 -0.0710188 -0.1196208 0.0334687 2.3201677 14 Sr 2.4275361 0.0074061 0.0056361 0.1515761 2.4801182 -0.1726392 0.1200892 -0.0025487 2.7331429 15 Sr 2.3929770 -0.0720949 0.0133288 -0.0426398 2.5051344 0.0113212 0.1560941 0.0478072 2.6882664 16 Sr 2.7828038 -0.1886072 0.0203472 -0.0804294 2.4398406 -0.1650506 0.0723060 -0.1421460 2.3465057 17 Ge 3.0169857 -0.1319567 -0.1107717 -0.1101718 3.1463421 0.0549336 -0.0786232 0.0539119 2.8406408 18 Ge 2.9298468 -0.0531728 0.0552586 -0.0167267 2.9967340 0.0355473 0.0850379 0.0387111 2.7785310 19 Ge 3.0169857 0.1319567 -0.1107717 0.1101718 3.1463421 -0.0549336 -0.0786232 -0.0539119 2.8406408 20 Ge 2.9298468 0.0531728 -0.0552586 0.0167267 2.9967340 0.0355473 -0.0850379 0.0387111 2.7785310 21 Ge 2.9298468 0.0531728 0.0552586 0.0167267 2.9967340 -0.0355473 0.0850379 -0.0387111 2.7785310 22 Ge 3.0169857 -0.1319567 0.1107717 -0.1101718 3.1463421 -0.0549336 0.0786232 -0.0539119 2.8406408 23 Ge 2.9298468 -0.0531728 -0.0552586 -0.0167267 2.9967340 -0.0355473 -0.0850379 -0.0387111 2.7785310 24 Ge 3.0169857 0.1319567 0.1107717 0.1101718 3.1463421 0.0549336 0.0786232 0.0539119 2.8406408 25 O -1.9947502 -0.0448954 -0.3016937 -0.0593506 -1.8073109 -0.1786269 -0.2536089 -0.1656884 -2.2435552 26 O -2.5386937 -0.0618768 0.1978334 -0.1245756 -1.6373555 -0.0869159 0.2178670 -0.1034395 -1.6812801 27 O -1.6525967 0.0695993 0.1195444 0.1206260 -2.2310925 -0.3713648 0.0349296 -0.4138552 -2.0795151 28 O -1.9197178 -0.2920620 0.2033972 -0.3070026 -2.3104179 0.2422615 0.1717800 0.2606346 -1.8181150 29 O -1.9165241 0.2373216 0.1316083 0.2731906 -2.3527673 -0.3403200 0.1303731 -0.3487197 -1.8000631 30 O -1.6557630 -0.0047486 -0.0677850 0.0696216 -2.1770914 0.3832055 -0.0327702 0.4083552 -2.1524674 31 O -2.0155027 -0.0431769 -0.2941183 -0.1057492 -1.8519958 -0.2103156 -0.3085614 -0.1810437 -2.2448447 32 O -1.6557630 0.0047486 -0.0677850 -0.0696216 -2.1770914 -0.3832055 -0.0327702 -0.4083552 -2.1524674 33 O -1.6557630 -0.0047486 0.0677850 0.0696216 -2.1770914 -0.3832055 0.0327702 -0.4083552 -2.1524674 34 O -1.6525967 -0.0695993 -0.1195444 -0.1206260 -2.2310925 -0.3713648 -0.0349296 -0.4138552 -2.0795151 35 O -1.9165241 0.2373216 -0.1316083 0.2731906 -2.3527673 0.3403200 -0.1303731 0.3487197 -1.8000631 36 O -1.9197178 -0.2920620 -0.2033972 -0.3070026 -2.3104179 -0.2422615 -0.1717800 -0.2606346 -1.8181150 37 O -2.5684643 0.2333738 0.1287267 0.2372901 -1.6880632 0.1559900 0.1306171 0.1453022 -1.6874139 38 O -1.9197178 0.2920620 0.2033972 0.3070026 -2.3104179 -0.2422615 0.1717800 -0.2606346 -1.8181150 39 O -1.6525967 -0.0695993 0.1195444 -0.1206260 -2.2310925 0.3713648 0.0349296 0.4138552 -2.0795151 40 O -2.5684643 -0.2333738 0.1287267 -0.2372901 -1.6880632 -0.1559900 0.1306171 -0.1453022 -1.6874139 41 O -1.9197178 0.2920620 -0.2033972 0.3070026 -2.3104179 0.2422615 -0.1717800 0.2606346 -1.8181150 42 O -2.5684643 -0.2333738 -0.1287267 -0.2372901 -1.6880632 0.1559900 -0.1306171 0.1453022 -1.6874139 43 O -1.9165241 -0.2373216 0.1316083 -0.2731906 -2.3527673 0.3403200 0.1303731 0.3487197 -1.8000631 44 O -1.9165241 -0.2373216 -0.1316083 -0.2731906 -2.3527673 -0.3403200 -0.1303731 -0.3487197 -1.8000631 45 O -2.5386937 -0.0618768 -0.1978334 -0.1245756 -1.6373555 0.0869159 -0.2178670 0.1034395 -1.6812801 46 O -2.0155027 -0.0431769 0.2941183 -0.1057492 -1.8519958 0.2103156 0.3085614 0.1810437 -2.2448447 47 O -2.0155027 0.0431769 -0.2941183 0.1057492 -1.8519958 0.2103156 -0.3085614 0.1810437 -2.2448447 48 O -1.9947502 0.0448954 -0.3016937 0.0593506 -1.8073109 0.1786269 -0.2536089 0.1656884 -2.2435552 49 O -1.9947502 -0.0448954 0.3016937 -0.0593506 -1.8073109 0.1786269 0.2536089 0.1656884 -2.2435552 50 O -1.6525967 0.0695993 -0.1195444 0.1206260 -2.2310925 0.3713648 -0.0349296 0.4138552 -2.0795151 51 O -2.5684643 0.2333738 -0.1287267 0.2372901 -1.6880632 -0.1559900 -0.1306171 -0.1453022 -1.6874139 52 O -1.6557630 0.0047486 0.0677850 -0.0696216 -2.1770914 0.3832055 0.0327702 0.4083552 -2.1524674 53 O -2.5386937 0.0618768 -0.1978334 0.1245756 -1.6373555 -0.0869159 -0.2178670 -0.1034395 -1.6812801 54 O -2.0155027 0.0431769 0.2941183 0.1057492 -1.8519958 -0.2103156 0.3085614 -0.1810437 -2.2448447 55 O -2.5386937 0.0618768 0.1978334 0.1245756 -1.6373555 0.0869159 0.2178670 0.1034395 -1.6812801 56 O -1.9947502 0.0448954 0.3016937 0.0593506 -1.8073109 -0.1786269 0.2536089 -0.1656884 -2.2435552 ---------------------------------------------------------------------------- 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 ... [ 4 9 5 ] 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: 0.44, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 -0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.174 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 -0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 -0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 -0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 -0.000) 0.000 3.663 ( 0.000 0.000 -0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 -0.000) 0.000 4.169 ( 0.000 0.000 -0.000) 0.000 4.181 ( 0.000 0.000 -0.000) 0.000 4.235 ( 0.000 0.000 -0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 -0.000) 0.000 4.615 ( 0.000 0.000 -0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.753 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 -0.000) 0.000 5.125 ( 0.000 0.000 -0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 -0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 -0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 -0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 -0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 0.000 -0.000) 0.000 5.954 ( 0.000 0.000 -0.000) 0.000 5.988 ( 0.000 0.000 0.000) 0.000 6.019 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 -0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.102 ( 0.000 0.000 0.000) 0.000 6.122 ( 0.000 0.000 -0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 -0.000) 0.000 6.334 ( 0.000 0.000 -0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.513 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 -0.000) 0.000 6.661 ( 0.000 0.000 -0.000) 0.000 6.739 ( 0.000 0.000 -0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 6.766 ( 0.000 0.000 -0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 -0.000) 0.000 7.576 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.611 ( 0.000 0.000 0.000) 0.000 8.761 ( 0.000 0.000 -0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 8.928 ( 0.000 0.000 0.000) 0.000 8.956 ( 0.000 0.000 0.000) 0.000 9.065 ( 0.000 0.000 -0.000) 0.000 9.209 ( 0.000 0.000 0.000) 0.000 9.468 ( 0.000 0.000 0.000) 0.000 9.709 ( 0.000 0.000 0.000) 0.000 9.733 ( 0.000 0.000 0.000) 0.000 9.751 ( 0.000 0.000 -0.000) 0.000 9.785 ( 0.000 0.000 -0.000) 0.000 9.885 ( 0.000 0.000 0.000) 0.000 10.092 ( 0.000 0.000 -0.000) 0.000 10.172 ( 0.000 0.000 -0.000) 0.000 10.187 ( 0.000 0.000 -0.000) 0.000 10.245 ( 0.000 0.000 0.000) 0.000 10.330 ( 0.000 0.000 -0.000) 0.000 10.381 ( 0.000 0.000 0.000) 0.000 10.426 ( 0.000 0.000 0.000) 0.000 10.522 ( 0.000 0.000 -0.000) 0.000 10.741 ( 0.000 0.000 0.000) 0.000 10.763 ( 0.000 0.000 0.000) 0.000 10.866 ( 0.000 0.000 0.000) 0.000 11.002 ( 0.000 0.000 -0.000) 0.000 11.034 ( 0.000 0.000 0.000) 0.000 11.204 ( 0.000 0.000 0.000) 0.000 11.502 ( 0.000 0.000 0.000) 0.000 11.532 ( 0.000 0.000 0.000) 0.000 11.576 ( 0.000 0.000 0.000) 0.000 11.604 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 11.827 ( 0.000 0.000 0.000) 0.000 11.997 ( 0.000 0.000 0.000) 0.000 12.027 ( 0.000 0.000 0.000) 0.000 12.090 ( 0.000 0.000 0.000) 0.000 12.311 ( 0.000 0.000 -0.000) 0.000 12.382 ( 0.000 0.000 0.000) 0.000 12.589 ( 0.000 0.000 0.000) 0.000 19.117 ( 0.000 0.000 0.000) 0.000 19.120 ( 0.000 0.000 0.000) 0.000 19.402 ( 0.000 0.000 0.000) 0.000 19.415 ( 0.000 0.000 0.000) 0.000 19.863 ( 0.000 0.000 0.000) 0.000 20.038 ( 0.000 0.000 0.000) 0.000 20.082 ( 0.000 0.000 0.000) 0.000 20.157 ( 0.000 0.000 0.000) 0.000 20.199 ( 0.000 0.000 0.000) 0.000 20.283 ( 0.000 0.000 -0.000) 0.000 20.287 ( 0.000 0.000 0.000) 0.000 20.314 ( 0.000 0.000 0.000) 0.000 20.505 ( 0.000 0.000 -0.000) 0.000 20.721 ( 0.000 0.000 -0.000) 0.000 20.786 ( 0.000 0.000 0.000) 0.000 20.994 ( 0.000 0.000 -0.000) 0.000 21.221 ( 0.000 0.000 0.000) 0.000 21.455 ( 0.000 0.000 0.000) 0.000 21.786 ( 0.000 0.000 0.000) 0.000 21.807 ( 0.000 0.000 -0.000) 0.000 21.812 ( 0.000 0.000 0.000) 0.000 21.914 ( 0.000 0.000 0.000) 0.000 22.008 ( 0.000 0.000 0.000) 0.000 22.100 ( 0.000 0.000 0.000) 0.000 22.209 ( 0.000 0.000 0.000) 0.000 22.248 ( 0.000 0.000 0.000) 0.000 22.392 ( 0.000 0.000 0.000) 0.000 22.440 ( 0.000 0.000 0.000) 0.000 22.508 ( 0.000 0.000 -0.000) 0.000 22.606 ( 0.000 0.000 0.000) 0.000 23.169 ( 0.000 0.000 0.000) 0.000 23.191 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 26.004 0.000 0.000) 26.004 0.509 ( 28.503 0.000 0.000) 28.503 0.970 ( 53.733 0.000 0.000) 53.733 1.340 ( -22.515 0.000 0.000) 22.515 1.427 ( -21.728 0.000 0.000) 21.728 1.746 ( 1.282 0.000 0.000) 1.282 1.769 ( -0.531 0.000 0.000) 0.531 2.016 ( 10.130 0.000 0.000) 10.130 2.067 ( 1.967 0.000 0.000) 1.967 2.133 ( 12.374 0.000 0.000) 12.374 2.307 ( 6.020 0.000 0.000) 6.020 2.316 ( 12.690 0.000 0.000) 12.690 2.449 ( -1.728 0.000 0.000) 1.728 2.474 ( 10.767 0.000 0.000) 10.767 2.562 ( -20.095 0.000 0.000) 20.095 2.588 ( 8.993 0.000 0.000) 8.993 2.695 ( 7.792 0.000 0.000) 7.792 2.754 ( -9.456 0.000 0.000) 9.456 2.787 ( 5.631 0.000 0.000) 5.631 2.809 ( -14.395 0.000 0.000) 14.395 2.823 ( 4.753 0.000 0.000) 4.753 2.977 ( -9.044 0.000 0.000) 9.044 2.980 ( 2.755 0.000 0.000) 2.755 3.029 ( -3.556 0.000 0.000) 3.556 3.098 ( -10.414 0.000 0.000) 10.414 3.115 ( -5.532 0.000 0.000) 5.532 3.209 ( -11.176 0.000 0.000) 11.176 3.297 ( -10.925 0.000 0.000) 10.925 3.422 ( 6.867 0.000 0.000) 6.867 3.534 ( -0.058 0.000 0.000) 0.058 3.580 ( 1.930 0.000 0.000) 1.930 3.734 ( 6.426 0.000 0.000) 6.426 3.800 ( 1.416 0.000 0.000) 1.416 3.822 ( 0.929 0.000 0.000) 0.929 3.916 ( 9.547 0.000 0.000) 9.547 3.986 ( 0.493 0.000 0.000) 0.493 3.991 ( 2.738 0.000 0.000) 2.738 4.085 ( -1.609 0.000 0.000) 1.609 4.122 ( 0.084 0.000 0.000) 0.084 4.134 ( -2.659 0.000 0.000) 2.659 4.157 ( -1.334 0.000 0.000) 1.334 4.202 ( -8.951 0.000 0.000) 8.951 4.220 ( -1.342 0.000 0.000) 1.342 4.336 ( -4.565 0.000 0.000) 4.565 4.407 ( -0.448 0.000 0.000) 0.448 4.418 ( -0.154 0.000 0.000) 0.154 4.517 ( 1.142 0.000 0.000) 1.142 4.590 ( -1.579 0.000 0.000) 1.579 4.599 ( -0.992 0.000 0.000) 0.992 4.636 ( -1.114 0.000 0.000) 1.114 4.640 ( 3.203 0.000 0.000) 3.203 4.656 ( -8.549 0.000 0.000) 8.549 4.766 ( -0.868 0.000 0.000) 0.868 4.845 ( -0.004 0.000 0.000) 0.004 4.909 ( 3.198 0.000 0.000) 3.198 4.949 ( -1.153 0.000 0.000) 1.153 5.013 ( 7.116 0.000 0.000) 7.116 5.060 ( -2.041 0.000 0.000) 2.041 5.220 ( -4.171 0.000 0.000) 4.171 5.222 ( 0.545 0.000 0.000) 0.545 5.274 ( -4.503 0.000 0.000) 4.503 5.292 ( 1.733 0.000 0.000) 1.733 5.391 ( -3.120 0.000 0.000) 3.120 5.468 ( 2.222 0.000 0.000) 2.222 5.479 ( 0.368 0.000 0.000) 0.368 5.526 ( 0.890 0.000 0.000) 0.890 5.609 ( -1.332 0.000 0.000) 1.332 5.657 ( 1.306 0.000 0.000) 1.306 5.663 ( 2.016 0.000 0.000) 2.016 5.700 ( -6.153 0.000 0.000) 6.153 5.841 ( 4.202 0.000 0.000) 4.202 5.903 ( 1.933 0.000 0.000) 1.933 5.945 ( -0.211 0.000 0.000) 0.211 6.002 ( -4.727 0.000 0.000) 4.727 6.019 ( 1.044 0.000 0.000) 1.044 6.037 ( 1.043 0.000 0.000) 1.043 6.096 ( 1.077 0.000 0.000) 1.077 6.101 ( 3.800 0.000 0.000) 3.800 6.111 ( 1.064 0.000 0.000) 1.064 6.209 ( -1.427 0.000 0.000) 1.427 6.260 ( 5.650 0.000 0.000) 5.650 6.335 ( -1.300 0.000 0.000) 1.300 6.363 ( 12.006 0.000 0.000) 12.006 6.441 ( 4.974 0.000 0.000) 4.974 6.443 ( 4.658 0.000 0.000) 4.658 6.502 ( -1.292 0.000 0.000) 1.292 6.543 ( 3.141 0.000 0.000) 3.141 6.618 ( -4.018 0.000 0.000) 4.018 6.700 ( -5.317 0.000 0.000) 5.317 6.733 ( -1.326 0.000 0.000) 1.326 6.758 ( -0.648 0.000 0.000) 0.648 6.984 ( -7.554 0.000 0.000) 7.554 7.186 ( 5.472 0.000 0.000) 5.472 7.461 ( -7.078 0.000 0.000) 7.078 7.495 ( 1.516 0.000 0.000) 1.516 7.577 ( -1.074 0.000 0.000) 1.074 8.602 ( 2.258 0.000 0.000) 2.258 8.635 ( 2.027 0.000 0.000) 2.027 8.791 ( 3.055 0.000 0.000) 3.055 8.858 ( -2.395 0.000 0.000) 2.395 8.906 ( -2.363 0.000 0.000) 2.363 8.931 ( -2.807 0.000 0.000) 2.807 9.121 ( 6.175 0.000 0.000) 6.175 9.295 ( 2.974 0.000 0.000) 2.974 9.450 ( -4.697 0.000 0.000) 4.697 9.571 ( -10.206 0.000 0.000) 10.206 9.657 ( -1.718 0.000 0.000) 1.718 9.788 ( -2.629 0.000 0.000) 2.629 10.007 ( 7.938 0.000 0.000) 7.938 10.020 ( 4.328 0.000 0.000) 4.328 10.122 ( 1.342 0.000 0.000) 1.342 10.176 ( -1.252 0.000 0.000) 1.252 10.244 ( 1.262 0.000 0.000) 1.262 10.290 ( 9.413 0.000 0.000) 9.413 10.305 ( -2.484 0.000 0.000) 2.484 10.425 ( 2.111 0.000 0.000) 2.111 10.495 ( -2.955 0.000 0.000) 2.955 10.715 ( -3.190 0.000 0.000) 3.190 10.784 ( 1.184 0.000 0.000) 1.184 10.904 ( 5.615 0.000 0.000) 5.615 10.919 ( -7.984 0.000 0.000) 7.984 11.084 ( 4.919 0.000 0.000) 4.919 11.157 ( -4.860 0.000 0.000) 4.860 11.350 ( -9.700 0.000 0.000) 9.700 11.544 ( 2.309 0.000 0.000) 2.309 11.604 ( -0.368 0.000 0.000) 0.368 11.631 ( 0.554 0.000 0.000) 0.554 11.675 ( 2.541 0.000 0.000) 2.541 11.794 ( 1.894 0.000 0.000) 1.894 11.975 ( -2.701 0.000 0.000) 2.701 11.979 ( 3.312 0.000 0.000) 3.312 12.022 ( -0.553 0.000 0.000) 0.553 12.115 ( 1.693 0.000 0.000) 1.693 12.292 ( -7.393 0.000 0.000) 7.393 12.665 ( 5.975 0.000 0.000) 5.975 12.798 ( -1.336 0.000 0.000) 1.336 19.118 ( 0.045 0.000 0.000) 0.045 19.120 ( -0.040 0.000 0.000) 0.040 19.404 ( 0.224 0.000 0.000) 0.224 19.414 ( -0.192 0.000 0.000) 0.192 19.883 ( 2.183 0.000 0.000) 2.183 19.998 ( -3.418 0.000 0.000) 3.418 20.104 ( 1.618 0.000 0.000) 1.618 20.150 ( -0.811 0.000 0.000) 0.811 20.254 ( -0.380 0.000 0.000) 0.380 20.263 ( -0.954 0.000 0.000) 0.954 20.310 ( 1.211 0.000 0.000) 1.211 20.321 ( 0.480 0.000 0.000) 0.480 20.671 ( 0.821 0.000 0.000) 0.821 20.711 ( -1.022 0.000 0.000) 1.022 21.026 ( 3.355 0.000 0.000) 3.355 21.181 ( -3.956 0.000 0.000) 3.956 21.386 ( 1.926 0.000 0.000) 1.926 21.446 ( -1.030 0.000 0.000) 1.030 21.807 ( 2.181 0.000 0.000) 2.181 21.828 ( 1.725 0.000 0.000) 1.725 21.900 ( -1.546 0.000 0.000) 1.546 21.919 ( -1.532 0.000 0.000) 1.532 22.011 ( 0.939 0.000 0.000) 0.939 22.084 ( -1.753 0.000 0.000) 1.753 22.217 ( 0.736 0.000 0.000) 0.736 22.243 ( -0.581 0.000 0.000) 0.581 22.405 ( 1.453 0.000 0.000) 1.453 22.476 ( -1.904 0.000 0.000) 1.904 22.666 ( 6.374 0.000 0.000) 6.374 22.998 ( -10.790 0.000 0.000) 10.790 23.328 ( 7.205 0.000 0.000) 7.205 23.494 ( -2.318 0.000 0.000) 2.318 ======================= Grid point 2 (3/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -18.572 0.000 0.000) 18.572 0.895 ( 18.572 0.000 0.000) 18.572 1.012 ( -19.549 0.000 0.000) 19.549 1.012 ( 19.549 0.000 0.000) 19.549 1.759 ( -0.316 0.000 0.000) 0.316 1.759 ( 0.316 0.000 0.000) 0.316 1.859 ( -45.694 0.000 0.000) 45.694 1.859 ( 45.694 0.000 0.000) 45.694 2.089 ( -0.259 0.000 0.000) 0.259 2.089 ( 0.259 0.000 0.000) 0.259 2.386 ( -12.510 0.000 0.000) 12.510 2.386 ( 12.510 0.000 0.000) 12.510 2.513 ( -8.273 0.000 0.000) 8.273 2.513 ( 8.273 0.000 0.000) 8.273 2.552 ( -5.723 0.000 0.000) 5.723 2.552 ( 5.723 0.000 0.000) 5.723 2.669 ( -4.490 0.000 0.000) 4.490 2.669 ( 4.490 0.000 0.000) 4.490 2.843 ( -10.011 0.000 0.000) 10.011 2.843 ( 10.011 0.000 0.000) 10.011 2.918 ( -10.797 0.000 0.000) 10.797 2.918 ( 10.797 0.000 0.000) 10.797 2.994 ( -4.218 0.000 0.000) 4.218 2.994 ( 4.218 0.000 0.000) 4.218 3.037 ( -5.197 0.000 0.000) 5.197 3.037 ( 5.197 0.000 0.000) 5.197 3.073 ( -14.298 0.000 0.000) 14.298 3.073 ( 14.298 0.000 0.000) 14.298 3.520 ( -3.069 0.000 0.000) 3.069 3.520 ( 3.069 0.000 0.000) 3.069 3.659 ( -7.951 0.000 0.000) 7.951 3.659 ( 7.951 0.000 0.000) 7.951 3.831 ( -0.550 0.000 0.000) 0.550 3.831 ( 0.550 0.000 0.000) 0.550 4.011 ( -3.166 0.000 0.000) 3.166 4.011 ( 3.166 0.000 0.000) 3.166 4.051 ( -0.014 0.000 0.000) 0.014 4.051 ( 0.014 0.000 0.000) 0.014 4.121 ( -0.876 0.000 0.000) 0.876 4.121 ( 0.876 0.000 0.000) 0.876 4.168 ( -10.630 0.000 0.000) 10.630 4.168 ( 10.630 0.000 0.000) 10.630 4.192 ( -2.939 0.000 0.000) 2.939 4.192 ( 2.939 0.000 0.000) 2.939 4.383 ( -0.810 0.000 0.000) 0.810 4.383 ( 0.810 0.000 0.000) 0.810 4.563 ( -2.496 0.000 0.000) 2.496 4.563 ( 2.496 0.000 0.000) 2.496 4.603 ( -0.645 0.000 0.000) 0.645 4.603 ( 0.645 0.000 0.000) 0.645 4.628 ( -2.680 0.000 0.000) 2.680 4.628 ( 2.680 0.000 0.000) 2.680 4.822 ( -4.287 0.000 0.000) 4.287 4.822 ( 4.287 0.000 0.000) 4.287 4.925 ( -0.653 0.000 0.000) 0.653 4.925 ( 0.653 0.000 0.000) 0.653 5.085 ( -1.149 0.000 0.000) 1.149 5.085 ( 1.149 0.000 0.000) 1.149 5.199 ( -2.010 0.000 0.000) 2.010 5.199 ( 2.010 0.000 0.000) 2.010 5.222 ( -1.771 0.000 0.000) 1.771 5.222 ( 1.771 0.000 0.000) 1.771 5.461 ( -2.956 0.000 0.000) 2.956 5.461 ( 2.956 0.000 0.000) 2.956 5.543 ( -4.203 0.000 0.000) 4.203 5.543 ( 4.203 0.000 0.000) 4.203 5.578 ( -1.613 0.000 0.000) 1.613 5.578 ( 1.613 0.000 0.000) 1.613 5.677 ( -0.625 0.000 0.000) 0.625 5.677 ( 0.625 0.000 0.000) 0.625 5.921 ( -3.374 0.000 0.000) 3.374 5.921 ( 3.374 0.000 0.000) 3.374 5.941 ( -2.506 0.000 0.000) 2.506 5.941 ( 2.506 0.000 0.000) 2.506 6.030 ( -1.050 0.000 0.000) 1.050 6.030 ( 1.050 0.000 0.000) 1.050 6.114 ( -0.551 0.000 0.000) 0.551 6.114 ( 0.551 0.000 0.000) 0.551 6.167 ( -3.339 0.000 0.000) 3.339 6.167 ( 3.339 0.000 0.000) 3.339 6.299 ( -1.596 0.000 0.000) 1.596 6.299 ( 1.596 0.000 0.000) 1.596 6.486 ( -1.699 0.000 0.000) 1.699 6.486 ( 1.699 0.000 0.000) 1.699 6.541 ( -0.293 0.000 0.000) 0.293 6.541 ( 0.293 0.000 0.000) 0.293 6.577 ( -5.957 0.000 0.000) 5.957 6.577 ( 5.957 0.000 0.000) 5.957 6.686 ( -7.060 0.000 0.000) 7.060 6.686 ( 7.060 0.000 0.000) 7.060 6.795 ( -9.253 0.000 0.000) 9.253 6.795 ( 9.253 0.000 0.000) 9.253 7.316 ( -8.638 0.000 0.000) 8.638 7.316 ( 8.638 0.000 0.000) 8.638 7.538 ( -2.905 0.000 0.000) 2.905 7.538 ( 2.905 0.000 0.000) 2.905 8.643 ( -1.602 0.000 0.000) 1.602 8.643 ( 1.602 0.000 0.000) 1.602 8.842 ( -0.602 0.000 0.000) 0.602 8.842 ( 0.602 0.000 0.000) 0.602 8.875 ( -1.637 0.000 0.000) 1.637 8.875 ( 1.637 0.000 0.000) 1.637 9.265 ( -9.008 0.000 0.000) 9.008 9.265 ( 9.008 0.000 0.000) 9.008 9.416 ( -6.247 0.000 0.000) 6.247 9.416 ( 6.247 0.000 0.000) 6.247 9.711 ( -5.200 0.000 0.000) 5.200 9.711 ( 5.200 0.000 0.000) 5.200 10.094 ( -4.031 0.000 0.000) 4.031 10.094 ( 4.031 0.000 0.000) 4.031 10.129 ( -4.740 0.000 0.000) 4.740 10.129 ( 4.740 0.000 0.000) 4.740 10.261 ( -1.939 0.000 0.000) 1.939 10.261 ( 1.939 0.000 0.000) 1.939 10.423 ( -5.117 0.000 0.000) 5.117 10.423 ( 5.117 0.000 0.000) 5.117 10.574 ( -12.051 0.000 0.000) 12.051 10.574 ( 12.051 0.000 0.000) 12.051 10.813 ( -3.038 0.000 0.000) 3.038 10.813 ( 3.038 0.000 0.000) 3.038 11.040 ( -8.280 0.000 0.000) 8.280 11.040 ( 8.280 0.000 0.000) 8.280 11.193 ( -7.591 0.000 0.000) 7.591 11.193 ( 7.591 0.000 0.000) 7.591 11.584 ( -1.882 0.000 0.000) 1.882 11.584 ( 1.882 0.000 0.000) 1.882 11.655 ( -2.026 0.000 0.000) 2.026 11.655 ( 2.026 0.000 0.000) 2.026 11.895 ( -6.274 0.000 0.000) 6.274 11.895 ( 6.274 0.000 0.000) 6.274 12.010 ( -0.813 0.000 0.000) 0.813 12.010 ( 0.813 0.000 0.000) 0.813 12.176 ( -5.242 0.000 0.000) 5.242 12.176 ( 5.242 0.000 0.000) 5.242 12.754 ( -3.817 0.000 0.000) 3.817 12.754 ( 3.817 0.000 0.000) 3.817 19.119 ( -0.060 0.000 0.000) 0.060 19.119 ( 0.060 0.000 0.000) 0.060 19.409 ( -0.292 0.000 0.000) 0.292 19.409 ( 0.292 0.000 0.000) 0.292 19.935 ( -3.513 0.000 0.000) 3.513 19.935 ( 3.513 0.000 0.000) 3.513 20.130 ( -1.334 0.000 0.000) 1.334 20.130 ( 1.334 0.000 0.000) 1.334 20.252 ( -0.237 0.000 0.000) 0.237 20.252 ( 0.237 0.000 0.000) 0.237 20.324 ( -0.296 0.000 0.000) 0.296 20.324 ( 0.296 0.000 0.000) 0.296 20.690 ( -1.225 0.000 0.000) 1.225 20.690 ( 1.225 0.000 0.000) 1.225 21.100 ( -4.782 0.000 0.000) 4.782 21.100 ( 4.782 0.000 0.000) 4.782 21.420 ( -1.816 0.000 0.000) 1.816 21.420 ( 1.816 0.000 0.000) 1.816 21.848 ( -1.462 0.000 0.000) 1.462 21.848 ( 1.462 0.000 0.000) 1.462 21.882 ( -1.518 0.000 0.000) 1.518 21.882 ( 1.518 0.000 0.000) 1.518 22.044 ( -2.432 0.000 0.000) 2.432 22.044 ( 2.432 0.000 0.000) 2.432 22.231 ( -0.778 0.000 0.000) 0.778 22.231 ( 0.778 0.000 0.000) 0.778 22.438 ( -2.191 0.000 0.000) 2.191 22.438 ( 2.191 0.000 0.000) 2.191 22.813 ( -9.913 0.000 0.000) 9.913 22.813 ( 9.913 0.000 0.000) 9.913 23.433 ( -4.707 0.000 0.000) 4.707 23.433 ( 4.707 0.000 0.000) 4.707 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.000 28.370 0.000) 28.370 0.557 ( 0.000 28.912 0.000) 28.912 0.971 ( 0.000 46.242 0.000) 46.242 1.633 ( 0.000 -2.994 0.000) 2.994 1.660 ( 0.000 -0.337 0.000) 0.337 1.765 ( 0.000 4.952 0.000) 4.952 1.869 ( 0.000 6.834 0.000) 6.834 1.946 ( 0.000 10.548 0.000) 10.548 2.009 ( 0.000 3.363 0.000) 3.363 2.089 ( 0.000 8.115 0.000) 8.115 2.157 ( 0.000 1.415 0.000) 1.415 2.313 ( 0.000 8.684 0.000) 8.684 2.369 ( 0.000 2.196 0.000) 2.196 2.447 ( 0.000 -0.046 0.000) 0.046 2.510 ( 0.000 4.638 0.000) 4.638 2.582 ( 0.000 -0.443 0.000) 0.443 2.761 ( 0.000 1.160 0.000) 1.160 2.773 ( 0.000 -4.430 0.000) 4.430 2.807 ( 0.000 2.338 0.000) 2.338 2.843 ( 0.000 6.945 0.000) 6.945 2.914 ( 0.000 -3.154 0.000) 3.154 2.989 ( 0.000 -3.801 0.000) 3.801 3.047 ( 0.000 4.803 0.000) 4.803 3.198 ( 0.000 4.622 0.000) 4.622 3.226 ( 0.000 -2.414 0.000) 2.414 3.265 ( 0.000 -1.522 0.000) 1.522 3.281 ( 0.000 6.695 0.000) 6.695 3.384 ( 0.000 3.749 0.000) 3.749 3.520 ( 0.000 1.052 0.000) 1.052 3.547 ( 0.000 2.578 0.000) 2.578 3.622 ( 0.000 -2.120 0.000) 2.120 3.636 ( 0.000 -0.123 0.000) 0.123 3.687 ( 0.000 -1.880 0.000) 1.880 3.794 ( 0.000 -10.810 0.000) 10.810 3.795 ( 0.000 3.835 0.000) 3.835 3.836 ( 0.000 1.658 0.000) 1.658 3.950 ( 0.000 -10.885 0.000) 10.885 4.004 ( 0.000 -3.916 0.000) 3.916 4.099 ( 0.000 -1.839 0.000) 1.839 4.171 ( 0.000 -4.642 0.000) 4.642 4.180 ( 0.000 1.909 0.000) 1.909 4.245 ( 0.000 -2.774 0.000) 2.774 4.248 ( 0.000 -6.391 0.000) 6.391 4.328 ( 0.000 -3.213 0.000) 3.213 4.391 ( 0.000 2.844 0.000) 2.844 4.401 ( 0.000 -0.153 0.000) 0.153 4.521 ( 0.000 -0.245 0.000) 0.245 4.550 ( 0.000 -1.814 0.000) 1.814 4.633 ( 0.000 -1.230 0.000) 1.230 4.724 ( 0.000 0.770 0.000) 0.770 4.780 ( 0.000 -3.908 0.000) 3.908 4.782 ( 0.000 6.755 0.000) 6.755 4.836 ( 0.000 0.858 0.000) 0.858 4.876 ( 0.000 3.922 0.000) 3.922 4.929 ( 0.000 2.038 0.000) 2.038 5.003 ( 0.000 5.456 0.000) 5.456 5.037 ( 0.000 8.852 0.000) 8.852 5.087 ( 0.000 -0.284 0.000) 0.284 5.142 ( 0.000 0.072 0.000) 0.072 5.190 ( 0.000 0.872 0.000) 0.872 5.276 ( 0.000 -3.162 0.000) 3.162 5.288 ( 0.000 1.415 0.000) 1.415 5.394 ( 0.000 -0.723 0.000) 0.723 5.521 ( 0.000 -4.469 0.000) 4.469 5.532 ( 0.000 2.371 0.000) 2.371 5.558 ( 0.000 -0.823 0.000) 0.823 5.596 ( 0.000 -1.073 0.000) 1.073 5.620 ( 0.000 -1.259 0.000) 1.259 5.699 ( 0.000 1.332 0.000) 1.332 5.738 ( 0.000 7.635 0.000) 7.635 5.779 ( 0.000 -4.172 0.000) 4.172 5.805 ( 0.000 4.173 0.000) 4.173 5.853 ( 0.000 -9.421 0.000) 9.421 5.914 ( 0.000 -5.938 0.000) 5.938 5.978 ( 0.000 -1.410 0.000) 1.410 6.042 ( 0.000 -3.321 0.000) 3.321 6.077 ( 0.000 1.050 0.000) 1.050 6.099 ( 0.000 4.610 0.000) 4.610 6.155 ( 0.000 1.319 0.000) 1.319 6.196 ( 0.000 -4.039 0.000) 4.039 6.208 ( 0.000 4.933 0.000) 4.933 6.322 ( 0.000 -1.583 0.000) 1.583 6.362 ( 0.000 4.183 0.000) 4.183 6.430 ( 0.000 3.916 0.000) 3.916 6.449 ( 0.000 -3.566 0.000) 3.566 6.479 ( 0.000 7.657 0.000) 7.657 6.610 ( 0.000 3.463 0.000) 3.463 6.669 ( 0.000 1.244 0.000) 1.244 6.707 ( 0.000 -2.337 0.000) 2.337 6.756 ( 0.000 0.357 0.000) 0.357 6.798 ( 0.000 2.260 0.000) 2.260 6.981 ( 0.000 -4.795 0.000) 4.795 7.172 ( 0.000 3.671 0.000) 3.671 7.371 ( 0.000 -1.358 0.000) 1.358 7.514 ( 0.000 -2.046 0.000) 2.046 7.569 ( 0.000 -0.749 0.000) 0.749 8.522 ( 0.000 -4.912 0.000) 4.912 8.734 ( 0.000 6.852 0.000) 6.852 8.752 ( 0.000 -0.852 0.000) 0.852 8.927 ( 0.000 4.671 0.000) 4.671 8.961 ( 0.000 2.850 0.000) 2.850 9.006 ( 0.000 3.997 0.000) 3.997 9.112 ( 0.000 4.994 0.000) 4.994 9.204 ( 0.000 -0.541 0.000) 0.541 9.467 ( 0.000 0.086 0.000) 0.086 9.656 ( 0.000 -5.185 0.000) 5.185 9.661 ( 0.000 -5.863 0.000) 5.863 9.720 ( 0.000 -1.428 0.000) 1.428 9.834 ( 0.000 2.447 0.000) 2.447 9.904 ( 0.000 1.170 0.000) 1.170 10.047 ( 0.000 -4.618 0.000) 4.618 10.163 ( 0.000 -1.081 0.000) 1.081 10.233 ( 0.000 -1.484 0.000) 1.484 10.303 ( 0.000 -5.899 0.000) 5.899 10.372 ( 0.000 -2.766 0.000) 2.766 10.418 ( 0.000 0.581 0.000) 0.581 10.476 ( 0.000 -0.020 0.000) 0.020 10.708 ( 0.000 -3.280 0.000) 3.280 10.735 ( 0.000 -1.816 0.000) 1.816 10.816 ( 0.000 -2.587 0.000) 2.587 11.018 ( 0.000 1.095 0.000) 1.095 11.051 ( 0.000 5.432 0.000) 5.432 11.233 ( 0.000 2.057 0.000) 2.057 11.503 ( 0.000 -0.703 0.000) 0.703 11.554 ( 0.000 4.505 0.000) 4.505 11.566 ( 0.000 0.979 0.000) 0.979 11.648 ( 0.000 2.231 0.000) 2.231 11.663 ( 0.000 7.198 0.000) 7.198 11.804 ( 0.000 -1.657 0.000) 1.657 11.988 ( 0.000 2.170 0.000) 2.170 12.044 ( 0.000 -0.547 0.000) 0.547 12.058 ( 0.000 -0.570 0.000) 0.570 12.302 ( 0.000 -0.900 0.000) 0.900 12.333 ( 0.000 0.330 0.000) 0.330 12.568 ( 0.000 -2.231 0.000) 2.231 12.621 ( 0.000 -1.291 0.000) 1.291 19.135 ( 0.000 1.420 0.000) 1.420 19.161 ( 0.000 0.873 0.000) 0.873 19.394 ( 0.000 -0.783 0.000) 0.783 19.415 ( 0.000 -0.134 0.000) 0.134 19.882 ( 0.000 1.856 0.000) 1.856 20.013 ( 0.000 -2.898 0.000) 2.898 20.072 ( 0.000 -1.419 0.000) 1.419 20.204 ( 0.000 4.722 0.000) 4.722 20.246 ( 0.000 4.550 0.000) 4.550 20.260 ( 0.000 -1.217 0.000) 1.217 20.376 ( 0.000 5.595 0.000) 5.595 20.544 ( 0.000 -0.140 0.000) 0.140 20.646 ( 0.000 -0.290 0.000) 0.290 20.895 ( 0.000 6.875 0.000) 6.875 20.967 ( 0.000 0.002 0.000) 0.002 21.215 ( 0.000 -0.665 0.000) 0.665 21.402 ( 0.000 -4.306 0.000) 4.306 21.566 ( 0.000 -1.258 0.000) 1.258 21.747 ( 0.000 -5.779 0.000) 5.779 21.772 ( 0.000 -5.055 0.000) 5.055 21.843 ( 0.000 5.124 0.000) 5.124 21.913 ( 0.000 0.903 0.000) 0.903 22.026 ( 0.000 2.154 0.000) 2.154 22.203 ( 0.000 -0.309 0.000) 0.309 22.281 ( 0.000 1.659 0.000) 1.659 22.287 ( 0.000 3.299 0.000) 3.299 22.455 ( 0.000 0.897 0.000) 0.897 22.515 ( 0.000 1.297 0.000) 1.297 22.585 ( 0.000 -2.030 0.000) 2.030 22.828 ( 0.000 -0.659 0.000) 0.659 23.145 ( 0.000 -4.491 0.000) 4.491 23.231 ( 0.000 -4.683 0.000) 4.683 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.25 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 15.977 22.157 0.000) 27.316 0.850 ( 21.209 21.852 0.000) 30.452 1.288 ( 33.214 28.069 0.000) 43.486 1.427 ( -17.549 9.539 0.000) 19.974 1.537 ( -15.572 6.930 0.000) 17.045 1.695 ( 1.500 -0.836 0.000) 1.717 1.791 ( -5.988 4.634 0.000) 7.572 2.082 ( 8.210 2.499 0.000) 8.582 2.132 ( 11.753 6.743 0.000) 13.550 2.198 ( 5.357 6.129 0.000) 8.140 2.325 ( 11.329 3.596 0.000) 11.886 2.356 ( 6.011 3.724 0.000) 7.071 2.464 ( 8.739 0.127 0.000) 8.740 2.501 ( 4.787 2.629 0.000) 5.461 2.557 ( 0.540 -0.943 0.000) 1.086 2.643 ( -0.629 3.883 0.000) 3.934 2.676 ( -3.497 3.238 0.000) 4.766 2.737 ( -2.564 -0.520 0.000) 2.616 2.791 ( -3.171 4.276 0.000) 5.324 2.800 ( 0.361 -1.238 0.000) 1.290 2.941 ( -0.397 0.538 0.000) 0.669 2.957 ( -3.786 2.775 0.000) 4.694 3.012 ( -1.363 2.943 0.000) 3.243 3.061 ( -13.471 0.452 0.000) 13.479 3.102 ( -12.072 5.884 0.000) 13.430 3.148 ( -6.754 0.907 0.000) 6.815 3.258 ( -10.432 1.847 0.000) 10.594 3.277 ( -5.211 1.109 0.000) 5.328 3.429 ( 2.812 2.828 0.000) 3.988 3.520 ( 0.556 -1.188 0.000) 1.312 3.579 ( 0.797 1.421 0.000) 1.629 3.699 ( -0.704 -4.448 0.000) 4.503 3.739 ( 5.634 -4.731 0.000) 7.356 3.817 ( 3.895 -9.076 0.000) 9.877 3.851 ( -0.300 -2.415 0.000) 2.434 3.930 ( 3.019 -6.125 0.000) 6.828 3.974 ( 0.580 -5.739 0.000) 5.769 4.026 ( -0.370 2.341 0.000) 2.371 4.060 ( 1.139 -3.915 0.000) 4.077 4.137 ( -7.214 -4.757 0.000) 8.641 4.170 ( -1.951 -3.828 0.000) 4.296 4.211 ( -0.371 1.644 0.000) 1.685 4.230 ( -1.661 1.834 0.000) 2.474 4.296 ( -2.594 -2.854 0.000) 3.857 4.390 ( 1.403 0.968 0.000) 1.705 4.469 ( -2.610 1.702 0.000) 3.116 4.505 ( 2.779 -0.794 0.000) 2.890 4.558 ( 5.618 -1.785 0.000) 5.895 4.618 ( -0.151 0.721 0.000) 0.737 4.663 ( -4.075 2.523 0.000) 4.792 4.692 ( -9.215 2.378 0.000) 9.517 4.701 ( -6.072 4.313 0.000) 7.448 4.835 ( -2.565 5.411 0.000) 5.989 4.891 ( 0.670 3.790 0.000) 3.848 4.942 ( 3.147 4.234 0.000) 5.275 4.978 ( -1.579 2.555 0.000) 3.003 5.019 ( 3.044 0.567 0.000) 3.097 5.067 ( 2.342 -0.099 0.000) 2.344 5.155 ( -4.408 1.157 0.000) 4.557 5.207 ( 1.362 -2.098 0.000) 2.502 5.257 ( -2.021 2.373 0.000) 3.117 5.323 ( -5.545 -0.079 0.000) 5.545 5.391 ( 2.732 -1.810 0.000) 3.277 5.448 ( 2.413 -2.804 0.000) 3.699 5.503 ( 1.095 1.497 0.000) 1.855 5.583 ( -1.356 3.560 0.000) 3.810 5.619 ( 1.693 -2.222 0.000) 2.793 5.649 ( -0.958 1.677 0.000) 1.932 5.687 ( 0.223 1.152 0.000) 1.174 5.697 ( -5.260 0.356 0.000) 5.272 5.803 ( 3.617 -5.386 0.000) 6.488 5.838 ( 3.498 -1.621 0.000) 3.855 5.897 ( 2.443 -4.448 0.000) 5.075 5.980 ( 2.584 -3.045 0.000) 3.993 6.006 ( -3.699 0.376 0.000) 3.718 6.011 ( 1.783 -2.642 0.000) 3.187 6.063 ( 0.409 -0.901 0.000) 0.989 6.125 ( 1.168 1.218 0.000) 1.687 6.181 ( -0.831 0.052 0.000) 0.833 6.202 ( -0.006 4.838 0.000) 4.838 6.279 ( 10.247 -1.200 0.000) 10.317 6.323 ( -0.512 2.007 0.000) 2.071 6.372 ( 4.407 0.238 0.000) 4.413 6.433 ( 1.557 1.648 0.000) 2.267 6.480 ( 3.191 -1.164 0.000) 3.397 6.546 ( 4.065 5.549 0.000) 6.879 6.565 ( -0.914 2.408 0.000) 2.576 6.626 ( -3.472 1.478 0.000) 3.773 6.711 ( -1.692 0.823 0.000) 1.882 6.728 ( -2.049 -0.187 0.000) 2.057 6.811 ( -0.552 3.631 0.000) 3.672 6.947 ( -5.422 -3.956 0.000) 6.712 7.210 ( 4.610 2.656 0.000) 5.320 7.439 ( 2.228 -2.896 0.000) 3.654 7.455 ( -3.413 -1.175 0.000) 3.610 7.565 ( -1.332 -1.259 0.000) 1.833 8.542 ( 3.259 -3.445 0.000) 4.742 8.697 ( -2.848 2.148 0.000) 3.567 8.809 ( 4.037 2.454 0.000) 4.724 8.917 ( -1.022 4.875 0.000) 4.981 8.941 ( -2.131 2.981 0.000) 3.664 8.971 ( -2.917 4.059 0.000) 4.999 9.152 ( 5.140 3.186 0.000) 6.047 9.288 ( 6.712 -0.251 0.000) 6.717 9.439 ( -6.315 -0.207 0.000) 6.318 9.559 ( -5.286 -1.758 0.000) 5.570 9.658 ( -3.075 0.262 0.000) 3.086 9.792 ( 0.060 -2.556 0.000) 2.557 9.822 ( 7.252 -6.735 0.000) 9.896 9.975 ( 5.957 -3.977 0.000) 7.162 10.075 ( 2.002 -3.662 0.000) 4.174 10.218 ( 0.179 -2.277 0.000) 2.284 10.229 ( -5.352 -2.561 0.000) 5.933 10.289 ( 6.003 0.626 0.000) 6.036 10.310 ( -4.284 1.309 0.000) 4.479 10.409 ( 3.581 -4.413 0.000) 5.683 10.483 ( -0.730 -0.207 0.000) 0.759 10.663 ( -2.425 -3.701 0.000) 4.425 10.771 ( -2.002 -0.600 0.000) 2.090 10.825 ( 3.327 -4.241 0.000) 5.391 10.947 ( -4.530 1.486 0.000) 4.768 11.115 ( 4.066 4.044 0.000) 5.735 11.201 ( -2.801 2.701 0.000) 3.891 11.384 ( -8.496 3.280 0.000) 9.107 11.583 ( 2.628 -0.969 0.000) 2.801 11.602 ( 1.399 4.333 0.000) 4.553 11.645 ( -0.291 1.908 0.000) 1.931 11.708 ( -0.369 2.798 0.000) 2.823 11.808 ( 4.219 0.943 0.000) 4.323 11.978 ( -1.500 1.353 0.000) 2.020 12.049 ( -0.181 3.175 0.000) 3.180 12.052 ( -0.183 -1.495 0.000) 1.506 12.174 ( -4.195 7.057 0.000) 8.210 12.277 ( -6.371 -1.345 0.000) 6.511 12.633 ( 5.085 -3.142 0.000) 5.977 12.698 ( 3.083 -6.278 0.000) 6.994 19.135 ( 0.065 1.483 0.000) 1.484 19.147 ( -0.866 1.797 0.000) 1.995 19.398 ( 0.334 -0.702 0.000) 0.777 19.412 ( -0.305 -0.236 0.000) 0.386 19.897 ( 1.581 1.311 0.000) 2.053 19.982 ( -2.660 -1.850 0.000) 3.241 20.100 ( 2.308 -1.134 0.000) 2.572 20.181 ( -2.035 2.613 0.000) 3.312 20.260 ( 0.488 2.150 0.000) 2.204 20.267 ( 0.756 3.024 0.000) 3.117 20.374 ( 1.049 4.859 0.000) 4.971 20.507 ( -4.100 9.472 0.000) 10.321 20.646 ( 0.799 -3.266 0.000) 3.362 20.763 ( -7.411 6.750 0.000) 10.024 21.024 ( 5.222 0.457 0.000) 5.242 21.218 ( -2.743 1.385 0.000) 3.073 21.386 ( -0.455 -2.250 0.000) 2.296 21.447 ( -3.941 1.063 0.000) 4.082 21.765 ( 0.973 -5.507 0.000) 5.592 21.803 ( 0.280 -7.230 0.000) 7.235 21.857 ( 1.751 3.218 0.000) 3.663 21.931 ( -0.207 1.554 0.000) 1.567 22.038 ( 1.986 2.957 0.000) 3.562 22.165 ( -4.355 3.978 0.000) 5.898 22.241 ( -0.032 3.171 0.000) 3.172 22.277 ( -1.003 3.075 0.000) 3.235 22.416 ( 0.618 1.078 0.000) 1.243 22.491 ( -2.221 1.398 0.000) 2.624 22.654 ( 6.154 -1.254 0.000) 6.281 22.933 ( -5.196 -6.304 0.000) 8.169 23.202 ( 9.268 -11.068 0.000) 14.436 23.300 ( 3.518 -9.448 0.000) 10.081 ======================= Grid point 7 (6/45) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -19.993 14.149 0.000) 24.493 1.046 ( 19.993 14.149 0.000) 24.493 1.218 ( -18.686 16.372 0.000) 24.844 1.218 ( 18.686 16.372 0.000) 24.844 1.717 ( -2.033 -2.296 0.000) 3.066 1.717 ( 2.033 -2.296 0.000) 3.066 1.995 ( -34.301 13.848 0.000) 36.991 1.995 ( 34.301 13.848 0.000) 36.991 2.194 ( -4.895 8.636 0.000) 9.926 2.194 ( 4.895 8.636 0.000) 9.926 2.407 ( -10.089 2.117 0.000) 10.308 2.407 ( 10.089 2.117 0.000) 10.308 2.519 ( -5.214 1.550 0.000) 5.439 2.519 ( 5.214 1.550 0.000) 5.439 2.610 ( -4.617 -0.646 0.000) 4.662 2.610 ( 4.617 -0.646 0.000) 4.662 2.679 ( -9.783 7.314 0.000) 12.215 2.679 ( 9.783 7.314 0.000) 12.215 2.850 ( -4.386 -3.993 0.000) 5.931 2.850 ( 4.386 -3.993 0.000) 5.931 2.870 ( -9.245 1.210 0.000) 9.324 2.870 ( 9.245 1.210 0.000) 9.324 3.016 ( -3.188 1.191 0.000) 3.403 3.016 ( 3.188 1.191 0.000) 3.403 3.046 ( -8.496 0.616 0.000) 8.518 3.046 ( 8.496 0.616 0.000) 8.518 3.135 ( -1.953 6.066 0.000) 6.373 3.135 ( 1.953 6.066 0.000) 6.373 3.499 ( -3.507 -0.199 0.000) 3.513 3.499 ( 3.507 -0.199 0.000) 3.513 3.634 ( -2.015 -3.021 0.000) 3.631 3.634 ( 2.015 -3.021 0.000) 3.631 3.826 ( -1.141 -3.973 0.000) 4.133 3.826 ( 1.141 -3.973 0.000) 4.133 3.896 ( -4.224 -7.386 0.000) 8.508 3.896 ( 4.224 -7.386 0.000) 8.508 3.986 ( -1.955 -6.512 0.000) 6.799 3.986 ( 1.955 -6.512 0.000) 6.799 4.105 ( -5.192 -3.785 0.000) 6.425 4.105 ( 5.192 -3.785 0.000) 6.425 4.152 ( -4.168 0.262 0.000) 4.176 4.152 ( 4.168 0.262 0.000) 4.176 4.239 ( -0.934 2.267 0.000) 2.452 4.239 ( 0.934 2.267 0.000) 2.452 4.415 ( -0.529 3.264 0.000) 3.306 4.415 ( 0.529 3.264 0.000) 3.306 4.560 ( -2.825 -0.603 0.000) 2.888 4.560 ( 2.825 -0.603 0.000) 2.888 4.628 ( -0.137 1.772 0.000) 1.778 4.628 ( 0.137 1.772 0.000) 1.778 4.644 ( -0.118 3.674 0.000) 3.676 4.644 ( 0.118 3.674 0.000) 3.676 4.850 ( -3.048 2.004 0.000) 3.647 4.850 ( 3.048 2.004 0.000) 3.647 4.958 ( -0.143 2.519 0.000) 2.523 4.958 ( 0.143 2.519 0.000) 2.523 5.084 ( -1.763 0.978 0.000) 2.016 5.084 ( 1.763 0.978 0.000) 2.016 5.171 ( -2.452 -0.819 0.000) 2.586 5.171 ( 2.452 -0.819 0.000) 2.586 5.231 ( -1.492 1.712 0.000) 2.271 5.231 ( 1.492 1.712 0.000) 2.271 5.465 ( -0.251 -3.581 0.000) 3.589 5.465 ( 0.251 -3.581 0.000) 3.589 5.558 ( -4.027 2.736 0.000) 4.868 5.558 ( 4.027 2.736 0.000) 4.868 5.608 ( -0.919 2.437 0.000) 2.604 5.608 ( 0.919 2.437 0.000) 2.604 5.671 ( -1.167 -0.224 0.000) 1.189 5.671 ( 1.167 -0.224 0.000) 1.189 5.865 ( -1.123 -5.535 0.000) 5.648 5.865 ( 1.123 -5.535 0.000) 5.648 5.939 ( -3.168 -0.388 0.000) 3.191 5.939 ( 3.168 -0.388 0.000) 3.191 6.007 ( -0.243 -1.431 0.000) 1.451 6.007 ( 0.243 -1.431 0.000) 1.451 6.110 ( -3.331 -2.591 0.000) 4.220 6.110 ( 3.331 -2.591 0.000) 4.220 6.187 ( -0.421 3.980 0.000) 4.002 6.187 ( 0.421 3.980 0.000) 4.002 6.318 ( -0.073 1.327 0.000) 1.329 6.318 ( 0.073 1.327 0.000) 1.329 6.455 ( -0.641 -0.930 0.000) 1.130 6.455 ( 0.641 -0.930 0.000) 1.130 6.561 ( -1.964 1.491 0.000) 2.466 6.561 ( 1.964 1.491 0.000) 2.466 6.623 ( -1.036 0.860 0.000) 1.346 6.623 ( 1.036 0.860 0.000) 1.346 6.677 ( -2.358 1.009 0.000) 2.565 6.677 ( 2.358 1.009 0.000) 2.565 6.819 ( -3.729 2.321 0.000) 4.392 6.819 ( 3.729 2.321 0.000) 4.392 7.323 ( -7.273 0.774 0.000) 7.314 7.323 ( 7.273 0.774 0.000) 7.314 7.519 ( -2.560 -1.733 0.000) 3.091 7.519 ( 2.560 -1.733 0.000) 3.091 8.624 ( -5.164 -1.619 0.000) 5.412 8.624 ( 5.164 -1.619 0.000) 5.412 8.880 ( -3.147 3.254 0.000) 4.526 8.880 ( 3.147 3.254 0.000) 4.526 8.927 ( -0.196 4.550 0.000) 4.554 8.927 ( 0.196 4.550 0.000) 4.554 9.282 ( -7.070 1.423 0.000) 7.211 9.282 ( 7.070 1.423 0.000) 7.211 9.423 ( -8.586 1.076 0.000) 8.653 9.423 ( 8.586 1.076 0.000) 8.653 9.708 ( -5.593 -0.367 0.000) 5.605 9.708 ( 5.593 -0.367 0.000) 5.605 9.986 ( -6.696 -8.218 0.000) 10.600 9.986 ( 6.696 -8.218 0.000) 10.600 10.121 ( -3.903 -2.908 0.000) 4.867 10.121 ( 3.903 -2.908 0.000) 4.867 10.239 ( -0.359 -0.943 0.000) 1.009 10.239 ( 0.359 -0.943 0.000) 1.009 10.408 ( -1.730 -2.269 0.000) 2.853 10.408 ( 1.730 -2.269 0.000) 2.853 10.574 ( -6.354 -0.356 0.000) 6.364 10.574 ( 6.354 -0.356 0.000) 6.364 10.765 ( -0.730 -3.090 0.000) 3.175 10.765 ( 0.730 -3.090 0.000) 3.175 11.039 ( -4.616 0.251 0.000) 4.623 11.039 ( 4.616 0.251 0.000) 4.623 11.253 ( -4.396 5.388 0.000) 6.953 11.253 ( 4.396 5.388 0.000) 6.953 11.614 ( -0.105 2.203 0.000) 2.205 11.614 ( 0.105 2.203 0.000) 2.205 11.661 ( -1.603 0.720 0.000) 1.758 11.661 ( 1.603 0.720 0.000) 1.758 11.917 ( -4.272 1.857 0.000) 4.658 11.917 ( 4.272 1.857 0.000) 4.658 12.046 ( -0.154 2.643 0.000) 2.648 12.046 ( 0.154 2.643 0.000) 2.648 12.181 ( -3.760 1.025 0.000) 3.897 12.181 ( 3.760 1.025 0.000) 3.897 12.701 ( -1.080 -4.740 0.000) 4.861 12.701 ( 1.080 -4.740 0.000) 4.861 19.138 ( -0.010 1.682 0.000) 1.682 19.138 ( 0.010 1.682 0.000) 1.682 19.405 ( -0.065 -0.477 0.000) 0.481 19.405 ( 0.065 -0.477 0.000) 0.481 19.934 ( -0.849 -0.118 0.000) 0.857 19.934 ( 0.849 -0.118 0.000) 0.857 20.141 ( -1.464 0.241 0.000) 1.484 20.141 ( 1.464 0.241 0.000) 1.484 20.268 ( -0.057 2.736 0.000) 2.737 20.268 ( 0.057 2.736 0.000) 2.737 20.427 ( -4.082 8.591 0.000) 9.512 20.427 ( 4.082 8.591 0.000) 9.512 20.679 ( -2.299 -0.320 0.000) 2.321 20.679 ( 2.299 -0.320 0.000) 2.321 21.128 ( -4.761 2.116 0.000) 5.210 21.128 ( 4.761 2.116 0.000) 5.210 21.405 ( -0.514 -1.461 0.000) 1.549 21.405 ( 0.514 -1.461 0.000) 1.549 21.787 ( -0.476 -6.244 0.000) 6.262 21.787 ( 0.476 -6.244 0.000) 6.262 21.899 ( -1.557 2.211 0.000) 2.704 21.899 ( 1.557 2.211 0.000) 2.704 22.093 ( -3.652 4.279 0.000) 5.625 22.093 ( 3.652 4.279 0.000) 5.625 22.257 ( -0.622 2.542 0.000) 2.616 22.257 ( 0.622 2.542 0.000) 2.616 22.448 ( -2.421 0.924 0.000) 2.592 22.448 ( 2.421 0.924 0.000) 2.592 22.790 ( -8.721 -2.330 0.000) 9.026 22.790 ( 8.721 -2.330 0.000) 9.026 23.308 ( -2.328 -10.935 0.000) 11.180 23.308 ( 2.328 -10.935 0.000) 11.180 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 25.860 0.000) 25.860 1.085 ( 0.000 26.466 0.000) 26.466 1.408 ( 0.000 0.839 0.000) 0.839 1.560 ( 0.000 -3.662 0.000) 3.662 1.887 ( 0.000 7.384 0.000) 7.384 1.961 ( 0.000 19.488 0.000) 19.488 2.008 ( 0.000 16.380 0.000) 16.380 2.099 ( 0.000 8.061 0.000) 8.061 2.160 ( 0.000 4.249 0.000) 4.249 2.209 ( 0.000 7.939 0.000) 7.939 2.307 ( 0.000 11.251 0.000) 11.251 2.427 ( 0.000 4.679 0.000) 4.679 2.430 ( 0.000 1.414 0.000) 1.414 2.470 ( 0.000 4.412 0.000) 4.412 2.571 ( 0.000 2.606 0.000) 2.606 2.585 ( 0.000 0.727 0.000) 0.727 2.694 ( 0.000 -3.636 0.000) 3.636 2.759 ( 0.000 0.322 0.000) 0.322 2.836 ( 0.000 -5.053 0.000) 5.053 2.922 ( 0.000 -3.539 0.000) 3.539 2.929 ( 0.000 7.686 0.000) 7.686 2.960 ( 0.000 3.911 0.000) 3.911 3.123 ( 0.000 1.417 0.000) 1.417 3.206 ( 0.000 3.066 0.000) 3.066 3.215 ( 0.000 2.232 0.000) 2.232 3.295 ( 0.000 2.079 0.000) 2.079 3.412 ( 0.000 -1.854 0.000) 1.854 3.445 ( 0.000 -8.770 0.000) 8.770 3.449 ( 0.000 -1.565 0.000) 1.565 3.555 ( 0.000 -0.035 0.000) 0.035 3.577 ( 0.000 0.495 0.000) 0.495 3.602 ( 0.000 -5.121 0.000) 5.121 3.648 ( 0.000 -0.468 0.000) 0.468 3.669 ( 0.000 -0.920 0.000) 0.920 3.781 ( 0.000 0.458 0.000) 0.458 3.824 ( 0.000 -3.145 0.000) 3.145 3.894 ( 0.000 -6.200 0.000) 6.200 3.979 ( 0.000 7.534 0.000) 7.534 4.063 ( 0.000 -2.925 0.000) 2.925 4.109 ( 0.000 -4.227 0.000) 4.227 4.144 ( 0.000 1.461 0.000) 1.461 4.151 ( 0.000 -2.625 0.000) 2.625 4.253 ( 0.000 -3.924 0.000) 3.924 4.259 ( 0.000 7.021 0.000) 7.021 4.417 ( 0.000 0.793 0.000) 0.793 4.417 ( 0.000 0.935 0.000) 0.935 4.496 ( 0.000 -2.107 0.000) 2.107 4.551 ( 0.000 1.098 0.000) 1.098 4.602 ( 0.000 -1.501 0.000) 1.501 4.705 ( 0.000 -1.620 0.000) 1.620 4.762 ( 0.000 3.127 0.000) 3.127 4.793 ( 0.000 -4.445 0.000) 4.445 4.894 ( 0.000 3.463 0.000) 3.463 4.975 ( 0.000 2.021 0.000) 2.021 5.004 ( 0.000 7.529 0.000) 7.529 5.043 ( 0.000 1.195 0.000) 1.195 5.081 ( 0.000 -5.286 0.000) 5.286 5.147 ( 0.000 0.829 0.000) 0.829 5.206 ( 0.000 5.796 0.000) 5.796 5.249 ( 0.000 8.260 0.000) 8.260 5.272 ( 0.000 -1.619 0.000) 1.619 5.378 ( 0.000 8.116 0.000) 8.116 5.384 ( 0.000 -6.648 0.000) 6.648 5.404 ( 0.000 1.133 0.000) 1.133 5.523 ( 0.000 -2.612 0.000) 2.612 5.550 ( 0.000 -0.577 0.000) 0.577 5.567 ( 0.000 -3.107 0.000) 3.107 5.574 ( 0.000 -3.513 0.000) 3.513 5.636 ( 0.000 -3.264 0.000) 3.264 5.696 ( 0.000 -3.549 0.000) 3.549 5.760 ( 0.000 -7.411 0.000) 7.411 5.781 ( 0.000 0.897 0.000) 0.897 5.838 ( 0.000 -0.038 0.000) 0.038 5.900 ( 0.000 4.849 0.000) 4.849 5.933 ( 0.000 -3.632 0.000) 3.632 6.004 ( 0.000 1.101 0.000) 1.101 6.083 ( 0.000 -1.290 0.000) 1.290 6.109 ( 0.000 -3.023 0.000) 3.023 6.209 ( 0.000 4.514 0.000) 4.514 6.212 ( 0.000 3.796 0.000) 3.796 6.321 ( 0.000 4.885 0.000) 4.885 6.334 ( 0.000 3.211 0.000) 3.211 6.376 ( 0.000 -1.197 0.000) 1.197 6.453 ( 0.000 3.928 0.000) 3.928 6.514 ( 0.000 4.667 0.000) 4.667 6.587 ( 0.000 0.404 0.000) 0.404 6.647 ( 0.000 -3.115 0.000) 3.115 6.669 ( 0.000 2.653 0.000) 2.653 6.713 ( 0.000 3.531 0.000) 3.531 6.736 ( 0.000 -6.411 0.000) 6.411 6.774 ( 0.000 1.317 0.000) 1.317 6.963 ( 0.000 2.675 0.000) 2.675 7.265 ( 0.000 5.564 0.000) 5.564 7.351 ( 0.000 -0.431 0.000) 0.431 7.479 ( 0.000 -1.170 0.000) 1.170 7.548 ( 0.000 -1.391 0.000) 1.391 8.449 ( 0.000 -2.339 0.000) 2.339 8.731 ( 0.000 -1.364 0.000) 1.364 8.863 ( 0.000 6.253 0.000) 6.253 8.995 ( 0.000 1.185 0.000) 1.185 9.037 ( 0.000 5.093 0.000) 5.093 9.075 ( 0.000 3.059 0.000) 3.059 9.185 ( 0.000 -1.654 0.000) 1.654 9.220 ( 0.000 4.436 0.000) 4.436 9.478 ( 0.000 1.075 0.000) 1.075 9.550 ( 0.000 -5.034 0.000) 5.034 9.564 ( 0.000 -3.003 0.000) 3.003 9.725 ( 0.000 2.106 0.000) 2.106 9.850 ( 0.000 -1.562 0.000) 1.562 9.869 ( 0.000 -7.867 0.000) 7.867 9.959 ( 0.000 -2.089 0.000) 2.089 10.121 ( 0.000 -3.802 0.000) 3.802 10.188 ( 0.000 -2.895 0.000) 2.895 10.195 ( 0.000 -1.794 0.000) 1.794 10.264 ( 0.000 -5.680 0.000) 5.680 10.465 ( 0.000 3.571 0.000) 3.571 10.507 ( 0.000 1.284 0.000) 1.284 10.668 ( 0.000 -4.672 0.000) 4.672 10.691 ( 0.000 2.128 0.000) 2.128 10.788 ( 0.000 -0.767 0.000) 0.767 11.050 ( 0.000 2.573 0.000) 2.573 11.172 ( 0.000 4.376 0.000) 4.376 11.254 ( 0.000 1.403 0.000) 1.403 11.491 ( 0.000 -1.815 0.000) 1.815 11.570 ( 0.000 0.401 0.000) 0.401 11.613 ( 0.000 0.397 0.000) 0.397 11.689 ( 0.000 1.892 0.000) 1.892 11.799 ( 0.000 1.841 0.000) 1.841 11.815 ( 0.000 7.600 0.000) 7.600 11.966 ( 0.000 -4.271 0.000) 4.271 12.047 ( 0.000 3.980 0.000) 3.980 12.128 ( 0.000 4.966 0.000) 4.966 12.284 ( 0.000 -0.509 0.000) 0.509 12.333 ( 0.000 -0.468 0.000) 0.468 12.505 ( 0.000 -4.319 0.000) 4.319 12.591 ( 0.000 -1.793 0.000) 1.793 19.168 ( 0.000 1.923 0.000) 1.923 19.186 ( 0.000 1.817 0.000) 1.817 19.372 ( 0.000 -1.533 0.000) 1.533 19.407 ( 0.000 -0.782 0.000) 0.782 19.925 ( 0.000 2.274 0.000) 2.274 19.966 ( 0.000 -1.652 0.000) 1.652 20.026 ( 0.000 -2.916 0.000) 2.916 20.251 ( 0.000 -0.979 0.000) 0.979 20.322 ( 0.000 7.203 0.000) 7.203 20.352 ( 0.000 5.727 0.000) 5.727 20.495 ( 0.000 -0.543 0.000) 0.543 20.500 ( 0.000 7.094 0.000) 7.094 20.732 ( 0.000 6.035 0.000) 6.035 20.967 ( 0.000 -0.015 0.000) 0.015 21.019 ( 0.000 6.063 0.000) 6.063 21.191 ( 0.000 -2.158 0.000) 2.158 21.303 ( 0.000 -5.439 0.000) 5.439 21.538 ( 0.000 -1.794 0.000) 1.794 21.599 ( 0.000 -9.249 0.000) 9.249 21.640 ( 0.000 -8.124 0.000) 8.124 21.953 ( 0.000 3.047 0.000) 3.047 21.955 ( 0.000 6.307 0.000) 6.307 22.093 ( 0.000 4.734 0.000) 4.734 22.206 ( 0.000 0.705 0.000) 0.705 22.316 ( 0.000 1.878 0.000) 1.878 22.348 ( 0.000 2.751 0.000) 2.751 22.452 ( 0.000 -1.122 0.000) 1.122 22.535 ( 0.000 -3.043 0.000) 3.043 22.567 ( 0.000 3.550 0.000) 3.550 22.805 ( 0.000 -1.824 0.000) 1.824 23.039 ( 0.000 -6.067 0.000) 6.067 23.120 ( 0.000 -6.477 0.000) 6.477 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 8.805 24.163 0.000) 25.718 1.227 ( 13.231 16.944 0.000) 21.498 1.510 ( 4.344 2.900 0.000) 5.223 1.527 ( 2.993 -1.987 0.000) 3.593 1.675 ( -15.144 12.205 0.000) 19.450 2.000 ( -11.436 13.743 0.000) 17.879 2.066 ( 9.272 23.153 0.000) 24.941 2.107 ( 9.376 5.047 0.000) 10.648 2.246 ( 1.802 1.374 0.000) 2.266 2.280 ( 13.897 5.362 0.000) 14.896 2.411 ( 4.970 4.528 0.000) 6.723 2.448 ( 3.853 0.352 0.000) 3.869 2.500 ( 6.490 7.555 0.000) 9.961 2.520 ( 0.808 0.971 0.000) 1.264 2.593 ( 8.555 5.300 0.000) 10.064 2.672 ( 4.307 -1.059 0.000) 4.435 2.685 ( 2.259 0.545 0.000) 2.324 2.758 ( -0.810 -1.503 0.000) 1.707 2.821 ( -1.297 0.549 0.000) 1.409 2.882 ( -5.452 4.108 0.000) 6.827 2.941 ( 1.476 1.105 0.000) 1.843 2.979 ( 1.299 2.078 0.000) 2.450 3.086 ( -9.126 3.985 0.000) 9.958 3.132 ( -3.422 3.428 0.000) 4.844 3.178 ( -5.325 4.596 0.000) 7.034 3.231 ( -5.551 -0.479 0.000) 5.572 3.271 ( -15.940 10.083 0.000) 18.861 3.389 ( -5.471 4.209 0.000) 6.902 3.454 ( 2.347 -6.922 0.000) 7.309 3.482 ( 0.654 -6.295 0.000) 6.329 3.526 ( -2.681 0.642 0.000) 2.757 3.575 ( -3.619 -4.797 0.000) 6.009 3.683 ( 2.957 -8.756 0.000) 9.242 3.717 ( 1.223 1.320 0.000) 1.799 3.773 ( -0.652 -0.082 0.000) 0.657 3.837 ( 0.367 -2.936 0.000) 2.959 3.847 ( -1.071 -4.259 0.000) 4.391 3.963 ( -2.667 -2.982 0.000) 4.001 4.019 ( -8.437 -4.683 0.000) 9.649 4.039 ( -2.012 -5.160 0.000) 5.538 4.154 ( 2.204 1.880 0.000) 2.897 4.182 ( 1.250 -3.475 0.000) 3.693 4.200 ( -2.982 -2.777 0.000) 4.075 4.310 ( -2.282 1.486 0.000) 2.723 4.406 ( 1.565 -0.565 0.000) 1.664 4.463 ( 0.003 0.021 0.000) 0.021 4.499 ( 2.809 1.570 0.000) 3.218 4.575 ( 7.782 1.438 0.000) 7.914 4.646 ( -0.530 2.378 0.000) 2.437 4.707 ( -0.994 1.052 0.000) 1.447 4.726 ( -3.526 2.057 0.000) 4.082 4.770 ( 0.577 4.781 0.000) 4.816 4.902 ( -4.120 -1.936 0.000) 4.552 4.929 ( -0.247 4.801 0.000) 4.808 5.023 ( -0.558 3.236 0.000) 3.284 5.034 ( 4.478 4.031 0.000) 6.025 5.061 ( -2.736 0.895 0.000) 2.878 5.143 ( -2.462 5.402 0.000) 5.937 5.187 ( -0.773 0.657 0.000) 1.015 5.250 ( -2.055 4.114 0.000) 4.598 5.275 ( -1.451 -2.753 0.000) 3.112 5.314 ( -1.781 1.872 0.000) 2.584 5.344 ( 0.875 -1.283 0.000) 1.553 5.381 ( -2.466 -1.523 0.000) 2.898 5.528 ( 0.980 -2.875 0.000) 3.038 5.560 ( 0.677 -4.434 0.000) 4.486 5.601 ( 3.852 1.698 0.000) 4.209 5.640 ( 3.007 -0.202 0.000) 3.014 5.671 ( 0.890 -1.717 0.000) 1.934 5.709 ( 1.615 0.398 0.000) 1.663 5.728 ( -1.154 -0.791 0.000) 1.399 5.822 ( -0.657 -2.759 0.000) 2.836 5.860 ( 1.177 -2.018 0.000) 2.336 5.891 ( 5.017 -5.931 0.000) 7.768 5.967 ( -0.237 0.549 0.000) 0.598 5.990 ( -2.891 0.057 0.000) 2.891 6.077 ( 0.048 0.850 0.000) 0.851 6.106 ( -0.488 -2.198 0.000) 2.251 6.223 ( 1.768 1.549 0.000) 2.350 6.254 ( 3.579 0.488 0.000) 3.612 6.313 ( 0.604 3.699 0.000) 3.747 6.346 ( -0.464 2.498 0.000) 2.541 6.396 ( 3.084 -0.564 0.000) 3.135 6.441 ( 1.568 2.920 0.000) 3.315 6.532 ( 0.314 5.368 0.000) 5.377 6.572 ( -1.969 -0.441 0.000) 2.018 6.633 ( 0.586 -1.040 0.000) 1.194 6.687 ( -1.562 4.253 0.000) 4.531 6.698 ( 0.863 0.339 0.000) 0.927 6.741 ( -0.378 0.414 0.000) 0.560 6.817 ( 3.154 -1.657 0.000) 3.563 6.931 ( -3.365 2.827 0.000) 4.395 7.281 ( 2.311 4.403 0.000) 4.973 7.394 ( 2.763 -1.621 0.000) 3.203 7.445 ( -2.330 0.279 0.000) 2.347 7.537 ( -1.571 -1.485 0.000) 2.161 8.489 ( 4.631 -1.630 0.000) 4.910 8.716 ( -3.876 0.515 0.000) 3.910 8.853 ( 1.382 1.283 0.000) 1.886 8.993 ( -1.927 2.073 0.000) 2.830 9.014 ( -1.067 4.478 0.000) 4.604 9.054 ( -1.811 4.174 0.000) 4.550 9.208 ( 3.445 0.998 0.000) 3.586 9.280 ( 4.710 -0.393 0.000) 4.726 9.463 ( -3.341 2.678 0.000) 4.282 9.554 ( 2.973 1.267 0.000) 3.232 9.609 ( 0.918 -5.580 0.000) 5.655 9.711 ( 0.644 -0.048 0.000) 0.646 9.779 ( -3.897 -5.580 0.000) 6.807 9.877 ( 1.455 -3.120 0.000) 3.443 9.992 ( 1.403 -6.566 0.000) 6.715 10.126 ( -2.476 -6.679 0.000) 7.123 10.189 ( 1.543 -0.064 0.000) 1.544 10.257 ( 1.709 -1.744 0.000) 2.442 10.314 ( 4.161 -1.284 0.000) 4.355 10.410 ( 1.364 3.841 0.000) 4.076 10.452 ( -5.705 -0.952 0.000) 5.784 10.611 ( -0.598 -2.620 0.000) 2.687 10.751 ( -2.803 -0.533 0.000) 2.853 10.796 ( 2.295 0.157 0.000) 2.301 10.994 ( -3.163 3.785 0.000) 4.933 11.165 ( -3.284 -0.519 0.000) 3.325 11.277 ( 3.983 5.838 0.000) 7.068 11.457 ( -5.170 3.739 0.000) 6.380 11.534 ( 1.405 -4.549 0.000) 4.761 11.647 ( 0.928 0.476 0.000) 1.043 11.688 ( -0.982 0.862 0.000) 1.306 11.745 ( -3.884 1.759 0.000) 4.264 11.879 ( 5.842 5.964 0.000) 8.349 11.993 ( 2.184 -1.339 0.000) 2.562 12.037 ( -0.898 2.923 0.000) 3.058 12.129 ( -0.632 4.710 0.000) 4.752 12.247 ( -3.497 -0.951 0.000) 3.624 12.275 ( -3.911 3.068 0.000) 4.971 12.555 ( 3.830 -4.866 0.000) 6.192 12.605 ( 0.968 -3.706 0.000) 3.831 19.169 ( 0.166 1.969 0.000) 1.976 19.181 ( -0.454 1.971 0.000) 2.023 19.377 ( 0.534 -1.434 0.000) 1.531 19.402 ( -0.554 -0.911 0.000) 1.066 19.927 ( 0.258 1.654 0.000) 1.674 19.950 ( -1.108 -1.042 0.000) 1.521 20.059 ( 3.005 -2.767 0.000) 4.085 20.199 ( -4.573 -1.204 0.000) 4.728 20.316 ( 1.369 5.327 0.000) 5.500 20.396 ( -0.975 7.616 0.000) 7.678 20.475 ( 4.438 5.147 0.000) 6.796 20.583 ( 5.441 2.150 0.000) 5.851 20.684 ( -4.480 5.789 0.000) 7.319 20.882 ( -11.232 5.000 0.000) 12.295 21.036 ( 6.448 0.502 0.000) 6.467 21.225 ( -0.607 -0.087 0.000) 0.613 21.315 ( 2.325 -4.429 0.000) 5.002 21.451 ( -5.864 -1.243 0.000) 5.994 21.627 ( 1.138 -8.301 0.000) 8.379 21.647 ( 0.277 -8.583 0.000) 8.587 21.936 ( 0.303 4.470 0.000) 4.480 21.980 ( -0.200 3.654 0.000) 3.660 22.116 ( 2.729 4.634 0.000) 5.378 22.203 ( -0.713 1.343 0.000) 1.521 22.310 ( -0.227 3.282 0.000) 3.290 22.346 ( -0.453 3.496 0.000) 3.525 22.434 ( 0.035 0.483 0.000) 0.484 22.521 ( -2.342 1.309 0.000) 2.683 22.626 ( 5.616 -1.243 0.000) 5.752 22.812 ( -1.519 -5.410 0.000) 5.619 23.043 ( 1.927 -6.460 0.000) 6.741 23.125 ( -0.206 -9.042 0.000) 9.044 ======================= Grid point 12 (9/45) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -10.552 15.935 0.000) 19.112 1.365 ( 10.552 15.935 0.000) 19.112 1.434 ( -7.258 6.952 0.000) 10.050 1.434 ( 7.258 6.952 0.000) 10.050 1.773 ( -13.922 9.789 0.000) 17.019 1.773 ( 13.922 9.789 0.000) 17.019 2.210 ( -5.315 2.949 0.000) 6.078 2.210 ( 5.315 2.949 0.000) 6.078 2.348 ( -11.454 5.161 0.000) 12.563 2.348 ( 11.454 5.161 0.000) 12.563 2.485 ( -1.316 5.138 0.000) 5.304 2.485 ( 1.316 5.138 0.000) 5.304 2.563 ( -1.050 3.795 0.000) 3.938 2.563 ( 1.050 3.795 0.000) 3.938 2.665 ( -10.294 9.151 0.000) 13.774 2.665 ( 10.294 9.151 0.000) 13.774 2.748 ( -1.581 -1.254 0.000) 2.018 2.748 ( 1.581 -1.254 0.000) 2.018 2.845 ( -3.264 2.152 0.000) 3.909 2.845 ( 3.264 2.152 0.000) 3.909 2.916 ( -0.820 4.532 0.000) 4.606 2.916 ( 0.820 4.532 0.000) 4.606 3.031 ( -2.186 1.489 0.000) 2.645 3.031 ( 2.186 1.489 0.000) 2.645 3.098 ( -3.658 4.785 0.000) 6.023 3.098 ( 3.658 4.785 0.000) 6.023 3.277 ( -5.885 8.007 0.000) 9.937 3.277 ( 5.885 8.007 0.000) 9.937 3.491 ( -0.102 -8.532 0.000) 8.533 3.491 ( 0.102 -8.532 0.000) 8.533 3.515 ( -1.833 -2.389 0.000) 3.011 3.515 ( 1.833 -2.389 0.000) 3.011 3.730 ( -0.659 -6.941 0.000) 6.972 3.730 ( 0.659 -6.941 0.000) 6.972 3.784 ( -1.256 -1.581 0.000) 2.019 3.784 ( 1.256 -1.581 0.000) 2.019 3.872 ( -1.987 -2.851 0.000) 3.475 3.872 ( 1.987 -2.851 0.000) 3.475 3.993 ( -1.391 -6.644 0.000) 6.788 3.993 ( 1.391 -6.644 0.000) 6.788 4.169 ( -0.170 0.126 0.000) 0.211 4.169 ( 0.170 0.126 0.000) 0.211 4.234 ( -2.613 -2.120 0.000) 3.365 4.234 ( 2.613 -2.120 0.000) 3.365 4.440 ( -1.641 -2.187 0.000) 2.734 4.440 ( 1.641 -2.187 0.000) 2.734 4.577 ( -2.495 3.684 0.000) 4.450 4.577 ( 2.495 3.684 0.000) 4.450 4.665 ( -0.941 1.730 0.000) 1.970 4.665 ( 0.941 1.730 0.000) 1.970 4.770 ( -0.620 8.210 0.000) 8.234 4.770 ( 0.620 8.210 0.000) 8.234 4.883 ( -1.605 1.639 0.000) 2.294 4.883 ( 1.605 1.639 0.000) 2.294 5.000 ( -0.578 2.979 0.000) 3.035 5.000 ( 0.578 2.979 0.000) 3.035 5.135 ( -0.066 1.116 0.000) 1.118 5.135 ( 0.066 1.116 0.000) 1.118 5.185 ( -2.472 2.587 0.000) 3.578 5.185 ( 2.472 2.587 0.000) 3.578 5.288 ( -1.736 3.330 0.000) 3.755 5.288 ( 1.736 3.330 0.000) 3.755 5.357 ( -1.086 -5.439 0.000) 5.546 5.357 ( 1.086 -5.439 0.000) 5.546 5.551 ( -0.699 -3.935 0.000) 3.997 5.551 ( 0.699 -3.935 0.000) 3.997 5.648 ( -1.785 1.994 0.000) 2.676 5.648 ( 1.785 1.994 0.000) 2.676 5.699 ( -0.718 2.800 0.000) 2.891 5.699 ( 0.718 2.800 0.000) 2.891 5.775 ( -4.294 -3.190 0.000) 5.350 5.775 ( 4.294 -3.190 0.000) 5.350 5.902 ( -2.823 -3.817 0.000) 4.747 5.902 ( 2.823 -3.817 0.000) 4.747 5.972 ( -0.053 -2.137 0.000) 2.138 5.972 ( 0.053 -2.137 0.000) 2.138 6.077 ( -1.367 -0.139 0.000) 1.375 6.077 ( 1.367 -0.139 0.000) 1.375 6.259 ( -1.261 1.990 0.000) 2.356 6.259 ( 1.261 1.990 0.000) 2.356 6.332 ( -0.086 0.521 0.000) 0.528 6.332 ( 0.086 0.521 0.000) 0.528 6.472 ( -0.345 1.577 0.000) 1.614 6.472 ( 0.345 1.577 0.000) 1.614 6.546 ( -1.751 -1.966 0.000) 2.633 6.546 ( 1.751 -1.966 0.000) 2.633 6.638 ( -1.231 3.168 0.000) 3.399 6.638 ( 1.231 3.168 0.000) 3.399 6.726 ( -0.780 1.791 0.000) 1.953 6.726 ( 0.780 1.791 0.000) 1.953 6.867 ( -1.437 2.407 0.000) 2.803 6.867 ( 1.437 2.407 0.000) 2.803 7.346 ( -3.973 1.573 0.000) 4.273 7.346 ( 3.973 1.573 0.000) 4.273 7.488 ( -1.766 -1.103 0.000) 2.082 7.488 ( 1.766 -1.103 0.000) 2.082 8.602 ( -7.475 -0.294 0.000) 7.481 8.602 ( 7.475 -0.294 0.000) 7.481 8.918 ( -4.651 0.337 0.000) 4.663 8.918 ( 4.651 0.337 0.000) 4.663 9.025 ( -0.098 5.057 0.000) 5.058 9.025 ( 0.098 5.057 0.000) 5.058 9.288 ( -2.463 -1.186 0.000) 2.734 9.288 ( 2.463 -1.186 0.000) 2.734 9.486 ( -4.421 5.368 0.000) 6.954 9.486 ( 4.421 5.368 0.000) 6.954 9.668 ( -5.456 -5.198 0.000) 7.536 9.668 ( 5.456 -5.198 0.000) 7.536 9.856 ( -6.678 -4.010 0.000) 7.789 9.856 ( 6.678 -4.010 0.000) 7.789 10.020 ( -4.135 -6.373 0.000) 7.597 10.020 ( 4.135 -6.373 0.000) 7.597 10.257 ( -1.683 2.243 0.000) 2.804 10.257 ( 1.683 2.243 0.000) 2.804 10.335 ( -4.588 -4.000 0.000) 6.087 10.335 ( 4.588 -4.000 0.000) 6.087 10.584 ( -3.862 1.522 0.000) 4.151 10.584 ( 3.862 1.522 0.000) 4.151 10.722 ( -0.987 -1.305 0.000) 1.636 10.722 ( 0.987 -1.305 0.000) 1.636 11.059 ( -2.465 1.475 0.000) 2.872 11.059 ( 2.465 1.475 0.000) 2.872 11.364 ( -2.062 5.566 0.000) 5.935 11.364 ( 2.062 5.566 0.000) 5.935 11.597 ( -4.855 -3.878 0.000) 6.214 11.597 ( 4.855 -3.878 0.000) 6.214 11.698 ( -0.770 2.258 0.000) 2.385 11.698 ( 0.770 2.258 0.000) 2.385 11.977 ( -2.239 4.493 0.000) 5.020 11.977 ( 2.239 4.493 0.000) 5.020 12.072 ( -4.314 0.509 0.000) 4.344 12.072 ( 4.314 0.509 0.000) 4.344 12.227 ( -0.832 3.251 0.000) 3.356 12.227 ( 0.832 3.251 0.000) 3.356 12.604 ( -0.442 -5.071 0.000) 5.090 12.604 ( 0.442 -5.071 0.000) 5.090 19.174 ( -0.014 2.044 0.000) 2.044 19.174 ( 0.014 2.044 0.000) 2.044 19.389 ( -0.107 -1.188 0.000) 1.193 19.389 ( 0.107 -1.188 0.000) 1.193 19.935 ( -0.060 0.290 0.000) 0.296 19.935 ( 0.060 0.290 0.000) 0.296 20.121 ( -3.637 -2.125 0.000) 4.212 20.121 ( 3.637 -2.125 0.000) 4.212 20.354 ( -2.178 5.788 0.000) 6.184 20.354 ( 2.178 5.788 0.000) 6.184 20.587 ( -4.369 7.635 0.000) 8.797 20.587 ( 4.369 7.635 0.000) 8.797 20.701 ( -7.519 2.519 0.000) 7.930 20.701 ( 7.519 2.519 0.000) 7.930 21.155 ( -3.802 0.423 0.000) 3.826 21.155 ( 3.802 0.423 0.000) 3.826 21.371 ( -1.090 -2.060 0.000) 2.330 21.371 ( 1.090 -2.060 0.000) 2.330 21.642 ( -0.497 -8.405 0.000) 8.419 21.642 ( 0.497 -8.405 0.000) 8.419 21.957 ( -0.837 3.747 0.000) 3.840 21.957 ( 0.837 3.747 0.000) 3.840 22.170 ( -1.888 3.183 0.000) 3.701 22.170 ( 1.888 3.183 0.000) 3.701 22.324 ( -0.935 4.373 0.000) 4.472 22.324 ( 0.935 4.373 0.000) 4.472 22.468 ( -3.111 1.066 0.000) 3.289 22.468 ( 3.111 1.066 0.000) 3.289 22.734 ( -5.496 -3.161 0.000) 6.340 22.734 ( 5.496 -3.161 0.000) 6.340 23.097 ( -2.413 -10.187 0.000) 10.469 23.097 ( 2.413 -10.187 0.000) 10.469 ======================= Grid point 15 (10/45) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 3.341 0.000) 3.341 1.478 ( 0.000 9.274 0.000) 9.274 1.549 ( 0.000 21.605 0.000) 21.605 1.569 ( 0.000 13.318 0.000) 13.318 1.956 ( 0.000 -3.095 0.000) 3.095 2.072 ( 0.000 1.917 0.000) 1.917 2.170 ( 0.000 3.228 0.000) 3.228 2.178 ( 0.000 4.849 0.000) 4.849 2.353 ( 0.000 2.118 0.000) 2.118 2.385 ( 0.000 5.985 0.000) 5.985 2.450 ( 0.000 2.304 0.000) 2.304 2.459 ( 0.000 0.494 0.000) 0.494 2.534 ( 0.000 11.662 0.000) 11.662 2.544 ( 0.000 -0.473 0.000) 0.473 2.600 ( 0.000 0.292 0.000) 0.292 2.686 ( 0.000 5.716 0.000) 5.716 2.689 ( 0.000 4.788 0.000) 4.788 2.742 ( 0.000 -2.765 0.000) 2.765 2.773 ( 0.000 0.344 0.000) 0.344 2.871 ( 0.000 -1.994 0.000) 1.994 2.934 ( 0.000 -5.566 0.000) 5.566 3.037 ( 0.000 4.036 0.000) 4.036 3.129 ( 0.000 1.395 0.000) 1.395 3.210 ( 0.000 -7.528 0.000) 7.528 3.235 ( 0.000 -8.629 0.000) 8.629 3.255 ( 0.000 0.226 0.000) 0.226 3.318 ( 0.000 -3.551 0.000) 3.551 3.399 ( 0.000 0.827 0.000) 0.827 3.413 ( 0.000 -1.868 0.000) 1.868 3.495 ( 0.000 -1.805 0.000) 1.805 3.554 ( 0.000 9.299 0.000) 9.299 3.566 ( 0.000 -1.430 0.000) 1.430 3.638 ( 0.000 -1.982 0.000) 1.982 3.660 ( 0.000 -1.510 0.000) 1.510 3.757 ( 0.000 -2.283 0.000) 2.283 3.853 ( 0.000 3.101 0.000) 3.101 3.929 ( 0.000 6.705 0.000) 6.705 3.995 ( 0.000 -0.221 0.000) 0.221 4.039 ( 0.000 1.494 0.000) 1.494 4.082 ( 0.000 -0.617 0.000) 0.617 4.135 ( 0.000 -1.278 0.000) 1.278 4.163 ( 0.000 -1.530 0.000) 1.530 4.201 ( 0.000 -2.270 0.000) 2.270 4.361 ( 0.000 0.413 0.000) 0.413 4.425 ( 0.000 -1.792 0.000) 1.792 4.493 ( 0.000 5.076 0.000) 5.076 4.553 ( 0.000 4.426 0.000) 4.426 4.581 ( 0.000 3.111 0.000) 3.111 4.601 ( 0.000 1.566 0.000) 1.566 4.660 ( 0.000 -1.229 0.000) 1.229 4.775 ( 0.000 8.973 0.000) 8.973 4.848 ( 0.000 5.572 0.000) 5.572 4.931 ( 0.000 -7.884 0.000) 7.884 4.956 ( 0.000 -1.399 0.000) 1.399 4.986 ( 0.000 -0.557 0.000) 0.557 5.029 ( 0.000 2.556 0.000) 2.556 5.087 ( 0.000 -3.883 0.000) 3.883 5.148 ( 0.000 2.638 0.000) 2.638 5.231 ( 0.000 -2.135 0.000) 2.135 5.253 ( 0.000 3.787 0.000) 3.787 5.365 ( 0.000 2.068 0.000) 2.068 5.387 ( 0.000 -1.670 0.000) 1.670 5.398 ( 0.000 1.828 0.000) 1.828 5.460 ( 0.000 -3.902 0.000) 3.902 5.477 ( 0.000 -0.109 0.000) 0.109 5.482 ( 0.000 -0.732 0.000) 0.732 5.519 ( 0.000 -2.706 0.000) 2.706 5.604 ( 0.000 5.889 0.000) 5.889 5.626 ( 0.000 0.433 0.000) 0.433 5.676 ( 0.000 2.343 0.000) 2.343 5.689 ( 0.000 -0.586 0.000) 0.586 5.798 ( 0.000 -2.313 0.000) 2.313 5.800 ( 0.000 -3.171 0.000) 3.171 5.863 ( 0.000 0.001 0.000) 0.001 5.953 ( 0.000 0.649 0.000) 0.649 6.023 ( 0.000 -4.312 0.000) 4.312 6.034 ( 0.000 -2.592 0.000) 2.592 6.042 ( 0.000 -1.023 0.000) 1.023 6.282 ( 0.000 1.682 0.000) 1.682 6.284 ( 0.000 1.354 0.000) 1.354 6.365 ( 0.000 3.866 0.000) 3.866 6.407 ( 0.000 0.721 0.000) 0.721 6.422 ( 0.000 1.976 0.000) 1.976 6.424 ( 0.000 -5.938 0.000) 5.938 6.527 ( 0.000 3.457 0.000) 3.457 6.574 ( 0.000 -0.477 0.000) 0.477 6.628 ( 0.000 2.733 0.000) 2.733 6.707 ( 0.000 1.554 0.000) 1.554 6.731 ( 0.000 2.219 0.000) 2.219 6.786 ( 0.000 2.532 0.000) 2.532 6.806 ( 0.000 3.038 0.000) 3.038 6.998 ( 0.000 0.152 0.000) 0.152 7.358 ( 0.000 3.691 0.000) 3.691 7.358 ( 0.000 1.102 0.000) 1.102 7.477 ( 0.000 0.754 0.000) 0.754 7.521 ( 0.000 -1.292 0.000) 1.292 8.444 ( 0.000 1.873 0.000) 1.873 8.694 ( 0.000 -2.832 0.000) 2.832 8.965 ( 0.000 4.700 0.000) 4.700 9.001 ( 0.000 0.083 0.000) 0.083 9.097 ( 0.000 0.746 0.000) 0.746 9.103 ( 0.000 -0.854 0.000) 0.854 9.150 ( 0.000 -1.274 0.000) 1.274 9.247 ( 0.000 0.274 0.000) 0.274 9.462 ( 0.000 -5.891 0.000) 5.891 9.482 ( 0.000 -2.762 0.000) 2.762 9.565 ( 0.000 2.190 0.000) 2.190 9.717 ( 0.000 -3.239 0.000) 3.239 9.731 ( 0.000 -6.388 0.000) 6.388 9.789 ( 0.000 0.223 0.000) 0.223 9.951 ( 0.000 0.590 0.000) 0.590 10.051 ( 0.000 -2.415 0.000) 2.415 10.202 ( 0.000 3.343 0.000) 3.343 10.208 ( 0.000 4.201 0.000) 4.201 10.237 ( 0.000 2.195 0.000) 2.195 10.499 ( 0.000 -2.334 0.000) 2.334 10.521 ( 0.000 1.006 0.000) 1.006 10.569 ( 0.000 -5.600 0.000) 5.600 10.721 ( 0.000 0.639 0.000) 0.639 10.841 ( 0.000 7.207 0.000) 7.207 11.090 ( 0.000 -4.011 0.000) 4.011 11.144 ( 0.000 1.311 0.000) 1.311 11.353 ( 0.000 4.196 0.000) 4.196 11.423 ( 0.000 -2.736 0.000) 2.736 11.570 ( 0.000 -4.580 0.000) 4.580 11.605 ( 0.000 3.124 0.000) 3.124 11.680 ( 0.000 -2.876 0.000) 2.876 11.858 ( 0.000 -3.223 0.000) 3.223 11.878 ( 0.000 5.992 0.000) 5.992 11.980 ( 0.000 5.285 0.000) 5.285 12.126 ( 0.000 3.983 0.000) 3.983 12.203 ( 0.000 2.008 0.000) 2.008 12.311 ( 0.000 3.831 0.000) 3.831 12.315 ( 0.000 -1.224 0.000) 1.224 12.412 ( 0.000 -5.061 0.000) 5.061 12.552 ( 0.000 -2.371 0.000) 2.371 19.206 ( 0.000 2.111 0.000) 2.111 19.229 ( 0.000 2.617 0.000) 2.617 19.337 ( 0.000 -2.139 0.000) 2.139 19.382 ( 0.000 -1.840 0.000) 1.840 19.931 ( 0.000 -0.624 0.000) 0.624 19.976 ( 0.000 -2.253 0.000) 2.253 19.987 ( 0.000 2.795 0.000) 2.795 20.194 ( 0.000 -4.374 0.000) 4.374 20.442 ( 0.000 4.157 0.000) 4.157 20.452 ( 0.000 5.857 0.000) 5.857 20.575 ( 0.000 7.481 0.000) 7.481 20.640 ( 0.000 7.673 0.000) 7.673 20.834 ( 0.000 4.299 0.000) 4.299 20.964 ( 0.000 -0.696 0.000) 0.696 21.114 ( 0.000 3.258 0.000) 3.258 21.117 ( 0.000 -5.210 0.000) 5.210 21.231 ( 0.000 -1.669 0.000) 1.669 21.424 ( 0.000 -8.222 0.000) 8.222 21.481 ( 0.000 -8.185 0.000) 8.185 21.493 ( 0.000 -2.982 0.000) 2.982 22.020 ( 0.000 3.759 0.000) 3.759 22.064 ( 0.000 4.666 0.000) 4.666 22.196 ( 0.000 5.795 0.000) 5.795 22.231 ( 0.000 1.980 0.000) 1.980 22.350 ( 0.000 1.658 0.000) 1.658 22.386 ( 0.000 1.235 0.000) 1.235 22.422 ( 0.000 -1.902 0.000) 1.902 22.477 ( 0.000 -2.946 0.000) 2.946 22.626 ( 0.000 2.160 0.000) 2.160 22.754 ( 0.000 -3.587 0.000) 3.587 22.940 ( 0.000 -3.777 0.000) 3.777 23.008 ( 0.000 -4.901 0.000) 4.901 ======================= Grid point 16 (11/45) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 1.540 5.445 0.000) 5.658 1.500 ( -1.342 1.030 0.000) 1.692 1.601 ( 5.882 20.707 0.000) 21.527 1.728 ( 15.399 17.172 0.000) 23.065 1.914 ( -7.073 8.710 0.000) 11.220 2.038 ( 2.041 -3.691 0.000) 4.217 2.144 ( -4.327 -0.065 0.000) 4.327 2.288 ( 8.081 1.080 0.000) 8.153 2.327 ( -4.692 10.103 0.000) 11.139 2.420 ( 4.115 0.266 0.000) 4.124 2.453 ( 4.691 0.297 0.000) 4.701 2.457 ( -1.593 2.734 0.000) 3.164 2.579 ( 3.498 0.938 0.000) 3.622 2.606 ( 1.691 1.945 0.000) 2.578 2.641 ( 8.065 4.827 0.000) 9.399 2.714 ( 4.002 -1.027 0.000) 4.132 2.746 ( 3.294 2.484 0.000) 4.126 2.764 ( 1.483 0.513 0.000) 1.569 2.779 ( 4.479 1.842 0.000) 4.843 2.904 ( 1.874 -2.024 0.000) 2.758 2.929 ( 0.207 -0.660 0.000) 0.692 3.059 ( 2.088 4.844 0.000) 5.275 3.101 ( -6.984 -4.254 0.000) 8.178 3.143 ( -4.918 -0.671 0.000) 4.964 3.218 ( -3.519 -1.370 0.000) 3.776 3.238 ( 0.988 -3.167 0.000) 3.317 3.306 ( -3.446 -4.379 0.000) 5.572 3.323 ( -6.962 -0.804 0.000) 7.009 3.388 ( -1.775 -2.321 0.000) 2.922 3.431 ( -1.686 -4.587 0.000) 4.887 3.515 ( -3.615 -2.251 0.000) 4.259 3.576 ( -6.013 -0.149 0.000) 6.015 3.603 ( 3.390 9.338 0.000) 9.934 3.755 ( 2.188 2.384 0.000) 3.236 3.781 ( 2.051 1.675 0.000) 2.648 3.810 ( -0.123 1.249 0.000) 1.255 3.881 ( -2.864 5.237 0.000) 5.969 3.936 ( -5.842 -1.910 0.000) 6.147 3.993 ( -7.084 0.968 0.000) 7.150 4.029 ( -3.193 3.117 0.000) 4.462 4.100 ( -4.411 -1.319 0.000) 4.604 4.151 ( 0.159 -2.013 0.000) 2.019 4.199 ( 1.397 0.667 0.000) 1.548 4.281 ( -6.457 -1.731 0.000) 6.685 4.408 ( -3.881 -0.479 0.000) 3.911 4.436 ( -4.473 -0.801 0.000) 4.544 4.525 ( 4.996 -1.436 0.000) 5.198 4.637 ( -0.130 -1.134 0.000) 1.142 4.663 ( 5.028 6.553 0.000) 8.260 4.727 ( 5.680 1.417 0.000) 5.854 4.827 ( 0.200 4.140 0.000) 4.145 4.874 ( 1.837 4.395 0.000) 4.763 4.893 ( 1.699 2.303 0.000) 2.862 4.987 ( 1.094 -1.135 0.000) 1.576 5.007 ( 1.010 1.540 0.000) 1.842 5.048 ( 2.248 -0.949 0.000) 2.440 5.085 ( -0.277 -4.275 0.000) 4.284 5.131 ( -1.843 2.890 0.000) 3.428 5.199 ( -1.453 -0.615 0.000) 1.578 5.266 ( 1.925 2.248 0.000) 2.960 5.294 ( -6.339 1.902 0.000) 6.618 5.380 ( -0.616 0.842 0.000) 1.044 5.390 ( -1.725 2.887 0.000) 3.364 5.394 ( -2.487 3.313 0.000) 4.143 5.456 ( 0.486 -2.150 0.000) 2.204 5.503 ( 0.484 -1.157 0.000) 1.254 5.594 ( 2.219 -4.324 0.000) 4.861 5.655 ( 3.978 1.640 0.000) 4.303 5.670 ( 1.497 2.202 0.000) 2.662 5.710 ( 6.018 -1.680 0.000) 6.248 5.715 ( 1.821 0.271 0.000) 1.841 5.768 ( 0.387 -2.768 0.000) 2.795 5.791 ( -2.149 -3.683 0.000) 4.264 5.840 ( -0.850 0.873 0.000) 1.218 5.976 ( -2.333 -1.341 0.000) 2.691 5.993 ( -2.845 -0.507 0.000) 2.890 6.046 ( 0.982 -2.865 0.000) 3.029 6.085 ( 6.663 -3.109 0.000) 7.352 6.187 ( -6.439 -0.075 0.000) 6.439 6.261 ( -3.051 -3.461 0.000) 4.614 6.368 ( 0.450 4.221 0.000) 4.245 6.405 ( -1.517 1.958 0.000) 2.477 6.438 ( 2.858 2.903 0.000) 4.074 6.481 ( 3.160 0.071 0.000) 3.160 6.531 ( 1.993 0.591 0.000) 2.079 6.595 ( -0.168 0.270 0.000) 0.318 6.641 ( 2.299 4.804 0.000) 5.325 6.722 ( 1.082 0.403 0.000) 1.155 6.727 ( -0.464 0.105 0.000) 0.475 6.780 ( -2.607 3.824 0.000) 4.628 6.825 ( 3.847 1.550 0.000) 4.148 6.970 ( -3.033 0.529 0.000) 3.079 7.350 ( 0.468 2.287 0.000) 2.334 7.383 ( 0.870 0.529 0.000) 1.018 7.466 ( -0.345 1.637 0.000) 1.673 7.515 ( -0.937 -0.713 0.000) 1.178 8.493 ( 5.498 2.199 0.000) 5.921 8.721 ( 0.566 -0.537 0.000) 0.780 8.859 ( -4.815 0.210 0.000) 4.819 9.009 ( -5.360 -0.529 0.000) 5.386 9.069 ( 1.262 1.368 0.000) 1.861 9.110 ( -0.223 1.420 0.000) 1.437 9.194 ( 3.941 -0.874 0.000) 4.037 9.273 ( 1.475 -0.436 0.000) 1.538 9.459 ( -0.383 -6.784 0.000) 6.795 9.468 ( -0.566 -6.544 0.000) 6.569 9.625 ( 6.059 2.503 0.000) 6.555 9.664 ( -3.593 0.376 0.000) 3.613 9.749 ( -0.033 -0.099 0.000) 0.104 9.829 ( 3.230 -3.464 0.000) 4.736 9.903 ( -3.135 0.900 0.000) 3.261 10.007 ( -3.759 -5.276 0.000) 6.478 10.215 ( 2.526 -0.020 0.000) 2.526 10.253 ( 3.162 3.712 0.000) 4.876 10.330 ( 2.330 2.463 0.000) 3.391 10.432 ( -6.479 -0.801 0.000) 6.528 10.480 ( 4.252 0.951 0.000) 4.357 10.584 ( 0.840 0.719 0.000) 1.106 10.750 ( -1.866 0.324 0.000) 1.894 10.828 ( -0.084 4.135 0.000) 4.136 11.072 ( -1.777 -0.254 0.000) 1.795 11.110 ( -2.941 -0.811 0.000) 3.050 11.373 ( 1.715 0.216 0.000) 1.729 11.431 ( 2.205 -2.004 0.000) 2.980 11.511 ( -4.544 0.983 0.000) 4.649 11.635 ( -0.419 -1.571 0.000) 1.626 11.664 ( -0.555 -1.854 0.000) 1.936 11.776 ( -3.981 0.399 0.000) 4.001 11.971 ( 6.025 3.093 0.000) 6.772 12.014 ( 3.277 4.296 0.000) 5.403 12.112 ( -1.623 3.998 0.000) 4.315 12.200 ( -4.010 2.154 0.000) 4.552 12.240 ( -0.491 0.474 0.000) 0.682 12.318 ( -1.756 1.531 0.000) 2.330 12.464 ( 3.997 -4.072 0.000) 5.706 12.547 ( -0.741 -2.703 0.000) 2.803 19.208 ( 0.277 2.169 0.000) 2.187 19.224 ( -0.473 2.513 0.000) 2.557 19.344 ( 0.710 -2.053 0.000) 2.173 19.376 ( -0.727 -1.868 0.000) 2.005 19.933 ( 0.340 -0.165 0.000) 0.378 19.964 ( -0.996 0.916 0.000) 1.353 20.015 ( 2.683 -1.122 0.000) 2.908 20.150 ( -4.119 -3.471 0.000) 5.387 20.429 ( 1.376 6.057 0.000) 6.211 20.532 ( -2.371 5.989 0.000) 6.441 20.565 ( 7.504 4.990 0.000) 9.012 20.674 ( 2.876 6.546 0.000) 7.150 20.786 ( -3.802 4.637 0.000) 5.996 20.928 ( -10.379 -0.986 0.000) 10.426 21.044 ( 5.638 0.926 0.000) 5.713 21.214 ( -1.879 -2.561 0.000) 3.177 21.250 ( 5.704 -0.801 0.000) 5.760 21.387 ( -3.374 -5.233 0.000) 6.227 21.481 ( 0.268 -7.470 0.000) 7.475 21.499 ( 0.042 -5.544 0.000) 5.544 22.019 ( 0.272 4.160 0.000) 4.169 22.061 ( -0.923 4.365 0.000) 4.461 22.187 ( 0.261 2.554 0.000) 2.567 22.237 ( -0.667 2.117 0.000) 2.220 22.370 ( 1.012 2.748 0.000) 2.929 22.390 ( 2.073 1.317 0.000) 2.456 22.432 ( 1.612 -0.353 0.000) 1.650 22.516 ( 1.413 -1.668 0.000) 2.186 22.626 ( 1.457 0.852 0.000) 1.688 22.740 ( -1.690 -2.237 0.000) 2.804 22.930 ( -0.791 -5.539 0.000) 5.596 22.981 ( -2.728 -5.650 0.000) 6.274 ======================= Grid point 17 (12/45) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -1.298 3.202 0.000) 3.455 1.454 ( 1.298 3.202 0.000) 3.455 1.743 ( -9.693 17.276 0.000) 19.810 1.743 ( 9.693 17.276 0.000) 19.810 1.988 ( -11.393 8.015 0.000) 13.930 1.988 ( 11.393 8.015 0.000) 13.930 2.174 ( -8.889 -1.287 0.000) 8.981 2.174 ( 8.889 -1.287 0.000) 8.981 2.406 ( -1.066 2.126 0.000) 2.378 2.406 ( 1.066 2.126 0.000) 2.378 2.520 ( -1.556 -0.044 0.000) 1.557 2.520 ( 1.556 -0.044 0.000) 1.557 2.591 ( -0.540 -0.547 0.000) 0.769 2.591 ( 0.540 -0.547 0.000) 0.769 2.751 ( -2.131 1.223 0.000) 2.456 2.751 ( 2.131 1.223 0.000) 2.456 2.845 ( -7.445 -1.775 0.000) 7.653 2.845 ( 7.445 -1.775 0.000) 7.653 2.870 ( -1.437 4.086 0.000) 4.331 2.870 ( 1.437 4.086 0.000) 4.331 2.940 ( -11.345 1.138 0.000) 11.402 2.940 ( 11.345 1.138 0.000) 11.402 3.081 ( -6.943 0.930 0.000) 7.005 3.081 ( 6.943 0.930 0.000) 7.005 3.175 ( -2.350 2.152 0.000) 3.186 3.175 ( 2.350 2.152 0.000) 3.186 3.291 ( -0.617 -4.341 0.000) 4.384 3.291 ( 0.617 -4.341 0.000) 4.384 3.403 ( -3.612 -5.078 0.000) 6.232 3.403 ( 3.612 -5.078 0.000) 6.232 3.468 ( -0.308 -1.902 0.000) 1.927 3.468 ( 0.308 -1.902 0.000) 1.927 3.695 ( -4.762 8.092 0.000) 9.389 3.695 ( 4.762 8.092 0.000) 9.389 3.819 ( -1.132 3.666 0.000) 3.837 3.819 ( 1.132 3.666 0.000) 3.837 3.892 ( -1.875 -1.960 0.000) 2.713 3.892 ( 1.875 -1.960 0.000) 2.713 3.914 ( -2.657 4.872 0.000) 5.550 3.914 ( 2.657 4.872 0.000) 5.550 4.117 ( -2.402 -4.306 0.000) 4.931 4.117 ( 2.402 -4.306 0.000) 4.931 4.221 ( -0.365 1.004 0.000) 1.068 4.221 ( 0.365 1.004 0.000) 1.068 4.378 ( -0.247 -3.329 0.000) 3.338 4.378 ( 0.247 -3.329 0.000) 3.338 4.609 ( -3.009 -1.244 0.000) 3.256 4.609 ( 3.009 -1.244 0.000) 3.256 4.734 ( -0.725 5.677 0.000) 5.723 4.734 ( 0.725 5.677 0.000) 5.723 4.855 ( -3.374 0.682 0.000) 3.442 4.855 ( 3.374 0.682 0.000) 3.442 4.974 ( -2.747 5.181 0.000) 5.864 4.974 ( 2.747 5.181 0.000) 5.864 5.038 ( -3.330 -2.663 0.000) 4.264 5.038 ( 3.330 -2.663 0.000) 4.264 5.099 ( -1.089 0.753 0.000) 1.324 5.099 ( 1.089 0.753 0.000) 1.324 5.208 ( -1.212 1.334 0.000) 1.803 5.208 ( 1.212 1.334 0.000) 1.803 5.329 ( -3.965 1.367 0.000) 4.194 5.329 ( 3.965 1.367 0.000) 4.194 5.374 ( -0.041 4.404 0.000) 4.404 5.374 ( 0.041 4.404 0.000) 4.404 5.482 ( -0.528 -1.705 0.000) 1.785 5.482 ( 0.528 -1.705 0.000) 1.785 5.645 ( -2.933 -3.175 0.000) 4.322 5.645 ( 2.933 -3.175 0.000) 4.322 5.733 ( -0.596 0.402 0.000) 0.719 5.733 ( 0.596 0.402 0.000) 0.719 5.760 ( -1.664 1.083 0.000) 1.985 5.760 ( 1.664 1.083 0.000) 1.985 5.810 ( -1.229 -4.039 0.000) 4.222 5.810 ( 1.229 -4.039 0.000) 4.222 5.953 ( -0.107 -0.739 0.000) 0.747 5.953 ( 0.107 -0.739 0.000) 0.747 6.084 ( -4.048 -0.078 0.000) 4.049 6.084 ( 4.048 -0.078 0.000) 4.049 6.194 ( -2.857 -6.307 0.000) 6.924 6.194 ( 2.857 -6.307 0.000) 6.924 6.381 ( -0.220 3.723 0.000) 3.730 6.381 ( 0.220 3.723 0.000) 3.730 6.496 ( -0.474 2.093 0.000) 2.146 6.496 ( 0.474 2.093 0.000) 2.146 6.568 ( -0.499 1.948 0.000) 2.011 6.568 ( 0.499 1.948 0.000) 2.011 6.699 ( -1.142 2.151 0.000) 2.436 6.699 ( 1.142 2.151 0.000) 2.436 6.737 ( -0.150 0.812 0.000) 0.825 6.737 ( 0.150 0.812 0.000) 0.825 6.902 ( -1.989 1.095 0.000) 2.271 6.902 ( 1.989 1.095 0.000) 2.271 7.371 ( -1.140 0.778 0.000) 1.380 7.371 ( 1.140 0.778 0.000) 1.380 7.486 ( -0.466 0.842 0.000) 0.963 7.486 ( 0.466 0.842 0.000) 0.963 8.623 ( -8.526 2.662 0.000) 8.932 8.623 ( 8.526 2.662 0.000) 8.932 8.899 ( -4.858 -2.293 0.000) 5.372 8.899 ( 4.858 -2.293 0.000) 5.372 9.094 ( -0.106 2.051 0.000) 2.053 9.094 ( 0.106 2.051 0.000) 2.053 9.260 ( -1.265 -1.088 0.000) 1.668 9.260 ( 1.265 -1.088 0.000) 1.668 9.463 ( -0.080 -9.336 0.000) 9.336 9.463 ( 0.080 -9.336 0.000) 9.336 9.650 ( -0.357 5.755 0.000) 5.766 9.650 ( 0.357 5.755 0.000) 5.766 9.808 ( -4.303 -2.357 0.000) 4.907 9.808 ( 4.303 -2.357 0.000) 4.907 9.923 ( -2.176 -3.552 0.000) 4.165 9.923 ( 2.176 -3.552 0.000) 4.165 10.271 ( -2.349 0.247 0.000) 2.362 10.271 ( 2.349 0.247 0.000) 2.362 10.334 ( -0.509 2.675 0.000) 2.723 10.334 ( 0.509 2.675 0.000) 2.723 10.597 ( -0.434 -0.510 0.000) 0.670 10.597 ( 0.434 -0.510 0.000) 0.670 10.750 ( -5.485 4.650 0.000) 7.191 10.750 ( 5.485 4.650 0.000) 7.191 11.072 ( -0.130 -0.706 0.000) 0.718 11.072 ( 0.130 -0.706 0.000) 0.718 11.415 ( -0.753 -2.326 0.000) 2.445 11.415 ( 0.753 -2.326 0.000) 2.445 11.538 ( -5.562 0.569 0.000) 5.591 11.538 ( 5.562 0.569 0.000) 5.591 11.715 ( -2.440 -0.620 0.000) 2.517 11.715 ( 2.440 -0.620 0.000) 2.517 12.067 ( -1.174 4.385 0.000) 4.540 12.067 ( 1.174 4.385 0.000) 4.540 12.092 ( -5.670 1.869 0.000) 5.970 12.092 ( 5.670 1.869 0.000) 5.970 12.276 ( -1.948 1.422 0.000) 2.412 12.276 ( 1.948 1.422 0.000) 2.412 12.521 ( -1.927 -3.403 0.000) 3.911 12.521 ( 1.927 -3.403 0.000) 3.911 19.215 ( -0.026 2.322 0.000) 2.322 19.215 ( 0.026 2.322 0.000) 2.322 19.360 ( -0.141 -1.937 0.000) 1.942 19.360 ( 0.141 -1.937 0.000) 1.942 19.945 ( -0.181 0.672 0.000) 0.696 19.945 ( 0.181 0.672 0.000) 0.696 20.075 ( -3.879 -2.422 0.000) 4.573 20.075 ( 3.879 -2.422 0.000) 4.573 20.474 ( -2.365 6.664 0.000) 7.071 20.474 ( 2.365 6.664 0.000) 7.071 20.715 ( -3.656 5.610 0.000) 6.696 20.715 ( 3.656 5.610 0.000) 6.696 20.746 ( -6.129 1.708 0.000) 6.362 20.746 ( 6.129 1.708 0.000) 6.362 21.148 ( -3.003 -0.853 0.000) 3.122 21.148 ( 3.003 -0.853 0.000) 3.122 21.328 ( -0.877 -2.489 0.000) 2.639 21.328 ( 0.877 -2.489 0.000) 2.639 21.491 ( -0.212 -6.927 0.000) 6.931 21.491 ( 0.212 -6.927 0.000) 6.931 22.035 ( -0.491 4.286 0.000) 4.314 22.035 ( 0.491 4.286 0.000) 4.314 22.209 ( -0.622 1.103 0.000) 1.266 22.209 ( 0.622 1.103 0.000) 1.266 22.396 ( -1.412 2.469 0.000) 2.844 22.396 ( 1.412 2.469 0.000) 2.844 22.486 ( -3.542 0.808 0.000) 3.633 22.486 ( 3.542 0.808 0.000) 3.633 22.689 ( -2.586 -0.968 0.000) 2.762 22.689 ( 2.586 -0.968 0.000) 2.762 22.935 ( -1.023 -7.006 0.000) 7.080 22.935 ( 1.023 -7.006 0.000) 7.080 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.000 6.342 0.000) 6.342 1.556 ( 0.000 3.433 0.000) 3.433 1.820 ( 0.000 2.470 0.000) 2.470 1.834 ( 0.000 -2.576 0.000) 2.576 1.924 ( 0.000 13.545 0.000) 13.545 2.089 ( 0.000 3.682 0.000) 3.682 2.155 ( 0.000 -2.142 0.000) 2.142 2.305 ( 0.000 -0.494 0.000) 0.494 2.358 ( 0.000 0.085 0.000) 0.085 2.382 ( 0.000 2.858 0.000) 2.858 2.451 ( 0.000 -3.860 0.000) 3.860 2.478 ( 0.000 -2.472 0.000) 2.472 2.577 ( 0.000 2.146 0.000) 2.146 2.599 ( 0.000 -0.332 0.000) 0.332 2.624 ( 0.000 6.552 0.000) 6.552 2.690 ( 0.000 -1.046 0.000) 1.046 2.694 ( 0.000 -5.160 0.000) 5.160 2.734 ( 0.000 -1.058 0.000) 1.058 2.827 ( 0.000 -1.085 0.000) 1.085 2.867 ( 0.000 -4.498 0.000) 4.498 2.886 ( 0.000 10.201 0.000) 10.201 3.038 ( 0.000 -3.295 0.000) 3.295 3.069 ( 0.000 -3.364 0.000) 3.364 3.103 ( 0.000 -4.632 0.000) 4.632 3.173 ( 0.000 1.863 0.000) 1.863 3.214 ( 0.000 -3.106 0.000) 3.106 3.313 ( 0.000 3.925 0.000) 3.925 3.390 ( 0.000 -2.407 0.000) 2.407 3.398 ( 0.000 1.270 0.000) 1.270 3.474 ( 0.000 -3.257 0.000) 3.257 3.561 ( 0.000 -0.141 0.000) 0.141 3.575 ( 0.000 -2.891 0.000) 2.891 3.598 ( 0.000 3.631 0.000) 3.631 3.681 ( 0.000 -3.647 0.000) 3.647 3.924 ( 0.000 7.631 0.000) 7.631 3.957 ( 0.000 12.789 0.000) 12.789 3.989 ( 0.000 0.078 0.000) 0.078 4.031 ( 0.000 -0.681 0.000) 0.681 4.054 ( 0.000 2.516 0.000) 2.516 4.058 ( 0.000 -1.487 0.000) 1.487 4.113 ( 0.000 -0.059 0.000) 0.059 4.139 ( 0.000 0.087 0.000) 0.087 4.146 ( 0.000 -0.917 0.000) 0.917 4.297 ( 0.000 -8.423 0.000) 8.423 4.388 ( 0.000 -1.483 0.000) 1.483 4.427 ( 0.000 -7.082 0.000) 7.082 4.575 ( 0.000 0.734 0.000) 0.734 4.598 ( 0.000 0.086 0.000) 0.086 4.675 ( 0.000 8.296 0.000) 8.296 4.780 ( 0.000 -0.084 0.000) 0.084 4.827 ( 0.000 1.599 0.000) 1.599 4.913 ( 0.000 -3.161 0.000) 3.161 4.946 ( 0.000 3.457 0.000) 3.457 4.989 ( 0.000 -4.068 0.000) 4.068 4.997 ( 0.000 8.948 0.000) 8.948 5.044 ( 0.000 2.777 0.000) 2.777 5.114 ( 0.000 0.984 0.000) 0.984 5.144 ( 0.000 6.804 0.000) 6.804 5.239 ( 0.000 -3.937 0.000) 3.937 5.263 ( 0.000 -0.733 0.000) 0.733 5.334 ( 0.000 -2.029 0.000) 2.029 5.342 ( 0.000 -1.668 0.000) 1.668 5.419 ( 0.000 -1.101 0.000) 1.101 5.447 ( 0.000 -3.050 0.000) 3.050 5.464 ( 0.000 2.756 0.000) 2.756 5.478 ( 0.000 1.055 0.000) 1.055 5.529 ( 0.000 5.283 0.000) 5.283 5.623 ( 0.000 -2.208 0.000) 2.208 5.667 ( 0.000 0.165 0.000) 0.165 5.706 ( 0.000 -3.051 0.000) 3.051 5.708 ( 0.000 4.633 0.000) 4.633 5.755 ( 0.000 1.578 0.000) 1.578 5.767 ( 0.000 0.981 0.000) 0.981 5.894 ( 0.000 -11.056 0.000) 11.056 5.913 ( 0.000 1.570 0.000) 1.570 5.942 ( 0.000 -4.318 0.000) 4.318 5.963 ( 0.000 -0.132 0.000) 0.132 5.995 ( 0.000 -1.418 0.000) 1.418 6.235 ( 0.000 0.554 0.000) 0.554 6.276 ( 0.000 -1.991 0.000) 1.991 6.403 ( 0.000 1.058 0.000) 1.058 6.422 ( 0.000 -0.999 0.000) 0.999 6.451 ( 0.000 3.770 0.000) 3.770 6.471 ( 0.000 2.188 0.000) 2.188 6.563 ( 0.000 0.226 0.000) 0.226 6.566 ( 0.000 -0.596 0.000) 0.596 6.709 ( 0.000 4.939 0.000) 4.939 6.732 ( 0.000 1.148 0.000) 1.148 6.758 ( 0.000 0.807 0.000) 0.807 6.802 ( 0.000 -1.622 0.000) 1.622 6.879 ( 0.000 4.639 0.000) 4.639 6.963 ( 0.000 -3.583 0.000) 3.583 7.386 ( 0.000 1.518 0.000) 1.518 7.398 ( 0.000 0.601 0.000) 0.601 7.492 ( 0.000 0.583 0.000) 0.583 7.502 ( 0.000 -0.704 0.000) 0.704 8.513 ( 0.000 5.022 0.000) 5.022 8.616 ( 0.000 -5.265 0.000) 5.265 9.014 ( 0.000 1.289 0.000) 1.289 9.044 ( 0.000 2.393 0.000) 2.393 9.057 ( 0.000 -1.479 0.000) 1.479 9.102 ( 0.000 -0.815 0.000) 0.815 9.144 ( 0.000 2.541 0.000) 2.541 9.267 ( 0.000 -5.286 0.000) 5.286 9.302 ( 0.000 -0.666 0.000) 0.666 9.397 ( 0.000 -6.233 0.000) 6.233 9.612 ( 0.000 1.933 0.000) 1.933 9.638 ( 0.000 -1.928 0.000) 1.928 9.731 ( 0.000 2.389 0.000) 2.389 9.778 ( 0.000 -2.015 0.000) 2.015 9.979 ( 0.000 2.070 0.000) 2.070 10.017 ( 0.000 -1.768 0.000) 1.768 10.295 ( 0.000 5.848 0.000) 5.848 10.319 ( 0.000 6.576 0.000) 6.576 10.330 ( 0.000 6.352 0.000) 6.352 10.418 ( 0.000 -5.780 0.000) 5.780 10.465 ( 0.000 -5.271 0.000) 5.271 10.470 ( 0.000 -5.432 0.000) 5.432 10.785 ( 0.000 6.257 0.000) 6.257 10.936 ( 0.000 -9.059 0.000) 9.059 11.012 ( 0.000 9.839 0.000) 9.839 11.173 ( 0.000 -4.730 0.000) 4.730 11.332 ( 0.000 2.993 0.000) 2.993 11.452 ( 0.000 -7.287 0.000) 7.287 11.504 ( 0.000 5.872 0.000) 5.872 11.604 ( 0.000 -4.724 0.000) 4.724 11.682 ( 0.000 4.806 0.000) 4.806 11.777 ( 0.000 -4.957 0.000) 4.957 11.997 ( 0.000 5.591 0.000) 5.591 12.048 ( 0.000 0.846 0.000) 0.846 12.186 ( 0.000 2.128 0.000) 2.128 12.212 ( 0.000 -0.694 0.000) 0.694 12.296 ( 0.000 -0.387 0.000) 0.387 12.318 ( 0.000 -2.964 0.000) 2.964 12.413 ( 0.000 4.864 0.000) 4.864 12.496 ( 0.000 -3.668 0.000) 3.668 19.248 ( 0.000 2.347 0.000) 2.347 19.283 ( 0.000 2.986 0.000) 2.986 19.293 ( 0.000 -2.409 0.000) 2.409 19.338 ( 0.000 -2.738 0.000) 2.738 19.928 ( 0.000 0.313 0.000) 0.313 19.943 ( 0.000 -1.243 0.000) 1.243 20.044 ( 0.000 3.206 0.000) 3.206 20.111 ( 0.000 -3.998 0.000) 3.998 20.509 ( 0.000 2.560 0.000) 2.560 20.524 ( 0.000 1.421 0.000) 1.421 20.729 ( 0.000 7.949 0.000) 7.949 20.777 ( 0.000 5.530 0.000) 5.530 20.881 ( 0.000 0.155 0.000) 0.155 20.906 ( 0.000 -5.241 0.000) 5.241 21.059 ( 0.000 0.144 0.000) 0.144 21.105 ( 0.000 -3.646 0.000) 3.646 21.236 ( 0.000 2.294 0.000) 2.294 21.315 ( 0.000 -5.172 0.000) 5.172 21.377 ( 0.000 -0.136 0.000) 0.136 21.428 ( 0.000 -3.701 0.000) 3.701 22.086 ( 0.000 2.861 0.000) 2.861 22.113 ( 0.000 0.335 0.000) 0.335 22.279 ( 0.000 2.677 0.000) 2.677 22.289 ( 0.000 2.914 0.000) 2.914 22.373 ( 0.000 0.602 0.000) 0.602 22.382 ( 0.000 -1.339 0.000) 1.339 22.404 ( 0.000 0.556 0.000) 0.556 22.428 ( 0.000 -2.088 0.000) 2.088 22.648 ( 0.000 0.762 0.000) 0.762 22.683 ( 0.000 -3.235 0.000) 3.235 22.909 ( 0.000 0.306 0.000) 0.306 22.938 ( 0.000 -2.587 0.000) 2.587 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.25 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 1.071 7.122 0.000) 7.202 1.565 ( 0.625 4.348 0.000) 4.392 1.834 ( 0.355 -2.995 0.000) 3.016 1.851 ( 1.201 -3.838 0.000) 4.022 2.045 ( 12.133 14.117 0.000) 18.615 2.082 ( 0.540 8.188 0.000) 8.206 2.208 ( -1.243 2.135 0.000) 2.471 2.284 ( 5.226 -1.593 0.000) 5.464 2.355 ( -0.686 -1.645 0.000) 1.782 2.449 ( 1.828 -0.274 0.000) 1.849 2.456 ( 4.486 0.164 0.000) 4.489 2.530 ( -0.574 -10.801 0.000) 10.816 2.545 ( -0.790 8.936 0.000) 8.971 2.630 ( 0.116 3.206 0.000) 3.209 2.660 ( 3.215 -1.135 0.000) 3.409 2.678 ( -0.955 1.298 0.000) 1.612 2.716 ( 4.878 -2.553 0.000) 5.506 2.748 ( 5.044 -3.089 0.000) 5.914 2.834 ( 0.656 -1.186 0.000) 1.356 2.871 ( 1.232 -3.137 0.000) 3.370 2.947 ( 5.117 4.796 0.000) 7.013 3.014 ( -2.740 -0.621 0.000) 2.809 3.074 ( 0.693 -1.631 0.000) 1.772 3.127 ( -0.338 -1.326 0.000) 1.368 3.150 ( 0.520 -3.033 0.000) 3.077 3.200 ( -1.974 -3.278 0.000) 3.827 3.291 ( -4.990 3.375 0.000) 6.024 3.333 ( -4.603 0.495 0.000) 4.629 3.360 ( -3.705 -1.642 0.000) 4.052 3.402 ( -8.893 2.006 0.000) 9.116 3.456 ( -2.192 -2.973 0.000) 3.694 3.508 ( -4.796 -2.827 0.000) 5.567 3.719 ( 4.929 0.419 0.000) 4.946 3.747 ( 5.061 -2.020 0.000) 5.449 3.877 ( -4.529 5.712 0.000) 7.289 3.918 ( -2.917 3.577 0.000) 4.615 3.940 ( -5.648 -1.572 0.000) 5.863 3.955 ( -5.457 0.799 0.000) 5.515 4.033 ( 1.822 3.002 0.000) 3.511 4.069 ( -3.648 8.894 0.000) 9.613 4.099 ( 0.595 1.156 0.000) 1.300 4.129 ( 0.584 -0.365 0.000) 0.689 4.161 ( 1.320 -3.597 0.000) 3.832 4.294 ( -2.889 -4.688 0.000) 5.506 4.377 ( -2.105 -0.104 0.000) 2.108 4.395 ( -1.575 -2.133 0.000) 2.651 4.553 ( 0.898 6.017 0.000) 6.084 4.679 ( 3.003 -1.170 0.000) 3.222 4.720 ( 2.322 3.342 0.000) 4.069 4.736 ( 0.594 -0.904 0.000) 1.082 4.836 ( 0.838 -1.724 0.000) 1.917 4.851 ( -3.287 0.507 0.000) 3.326 4.951 ( -0.109 0.889 0.000) 0.895 4.971 ( -2.788 0.166 0.000) 2.793 5.031 ( 2.301 -1.603 0.000) 2.804 5.052 ( -0.608 -2.681 0.000) 2.749 5.131 ( 1.082 4.385 0.000) 4.517 5.165 ( 1.660 6.977 0.000) 7.171 5.228 ( 0.099 -2.256 0.000) 2.258 5.267 ( -0.068 -0.586 0.000) 0.590 5.316 ( 0.331 3.048 0.000) 3.066 5.377 ( -0.513 -0.526 0.000) 0.735 5.418 ( 1.228 0.543 0.000) 1.343 5.439 ( -0.055 0.745 0.000) 0.747 5.482 ( 3.055 -0.259 0.000) 3.066 5.487 ( 0.850 2.856 0.000) 2.980 5.572 ( 0.602 1.081 0.000) 1.237 5.634 ( 2.968 -2.811 0.000) 4.088 5.658 ( -3.693 -1.656 0.000) 4.048 5.687 ( 0.713 -2.882 0.000) 2.969 5.723 ( 1.464 2.075 0.000) 2.540 5.748 ( 0.970 3.214 0.000) 3.357 5.772 ( 0.021 0.117 0.000) 0.119 5.878 ( -0.671 -2.490 0.000) 2.579 5.881 ( -3.586 -6.194 0.000) 7.157 5.927 ( -0.334 -3.622 0.000) 3.637 6.014 ( 2.467 0.185 0.000) 2.474 6.029 ( 3.893 -1.098 0.000) 4.045 6.195 ( -4.058 -0.571 0.000) 4.098 6.207 ( -6.044 -0.104 0.000) 6.045 6.432 ( 1.919 1.501 0.000) 2.436 6.451 ( 0.217 3.228 0.000) 3.235 6.463 ( 4.096 -0.432 0.000) 4.119 6.491 ( 2.382 0.512 0.000) 2.436 6.558 ( 0.313 1.265 0.000) 1.303 6.592 ( 0.817 -1.499 0.000) 1.707 6.720 ( -1.029 1.282 0.000) 1.644 6.728 ( -0.233 1.199 0.000) 1.221 6.749 ( 0.955 3.686 0.000) 3.807 6.821 ( 1.231 -1.649 0.000) 2.058 6.868 ( -0.482 4.321 0.000) 4.348 6.945 ( -2.003 -3.016 0.000) 3.621 7.378 ( -0.453 1.205 0.000) 1.287 7.393 ( -0.738 -0.096 0.000) 0.745 7.493 ( 0.423 1.086 0.000) 1.166 7.507 ( 0.202 -0.389 0.000) 0.439 8.567 ( 5.881 5.200 0.000) 7.850 8.669 ( 5.434 -4.816 0.000) 7.261 8.895 ( -8.572 3.515 0.000) 9.265 8.968 ( -7.382 -3.549 0.000) 8.191 9.091 ( 2.092 1.925 0.000) 2.843 9.130 ( 1.053 -0.039 0.000) 1.054 9.185 ( 3.283 0.868 0.000) 3.396 9.278 ( -2.033 -4.102 0.000) 4.579 9.289 ( 1.580 -2.343 0.000) 2.826 9.355 ( -3.512 -5.174 0.000) 6.254 9.660 ( 5.199 1.292 0.000) 5.357 9.687 ( 4.741 -2.095 0.000) 5.183 9.735 ( 0.415 4.179 0.000) 4.200 9.809 ( 1.511 -2.674 0.000) 3.071 9.933 ( -4.645 1.548 0.000) 4.896 9.954 ( -6.090 -0.690 0.000) 6.129 10.236 ( 0.499 3.166 0.000) 3.205 10.315 ( -1.729 -3.552 0.000) 3.950 10.351 ( 1.226 4.519 0.000) 4.683 10.421 ( -2.966 -1.774 0.000) 3.456 10.503 ( 8.543 3.661 0.000) 9.295 10.579 ( 3.827 -2.681 0.000) 4.673 10.797 ( 1.971 5.472 0.000) 5.816 10.937 ( 0.250 -7.110 0.000) 7.115 10.964 ( -3.104 7.683 0.000) 8.287 11.123 ( -5.047 -5.314 0.000) 7.329 11.326 ( -1.190 2.500 0.000) 2.769 11.422 ( -3.657 -4.655 0.000) 5.920 11.532 ( 2.304 3.065 0.000) 3.835 11.592 ( 1.097 -2.855 0.000) 3.059 11.676 ( -1.294 3.014 0.000) 3.280 11.744 ( -3.114 -3.334 0.000) 4.562 12.043 ( 4.444 3.961 0.000) 5.953 12.076 ( 2.818 1.148 0.000) 3.043 12.171 ( -1.599 2.182 0.000) 2.705 12.206 ( -2.262 -1.368 0.000) 2.644 12.262 ( -0.997 1.935 0.000) 2.176 12.308 ( -1.479 -2.516 0.000) 2.918 12.444 ( 2.557 2.016 0.000) 3.256 12.496 ( -0.229 -2.798 0.000) 2.807 19.251 ( 0.340 2.311 0.000) 2.336 19.272 ( -0.772 2.029 0.000) 2.171 19.304 ( 0.825 -1.592 0.000) 1.793 19.333 ( -0.599 -2.559 0.000) 2.628 19.937 ( 0.973 0.578 0.000) 1.132 19.954 ( 0.946 -1.153 0.000) 1.492 20.033 ( -0.807 2.240 0.000) 2.381 20.085 ( -2.602 -3.152 0.000) 4.087 20.530 ( 2.788 4.269 0.000) 5.099 20.578 ( 4.668 -0.470 0.000) 4.692 20.696 ( -2.710 7.705 0.000) 8.168 20.788 ( 0.604 3.261 0.000) 3.317 20.847 ( -2.691 0.575 0.000) 2.751 20.856 ( -5.173 -3.698 0.000) 6.359 21.075 ( 2.854 2.097 0.000) 3.542 21.138 ( 1.118 -4.574 0.000) 4.709 21.254 ( 1.905 1.018 0.000) 2.160 21.309 ( -0.785 -3.675 0.000) 3.758 21.380 ( 0.548 -0.798 0.000) 0.968 21.421 ( -0.814 -3.432 0.000) 3.528 22.089 ( 0.536 3.014 0.000) 3.061 22.116 ( 0.059 0.709 0.000) 0.712 22.229 ( -2.751 2.300 0.000) 3.586 22.260 ( -3.101 -0.268 0.000) 3.112 22.387 ( 1.635 0.291 0.000) 1.661 22.401 ( 1.746 -0.764 0.000) 1.906 22.450 ( 3.810 1.943 0.000) 4.276 22.482 ( 2.894 -1.636 0.000) 3.324 22.647 ( 1.113 1.931 0.000) 2.229 22.701 ( 1.938 -2.891 0.000) 3.480 22.868 ( -4.141 -0.188 0.000) 4.145 22.902 ( -3.864 -3.076 0.000) 4.939 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.178 6.705 0.000) 6.707 1.559 ( 0.178 6.705 0.000) 6.707 1.849 ( -0.451 -6.677 0.000) 6.692 1.849 ( 0.451 -6.677 0.000) 6.692 2.117 ( -4.395 11.568 0.000) 12.375 2.117 ( 4.395 11.568 0.000) 12.375 2.280 ( -6.521 6.047 0.000) 8.893 2.280 ( 6.521 6.047 0.000) 8.893 2.427 ( -2.928 -2.401 0.000) 3.786 2.427 ( 2.928 -2.401 0.000) 3.786 2.481 ( -0.490 -1.733 0.000) 1.801 2.481 ( 0.490 -1.733 0.000) 1.801 2.593 ( -0.164 1.348 0.000) 1.358 2.593 ( 0.164 1.348 0.000) 1.358 2.665 ( -1.104 -6.941 0.000) 7.028 2.665 ( 1.104 -6.941 0.000) 7.028 2.842 ( -0.150 1.257 0.000) 1.266 2.842 ( 0.150 1.257 0.000) 1.266 2.894 ( -4.918 -0.736 0.000) 4.973 2.894 ( 4.918 -0.736 0.000) 4.973 2.978 ( -4.716 1.560 0.000) 4.967 2.978 ( 4.716 1.560 0.000) 4.967 3.077 ( -2.686 -0.378 0.000) 2.712 3.077 ( 2.686 -0.378 0.000) 2.712 3.153 ( -5.102 1.879 0.000) 5.438 3.153 ( 5.102 1.879 0.000) 5.438 3.263 ( -5.309 -5.984 0.000) 8.000 3.263 ( 5.309 -5.984 0.000) 8.000 3.311 ( -0.350 -2.487 0.000) 2.511 3.311 ( 0.350 -2.487 0.000) 2.511 3.440 ( -0.146 1.518 0.000) 1.525 3.440 ( 0.146 1.518 0.000) 1.525 3.786 ( -2.187 1.984 0.000) 2.953 3.786 ( 2.187 1.984 0.000) 2.953 3.840 ( -3.673 -1.092 0.000) 3.832 3.840 ( 3.673 -1.092 0.000) 3.832 3.899 ( -0.126 -0.673 0.000) 0.685 3.899 ( 0.126 -0.673 0.000) 0.685 4.068 ( -1.734 7.157 0.000) 7.364 4.068 ( 1.734 7.157 0.000) 7.364 4.098 ( -2.967 2.185 0.000) 3.685 4.098 ( 2.967 2.185 0.000) 3.685 4.215 ( -3.811 -3.506 0.000) 5.178 4.215 ( 3.811 -3.506 0.000) 5.178 4.363 ( -0.104 3.684 0.000) 3.685 4.363 ( 0.104 3.684 0.000) 3.685 4.615 ( -1.957 1.919 0.000) 2.741 4.615 ( 1.957 1.919 0.000) 2.741 4.782 ( -0.172 -1.191 0.000) 1.204 4.782 ( 0.172 -1.191 0.000) 1.204 4.837 ( -1.096 -2.178 0.000) 2.438 4.837 ( 1.096 -2.178 0.000) 2.438 4.929 ( -1.607 -1.149 0.000) 1.976 4.929 ( 1.607 -1.149 0.000) 1.976 5.047 ( -0.007 -2.859 0.000) 2.859 5.047 ( 0.007 -2.859 0.000) 2.859 5.158 ( -0.560 6.425 0.000) 6.449 5.158 ( 0.560 6.425 0.000) 6.449 5.257 ( -0.787 -0.638 0.000) 1.013 5.257 ( 0.787 -0.638 0.000) 1.013 5.335 ( -2.024 1.583 0.000) 2.569 5.335 ( 2.024 1.583 0.000) 2.569 5.441 ( -0.130 2.213 0.000) 2.217 5.441 ( 0.130 2.213 0.000) 2.217 5.520 ( -0.480 3.682 0.000) 3.713 5.520 ( 0.480 3.682 0.000) 3.713 5.579 ( -3.612 -1.659 0.000) 3.975 5.579 ( 3.612 -1.659 0.000) 3.975 5.691 ( -0.082 -3.867 0.000) 3.868 5.691 ( 0.082 -3.867 0.000) 3.868 5.746 ( -2.937 -2.448 0.000) 3.824 5.746 ( 2.937 -2.448 0.000) 3.824 5.807 ( -4.342 1.560 0.000) 4.613 5.807 ( 4.342 1.560 0.000) 4.613 5.901 ( -2.622 -3.086 0.000) 4.049 5.901 ( 2.622 -3.086 0.000) 4.049 6.072 ( -2.618 -0.044 0.000) 2.618 6.072 ( 2.618 -0.044 0.000) 2.618 6.127 ( -1.709 -1.386 0.000) 2.201 6.127 ( 1.709 -1.386 0.000) 2.201 6.451 ( -0.039 3.125 0.000) 3.125 6.451 ( 0.039 3.125 0.000) 3.125 6.530 ( -0.236 1.267 0.000) 1.289 6.530 ( 0.236 1.267 0.000) 1.289 6.568 ( -2.550 -1.925 0.000) 3.195 6.568 ( 2.550 -1.925 0.000) 3.195 6.708 ( -0.032 0.224 0.000) 0.226 6.708 ( 0.032 0.224 0.000) 0.226 6.797 ( -1.298 3.727 0.000) 3.947 6.797 ( 1.298 3.727 0.000) 3.947 6.899 ( -1.162 -1.317 0.000) 1.757 6.899 ( 1.162 -1.317 0.000) 1.757 7.379 ( -0.540 0.204 0.000) 0.578 7.379 ( 0.540 0.204 0.000) 0.578 7.504 ( -0.032 0.597 0.000) 0.598 7.504 ( 0.032 0.597 0.000) 0.598 8.696 ( -6.810 4.234 0.000) 8.019 8.696 ( 6.810 4.234 0.000) 8.019 8.834 ( -4.801 -3.963 0.000) 6.225 8.834 ( 4.801 -3.963 0.000) 6.225 9.125 ( -0.140 1.777 0.000) 1.782 9.125 ( 0.140 1.777 0.000) 1.782 9.237 ( -0.873 -2.358 0.000) 2.514 9.237 ( 0.873 -2.358 0.000) 2.514 9.312 ( -0.221 -4.137 0.000) 4.143 9.312 ( 0.221 -4.137 0.000) 4.143 9.733 ( -0.191 1.204 0.000) 1.219 9.733 ( 0.191 1.204 0.000) 1.219 9.793 ( -2.024 2.381 0.000) 3.125 9.793 ( 2.024 2.381 0.000) 3.125 9.863 ( -0.729 -3.255 0.000) 3.335 9.863 ( 0.729 -3.255 0.000) 3.335 10.307 ( -4.625 2.956 0.000) 5.489 10.307 ( 4.625 2.956 0.000) 5.489 10.354 ( -3.732 -1.144 0.000) 3.904 10.354 ( 3.732 -1.144 0.000) 3.904 10.592 ( -1.657 0.215 0.000) 1.671 10.592 ( 1.657 0.215 0.000) 1.671 10.868 ( -5.398 6.679 0.000) 8.588 10.868 ( 5.398 6.679 0.000) 8.588 11.019 ( -2.114 -4.522 0.000) 4.992 11.019 ( 2.114 -4.522 0.000) 4.992 11.339 ( -0.968 -3.046 0.000) 3.196 11.339 ( 0.968 -3.046 0.000) 3.196 11.589 ( -3.198 2.838 0.000) 4.275 11.589 ( 3.198 2.838 0.000) 4.275 11.684 ( -2.772 -2.055 0.000) 3.450 11.684 ( 2.772 -2.055 0.000) 3.450 12.125 ( -1.222 1.703 0.000) 2.096 12.125 ( 1.222 1.703 0.000) 2.096 12.136 ( -1.661 1.885 0.000) 2.513 12.136 ( 1.661 1.885 0.000) 2.513 12.277 ( -0.819 -0.742 0.000) 1.105 12.277 ( 0.819 -0.742 0.000) 1.105 12.482 ( -0.888 -0.849 0.000) 1.229 12.482 ( 0.888 -0.849 0.000) 1.229 19.260 ( -0.045 2.183 0.000) 2.183 19.260 ( 0.045 2.183 0.000) 2.183 19.319 ( -0.093 -2.087 0.000) 2.089 19.319 ( 0.093 -2.087 0.000) 2.089 19.956 ( -0.158 0.404 0.000) 0.434 19.956 ( 0.158 0.404 0.000) 0.434 20.040 ( -1.065 -1.066 0.000) 1.507 20.040 ( 1.065 -1.066 0.000) 1.507 20.593 ( -2.172 5.097 0.000) 5.541 20.593 ( 2.172 5.097 0.000) 5.541 20.724 ( -3.031 -2.279 0.000) 3.792 20.724 ( 3.031 -2.279 0.000) 3.792 20.819 ( -0.175 3.342 0.000) 3.347 20.819 ( 0.175 3.342 0.000) 3.347 21.126 ( -1.276 -1.230 0.000) 1.772 21.126 ( 1.276 -1.230 0.000) 1.772 21.287 ( -0.257 -1.224 0.000) 1.250 21.287 ( 0.257 -1.224 0.000) 1.250 21.400 ( -0.394 -2.485 0.000) 2.516 21.400 ( 0.394 -2.485 0.000) 2.516 22.106 ( -0.178 2.559 0.000) 2.565 22.106 ( 0.178 2.559 0.000) 2.565 22.216 ( -0.338 -0.258 0.000) 0.425 22.216 ( 0.338 -0.258 0.000) 0.425 22.416 ( -0.107 0.226 0.000) 0.250 22.416 ( 0.107 0.226 0.000) 0.250 22.490 ( -0.452 -0.273 0.000) 0.528 22.490 ( 0.452 -0.273 0.000) 0.528 22.707 ( -2.864 2.126 0.000) 3.567 22.707 ( 2.864 2.126 0.000) 3.567 22.829 ( -1.265 -3.886 0.000) 4.087 22.829 ( 1.265 -3.886 0.000) 4.087 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 0.000 25.470) 25.470 0.556 ( 0.000 0.000 27.278) 27.278 1.093 ( 0.000 0.000 52.463) 52.463 1.772 ( 0.000 0.000 -8.916) 8.916 1.776 ( 0.000 0.000 6.211) 6.211 1.787 ( 0.000 0.000 8.631) 8.631 1.789 ( 0.000 0.000 12.931) 12.931 1.851 ( 0.000 0.000 -1.151) 1.151 1.954 ( 0.000 0.000 8.314) 8.314 2.027 ( 0.000 0.000 -11.196) 11.196 2.087 ( 0.000 0.000 5.309) 5.309 2.246 ( 0.000 0.000 7.160) 7.160 2.437 ( 0.000 0.000 2.365) 2.365 2.457 ( 0.000 0.000 1.749) 1.749 2.498 ( 0.000 0.000 1.767) 1.767 2.571 ( 0.000 0.000 -3.646) 3.646 2.729 ( 0.000 0.000 -0.642) 0.642 2.741 ( 0.000 0.000 0.659) 0.659 2.791 ( 0.000 0.000 -3.808) 3.808 2.895 ( 0.000 0.000 -3.648) 3.648 2.950 ( 0.000 0.000 4.848) 4.848 2.973 ( 0.000 0.000 -3.625) 3.625 3.007 ( 0.000 0.000 1.405) 1.405 3.173 ( 0.000 0.000 4.741) 4.741 3.189 ( 0.000 0.000 -0.162) 0.162 3.220 ( 0.000 0.000 -1.858) 1.858 3.274 ( 0.000 0.000 -2.675) 2.675 3.299 ( 0.000 0.000 0.175) 0.175 3.449 ( 0.000 0.000 -3.667) 3.667 3.592 ( 0.000 0.000 3.569) 3.569 3.628 ( 0.000 0.000 1.945) 1.945 3.677 ( 0.000 0.000 7.809) 7.809 3.690 ( 0.000 0.000 4.265) 4.265 3.747 ( 0.000 0.000 -5.913) 5.913 3.817 ( 0.000 0.000 1.446) 1.446 3.930 ( 0.000 0.000 -3.833) 3.833 4.030 ( 0.000 0.000 -8.997) 8.997 4.042 ( 0.000 0.000 -5.949) 5.949 4.063 ( 0.000 0.000 -1.701) 1.701 4.137 ( 0.000 0.000 -10.988) 10.988 4.229 ( 0.000 0.000 -7.813) 7.813 4.234 ( 0.000 0.000 -2.858) 2.858 4.272 ( 0.000 0.000 2.715) 2.715 4.326 ( 0.000 0.000 -0.932) 0.932 4.392 ( 0.000 0.000 3.585) 3.585 4.412 ( 0.000 0.000 -1.751) 1.751 4.515 ( 0.000 0.000 -5.782) 5.782 4.547 ( 0.000 0.000 -3.998) 3.998 4.585 ( 0.000 0.000 1.591) 1.591 4.614 ( 0.000 0.000 -2.714) 2.714 4.743 ( 0.000 0.000 -1.629) 1.629 4.780 ( 0.000 0.000 5.535) 5.535 4.827 ( 0.000 0.000 -0.783) 0.783 4.849 ( 0.000 0.000 0.864) 0.864 4.860 ( 0.000 0.000 1.465) 1.465 4.926 ( 0.000 0.000 -4.163) 4.163 5.002 ( 0.000 0.000 0.610) 0.610 5.101 ( 0.000 0.000 -1.975) 1.975 5.121 ( 0.000 0.000 0.947) 0.947 5.125 ( 0.000 0.000 0.496) 0.496 5.287 ( 0.000 0.000 -3.473) 3.473 5.327 ( 0.000 0.000 3.866) 3.866 5.366 ( 0.000 0.000 3.225) 3.225 5.393 ( 0.000 0.000 -3.613) 3.613 5.464 ( 0.000 0.000 -1.602) 1.602 5.473 ( 0.000 0.000 -0.579) 0.579 5.647 ( 0.000 0.000 -1.488) 1.488 5.662 ( 0.000 0.000 2.070) 2.070 5.677 ( 0.000 0.000 -2.483) 2.483 5.747 ( 0.000 0.000 5.360) 5.360 5.764 ( 0.000 0.000 -3.124) 3.124 5.849 ( 0.000 0.000 2.693) 2.693 5.866 ( 0.000 0.000 -0.107) 0.107 5.950 ( 0.000 0.000 0.460) 0.460 5.991 ( 0.000 0.000 -0.714) 0.714 6.035 ( 0.000 0.000 -0.165) 0.165 6.073 ( 0.000 0.000 -2.109) 2.109 6.099 ( 0.000 0.000 0.858) 0.858 6.228 ( 0.000 0.000 3.431) 3.431 6.232 ( 0.000 0.000 4.936) 4.936 6.245 ( 0.000 0.000 -4.070) 4.070 6.293 ( 0.000 0.000 4.353) 4.353 6.300 ( 0.000 0.000 0.181) 0.181 6.378 ( 0.000 0.000 -1.948) 1.948 6.389 ( 0.000 0.000 0.675) 0.675 6.474 ( 0.000 0.000 -4.222) 4.222 6.596 ( 0.000 0.000 4.566) 4.566 6.622 ( 0.000 0.000 -2.297) 2.297 6.720 ( 0.000 0.000 -1.196) 1.196 6.725 ( 0.000 0.000 -2.672) 2.672 6.745 ( 0.000 0.000 -2.094) 2.094 6.936 ( 0.000 0.000 0.222) 0.222 7.292 ( 0.000 0.000 -4.012) 4.012 7.356 ( 0.000 0.000 -2.941) 2.941 7.523 ( 0.000 0.000 -0.968) 0.968 7.561 ( 0.000 0.000 -1.288) 1.288 8.631 ( 0.000 0.000 1.949) 1.949 8.642 ( 0.000 0.000 5.411) 5.411 8.800 ( 0.000 0.000 3.084) 3.084 8.839 ( 0.000 0.000 -3.249) 3.249 8.956 ( 0.000 0.000 2.652) 2.652 9.038 ( 0.000 0.000 5.106) 5.106 9.083 ( 0.000 0.000 1.382) 1.382 9.239 ( 0.000 0.000 1.986) 1.986 9.488 ( 0.000 0.000 1.555) 1.555 9.676 ( 0.000 0.000 -4.214) 4.214 9.677 ( 0.000 0.000 -2.820) 2.820 9.736 ( 0.000 0.000 -4.187) 4.187 9.778 ( 0.000 0.000 1.816) 1.816 9.997 ( 0.000 0.000 -4.004) 4.004 10.115 ( 0.000 0.000 1.853) 1.853 10.187 ( 0.000 0.000 1.336) 1.336 10.208 ( 0.000 0.000 2.091) 2.091 10.264 ( 0.000 0.000 1.396) 1.396 10.391 ( 0.000 0.000 -2.771) 2.771 10.436 ( 0.000 0.000 5.252) 5.252 10.555 ( 0.000 0.000 3.557) 3.557 10.653 ( 0.000 0.000 -8.946) 8.946 10.729 ( 0.000 0.000 -1.183) 1.183 10.897 ( 0.000 0.000 2.661) 2.661 10.940 ( 0.000 0.000 -3.509) 3.509 11.041 ( 0.000 0.000 -0.156) 0.156 11.119 ( 0.000 0.000 0.695) 0.695 11.451 ( 0.000 0.000 -4.255) 4.255 11.546 ( 0.000 0.000 1.291) 1.291 11.592 ( 0.000 0.000 0.799) 0.799 11.630 ( 0.000 0.000 1.815) 1.815 11.632 ( 0.000 0.000 0.384) 0.384 11.797 ( 0.000 0.000 3.629) 3.629 12.039 ( 0.000 0.000 3.908) 3.908 12.054 ( 0.000 0.000 -3.186) 3.186 12.063 ( 0.000 0.000 3.162) 3.162 12.349 ( 0.000 0.000 3.348) 3.348 12.366 ( 0.000 0.000 -1.445) 1.445 12.537 ( 0.000 0.000 -4.794) 4.794 12.560 ( 0.000 0.000 -1.882) 1.882 19.163 ( 0.000 0.000 4.122) 4.122 19.232 ( 0.000 0.000 1.641) 1.641 19.383 ( 0.000 0.000 -1.803) 1.803 19.399 ( 0.000 0.000 -1.638) 1.638 20.052 ( 0.000 0.000 1.115) 1.115 20.077 ( 0.000 0.000 -0.234) 0.234 20.143 ( 0.000 0.000 0.304) 0.304 20.192 ( 0.000 0.000 -0.678) 0.678 20.317 ( 0.000 0.000 3.480) 3.480 20.341 ( 0.000 0.000 2.866) 2.866 20.378 ( 0.000 0.000 8.209) 8.209 20.501 ( 0.000 0.000 -0.519) 0.519 20.682 ( 0.000 0.000 -3.713) 3.713 20.717 ( 0.000 0.000 0.090) 0.090 20.770 ( 0.000 0.000 -1.470) 1.470 20.949 ( 0.000 0.000 -4.556) 4.556 21.482 ( 0.000 0.000 2.700) 2.700 21.655 ( 0.000 0.000 1.303) 1.303 21.767 ( 0.000 0.000 -3.898) 3.898 21.787 ( 0.000 0.000 -1.816) 1.816 21.940 ( 0.000 0.000 2.048) 2.048 22.010 ( 0.000 0.000 0.166) 0.166 22.014 ( 0.000 0.000 0.010) 0.010 22.082 ( 0.000 0.000 -1.633) 1.633 22.260 ( 0.000 0.000 1.186) 1.186 22.379 ( 0.000 0.000 -1.276) 1.276 22.464 ( 0.000 0.000 2.149) 2.149 22.487 ( 0.000 0.000 0.088) 0.088 22.508 ( 0.000 0.000 0.152) 0.152 22.693 ( 0.000 0.000 -2.566) 2.566 23.139 ( 0.000 0.000 -2.523) 2.523 23.157 ( 0.000 0.000 -2.874) 2.874 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 19.211 0.000 19.995) 27.728 0.837 ( 20.955 0.000 21.879) 30.295 1.358 ( 27.893 0.000 34.427) 44.308 1.507 ( -18.676 0.000 14.566) 23.684 1.534 ( -15.515 0.000 10.663) 18.825 1.865 ( 4.067 0.000 2.803) 4.940 1.881 ( 1.390 0.000 10.707) 10.796 1.983 ( 1.630 0.000 -10.169) 10.298 2.012 ( 14.588 0.000 -4.301) 15.209 2.063 ( 5.889 0.000 1.953) 6.204 2.299 ( 11.933 0.000 1.360) 12.010 2.310 ( 5.421 0.000 1.980) 5.772 2.437 ( 5.719 0.000 -0.151) 5.721 2.459 ( 1.065 0.000 -1.884) 2.164 2.605 ( 7.854 0.000 -2.363) 8.202 2.619 ( -13.598 0.000 5.210) 14.562 2.668 ( 9.655 0.000 -0.772) 9.686 2.714 ( -10.460 0.000 -1.419) 10.556 2.808 ( 5.901 0.000 1.840) 6.181 2.851 ( -14.997 0.000 1.464) 15.068 2.915 ( 2.002 0.000 2.288) 3.040 2.936 ( -10.141 0.000 -2.489) 10.442 2.946 ( 3.188 0.000 1.257) 3.427 3.023 ( -6.257 0.000 1.082) 6.350 3.106 ( -6.993 0.000 2.685) 7.491 3.109 ( -9.300 0.000 1.758) 9.464 3.210 ( -7.227 0.000 0.800) 7.272 3.361 ( 6.852 0.000 -4.343) 8.112 3.390 ( -5.431 0.000 3.908) 6.690 3.508 ( -5.224 0.000 -0.415) 5.240 3.644 ( 3.219 0.000 5.203) 6.118 3.717 ( 4.572 0.000 -2.219) 5.082 3.789 ( 2.364 0.000 -3.319) 4.075 3.835 ( 5.200 0.000 -5.579) 7.627 3.840 ( 0.879 0.000 2.296) 2.459 3.947 ( 1.952 0.000 -3.741) 4.219 3.977 ( -2.878 0.000 -5.368) 6.090 4.068 ( -1.086 0.000 0.525) 1.206 4.071 ( 2.511 0.000 -4.737) 5.361 4.130 ( -0.486 0.000 -9.025) 9.038 4.166 ( -5.188 0.000 -3.183) 6.086 4.183 ( -4.598 0.000 -2.757) 5.362 4.211 ( -1.863 0.000 -1.323) 2.285 4.295 ( -4.484 0.000 -0.676) 4.534 4.372 ( -2.985 0.000 -1.450) 3.319 4.400 ( -3.515 0.000 1.699) 3.904 4.526 ( -0.735 0.000 -5.731) 5.778 4.542 ( -1.955 0.000 -0.221) 1.968 4.580 ( 0.798 0.000 -2.279) 2.415 4.621 ( 5.071 0.000 -1.197) 5.210 4.646 ( -5.891 0.000 -1.505) 6.080 4.733 ( -1.475 0.000 7.859) 7.996 4.799 ( -0.725 0.000 -0.657) 0.979 4.840 ( -2.007 0.000 1.647) 2.596 4.865 ( 0.039 0.000 -1.560) 1.561 4.929 ( -0.221 0.000 0.683) 0.718 4.971 ( 1.657 0.000 -2.501) 3.000 5.052 ( -1.803 0.000 1.951) 2.656 5.171 ( -1.598 0.000 -3.332) 3.695 5.176 ( -1.384 0.000 -3.289) 3.569 5.288 ( -2.846 0.000 1.477) 3.207 5.300 ( -1.061 0.000 1.690) 1.995 5.370 ( 0.895 0.000 -1.992) 2.184 5.382 ( 4.156 0.000 -6.769) 7.943 5.525 ( 6.643 0.000 -2.929) 7.260 5.551 ( 0.175 0.000 2.564) 2.570 5.589 ( -1.208 0.000 1.655) 2.049 5.673 ( -1.209 0.000 1.670) 2.062 5.734 ( -1.390 0.000 4.791) 4.988 5.746 ( 2.582 0.000 3.851) 4.637 5.782 ( 5.086 0.000 -2.276) 5.572 5.865 ( 1.074 0.000 -2.720) 2.924 5.911 ( 3.687 0.000 0.561) 3.729 5.984 ( 2.484 0.000 -1.054) 2.699 6.013 ( 2.493 0.000 -1.039) 2.701 6.061 ( -4.292 0.000 0.803) 4.366 6.067 ( 0.179 0.000 -2.833) 2.838 6.099 ( 4.384 0.000 -1.207) 4.547 6.154 ( -3.559 0.000 2.281) 4.227 6.254 ( -2.352 0.000 3.789) 4.460 6.276 ( 0.356 0.000 -3.682) 3.699 6.284 ( 1.095 0.000 2.149) 2.412 6.355 ( 8.218 0.000 -2.190) 8.505 6.434 ( 5.780 0.000 -1.504) 5.972 6.440 ( 0.824 0.000 -0.837) 1.174 6.502 ( 3.345 0.000 -3.311) 4.706 6.535 ( -2.031 0.000 3.473) 4.023 6.602 ( 0.210 0.000 0.683) 0.715 6.677 ( -4.172 0.000 -2.039) 4.643 6.728 ( -1.564 0.000 0.343) 1.602 6.754 ( 0.690 0.000 -0.867) 1.108 6.943 ( -2.806 0.000 -2.252) 3.598 7.238 ( 1.498 0.000 1.368) 2.028 7.455 ( 4.513 0.000 -3.604) 5.776 7.459 ( -6.088 0.000 0.066) 6.089 7.558 ( -1.171 0.000 -1.680) 2.048 8.650 ( 0.975 0.000 4.451) 4.556 8.652 ( 1.958 0.000 2.006) 2.804 8.828 ( 2.558 0.000 2.649) 3.682 8.845 ( -0.302 0.000 -1.279) 1.315 8.938 ( -1.590 0.000 3.074) 3.461 9.006 ( -3.130 0.000 4.902) 5.816 9.138 ( 5.905 0.000 0.975) 5.985 9.261 ( 2.188 0.000 -2.197) 3.101 9.492 ( -2.250 0.000 3.274) 3.973 9.555 ( -8.462 0.000 -0.756) 8.495 9.642 ( -0.886 0.000 -1.400) 1.657 9.764 ( -1.270 0.000 -2.437) 2.748 9.889 ( 9.499 0.000 -3.237) 10.035 10.022 ( 3.203 0.000 -2.455) 4.036 10.093 ( -2.229 0.000 -1.364) 2.614 10.194 ( -2.405 0.000 0.868) 2.557 10.241 ( 3.331 0.000 -0.536) 3.374 10.306 ( 6.129 0.000 1.336) 6.273 10.340 ( -5.489 0.000 4.132) 6.870 10.405 ( 3.451 0.000 -1.369) 3.713 10.545 ( -3.347 0.000 2.862) 4.404 10.682 ( 2.439 0.000 -8.431) 8.777 10.691 ( -4.028 0.000 -1.674) 4.362 10.850 ( -9.026 0.000 -6.081) 10.883 10.928 ( 4.436 0.000 2.910) 5.305 11.105 ( 6.214 0.000 0.718) 6.255 11.117 ( -1.872 0.000 0.774) 2.026 11.383 ( -7.621 0.000 0.637) 7.647 11.548 ( 2.199 0.000 0.150) 2.204 11.619 ( -1.045 0.000 0.741) 1.281 11.639 ( 0.491 0.000 0.800) 0.939 11.641 ( 2.158 0.000 -2.256) 3.122 11.827 ( 4.104 0.000 4.049) 5.765 12.009 ( -3.045 0.000 3.174) 4.398 12.054 ( -0.055 0.000 -0.813) 0.814 12.066 ( -0.206 0.000 3.646) 3.652 12.243 ( -4.400 0.000 9.865) 10.802 12.293 ( -5.569 0.000 0.296) 5.577 12.602 ( 4.851 0.000 -5.789) 7.553 12.653 ( 3.766 0.000 -8.496) 9.293 19.165 ( 0.272 0.000 4.171) 4.180 19.202 ( -2.203 0.000 3.927) 4.502 19.386 ( 0.274 0.000 -1.804) 1.825 19.397 ( -0.246 0.000 -1.677) 1.695 20.030 ( -1.564 0.000 2.407) 2.871 20.076 ( -6.896 0.000 6.715) 9.626 20.097 ( 1.420 0.000 -0.513) 1.509 20.145 ( -1.461 0.000 -0.194) 1.474 20.311 ( -0.425 0.000 4.020) 4.043 20.317 ( -1.415 0.000 4.143) 4.378 20.385 ( 0.646 0.000 7.744) 7.771 20.411 ( -2.216 0.000 9.585) 9.838 20.636 ( 0.039 0.000 -3.004) 3.004 20.672 ( -1.012 0.000 -3.691) 3.827 20.972 ( 2.316 0.000 -5.246) 5.735 20.981 ( 6.396 0.000 -10.187) 12.028 21.482 ( 0.066 0.000 3.414) 3.415 21.560 ( -6.455 0.000 7.534) 9.921 21.782 ( 1.499 0.000 -3.880) 4.160 21.796 ( 1.131 0.000 -1.700) 2.041 21.928 ( -1.148 0.000 2.155) 2.442 21.941 ( -3.283 0.000 1.918) 3.802 22.009 ( 0.283 0.000 -0.266) 0.388 22.067 ( -1.618 0.000 -1.521) 2.221 22.257 ( -0.328 0.000 1.391) 1.429 22.265 ( -2.554 0.000 4.221) 4.934 22.391 ( 1.358 0.000 -1.391) 1.944 22.467 ( -2.521 0.000 -0.995) 2.710 22.667 ( 7.511 0.000 0.396) 7.522 22.995 ( -9.635 0.000 -0.038) 9.635 23.098 ( 19.109 0.000 -20.535) 28.051 23.248 ( 3.704 0.000 -6.851) 7.788 ======================= Grid point 47 (18/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -17.815 0.000 14.120) 22.733 1.131 ( 17.815 0.000 14.120) 22.733 1.177 ( -14.255 0.000 19.325) 24.014 1.177 ( 14.255 0.000 19.325) 24.014 1.871 ( -1.563 0.000 8.626) 8.766 1.871 ( 1.563 0.000 8.626) 8.766 2.021 ( -6.151 0.000 3.498) 7.076 2.021 ( 6.151 0.000 3.498) 7.076 2.103 ( -22.206 0.000 9.663) 24.217 2.103 ( 22.206 0.000 9.663) 24.217 2.313 ( -13.412 0.000 -5.101) 14.349 2.313 ( 13.412 0.000 -5.101) 14.349 2.475 ( -9.319 0.000 -1.043) 9.377 2.475 ( 9.319 0.000 -1.043) 9.377 2.558 ( -5.749 0.000 1.386) 5.914 2.558 ( 5.749 0.000 1.386) 5.914 2.677 ( -5.886 0.000 -2.363) 6.343 2.677 ( 5.886 0.000 -2.363) 6.343 2.784 ( -9.242 0.000 -2.380) 9.543 2.784 ( 9.242 0.000 -2.380) 9.543 2.924 ( -8.785 0.000 -1.185) 8.865 2.924 ( 8.785 0.000 -1.185) 8.865 2.965 ( -2.530 0.000 1.791) 3.100 2.965 ( 2.530 0.000 1.791) 3.100 3.053 ( -8.750 0.000 1.292) 8.845 3.053 ( 8.750 0.000 1.292) 8.845 3.203 ( -12.748 0.000 9.716) 16.028 3.203 ( 12.748 0.000 9.716) 16.028 3.455 ( -2.547 0.000 -5.673) 6.219 3.455 ( 2.547 0.000 -5.673) 6.219 3.704 ( -3.182 0.000 2.960) 4.346 3.704 ( 3.182 0.000 2.960) 4.346 3.821 ( -0.202 0.000 -1.405) 1.420 3.821 ( 0.202 0.000 -1.405) 1.420 3.934 ( -2.740 0.000 -6.974) 7.493 3.934 ( 2.740 0.000 -6.974) 7.493 3.997 ( -5.096 0.000 -4.484) 6.787 3.997 ( 5.096 0.000 -4.484) 6.787 4.105 ( -0.021 0.000 -2.164) 2.164 4.105 ( 0.021 0.000 -2.164) 2.164 4.153 ( -3.084 0.000 -2.343) 3.873 4.153 ( 3.084 0.000 -2.343) 3.873 4.217 ( -2.707 0.000 -3.928) 4.770 4.217 ( 2.707 0.000 -3.928) 4.770 4.321 ( -0.272 0.000 0.453) 0.528 4.321 ( 0.272 0.000 0.453) 0.528 4.525 ( -0.122 0.000 -3.601) 3.603 4.525 ( 0.122 0.000 -3.601) 3.603 4.585 ( -0.368 0.000 -1.449) 1.495 4.585 ( 0.368 0.000 -1.449) 1.495 4.719 ( -0.642 0.000 4.250) 4.298 4.719 ( 0.642 0.000 4.250) 4.298 4.810 ( -0.067 0.000 -0.050) 0.083 4.810 ( 0.067 0.000 -0.050) 0.083 4.886 ( -1.937 0.000 -1.730) 2.598 4.886 ( 1.937 0.000 -1.730) 2.598 5.028 ( -3.801 0.000 -1.768) 4.192 5.028 ( 3.801 0.000 -1.768) 4.192 5.129 ( -0.560 0.000 -1.524) 1.624 5.129 ( 0.560 0.000 -1.524) 1.624 5.283 ( -0.441 0.000 1.899) 1.949 5.283 ( 0.441 0.000 1.899) 1.949 5.416 ( -0.058 0.000 -5.874) 5.874 5.416 ( 0.058 0.000 -5.874) 5.874 5.553 ( -0.575 0.000 0.209) 0.611 5.553 ( 0.575 0.000 0.209) 0.611 5.621 ( -3.218 0.000 5.316) 6.214 5.621 ( 3.218 0.000 5.316) 6.214 5.732 ( -1.082 0.000 2.975) 3.166 5.732 ( 1.082 0.000 2.975) 3.166 5.883 ( -1.039 0.000 -1.720) 2.010 5.883 ( 1.039 0.000 -1.720) 2.010 5.965 ( -2.780 0.000 1.068) 2.978 5.965 ( 2.780 0.000 1.068) 2.978 6.022 ( -0.000 0.000 0.031) 0.031 6.022 ( 0.000 0.000 0.031) 0.031 6.102 ( -2.045 0.000 -1.796) 2.722 6.102 ( 2.045 0.000 -1.796) 2.722 6.193 ( -4.633 0.000 0.451) 4.655 6.193 ( 4.633 0.000 0.451) 4.655 6.275 ( -0.042 0.000 -0.351) 0.353 6.275 ( 0.042 0.000 -0.351) 0.353 6.422 ( -0.009 0.000 -6.004) 6.004 6.422 ( 0.009 0.000 -6.004) 6.004 6.519 ( -3.013 0.000 -2.049) 3.644 6.519 ( 3.013 0.000 -2.049) 3.644 6.588 ( -4.036 0.000 1.862) 4.445 6.588 ( 4.036 0.000 1.862) 4.445 6.687 ( -2.837 0.000 0.792) 2.945 6.687 ( 2.837 0.000 0.792) 2.945 6.812 ( -8.101 0.000 0.390) 8.111 6.812 ( 8.101 0.000 0.390) 8.111 7.333 ( -7.303 0.000 1.517) 7.459 7.333 ( 7.303 0.000 1.517) 7.459 7.518 ( -2.509 0.000 -2.027) 3.226 7.518 ( 2.509 0.000 -2.027) 3.226 8.668 ( -0.449 0.000 2.779) 2.815 8.668 ( 0.449 0.000 2.779) 2.815 8.848 ( -0.157 0.000 0.709) 0.727 8.848 ( 0.157 0.000 0.709) 0.727 8.944 ( -1.095 0.000 4.877) 4.998 8.944 ( 1.095 0.000 4.877) 4.998 9.258 ( -3.783 0.000 -2.847) 4.735 9.258 ( 3.783 0.000 -2.847) 4.735 9.443 ( -2.066 0.000 4.325) 4.793 9.443 ( 2.066 0.000 4.325) 4.793 9.699 ( -4.814 0.000 -1.115) 4.941 9.699 ( 4.814 0.000 -1.115) 4.941 10.026 ( -5.552 0.000 -3.757) 6.704 10.026 ( 5.552 0.000 -3.757) 6.704 10.108 ( -5.380 0.000 -1.934) 5.717 10.108 ( 5.380 0.000 -1.934) 5.717 10.281 ( -0.319 0.000 1.602) 1.634 10.281 ( 0.319 0.000 1.602) 1.634 10.449 ( -5.944 0.000 1.229) 6.070 10.449 ( 5.944 0.000 1.229) 6.070 10.542 ( -9.881 0.000 -2.628) 10.225 10.542 ( 9.881 0.000 -2.628) 10.225 10.732 ( -1.300 0.000 -6.769) 6.892 10.732 ( 1.300 0.000 -6.769) 6.892 11.037 ( -3.043 0.000 2.115) 3.705 11.037 ( 3.043 0.000 2.115) 3.705 11.235 ( -6.962 0.000 1.919) 7.221 11.235 ( 6.962 0.000 1.919) 7.221 11.591 ( -0.770 0.000 0.416) 0.875 11.591 ( 0.770 0.000 0.416) 0.875 11.649 ( -0.195 0.000 -0.858) 0.880 11.649 ( 0.195 0.000 -0.858) 0.880 11.928 ( -5.713 0.000 3.234) 6.565 11.928 ( 5.713 0.000 3.234) 6.565 12.056 ( -0.225 0.000 2.157) 2.169 12.056 ( 0.225 0.000 2.157) 2.169 12.225 ( -1.592 0.000 5.019) 5.265 12.225 ( 1.592 0.000 5.019) 5.265 12.665 ( -0.972 0.000 -7.470) 7.533 12.665 ( 0.972 0.000 -7.470) 7.533 19.175 ( -0.150 0.000 4.347) 4.349 19.175 ( 0.150 0.000 4.347) 4.349 19.392 ( -0.052 0.000 -1.755) 1.756 19.392 ( 0.052 0.000 -1.755) 1.756 20.016 ( -0.043 0.000 5.346) 5.346 20.016 ( 0.043 0.000 5.346) 5.346 20.121 ( -1.056 0.000 -0.596) 1.213 20.121 ( 1.056 0.000 -0.596) 1.213 20.307 ( -0.000 0.000 4.445) 4.445 20.307 ( 0.000 0.000 4.445) 4.445 20.395 ( -0.217 0.000 7.798) 7.801 20.395 ( 0.217 0.000 7.798) 7.801 20.651 ( -0.407 0.000 -3.702) 3.724 20.651 ( 0.407 0.000 -3.702) 3.724 21.011 ( -0.592 0.000 -7.456) 7.479 21.011 ( 0.592 0.000 -7.456) 7.479 21.493 ( -0.808 0.000 5.729) 5.786 21.493 ( 0.808 0.000 5.729) 5.786 21.806 ( -0.126 0.000 -3.381) 3.383 21.806 ( 0.126 0.000 -3.381) 3.383 21.912 ( -0.001 0.000 2.149) 2.149 21.912 ( 0.001 0.000 2.149) 2.149 22.032 ( -2.018 0.000 -1.130) 2.313 22.032 ( 2.018 0.000 -1.130) 2.313 22.252 ( -0.004 0.000 2.105) 2.105 22.252 ( 0.004 0.000 2.105) 2.105 22.424 ( -2.194 0.000 -1.490) 2.652 22.424 ( 2.194 0.000 -1.490) 2.652 22.821 ( -9.716 0.000 1.088) 9.777 22.821 ( 9.716 0.000 1.088) 9.777 23.264 ( -2.449 0.000 -13.206) 13.431 23.264 ( 2.449 0.000 -13.206) 13.431 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 0.000 19.391 16.622) 25.540 0.874 ( 0.000 21.670 20.066) 29.533 1.381 ( 0.000 27.003 36.312) 45.252 1.738 ( 0.000 0.769 4.256) 4.325 1.748 ( 0.000 -2.168 8.888) 9.149 1.858 ( 0.000 4.831 -6.902) 8.425 1.869 ( 0.000 4.252 9.092) 10.037 1.946 ( 0.000 8.367 6.804) 10.784 1.990 ( 0.000 6.757 -0.451) 6.772 2.102 ( 0.000 5.127 -1.910) 5.471 2.146 ( 0.000 5.270 3.404) 6.274 2.320 ( 0.000 7.872 2.555) 8.276 2.449 ( 0.000 0.771 4.464) 4.530 2.465 ( 0.000 1.008 1.141) 1.522 2.532 ( 0.000 2.798 2.646) 3.851 2.558 ( 0.000 0.835 -4.270) 4.351 2.724 ( 0.000 -0.060 -0.828) 0.830 2.753 ( 0.000 -2.733 -2.530) 3.724 2.781 ( 0.000 4.868 -0.561) 4.901 2.890 ( 0.000 -2.205 -1.997) 2.975 2.935 ( 0.000 0.516 5.170) 5.196 2.980 ( 0.000 -0.900 -2.728) 2.872 3.031 ( 0.000 1.343 -1.151) 1.768 3.129 ( 0.000 -2.904 -2.690) 3.958 3.231 ( 0.000 2.572 0.575) 2.635 3.256 ( 0.000 3.909 -0.367) 3.926 3.307 ( 0.000 2.212 -5.202) 5.653 3.324 ( 0.000 3.167 1.382) 3.456 3.508 ( 0.000 4.371 -2.758) 5.168 3.521 ( 0.000 -2.349 1.324) 2.696 3.649 ( 0.000 -3.985 3.552) 5.339 3.661 ( 0.000 -0.322 0.878) 0.935 3.697 ( 0.000 -0.768 1.617) 1.790 3.799 ( 0.000 -10.295 -0.719) 10.320 3.806 ( 0.000 5.157 1.698) 5.429 3.834 ( 0.000 1.057 0.698) 1.267 3.950 ( 0.000 -6.099 -1.950) 6.403 3.963 ( 0.000 -4.721 -6.234) 7.820 4.062 ( 0.000 -2.018 -5.871) 6.209 4.120 ( 0.000 -4.640 -5.260) 7.014 4.121 ( 0.000 0.803 -4.140) 4.218 4.218 ( 0.000 -6.938 -3.525) 7.782 4.262 ( 0.000 -4.717 0.639) 4.760 4.294 ( 0.000 -0.621 0.354) 0.715 4.361 ( 0.000 2.378 -4.302) 4.916 4.430 ( 0.000 1.465 -2.583) 2.970 4.503 ( 0.000 -2.033 1.942) 2.812 4.544 ( 0.000 -1.031 1.054) 1.474 4.580 ( 0.000 -0.717 -4.471) 4.528 4.689 ( 0.000 4.867 -6.822) 8.380 4.761 ( 0.000 -2.109 1.358) 2.508 4.798 ( 0.000 3.309 2.514) 4.155 4.809 ( 0.000 -1.841 -1.614) 2.448 4.890 ( 0.000 3.114 0.593) 3.169 4.905 ( 0.000 4.694 -0.248) 4.700 5.010 ( 0.000 5.804 0.556) 5.831 5.057 ( 0.000 -0.240 -1.766) 1.782 5.072 ( 0.000 6.303 1.717) 6.533 5.130 ( 0.000 -1.076 -2.547) 2.765 5.131 ( 0.000 -0.636 -1.705) 1.820 5.249 ( 0.000 0.052 -0.379) 0.382 5.262 ( 0.000 -1.996 -4.671) 5.080 5.382 ( 0.000 2.689 4.147) 4.942 5.454 ( 0.000 -1.220 -2.992) 3.231 5.527 ( 0.000 2.687 -0.539) 2.741 5.569 ( 0.000 5.660 -1.292) 5.806 5.620 ( 0.000 -1.656 -0.673) 1.788 5.627 ( 0.000 -1.951 -1.417) 2.411 5.725 ( 0.000 3.231 1.431) 3.533 5.736 ( 0.000 0.714 2.311) 2.419 5.790 ( 0.000 0.326 2.188) 2.213 5.851 ( 0.000 2.271 4.036) 4.631 5.899 ( 0.000 -4.482 2.373) 5.071 5.919 ( 0.000 -0.293 -1.965) 1.986 6.016 ( 0.000 -1.747 3.363) 3.790 6.021 ( 0.000 -0.616 -1.694) 1.802 6.075 ( 0.000 1.666 0.179) 1.675 6.086 ( 0.000 3.154 -0.721) 3.235 6.203 ( 0.000 -1.579 3.064) 3.447 6.214 ( 0.000 0.098 3.360) 3.362 6.216 ( 0.000 -2.250 1.406) 2.653 6.313 ( 0.000 -0.014 -0.478) 0.479 6.320 ( 0.000 2.677 -3.384) 4.314 6.396 ( 0.000 3.198 -3.348) 4.630 6.441 ( 0.000 -2.466 -0.269) 2.480 6.472 ( 0.000 5.387 -1.043) 5.487 6.611 ( 0.000 0.294 -4.057) 4.068 6.651 ( 0.000 4.101 3.348) 5.294 6.697 ( 0.000 -1.532 -1.231) 1.965 6.758 ( 0.000 2.313 -0.353) 2.339 6.778 ( 0.000 1.383 -1.488) 2.031 6.918 ( 0.000 -2.103 -3.024) 3.684 7.235 ( 0.000 -1.527 1.043) 1.849 7.341 ( 0.000 -1.208 -2.747) 3.001 7.506 ( 0.000 -1.528 -0.485) 1.603 7.555 ( 0.000 -0.636 -1.181) 1.341 8.560 ( 0.000 -3.788 3.756) 5.335 8.752 ( 0.000 6.235 1.995) 6.546 8.780 ( 0.000 -1.590 1.715) 2.339 8.863 ( 0.000 2.151 -3.421) 4.041 9.006 ( 0.000 3.986 2.572) 4.744 9.031 ( 0.000 1.388 2.888) 3.204 9.139 ( 0.000 4.972 2.189) 5.433 9.242 ( 0.000 0.420 2.531) 2.566 9.473 ( 0.000 -0.993 1.087) 1.472 9.625 ( 0.000 -4.874 -2.677) 5.561 9.628 ( 0.000 -5.320 -3.007) 6.111 9.673 ( 0.000 -2.463 -3.930) 4.638 9.837 ( 0.000 3.035 0.393) 3.060 9.903 ( 0.000 -4.414 -0.221) 4.420 10.086 ( 0.000 -3.703 2.190) 4.302 10.168 ( 0.000 -2.065 0.452) 2.114 10.236 ( 0.000 1.529 -1.849) 2.399 10.242 ( 0.000 -2.539 0.750) 2.648 10.366 ( 0.000 -2.243 -1.985) 2.995 10.446 ( 0.000 0.940 4.568) 4.664 10.461 ( 0.000 -5.798 -2.261) 6.224 10.718 ( 0.000 1.597 -0.943) 1.855 10.721 ( 0.000 -1.352 0.774) 1.558 10.843 ( 0.000 -3.050 2.527) 3.961 10.946 ( 0.000 1.064 -6.608) 6.693 11.050 ( 0.000 2.134 -1.621) 2.680 11.252 ( 0.000 7.284 1.852) 7.516 11.521 ( 0.000 5.988 -3.386) 6.879 11.539 ( 0.000 -0.278 2.150) 2.168 11.619 ( 0.000 2.196 -0.866) 2.361 11.627 ( 0.000 0.528 4.653) 4.683 11.695 ( 0.000 5.856 1.272) 5.993 11.814 ( 0.000 0.522 1.892) 1.962 12.024 ( 0.000 -2.534 -2.235) 3.379 12.044 ( 0.000 0.843 4.332) 4.413 12.083 ( 0.000 1.786 2.507) 3.078 12.327 ( 0.000 -1.896 2.226) 2.924 12.331 ( 0.000 -1.540 -0.716) 1.698 12.525 ( 0.000 -1.463 -3.844) 4.113 12.578 ( 0.000 0.245 -3.078) 3.088 19.142 ( 0.000 -0.747 2.637) 2.741 19.248 ( 0.000 1.000 4.158) 4.276 19.364 ( 0.000 -1.400 -2.609) 2.961 19.411 ( 0.000 0.584 -0.724) 0.931 19.996 ( 0.000 -3.915 3.892) 5.521 20.072 ( 0.000 -0.905 -0.008) 0.905 20.090 ( 0.000 -6.538 8.437) 10.674 20.204 ( 0.000 4.247 0.029) 4.247 20.228 ( 0.000 3.172 -0.803) 3.272 20.334 ( 0.000 -1.720 5.507) 5.769 20.408 ( 0.000 5.075 2.972) 5.881 20.517 ( 0.000 -2.926 -2.541) 3.875 20.654 ( 0.000 3.379 1.018) 3.529 20.875 ( 0.000 7.033 -1.851) 7.272 20.918 ( 0.000 3.744 -4.575) 5.911 21.011 ( 0.000 7.859 -9.730) 12.508 21.431 ( 0.000 -4.674 2.739) 5.417 21.635 ( 0.000 -2.956 2.772) 4.052 21.714 ( 0.000 -5.189 -3.564) 6.295 21.751 ( 0.000 -4.616 -1.349) 4.809 21.918 ( 0.000 -0.579 4.072) 4.113 21.934 ( 0.000 0.555 1.742) 1.829 22.029 ( 0.000 2.102 0.314) 2.125 22.154 ( 0.000 2.316 -3.202) 3.952 22.294 ( 0.000 2.838 0.695) 2.922 22.324 ( 0.000 -1.058 2.114) 2.364 22.478 ( 0.000 0.422 1.932) 1.977 22.515 ( 0.000 1.603 0.192) 1.614 22.541 ( 0.000 -0.005 -3.090) 3.090 22.746 ( 0.000 2.826 -5.365) 6.064 23.116 ( 0.000 -4.082 -2.502) 4.787 23.139 ( 0.000 -1.569 -4.870) 5.116 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.25 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 15.153 15.787 17.712) 28.152 1.014 ( 17.417 17.468 15.310) 29.032 1.563 ( -13.705 7.112 13.338) 20.403 1.576 ( 13.131 17.615 22.468) 31.425 1.661 ( -7.678 9.002 13.217) 17.739 1.798 ( 3.124 1.884 7.638) 8.464 1.885 ( -1.954 0.802 6.813) 7.133 2.021 ( 13.042 1.784 -8.575) 15.710 2.090 ( 5.949 7.608 -2.837) 10.066 2.187 ( 6.122 8.891 2.215) 11.020 2.310 ( 9.658 1.807 -1.019) 9.878 2.353 ( 5.889 5.091 0.740) 7.820 2.448 ( 2.003 1.442 0.341) 2.491 2.487 ( 1.856 0.413 0.703) 2.028 2.569 ( 1.940 0.244 -2.826) 3.436 2.644 ( 4.794 0.201 0.181) 4.801 2.722 ( -4.150 4.645 0.749) 6.273 2.749 ( -1.158 2.927 -0.088) 3.149 2.785 ( 1.381 -1.018 1.838) 2.514 2.857 ( -4.753 1.076 4.322) 6.514 2.916 ( -2.212 0.241 -2.863) 3.626 2.942 ( -2.977 -0.607 -0.616) 3.100 2.989 ( -3.851 3.350 -2.096) 5.518 3.048 ( -11.200 0.774 0.801) 11.255 3.073 ( -4.383 3.191 2.613) 6.019 3.191 ( -6.312 2.192 0.984) 6.754 3.231 ( -8.434 5.382 0.744) 10.032 3.348 ( -2.484 -0.798 1.075) 2.822 3.420 ( 2.229 2.066 -0.292) 3.053 3.480 ( -4.015 -1.537 -1.065) 4.429 3.641 ( 0.850 -0.285 4.062) 4.160 3.692 ( 0.840 -3.162 -0.340) 3.289 3.718 ( 2.485 -5.287 -2.138) 6.221 3.816 ( 0.255 -6.518 -0.670) 6.557 3.842 ( 2.283 -3.824 -1.980) 4.874 3.891 ( 1.879 -4.090 -3.390) 5.635 3.962 ( 1.192 -3.469 -3.160) 4.841 3.980 ( -0.338 1.363 -2.851) 3.178 4.050 ( 2.401 -4.814 -3.112) 6.215 4.093 ( -4.919 -3.149 -4.506) 7.377 4.134 ( -0.815 -2.815 -5.081) 5.866 4.149 ( -1.563 -0.804 -1.837) 2.542 4.206 ( -4.913 -1.562 -2.564) 5.757 4.323 ( -3.806 -1.141 -0.294) 3.984 4.354 ( -0.087 1.307 -1.890) 2.299 4.418 ( -2.399 0.776 -2.991) 3.912 4.508 ( 1.378 -1.524 0.020) 2.055 4.537 ( 2.523 -0.584 -3.311) 4.203 4.587 ( 1.449 0.905 -1.709) 2.416 4.663 ( -3.096 3.768 -3.426) 5.960 4.673 ( -4.930 2.610 -0.531) 5.604 4.734 ( -4.235 -0.151 0.336) 4.251 4.829 ( -1.010 2.641 -1.569) 3.234 4.880 ( -1.623 2.045 0.434) 2.647 4.908 ( -1.892 3.556 3.293) 5.203 4.974 ( 0.929 5.649 1.404) 5.894 5.004 ( 0.148 2.379 -2.088) 3.168 5.059 ( 1.230 -0.311 1.340) 1.845 5.138 ( -1.204 1.993 -3.512) 4.214 5.205 ( -1.322 1.765 2.691) 3.479 5.259 ( -0.743 -1.478 -3.125) 3.536 5.310 ( 2.178 -2.476 -2.683) 4.251 5.363 ( 0.985 -0.189 -1.861) 2.114 5.371 ( -0.236 1.654 0.198) 1.682 5.531 ( -1.199 0.941 -1.014) 1.830 5.580 ( -0.387 0.619 -1.622) 1.778 5.626 ( 1.931 1.472 1.872) 3.066 5.678 ( -0.754 0.242 0.553) 0.966 5.704 ( 2.480 -0.976 4.170) 4.949 5.754 ( 0.393 0.268 3.652) 3.683 5.801 ( 2.133 2.263 -0.699) 3.188 5.858 ( 0.531 -3.480 2.350) 4.232 5.926 ( 1.499 -1.477 1.110) 2.379 5.970 ( 2.309 1.647 -0.999) 3.007 6.005 ( -1.967 -1.680 0.976) 2.765 6.037 ( 1.588 -0.478 -0.016) 1.658 6.076 ( 2.243 -0.514 1.537) 2.767 6.143 ( 2.642 3.817 -0.555) 4.675 6.159 ( -1.747 1.464 -0.211) 2.289 6.228 ( 0.787 -1.386 2.133) 2.663 6.276 ( -0.800 1.940 -1.727) 2.718 6.308 ( 4.698 -0.883 1.140) 4.914 6.368 ( 3.561 0.803 -0.748) 3.726 6.408 ( 4.060 -0.591 -2.526) 4.818 6.450 ( 0.157 -1.761 -1.766) 2.499 6.504 ( 1.016 3.579 -3.603) 5.179 6.575 ( -1.125 1.103 -1.496) 2.172 6.620 ( 0.542 3.415 1.632) 3.823 6.693 ( -2.743 0.961 -0.335) 2.925 6.730 ( -1.951 0.772 0.168) 2.105 6.799 ( 0.795 3.032 -1.070) 3.312 6.911 ( -2.659 -2.573 -2.672) 4.564 7.240 ( 3.043 1.030 1.483) 3.538 7.416 ( 5.081 -2.910 -2.607) 6.409 7.452 ( -5.255 -0.655 0.186) 5.299 7.549 ( -1.216 -0.884 -1.378) 2.040 8.585 ( 3.024 -3.199 3.928) 5.900 8.721 ( -2.580 2.368 2.298) 4.189 8.827 ( 3.162 1.079 1.519) 3.670 8.865 ( 0.178 1.664 -2.796) 3.259 8.967 ( -3.118 2.250 2.196) 4.428 9.043 ( 0.604 3.758 3.749) 5.342 9.170 ( 2.753 2.865 1.377) 4.205 9.267 ( 3.282 1.261 -1.572) 3.851 9.476 ( -2.735 -1.258 3.247) 4.428 9.538 ( -4.538 -1.852 -1.286) 5.067 9.629 ( -0.386 -0.549 -2.019) 2.128 9.750 ( 4.226 -3.766 -3.748) 6.789 9.823 ( 2.491 -3.462 0.709) 4.324 9.966 ( 3.931 -3.688 -1.187) 5.520 10.061 ( -2.298 -3.787 -1.082) 4.560 10.158 ( -3.048 -3.172 -0.951) 4.501 10.227 ( -0.786 0.156 -1.703) 1.882 10.277 ( 4.433 -2.574 0.499) 5.150 10.368 ( 0.267 -2.203 0.351) 2.247 10.406 ( -1.053 1.796 2.349) 3.138 10.491 ( 2.658 -3.432 -0.774) 4.409 10.640 ( -5.490 -2.221 -0.097) 5.923 10.751 ( -1.628 2.319 -2.879) 4.040 10.849 ( -0.289 -1.625 1.445) 2.193 10.900 ( -1.755 0.201 -3.729) 4.127 11.089 ( 4.314 1.719 -0.695) 4.696 11.240 ( -1.391 6.440 2.156) 6.933 11.412 ( -7.853 2.736 1.569) 8.462 11.572 ( 0.965 2.550 -1.454) 3.090 11.632 ( 1.022 -0.252 2.819) 3.009 11.652 ( 1.535 2.864 0.008) 3.250 11.693 ( -0.759 4.296 -0.686) 4.416 11.843 ( 4.221 1.297 3.339) 5.536 12.010 ( -1.887 -0.088 1.778) 2.594 12.045 ( 0.389 -0.335 0.402) 0.652 12.087 ( -0.144 1.959 2.889) 3.493 12.249 ( -3.996 0.454 3.731) 5.486 12.291 ( -4.606 -0.057 2.852) 5.418 12.567 ( 3.661 -2.961 -5.932) 7.573 12.630 ( 2.922 -2.346 -5.196) 6.406 19.141 ( -0.044 -0.705 2.570) 2.665 19.235 ( -0.965 1.822 4.746) 5.175 19.365 ( 0.095 -1.420 -2.687) 3.041 19.410 ( -0.086 0.579 -0.675) 0.894 19.976 ( -1.609 -2.967 4.401) 5.546 20.053 ( -1.425 -2.081 5.218) 5.796 20.100 ( 1.259 -1.128 0.811) 1.875 20.177 ( -2.301 2.611 -0.405) 3.504 20.259 ( 2.332 2.180 1.211) 3.414 20.322 ( -1.103 -0.188 4.046) 4.198 20.424 ( 2.294 4.161 4.596) 6.610 20.529 ( -0.132 2.486 0.295) 2.507 20.639 ( -0.952 1.583 0.646) 1.957 20.740 ( -7.324 7.755 -1.527) 10.776 20.977 ( 3.820 1.429 -4.426) 6.019 21.068 ( 2.234 5.451 -9.289) 11.000 21.435 ( 0.415 -4.269 3.532) 5.556 21.548 ( -5.590 -1.610 5.874) 8.267 21.730 ( 0.878 -4.948 -3.044) 5.875 21.768 ( 0.696 -5.015 -2.846) 5.808 21.899 ( -0.070 0.740 3.067) 3.156 21.954 ( -0.124 1.451 1.887) 2.384 22.033 ( 1.145 2.665 -0.535) 2.950 22.129 ( -2.624 3.672 -2.662) 5.240 22.276 ( -1.403 2.072 1.934) 3.162 22.299 ( -1.293 2.867 2.561) 4.056 22.406 ( -0.083 1.479 -0.929) 1.749 22.481 ( -2.675 1.234 -1.105) 3.146 22.656 ( 7.221 -1.095 0.517) 7.322 22.908 ( 1.676 -6.811 -3.145) 7.687 23.066 ( 4.597 -2.979 -8.973) 10.513 23.198 ( 1.951 -5.288 -6.699) 8.755 ======================= Grid point 52 (21/45) ======================= q-point: (-0.50 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 11.928 16.507) 20.366 1.257 ( -0.000 9.899 15.752) 18.604 1.324 ( 0.000 12.480 11.469) 16.950 1.360 ( -0.000 16.679 13.390) 21.388 1.794 ( 0.000 -2.432 6.994) 7.404 1.855 ( -0.000 -2.891 9.700) 10.122 2.065 ( -0.000 7.784 4.587) 9.035 2.158 ( 0.000 5.858 -2.153) 6.241 2.213 ( -0.000 12.927 11.673) 17.417 2.234 ( 0.000 8.948 5.138) 10.318 2.322 ( -0.000 4.049 -1.524) 4.326 2.368 ( 0.000 4.999 -3.242) 5.958 2.463 ( 0.000 2.306 -1.949) 3.019 2.535 ( 0.000 1.478 1.177) 1.889 2.587 ( 0.000 5.401 -3.008) 6.182 2.614 ( -0.000 -2.606 -3.264) 4.176 2.634 ( 0.000 -2.270 -1.923) 2.975 2.659 ( 0.000 5.222 1.011) 5.319 2.790 ( 0.000 -0.030 -0.632) 0.633 2.816 ( 0.000 -1.321 -3.959) 4.173 2.906 ( 0.000 0.944 1.133) 1.475 2.917 ( -0.000 2.506 1.020) 2.705 3.015 ( -0.000 2.504 2.682) 3.669 3.021 ( 0.000 -0.895 0.536) 1.043 3.061 ( 0.000 3.183 0.334) 3.200 3.075 ( 0.000 6.102 1.646) 6.321 3.160 ( -0.000 0.418 7.047) 7.060 3.260 ( 0.000 1.302 7.470) 7.582 3.431 ( 0.000 -1.171 -6.928) 7.026 3.484 ( 0.000 2.945 -0.871) 3.071 3.629 ( 0.000 -4.969 2.864) 5.735 3.687 ( 0.000 -4.119 0.417) 4.140 3.783 ( 0.000 -3.411 -2.120) 4.016 3.802 ( -0.000 -8.299 -4.286) 9.340 3.861 ( 0.000 -0.246 -3.275) 3.285 3.877 ( 0.000 -6.826 -1.244) 6.938 3.970 ( -0.000 -4.863 -0.546) 4.894 3.987 ( 0.000 -4.475 -3.481) 5.670 4.058 ( -0.000 -3.266 -3.592) 4.855 4.068 ( 0.000 -4.433 -4.669) 6.439 4.130 ( -0.000 -0.367 -2.952) 2.975 4.142 ( 0.000 1.232 -1.486) 1.930 4.189 ( 0.000 -1.424 -2.061) 2.505 4.212 ( 0.000 0.371 -6.910) 6.920 4.349 ( 0.000 1.573 -1.109) 1.924 4.379 ( 0.000 3.490 -2.931) 4.558 4.514 ( 0.000 -0.422 -3.074) 3.103 4.554 ( 0.000 0.915 -1.873) 2.084 4.619 ( 0.000 -1.066 -2.438) 2.661 4.623 ( -0.000 3.258 1.354) 3.529 4.651 ( 0.000 2.381 -2.280) 3.296 4.730 ( 0.000 1.536 2.691) 3.098 4.798 ( 0.000 2.516 -1.782) 3.083 4.871 ( 0.000 1.037 -1.465) 1.795 4.872 ( -0.000 2.256 1.402) 2.656 4.991 ( 0.000 5.178 -0.005) 5.178 5.029 ( 0.000 -0.992 -0.455) 1.092 5.059 ( -0.000 2.138 -1.301) 2.503 5.121 ( 0.000 2.635 -3.438) 4.332 5.157 ( 0.000 2.859 4.515) 5.344 5.260 ( 0.000 -0.640 -2.624) 2.701 5.325 ( 0.000 1.664 4.671) 4.959 5.370 ( 0.000 -1.087 -1.647) 1.974 5.409 ( 0.000 -2.804 -7.377) 7.892 5.530 ( 0.000 -0.194 -2.091) 2.100 5.567 ( 0.000 0.669 -0.179) 0.693 5.637 ( 0.000 0.960 4.576) 4.675 5.662 ( 0.000 2.930 4.004) 4.961 5.729 ( 0.000 -0.443 3.387) 3.416 5.748 ( 0.000 0.966 2.376) 2.565 5.853 ( 0.000 -2.268 -0.924) 2.449 5.864 ( 0.000 -5.607 2.569) 6.167 5.930 ( 0.000 -1.184 -2.429) 2.702 5.954 ( 0.000 0.861 1.903) 2.088 6.003 ( 0.000 0.333 2.288) 2.312 6.073 ( 0.000 0.427 2.042) 2.086 6.116 ( 0.000 -0.856 -1.118) 1.408 6.141 ( 0.000 1.970 -1.639) 2.563 6.167 ( 0.000 0.846 2.767) 2.893 6.226 ( 0.000 1.076 -1.689) 2.003 6.250 ( 0.000 2.832 3.266) 4.323 6.322 ( 0.000 1.950 -3.730) 4.209 6.418 ( -0.000 -2.219 -2.214) 3.135 6.422 ( 0.000 1.303 -5.820) 5.964 6.498 ( 0.000 0.128 -1.897) 1.901 6.531 ( 0.000 -0.977 -2.440) 2.628 6.602 ( 0.000 -1.368 -4.242) 4.457 6.640 ( 0.000 2.682 1.143) 2.916 6.653 ( -0.000 2.585 1.209) 2.854 6.711 ( 0.000 0.216 2.326) 2.336 6.800 ( 0.000 0.889 -1.278) 1.557 6.844 ( 0.000 2.445 0.803) 2.573 7.323 ( 0.000 -0.028 0.723) 0.724 7.351 ( -0.000 1.068 1.876) 2.158 7.477 ( -0.000 -2.917 -2.720) 3.988 7.522 ( 0.000 -0.417 -1.003) 1.086 8.653 ( 0.000 -1.405 2.774) 3.109 8.660 ( -0.000 -0.973 3.570) 3.700 8.848 ( 0.000 1.633 -1.214) 2.034 8.892 ( 0.000 1.925 0.199) 1.935 8.920 ( -0.000 1.288 1.798) 2.212 9.046 ( 0.000 6.172 6.176) 8.731 9.213 ( 0.000 -1.767 -4.993) 5.296 9.311 ( 0.000 2.873 -1.517) 3.249 9.441 ( 0.000 0.563 3.596) 3.640 9.453 ( -0.000 0.480 3.876) 3.906 9.687 ( -0.000 -0.258 -1.766) 1.785 9.711 ( 0.000 0.372 -0.114) 0.389 9.938 ( -0.000 -8.190 -3.905) 9.073 9.965 ( 0.000 -6.224 -0.707) 6.264 10.061 ( 0.000 -2.953 -3.672) 4.712 10.100 ( -0.000 -2.785 -2.768) 3.927 10.197 ( 0.000 -2.080 1.494) 2.562 10.300 ( 0.000 -4.340 1.204) 4.504 10.414 ( 0.000 0.508 1.023) 1.142 10.484 ( 0.000 1.701 1.380) 2.190 10.487 ( -0.000 -2.298 -2.716) 3.558 10.561 ( 0.000 -2.588 -1.987) 3.263 10.676 ( 0.000 -0.359 -5.084) 5.097 10.830 ( 0.000 5.038 -0.018) 5.038 10.937 ( 0.000 -4.411 -0.980) 4.518 11.142 ( 0.000 4.087 5.134) 6.562 11.222 ( 0.000 1.547 -2.000) 2.529 11.315 ( 0.000 5.506 2.924) 6.234 11.580 ( 0.000 1.565 -1.373) 2.082 11.646 ( 0.000 0.393 1.988) 2.027 11.669 ( 0.000 4.229 1.251) 4.410 11.673 ( 0.000 1.385 -1.467) 2.017 11.924 ( 0.000 0.629 2.601) 2.676 11.964 ( 0.000 2.642 3.037) 4.025 12.053 ( 0.000 0.158 0.231) 0.280 12.075 ( -0.000 1.243 1.802) 2.189 12.221 ( -0.000 -0.014 3.557) 3.557 12.238 ( 0.000 1.296 5.524) 5.674 12.605 ( 0.000 -4.122 -7.327) 8.407 12.653 ( 0.000 -2.578 -5.315) 5.907 19.141 ( 0.000 -0.661 2.504) 2.590 19.226 ( 0.000 2.307 5.023) 5.527 19.366 ( 0.000 -1.441 -2.773) 3.125 19.409 ( 0.000 0.578 -0.617) 0.845 19.960 ( 0.000 -2.182 4.054) 4.604 20.039 ( 0.000 -0.673 5.691) 5.730 20.121 ( 0.000 0.061 -0.609) 0.612 20.145 ( 0.000 1.075 -0.722) 1.295 20.286 ( 0.000 1.465 3.432) 3.732 20.306 ( 0.000 0.958 2.510) 2.687 20.479 ( 0.000 4.068 4.408) 5.999 20.490 ( 0.000 7.628 4.877) 9.054 20.644 ( 0.000 3.151 -1.332) 3.421 20.666 ( -0.000 0.267 -1.744) 1.764 21.027 ( 0.000 2.335 -7.162) 7.533 21.072 ( 0.000 4.027 -6.245) 7.431 21.441 ( 0.000 -3.809 4.715) 6.061 21.495 ( 0.000 -1.109 5.446) 5.558 21.742 ( 0.000 -5.145 -2.714) 5.817 21.767 ( 0.000 -5.755 -3.380) 6.675 21.911 ( 0.000 1.515 2.234) 2.699 21.937 ( 0.000 2.042 2.311) 3.084 22.069 ( -0.000 3.218 -1.956) 3.766 22.082 ( 0.000 4.427 -1.317) 4.619 22.266 ( 0.000 2.228 1.663) 2.781 22.288 ( 0.000 2.673 2.217) 3.473 22.430 ( -0.000 1.019 -1.594) 1.892 22.437 ( 0.000 0.903 -1.284) 1.570 22.789 ( 0.000 -2.788 0.729) 2.882 22.808 ( 0.000 -1.761 1.518) 2.325 23.174 ( -0.000 -7.793 -10.565) 13.128 23.192 ( 0.000 -7.092 -9.857) 12.143 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 0.000 21.946 8.303) 23.464 1.250 ( 0.000 17.485 13.414) 22.038 1.612 ( 0.000 -0.277 16.750) 16.752 1.671 ( 0.000 -4.788 9.533) 10.667 1.925 ( 0.000 7.486 -9.075) 11.764 1.962 ( 0.000 4.195 5.830) 7.183 2.054 ( 0.000 11.617 9.087) 14.749 2.095 ( 0.000 2.433 -5.370) 5.895 2.162 ( 0.000 21.740 9.152) 23.588 2.232 ( 0.000 7.845 3.010) 8.402 2.280 ( 0.000 6.298 -1.505) 6.475 2.459 ( 0.000 2.524 2.409) 3.489 2.497 ( 0.000 3.756 2.233) 4.370 2.501 ( 0.000 6.230 4.852) 7.897 2.582 ( 0.000 3.502 2.626) 4.377 2.590 ( 0.000 1.905 -0.793) 2.063 2.716 ( 0.000 -0.304 -1.291) 1.326 2.745 ( 0.000 1.919 -1.606) 2.502 2.824 ( 0.000 -3.594 -0.955) 3.719 2.896 ( 0.000 3.549 -3.590) 5.048 2.929 ( 0.000 -3.444 0.660) 3.507 2.935 ( 0.000 0.281 -1.429) 1.456 3.071 ( 0.000 3.830 -2.174) 4.404 3.144 ( 0.000 4.203 -4.169) 5.920 3.266 ( 0.000 -1.693 1.047) 1.991 3.269 ( 0.000 -0.852 -3.308) 3.416 3.328 ( 0.000 1.788 -5.583) 5.863 3.407 ( 0.000 0.221 -2.228) 2.239 3.469 ( 0.000 -6.275 1.946) 6.570 3.513 ( 0.000 -2.239 -1.234) 2.556 3.559 ( 0.000 -6.624 -4.124) 7.803 3.626 ( 0.000 -2.282 1.735) 2.866 3.662 ( 0.000 -1.473 2.240) 2.681 3.669 ( 0.000 0.471 0.766) 0.900 3.798 ( 0.000 -0.534 1.931) 2.003 3.858 ( 0.000 -0.358 0.943) 1.009 3.878 ( 0.000 -5.179 -2.202) 5.628 3.987 ( 0.000 4.778 0.087) 4.779 4.044 ( 0.000 0.040 -3.698) 3.698 4.070 ( 0.000 -4.312 -4.483) 6.220 4.113 ( 0.000 3.536 -1.200) 3.734 4.118 ( 0.000 -1.525 -2.941) 3.313 4.246 ( 0.000 5.835 0.019) 5.835 4.257 ( 0.000 -3.555 1.913) 4.037 4.400 ( 0.000 1.805 -3.353) 3.808 4.429 ( 0.000 -1.853 -4.378) 4.754 4.484 ( 0.000 0.666 3.869) 3.926 4.540 ( 0.000 1.259 -0.932) 1.566 4.581 ( 0.000 1.031 -2.356) 2.572 4.687 ( 0.000 -3.036 1.350) 3.322 4.703 ( 0.000 -3.880 -6.573) 7.632 4.820 ( 0.000 2.605 -4.487) 5.188 4.847 ( 0.000 -0.064 1.581) 1.582 4.940 ( 0.000 0.412 -2.173) 2.212 4.945 ( 0.000 2.642 -2.378) 3.554 5.075 ( 0.000 2.960 3.030) 4.236 5.111 ( 0.000 1.643 -3.696) 4.045 5.128 ( 0.000 3.225 1.051) 3.392 5.155 ( 0.000 -1.923 -3.649) 4.125 5.183 ( 0.000 1.217 -1.178) 1.694 5.250 ( 0.000 5.694 0.348) 5.705 5.326 ( 0.000 6.850 -1.090) 6.937 5.436 ( 0.000 1.057 -0.585) 1.208 5.454 ( 0.000 3.542 4.122) 5.435 5.529 ( 0.000 -1.394 -0.900) 1.659 5.547 ( 0.000 -2.913 0.534) 2.962 5.591 ( 0.000 -1.808 2.193) 2.842 5.608 ( 0.000 -0.444 0.958) 1.056 5.717 ( 0.000 -3.278 3.083) 4.501 5.753 ( 0.000 -6.054 8.075) 10.092 5.816 ( 0.000 0.176 3.226) 3.231 5.820 ( 0.000 -5.632 3.061) 6.411 5.834 ( 0.000 4.594 -0.415) 4.613 5.901 ( 0.000 -0.251 0.901) 0.935 5.976 ( 0.000 -2.778 4.130) 4.977 6.026 ( 0.000 2.634 1.758) 3.167 6.089 ( 0.000 -1.700 1.197) 2.079 6.129 ( 0.000 0.566 1.436) 1.543 6.210 ( 0.000 1.206 -0.595) 1.345 6.223 ( 0.000 3.218 -1.224) 3.443 6.297 ( 0.000 7.022 -1.323) 7.145 6.315 ( 0.000 0.197 1.615) 1.627 6.357 ( 0.000 0.865 -3.764) 3.862 6.423 ( 0.000 1.749 -0.088) 1.751 6.448 ( 0.000 2.630 -6.016) 6.566 6.553 ( 0.000 0.179 -2.914) 2.920 6.630 ( 0.000 -3.538 -3.530) 4.998 6.645 ( 0.000 3.125 -4.392) 5.390 6.727 ( 0.000 3.378 3.704) 5.013 6.761 ( 0.000 -1.975 2.989) 3.582 6.795 ( 0.000 1.812 1.012) 2.075 6.923 ( 0.000 2.853 -3.460) 4.484 7.272 ( 0.000 3.956 0.277) 3.966 7.326 ( 0.000 -0.154 -2.165) 2.170 7.480 ( 0.000 -0.820 0.215) 0.848 7.537 ( 0.000 -1.234 -0.992) 1.583 8.495 ( 0.000 -2.512 4.209) 4.902 8.747 ( 0.000 -1.897 0.788) 2.054 8.859 ( 0.000 4.828 -0.181) 4.831 8.906 ( 0.000 1.847 -5.179) 5.498 9.059 ( 0.000 0.970 1.490) 1.778 9.082 ( 0.000 3.130 0.667) 3.200 9.238 ( 0.000 3.819 1.507) 4.105 9.261 ( 0.000 1.431 4.500) 4.722 9.459 ( 0.000 -0.554 -1.250) 1.367 9.517 ( 0.000 -5.288 -2.827) 5.996 9.539 ( 0.000 -2.498 -2.011) 3.207 9.664 ( 0.000 1.418 -4.903) 5.104 9.812 ( 0.000 -6.910 -1.773) 7.134 9.852 ( 0.000 -2.796 -0.248) 2.807 10.028 ( 0.000 -2.016 3.619) 4.143 10.115 ( 0.000 -3.621 -0.425) 3.646 10.180 ( 0.000 -2.096 -0.775) 2.235 10.190 ( 0.000 -2.917 -0.068) 2.918 10.315 ( 0.000 -2.219 3.407) 4.065 10.453 ( 0.000 2.468 -3.602) 4.367 10.472 ( 0.000 1.515 1.660) 2.247 10.672 ( 0.000 -4.322 0.248) 4.329 10.715 ( 0.000 2.109 1.972) 2.887 10.820 ( 0.000 -0.035 2.918) 2.918 10.984 ( 0.000 1.025 -7.252) 7.324 11.095 ( 0.000 2.709 -4.139) 4.947 11.345 ( 0.000 3.228 5.589) 6.454 11.539 ( 0.000 -0.304 3.714) 3.727 11.606 ( 0.000 1.223 -1.069) 1.625 11.636 ( 0.000 -0.101 5.762) 5.763 11.662 ( 0.000 2.134 -1.918) 2.869 11.813 ( 0.000 5.569 -0.365) 5.581 11.828 ( 0.000 2.088 2.233) 3.058 11.969 ( 0.000 -2.310 -0.088) 2.311 12.079 ( 0.000 2.812 3.078) 4.169 12.137 ( 0.000 3.648 0.815) 3.738 12.299 ( 0.000 -0.405 1.415) 1.472 12.317 ( 0.000 -0.326 -1.363) 1.402 12.477 ( 0.000 -3.530 -2.355) 4.243 12.565 ( 0.000 -1.280 -2.424) 2.741 19.146 ( 0.000 0.988 0.605) 1.159 19.267 ( 0.000 1.071 4.604) 4.727 19.334 ( 0.000 -1.707 -3.048) 3.494 19.414 ( 0.000 -0.402 0.012) 0.403 19.957 ( 0.000 -0.751 2.432) 2.546 20.021 ( 0.000 -1.518 5.096) 5.317 20.036 ( 0.000 -2.553 0.703) 2.647 20.252 ( 0.000 -1.763 -0.195) 1.774 20.320 ( 0.000 7.295 -0.113) 7.296 20.369 ( 0.000 4.600 1.212) 4.757 20.467 ( 0.000 0.745 -1.722) 1.876 20.517 ( 0.000 6.123 1.442) 6.291 20.759 ( 0.000 5.826 2.361) 6.286 20.948 ( 0.000 1.002 -1.836) 2.091 21.001 ( 0.000 6.106 -1.621) 6.318 21.105 ( 0.000 1.733 -6.765) 6.984 21.325 ( 0.000 -6.028 2.363) 6.475 21.567 ( 0.000 -3.540 2.060) 4.095 21.577 ( 0.000 -8.962 -2.692) 9.358 21.630 ( 0.000 -7.359 -0.532) 7.379 21.970 ( 0.000 2.915 1.565) 3.308 21.979 ( 0.000 5.268 1.915) 5.605 22.094 ( 0.000 4.623 0.111) 4.625 22.186 ( 0.000 1.605 -1.843) 2.444 22.330 ( 0.000 1.105 1.083) 1.547 22.346 ( 0.000 2.357 -0.118) 2.360 22.463 ( 0.000 -1.553 0.859) 1.775 22.511 ( 0.000 -2.482 -1.937) 3.148 22.574 ( 0.000 3.686 0.814) 3.774 22.765 ( 0.000 -0.536 -3.595) 3.635 23.019 ( 0.000 -5.554 -1.680) 5.802 23.071 ( 0.000 -4.846 -3.740) 6.122 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 10.536 15.023 10.111) 20.951 1.329 ( 11.284 16.804 11.190) 23.129 1.625 ( -4.231 -1.052 9.508) 10.460 1.691 ( 7.488 0.310 14.692) 16.493 1.797 ( -12.537 10.600 10.310) 19.386 2.020 ( -0.671 4.753 -3.373) 5.867 2.044 ( 3.353 8.009 -1.700) 8.847 2.160 ( 8.511 14.001 6.775) 17.730 2.207 ( 3.029 3.161 -1.809) 4.737 2.300 ( 10.577 9.428 3.346) 14.558 2.384 ( 8.062 2.869 -2.515) 8.920 2.466 ( -0.192 1.480 2.735) 3.115 2.486 ( -0.431 5.071 -0.147) 5.091 2.523 ( 4.144 5.156 1.486) 6.780 2.602 ( 1.253 5.306 1.045) 5.551 2.669 ( 4.882 -1.243 -1.618) 5.291 2.721 ( 0.354 1.310 -1.279) 1.865 2.749 ( -1.250 0.525 -0.590) 1.479 2.831 ( 1.585 -1.007 0.094) 1.880 2.900 ( 0.270 1.302 -1.385) 1.920 2.933 ( 3.065 2.105 0.454) 3.746 2.961 ( -3.371 2.668 0.395) 4.317 3.043 ( -4.538 2.903 -0.775) 5.442 3.078 ( -2.694 3.270 -4.891) 6.471 3.154 ( -7.850 2.279 0.817) 8.214 3.264 ( -5.073 5.156 0.445) 7.247 3.314 ( 0.310 -1.971 -3.498) 4.027 3.357 ( -9.462 4.297 2.276) 10.638 3.417 ( -1.319 -1.260 -1.711) 2.501 3.484 ( 0.763 -2.550 1.069) 2.869 3.555 ( -1.057 -3.341 -0.704) 3.574 3.601 ( -2.666 -2.405 3.483) 5.002 3.659 ( -0.031 -7.335 -1.333) 7.455 3.697 ( 2.012 -2.142 -0.235) 2.948 3.752 ( -1.926 -2.947 -0.709) 3.591 3.835 ( -2.611 -0.829 -0.973) 2.907 3.883 ( 0.605 -3.296 0.374) 3.372 3.948 ( -3.611 -3.120 -1.710) 5.070 3.997 ( -6.387 -1.408 -1.942) 6.822 4.020 ( -2.518 -2.898 -2.476) 4.568 4.118 ( 2.851 -0.803 -4.908) 5.733 4.153 ( 0.153 0.325 -0.534) 0.643 4.170 ( -2.928 -1.219 -1.707) 3.602 4.314 ( -0.914 0.476 -0.033) 1.031 4.365 ( -3.476 -0.320 -3.684) 5.076 4.422 ( -1.220 0.490 -4.063) 4.270 4.489 ( 0.212 -0.528 -0.089) 0.576 4.566 ( 5.124 2.010 -2.269) 5.953 4.611 ( 2.619 3.639 -2.526) 5.146 4.661 ( -3.787 -1.590 -3.982) 5.721 4.720 ( 2.454 1.291 0.876) 2.909 4.789 ( -3.284 3.189 -6.353) 7.830 4.854 ( 1.143 -0.229 -0.645) 1.332 4.911 ( 1.023 3.809 2.178) 4.505 4.977 ( -1.977 3.547 -0.651) 4.113 5.035 ( 0.410 1.784 -0.881) 2.032 5.096 ( -4.498 4.393 0.450) 6.303 5.104 ( -0.751 2.633 -1.265) 3.016 5.174 ( -0.591 -2.455 -0.084) 2.526 5.210 ( 1.389 1.844 -2.980) 3.770 5.248 ( 2.957 -0.031 -1.330) 3.242 5.318 ( -2.301 6.339 3.154) 7.445 5.391 ( 0.655 3.079 -0.364) 3.169 5.427 ( -3.044 2.255 4.397) 5.804 5.521 ( -1.203 -1.695 -0.156) 2.084 5.570 ( 0.677 -2.075 0.755) 2.309 5.611 ( 3.465 -1.027 -0.374) 3.633 5.664 ( 2.984 -0.835 1.242) 3.338 5.707 ( -0.670 -0.168 4.623) 4.674 5.756 ( 1.516 -3.499 2.600) 4.615 5.773 ( -0.869 -0.172 2.934) 3.065 5.832 ( -0.525 -0.617 0.871) 1.189 5.880 ( 0.098 -3.334 2.823) 4.369 5.934 ( 3.486 -4.785 2.913) 6.598 6.002 ( -1.047 2.447 2.549) 3.685 6.036 ( 0.971 -1.485 3.248) 3.701 6.078 ( 1.880 1.610 0.691) 2.570 6.140 ( -0.277 -1.995 2.168) 2.959 6.207 ( 1.212 -0.172 -0.420) 1.294 6.252 ( 1.888 2.503 -1.124) 3.331 6.312 ( 0.916 0.944 -0.931) 1.612 6.327 ( -0.139 3.843 -3.133) 4.960 6.348 ( 2.152 -0.290 0.630) 2.261 6.428 ( 1.634 3.017 -2.801) 4.429 6.466 ( 0.122 1.652 -3.981) 4.312 6.554 ( -0.154 0.785 -3.368) 3.462 6.600 ( -2.011 1.157 -2.595) 3.481 6.646 ( 0.786 0.374 -3.691) 3.792 6.731 ( 0.315 3.370 2.995) 4.519 6.757 ( -1.529 1.428 1.582) 2.623 6.818 ( 1.804 -0.330 -0.135) 1.839 6.914 ( -1.083 2.663 -1.591) 3.285 7.286 ( 2.303 3.308 0.289) 4.041 7.373 ( 3.664 -1.416 -1.958) 4.389 7.444 ( -3.442 0.029 0.237) 3.450 7.530 ( -0.902 -0.939 -0.737) 1.497 8.532 ( 4.290 -1.885 4.039) 6.187 8.738 ( -3.205 0.173 1.875) 3.718 8.850 ( 1.219 0.334 -0.720) 1.455 8.908 ( -0.053 2.545 -4.685) 5.332 9.005 ( -4.036 1.401 0.308) 4.284 9.118 ( 2.931 3.493 0.827) 4.634 9.222 ( -1.559 2.075 2.480) 3.590 9.297 ( 3.058 0.643 1.010) 3.285 9.457 ( -1.309 -0.458 -0.140) 1.394 9.517 ( 0.791 -0.821 -1.889) 2.206 9.607 ( 5.024 -2.944 -1.323) 5.972 9.663 ( 1.188 -0.849 -3.708) 3.985 9.778 ( -0.185 -4.069 0.079) 4.074 9.875 ( -1.179 -5.015 0.102) 5.152 9.982 ( -1.302 -5.308 -1.290) 5.615 10.072 ( -5.116 -4.579 -1.431) 7.013 10.211 ( 0.707 -1.472 -1.251) 2.057 10.252 ( 4.244 1.207 -0.926) 4.509 10.333 ( 1.781 -0.616 1.920) 2.690 10.422 ( -2.478 -0.744 2.460) 3.570 10.461 ( 2.488 0.165 0.051) 2.494 10.612 ( -4.264 0.315 1.238) 4.451 10.775 ( 0.207 1.046 -1.260) 1.650 10.814 ( 0.433 -1.305 3.547) 3.804 10.935 ( -3.007 2.072 -4.713) 5.962 11.132 ( 3.883 2.042 -2.442) 5.021 11.327 ( -2.422 3.040 3.305) 5.102 11.471 ( -5.793 2.947 1.682) 6.714 11.587 ( 0.546 -2.240 2.890) 3.697 11.639 ( 0.256 1.037 0.088) 1.072 11.710 ( 1.462 1.529 0.903) 2.300 11.746 ( -4.077 1.470 0.573) 4.372 11.898 ( 5.372 4.784 1.878) 7.434 11.994 ( 2.241 -0.707 0.290) 2.368 12.070 ( -0.815 2.808 2.729) 3.999 12.139 ( -0.999 3.327 0.802) 3.565 12.246 ( -2.944 -0.443 0.158) 2.981 12.305 ( -2.187 1.459 2.761) 3.812 12.506 ( 2.331 -3.442 -4.366) 6.028 12.576 ( 0.864 -2.974 -2.867) 4.221 19.146 ( -0.006 0.993 0.587) 1.154 19.263 ( -0.276 1.299 4.669) 4.854 19.336 ( 0.100 -1.688 -3.166) 3.589 19.412 ( -0.137 -0.446 0.115) 0.481 19.946 ( -0.819 -0.564 2.375) 2.574 20.018 ( -0.104 -1.093 4.950) 5.070 20.064 ( 2.526 -2.524 0.373) 3.590 20.195 ( -4.547 -1.312 -0.600) 4.770 20.336 ( 1.268 4.985 1.706) 5.419 20.382 ( 0.015 6.324 -0.313) 6.332 20.500 ( 3.720 3.263 0.627) 4.988 20.552 ( 3.575 3.503 -1.492) 5.223 20.726 ( -2.606 5.522 3.348) 6.964 20.875 ( -9.487 5.645 -0.131) 11.040 21.006 ( 4.666 1.245 -2.911) 5.639 21.145 ( 0.999 2.649 -6.514) 7.103 21.339 ( 1.441 -5.467 2.716) 6.272 21.502 ( -3.972 -3.270 3.279) 6.101 21.604 ( 1.056 -7.870 -2.332) 8.276 21.633 ( -0.072 -7.691 -1.043) 7.762 21.953 ( -0.145 3.841 1.657) 4.186 22.002 ( 0.230 3.656 1.934) 4.143 22.103 ( 1.433 4.244 -1.143) 4.623 22.182 ( -0.606 2.423 -1.918) 3.149 22.321 ( -0.163 2.438 0.939) 2.618 22.357 ( 0.479 2.757 0.854) 2.926 22.432 ( -0.987 0.825 -0.155) 1.295 22.504 ( -2.091 0.910 -1.523) 2.743 22.634 ( 5.754 -0.789 1.032) 5.899 22.795 ( 1.187 -4.721 -1.682) 5.151 22.995 ( -0.763 -4.360 -3.769) 5.814 23.071 ( -0.860 -7.293 -4.481) 8.603 ======================= Grid point 57 (24/45) ======================= q-point: (-0.50 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 0.000 3.843 9.171) 9.943 1.484 ( -0.000 10.168 10.041) 14.290 1.555 ( 0.000 14.847 11.564) 18.819 1.611 ( -0.000 9.436 13.823) 16.736 1.846 ( 0.000 7.939 6.137) 10.034 1.876 ( -0.000 7.181 8.934) 11.462 2.185 ( 0.000 -1.934 -4.033) 4.473 2.193 ( -0.000 1.865 -2.195) 2.880 2.340 ( -0.000 5.012 1.368) 5.196 2.410 ( -0.000 1.588 2.921) 3.325 2.448 ( 0.000 4.431 1.492) 4.675 2.473 ( 0.000 2.497 -2.887) 3.817 2.544 ( 0.000 -0.039 -3.354) 3.354 2.584 ( 0.000 6.764 -1.276) 6.884 2.627 ( -0.000 8.348 0.668) 8.374 2.670 ( 0.000 6.933 1.422) 7.077 2.722 ( 0.000 7.092 -4.494) 8.396 2.741 ( -0.000 1.173 -3.062) 3.279 2.794 ( -0.000 2.058 2.579) 3.299 2.796 ( 0.000 3.943 -2.184) 4.508 2.928 ( -0.000 0.575 0.705) 0.910 2.964 ( 0.000 1.690 0.833) 1.884 3.037 ( -0.000 2.578 0.535) 2.633 3.050 ( 0.000 2.578 0.807) 2.702 3.133 ( -0.000 1.791 6.022) 6.282 3.180 ( 0.000 4.028 1.438) 4.277 3.259 ( 0.000 8.403 -0.722) 8.434 3.310 ( 0.000 4.992 2.524) 5.594 3.399 ( 0.000 -3.428 -3.480) 4.885 3.514 ( -0.000 -4.778 0.637) 4.820 3.518 ( 0.000 -4.609 1.268) 4.780 3.571 ( -0.000 -1.969 2.642) 3.295 3.681 ( 0.000 -10.539 -2.675) 10.873 3.708 ( 0.000 -0.205 -1.944) 1.955 3.743 ( 0.000 -1.423 -1.001) 1.740 3.797 ( 0.000 -7.022 -2.217) 7.364 3.858 ( 0.000 -3.312 1.444) 3.613 3.917 ( 0.000 -2.053 -0.734) 2.180 3.937 ( 0.000 -5.471 -0.976) 5.558 3.995 ( 0.000 -4.202 -4.121) 5.886 4.132 ( 0.000 -0.047 -3.303) 3.303 4.138 ( 0.000 -1.372 -2.495) 2.848 4.212 ( -0.000 0.342 -0.607) 0.697 4.230 ( 0.000 1.770 -3.324) 3.766 4.368 ( 0.000 -1.678 -2.605) 3.098 4.381 ( -0.000 -2.320 -5.075) 5.581 4.503 ( 0.000 0.899 -4.883) 4.965 4.581 ( -0.000 4.640 -0.765) 4.703 4.631 ( 0.000 2.068 -7.206) 7.497 4.662 ( 0.000 -0.540 1.365) 1.467 4.741 ( 0.000 3.555 -3.433) 4.942 4.783 ( 0.000 2.701 -3.552) 4.462 4.862 ( -0.000 3.871 0.884) 3.971 4.924 ( 0.000 4.851 3.338) 5.888 4.951 ( 0.000 6.971 0.111) 6.972 5.022 ( 0.000 2.644 3.127) 4.094 5.052 ( 0.000 -0.167 -4.939) 4.942 5.086 ( 0.000 1.467 -1.407) 2.033 5.186 ( 0.000 1.414 -1.491) 2.055 5.224 ( 0.000 1.008 1.592) 1.884 5.268 ( 0.000 3.338 -1.436) 3.634 5.324 ( 0.000 -0.040 0.050) 0.064 5.378 ( 0.000 0.301 4.552) 4.562 5.391 ( 0.000 2.702 1.795) 3.244 5.525 ( 0.000 -0.648 -2.388) 2.474 5.578 ( 0.000 -1.494 2.641) 3.034 5.632 ( 0.000 -0.376 1.316) 1.368 5.694 ( 0.000 -1.299 2.535) 2.848 5.733 ( 0.000 -1.987 1.627) 2.569 5.738 ( 0.000 2.587 1.279) 2.886 5.790 ( -0.000 -0.840 2.742) 2.868 5.811 ( 0.000 -1.686 3.129) 3.554 5.899 ( -0.000 -2.242 -0.532) 2.304 5.925 ( 0.000 -4.512 2.525) 5.171 6.006 ( 0.000 -0.439 4.045) 4.069 6.056 ( 0.000 -1.319 3.469) 3.711 6.104 ( 0.000 0.210 1.837) 1.849 6.110 ( 0.000 -1.704 3.064) 3.506 6.239 ( 0.000 0.966 -1.199) 1.540 6.260 ( 0.000 1.250 -0.729) 1.448 6.303 ( 0.000 1.604 0.547) 1.695 6.338 ( 0.000 -1.084 -1.181) 1.603 6.388 ( 0.000 1.854 -6.390) 6.654 6.454 ( 0.000 -0.409 -0.949) 1.033 6.491 ( 0.000 1.542 -2.334) 2.797 6.508 ( -0.000 1.806 -6.931) 7.162 6.623 ( 0.000 3.661 -3.093) 4.792 6.638 ( -0.000 -1.499 0.236) 1.517 6.729 ( -0.000 3.232 1.149) 3.430 6.744 ( 0.000 2.802 2.121) 3.514 6.824 ( 0.000 1.041 -1.933) 2.195 6.902 ( 0.000 2.894 0.883) 3.025 7.335 ( 0.000 1.248 -0.137) 1.256 7.373 ( 0.000 1.093 1.717) 2.036 7.428 ( 0.000 -1.818 -3.191) 3.672 7.515 ( 0.000 -0.136 0.009) 0.136 8.630 ( 0.000 -0.431 3.072) 3.102 8.642 ( 0.000 -0.602 3.424) 3.476 8.894 ( 0.000 -1.454 -2.050) 2.513 8.899 ( 0.000 2.870 -3.237) 4.326 8.952 ( 0.000 1.349 -0.056) 1.350 9.162 ( 0.000 5.243 6.545) 8.387 9.198 ( 0.000 0.061 -6.595) 6.595 9.325 ( -0.000 -1.619 1.882) 2.482 9.466 ( 0.000 1.199 1.945) 2.285 9.481 ( -0.000 1.961 -2.313) 3.033 9.678 ( -0.000 -1.985 -1.028) 2.236 9.691 ( 0.000 -3.306 0.665) 3.372 9.813 ( -0.000 -2.000 -2.228) 2.993 9.825 ( 0.000 -7.105 -1.058) 7.184 9.984 ( -0.000 -8.508 -3.396) 9.161 10.003 ( 0.000 -2.608 -2.023) 3.301 10.206 ( 0.000 2.524 0.860) 2.666 10.239 ( 0.000 -1.171 -0.409) 1.240 10.401 ( 0.000 -1.398 -0.939) 1.685 10.428 ( 0.000 -6.061 3.682) 7.092 10.492 ( 0.000 2.591 1.032) 2.789 10.579 ( 0.000 4.695 -2.320) 5.237 10.698 ( 0.000 2.266 -1.281) 2.604 10.834 ( 0.000 -4.726 5.147) 6.987 10.930 ( 0.000 3.359 -3.822) 5.088 11.197 ( -0.000 1.933 6.575) 6.853 11.269 ( 0.000 2.422 -5.266) 5.796 11.416 ( 0.000 4.306 1.000) 4.420 11.607 ( 0.000 -0.198 0.168) 0.260 11.638 ( 0.000 -1.432 4.004) 4.253 11.683 ( 0.000 0.037 -0.834) 0.835 11.733 ( 0.000 1.960 1.743) 2.623 11.966 ( 0.000 3.914 1.411) 4.161 12.027 ( 0.000 3.836 2.437) 4.545 12.066 ( 0.000 1.412 -0.041) 1.412 12.090 ( -0.000 0.484 1.168) 1.264 12.237 ( 0.000 1.744 1.506) 2.304 12.271 ( 0.000 2.006 3.752) 4.255 12.530 ( 0.000 -3.428 -5.542) 6.516 12.585 ( 0.000 -4.249 -3.094) 5.256 19.146 ( 0.000 0.997 0.570) 1.149 19.260 ( 0.000 1.493 4.720) 4.950 19.337 ( 0.000 -1.671 -3.294) 3.693 19.411 ( 0.000 -0.486 0.230) 0.538 19.938 ( 0.000 -0.335 2.313) 2.337 20.017 ( 0.000 -1.052 4.959) 5.070 20.112 ( -0.000 -1.051 -0.085) 1.054 20.127 ( 0.000 -2.807 -0.583) 2.867 20.354 ( 0.000 4.998 1.112) 5.120 20.373 ( 0.000 5.682 1.418) 5.856 20.544 ( 0.000 4.311 -2.415) 4.942 20.613 ( 0.000 4.152 -1.663) 4.472 20.703 ( 0.000 4.448 3.184) 5.470 20.749 ( 0.000 5.826 3.938) 7.032 21.067 ( 0.000 1.402 -5.469) 5.646 21.137 ( 0.000 2.471 -4.554) 5.181 21.358 ( 0.000 -4.776 2.714) 5.494 21.461 ( 0.000 -2.280 4.444) 4.995 21.621 ( 0.000 -8.839 -2.534) 9.195 21.624 ( -0.000 -6.906 -1.381) 7.043 21.958 ( 0.000 3.147 1.128) 3.343 21.995 ( 0.000 3.980 2.636) 4.774 22.126 ( 0.000 2.487 -2.999) 3.896 22.170 ( 0.000 4.208 -1.076) 4.343 22.329 ( 0.000 3.987 1.220) 4.170 22.349 ( 0.000 3.566 1.550) 3.889 22.453 ( -0.000 0.884 -1.314) 1.583 22.457 ( 0.000 1.532 -1.264) 1.986 22.724 ( 0.000 -3.699 0.469) 3.729 22.764 ( 0.000 -2.514 1.986) 3.204 23.016 ( 0.000 -7.997 -6.479) 10.293 23.043 ( 0.000 -7.738 -5.300) 9.379 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 0.000 4.047 4.435) 6.004 1.506 ( 0.000 9.524 3.590) 10.178 1.644 ( 0.000 7.747 6.120) 9.873 1.719 ( 0.000 12.275 13.198) 18.024 1.921 ( 0.000 -7.124 -3.836) 8.091 2.040 ( 0.000 4.296 -7.023) 8.233 2.142 ( 0.000 -2.195 1.102) 2.456 2.179 ( 0.000 6.235 0.670) 6.271 2.289 ( 0.000 1.474 -3.337) 3.649 2.325 ( 0.000 1.844 -3.465) 3.925 2.452 ( 0.000 -1.110 1.355) 1.752 2.486 ( 0.000 1.401 1.631) 2.150 2.552 ( 0.000 -1.789 1.167) 2.136 2.572 ( 0.000 2.581 2.680) 3.721 2.650 ( 0.000 5.292 4.818) 7.157 2.709 ( 0.000 6.014 0.831) 6.071 2.750 ( 0.000 0.671 0.361) 0.762 2.758 ( 0.000 1.651 -2.251) 2.792 2.801 ( 0.000 4.088 5.306) 6.698 2.890 ( 0.000 2.396 0.693) 2.494 2.902 ( 0.000 0.163 3.254) 3.258 3.005 ( 0.000 3.602 -4.519) 5.779 3.094 ( 0.000 -7.265 -6.384) 9.671 3.194 ( 0.000 -5.546 -4.324) 7.032 3.200 ( 0.000 1.403 2.563) 2.922 3.228 ( 0.000 2.108 -1.848) 2.803 3.356 ( 0.000 -5.125 2.467) 5.688 3.378 ( 0.000 -1.620 -2.109) 2.659 3.402 ( 0.000 -0.122 -1.460) 1.465 3.443 ( 0.000 -2.189 -2.094) 3.029 3.556 ( 0.000 -3.434 -0.979) 3.570 3.566 ( 0.000 9.469 1.026) 9.524 3.618 ( 0.000 -0.355 0.943) 1.007 3.689 ( 0.000 0.302 -1.577) 1.606 3.779 ( 0.000 -3.173 -0.421) 3.201 3.841 ( 0.000 0.476 -2.807) 2.847 3.882 ( 0.000 3.811 2.894) 4.785 4.009 ( 0.000 -0.646 -0.430) 0.776 4.041 ( 0.000 -0.541 -4.485) 4.517 4.059 ( 0.000 1.345 -0.126) 1.351 4.126 ( 0.000 1.184 0.649) 1.350 4.153 ( 0.000 -1.638 -0.173) 1.647 4.221 ( 0.000 -0.640 2.707) 2.782 4.319 ( 0.000 0.422 -3.604) 3.629 4.398 ( 0.000 -0.515 -4.541) 4.570 4.485 ( 0.000 -0.304 1.647) 1.674 4.534 ( 0.000 4.963 -3.265) 5.941 4.569 ( 0.000 0.979 -1.083) 1.459 4.604 ( 0.000 2.086 0.229) 2.099 4.632 ( 0.000 3.869 -2.747) 4.745 4.741 ( 0.000 8.870 -0.660) 8.894 4.833 ( 0.000 -0.805 -4.053) 4.132 4.873 ( 0.000 0.951 -4.967) 5.057 4.971 ( 0.000 1.048 -1.253) 1.633 4.984 ( 0.000 1.279 4.196) 4.387 5.000 ( 0.000 -2.191 -4.699) 5.185 5.107 ( 0.000 -3.273 -5.091) 6.052 5.136 ( 0.000 1.497 6.019) 6.202 5.207 ( 0.000 3.650 -2.888) 4.655 5.238 ( 0.000 4.670 5.389) 7.131 5.349 ( 0.000 2.781 0.764) 2.884 5.399 ( 0.000 -0.731 -0.886) 1.149 5.445 ( 0.000 -3.373 2.637) 4.281 5.479 ( 0.000 0.378 0.976) 1.046 5.517 ( 0.000 -1.263 1.290) 1.805 5.532 ( 0.000 0.777 3.144) 3.238 5.574 ( 0.000 -5.382 4.280) 6.877 5.582 ( 0.000 2.151 -0.340) 2.177 5.633 ( 0.000 -0.684 2.508) 2.600 5.738 ( 0.000 -2.408 4.148) 4.796 5.743 ( 0.000 4.759 4.766) 6.735 5.833 ( 0.000 -0.240 2.741) 2.752 5.854 ( 0.000 -0.892 3.320) 3.438 5.908 ( 0.000 -2.785 4.269) 5.097 5.909 ( 0.000 0.157 -3.247) 3.250 6.047 ( 0.000 -2.517 2.596) 3.616 6.050 ( 0.000 -2.998 1.601) 3.398 6.101 ( 0.000 -1.648 3.823) 4.163 6.240 ( 0.000 1.293 -3.712) 3.931 6.257 ( 0.000 -2.644 -2.888) 3.915 6.346 ( 0.000 3.401 -1.679) 3.792 6.357 ( 0.000 1.537 -0.546) 1.632 6.423 ( 0.000 -1.730 -2.952) 3.422 6.435 ( 0.000 4.205 0.034) 4.205 6.484 ( 0.000 4.341 -2.621) 5.071 6.545 ( 0.000 2.011 -2.049) 2.871 6.630 ( 0.000 1.403 -1.476) 2.037 6.707 ( 0.000 2.865 -2.796) 4.004 6.755 ( 0.000 0.856 3.137) 3.251 6.770 ( 0.000 0.927 1.642) 1.885 6.836 ( 0.000 2.914 1.810) 3.430 6.969 ( 0.000 1.220 -2.550) 2.827 7.336 ( 0.000 1.153 -1.740) 2.087 7.343 ( 0.000 2.948 -1.236) 3.196 7.479 ( 0.000 0.489 0.099) 0.499 7.513 ( 0.000 -1.174 -0.813) 1.428 8.480 ( 0.000 1.107 3.376) 3.553 8.703 ( 0.000 -3.010 0.266) 3.022 8.922 ( 0.000 -0.031 -6.007) 6.007 8.927 ( 0.000 2.225 -2.837) 3.605 9.054 ( 0.000 -0.430 0.746) 0.861 9.121 ( 0.000 0.428 0.928) 1.022 9.258 ( 0.000 0.141 1.083) 1.092 9.277 ( 0.000 -0.160 5.873) 5.876 9.439 ( 0.000 -3.556 -2.151) 4.156 9.443 ( 0.000 -2.893 -3.408) 4.470 9.542 ( 0.000 1.508 -2.210) 2.676 9.668 ( 0.000 -4.726 -1.653) 5.006 9.707 ( 0.000 1.191 -4.446) 4.603 9.725 ( 0.000 -7.572 -2.586) 8.001 10.015 ( 0.000 0.055 4.073) 4.073 10.038 ( 0.000 -3.163 -0.836) 3.271 10.200 ( 0.000 3.811 -0.774) 3.889 10.232 ( 0.000 6.119 1.154) 6.227 10.302 ( 0.000 1.034 6.090) 6.177 10.468 ( 0.000 -1.679 -2.202) 2.769 10.490 ( 0.000 0.063 -1.509) 1.510 10.599 ( 0.000 -2.921 2.377) 3.766 10.760 ( 0.000 0.810 2.101) 2.252 10.869 ( 0.000 6.653 3.174) 7.371 10.962 ( 0.000 -3.563 -8.450) 9.170 11.150 ( 0.000 3.534 -2.609) 4.393 11.379 ( 0.000 -0.928 3.998) 4.104 11.513 ( 0.000 -1.089 5.230) 5.342 11.565 ( 0.000 -5.042 -0.531) 5.070 11.645 ( 0.000 1.840 4.023) 4.423 11.666 ( 0.000 -1.732 -1.363) 2.204 11.841 ( 0.000 -2.351 -1.412) 2.742 11.907 ( 0.000 5.704 2.521) 6.237 11.999 ( 0.000 4.630 1.306) 4.810 12.138 ( 0.000 2.987 1.116) 3.188 12.191 ( 0.000 1.463 -1.022) 1.785 12.309 ( 0.000 -0.549 -0.473) 0.724 12.333 ( 0.000 3.830 1.775) 4.221 12.399 ( 0.000 -4.395 -0.980) 4.503 12.536 ( 0.000 -1.855 -1.675) 2.499 19.174 ( 0.000 1.817 -0.784) 1.979 19.291 ( 0.000 1.493 3.601) 3.898 19.299 ( 0.000 -2.086 -2.955) 3.617 19.396 ( 0.000 -1.456 0.521) 1.546 19.946 ( 0.000 -0.441 1.492) 1.556 19.990 ( 0.000 -2.154 1.111) 2.424 20.022 ( 0.000 1.324 3.064) 3.338 20.185 ( 0.000 -4.238 -0.936) 4.340 20.452 ( 0.000 4.073 0.847) 4.160 20.455 ( 0.000 6.169 0.245) 6.174 20.564 ( 0.000 7.799 -0.712) 7.832 20.637 ( 0.000 6.612 -0.454) 6.627 20.851 ( 0.000 3.551 1.508) 3.857 20.964 ( 0.000 0.410 -0.198) 0.455 21.081 ( 0.000 -4.206 -3.081) 5.214 21.094 ( 0.000 3.064 -1.781) 3.544 21.237 ( 0.000 -2.158 0.890) 2.335 21.402 ( 0.000 -8.437 -2.201) 8.719 21.490 ( 0.000 -6.866 0.850) 6.919 21.501 ( 0.000 -3.520 0.685) 3.586 22.034 ( 0.000 3.635 1.402) 3.896 22.078 ( 0.000 4.356 1.097) 4.492 22.195 ( 0.000 5.653 -0.112) 5.654 22.223 ( 0.000 2.391 -0.793) 2.519 22.355 ( 0.000 1.421 0.468) 1.496 22.380 ( 0.000 1.212 -0.497) 1.310 22.426 ( 0.000 -2.210 0.338) 2.236 22.461 ( 0.000 -2.581 -1.336) 2.906 22.631 ( 0.000 1.958 0.560) 2.037 22.731 ( 0.000 -2.909 -2.063) 3.566 22.928 ( 0.000 -3.455 -0.946) 3.582 22.983 ( 0.000 -4.007 -2.185) 4.564 ======================= Grid point 61 (26/45) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 1.417 3.036 4.712) 5.781 1.549 ( 0.215 0.636 4.834) 4.880 1.727 ( 6.964 16.290 8.761) 19.764 1.813 ( 11.115 11.094 8.533) 17.873 1.927 ( 2.258 -5.527 -3.648) 6.997 2.043 ( -4.570 6.977 4.716) 9.581 2.120 ( -1.771 -1.828 -3.361) 4.216 2.242 ( 4.231 0.626 -4.145) 5.956 2.273 ( 3.478 5.011 -0.867) 6.161 2.378 ( 5.200 -0.747 -5.549) 7.641 2.446 ( -0.439 -1.914 0.489) 2.023 2.497 ( -1.900 3.470 1.471) 4.221 2.548 ( 1.079 -0.743 0.373) 1.362 2.619 ( 4.681 5.971 2.859) 8.108 2.654 ( 2.370 -0.533 0.765) 2.547 2.719 ( 1.152 3.058 0.418) 3.295 2.765 ( 0.360 1.082 0.661) 1.318 2.789 ( 4.092 2.108 0.430) 4.623 2.834 ( 1.902 3.878 2.012) 4.765 2.912 ( 3.135 1.716 1.266) 3.791 2.950 ( 1.648 -0.217 1.591) 2.301 3.014 ( 0.630 2.637 -2.926) 3.988 3.061 ( -3.340 -3.557 -5.146) 7.092 3.119 ( -8.668 2.393 -2.691) 9.387 3.179 ( 0.994 0.962 1.761) 2.240 3.210 ( -0.715 -5.784 -2.799) 6.465 3.290 ( -5.383 -3.646 0.163) 6.503 3.354 ( -1.022 -3.597 -0.986) 3.867 3.411 ( -1.071 -0.637 2.498) 2.792 3.451 ( -1.908 -3.615 0.151) 4.091 3.519 ( -0.723 -4.894 -0.986) 5.044 3.585 ( -1.470 8.366 2.163) 8.766 3.632 ( -2.274 2.628 0.259) 3.484 3.684 ( 2.338 0.775 -1.036) 2.673 3.761 ( -0.683 2.926 -4.219) 5.180 3.826 ( 0.099 2.651 0.732) 2.752 3.865 ( -0.982 0.086 -0.009) 0.986 3.942 ( -6.128 -1.854 0.752) 6.446 3.976 ( -5.894 3.004 -1.414) 6.765 4.069 ( -2.010 -0.150 0.366) 2.049 4.084 ( -3.718 5.045 0.926) 6.335 4.138 ( -1.286 -1.241 0.313) 1.814 4.192 ( -0.416 1.773 -1.221) 2.192 4.277 ( -3.420 -4.464 -0.442) 5.641 4.347 ( -4.803 -1.473 -5.835) 7.700 4.393 ( -5.588 -0.868 -2.615) 6.230 4.518 ( 1.506 -1.130 -1.327) 2.304 4.615 ( -0.213 4.704 -2.916) 5.538 4.639 ( 3.559 2.907 -2.589) 5.274 4.704 ( 4.738 2.505 -2.538) 5.930 4.785 ( 0.106 3.092 -3.903) 4.980 4.820 ( 0.025 1.887 -2.483) 3.119 4.875 ( 2.793 2.924 -2.848) 4.946 4.972 ( 0.442 0.871 -0.111) 0.983 5.003 ( 2.342 1.962 -0.949) 3.199 5.039 ( 2.445 -2.260 -0.346) 3.348 5.119 ( 1.118 0.404 -0.951) 1.522 5.149 ( -0.583 2.625 3.993) 4.814 5.174 ( -1.889 2.315 0.972) 3.142 5.238 ( 0.311 2.519 -0.750) 2.647 5.331 ( -1.562 5.081 2.420) 5.840 5.385 ( -1.104 0.075 0.761) 1.343 5.430 ( -2.210 0.227 4.146) 4.704 5.449 ( 0.779 -0.681 2.352) 2.570 5.495 ( -1.341 -0.685 2.009) 2.511 5.531 ( -0.945 -0.397 2.182) 2.411 5.594 ( 2.352 -1.916 0.894) 3.163 5.659 ( 3.222 0.893 0.313) 3.358 5.694 ( 1.268 -3.638 3.000) 4.882 5.717 ( 2.627 -0.363 1.669) 3.134 5.762 ( 1.551 1.034 1.160) 2.196 5.795 ( 0.239 -1.941 3.267) 3.807 5.841 ( -3.050 -0.818 2.820) 4.234 5.873 ( 0.385 -0.897 2.907) 3.067 6.003 ( 1.303 -2.722 1.628) 3.429 6.024 ( -0.757 -1.919 3.792) 4.317 6.077 ( 1.624 -1.768 2.563) 3.512 6.092 ( 1.249 -2.847 0.863) 3.227 6.183 ( -4.392 -0.100 -0.196) 4.398 6.256 ( -2.674 -3.416 -0.777) 4.407 6.320 ( 0.883 1.570 -3.971) 4.361 6.376 ( 1.264 2.527 -2.436) 3.730 6.416 ( -0.759 3.349 -0.113) 3.435 6.473 ( 2.431 2.076 -3.315) 4.605 6.507 ( 2.866 4.253 -1.444) 5.328 6.575 ( 1.237 0.562 -1.567) 2.073 6.622 ( 0.220 3.335 -2.336) 4.077 6.704 ( -0.464 3.286 -2.798) 4.340 6.754 ( -0.387 -0.483 2.554) 2.628 6.792 ( 1.586 1.701 1.466) 2.750 6.829 ( -0.311 1.844 1.122) 2.180 6.956 ( -1.228 1.197 -1.246) 2.120 7.340 ( 1.068 1.937 -0.837) 2.365 7.367 ( 1.783 0.796 -1.392) 2.398 7.450 ( -2.514 0.354 -0.627) 2.615 7.520 ( 0.280 -0.108 -0.254) 0.393 8.527 ( 5.214 1.473 3.183) 6.284 8.734 ( 1.409 -1.095 0.859) 1.981 8.847 ( -4.446 0.120 -1.614) 4.731 8.939 ( -0.090 0.566 -5.202) 5.233 9.015 ( -3.758 -0.315 -0.569) 3.814 9.151 ( 2.459 -0.480 -0.474) 2.550 9.224 ( -1.961 -0.888 1.617) 2.692 9.311 ( 1.635 1.127 3.597) 4.108 9.409 ( -1.298 -5.925 -3.965) 7.247 9.464 ( 0.937 -3.890 0.213) 4.007 9.599 ( 6.102 0.853 -3.484) 7.078 9.635 ( -3.023 -2.397 -1.139) 4.023 9.719 ( 0.392 -2.093 -2.789) 3.509 9.789 ( 5.683 -2.687 -2.892) 6.920 9.914 ( -5.581 0.025 0.930) 5.658 10.012 ( -4.597 -2.100 0.976) 5.147 10.225 ( 2.676 1.691 0.393) 3.190 10.288 ( 2.977 3.058 0.540) 4.301 10.348 ( -0.290 2.164 1.649) 2.736 10.389 ( -4.107 -2.426 0.011) 4.770 10.490 ( 4.392 2.790 1.021) 5.303 10.635 ( 1.795 0.813 2.280) 3.014 10.791 ( -0.546 -0.810 1.900) 2.136 10.828 ( -2.993 4.950 1.622) 6.008 10.955 ( -0.029 -0.883 -6.047) 6.111 11.161 ( 1.870 1.818 -0.908) 2.762 11.344 ( -3.762 -2.396 1.539) 4.718 11.502 ( -3.349 -0.602 0.726) 3.479 11.535 ( 0.452 -1.024 4.457) 4.596 11.640 ( 0.756 -1.059 0.208) 1.317 11.683 ( -0.745 -2.099 1.679) 2.789 11.774 ( -3.885 0.152 -0.085) 3.889 11.981 ( 5.575 3.556 1.151) 6.712 12.029 ( 2.711 4.201 1.198) 5.141 12.128 ( -0.994 2.733 1.144) 3.125 12.193 ( -2.302 1.715 -0.850) 2.994 12.250 ( -1.247 0.981 1.253) 2.022 12.336 ( -1.665 1.469 1.832) 2.879 12.440 ( 3.492 -2.926 -2.271) 5.090 12.527 ( -1.014 -2.220 -1.958) 3.129 19.173 ( -0.016 1.797 -0.791) 1.964 19.289 ( -0.114 1.463 3.617) 3.904 19.300 ( 0.144 -2.008 -3.057) 3.660 19.394 ( -0.172 -1.443 0.665) 1.598 19.942 ( -0.248 -0.033 1.354) 1.377 20.005 ( 0.679 -1.341 2.693) 3.084 20.027 ( 1.336 -0.149 1.369) 1.918 20.146 ( -3.716 -3.190 -0.494) 4.922 20.441 ( 0.936 5.569 1.139) 5.761 20.513 ( 0.808 6.489 -1.118) 6.634 20.574 ( 3.918 4.640 0.032) 6.073 20.649 ( 0.965 6.080 -1.925) 6.450 20.821 ( -2.074 4.175 2.834) 5.455 20.933 ( -8.630 -0.323 0.802) 8.673 21.022 ( 4.395 0.965 -2.060) 4.949 21.169 ( 0.905 -0.736 -4.589) 4.735 21.251 ( 1.876 -2.735 1.410) 3.604 21.406 ( 0.460 -6.429 0.133) 6.446 21.472 ( -1.294 -5.798 0.060) 5.941 21.504 ( -0.170 -5.252 0.304) 5.263 22.027 ( -0.491 3.728 0.937) 3.876 22.083 ( 0.136 4.274 1.744) 4.618 22.172 ( -1.329 2.878 -1.271) 3.416 22.233 ( 0.047 2.689 -0.540) 2.743 22.366 ( 1.077 1.949 -0.116) 2.230 22.389 ( 1.624 0.600 -0.179) 1.740 22.439 ( 1.705 0.384 0.528) 1.826 22.499 ( 1.566 -1.210 -1.507) 2.488 22.634 ( 1.299 0.387 0.864) 1.608 22.731 ( -0.011 -2.143 -0.840) 2.302 22.906 ( -2.083 -4.630 -1.924) 5.429 22.954 ( -2.868 -4.548 -2.386) 5.882 ======================= Grid point 62 (27/45) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 0.000 0.421 4.666) 4.685 1.538 ( 0.000 0.365 5.507) 5.519 1.851 ( 0.000 12.800 7.824) 15.002 1.866 ( -0.000 14.541 10.602) 17.995 1.955 ( 0.000 -0.217 -2.656) 2.665 2.022 ( -0.000 1.520 1.882) 2.419 2.158 ( 0.000 0.884 -1.269) 1.547 2.167 ( -0.000 4.551 -0.364) 4.566 2.369 ( 0.000 -3.646 1.456) 3.926 2.419 ( 0.000 -0.627 -4.599) 4.641 2.465 ( 0.000 0.252 -1.594) 1.614 2.499 ( -0.000 2.070 -2.951) 3.604 2.557 ( 0.000 3.361 2.308) 4.077 2.641 ( 0.000 -0.777 0.608) 0.987 2.710 ( 0.000 -0.238 -3.466) 3.474 2.777 ( 0.000 4.622 1.044) 4.738 2.806 ( 0.000 3.753 -2.688) 4.616 2.808 ( -0.000 3.786 -1.775) 4.182 2.871 ( 0.000 3.829 -3.452) 5.155 2.882 ( -0.000 -3.675 -0.960) 3.799 2.927 ( -0.000 -0.231 2.304) 2.316 2.934 ( 0.000 2.578 0.995) 2.763 3.092 ( -0.000 0.483 -0.284) 0.561 3.100 ( 0.000 0.411 1.294) 1.357 3.167 ( 0.000 0.287 1.943) 1.964 3.201 ( 0.000 -2.441 -0.514) 2.494 3.239 ( 0.000 -3.773 -3.241) 4.974 3.355 ( 0.000 -2.161 1.319) 2.532 3.402 ( -0.000 -2.275 0.945) 2.463 3.404 ( 0.000 -5.321 2.474) 5.868 3.451 ( 0.000 -4.551 1.117) 4.686 3.556 ( 0.000 0.410 3.653) 3.676 3.645 ( 0.000 5.270 -6.206) 8.142 3.730 ( 0.000 3.647 1.598) 3.982 3.771 ( -0.000 4.280 -0.804) 4.355 3.802 ( 0.000 3.906 -2.673) 4.733 3.863 ( 0.000 2.374 1.402) 2.757 3.872 ( 0.000 9.157 1.890) 9.350 3.909 ( -0.000 -3.941 -1.429) 4.192 3.984 ( 0.000 5.095 2.844) 5.835 4.100 ( 0.000 -1.813 -4.431) 4.788 4.118 ( -0.000 -2.556 2.379) 3.492 4.204 ( 0.000 3.013 -1.264) 3.268 4.234 ( 0.000 -6.146 -0.501) 6.167 4.295 ( 0.000 -0.986 -3.941) 4.063 4.339 ( 0.000 -2.181 -4.401) 4.912 4.545 ( 0.000 -0.349 -5.475) 5.486 4.607 ( 0.000 -0.622 -1.916) 2.014 4.653 ( 0.000 4.157 -4.622) 6.217 4.756 ( 0.000 0.324 -2.270) 2.293 4.785 ( 0.000 9.222 -6.638) 11.362 4.819 ( 0.000 0.926 -1.833) 2.054 4.919 ( 0.000 1.922 -0.820) 2.090 4.971 ( 0.000 -2.440 0.724) 2.546 5.043 ( -0.000 2.579 -1.731) 3.106 5.058 ( 0.000 -0.334 -0.555) 0.648 5.127 ( 0.000 1.704 2.036) 2.655 5.128 ( 0.000 4.479 4.813) 6.575 5.186 ( -0.000 1.787 -0.002) 1.787 5.208 ( 0.000 3.352 -0.725) 3.429 5.339 ( 0.000 2.740 -0.175) 2.746 5.362 ( -0.000 0.822 3.944) 4.028 5.408 ( 0.000 3.437 4.646) 5.779 5.453 ( 0.000 4.254 2.495) 4.932 5.499 ( -0.000 -4.742 5.198) 7.036 5.513 ( 0.000 0.041 0.076) 0.087 5.634 ( 0.000 -2.270 -0.589) 2.345 5.645 ( 0.000 -3.336 -0.675) 3.404 5.726 ( 0.000 0.185 1.318) 1.331 5.752 ( 0.000 -1.153 0.605) 1.302 5.773 ( 0.000 0.412 1.144) 1.216 5.793 ( 0.000 -2.503 3.981) 4.702 5.852 ( 0.000 -3.403 0.691) 3.472 5.860 ( -0.000 0.429 4.586) 4.606 5.996 ( 0.000 -0.057 5.877) 5.877 6.012 ( 0.000 -3.959 3.068) 5.009 6.100 ( 0.000 0.133 1.770) 1.775 6.106 ( -0.000 -0.436 1.964) 2.012 6.143 ( 0.000 -6.123 -3.002) 6.819 6.217 ( 0.000 -4.865 0.174) 4.868 6.334 ( 0.000 2.023 -2.286) 3.053 6.386 ( 0.000 3.603 -1.390) 3.862 6.442 ( -0.000 0.928 -1.573) 1.826 6.468 ( 0.000 5.160 -4.384) 6.771 6.551 ( 0.000 3.935 0.350) 3.951 6.571 ( 0.000 1.110 -3.284) 3.467 6.636 ( 0.000 2.441 -3.276) 4.086 6.700 ( 0.000 3.868 -1.987) 4.348 6.749 ( -0.000 -0.937 2.312) 2.495 6.793 ( 0.000 2.640 3.616) 4.477 6.837 ( 0.000 0.459 -2.788) 2.825 6.942 ( 0.000 1.187 0.864) 1.468 7.360 ( 0.000 1.038 -0.553) 1.176 7.385 ( -0.000 0.105 1.168) 1.173 7.418 ( 0.000 0.676 -3.330) 3.398 7.521 ( 0.000 0.703 0.191) 0.729 8.650 ( -0.000 1.587 2.367) 2.850 8.650 ( 0.000 2.618 2.659) 3.731 8.855 ( 0.000 -2.483 -2.861) 3.789 8.922 ( -0.000 -0.889 -0.526) 1.033 8.971 ( 0.000 0.852 -3.858) 3.951 9.186 ( -0.000 -2.675 3.006) 4.024 9.196 ( 0.000 -0.636 -5.228) 5.267 9.322 ( 0.000 1.595 3.435) 3.788 9.403 ( 0.000 -7.967 -2.415) 8.325 9.475 ( 0.000 -3.093 0.175) 3.098 9.599 ( 0.000 -2.038 -0.222) 2.050 9.672 ( -0.000 0.932 -4.014) 4.121 9.739 ( 0.000 -3.088 -4.236) 5.242 9.844 ( 0.000 -5.301 -4.469) 6.934 9.844 ( -0.000 3.440 3.065) 4.607 9.972 ( 0.000 -0.873 1.714) 1.924 10.244 ( -0.000 1.544 0.225) 1.560 10.270 ( 0.000 3.579 -0.141) 3.582 10.346 ( 0.000 -1.817 2.673) 3.232 10.379 ( 0.000 -1.209 -1.676) 2.067 10.561 ( 0.000 4.287 2.793) 5.117 10.680 ( 0.000 4.361 0.015) 4.361 10.759 ( 0.000 4.243 -0.564) 4.280 10.762 ( -0.000 -1.172 4.126) 4.289 10.966 ( 0.000 0.274 -3.058) 3.070 11.208 ( -0.000 -1.133 6.852) 6.945 11.282 ( 0.000 -1.593 -6.777) 6.961 11.453 ( 0.000 -0.924 -0.744) 1.186 11.579 ( -0.000 -0.767 3.586) 3.667 11.608 ( 0.000 -0.813 4.634) 4.705 11.687 ( 0.000 -0.184 -1.603) 1.613 11.736 ( 0.000 -1.454 0.936) 1.729 12.050 ( 0.000 4.277 0.430) 4.299 12.080 ( 0.000 1.604 0.229) 1.620 12.109 ( 0.000 2.933 0.990) 3.095 12.124 ( -0.000 2.929 2.133) 3.624 12.269 ( 0.000 1.166 0.478) 1.260 12.304 ( 0.000 1.222 2.187) 2.505 12.484 ( 0.000 -1.296 -3.060) 3.323 12.506 ( -0.000 -3.685 -1.894) 4.143 19.173 ( 0.000 1.777 -0.799) 1.948 19.288 ( 0.000 1.511 3.726) 4.021 19.302 ( 0.000 -2.013 -3.264) 3.834 19.392 ( 0.000 -1.426 0.820) 1.645 19.940 ( 0.000 0.349 1.221) 1.270 20.006 ( 0.000 -0.164 3.773) 3.777 20.067 ( -0.000 -2.966 -0.688) 3.045 20.086 ( 0.000 -1.468 0.735) 1.642 20.460 ( 0.000 5.869 -0.038) 5.869 20.498 ( 0.000 7.104 1.369) 7.234 20.650 ( 0.000 6.457 -3.256) 7.232 20.659 ( 0.000 1.094 -4.266) 4.404 20.802 ( 0.000 4.918 4.200) 6.468 20.824 ( 0.000 1.519 4.551) 4.798 21.080 ( 0.000 0.174 -4.003) 4.006 21.156 ( 0.000 -0.819 -3.104) 3.210 21.274 ( 0.000 -3.355 0.560) 3.401 21.412 ( 0.000 -2.868 3.662) 4.652 21.460 ( 0.000 -7.387 -2.310) 7.740 21.499 ( 0.000 -5.645 0.084) 5.645 22.023 ( 0.000 3.439 0.289) 3.451 22.081 ( 0.000 4.883 2.935) 5.697 22.161 ( 0.000 1.199 -2.948) 3.183 22.230 ( 0.000 2.022 0.156) 2.028 22.391 ( -0.000 0.187 -0.337) 0.385 22.399 ( 0.000 3.027 0.493) 3.067 22.478 ( -0.000 0.424 -0.839) 0.940 22.484 ( 0.000 2.225 -0.811) 2.368 22.668 ( 0.000 -1.499 0.091) 1.502 22.727 ( 0.000 -0.954 2.186) 2.385 22.883 ( 0.000 -6.062 -3.974) 7.249 22.916 ( 0.000 -5.553 -2.482) 6.082 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.00 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 0.000 4.556 0.100) 4.557 1.564 ( 0.000 1.799 0.938) 2.029 1.773 ( 0.000 -2.945 -5.838) 6.539 1.835 ( 0.000 -5.627 -0.168) 5.630 1.929 ( 0.000 12.332 0.400) 12.338 2.059 ( 0.000 2.618 -3.291) 4.205 2.114 ( 0.000 1.283 -4.885) 5.051 2.227 ( 0.000 -4.024 -8.998) 9.857 2.346 ( 0.000 2.678 -1.029) 2.869 2.352 ( 0.000 2.192 0.061) 2.193 2.428 ( 0.000 -2.207 0.280) 2.224 2.430 ( 0.000 -0.190 4.893) 4.896 2.495 ( 0.000 -2.059 -1.366) 2.471 2.554 ( 0.000 -4.462 -0.061) 4.462 2.720 ( 0.000 2.581 2.406) 3.529 2.751 ( 0.000 0.069 2.928) 2.928 2.816 ( 0.000 1.922 1.769) 2.612 2.818 ( 0.000 5.283 5.225) 7.430 2.862 ( 0.000 -0.392 3.188) 3.212 2.917 ( 0.000 -3.193 -2.397) 3.992 2.920 ( 0.000 2.821 3.908) 4.819 2.968 ( 0.000 -1.653 3.804) 4.148 3.078 ( 0.000 2.824 -1.999) 3.460 3.117 ( 0.000 -1.450 0.939) 1.727 3.197 ( 0.000 -1.782 1.257) 2.181 3.201 ( 0.000 -3.103 -0.621) 3.164 3.293 ( 0.000 0.106 -0.194) 0.221 3.349 ( 0.000 -4.364 -3.374) 5.516 3.416 ( 0.000 1.837 0.436) 1.888 3.428 ( 0.000 1.496 -2.201) 2.661 3.538 ( 0.000 -0.552 -0.246) 0.604 3.547 ( 0.000 0.696 -2.014) 2.131 3.683 ( 0.000 0.288 4.193) 4.203 3.726 ( 0.000 -1.773 -0.594) 1.870 3.836 ( 0.000 0.747 -9.804) 9.832 3.837 ( 0.000 3.661 -3.206) 4.866 3.946 ( 0.000 0.960 -4.660) 4.758 3.978 ( 0.000 -3.088 -4.560) 5.507 4.040 ( 0.000 3.007 3.115) 4.330 4.070 ( 0.000 0.525 1.260) 1.365 4.126 ( 0.000 -0.472 0.917) 1.032 4.146 ( 0.000 -2.265 0.592) 2.341 4.219 ( 0.000 6.530 4.474) 7.916 4.302 ( 0.000 -1.542 0.918) 1.794 4.394 ( 0.000 -0.014 -0.025) 0.028 4.479 ( 0.000 -6.697 1.918) 6.966 4.513 ( 0.000 4.244 -5.635) 7.054 4.580 ( 0.000 -0.471 -0.948) 1.058 4.677 ( 0.000 2.909 -0.447) 2.944 4.725 ( 0.000 -2.404 -3.524) 4.266 4.807 ( 0.000 2.512 -1.230) 2.797 4.848 ( 0.000 0.328 -4.001) 4.014 4.966 ( 0.000 6.943 0.276) 6.949 4.973 ( 0.000 -0.214 -1.621) 1.635 4.983 ( 0.000 2.561 -2.369) 3.489 5.073 ( 0.000 1.597 -1.251) 2.028 5.123 ( 0.000 4.031 3.054) 5.057 5.172 ( 0.000 2.452 3.972) 4.668 5.228 ( 0.000 -0.117 0.692) 0.701 5.282 ( 0.000 -1.094 2.925) 3.123 5.366 ( 0.000 -0.969 -1.083) 1.454 5.383 ( 0.000 -2.265 -0.231) 2.276 5.418 ( 0.000 2.803 1.103) 3.012 5.433 ( 0.000 -3.023 1.858) 3.549 5.456 ( 0.000 -0.381 0.435) 0.579 5.530 ( 0.000 3.083 0.627) 3.146 5.535 ( 0.000 -2.206 3.313) 3.980 5.612 ( 0.000 -0.488 -2.215) 2.268 5.657 ( 0.000 1.536 2.294) 2.761 5.705 ( 0.000 -2.655 2.764) 3.832 5.780 ( 0.000 -2.611 5.558) 6.141 5.791 ( 0.000 -5.903 0.351) 5.914 5.842 ( 0.000 2.895 3.719) 4.713 5.876 ( 0.000 -1.951 0.639) 2.053 5.923 ( 0.000 3.063 1.497) 3.409 5.974 ( 0.000 -2.542 3.844) 4.608 6.019 ( 0.000 0.466 5.052) 5.073 6.061 ( 0.000 -2.800 3.975) 4.862 6.206 ( 0.000 0.044 -2.098) 2.098 6.235 ( 0.000 -1.714 -3.331) 3.746 6.391 ( 0.000 1.525 -1.303) 2.006 6.404 ( 0.000 0.496 -1.172) 1.272 6.447 ( 0.000 3.307 -2.099) 3.917 6.480 ( 0.000 0.699 -1.353) 1.522 6.543 ( 0.000 1.550 -0.304) 1.580 6.564 ( 0.000 -0.326 -0.142) 0.356 6.690 ( 0.000 4.121 -1.777) 4.487 6.735 ( 0.000 -0.331 -0.594) 0.680 6.767 ( 0.000 0.382 1.263) 1.319 6.775 ( 0.000 -0.080 -1.093) 1.096 6.902 ( 0.000 3.690 1.934) 4.166 6.961 ( 0.000 -2.031 -0.088) 2.033 7.363 ( 0.000 1.415 -1.784) 2.277 7.375 ( 0.000 0.424 -1.813) 1.862 7.487 ( 0.000 0.305 -0.579) 0.655 7.495 ( 0.000 -0.650 -0.792) 1.024 8.533 ( 0.000 4.221 1.845) 4.607 8.626 ( 0.000 -4.983 0.632) 5.023 8.921 ( 0.000 0.349 -6.225) 6.235 8.937 ( 0.000 -0.902 -5.475) 5.549 9.079 ( 0.000 3.149 0.799) 3.249 9.120 ( 0.000 -0.125 1.999) 2.003 9.255 ( 0.000 -1.551 4.825) 5.068 9.271 ( 0.000 -1.476 -0.656) 1.615 9.327 ( 0.000 -2.468 2.502) 3.514 9.376 ( 0.000 -4.264 -1.740) 4.605 9.572 ( 0.000 1.449 -3.174) 3.489 9.606 ( 0.000 -3.047 -2.292) 3.813 9.671 ( 0.000 2.725 -3.897) 4.755 9.719 ( 0.000 -1.514 -4.911) 5.139 10.011 ( 0.000 -0.076 -0.536) 0.541 10.015 ( 0.000 -0.174 1.902) 1.910 10.303 ( 0.000 5.660 -0.877) 5.727 10.317 ( 0.000 2.926 1.363) 3.228 10.376 ( 0.000 3.474 3.802) 5.149 10.406 ( 0.000 -3.793 0.271) 3.802 10.477 ( 0.000 0.347 0.998) 1.057 10.543 ( 0.000 -3.768 5.106) 6.346 10.780 ( 0.000 2.428 -0.601) 2.502 10.863 ( 0.000 -5.837 -5.887) 8.290 11.037 ( 0.000 9.898 2.387) 10.181 11.193 ( 0.000 -3.390 0.431) 3.417 11.328 ( 0.000 1.305 0.514) 1.402 11.439 ( 0.000 -7.465 -1.126) 7.550 11.545 ( 0.000 3.413 3.196) 4.676 11.614 ( 0.000 -3.480 0.699) 3.550 11.701 ( 0.000 3.751 1.762) 4.144 11.776 ( 0.000 -3.953 -0.158) 3.956 12.017 ( 0.000 5.120 1.817) 5.433 12.063 ( 0.000 0.966 1.264) 1.591 12.178 ( 0.000 1.173 -0.641) 1.337 12.195 ( 0.000 -0.771 -1.527) 1.710 12.303 ( 0.000 0.173 0.639) 0.662 12.326 ( 0.000 -2.522 0.565) 2.584 12.420 ( 0.000 4.412 0.687) 4.465 12.491 ( 0.000 -3.012 -0.569) 3.066 19.213 ( 0.000 2.239 -1.780) 2.860 19.256 ( 0.000 -2.320 -2.501) 3.411 19.323 ( 0.000 1.934 2.336) 3.033 19.362 ( 0.000 -2.017 1.240) 2.368 19.944 ( 0.000 0.294 1.445) 1.475 19.958 ( 0.000 -1.179 1.307) 1.760 20.059 ( 0.000 2.361 1.301) 2.696 20.112 ( 0.000 -3.340 -0.014) 3.340 20.517 ( 0.000 2.472 0.748) 2.583 20.530 ( 0.000 1.496 0.582) 1.605 20.720 ( 0.000 7.887 -0.784) 7.926 20.761 ( 0.000 5.284 -1.580) 5.515 20.882 ( 0.000 -0.382 0.321) 0.499 20.916 ( 0.000 -5.686 0.893) 5.756 21.031 ( 0.000 0.939 -2.333) 2.515 21.084 ( 0.000 -3.640 -1.971) 4.139 21.240 ( 0.000 1.928 0.286) 1.949 21.295 ( 0.000 -3.422 -1.468) 3.724 21.401 ( 0.000 -1.289 1.744) 2.168 21.434 ( 0.000 -3.369 0.523) 3.410 22.098 ( 0.000 2.733 1.123) 2.955 22.124 ( 0.000 0.347 0.879) 0.945 22.275 ( 0.000 2.757 -0.306) 2.774 22.285 ( 0.000 2.914 -0.354) 2.935 22.372 ( 0.000 -0.101 -0.131) 0.165 22.375 ( 0.000 -1.548 -0.509) 1.629 22.407 ( 0.000 0.655 0.157) 0.674 22.423 ( 0.000 -1.227 -0.495) 1.323 22.647 ( 0.000 0.245 -0.131) 0.277 22.671 ( 0.000 -2.673 -1.019) 2.860 22.900 ( 0.000 0.278 -0.717) 0.769 22.925 ( 0.000 -2.169 -1.164) 2.462 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.25 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -0.576 3.918 -0.053) 3.960 1.588 ( 1.463 3.986 0.102) 4.247 1.772 ( -0.142 -5.646 -5.922) 8.184 1.845 ( -0.005 -8.858 -2.402) 9.178 2.043 ( 8.536 10.534 0.284) 13.562 2.093 ( 6.151 9.593 0.384) 11.403 2.186 ( 4.942 -0.126 -5.407) 7.326 2.238 ( 0.412 -1.318 -1.595) 2.109 2.338 ( 1.231 1.161 -2.592) 3.095 2.388 ( 1.679 1.275 -1.463) 2.566 2.416 ( 1.876 0.970 0.579) 2.190 2.475 ( 5.831 -3.366 1.821) 6.975 2.539 ( 1.343 -2.118 -2.032) 3.228 2.626 ( 6.712 -3.114 0.587) 7.423 2.679 ( -4.265 3.827 3.404) 6.665 2.742 ( -1.459 -0.502 4.106) 4.387 2.771 ( -0.621 1.357 3.165) 3.499 2.818 ( -0.596 -1.562 1.766) 2.432 2.895 ( 2.730 1.011 2.777) 4.023 2.924 ( 1.790 3.096 -0.574) 3.622 2.961 ( 1.582 -2.076 3.708) 4.534 3.009 ( 3.053 0.651 -1.671) 3.541 3.076 ( 0.748 1.108 -0.779) 1.547 3.102 ( -1.156 0.289 0.446) 1.272 3.151 ( -5.383 -0.032 -1.913) 5.713 3.187 ( -1.018 -3.146 1.379) 3.583 3.242 ( -4.341 0.035 -1.143) 4.489 3.294 ( -3.787 -2.884 -2.951) 5.601 3.377 ( -5.633 -0.137 1.539) 5.841 3.396 ( -4.175 -1.114 0.104) 4.322 3.446 ( -3.561 -3.102 -1.067) 4.842 3.610 ( -1.460 -0.007 3.787) 4.058 3.691 ( 4.204 0.623 0.216) 4.256 3.753 ( -3.936 3.292 -7.813) 9.347 3.807 ( 3.171 -2.215 0.799) 3.950 3.851 ( -1.177 2.866 -2.797) 4.174 3.901 ( 0.568 2.251 -4.333) 4.916 3.960 ( -3.698 -2.392 -2.847) 5.245 4.024 ( -1.046 2.180 1.958) 3.111 4.074 ( -0.367 2.164 1.664) 2.754 4.103 ( 0.004 -2.545 -0.623) 2.621 4.151 ( -3.040 1.032 1.545) 3.563 4.172 ( -1.014 1.205 0.885) 1.806 4.271 ( -2.963 1.518 -0.587) 3.381 4.355 ( -8.167 -2.040 -1.029) 8.480 4.422 ( 0.173 7.471 -0.731) 7.509 4.511 ( -0.383 1.352 -2.322) 2.715 4.616 ( 1.746 -4.375 -5.243) 7.048 4.690 ( 1.498 -1.225 -0.317) 1.961 4.767 ( 2.157 4.329 0.063) 4.838 4.812 ( 1.920 1.068 -2.956) 3.684 4.840 ( -0.605 2.087 -1.656) 2.732 4.941 ( -1.654 -0.958 -1.145) 2.228 4.966 ( 0.144 1.226 0.500) 1.332 4.994 ( -0.938 -0.633 -1.596) 1.956 5.070 ( -0.646 -2.533 0.053) 2.614 5.134 ( 1.747 5.305 0.734) 5.633 5.185 ( 0.880 2.602 2.293) 3.578 5.237 ( -0.015 1.037 1.411) 1.751 5.296 ( -0.840 3.415 -0.005) 3.516 5.350 ( 2.792 -2.710 1.138) 4.053 5.391 ( 2.250 0.899 3.084) 3.922 5.435 ( 0.153 -1.635 2.039) 2.618 5.449 ( -0.230 4.644 1.008) 4.757 5.487 ( 1.932 -0.016 0.671) 2.045 5.504 ( 1.445 -2.360 1.847) 3.327 5.591 ( -1.227 0.559 -0.373) 1.399 5.627 ( 2.385 -1.291 3.300) 4.271 5.655 ( 1.051 -2.853 -1.167) 3.257 5.700 ( 1.468 -0.098 0.089) 1.473 5.752 ( 0.150 -0.069 3.647) 3.650 5.800 ( -3.512 -0.476 4.349) 5.610 5.837 ( -0.810 -1.201 2.896) 3.238 5.856 ( -1.242 -5.669 0.285) 5.810 5.917 ( 1.163 2.179 2.501) 3.516 5.984 ( 0.121 -2.215 5.189) 5.643 6.052 ( 2.092 -1.054 2.567) 3.475 6.062 ( 0.992 -0.080 3.101) 3.257 6.167 ( -3.357 -0.715 -1.369) 3.695 6.213 ( -3.885 -0.991 -0.562) 4.049 6.353 ( 0.411 1.202 -3.511) 3.734 6.440 ( 0.829 3.034 -1.589) 3.523 6.461 ( 1.035 1.929 -1.470) 2.637 6.494 ( 1.966 -0.434 -2.332) 3.081 6.560 ( 0.593 -0.238 -2.220) 2.310 6.585 ( 2.488 1.347 1.729) 3.316 6.696 ( -0.166 3.003 -2.452) 3.881 6.725 ( -1.251 -0.697 0.330) 1.470 6.760 ( 0.313 1.482 0.685) 1.662 6.805 ( 2.480 -0.228 -1.095) 2.720 6.889 ( -1.493 3.728 2.070) 4.518 6.951 ( -0.959 -1.815 0.561) 2.128 7.366 ( 0.421 1.136 -0.993) 1.566 7.380 ( 0.324 -0.013 -1.185) 1.229 7.453 ( -1.925 0.061 -1.706) 2.573 7.522 ( 1.214 0.105 -0.424) 1.290 8.585 ( 5.679 4.372 1.697) 7.365 8.678 ( 5.378 -4.546 0.577) 7.065 8.868 ( -5.446 1.422 -2.361) 6.104 8.942 ( -1.916 0.097 -5.109) 5.457 9.000 ( -3.904 -0.834 -0.022) 3.992 9.141 ( 0.408 0.331 -1.031) 1.158 9.210 ( -3.197 -0.796 -0.919) 3.420 9.266 ( -2.407 -4.903 -1.082) 5.568 9.346 ( 2.378 -0.259 4.001) 4.662 9.371 ( 0.521 -3.322 2.212) 4.025 9.615 ( 4.093 0.650 -4.445) 6.077 9.629 ( 1.550 -0.491 -3.209) 3.598 9.685 ( 1.125 1.076 -3.511) 3.841 9.761 ( 2.837 -1.942 -4.240) 5.459 9.947 ( -3.763 1.784 0.592) 4.207 9.990 ( -3.783 -0.442 2.714) 4.677 10.258 ( 0.124 2.365 1.628) 2.874 10.320 ( -2.622 -3.571 0.074) 4.430 10.366 ( 0.570 3.652 0.371) 3.715 10.395 ( -2.039 0.880 0.429) 2.262 10.554 ( 7.128 3.038 2.405) 8.113 10.628 ( 5.468 -0.951 4.214) 6.969 10.787 ( 1.436 0.871 -0.861) 1.887 10.888 ( 2.585 -4.250 -3.532) 6.101 10.966 ( -6.088 7.456 0.627) 9.646 11.187 ( -1.593 -3.086 3.370) 4.840 11.267 ( -4.320 -0.627 -2.292) 4.930 11.456 ( -2.127 -3.359 0.877) 4.071 11.549 ( 2.333 1.790 1.913) 3.508 11.607 ( 0.898 -2.063 1.087) 2.499 11.686 ( -2.022 2.244 1.039) 3.195 11.744 ( -3.033 -2.718 -0.015) 4.073 12.053 ( 3.313 3.326 1.033) 4.807 12.093 ( 2.935 1.735 1.211) 3.618 12.161 ( -1.664 0.716 -0.683) 1.936 12.196 ( -0.783 -0.806 -1.079) 1.558 12.280 ( -0.931 1.948 1.849) 2.842 12.326 ( -0.688 -2.125 1.515) 2.699 12.436 ( 1.541 2.060 -0.697) 2.665 12.486 ( -0.540 -2.151 -1.003) 2.435 19.211 ( -0.133 2.024 -1.792) 2.706 19.259 ( 0.278 -2.101 -2.637) 3.383 19.321 ( -0.222 1.752 2.465) 3.032 19.361 ( -0.040 -1.826 1.336) 2.263 19.943 ( 0.145 0.172 0.999) 1.024 19.977 ( 1.817 -0.964 1.587) 2.598 20.047 ( -1.188 1.603 1.247) 2.353 20.090 ( -2.075 -2.465 0.429) 3.250 20.533 ( 2.059 3.870 0.317) 4.395 20.574 ( 3.881 -0.038 -0.378) 3.900 20.689 ( -2.919 6.587 -0.568) 7.227 20.763 ( 0.058 4.629 -2.166) 5.111 20.861 ( -3.445 -3.543 1.559) 5.182 20.882 ( -1.635 -0.202 2.018) 2.605 21.048 ( 2.235 1.628 -2.399) 3.661 21.104 ( 0.812 -4.506 -3.121) 5.541 21.246 ( 0.462 1.052 -0.039) 1.150 21.316 ( 2.276 -3.020 -0.452) 3.808 21.391 ( -1.170 -1.545 1.446) 2.418 21.432 ( -0.235 -2.656 0.766) 2.774 22.086 ( -0.941 2.084 0.208) 2.296 22.137 ( 1.306 1.097 1.015) 1.985 22.226 ( -3.592 2.946 0.142) 4.647 22.264 ( -2.041 0.034 0.249) 2.056 22.367 ( 0.748 -0.692 -1.122) 1.516 22.403 ( 2.616 0.263 -0.129) 2.632 22.446 ( 3.002 -0.017 -0.290) 3.016 22.487 ( 3.414 0.191 -0.026) 3.419 22.642 ( 0.988 1.024 -0.294) 1.453 22.692 ( 2.284 -2.460 -0.789) 3.448 22.856 ( -4.619 -0.240 -0.853) 4.703 22.891 ( -3.611 -2.330 -1.081) 4.431 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 0.000 3.281 -0.227) 3.289 1.600 ( 0.000 6.747 -0.842) 6.800 1.781 ( 0.000 -7.753 -4.998) 9.225 1.829 ( -0.000 -12.146 -4.852) 13.079 2.127 ( 0.000 9.628 -0.045) 9.628 2.146 ( -0.000 10.465 3.229) 10.952 2.250 ( 0.000 -1.314 -8.198) 8.302 2.258 ( 0.000 3.442 2.192) 4.081 2.361 ( -0.000 5.210 2.552) 5.801 2.398 ( 0.000 -0.508 -1.947) 2.012 2.495 ( 0.000 1.934 -1.797) 2.640 2.518 ( -0.000 -0.113 0.175) 0.208 2.588 ( -0.000 -6.008 3.961) 7.197 2.598 ( 0.000 -0.447 2.992) 3.025 2.640 ( 0.000 -3.739 1.858) 4.175 2.730 ( 0.000 -1.386 2.325) 2.707 2.858 ( -0.000 0.316 -3.193) 3.209 2.862 ( 0.000 0.605 -2.636) 2.704 2.894 ( -0.000 -1.561 0.861) 1.783 2.894 ( 0.000 0.574 1.709) 1.803 2.971 ( 0.000 4.155 0.259) 4.163 3.007 ( 0.000 5.754 0.270) 5.760 3.067 ( 0.000 0.363 -4.230) 4.245 3.093 ( 0.000 0.959 1.758) 2.003 3.148 ( 0.000 -1.239 3.132) 3.368 3.156 ( -0.000 -0.063 -0.464) 0.468 3.242 ( -0.000 -8.387 -0.395) 8.396 3.253 ( 0.000 1.238 -2.041) 2.387 3.299 ( 0.000 -4.945 0.657) 4.989 3.322 ( 0.000 -2.992 0.456) 3.027 3.371 ( 0.000 -3.118 2.870) 4.238 3.590 ( 0.000 1.461 3.198) 3.516 3.717 ( 0.000 3.259 -7.795) 8.449 3.748 ( 0.000 -0.036 -1.705) 1.706 3.811 ( 0.000 -2.152 0.619) 2.239 3.846 ( 0.000 3.473 1.845) 3.932 3.919 ( -0.000 3.828 -1.758) 4.212 3.922 ( 0.000 -4.131 0.848) 4.217 4.039 ( 0.000 7.366 1.907) 7.609 4.056 ( -0.000 0.145 0.473) 0.495 4.092 ( 0.000 -1.000 -6.335) 6.413 4.135 ( -0.000 0.973 1.374) 1.684 4.179 ( 0.000 3.037 -0.489) 3.076 4.212 ( 0.000 -5.000 0.044) 5.000 4.254 ( 0.000 2.382 -3.886) 4.558 4.435 ( 0.000 11.844 1.317) 11.917 4.517 ( 0.000 -3.046 -3.599) 4.715 4.601 ( 0.000 -1.024 -4.212) 4.334 4.750 ( -0.000 2.438 0.227) 2.448 4.752 ( 0.000 3.114 -5.709) 6.503 4.836 ( -0.000 1.706 -3.894) 4.252 4.854 ( 0.000 -2.230 0.331) 2.254 4.932 ( -0.000 -0.942 3.851) 3.964 4.945 ( 0.000 -7.551 1.655) 7.730 4.977 ( 0.000 1.578 -3.041) 3.426 5.064 ( 0.000 -3.038 0.268) 3.050 5.163 ( 0.000 5.769 1.635) 5.997 5.188 ( 0.000 5.215 -0.062) 5.216 5.243 ( 0.000 0.665 -0.454) 0.805 5.285 ( 0.000 -0.354 0.758) 0.837 5.386 ( 0.000 -0.575 4.717) 4.752 5.393 ( -0.000 2.643 2.492) 3.633 5.444 ( 0.000 -0.287 4.577) 4.586 5.457 ( 0.000 4.308 0.616) 4.352 5.521 ( 0.000 0.001 0.781) 0.781 5.550 ( -0.000 3.185 -0.026) 3.185 5.553 ( 0.000 -2.626 1.349) 2.953 5.596 ( 0.000 -1.236 -1.819) 2.200 5.715 ( 0.000 -2.144 0.795) 2.287 5.718 ( 0.000 -1.350 3.392) 3.651 5.753 ( -0.000 -2.831 0.492) 2.873 5.761 ( 0.000 -0.828 3.151) 3.257 5.828 ( 0.000 1.800 1.126) 2.123 5.832 ( 0.000 -5.050 1.929) 5.406 5.940 ( 0.000 -1.172 2.725) 2.966 5.976 ( 0.000 -2.118 7.154) 7.461 6.079 ( 0.000 1.175 0.072) 1.177 6.101 ( 0.000 0.824 1.918) 2.087 6.116 ( -0.000 -0.719 -0.335) 0.793 6.142 ( 0.000 -2.998 1.880) 3.539 6.370 ( 0.000 1.208 -4.139) 4.312 6.450 ( 0.000 2.900 -1.387) 3.215 6.478 ( -0.000 2.767 -1.982) 3.403 6.525 ( 0.000 0.439 -4.421) 4.443 6.543 ( 0.000 -2.952 -1.778) 3.446 6.626 ( 0.000 3.309 3.351) 4.710 6.687 ( 0.000 1.567 -3.907) 4.210 6.701 ( 0.000 -2.447 1.605) 2.926 6.771 ( 0.000 2.384 -0.318) 2.405 6.844 ( -0.000 0.098 -3.134) 3.135 6.859 ( 0.000 3.822 3.811) 5.397 6.940 ( 0.000 -1.406 1.749) 2.244 7.374 ( 0.000 0.456 -0.540) 0.707 7.381 ( 0.000 -0.300 0.678) 0.742 7.434 ( 0.000 0.572 -3.458) 3.505 7.532 ( 0.000 0.338 -0.334) 0.475 8.699 ( -0.000 3.054 0.803) 3.158 8.723 ( 0.000 4.335 1.960) 4.757 8.800 ( 0.000 -3.099 -1.833) 3.600 8.868 ( -0.000 -4.016 1.206) 4.193 8.988 ( 0.000 0.812 -5.732) 5.789 9.145 ( -0.000 -0.356 -1.044) 1.103 9.175 ( 0.000 -1.231 -4.568) 4.731 9.234 ( 0.000 -5.949 -2.626) 6.503 9.378 ( -0.027 -3.645 3.444) 5.015 9.378 ( 0.027 1.228 6.683) 6.794 9.628 ( 0.000 1.876 -5.723) 6.022 9.683 ( -0.000 0.179 -5.518) 5.521 9.702 ( 0.000 0.018 -3.954) 3.954 9.769 ( 0.000 -3.038 -4.583) 5.499 9.902 ( 0.000 2.148 3.792) 4.358 9.955 ( 0.000 -0.963 4.994) 5.086 10.289 ( -0.000 2.794 0.067) 2.794 10.324 ( 0.000 2.015 -0.467) 2.069 10.345 ( -0.000 -2.342 -1.055) 2.569 10.346 ( 0.000 0.389 0.053) 0.393 10.631 ( 0.000 2.280 3.170) 3.905 10.682 ( 0.000 -1.005 7.149) 7.220 10.845 ( -0.000 3.711 -2.612) 4.538 10.847 ( 0.000 6.486 -0.810) 6.537 10.941 ( 0.000 -3.041 -2.864) 4.177 11.160 ( 0.000 -2.790 8.176) 8.639 11.224 ( 0.000 -2.990 -6.216) 6.898 11.411 ( 0.000 -1.890 2.164) 2.873 11.600 ( -0.000 1.970 0.851) 2.146 11.618 ( 0.000 1.334 2.451) 2.791 11.667 ( 0.000 -1.590 -1.046) 1.903 11.696 ( -0.000 -2.150 0.533) 2.215 12.111 ( 0.000 1.797 0.239) 1.813 12.112 ( -0.000 1.589 -0.602) 1.699 12.155 ( 0.000 0.113 0.335) 0.354 12.161 ( -0.000 1.891 0.920) 2.103 12.281 ( -0.000 0.318 1.908) 1.935 12.313 ( 0.000 -0.178 2.320) 2.327 12.457 ( 0.000 -1.348 -1.667) 2.144 12.476 ( 0.000 0.047 -1.325) 1.326 19.210 ( 0.000 1.855 -1.801) 2.585 19.263 ( 0.000 -1.930 -2.820) 3.418 19.318 ( 0.000 1.583 2.643) 3.081 19.361 ( 0.000 -1.646 1.427) 2.179 19.946 ( 0.000 0.233 0.627) 0.669 20.007 ( 0.000 0.101 3.032) 3.034 20.026 ( 0.000 -1.160 -0.569) 1.292 20.065 ( 0.000 -0.673 1.350) 1.509 20.565 ( 0.000 4.637 -1.139) 4.775 20.622 ( 0.000 4.999 1.493) 5.218 20.651 ( -0.000 -1.867 -3.451) 3.924 20.762 ( 0.000 4.177 -2.717) 4.983 20.809 ( 0.000 -2.069 4.383) 4.847 20.873 ( 0.000 2.193 2.777) 3.539 21.079 ( 0.000 -0.115 -3.238) 3.240 21.104 ( 0.000 -3.266 -3.357) 4.683 21.250 ( 0.000 0.237 -0.052) 0.243 21.360 ( 0.000 -1.970 3.420) 3.947 21.361 ( -0.000 -2.865 -2.134) 3.572 21.428 ( 0.000 -1.747 1.066) 2.046 22.076 ( 0.000 1.763 -0.513) 1.836 22.168 ( -0.000 3.664 3.431) 5.019 22.173 ( 0.000 0.204 -2.447) 2.455 22.243 ( 0.000 -0.628 1.081) 1.250 22.380 ( 0.000 -0.583 -1.464) 1.576 22.439 ( 0.000 1.274 0.574) 1.397 22.472 ( 0.000 -0.704 -0.705) 0.996 22.500 ( 0.000 -0.319 -0.466) 0.565 22.690 ( 0.000 3.225 -0.640) 3.288 22.730 ( 0.000 0.794 1.429) 1.634 22.783 ( -0.000 -4.509 -2.806) 5.311 22.836 ( 0.000 -2.583 -0.749) 2.689 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 0.000 0.000 22.958) 22.958 1.094 ( 0.000 0.000 25.782) 25.782 1.445 ( 0.000 0.000 -19.240) 19.240 1.578 ( 0.000 0.000 -21.300) 21.300 1.931 ( 0.000 0.000 4.139) 4.139 1.937 ( 0.000 0.000 4.241) 4.241 2.032 ( 0.000 0.000 33.664) 33.664 2.042 ( 0.000 0.000 6.874) 6.874 2.058 ( 0.000 0.000 9.580) 9.580 2.134 ( 0.000 0.000 8.853) 8.853 2.181 ( 0.000 0.000 5.173) 5.173 2.378 ( 0.000 0.000 1.698) 1.698 2.385 ( 0.000 0.000 -10.228) 10.228 2.403 ( 0.000 0.000 -4.429) 4.429 2.493 ( 0.000 0.000 0.435) 0.435 2.557 ( 0.000 0.000 3.894) 3.894 2.760 ( 0.000 0.000 4.041) 4.041 2.785 ( 0.000 0.000 2.520) 2.520 2.813 ( 0.000 0.000 6.491) 6.491 2.858 ( 0.000 0.000 -1.138) 1.138 2.890 ( 0.000 0.000 -2.281) 2.281 3.006 ( 0.000 0.000 0.578) 0.578 3.025 ( 0.000 0.000 -2.459) 2.459 3.142 ( 0.000 0.000 -9.945) 9.945 3.158 ( 0.000 0.000 -3.742) 3.742 3.177 ( 0.000 0.000 -3.272) 3.272 3.307 ( 0.000 0.000 6.111) 6.111 3.369 ( 0.000 0.000 4.094) 4.094 3.384 ( 0.000 0.000 0.059) 0.059 3.439 ( 0.000 0.000 -11.661) 11.661 3.681 ( 0.000 0.000 3.822) 3.822 3.694 ( 0.000 0.000 -4.062) 4.062 3.764 ( 0.000 0.000 -12.076) 12.076 3.785 ( 0.000 0.000 -3.851) 3.851 3.837 ( 0.000 0.000 7.166) 7.166 3.852 ( 0.000 0.000 0.055) 0.055 3.870 ( 0.000 0.000 -3.521) 3.521 3.870 ( 0.000 0.000 3.363) 3.363 3.991 ( 0.000 0.000 0.716) 0.716 4.074 ( 0.000 0.000 3.417) 3.417 4.077 ( 0.000 0.000 -4.272) 4.272 4.102 ( 0.000 0.000 -8.138) 8.138 4.187 ( 0.000 0.000 -6.395) 6.395 4.277 ( 0.000 0.000 -7.587) 7.587 4.439 ( 0.000 0.000 1.650) 1.650 4.475 ( 0.000 0.000 5.441) 5.441 4.493 ( 0.000 0.000 -0.131) 0.131 4.529 ( 0.000 0.000 -0.094) 0.094 4.603 ( 0.000 0.000 4.447) 4.447 4.632 ( 0.000 0.000 3.608) 3.608 4.694 ( 0.000 0.000 -3.133) 3.133 4.758 ( 0.000 0.000 -7.529) 7.529 4.815 ( 0.000 0.000 -2.684) 2.684 4.827 ( 0.000 0.000 -3.584) 3.584 4.912 ( 0.000 0.000 6.197) 6.197 4.921 ( 0.000 0.000 3.895) 3.895 5.020 ( 0.000 0.000 0.978) 0.978 5.096 ( 0.000 0.000 -4.742) 4.742 5.136 ( 0.000 0.000 5.266) 5.266 5.179 ( 0.000 0.000 3.263) 3.263 5.221 ( 0.000 0.000 0.196) 0.196 5.291 ( 0.000 0.000 -5.561) 5.561 5.385 ( 0.000 0.000 -1.746) 1.746 5.424 ( 0.000 0.000 -4.564) 4.564 5.481 ( 0.000 0.000 7.009) 7.009 5.503 ( 0.000 0.000 8.008) 8.008 5.616 ( 0.000 0.000 -1.386) 1.386 5.626 ( 0.000 0.000 -3.476) 3.476 5.649 ( 0.000 0.000 -0.814) 0.814 5.677 ( 0.000 0.000 -6.251) 6.251 5.791 ( 0.000 0.000 0.446) 0.446 5.827 ( 0.000 0.000 -3.135) 3.135 5.950 ( 0.000 0.000 2.440) 2.440 5.954 ( 0.000 0.000 -0.472) 0.472 5.998 ( 0.000 0.000 3.451) 3.451 6.053 ( 0.000 0.000 3.400) 3.400 6.063 ( 0.000 0.000 -3.241) 3.241 6.084 ( 0.000 0.000 1.386) 1.386 6.188 ( 0.000 0.000 -1.694) 1.694 6.188 ( 0.000 0.000 -2.045) 2.045 6.279 ( 0.000 0.000 -1.269) 1.269 6.288 ( 0.000 0.000 -0.068) 0.068 6.347 ( 0.000 0.000 -0.928) 0.928 6.368 ( 0.000 0.000 -4.324) 4.324 6.442 ( 0.000 0.000 4.573) 4.573 6.470 ( 0.000 0.000 5.584) 5.584 6.621 ( 0.000 0.000 2.280) 2.280 6.637 ( 0.000 0.000 -1.629) 1.629 6.676 ( 0.000 0.000 -3.281) 3.281 6.686 ( 0.000 0.000 -3.464) 3.464 6.755 ( 0.000 0.000 8.064) 8.064 6.907 ( 0.000 0.000 -4.729) 4.729 7.230 ( 0.000 0.000 -0.408) 0.408 7.280 ( 0.000 0.000 -4.073) 4.073 7.514 ( 0.000 0.000 0.285) 0.285 7.532 ( 0.000 0.000 -1.344) 1.344 8.688 ( 0.000 0.000 3.513) 3.513 8.763 ( 0.000 0.000 5.621) 5.621 8.765 ( 0.000 0.000 -3.919) 3.919 8.834 ( 0.000 0.000 -0.826) 0.826 9.031 ( 0.000 0.000 4.346) 4.346 9.094 ( 0.000 0.000 -1.114) 1.114 9.156 ( 0.000 0.000 5.845) 5.845 9.244 ( 0.000 0.000 -2.197) 2.197 9.529 ( 0.000 0.000 2.472) 2.472 9.590 ( 0.000 0.000 -3.759) 3.759 9.626 ( 0.000 0.000 -1.200) 1.200 9.650 ( 0.000 0.000 -3.386) 3.386 9.830 ( 0.000 0.000 3.303) 3.303 9.909 ( 0.000 0.000 -4.380) 4.380 10.156 ( 0.000 0.000 2.188) 2.188 10.196 ( 0.000 0.000 -1.206) 1.206 10.264 ( 0.000 0.000 3.035) 3.035 10.298 ( 0.000 0.000 1.230) 1.230 10.353 ( 0.000 0.000 0.807) 0.807 10.467 ( 0.000 0.000 -8.451) 8.451 10.583 ( 0.000 0.000 8.979) 8.979 10.629 ( 0.000 0.000 3.475) 3.475 10.693 ( 0.000 0.000 -2.347) 2.347 10.785 ( 0.000 0.000 -9.945) 9.945 10.958 ( 0.000 0.000 3.171) 3.171 11.015 ( 0.000 0.000 -2.269) 2.269 11.209 ( 0.000 0.000 6.608) 6.608 11.344 ( 0.000 0.000 -6.248) 6.248 11.575 ( 0.000 0.000 1.387) 1.387 11.595 ( 0.000 0.000 -0.501) 0.501 11.645 ( 0.000 0.000 0.737) 0.737 11.652 ( 0.000 0.000 0.234) 0.234 11.884 ( 0.000 0.000 4.609) 4.609 11.976 ( 0.000 0.000 -4.345) 4.345 12.128 ( 0.000 0.000 3.555) 3.555 12.131 ( 0.000 0.000 2.756) 2.756 12.344 ( 0.000 0.000 0.375) 0.375 12.418 ( 0.000 0.000 -6.105) 6.105 12.428 ( 0.000 0.000 4.117) 4.117 12.506 ( 0.000 0.000 -3.417) 3.417 19.260 ( 0.000 0.000 4.915) 4.915 19.277 ( 0.000 0.000 2.710) 2.710 19.335 ( 0.000 0.000 -2.809) 2.809 19.347 ( 0.000 0.000 -3.535) 3.535 20.070 ( 0.000 0.000 0.525) 0.525 20.075 ( 0.000 0.000 -0.059) 0.059 20.155 ( 0.000 0.000 0.821) 0.821 20.174 ( 0.000 0.000 -1.008) 1.008 20.412 ( 0.000 0.000 3.734) 3.734 20.422 ( 0.000 0.000 6.567) 6.567 20.475 ( 0.000 0.000 -2.265) 2.265 20.540 ( 0.000 0.000 -0.487) 0.487 20.619 ( 0.000 0.000 5.141) 5.141 20.721 ( 0.000 0.000 0.426) 0.426 20.738 ( 0.000 0.000 -1.346) 1.346 20.810 ( 0.000 0.000 -9.052) 9.052 21.561 ( 0.000 0.000 4.924) 4.924 21.670 ( 0.000 0.000 -5.469) 5.469 21.692 ( 0.000 0.000 2.266) 2.266 21.742 ( 0.000 0.000 -2.540) 2.540 21.987 ( 0.000 0.000 2.557) 2.557 22.013 ( 0.000 0.000 0.101) 0.101 22.014 ( 0.000 0.000 -0.030) 0.030 22.039 ( 0.000 0.000 -2.491) 2.491 22.295 ( 0.000 0.000 2.168) 2.168 22.342 ( 0.000 0.000 -2.256) 2.256 22.490 ( 0.000 0.000 0.200) 0.200 22.493 ( 0.000 0.000 0.134) 0.134 22.542 ( 0.000 0.000 3.600) 3.600 22.624 ( 0.000 0.000 -4.045) 4.045 23.095 ( 0.000 0.000 -1.230) 1.230 23.102 ( 0.000 0.000 -1.924) 1.924 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 11.413 0.000 23.001) 25.677 1.253 ( 20.807 0.000 19.835) 28.746 1.619 ( 13.831 0.000 -13.758) 19.508 1.641 ( 6.769 0.000 -19.132) 20.294 1.768 ( -10.670 0.000 9.132) 14.044 1.845 ( -13.293 0.000 14.857) 19.936 1.964 ( -4.899 0.000 -6.009) 7.753 2.050 ( -4.048 0.000 -0.166) 4.051 2.109 ( 10.205 0.000 22.299) 24.523 2.182 ( 6.777 0.000 8.354) 10.757 2.315 ( 7.024 0.000 -0.349) 7.032 2.355 ( 3.887 0.000 4.552) 5.986 2.373 ( -0.132 0.000 -4.497) 4.499 2.472 ( 5.083 0.000 -0.495) 5.108 2.588 ( 9.189 0.000 2.618) 9.555 2.660 ( 8.538 0.000 1.719) 8.709 2.679 ( -7.153 0.000 4.795) 8.612 2.795 ( -6.962 0.000 -2.576) 7.423 2.831 ( 3.656 0.000 1.392) 3.912 2.852 ( -1.296 0.000 8.025) 8.129 2.901 ( 4.883 0.000 -1.347) 5.065 2.976 ( -8.028 0.000 3.766) 8.867 3.009 ( 1.211 0.000 3.381) 3.592 3.077 ( -8.026 0.000 -0.483) 8.041 3.100 ( -9.021 0.000 -1.940) 9.228 3.174 ( 3.445 0.000 -6.613) 7.456 3.246 ( -10.381 0.000 3.564) 10.976 3.324 ( 3.535 0.000 6.327) 7.248 3.350 ( -3.672 0.000 -5.453) 6.574 3.527 ( 8.651 0.000 -14.739) 17.090 3.615 ( -9.436 0.000 7.695) 12.175 3.685 ( -1.759 0.000 0.886) 1.970 3.710 ( 1.788 0.000 -3.961) 4.346 3.747 ( -1.269 0.000 -7.592) 7.697 3.813 ( -2.443 0.000 -3.449) 4.227 3.844 ( 0.825 0.000 0.130) 0.835 3.896 ( -3.422 0.000 -5.141) 6.176 3.907 ( 3.807 0.000 -5.699) 6.854 4.006 ( -4.684 0.000 -1.634) 4.961 4.014 ( 2.628 0.000 0.358) 2.652 4.091 ( -2.465 0.000 -4.274) 4.933 4.103 ( 0.299 0.000 -7.024) 7.031 4.179 ( -0.010 0.000 1.823) 1.823 4.247 ( -5.075 0.000 -3.058) 5.925 4.381 ( -6.220 0.000 -0.050) 6.220 4.436 ( -3.630 0.000 5.657) 6.721 4.480 ( -6.112 0.000 -4.978) 7.883 4.520 ( -2.345 0.000 -2.230) 3.236 4.586 ( 1.701 0.000 2.806) 3.281 4.610 ( -0.955 0.000 4.997) 5.088 4.638 ( 2.977 0.000 -0.644) 3.045 4.751 ( -0.903 0.000 -7.211) 7.267 4.798 ( 0.243 0.000 1.717) 1.734 4.871 ( -3.092 0.000 5.784) 6.558 4.882 ( 1.083 0.000 -3.232) 3.408 4.945 ( -0.160 0.000 1.131) 1.142 5.000 ( 0.761 0.000 5.084) 5.141 5.118 ( -0.843 0.000 3.740) 3.834 5.125 ( 2.329 0.000 -3.646) 4.327 5.202 ( -1.140 0.000 3.862) 4.027 5.241 ( 1.476 0.000 -2.668) 3.049 5.254 ( -4.844 0.000 -2.571) 5.484 5.275 ( -1.139 0.000 -3.987) 4.147 5.355 ( -4.432 0.000 -2.914) 5.304 5.563 ( 4.529 0.000 6.026) 7.538 5.572 ( 2.822 0.000 3.455) 4.461 5.643 ( 2.786 0.000 0.544) 2.839 5.674 ( 3.697 0.000 -2.807) 4.642 5.737 ( 7.510 0.000 -0.222) 7.514 5.785 ( 6.581 0.000 -3.766) 7.583 5.796 ( -0.286 0.000 1.409) 1.437 5.829 ( 1.269 0.000 -1.446) 1.924 5.935 ( 1.217 0.000 2.590) 2.861 5.976 ( -1.064 0.000 0.885) 1.383 5.982 ( 2.644 0.000 -1.021) 2.835 6.026 ( -3.474 0.000 -3.521) 4.946 6.051 ( 0.827 0.000 1.866) 2.041 6.090 ( -0.584 0.000 0.051) 0.586 6.150 ( -2.821 0.000 0.329) 2.840 6.192 ( -1.387 0.000 -3.356) 3.631 6.255 ( 1.015 0.000 -3.109) 3.271 6.281 ( -1.999 0.000 -5.265) 5.632 6.372 ( -5.262 0.000 4.790) 7.116 6.421 ( 7.541 0.000 2.708) 8.013 6.447 ( -5.292 0.000 -1.222) 5.431 6.471 ( 8.445 0.000 -1.550) 8.587 6.602 ( -2.359 0.000 4.599) 5.168 6.649 ( 3.637 0.000 3.302) 4.913 6.672 ( -2.306 0.000 -0.276) 2.323 6.715 ( 2.701 0.000 -2.860) 3.934 6.747 ( -0.481 0.000 3.197) 3.233 6.864 ( -3.828 0.000 -5.970) 7.092 7.272 ( 5.327 0.000 3.143) 6.185 7.362 ( 6.205 0.000 -5.145) 8.061 7.474 ( -4.111 0.000 1.544) 4.391 7.516 ( -2.155 0.000 -2.351) 3.189 8.714 ( 2.579 0.000 3.870) 4.651 8.760 ( -0.190 0.000 5.688) 5.691 8.794 ( 2.698 0.000 -3.615) 4.511 8.844 ( 0.653 0.000 -1.843) 1.955 9.025 ( -0.246 0.000 5.130) 5.136 9.110 ( -4.132 0.000 5.217) 6.655 9.119 ( 2.220 0.000 -3.337) 4.008 9.204 ( -3.483 0.000 -3.758) 5.124 9.557 ( 1.991 0.000 2.896) 3.514 9.584 ( -2.051 0.000 4.035) 4.527 9.606 ( 1.941 0.000 -2.037) 2.813 9.687 ( 0.961 0.000 -5.065) 5.155 9.889 ( 5.997 0.000 2.328) 6.433 9.954 ( 4.763 0.000 -3.706) 6.035 10.099 ( -4.751 0.000 2.024) 5.165 10.161 ( -4.503 0.000 -3.442) 5.667 10.263 ( 1.980 0.000 2.445) 3.146 10.312 ( 1.012 0.000 -1.588) 1.883 10.411 ( 6.181 0.000 2.939) 6.844 10.469 ( -9.682 0.000 8.254) 12.723 10.515 ( 4.567 0.000 -7.077) 8.422 10.593 ( -6.086 0.000 0.941) 6.159 10.652 ( -5.576 0.000 -2.476) 6.101 10.686 ( -7.024 0.000 -7.826) 10.516 11.008 ( 5.608 0.000 4.458) 7.164 11.086 ( 6.914 0.000 -2.689) 7.418 11.204 ( -1.822 0.000 6.459) 6.711 11.332 ( -3.216 0.000 -5.291) 6.191 11.569 ( 0.861 0.000 1.806) 2.001 11.605 ( 0.881 0.000 -1.614) 1.839 11.633 ( -1.212 0.000 0.816) 1.461 11.646 ( -0.767 0.000 -0.245) 0.805 11.919 ( 3.877 0.000 4.661) 6.063 12.004 ( 2.757 0.000 -3.590) 4.526 12.083 ( -3.614 0.000 3.503) 5.033 12.121 ( -2.594 0.000 0.489) 2.640 12.331 ( 0.020 0.000 4.342) 4.342 12.398 ( -2.651 0.000 6.103) 6.654 12.460 ( 3.124 0.000 -7.531) 8.153 12.513 ( 0.264 0.000 -5.840) 5.846 19.260 ( 0.063 0.000 4.740) 4.740 19.271 ( -0.523 0.000 3.299) 3.340 19.336 ( 0.147 0.000 -2.978) 2.981 19.345 ( -0.244 0.000 -3.475) 3.484 20.069 ( 0.294 0.000 1.307) 1.340 20.087 ( 1.018 0.000 -0.548) 1.156 20.132 ( -2.668 0.000 0.922) 2.822 20.143 ( -2.258 0.000 -0.234) 2.270 20.410 ( 0.188 0.000 5.119) 5.122 20.421 ( -0.155 0.000 6.551) 6.553 20.508 ( 2.608 0.000 -3.453) 4.327 20.544 ( 0.343 0.000 -2.017) 2.046 20.614 ( -0.436 0.000 7.053) 7.067 20.651 ( -3.404 0.000 7.178) 7.945 20.807 ( 3.058 0.000 -7.774) 8.354 20.820 ( 0.953 0.000 -9.572) 9.620 21.573 ( 1.444 0.000 5.343) 5.535 21.668 ( -2.657 0.000 4.073) 4.863 21.685 ( 1.703 0.000 -5.444) 5.704 21.742 ( -0.263 0.000 -3.295) 3.306 21.977 ( -1.087 0.000 2.524) 2.748 21.977 ( -2.562 0.000 1.446) 2.942 21.999 ( -0.956 0.000 -0.778) 1.233 22.027 ( -1.304 0.000 -2.360) 2.696 22.297 ( 0.311 0.000 2.492) 2.511 22.350 ( 0.981 0.000 -2.522) 2.706 22.358 ( -4.870 0.000 4.401) 6.564 22.431 ( -3.955 0.000 -2.681) 4.778 22.701 ( 9.948 0.000 3.437) 10.525 22.820 ( 14.129 0.000 -8.764) 16.627 23.015 ( -6.591 0.000 2.491) 7.046 23.105 ( -2.109 0.000 -6.309) 6.653 ======================= Grid point 92 (33/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -14.937 0.000 17.512) 23.017 1.452 ( 14.937 0.000 17.512) 23.017 1.595 ( -14.116 0.000 19.058) 23.717 1.595 ( 14.116 0.000 19.058) 23.717 1.801 ( -9.762 0.000 -14.763) 17.699 1.801 ( 9.762 0.000 -14.763) 17.699 1.923 ( -8.901 0.000 -10.329) 13.635 1.923 ( 8.901 0.000 -10.329) 13.635 2.277 ( -6.405 0.000 5.097) 8.185 2.277 ( 6.405 0.000 5.097) 8.185 2.380 ( -8.040 0.000 -0.962) 8.097 2.380 ( 8.040 0.000 -0.962) 8.097 2.518 ( -12.597 0.000 7.428) 14.624 2.518 ( 12.597 0.000 7.428) 14.624 2.615 ( -10.289 0.000 -1.660) 10.422 2.615 ( 10.289 0.000 -1.660) 10.422 2.712 ( -7.287 0.000 13.987) 15.772 2.712 ( 7.287 0.000 13.987) 15.772 2.817 ( -5.573 0.000 5.897) 8.114 2.817 ( 5.573 0.000 5.897) 8.114 2.924 ( -7.275 0.000 0.781) 7.317 2.924 ( 7.275 0.000 0.781) 7.317 2.983 ( -3.676 0.000 -1.925) 4.150 2.983 ( 3.676 0.000 -1.925) 4.150 3.081 ( -7.110 0.000 2.665) 7.593 3.081 ( 7.110 0.000 2.665) 7.593 3.272 ( -5.647 0.000 -11.093) 12.448 3.272 ( 5.647 0.000 -11.093) 12.448 3.440 ( -5.654 0.000 10.246) 11.702 3.440 ( 5.654 0.000 10.246) 11.702 3.662 ( -3.151 0.000 -8.781) 9.329 3.662 ( 3.151 0.000 -8.781) 9.329 3.745 ( -4.369 0.000 -4.922) 6.581 3.745 ( 4.369 0.000 -4.922) 6.581 3.787 ( -4.634 0.000 -7.099) 8.478 3.787 ( 4.634 0.000 -7.099) 8.478 3.913 ( -6.279 0.000 1.722) 6.511 3.913 ( 6.279 0.000 1.722) 6.511 4.006 ( -5.873 0.000 -6.058) 8.437 4.006 ( 5.873 0.000 -6.058) 8.437 4.094 ( -5.866 0.000 -1.315) 6.011 4.094 ( 5.866 0.000 -1.315) 6.011 4.129 ( -3.166 0.000 -4.486) 5.491 4.129 ( 3.166 0.000 -4.486) 5.491 4.363 ( -2.828 0.000 4.883) 5.643 4.363 ( 2.828 0.000 4.883) 5.643 4.464 ( -2.225 0.000 -3.740) 4.351 4.464 ( 2.225 0.000 -3.740) 4.351 4.602 ( -0.030 0.000 4.265) 4.265 4.602 ( 0.030 0.000 4.265) 4.265 4.724 ( -0.541 0.000 -6.281) 6.304 4.724 ( 0.541 0.000 -6.281) 6.304 4.820 ( -2.170 0.000 4.927) 5.384 4.820 ( 2.170 0.000 4.927) 5.384 4.900 ( -2.291 0.000 -0.711) 2.399 4.900 ( 2.291 0.000 -0.711) 2.399 5.071 ( -4.036 0.000 5.674) 6.963 5.071 ( 4.036 0.000 5.674) 6.963 5.154 ( -0.072 0.000 2.430) 2.431 5.154 ( 0.072 0.000 2.430) 2.431 5.251 ( -0.021 0.000 -5.200) 5.200 5.251 ( 0.021 0.000 -5.200) 5.200 5.286 ( -2.529 0.000 -4.754) 5.385 5.286 ( 2.529 0.000 -4.754) 5.385 5.602 ( -0.007 0.000 5.019) 5.019 5.602 ( 0.007 0.000 5.019) 5.019 5.691 ( -0.811 0.000 -0.998) 1.286 5.691 ( 0.811 0.000 -0.998) 1.286 5.790 ( -0.008 0.000 3.599) 3.599 5.790 ( 0.008 0.000 3.599) 3.599 5.852 ( -0.185 0.000 -1.806) 1.815 5.852 ( 0.185 0.000 -1.806) 1.815 5.966 ( -0.656 0.000 -0.111) 0.666 5.966 ( 0.656 0.000 -0.111) 0.666 6.004 ( -0.925 0.000 -2.317) 2.495 6.004 ( 0.925 0.000 -2.317) 2.495 6.086 ( -3.655 0.000 0.930) 3.771 6.086 ( 3.655 0.000 0.930) 3.771 6.136 ( -3.395 0.000 -3.802) 5.097 6.136 ( 3.395 0.000 -3.802) 5.097 6.283 ( -3.125 0.000 0.296) 3.139 6.283 ( 3.125 0.000 0.296) 3.139 6.328 ( -6.244 0.000 -3.373) 7.097 6.328 ( 6.244 0.000 -3.373) 7.097 6.534 ( -4.861 0.000 4.288) 6.482 6.534 ( 4.861 0.000 4.288) 6.482 6.606 ( -5.818 0.000 -1.281) 5.957 6.606 ( 5.818 0.000 -1.281) 5.957 6.721 ( -0.832 0.000 2.585) 2.716 6.721 ( 0.832 0.000 2.585) 2.716 6.783 ( -3.436 0.000 -3.008) 4.567 6.783 ( 3.436 0.000 -3.008) 4.567 7.381 ( -5.681 0.000 3.295) 6.567 7.381 ( 5.681 0.000 3.295) 6.567 7.457 ( -3.613 0.000 -3.830) 5.266 7.457 ( 3.613 0.000 -3.830) 5.266 8.752 ( -0.496 0.000 4.977) 5.001 8.752 ( 0.496 0.000 4.977) 5.001 8.836 ( -0.657 0.000 -2.558) 2.641 8.836 ( 0.657 0.000 -2.558) 2.641 9.044 ( -0.791 0.000 5.096) 5.157 9.044 ( 0.791 0.000 5.096) 5.157 9.155 ( -0.559 0.000 -5.915) 5.941 9.155 ( 0.559 0.000 -5.915) 5.941 9.568 ( -0.001 0.000 6.327) 6.327 9.568 ( 0.001 0.000 6.327) 6.327 9.662 ( -2.729 0.000 -2.921) 3.998 9.662 ( 2.729 0.000 -2.921) 3.998 10.004 ( -5.393 0.000 1.465) 5.588 10.004 ( 5.393 0.000 1.465) 5.588 10.057 ( -5.855 0.000 -3.003) 6.580 10.057 ( 5.855 0.000 -3.003) 6.580 10.328 ( -2.632 0.000 3.270) 4.197 10.328 ( 2.632 0.000 3.270) 4.197 10.414 ( -9.922 0.000 -4.532) 10.908 10.414 ( 9.922 0.000 -4.532) 10.908 10.530 ( -3.136 0.000 2.005) 3.723 10.530 ( 3.136 0.000 2.005) 3.723 10.602 ( -1.740 0.000 -5.190) 5.474 10.602 ( 1.740 0.000 -5.190) 5.474 11.126 ( -2.992 0.000 5.622) 6.368 11.126 ( 2.992 0.000 5.622) 6.368 11.224 ( -4.796 0.000 -3.198) 5.764 11.224 ( 4.796 0.000 -3.198) 5.764 11.603 ( -0.665 0.000 0.953) 1.162 11.603 ( 0.665 0.000 0.953) 1.162 11.626 ( -0.477 0.000 -1.215) 1.306 11.626 ( 0.477 0.000 -1.215) 1.306 12.004 ( -4.537 0.000 3.725) 5.871 12.004 ( 4.537 0.000 3.725) 5.871 12.060 ( -2.650 0.000 -1.531) 3.061 12.060 ( 2.650 0.000 -1.531) 3.061 12.353 ( -1.115 0.000 6.993) 7.081 12.353 ( 1.115 0.000 6.993) 7.081 12.503 ( -0.506 0.000 -7.933) 7.950 12.503 ( 0.506 0.000 -7.933) 7.950 19.263 ( -0.017 0.000 4.197) 4.197 19.263 ( 0.017 0.000 4.197) 4.197 19.340 ( -0.017 0.000 -3.278) 3.278 19.340 ( 0.017 0.000 -3.278) 3.278 20.087 ( -1.008 0.000 1.875) 2.129 20.087 ( 1.008 0.000 1.875) 2.129 20.110 ( -1.602 0.000 -0.665) 1.735 20.110 ( 1.602 0.000 -0.665) 1.735 20.416 ( -0.030 0.000 6.236) 6.237 20.416 ( 0.030 0.000 6.236) 6.237 20.542 ( -0.297 0.000 -5.089) 5.097 20.542 ( 0.297 0.000 -5.089) 5.097 20.614 ( -0.267 0.000 10.532) 10.536 20.614 ( 0.267 0.000 10.532) 10.536 20.832 ( -0.000 0.000 -10.057) 10.057 20.832 ( 0.000 0.000 -10.057) 10.057 21.613 ( -2.403 0.000 5.786) 6.265 21.613 ( 2.403 0.000 5.786) 6.265 21.721 ( -2.007 0.000 -4.884) 5.280 21.721 ( 2.007 0.000 -4.884) 5.280 21.959 ( -0.204 0.000 2.317) 2.326 21.959 ( 0.204 0.000 2.317) 2.326 22.002 ( -1.040 0.000 -1.867) 2.137 22.002 ( 1.040 0.000 -1.867) 2.137 22.310 ( -0.829 0.000 3.397) 3.497 22.310 ( 0.829 0.000 3.397) 3.497 22.378 ( -1.945 0.000 -3.002) 3.577 22.378 ( 1.945 0.000 -3.002) 3.577 22.874 ( -9.159 0.000 4.536) 10.220 22.874 ( 9.159 0.000 4.536) 10.220 23.018 ( -7.879 0.000 -9.944) 12.687 23.018 ( 7.879 0.000 -9.944) 12.687 ======================= Grid point 95 (34/45) ======================= q-point: ( 0.00 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.000 10.424 19.240) 21.883 1.281 ( 0.000 15.311 19.443) 24.748 1.508 ( 0.000 6.269 -15.781) 16.981 1.686 ( 0.000 8.499 -16.666) 18.708 1.958 ( 0.000 1.753 5.825) 6.084 1.970 ( 0.000 2.232 3.846) 4.447 2.072 ( 0.000 3.249 8.381) 8.989 2.093 ( 0.000 6.990 13.479) 15.184 2.155 ( 0.000 10.149 19.176) 21.696 2.215 ( 0.000 7.207 7.697) 10.545 2.220 ( 0.000 3.832 5.284) 6.528 2.359 ( 0.000 2.243 -3.261) 3.958 2.426 ( 0.000 3.155 -4.227) 5.274 2.430 ( 0.000 1.360 -5.603) 5.766 2.547 ( 0.000 5.966 6.929) 9.143 2.611 ( 0.000 3.979 4.736) 6.186 2.733 ( 0.000 -2.726 2.784) 3.896 2.759 ( 0.000 -6.738 1.491) 6.901 2.792 ( 0.000 1.903 1.062) 2.179 2.855 ( 0.000 -2.429 -1.742) 2.989 2.897 ( 0.000 3.607 0.250) 3.615 2.933 ( 0.000 -4.668 -2.677) 5.381 3.045 ( 0.000 0.410 -1.605) 1.656 3.104 ( 0.000 -3.901 -5.664) 6.878 3.190 ( 0.000 1.567 -3.801) 4.112 3.198 ( 0.000 0.924 -2.922) 3.065 3.287 ( 0.000 0.326 3.086) 3.104 3.340 ( 0.000 3.696 -3.501) 5.091 3.467 ( 0.000 4.620 -0.062) 4.620 3.502 ( 0.000 0.159 -5.454) 5.456 3.614 ( 0.000 -3.462 0.729) 3.538 3.662 ( 0.000 -8.233 -3.414) 8.913 3.720 ( 0.000 -0.057 -2.946) 2.947 3.750 ( 0.000 -3.219 -7.159) 7.850 3.812 ( 0.000 -3.803 -0.607) 3.851 3.813 ( 0.000 -2.209 -2.307) 3.194 3.890 ( 0.000 0.857 0.018) 0.857 3.890 ( 0.000 1.018 1.850) 2.111 3.959 ( 0.000 -0.145 4.406) 4.409 4.048 ( 0.000 0.338 0.194) 0.390 4.104 ( 0.000 -2.742 -5.614) 6.248 4.129 ( 0.000 3.108 4.486) 5.457 4.212 ( 0.000 2.278 -5.669) 6.109 4.304 ( 0.000 1.494 -3.357) 3.675 4.333 ( 0.000 -7.758 1.875) 7.981 4.379 ( 0.000 -1.974 -5.231) 5.591 4.458 ( 0.000 -1.715 2.666) 3.170 4.538 ( 0.000 -1.131 -3.623) 3.795 4.610 ( 0.000 -2.035 3.672) 4.199 4.638 ( 0.000 0.802 0.896) 1.203 4.756 ( 0.000 2.109 -0.901) 2.293 4.765 ( 0.000 -1.001 -2.257) 2.470 4.836 ( 0.000 2.729 -0.340) 2.750 4.885 ( 0.000 5.366 -3.438) 6.373 4.921 ( 0.000 -0.302 5.197) 5.205 4.991 ( 0.000 3.486 -0.115) 3.487 5.067 ( 0.000 3.704 -0.250) 3.712 5.073 ( 0.000 -0.691 -0.907) 1.140 5.117 ( 0.000 -0.455 2.123) 2.171 5.153 ( 0.000 -0.394 0.732) 0.831 5.178 ( 0.000 -0.738 -0.743) 1.048 5.236 ( 0.000 -0.664 -3.013) 3.085 5.411 ( 0.000 0.809 0.250) 0.846 5.464 ( 0.000 1.993 -1.825) 2.702 5.529 ( 0.000 1.029 4.432) 4.550 5.582 ( 0.000 4.094 1.604) 4.397 5.605 ( 0.000 0.171 1.001) 1.015 5.606 ( 0.000 1.418 0.767) 1.612 5.699 ( 0.000 6.114 -3.334) 6.964 5.742 ( 0.000 5.549 -3.848) 6.753 5.832 ( 0.000 1.577 1.758) 2.362 5.864 ( 0.000 0.520 -1.672) 1.751 5.914 ( 0.000 -2.666 0.784) 2.778 5.959 ( 0.000 -1.471 -0.024) 1.471 5.992 ( 0.000 -0.214 2.141) 2.151 6.032 ( 0.000 0.256 -0.225) 0.341 6.083 ( 0.000 2.074 0.252) 2.090 6.086 ( 0.000 2.640 0.395) 2.669 6.209 ( 0.000 1.953 -1.262) 2.325 6.221 ( 0.000 1.652 -0.988) 1.925 6.278 ( 0.000 -0.754 1.368) 1.562 6.297 ( 0.000 -0.214 -1.474) 1.489 6.333 ( 0.000 -3.472 2.186) 4.103 6.340 ( 0.000 2.458 -0.608) 2.532 6.444 ( 0.000 -0.747 0.451) 0.873 6.455 ( 0.000 0.297 -0.377) 0.480 6.583 ( 0.000 -3.530 2.759) 4.480 6.656 ( 0.000 -2.667 -2.978) 3.998 6.702 ( 0.000 4.788 0.694) 4.838 6.735 ( 0.000 3.250 -2.681) 4.213 6.775 ( 0.000 2.365 3.565) 4.278 6.858 ( 0.000 -2.755 -3.520) 4.469 7.234 ( 0.000 0.923 0.415) 1.012 7.275 ( 0.000 -0.181 -3.250) 3.255 7.506 ( 0.000 -0.765 0.634) 0.993 7.528 ( 0.000 -0.511 -1.378) 1.469 8.653 ( 0.000 -2.619 4.889) 5.547 8.746 ( 0.000 -1.493 -4.159) 4.419 8.808 ( 0.000 3.153 3.056) 4.391 8.845 ( 0.000 0.663 -0.134) 0.676 9.059 ( 0.000 2.322 2.624) 3.504 9.085 ( 0.000 -0.299 0.978) 1.023 9.196 ( 0.000 3.918 3.567) 5.298 9.258 ( 0.000 1.731 -1.501) 2.291 9.510 ( 0.000 -1.872 2.394) 3.039 9.563 ( 0.000 -3.453 -2.825) 4.461 9.575 ( 0.000 -4.571 -1.480) 4.804 9.592 ( 0.000 -3.776 -3.295) 5.011 9.855 ( 0.000 1.446 1.330) 1.965 9.885 ( 0.000 -2.388 -1.443) 2.790 10.121 ( 0.000 -2.911 1.789) 3.417 10.161 ( 0.000 -3.089 -1.598) 3.477 10.251 ( 0.000 -1.534 1.964) 2.492 10.265 ( 0.000 -5.243 1.192) 5.376 10.336 ( 0.000 0.972 -0.046) 0.973 10.389 ( 0.000 -3.566 -4.226) 5.529 10.580 ( 0.000 -0.727 8.216) 8.248 10.708 ( 0.000 0.911 -0.824) 1.228 10.729 ( 0.000 2.523 0.105) 2.525 10.782 ( 0.000 2.231 -8.338) 8.631 10.908 ( 0.000 -3.268 3.665) 4.910 10.986 ( 0.000 -1.428 -3.927) 4.179 11.326 ( 0.000 8.899 4.994) 10.205 11.431 ( 0.000 7.462 -5.118) 9.049 11.578 ( 0.000 1.012 1.706) 1.983 11.605 ( 0.000 1.560 -0.905) 1.804 11.697 ( 0.000 3.436 1.857) 3.906 11.710 ( 0.000 5.142 0.226) 5.147 11.879 ( 0.000 -0.536 4.083) 4.118 11.961 ( 0.000 -1.256 -3.796) 3.998 12.133 ( 0.000 0.518 3.390) 3.430 12.138 ( 0.000 0.728 2.266) 2.381 12.315 ( 0.000 -2.109 0.156) 2.115 12.354 ( 0.000 -3.467 -1.441) 3.754 12.460 ( 0.000 0.566 -0.170) 0.591 12.511 ( 0.000 0.063 -3.494) 3.495 19.215 ( 0.000 -2.137 4.122) 4.643 19.297 ( 0.000 -2.072 -3.839) 4.363 19.322 ( 0.000 2.147 3.365) 3.991 19.381 ( 0.000 1.599 -2.286) 2.790 20.046 ( 0.000 -2.010 1.691) 2.627 20.068 ( 0.000 -0.875 -0.519) 1.017 20.203 ( 0.000 4.646 0.366) 4.660 20.213 ( 0.000 3.641 -0.649) 3.698 20.257 ( 0.000 -8.549 7.228) 11.194 20.381 ( 0.000 -6.587 -3.783) 7.597 20.477 ( 0.000 2.647 3.072) 4.055 20.493 ( 0.000 -2.333 1.437) 2.740 20.705 ( 0.000 6.471 4.721) 8.010 20.828 ( 0.000 4.488 -4.797) 6.569 20.837 ( 0.000 7.370 -1.238) 7.473 20.859 ( 0.000 7.131 -5.228) 8.843 21.510 ( 0.000 -4.731 4.926) 6.829 21.618 ( 0.000 -4.842 -5.447) 7.288 21.680 ( 0.000 -2.338 2.066) 3.120 21.720 ( 0.000 -3.299 -1.775) 3.746 21.968 ( 0.000 0.223 1.130) 1.152 21.968 ( 0.000 -0.502 1.120) 1.227 22.044 ( 0.000 2.155 1.399) 2.569 22.090 ( 0.000 2.526 -2.962) 3.893 22.315 ( 0.000 1.674 1.343) 2.146 22.339 ( 0.000 -0.005 -0.584) 0.584 22.497 ( 0.000 -0.290 -0.078) 0.300 22.500 ( 0.000 0.021 -0.819) 0.819 22.556 ( 0.000 1.934 3.790) 4.255 22.644 ( 0.000 2.039 -4.765) 5.183 23.069 ( 0.000 -3.253 -1.484) 3.575 23.071 ( 0.000 -2.467 -1.779) 3.041 ======================= Grid point 96 (35/45) ======================= q-point: ( 0.25 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 17.331 9.032 17.523) 26.248 1.376 ( 11.263 13.355 18.434) 25.397 1.662 ( 12.420 4.314 -12.337) 18.030 1.747 ( 7.705 8.154 -15.895) 19.456 1.825 ( -10.897 5.856 9.884) 15.834 1.921 ( -10.684 6.920 12.637) 17.937 1.968 ( -4.542 1.571 0.575) 4.840 2.132 ( -1.027 5.978 0.632) 6.099 2.199 ( 6.692 8.826 13.223) 17.249 2.230 ( 4.945 5.075 4.467) 8.376 2.313 ( 5.434 1.257 1.578) 5.796 2.363 ( 2.349 2.617 -0.869) 3.623 2.413 ( 2.432 2.762 2.018) 4.197 2.518 ( 4.752 3.104 -1.714) 5.929 2.592 ( 2.242 0.683 4.509) 5.082 2.639 ( 3.272 1.276 3.657) 5.070 2.740 ( -0.211 -1.184 0.658) 1.371 2.784 ( -1.073 -0.223 0.643) 1.271 2.811 ( 2.025 -2.064 5.696) 6.388 2.839 ( -0.029 1.179 -0.591) 1.319 2.886 ( 0.180 -0.538 0.492) 0.751 2.953 ( -0.267 -0.587 -0.753) 0.992 3.032 ( 0.279 0.526 1.409) 1.530 3.091 ( -4.161 -1.017 -2.271) 4.848 3.113 ( -7.488 0.871 1.192) 7.632 3.193 ( -1.088 2.097 -5.228) 5.737 3.213 ( -3.904 1.441 1.704) 4.497 3.318 ( -2.648 1.311 -2.544) 3.900 3.419 ( -4.251 3.818 2.697) 6.319 3.548 ( 1.929 -3.078 -2.243) 4.269 3.583 ( -0.075 0.423 -1.879) 1.927 3.663 ( 0.208 -2.332 -0.489) 2.392 3.703 ( -0.039 -1.539 -5.447) 5.660 3.734 ( -1.291 -2.155 -7.007) 7.444 3.787 ( -0.519 -3.141 -1.346) 3.456 3.814 ( -2.627 -1.214 1.973) 3.503 3.855 ( 2.069 -3.502 -5.249) 6.640 3.903 ( -0.744 0.348 -4.253) 4.331 3.981 ( 0.970 -1.797 0.275) 2.060 4.003 ( -4.626 0.043 1.672) 4.919 4.059 ( -1.528 -4.648 -4.202) 6.449 4.128 ( -3.709 2.480 -5.401) 7.005 4.199 ( -3.616 0.219 2.047) 4.161 4.254 ( -5.558 -0.247 -2.198) 5.982 4.320 ( -3.085 -3.128 0.070) 4.394 4.396 ( -2.022 -1.557 -2.363) 3.478 4.470 ( 6.765 -4.819 0.134) 8.307 4.508 ( -2.411 -2.061 -1.434) 3.481 4.557 ( -5.594 2.090 -0.760) 6.020 4.583 ( -1.254 3.372 -2.141) 4.186 4.712 ( -0.328 2.581 4.204) 4.943 4.760 ( -0.894 -0.123 0.711) 1.149 4.857 ( -0.922 1.208 2.326) 2.779 4.883 ( 0.400 3.150 -1.043) 3.342 4.935 ( -0.842 1.862 -1.011) 2.280 4.967 ( -4.744 1.033 -0.646) 4.898 5.018 ( 1.480 3.352 2.525) 4.450 5.075 ( -0.719 -0.954 -0.061) 1.196 5.113 ( 1.190 0.250 -0.468) 1.303 5.178 ( 0.687 -1.714 -4.833) 5.174 5.229 ( 0.879 0.433 0.182) 0.997 5.270 ( 3.928 1.764 -2.984) 5.239 5.318 ( -3.203 4.289 5.986) 8.030 5.444 ( -4.032 4.368 -4.327) 7.353 5.522 ( 0.559 -0.108 6.208) 6.234 5.603 ( 2.468 1.110 4.006) 4.834 5.646 ( 2.693 -0.513 -1.080) 2.946 5.683 ( 4.374 0.060 0.088) 4.376 5.735 ( 3.022 1.545 -1.742) 3.815 5.768 ( 2.035 1.067 -3.937) 4.558 5.826 ( -1.074 -0.231 3.442) 3.613 5.884 ( -0.496 2.066 -2.058) 2.958 5.927 ( 2.859 -1.288 2.771) 4.185 5.971 ( 2.977 2.264 -0.190) 3.745 5.998 ( 1.278 -0.192 0.721) 1.480 6.047 ( -0.109 2.321 -0.777) 2.450 6.068 ( 0.696 0.820 -0.359) 1.134 6.115 ( 1.327 3.973 -1.745) 4.537 6.171 ( -2.988 1.189 0.337) 3.234 6.200 ( -1.601 1.143 -2.184) 2.939 6.256 ( -0.269 -0.773 -0.820) 1.159 6.307 ( -0.263 2.921 -3.331) 4.438 6.373 ( -1.442 0.162 2.308) 2.726 6.408 ( 2.425 -0.391 -0.233) 2.468 6.421 ( 4.443 -3.328 2.270) 5.997 6.466 ( 1.196 -0.353 -1.805) 2.193 6.575 ( -0.822 -2.662 2.689) 3.872 6.621 ( -0.562 -1.075 -0.800) 1.453 6.716 ( -1.998 2.088 1.136) 3.106 6.757 ( 0.325 3.788 2.219) 4.402 6.767 ( 1.172 1.108 -1.478) 2.187 6.837 ( -1.104 -0.377 -4.395) 4.547 7.274 ( 4.734 0.443 2.510) 5.376 7.344 ( 5.550 -1.406 -4.055) 7.015 7.470 ( -3.721 -0.377 1.655) 4.090 7.512 ( -1.973 -0.397 -2.214) 2.992 8.682 ( 2.993 -2.317 5.142) 6.385 8.767 ( 1.151 -0.681 -0.980) 1.658 8.809 ( 0.367 1.712 0.311) 1.778 8.848 ( 0.342 0.061 -0.723) 0.802 9.026 ( -3.323 -0.240 3.446) 4.793 9.080 ( 0.093 -0.419 -0.749) 0.864 9.192 ( -1.857 4.809 1.238) 5.301 9.230 ( -0.857 3.358 -2.112) 4.058 9.535 ( 1.884 -2.279 2.761) 4.046 9.565 ( 0.618 -2.015 3.775) 4.324 9.588 ( 2.270 -1.274 -2.168) 3.388 9.659 ( 4.053 -3.695 -5.018) 7.433 9.860 ( 2.013 -2.520 2.753) 4.240 9.921 ( 3.045 -2.432 -2.967) 4.898 10.069 ( -5.352 -3.500 1.922) 6.678 10.124 ( -4.854 -3.523 -2.934) 6.677 10.225 ( 0.919 -2.400 1.527) 2.989 10.261 ( 1.595 -4.565 -1.698) 5.125 10.387 ( 2.256 -1.040 1.434) 2.869 10.421 ( 0.151 -2.903 -1.673) 3.354 10.523 ( -2.499 2.139 5.693) 6.575 10.647 ( -7.231 0.401 -2.473) 7.653 10.691 ( -5.134 3.039 -1.404) 6.129 10.739 ( -1.279 4.154 -5.384) 6.919 10.965 ( 5.488 -2.511 4.986) 7.828 11.053 ( 6.660 -1.275 -3.334) 7.556 11.306 ( -2.716 7.154 4.495) 8.875 11.395 ( -4.586 5.177 -3.430) 7.720 11.572 ( 0.177 1.364 1.525) 2.054 11.612 ( 0.648 1.444 -2.145) 2.666 11.687 ( -0.742 3.283 1.320) 3.616 11.696 ( -0.976 4.508 0.246) 4.619 11.922 ( 4.366 0.438 4.119) 6.019 11.993 ( 2.850 -0.775 -2.618) 3.946 12.094 ( -2.990 1.066 3.007) 4.373 12.129 ( -2.425 0.735 0.202) 2.542 12.302 ( 0.180 -2.131 3.969) 4.509 12.380 ( 0.750 -1.951 1.912) 2.833 12.444 ( -0.668 -0.775 -3.215) 3.374 12.518 ( 0.415 -0.275 -5.559) 5.581 19.214 ( -0.103 -2.098 4.130) 4.633 19.297 ( -0.031 -2.080 -3.900) 4.420 19.319 ( -0.254 2.221 3.618) 4.253 19.380 ( -0.058 1.617 -2.313) 2.823 20.047 ( 0.188 -2.028 2.607) 3.308 20.079 ( 1.198 -0.677 -0.586) 1.496 20.147 ( -3.673 -0.079 1.494) 3.966 20.165 ( -3.328 1.983 -0.704) 3.937 20.327 ( 4.265 -2.733 4.993) 7.113 20.404 ( 1.291 -3.103 1.307) 3.606 20.468 ( -0.190 -0.834 -0.441) 0.962 20.515 ( 1.488 -0.781 -0.800) 1.861 20.698 ( -0.617 6.121 5.595) 8.315 20.767 ( -3.476 8.334 4.771) 10.212 20.853 ( 0.801 3.714 -7.581) 8.480 20.898 ( 2.072 6.508 -7.395) 10.066 21.526 ( 1.688 -4.535 5.245) 7.136 21.623 ( -0.108 -4.358 -1.500) 4.610 21.660 ( -1.356 -3.111 -0.170) 3.398 21.711 ( -1.247 -3.789 -2.796) 4.871 21.957 ( -0.014 0.536 2.427) 2.486 21.985 ( 1.113 1.355 0.242) 1.770 22.027 ( -1.526 2.366 0.850) 2.941 22.072 ( -1.846 3.004 -2.844) 4.530 22.314 ( 0.054 1.489 2.002) 2.496 22.345 ( 0.561 0.465 0.021) 0.729 22.396 ( -4.036 2.613 1.396) 5.007 22.445 ( -3.781 1.297 -2.360) 4.643 22.691 ( 9.117 -0.906 3.300) 9.738 22.792 ( 11.297 -2.490 -6.459) 13.249 22.997 ( -5.861 -1.981 1.077) 6.280 23.068 ( -2.508 -3.675 -5.511) 7.083 ======================= Grid point 97 (36/45) ======================= q-point: (-0.50 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.000 9.032 14.792) 17.331 1.569 ( 0.000 10.054 15.359) 18.357 1.640 ( 0.000 5.393 15.712) 16.612 1.708 ( -0.000 10.008 16.842) 19.591 1.844 ( 0.000 3.567 -5.834) 6.838 1.852 ( -0.000 4.979 -8.994) 10.280 1.942 ( 0.000 5.556 -13.100) 14.230 2.052 ( 0.000 9.222 -10.768) 14.177 2.282 ( -0.000 0.628 5.323) 5.360 2.323 ( 0.000 4.395 3.522) 5.631 2.386 ( -0.000 0.449 -1.408) 1.478 2.416 ( -0.000 2.394 -3.079) 3.901 2.524 ( -0.000 -0.704 5.730) 5.774 2.544 ( 0.000 4.083 3.581) 5.430 2.607 ( -0.000 1.985 -1.313) 2.379 2.643 ( 0.000 0.657 -0.133) 0.671 2.705 ( 0.000 1.921 6.050) 6.348 2.746 ( -0.000 -0.851 17.027) 17.048 2.754 ( 0.000 -1.581 3.751) 4.071 2.857 ( 0.000 0.538 6.687) 6.708 2.928 ( -0.000 0.714 1.831) 1.966 2.931 ( 0.000 1.659 -0.975) 1.925 3.009 ( 0.000 0.570 -1.233) 1.358 3.026 ( 0.000 2.828 -1.305) 3.115 3.087 ( 0.000 2.710 0.619) 2.780 3.128 ( 0.000 3.848 3.361) 5.109 3.241 ( 0.000 -2.049 -8.317) 8.566 3.274 ( 0.000 0.797 -9.591) 9.624 3.372 ( 0.000 0.516 10.454) 10.467 3.552 ( 0.000 4.321 8.641) 9.661 3.627 ( 0.000 -4.284 -10.274) 11.131 3.648 ( -0.000 -1.738 -1.833) 2.526 3.699 ( 0.000 -3.679 -0.559) 3.721 3.732 ( 0.000 -0.536 -2.279) 2.341 3.762 ( 0.000 -2.115 -4.686) 5.141 3.835 ( 0.000 -2.252 -7.070) 7.420 3.889 ( -0.000 -0.840 -2.908) 3.027 3.906 ( 0.000 1.172 -2.410) 2.680 3.937 ( -0.000 -2.778 -6.400) 6.977 3.963 ( 0.000 -4.283 -7.022) 8.225 4.057 ( 0.000 -2.673 0.479) 2.716 4.075 ( -0.000 -1.902 0.641) 2.007 4.120 ( 0.000 -3.994 -4.237) 5.823 4.135 ( -0.000 1.329 -4.588) 4.776 4.344 ( -0.000 0.162 4.927) 4.930 4.383 ( 0.000 -0.652 3.455) 3.515 4.461 ( 0.000 0.358 -4.357) 4.372 4.481 ( 0.000 -1.271 -5.059) 5.217 4.575 ( 0.000 -1.480 -0.333) 1.517 4.597 ( 0.000 3.394 -1.561) 3.736 4.693 ( -0.000 3.052 5.256) 6.078 4.764 ( 0.000 -2.049 0.734) 2.176 4.835 ( -0.000 1.830 4.566) 4.919 4.900 ( 0.000 4.644 -3.532) 5.834 4.905 ( -0.000 0.966 0.552) 1.112 4.916 ( 0.000 1.984 -0.992) 2.218 5.054 ( 0.000 -1.711 1.594) 2.339 5.059 ( 0.000 0.605 2.526) 2.598 5.108 ( 0.000 0.942 -1.585) 1.844 5.197 ( 0.000 -3.071 -8.997) 9.507 5.230 ( 0.000 2.599 3.560) 4.408 5.291 ( 0.000 6.373 5.879) 8.670 5.328 ( 0.000 2.283 -3.869) 4.492 5.392 ( 0.000 5.827 -2.500) 6.341 5.535 ( 0.000 -2.088 5.535) 5.915 5.623 ( -0.000 -0.931 5.951) 6.024 5.667 ( 0.000 -0.142 -4.488) 4.490 5.724 ( 0.000 -0.398 2.186) 2.222 5.749 ( 0.000 -0.154 -1.092) 1.103 5.812 ( 0.000 -1.600 4.263) 4.554 5.828 ( 0.000 0.137 -6.138) 6.139 5.858 ( 0.000 0.985 0.683) 1.199 5.957 ( 0.000 -0.144 4.832) 4.834 5.984 ( 0.000 0.338 1.710) 1.743 6.033 ( -0.000 2.220 -1.393) 2.621 6.050 ( 0.000 0.008 -3.698) 3.698 6.091 ( 0.000 2.400 0.572) 2.468 6.120 ( 0.000 2.187 1.803) 2.835 6.154 ( 0.000 5.824 -5.307) 7.879 6.180 ( 0.000 1.348 -2.549) 2.884 6.275 ( 0.000 -0.343 0.259) 0.430 6.313 ( 0.000 1.453 1.116) 1.832 6.328 ( 0.000 1.809 -4.734) 5.068 6.346 ( -0.000 0.998 -0.870) 1.324 6.513 ( -0.000 -1.712 2.210) 2.795 6.532 ( 0.000 -1.545 3.616) 3.932 6.553 ( -0.000 -6.360 -1.096) 6.454 6.618 ( -0.000 -0.196 -3.191) 3.196 6.683 ( 0.000 2.386 2.308) 3.319 6.750 ( 0.000 0.747 -3.581) 3.658 6.778 ( 0.000 1.910 3.480) 3.970 6.834 ( 0.000 2.831 -1.844) 3.378 7.353 ( 0.000 -1.290 2.332) 2.665 7.403 ( 0.000 1.083 3.352) 3.523 7.414 ( -0.000 -2.731 -3.381) 4.347 7.476 ( 0.000 0.613 -3.362) 3.418 8.730 ( 0.000 -0.904 4.547) 4.636 8.759 ( 0.000 -0.794 5.705) 5.760 8.813 ( 0.000 -0.217 -3.013) 3.021 8.862 ( 0.000 -0.200 -3.631) 3.637 8.982 ( 0.000 -1.558 4.507) 4.769 9.093 ( 0.000 -2.719 -6.157) 6.731 9.151 ( 0.000 6.403 4.306) 7.716 9.234 ( 0.000 5.178 -4.346) 6.760 9.557 ( -0.000 -0.769 5.262) 5.318 9.562 ( 0.000 -1.695 6.659) 6.872 9.640 ( -0.000 -0.974 -2.956) 3.112 9.674 ( 0.000 -0.398 -4.032) 4.052 9.916 ( 0.000 -6.219 2.414) 6.671 9.978 ( 0.000 -4.679 1.913) 5.055 9.990 ( 0.000 -4.183 -3.770) 5.631 10.033 ( -0.000 -3.979 -3.307) 5.174 10.261 ( 0.000 -1.260 4.726) 4.892 10.324 ( 0.000 -4.948 1.256) 5.105 10.367 ( -0.000 -4.797 -3.094) 5.708 10.385 ( 0.000 -0.199 -7.153) 7.156 10.513 ( -0.000 3.786 3.101) 4.894 10.585 ( 0.000 3.512 -3.891) 5.241 10.618 ( -0.000 1.748 4.816) 5.123 10.729 ( 0.000 4.923 -6.164) 7.889 11.035 ( 0.000 -2.562 6.592) 7.073 11.154 ( 0.000 -1.471 -4.790) 5.010 11.247 ( 0.000 5.396 5.119) 7.438 11.328 ( 0.000 5.106 -2.113) 5.526 11.577 ( 0.000 0.830 1.233) 1.486 11.621 ( 0.000 1.204 -2.836) 3.082 11.679 ( 0.000 3.244 1.081) 3.419 11.687 ( 0.000 4.639 0.310) 4.650 11.989 ( 0.000 0.075 3.214) 3.215 12.037 ( 0.000 1.902 3.698) 4.159 12.040 ( -0.000 -0.313 -1.619) 1.649 12.088 ( 0.000 1.139 -0.914) 1.461 12.312 ( 0.000 -2.096 5.490) 5.876 12.374 ( 0.000 0.414 7.282) 7.294 12.446 ( 0.000 -3.161 -7.673) 8.299 12.521 ( 0.000 -0.419 -7.195) 7.207 19.213 ( 0.000 -2.059 4.138) 4.622 19.297 ( 0.000 -2.090 -3.961) 4.479 19.317 ( 0.000 2.286 3.842) 4.470 19.379 ( 0.000 1.634 -2.335) 2.850 20.051 ( 0.000 -2.293 4.135) 4.728 20.103 ( -0.000 0.264 1.202) 1.231 20.115 ( -0.000 -0.060 -2.267) 2.268 20.116 ( 0.000 0.340 -0.240) 0.416 20.373 ( 0.000 -0.520 4.310) 4.342 20.407 ( 0.000 -1.514 7.235) 7.391 20.471 ( 0.000 -2.701 -4.566) 5.305 20.530 ( 0.000 -0.604 -3.642) 3.692 20.692 ( 0.000 6.231 6.719) 9.163 20.732 ( 0.000 7.783 8.779) 11.732 20.862 ( 0.000 4.275 -8.851) 9.830 20.916 ( 0.000 5.550 -8.774) 10.381 21.554 ( 0.000 -4.802 6.002) 7.686 21.599 ( -0.000 -2.369 4.628) 5.200 21.673 ( 0.000 -5.052 -5.547) 7.503 21.680 ( -0.000 -3.887 -3.493) 5.226 21.966 ( 0.000 1.078 2.834) 3.032 21.989 ( 0.000 2.767 2.759) 3.907 22.021 ( -0.000 1.873 -2.620) 3.220 22.043 ( 0.000 3.795 -2.423) 4.503 22.318 ( 0.000 1.760 3.208) 3.659 22.341 ( 0.000 2.080 2.871) 3.545 22.383 ( -0.000 1.253 -2.966) 3.220 22.397 ( 0.000 1.228 -2.546) 2.826 22.835 ( 0.000 -3.091 4.194) 5.210 22.864 ( -0.000 -1.621 4.425) 4.712 22.966 ( -0.000 -4.229 -8.804) 9.767 22.995 ( 0.000 -2.974 -8.513) 9.017 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 14.884 12.661) 19.541 1.524 ( 0.000 8.505 10.237) 13.309 1.670 ( 0.000 10.050 -8.690) 13.285 1.787 ( 0.000 1.016 -5.324) 5.420 1.950 ( 0.000 -1.754 8.504) 8.683 1.965 ( 0.000 -3.602 2.491) 4.379 2.154 ( 0.000 4.544 6.466) 7.903 2.213 ( 0.000 2.349 0.313) 2.370 2.295 ( 0.000 3.356 8.555) 9.190 2.325 ( 0.000 2.366 5.485) 5.974 2.407 ( 0.000 8.940 6.847) 11.261 2.480 ( 0.000 3.089 -0.967) 3.237 2.512 ( 0.000 12.510 -0.374) 12.516 2.526 ( 0.000 9.546 -2.010) 9.755 2.620 ( 0.000 0.945 -1.851) 2.078 2.629 ( 0.000 0.201 1.081) 1.099 2.676 ( 0.000 -1.675 1.416) 2.193 2.685 ( 0.000 -2.337 -1.822) 2.963 2.819 ( 0.000 0.332 2.254) 2.278 2.845 ( 0.000 3.035 1.545) 3.406 2.893 ( 0.000 1.622 -1.737) 2.377 2.920 ( 0.000 -2.048 -0.858) 2.220 3.045 ( 0.000 -0.368 -2.800) 2.824 3.076 ( 0.000 3.045 -4.751) 5.643 3.195 ( 0.000 1.579 0.378) 1.623 3.216 ( 0.000 -0.396 0.086) 0.406 3.333 ( 0.000 1.224 1.726) 2.117 3.395 ( 0.000 -3.742 0.727) 3.812 3.467 ( 0.000 -1.344 -2.102) 2.495 3.499 ( 0.000 2.798 -4.629) 5.409 3.534 ( 0.000 -3.761 1.270) 3.970 3.558 ( 0.000 -1.295 -5.781) 5.924 3.696 ( 0.000 -3.557 0.958) 3.684 3.705 ( 0.000 -4.062 -0.165) 4.065 3.756 ( 0.000 -0.765 -4.852) 4.912 3.761 ( 0.000 -1.491 -5.541) 5.738 3.899 ( 0.000 2.497 -1.764) 3.057 3.900 ( 0.000 0.630 1.402) 1.537 3.980 ( 0.000 -3.830 -2.024) 4.332 4.001 ( 0.000 3.654 -1.171) 3.837 4.134 ( 0.000 -2.098 4.673) 5.122 4.149 ( 0.000 5.228 3.709) 6.410 4.270 ( 0.000 2.704 -0.806) 2.822 4.275 ( 0.000 -2.280 -3.641) 4.296 4.318 ( 0.000 5.611 0.146) 5.613 4.383 ( 0.000 -3.096 2.395) 3.914 4.454 ( 0.000 3.878 -5.836) 7.007 4.495 ( 0.000 -2.677 -4.051) 4.855 4.590 ( 0.000 0.536 3.166) 3.211 4.640 ( 0.000 -0.930 -1.510) 1.773 4.738 ( 0.000 -2.416 1.655) 2.928 4.759 ( 0.000 0.444 -1.542) 1.605 4.819 ( 0.000 -3.811 2.125) 4.363 4.904 ( 0.000 -0.953 -1.786) 2.024 4.969 ( 0.000 3.532 0.099) 3.533 4.982 ( 0.000 -2.814 -5.622) 6.287 5.069 ( 0.000 -0.792 -1.261) 1.488 5.086 ( 0.000 1.177 -1.859) 2.200 5.182 ( 0.000 7.077 4.217) 8.238 5.241 ( 0.000 6.931 -0.046) 6.931 5.269 ( 0.000 7.135 1.395) 7.270 5.294 ( 0.000 5.945 -1.391) 6.105 5.439 ( 0.000 1.760 2.153) 2.781 5.491 ( 0.000 0.610 -1.984) 2.076 5.534 ( 0.000 1.781 2.431) 3.014 5.566 ( 0.000 -0.407 0.060) 0.411 5.640 ( 0.000 -1.082 2.756) 2.960 5.646 ( 0.000 -1.019 2.562) 2.757 5.772 ( 0.000 -2.479 2.013) 3.193 5.806 ( 0.000 1.049 -1.801) 2.084 5.840 ( 0.000 1.152 0.743) 1.371 5.842 ( 0.000 1.007 -0.383) 1.077 5.897 ( 0.000 -0.065 3.607) 3.608 5.925 ( 0.000 -1.042 0.503) 1.157 6.026 ( 0.000 0.182 -0.085) 0.201 6.037 ( 0.000 2.911 -1.141) 3.127 6.121 ( 0.000 -2.642 0.044) 2.642 6.142 ( 0.000 2.224 -0.584) 2.299 6.225 ( 0.000 0.302 2.011) 2.033 6.235 ( 0.000 -1.759 4.465) 4.799 6.260 ( 0.000 1.879 -0.418) 1.925 6.308 ( 0.000 0.513 -4.463) 4.493 6.320 ( 0.000 4.257 0.453) 4.281 6.375 ( 0.000 -0.838 0.161) 0.854 6.443 ( 0.000 0.408 1.499) 1.554 6.474 ( 0.000 1.639 -3.833) 4.169 6.550 ( 0.000 -3.280 -3.097) 4.511 6.554 ( 0.000 1.821 -3.721) 4.142 6.796 ( 0.000 3.713 2.173) 4.302 6.807 ( 0.000 2.506 0.867) 2.652 6.814 ( 0.000 2.018 1.421) 2.468 6.856 ( 0.000 2.218 -2.620) 3.433 7.270 ( 0.000 2.583 -0.168) 2.588 7.283 ( 0.000 1.038 -1.606) 1.912 7.491 ( 0.000 -0.710 0.860) 1.115 7.513 ( 0.000 -1.009 -1.248) 1.605 8.600 ( 0.000 -2.616 5.743) 6.311 8.710 ( 0.000 -2.289 -4.586) 5.125 8.857 ( 0.000 0.540 0.035) 0.541 8.860 ( 0.000 2.018 0.112) 2.021 9.090 ( 0.000 0.612 1.327) 1.461 9.098 ( 0.000 1.540 0.594) 1.651 9.272 ( 0.000 2.966 1.819) 3.480 9.303 ( 0.000 2.343 -0.512) 2.399 9.446 ( 0.000 -4.447 -0.077) 4.447 9.463 ( 0.000 -5.269 -1.912) 5.605 9.519 ( 0.000 -0.430 0.718) 0.836 9.568 ( 0.000 0.514 -3.933) 3.967 9.811 ( 0.000 -6.009 1.073) 6.104 9.837 ( 0.000 -4.532 -1.182) 4.684 10.086 ( 0.000 -0.629 2.215) 2.302 10.111 ( 0.000 -2.884 -0.158) 2.888 10.162 ( 0.000 -2.173 -0.610) 2.257 10.175 ( 0.000 -3.856 -1.308) 4.072 10.368 ( 0.000 1.821 1.754) 2.528 10.399 ( 0.000 2.637 -1.765) 3.173 10.557 ( 0.000 -1.554 6.236) 6.426 10.660 ( 0.000 -2.956 -2.410) 3.814 10.756 ( 0.000 0.944 2.082) 2.286 10.831 ( 0.000 0.487 -6.374) 6.393 10.894 ( 0.000 1.735 4.299) 4.636 10.992 ( 0.000 2.476 -5.348) 5.894 11.460 ( 0.000 4.557 5.404) 7.069 11.554 ( 0.000 4.155 -3.842) 5.659 11.598 ( 0.000 0.013 2.230) 2.230 11.633 ( 0.000 0.274 -1.282) 1.311 11.748 ( 0.000 1.165 4.028) 4.193 11.796 ( 0.000 3.198 -1.350) 3.471 11.882 ( 0.000 2.082 3.346) 3.941 11.947 ( 0.000 0.628 -2.341) 2.424 12.147 ( 0.000 0.821 2.491) 2.623 12.156 ( 0.000 1.063 0.867) 1.372 12.294 ( 0.000 0.160 -0.138) 0.211 12.316 ( 0.000 -0.085 -0.790) 0.795 12.447 ( 0.000 -1.674 0.738) 1.829 12.502 ( 0.000 -0.881 -3.545) 3.653 19.188 ( 0.000 -0.725 3.209) 3.290 19.263 ( 0.000 -1.605 -3.855) 4.176 19.348 ( 0.000 0.676 3.318) 3.386 19.398 ( 0.000 0.211 -1.609) 1.623 20.009 ( 0.000 -1.748 2.350) 2.929 20.040 ( 0.000 -1.921 -0.619) 2.018 20.136 ( 0.000 -4.047 5.649) 6.949 20.226 ( 0.000 -4.121 -2.794) 4.979 20.322 ( 0.000 7.312 0.462) 7.327 20.350 ( 0.000 5.243 -2.343) 5.742 20.492 ( 0.000 2.140 3.390) 4.008 20.536 ( 0.000 3.552 -0.306) 3.565 20.819 ( 0.000 5.123 3.506) 6.208 20.894 ( 0.000 3.126 -3.512) 4.701 20.968 ( 0.000 6.059 -1.108) 6.160 20.987 ( 0.000 4.989 -3.661) 6.189 21.396 ( 0.000 -6.946 4.529) 8.291 21.495 ( 0.000 -7.927 -4.893) 9.316 21.603 ( 0.000 -4.933 1.368) 5.119 21.621 ( 0.000 -6.175 -0.515) 6.196 22.007 ( 0.000 3.223 1.563) 3.583 22.013 ( 0.000 4.261 0.984) 4.373 22.101 ( 0.000 4.053 0.854) 4.142 22.138 ( 0.000 2.805 -2.601) 3.825 22.346 ( 0.000 0.888 0.287) 0.933 22.346 ( 0.000 1.295 0.171) 1.306 22.474 ( 0.000 -1.905 0.175) 1.913 22.480 ( 0.000 -1.898 -0.803) 2.061 22.609 ( 0.000 3.008 2.778) 4.094 22.682 ( 0.000 1.359 -4.196) 4.410 22.991 ( 0.000 -4.546 -0.597) 4.585 23.007 ( 0.000 -3.995 -2.170) 4.546 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.529 ( 13.467 10.092 11.845) 20.580 1.598 ( 7.655 8.603 12.345) 16.882 1.762 ( 5.776 4.973 -3.108) 8.231 1.850 ( 7.433 2.267 -7.310) 10.669 1.935 ( -1.207 4.115 3.756) 5.701 1.968 ( -0.132 -0.615 4.526) 4.570 2.085 ( -4.854 7.758 9.493) 13.186 2.217 ( -1.576 1.026 0.913) 2.090 2.294 ( 2.181 3.446 2.691) 4.886 2.342 ( 1.238 0.899 0.047) 1.531 2.421 ( 1.111 4.144 2.392) 4.913 2.457 ( -0.977 7.245 -0.050) 7.311 2.529 ( -0.183 9.610 -0.143) 9.613 2.557 ( 2.768 1.745 0.639) 3.334 2.595 ( 1.067 1.373 -1.764) 2.477 2.645 ( 0.939 0.589 -1.945) 2.239 2.683 ( 2.577 -1.603 4.036) 5.050 2.756 ( 2.360 -0.499 -0.116) 2.415 2.835 ( 0.131 0.782 2.384) 2.513 2.856 ( 1.478 0.974 2.117) 2.759 2.926 ( 2.580 3.735 -0.774) 4.605 2.958 ( -0.634 0.554 -4.437) 4.516 3.015 ( 0.911 -1.599 -0.423) 1.889 3.053 ( -1.318 0.503 -1.920) 2.382 3.150 ( -3.373 3.286 1.276) 4.878 3.235 ( 1.619 1.206 -3.726) 4.238 3.306 ( -4.855 5.433 5.857) 9.348 3.383 ( -2.507 0.201 -1.245) 2.806 3.419 ( -1.711 -2.123 0.938) 2.884 3.474 ( 0.960 -1.680 -3.727) 4.200 3.560 ( 1.386 -3.015 1.590) 3.680 3.622 ( 3.129 -0.892 -1.551) 3.604 3.647 ( -3.108 -4.952 -0.295) 5.854 3.689 ( -0.976 -3.945 -1.299) 4.267 3.737 ( -1.636 -0.156 -2.158) 2.712 3.748 ( -3.293 -0.966 -5.725) 6.675 3.875 ( -0.325 -0.205 1.864) 1.903 3.907 ( -0.799 3.275 -2.820) 4.396 3.946 ( -1.717 -1.217 -1.053) 2.353 3.993 ( 0.197 1.571 -1.595) 2.247 4.046 ( -4.769 3.145 3.647) 6.777 4.142 ( -4.737 -0.840 -0.688) 4.860 4.172 ( -7.895 -2.769 -0.128) 8.367 4.251 ( -6.539 3.182 -8.463) 11.158 4.317 ( -0.426 -0.827 1.100) 1.440 4.360 ( -1.853 -2.320 1.474) 3.315 4.429 ( -0.854 0.907 -5.792) 5.924 4.468 ( -1.543 -2.987 -4.455) 5.581 4.602 ( 2.156 2.404 2.518) 4.094 4.652 ( 1.154 1.198 -0.273) 1.686 4.737 ( -1.484 0.563 1.630) 2.275 4.751 ( -1.076 0.355 1.429) 1.824 4.846 ( 4.188 -0.270 0.735) 4.261 4.905 ( -0.582 -0.661 -4.240) 4.330 4.958 ( 0.675 1.015 -0.168) 1.230 4.997 ( 0.399 2.751 -2.567) 3.783 5.071 ( 0.477 2.589 0.722) 2.729 5.123 ( 1.214 1.181 -2.546) 3.058 5.148 ( -1.223 4.950 1.712) 5.379 5.196 ( -1.931 5.027 -1.241) 5.526 5.281 ( -1.133 3.960 4.306) 5.959 5.347 ( 2.347 4.793 -2.035) 5.711 5.399 ( -0.822 4.913 3.585) 6.137 5.472 ( -1.167 0.149 -3.527) 3.718 5.542 ( -1.197 0.435 5.424) 5.572 5.603 ( 2.813 -1.207 -0.338) 3.079 5.637 ( 1.696 0.629 3.850) 4.254 5.695 ( 2.343 -1.246 0.184) 2.660 5.761 ( -0.365 0.352 0.800) 0.948 5.780 ( 0.221 -0.491 0.027) 0.539 5.806 ( -1.399 0.179 2.130) 2.555 5.875 ( 0.085 -1.501 -1.682) 2.256 5.914 ( 1.478 -1.564 4.003) 4.545 5.987 ( 3.232 -0.880 1.825) 3.815 6.027 ( 0.263 0.659 -2.223) 2.333 6.041 ( 1.282 -0.530 -1.448) 2.005 6.116 ( 0.323 3.235 2.750) 4.258 6.174 ( 0.159 -0.282 -0.316) 0.452 6.190 ( -1.792 -0.044 -2.022) 2.702 6.218 ( -0.515 1.248 -4.019) 4.240 6.264 ( 1.431 0.678 4.306) 4.588 6.329 ( 2.108 0.402 -0.913) 2.332 6.357 ( 1.519 1.045 1.695) 2.505 6.401 ( 0.311 -0.381 -1.106) 1.211 6.435 ( 0.162 1.219 0.700) 1.415 6.467 ( 0.010 2.373 -3.322) 4.083 6.534 ( -0.151 -0.114 -1.873) 1.883 6.576 ( 1.042 -1.136 -3.585) 3.902 6.775 ( -1.834 2.979 1.538) 3.822 6.798 ( -0.457 2.384 0.094) 2.429 6.819 ( 0.122 2.688 2.078) 3.400 6.873 ( 1.442 2.657 -2.407) 3.865 7.295 ( 3.082 1.693 0.920) 3.635 7.328 ( 3.681 -0.100 -2.189) 4.284 7.463 ( -2.754 -0.281 1.679) 3.238 7.503 ( -1.173 -0.473 -1.925) 2.304 8.636 ( 3.916 -2.196 5.762) 7.305 8.743 ( 3.125 -1.710 -3.689) 5.128 8.824 ( -3.086 0.018 0.929) 3.223 8.858 ( -0.826 0.883 -1.450) 1.888 9.029 ( -4.408 0.674 2.184) 4.965 9.086 ( -1.667 0.886 -2.907) 3.466 9.279 ( -0.932 3.319 2.089) 4.031 9.305 ( 1.631 2.931 -0.487) 3.390 9.462 ( 2.287 -4.783 2.052) 5.685 9.527 ( 4.060 -3.741 -0.344) 5.531 9.548 ( 3.035 -2.214 -1.550) 4.064 9.594 ( 2.531 -0.240 -3.000) 3.933 9.803 ( 1.124 -4.402 2.504) 5.188 9.860 ( 0.806 -5.314 -2.300) 5.846 9.983 ( -7.609 -4.137 2.106) 8.913 10.040 ( -6.817 -3.879 -2.556) 8.249 10.191 ( 1.805 -0.197 -0.034) 1.816 10.212 ( 4.955 0.070 -2.042) 5.360 10.380 ( -2.440 0.921 2.434) 3.567 10.425 ( 0.869 1.028 -1.844) 2.283 10.533 ( 1.001 -0.663 6.240) 6.354 10.631 ( -2.680 -0.493 -1.385) 3.056 10.750 ( -3.737 2.749 -0.761) 4.701 10.779 ( -2.516 0.956 -3.881) 4.723 10.953 ( 5.490 0.670 4.785) 7.314 11.054 ( 6.651 1.026 -4.844) 8.292 11.409 ( -5.613 3.262 4.272) 7.772 11.476 ( -6.634 2.610 -1.803) 7.353 11.612 ( 0.531 1.675 0.964) 2.004 11.638 ( 0.722 0.247 -1.168) 1.395 11.741 ( -1.241 1.603 1.926) 2.797 11.759 ( -1.645 1.673 0.164) 2.352 11.948 ( 5.490 2.721 2.859) 6.762 11.992 ( 3.811 1.155 -1.033) 4.114 12.120 ( -2.000 1.508 1.876) 3.129 12.146 ( -2.454 1.111 -0.518) 2.743 12.278 ( 0.314 0.023 3.474) 3.488 12.354 ( 2.164 -0.162 -0.933) 2.362 12.426 ( -2.001 -1.317 -0.171) 2.402 12.498 ( -0.353 -1.576 -4.501) 4.782 19.188 ( -0.048 -0.700 3.197) 3.273 19.262 ( -0.029 -1.596 -3.891) 4.206 19.347 ( -0.114 0.757 3.404) 3.489 19.398 ( -0.042 0.215 -1.605) 1.619 20.008 ( 0.036 -1.817 3.219) 3.697 20.055 ( 1.631 -1.785 -1.117) 2.663 20.114 ( -1.763 -2.365 3.610) 4.662 20.169 ( -4.293 -1.799 -1.986) 5.061 20.365 ( 3.471 5.449 1.654) 6.669 20.398 ( 3.515 3.230 -0.166) 4.776 20.485 ( -0.594 2.827 0.903) 3.027 20.535 ( -0.138 2.479 -1.995) 3.185 20.810 ( -0.493 5.262 5.069) 7.323 20.904 ( -2.475 5.645 2.191) 6.541 20.925 ( 0.538 3.355 -3.881) 5.158 21.010 ( 0.587 4.755 -6.209) 7.843 21.416 ( 1.973 -6.628 4.647) 8.332 21.510 ( 1.594 -7.426 -3.881) 8.529 21.579 ( -2.304 -4.701 1.517) 5.451 21.611 ( -1.301 -5.943 -1.292) 6.220 21.998 ( -0.170 3.111 2.485) 3.986 22.035 ( 1.495 3.428 -0.081) 3.741 22.086 ( -1.448 3.809 0.722) 4.139 22.133 ( -0.437 3.667 -2.815) 4.643 22.344 ( 0.748 1.593 1.257) 2.162 22.364 ( 1.629 1.275 -0.461) 2.119 22.437 ( -2.665 1.281 0.917) 3.095 22.468 ( -2.272 0.747 -1.886) 3.046 22.674 ( 6.252 -0.687 2.983) 6.961 22.743 ( 5.995 -2.333 -3.370) 7.262 22.943 ( -4.724 -3.447 -0.414) 5.862 22.981 ( -3.193 -4.969 -3.712) 6.976 ======================= Grid point 102 (39/45) ======================= q-point: (-0.50 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 0.000 -0.167 11.045) 11.046 1.722 ( 0.000 5.462 12.048) 13.228 1.779 ( 0.000 8.074 5.718) 9.894 1.873 ( 0.000 5.781 4.685) 7.441 1.946 ( 0.000 5.175 3.345) 6.162 2.003 ( -0.000 10.075 5.653) 11.552 2.058 ( 0.000 6.233 -6.907) 9.303 2.192 ( 0.000 0.779 1.210) 1.439 2.315 ( 0.000 6.791 -6.961) 9.725 2.373 ( 0.000 -2.391 -3.619) 4.337 2.416 ( 0.000 2.163 0.746) 2.289 2.469 ( -0.000 2.351 -3.460) 4.183 2.503 ( 0.000 -0.476 3.777) 3.807 2.596 ( 0.000 -2.832 -4.731) 5.513 2.637 ( 0.000 5.144 5.270) 7.364 2.694 ( -0.000 4.288 1.190) 4.450 2.725 ( -0.000 2.642 4.831) 5.506 2.746 ( 0.000 1.570 0.745) 1.737 2.778 ( 0.000 1.631 1.689) 2.348 2.844 ( 0.000 -1.158 1.390) 1.809 2.927 ( 0.000 -1.251 -2.442) 2.744 2.978 ( 0.000 3.556 3.466) 4.965 3.021 ( 0.000 2.172 -4.577) 5.066 3.039 ( 0.000 0.123 -2.524) 2.527 3.181 ( -0.000 5.126 3.551) 6.236 3.213 ( 0.000 2.622 2.949) 3.946 3.261 ( 0.000 3.948 0.259) 3.956 3.313 ( 0.000 1.530 -5.263) 5.481 3.429 ( -0.000 3.017 5.290) 6.089 3.516 ( 0.000 -5.374 -1.046) 5.475 3.567 ( 0.000 -3.546 3.001) 4.646 3.597 ( 0.000 -3.591 0.090) 3.592 3.664 ( 0.000 0.279 -2.400) 2.416 3.678 ( -0.000 -7.260 3.145) 7.911 3.711 ( -0.000 -1.335 -5.811) 5.962 3.722 ( 0.000 -1.627 -1.525) 2.230 3.850 ( 0.000 -1.079 1.096) 1.538 3.905 ( -0.000 2.384 2.988) 3.823 3.954 ( 0.000 1.923 -6.762) 7.031 3.973 ( 0.000 1.057 2.621) 2.827 4.013 ( 0.000 -4.031 1.538) 4.314 4.058 ( 0.000 0.967 -3.980) 4.096 4.102 ( 0.000 7.315 -9.915) 12.322 4.143 ( -0.000 0.145 -7.958) 7.959 4.331 ( 0.000 -4.885 1.368) 5.073 4.351 ( 0.000 -0.847 3.131) 3.243 4.421 ( -0.000 -1.452 -7.812) 7.945 4.431 ( 0.000 -3.886 -3.014) 4.917 4.632 ( 0.000 3.735 3.051) 4.822 4.691 ( 0.000 3.815 -2.136) 4.372 4.697 ( -0.000 -4.096 2.191) 4.645 4.736 ( 0.000 2.086 -1.004) 2.315 4.887 ( -0.000 3.220 2.735) 4.225 4.949 ( 0.000 2.005 -1.320) 2.401 4.957 ( -0.000 4.208 -1.693) 4.536 4.971 ( 0.000 3.284 -2.334) 4.029 5.089 ( 0.000 3.030 1.392) 3.335 5.104 ( 0.000 6.525 3.959) 7.632 5.153 ( 0.000 -0.960 -4.962) 5.054 5.172 ( 0.000 4.327 -1.684) 4.643 5.271 ( 0.000 1.661 3.778) 4.127 5.366 ( 0.000 1.627 -3.748) 4.086 5.400 ( 0.000 4.765 4.394) 6.482 5.464 ( 0.000 1.892 -1.686) 2.535 5.524 ( 0.000 0.515 7.171) 7.190 5.636 ( -0.000 1.695 3.498) 3.887 5.661 ( 0.000 -1.358 -4.825) 5.013 5.681 ( 0.000 -2.192 0.404) 2.229 5.759 ( 0.000 0.159 2.571) 2.576 5.800 ( 0.000 -0.164 4.129) 4.132 5.835 ( 0.000 0.369 -2.916) 2.939 5.858 ( -0.000 -0.671 -0.042) 0.672 5.928 ( 0.000 -4.264 6.735) 7.972 5.974 ( 0.000 -0.807 2.938) 3.047 6.054 ( 0.000 1.842 -3.492) 3.948 6.062 ( 0.000 0.428 -0.727) 0.843 6.120 ( 0.000 -2.805 -1.940) 3.411 6.152 ( 0.000 1.749 3.308) 3.742 6.178 ( 0.000 -0.139 -3.741) 3.743 6.234 ( 0.000 -0.462 -3.543) 3.573 6.308 ( 0.000 4.169 2.130) 4.681 6.327 ( -0.000 0.850 1.125) 1.409 6.366 ( -0.000 1.157 -3.167) 3.372 6.372 ( 0.000 0.044 -0.926) 0.927 6.440 ( 0.000 1.653 1.284) 2.093 6.492 ( -0.000 -1.210 3.631) 3.827 6.537 ( 0.000 2.212 -5.281) 5.726 6.586 ( 0.000 -2.054 -4.454) 4.905 6.756 ( 0.000 3.777 1.551) 4.083 6.790 ( 0.000 2.347 -1.640) 2.864 6.819 ( 0.000 2.599 4.286) 5.012 6.889 ( 0.000 2.571 -2.233) 3.405 7.341 ( 0.000 0.142 0.822) 0.835 7.372 ( 0.000 -1.303 -2.197) 2.554 7.421 ( 0.000 0.723 3.101) 3.184 7.486 ( 0.000 0.439 -2.731) 2.766 8.717 ( 0.000 -0.361 5.170) 5.183 8.731 ( 0.000 -1.680 5.045) 5.317 8.820 ( 0.000 0.661 -4.584) 4.631 8.829 ( -0.000 -2.547 -4.320) 5.015 8.982 ( 0.000 0.962 2.870) 3.027 9.068 ( 0.000 0.175 -5.579) 5.582 9.266 ( 0.000 4.547 3.707) 5.866 9.325 ( 0.000 2.840 -2.180) 3.580 9.494 ( 0.000 -4.700 4.481) 6.494 9.539 ( 0.000 -1.184 4.359) 4.517 9.612 ( 0.000 -5.642 -6.214) 8.394 9.622 ( -0.000 -1.280 -3.764) 3.976 9.840 ( -0.000 -8.832 2.182) 9.098 9.857 ( 0.000 1.053 4.570) 4.690 9.904 ( 0.000 -8.833 -3.918) 9.663 9.945 ( 0.000 -0.120 -3.700) 3.702 10.258 ( 0.000 -1.006 1.951) 2.196 10.271 ( -0.000 1.768 4.808) 5.123 10.318 ( -0.000 -0.737 -4.108) 4.173 10.384 ( 0.000 -0.671 -5.822) 5.861 10.581 ( 0.000 3.331 4.732) 5.787 10.630 ( 0.000 1.281 6.004) 6.139 10.658 ( -0.000 3.677 -2.834) 4.642 10.762 ( 0.000 -0.462 -6.599) 6.615 11.023 ( 0.000 0.342 7.036) 7.044 11.155 ( 0.000 0.580 -6.029) 6.057 11.318 ( 0.000 2.202 5.213) 5.659 11.399 ( 0.000 2.227 -2.632) 3.448 11.616 ( 0.000 2.252 0.969) 2.452 11.648 ( 0.000 0.887 -2.098) 2.278 11.719 ( 0.000 0.403 3.202) 3.228 11.753 ( 0.000 1.564 -0.151) 1.572 12.015 ( -0.000 2.647 2.679) 3.766 12.057 ( 0.000 2.156 -1.252) 2.493 12.074 ( -0.000 1.793 2.278) 2.899 12.105 ( -0.000 1.064 -0.334) 1.115 12.291 ( 0.000 0.112 4.113) 4.114 12.374 ( 0.000 -0.262 5.965) 5.971 12.402 ( 0.000 -1.140 -6.520) 6.619 12.494 ( 0.000 -2.193 -5.544) 5.962 19.187 ( 0.000 -0.677 3.184) 3.255 19.262 ( 0.000 -1.587 -3.927) 4.235 19.346 ( 0.000 0.832 3.483) 3.582 19.397 ( 0.000 0.222 -1.597) 1.613 20.009 ( 0.000 -1.842 4.210) 4.596 20.088 ( -0.000 -2.587 -3.186) 4.104 20.094 ( 0.000 -1.083 2.177) 2.431 20.114 ( 0.000 -0.624 -0.119) 0.635 20.416 ( 0.000 4.785 2.853) 5.571 20.417 ( -0.000 2.563 5.053) 5.666 20.482 ( 0.000 3.689 -3.474) 5.067 20.532 ( 0.000 1.124 -5.525) 5.638 20.809 ( 0.000 5.566 6.375) 8.463 20.864 ( 0.000 5.622 6.973) 8.957 20.943 ( 0.000 3.560 -6.599) 7.498 21.011 ( 0.000 4.016 -7.208) 8.251 21.443 ( 0.000 -6.599 5.023) 8.293 21.538 ( -0.000 -3.638 3.177) 4.830 21.544 ( 0.000 -7.928 -4.740) 9.236 21.590 ( -0.000 -5.251 -2.016) 5.625 21.998 ( 0.000 2.287 2.670) 3.516 22.059 ( -0.000 4.410 3.537) 5.654 22.060 ( 0.000 2.118 -3.341) 3.956 22.128 ( 0.000 4.726 -2.994) 5.595 22.368 ( 0.000 3.045 2.444) 3.904 22.382 ( 0.000 2.016 1.711) 2.644 22.419 ( -2.405 1.551 -2.125) 3.564 22.419 ( 2.405 1.680 -2.185) 3.658 22.767 ( 0.000 -3.805 3.854) 5.415 22.822 ( 0.000 -2.535 3.905) 4.656 22.876 ( -0.000 -4.911 -6.673) 8.285 22.922 ( 0.000 -4.187 -5.895) 7.231 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 0.000 -1.692 7.358) 7.550 1.623 ( 0.000 7.388 6.556) 9.877 1.748 ( 0.000 -3.397 0.050) 3.397 1.840 ( 0.000 6.094 -7.919) 9.992 1.851 ( 0.000 -4.683 2.492) 5.305 1.953 ( 0.000 1.785 0.654) 1.901 2.090 ( 0.000 -11.143 -0.815) 11.173 2.164 ( 0.000 -4.981 -3.434) 6.050 2.335 ( 0.000 2.682 3.983) 4.802 2.347 ( 0.000 1.173 4.451) 4.603 2.490 ( 0.000 -0.077 2.660) 2.661 2.510 ( 0.000 0.709 3.890) 3.954 2.585 ( 0.000 -0.813 0.864) 1.186 2.603 ( 0.000 4.113 -4.482) 6.083 2.667 ( 0.000 0.676 -0.705) 0.977 2.717 ( 0.000 5.679 -3.452) 6.646 2.769 ( 0.000 5.164 4.764) 7.026 2.780 ( 0.000 8.756 3.456) 9.413 2.838 ( 0.000 3.490 0.283) 3.502 2.885 ( 0.000 -0.322 -2.320) 2.343 2.918 ( 0.000 1.308 -2.934) 3.212 2.938 ( 0.000 4.083 -1.088) 4.225 3.024 ( 0.000 0.159 1.190) 1.201 3.077 ( 0.000 -4.458 -5.129) 6.796 3.229 ( 0.000 4.099 0.971) 4.213 3.248 ( 0.000 1.570 -0.027) 1.570 3.347 ( 0.000 2.988 0.715) 3.072 3.358 ( 0.000 -1.481 1.279) 1.957 3.420 ( 0.000 -6.754 1.579) 6.936 3.439 ( 0.000 -4.090 -0.188) 4.094 3.549 ( 0.000 -3.087 0.968) 3.235 3.559 ( 0.000 2.264 -2.528) 3.394 3.571 ( 0.000 -3.591 -5.031) 6.181 3.614 ( 0.000 -3.074 -2.753) 4.127 3.786 ( 0.000 4.594 1.489) 4.829 3.817 ( 0.000 1.117 -2.354) 2.606 3.915 ( 0.000 3.209 0.937) 3.343 4.006 ( 0.000 4.982 -3.754) 6.238 4.034 ( 0.000 7.055 6.046) 9.292 4.048 ( 0.000 -0.534 3.568) 3.608 4.131 ( 0.000 3.632 -1.425) 3.901 4.140 ( 0.000 -3.387 -2.145) 4.009 4.235 ( 0.000 -3.707 -2.054) 4.238 4.250 ( 0.000 -0.091 -2.842) 2.844 4.379 ( 0.000 1.734 3.825) 4.200 4.452 ( 0.000 -0.629 -3.151) 3.213 4.485 ( 0.000 -1.274 -1.890) 2.279 4.487 ( 0.000 5.681 -4.003) 6.950 4.603 ( 0.000 0.962 0.138) 0.972 4.616 ( 0.000 1.249 -0.475) 1.336 4.764 ( 0.000 4.903 -0.307) 4.913 4.787 ( 0.000 3.150 3.764) 4.908 4.792 ( 0.000 1.602 -3.028) 3.426 4.892 ( 0.000 0.866 -5.615) 5.681 4.951 ( 0.000 0.799 -0.617) 1.010 4.968 ( 0.000 -1.666 -2.556) 3.051 5.113 ( 0.000 3.830 2.634) 4.648 5.149 ( 0.000 4.087 -1.414) 4.324 5.281 ( 0.000 2.764 5.241) 5.926 5.325 ( 0.000 1.773 1.044) 2.057 5.378 ( 0.000 3.758 1.987) 4.251 5.404 ( 0.000 2.119 0.932) 2.315 5.460 ( 0.000 1.003 -1.040) 1.445 5.472 ( 0.000 -3.097 -0.350) 3.117 5.549 ( 0.000 -2.313 2.831) 3.655 5.580 ( 0.000 0.266 1.191) 1.220 5.613 ( 0.000 -0.350 1.591) 1.629 5.625 ( 0.000 -2.107 0.580) 2.186 5.698 ( 0.000 -0.831 3.055) 3.166 5.760 ( 0.000 -2.680 -2.758) 3.846 5.856 ( 0.000 -1.237 -0.067) 1.239 5.862 ( 0.000 -0.540 2.128) 2.195 5.889 ( 0.000 0.045 6.505) 6.506 5.930 ( 0.000 0.216 3.225) 3.232 5.981 ( 0.000 -2.563 1.842) 3.156 6.052 ( 0.000 -1.563 -3.031) 3.411 6.099 ( 0.000 1.017 0.314) 1.064 6.123 ( 0.000 -2.215 -2.612) 3.425 6.199 ( 0.000 -1.248 2.298) 2.615 6.231 ( 0.000 -1.572 1.083) 1.909 6.308 ( 0.000 1.183 -2.347) 2.628 6.317 ( 0.000 2.887 -2.840) 4.050 6.367 ( 0.000 1.999 -0.701) 2.118 6.401 ( 0.000 1.623 -2.719) 3.166 6.486 ( 0.000 4.476 2.421) 5.089 6.526 ( 0.000 3.624 -0.015) 3.624 6.580 ( 0.000 3.551 -1.768) 3.967 6.625 ( 0.000 4.655 -4.420) 6.419 6.806 ( 0.000 -0.747 1.429) 1.613 6.814 ( 0.000 -0.699 1.333) 1.505 6.881 ( 0.000 3.596 2.200) 4.216 6.918 ( 0.000 3.227 -1.985) 3.789 7.309 ( 0.000 1.532 -0.544) 1.626 7.317 ( 0.000 2.087 -1.110) 2.364 7.480 ( 0.000 -0.464 0.205) 0.508 7.493 ( 0.000 -1.084 -0.990) 1.468 8.568 ( 0.000 -0.558 5.002) 5.033 8.667 ( 0.000 -2.204 -4.110) 4.664 8.855 ( 0.000 -0.883 -0.307) 0.934 8.877 ( 0.000 -0.339 -1.931) 1.960 9.087 ( 0.000 -0.347 1.998) 2.028 9.120 ( 0.000 0.468 -1.050) 1.149 9.292 ( 0.000 -0.154 2.156) 2.162 9.333 ( 0.000 0.876 -0.851) 1.222 9.382 ( 0.000 -3.657 -1.206) 3.851 9.391 ( 0.000 -1.872 -1.779) 2.582 9.528 ( 0.000 0.608 1.407) 1.533 9.594 ( 0.000 1.575 -4.956) 5.200 9.671 ( 0.000 -6.690 1.167) 6.791 9.697 ( 0.000 -8.113 -1.231) 8.206 10.038 ( 0.000 -3.112 1.046) 3.283 10.061 ( 0.000 -2.126 -0.071) 2.128 10.195 ( 0.000 5.309 0.982) 5.399 10.228 ( 0.000 6.295 -1.442) 6.458 10.401 ( 0.000 1.743 2.194) 2.802 10.430 ( 0.000 0.188 -1.467) 1.479 10.529 ( 0.000 -1.104 5.981) 6.082 10.629 ( 0.000 -0.314 -1.171) 1.212 10.774 ( 0.000 0.209 -0.215) 0.300 10.807 ( 0.000 -2.662 -5.355) 5.980 10.962 ( 0.000 5.614 5.288) 7.712 11.067 ( 0.000 5.022 -4.948) 7.050 11.476 ( 0.000 -3.864 4.615) 6.020 11.543 ( 0.000 -5.486 -1.965) 5.827 11.584 ( 0.000 0.139 2.348) 2.352 11.628 ( 0.000 0.217 -2.189) 2.200 11.742 ( 0.000 -0.759 4.431) 4.495 11.806 ( 0.000 -1.637 -2.130) 2.686 11.964 ( 0.000 5.472 2.877) 6.182 12.008 ( 0.000 4.818 -0.921) 4.905 12.162 ( 0.000 0.630 0.817) 1.032 12.172 ( 0.000 0.362 -0.635) 0.732 12.308 ( 0.000 0.813 0.735) 1.096 12.337 ( 0.000 1.023 -1.599) 1.899 12.418 ( 0.000 -0.481 3.102) 3.139 12.486 ( 0.000 -0.685 -3.170) 3.243 19.184 ( 0.000 0.191 1.716) 1.726 19.235 ( 0.000 -1.336 -3.079) 3.356 19.355 ( 0.000 0.213 2.592) 2.601 19.392 ( 0.000 -0.766 -1.000) 1.260 19.983 ( 0.000 -0.896 1.817) 2.026 20.004 ( 0.000 -1.647 -0.041) 1.648 20.091 ( 0.000 -1.031 3.409) 3.561 20.152 ( 0.000 -3.171 -2.414) 3.985 20.460 ( 0.000 6.529 0.275) 6.535 20.464 ( 0.000 5.361 0.096) 5.361 20.571 ( 0.000 6.227 1.740) 6.465 20.615 ( 0.000 4.979 -1.868) 5.318 20.890 ( 0.000 2.200 2.316) 3.194 20.940 ( 0.000 1.543 -2.315) 2.782 21.034 ( 0.000 -0.502 -0.542) 0.739 21.053 ( 0.000 2.326 -1.905) 3.007 21.275 ( 0.000 -4.592 2.794) 5.375 21.342 ( 0.000 -7.160 -3.484) 7.963 21.508 ( 0.000 -5.403 0.705) 5.448 21.513 ( 0.000 -4.403 0.277) 4.412 22.071 ( 0.000 3.334 1.938) 3.856 22.094 ( 0.000 3.638 0.033) 3.638 22.193 ( 0.000 5.210 -0.016) 5.210 22.202 ( 0.000 3.845 -1.020) 3.978 22.364 ( 0.000 1.086 0.327) 1.134 22.370 ( 0.000 1.049 -0.377) 1.114 22.431 ( 0.000 -2.399 0.168) 2.405 22.438 ( 0.000 -2.295 -0.696) 2.399 22.649 ( 0.000 0.840 1.245) 1.502 22.684 ( 0.000 -1.153 -2.231) 2.512 22.916 ( 0.000 -2.874 0.095) 2.876 22.937 ( 0.000 -2.912 -1.900) 3.477 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 2.397 -2.415 8.604) 9.252 1.687 ( 1.755 -3.300 6.794) 7.754 1.789 ( 1.352 -7.684 -6.236) 9.988 1.859 ( 6.279 4.731 1.027) 7.929 1.953 ( 5.346 -0.398 -0.085) 5.362 2.014 ( 7.902 4.028 -1.131) 8.941 2.132 ( 6.128 -3.809 0.165) 7.217 2.196 ( 2.033 -1.586 -1.965) 3.242 2.309 ( -1.232 3.122 5.537) 6.475 2.349 ( 0.149 0.760 2.365) 2.489 2.447 ( -1.826 1.328 2.520) 3.383 2.540 ( 0.256 2.234 2.078) 3.062 2.561 ( 0.096 0.293 0.024) 0.309 2.639 ( -0.402 4.006 -4.496) 6.035 2.673 ( 1.146 1.967 -0.687) 2.378 2.701 ( 0.263 4.805 -1.689) 5.100 2.782 ( 0.695 3.143 0.187) 3.224 2.798 ( 0.121 6.998 1.056) 7.079 2.840 ( 0.099 -0.262 2.882) 2.895 2.882 ( -3.435 2.892 -1.094) 4.622 2.939 ( 3.690 -1.260 -1.710) 4.257 2.961 ( 2.766 0.558 -2.509) 3.776 3.026 ( 1.739 1.769 0.620) 2.557 3.082 ( -2.038 0.963 -4.188) 4.756 3.185 ( 0.464 -1.305 3.865) 4.106 3.248 ( 0.491 1.181 1.238) 1.779 3.315 ( -4.081 -3.417 1.738) 5.599 3.333 ( -5.858 -1.490 0.638) 6.078 3.405 ( 1.217 -1.848 -0.369) 2.243 3.455 ( -0.502 -3.255 -2.006) 3.856 3.498 ( -2.727 -3.942 -0.999) 4.896 3.527 ( -3.477 -2.802 -5.112) 6.787 3.613 ( 3.052 -0.382 -0.379) 3.099 3.632 ( 3.650 0.114 -2.135) 4.230 3.792 ( -2.512 2.939 0.306) 3.878 3.823 ( -1.006 4.622 -2.307) 5.263 3.894 ( 1.307 3.861 6.089) 7.328 3.946 ( -5.631 -0.499 3.197) 6.495 4.021 ( -3.323 4.273 -3.129) 6.253 4.043 ( -2.133 5.415 5.694) 8.142 4.076 ( 0.058 1.459 -3.992) 4.251 4.145 ( -1.005 1.992 -2.362) 3.250 4.193 ( -4.716 0.025 1.311) 4.895 4.247 ( 0.028 -1.843 -3.211) 3.703 4.306 ( -5.284 0.947 3.811) 6.584 4.330 ( -8.291 -1.958 0.226) 8.522 4.432 ( -3.792 3.012 -6.014) 7.721 4.483 ( -2.382 3.689 -8.734) 9.776 4.625 ( 2.792 1.348 0.993) 3.256 4.659 ( 2.602 0.940 -1.855) 3.331 4.738 ( -2.270 0.806 1.099) 2.648 4.785 ( -1.218 1.465 -2.426) 3.085 4.868 ( 5.630 2.759 1.805) 6.524 4.925 ( 4.424 2.160 -2.830) 5.679 4.980 ( 2.916 1.404 -0.200) 3.243 5.018 ( 3.296 0.410 -2.695) 4.277 5.134 ( 2.345 3.721 2.385) 5.004 5.169 ( 1.311 3.056 -1.125) 3.510 5.235 ( -4.110 1.757 3.508) 5.682 5.272 ( -3.123 2.730 1.028) 4.273 5.371 ( -0.476 4.707 2.290) 5.256 5.408 ( -0.880 2.420 0.047) 2.575 5.462 ( 1.067 -0.365 0.652) 1.302 5.485 ( 0.121 0.956 -0.561) 1.115 5.541 ( -0.526 -1.148 3.766) 3.972 5.587 ( -0.180 -0.334 -0.013) 0.380 5.622 ( 1.311 -2.236 2.902) 3.891 5.669 ( 0.075 0.075 0.156) 0.188 5.723 ( 1.973 -2.622 0.612) 3.338 5.748 ( 3.489 -3.467 -0.092) 4.920 5.819 ( -1.105 0.012 3.208) 3.393 5.861 ( -1.472 -2.323 4.601) 5.361 5.873 ( -1.933 0.856 0.293) 2.134 5.946 ( 1.285 -2.904 3.328) 4.600 5.993 ( 0.818 -1.090 -2.491) 2.839 6.056 ( 0.135 -2.023 -2.553) 3.260 6.115 ( 0.673 -1.843 1.980) 2.788 6.141 ( 1.459 -1.231 0.712) 2.037 6.189 ( -1.653 -0.534 1.336) 2.192 6.220 ( -2.625 -0.830 -2.097) 3.461 6.281 ( 1.792 2.437 1.770) 3.505 6.341 ( 2.486 0.965 -1.525) 3.072 6.399 ( 1.304 1.867 -1.709) 2.847 6.414 ( 0.303 2.172 -1.385) 2.594 6.487 ( 1.145 3.851 0.873) 4.111 6.540 ( 1.197 2.639 -2.966) 4.146 6.568 ( -1.397 4.079 -0.473) 4.338 6.622 ( -0.383 5.014 -4.483) 6.737 6.801 ( -0.410 -0.220 1.705) 1.768 6.815 ( 0.063 -0.305 0.522) 0.608 6.879 ( -0.375 3.311 2.767) 4.332 6.924 ( 0.652 2.643 -1.837) 3.285 7.328 ( 1.969 1.492 -0.110) 2.473 7.339 ( 2.018 1.118 -1.141) 2.574 7.457 ( -2.097 -0.495 1.336) 2.535 7.495 ( -0.120 -0.392 -2.002) 2.044 8.612 ( 4.743 -0.170 4.893) 6.817 8.709 ( 4.395 -1.749 -4.046) 6.224 8.825 ( -3.844 0.263 0.955) 3.970 8.865 ( -1.298 -0.249 -2.569) 2.889 9.037 ( -4.026 -0.100 2.464) 4.721 9.101 ( -1.991 0.281 -3.504) 4.040 9.261 ( -2.049 -3.803 2.203) 4.850 9.315 ( -1.616 -3.543 -3.158) 5.014 9.400 ( 3.478 -0.487 3.128) 4.703 9.461 ( 5.025 -2.139 -2.057) 5.836 9.540 ( 0.505 -0.415 0.311) 0.724 9.595 ( -0.799 -0.665 -3.640) 3.785 9.691 ( 1.381 -5.129 1.242) 5.455 9.736 ( 3.347 -5.476 -2.562) 6.910 9.953 ( -5.166 0.449 2.971) 5.977 10.011 ( -4.344 -0.272 -1.800) 4.710 10.228 ( 2.459 3.315 0.281) 4.137 10.249 ( 2.163 3.622 -1.989) 4.664 10.401 ( -3.149 0.395 2.216) 3.871 10.419 ( -3.038 -1.190 0.633) 3.323 10.544 ( 5.838 2.288 4.745) 7.863 10.638 ( 1.627 1.251 -2.769) 3.447 10.782 ( -1.020 0.596 -0.045) 1.182 10.820 ( -1.494 2.617 -3.259) 4.438 10.965 ( 2.385 0.935 5.924) 6.454 11.084 ( 3.081 2.202 -5.417) 6.610 11.420 ( -5.820 -2.439 4.343) 7.661 11.487 ( -5.490 -1.464 -2.001) 6.023 11.604 ( 1.802 -1.470 1.936) 3.026 11.632 ( 1.134 -0.588 -1.022) 1.636 11.731 ( -1.716 -1.523 2.653) 3.508 11.768 ( -2.744 -0.912 -0.844) 3.013 12.017 ( 4.603 3.923 2.125) 6.410 12.046 ( 3.411 3.917 -0.156) 5.197 12.144 ( -1.527 0.931 0.657) 1.905 12.167 ( -1.496 0.718 -1.496) 2.234 12.299 ( 0.390 1.675 3.400) 3.810 12.368 ( 2.026 0.544 -2.273) 3.093 12.402 ( -1.403 -0.321 2.189) 2.620 12.471 ( -1.491 -1.058 -3.408) 3.868 19.184 ( -0.022 0.196 1.715) 1.726 19.235 ( 0.001 -1.310 -3.112) 3.376 19.355 ( -0.029 0.234 2.622) 2.633 19.391 ( -0.028 -0.753 -0.968) 1.227 19.983 ( 0.051 -0.887 2.345) 2.508 20.019 ( 1.388 -1.789 -0.823) 2.409 20.083 ( -0.780 -0.867 2.879) 3.107 20.126 ( -2.341 -2.171 -1.477) 3.518 20.471 ( 1.174 4.909 1.680) 5.320 20.498 ( 2.945 5.756 -0.715) 6.505 20.569 ( -0.279 5.626 0.391) 5.647 20.604 ( -1.087 5.058 -2.461) 5.729 20.887 ( 0.050 2.799 3.654) 4.603 20.959 ( 0.709 0.416 -2.166) 2.317 20.980 ( -2.603 1.748 2.046) 3.744 21.066 ( -0.473 0.650 -5.130) 5.193 21.299 ( 2.249 -4.753 3.146) 6.127 21.367 ( 2.458 -6.623 -3.203) 7.757 21.493 ( -1.593 -4.451 1.178) 4.872 21.506 ( -0.809 -4.650 -0.170) 4.723 22.058 ( -1.093 2.994 2.030) 3.779 22.097 ( 0.154 2.746 -1.228) 3.012 22.166 ( -1.825 4.525 1.576) 5.128 22.208 ( 0.143 3.910 -1.890) 4.345 22.371 ( 1.402 0.928 0.615) 1.790 22.384 ( 2.026 0.799 -0.412) 2.217 22.447 ( 0.721 0.182 0.377) 0.834 22.465 ( 0.922 -0.785 -1.507) 1.933 22.664 ( 2.249 -0.777 1.989) 3.102 22.705 ( 2.822 -1.788 -1.783) 3.787 22.878 ( -4.141 -2.989 -0.244) 5.113 22.902 ( -3.649 -2.994 -2.294) 5.248 ======================= Grid point 107 (42/45) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 -4.213 9.517) 10.408 1.687 ( 0.000 -7.470 9.228) 11.872 1.809 ( 0.000 -5.495 -8.010) 9.714 1.890 ( 0.000 -8.840 -9.515) 12.987 2.052 ( 0.000 5.175 6.911) 8.634 2.122 ( -0.000 6.703 9.476) 11.608 2.142 ( 0.000 1.276 -2.333) 2.659 2.224 ( 0.000 3.292 1.983) 3.843 2.353 ( 0.000 5.731 2.213) 6.144 2.405 ( -0.000 -2.030 1.390) 2.460 2.452 ( -0.000 0.738 -1.857) 1.998 2.478 ( 0.000 4.089 -1.893) 4.505 2.541 ( 0.000 5.720 -1.706) 5.969 2.622 ( 0.000 3.905 -2.026) 4.399 2.694 ( 0.000 2.147 4.013) 4.552 2.747 ( -0.000 -2.107 -3.881) 4.417 2.769 ( -0.000 3.981 0.052) 3.981 2.780 ( 0.000 0.601 -4.470) 4.511 2.785 ( -0.000 -0.348 0.052) 0.352 2.882 ( -0.000 2.340 -2.757) 3.616 2.957 ( 0.000 5.462 4.456) 7.049 3.008 ( 0.000 0.764 4.560) 4.623 3.062 ( 0.000 -0.214 -1.802) 1.815 3.079 ( 0.000 1.129 -4.204) 4.353 3.199 ( -0.000 -1.176 0.973) 1.527 3.217 ( 0.000 -1.751 5.266) 5.549 3.271 ( 0.000 -1.729 2.242) 2.831 3.286 ( 0.000 -3.477 -5.560) 6.558 3.414 ( 0.000 -4.084 -0.567) 4.123 3.438 ( 0.000 -3.759 -2.543) 4.538 3.457 ( 0.000 -5.924 1.134) 6.032 3.502 ( 0.000 -4.545 -3.899) 5.988 3.655 ( 0.000 2.848 4.866) 5.638 3.711 ( -0.000 3.937 -0.401) 3.957 3.739 ( 0.000 3.217 -3.159) 4.509 3.756 ( -0.000 4.283 -3.318) 5.417 3.884 ( 0.000 -1.050 1.431) 1.775 3.957 ( 0.000 -2.382 -6.309) 6.744 3.973 ( 0.000 4.262 7.644) 8.752 4.005 ( 0.000 9.174 8.020) 12.185 4.066 ( 0.000 3.547 3.005) 4.649 4.123 ( -0.000 4.300 -0.640) 4.347 4.171 ( -0.000 0.666 -7.273) 7.304 4.216 ( 0.000 3.666 -2.650) 4.524 4.265 ( 0.000 -6.552 2.967) 7.193 4.265 ( -0.000 1.512 3.499) 3.812 4.386 ( 0.000 1.449 -8.422) 8.545 4.455 ( -0.000 5.112 -11.408) 12.501 4.648 ( 0.000 -0.840 3.682) 3.777 4.705 ( 0.000 5.456 -0.568) 5.486 4.721 ( 0.000 0.545 -1.318) 1.426 4.747 ( 0.000 -1.231 -5.122) 5.268 4.924 ( 0.000 0.580 2.062) 2.142 4.998 ( -0.000 2.687 2.165) 3.450 5.000 ( 0.000 -0.693 -4.427) 4.481 5.042 ( 0.000 3.675 -0.868) 3.776 5.173 ( 0.000 4.446 1.892) 4.832 5.187 ( 0.000 -0.796 2.909) 3.016 5.191 ( -0.000 4.032 0.007) 4.032 5.238 ( -0.000 4.136 0.521) 4.168 5.340 ( 0.000 5.465 2.118) 5.861 5.422 ( 0.000 5.186 -4.066) 6.590 5.443 ( -0.000 -0.278 3.601) 3.612 5.493 ( 0.000 1.553 -0.550) 1.648 5.546 ( 0.000 1.646 4.800) 5.074 5.611 ( -0.000 -3.510 -2.155) 4.118 5.615 ( 0.000 -3.805 4.364) 5.790 5.644 ( 0.000 -2.088 0.639) 2.184 5.765 ( 0.000 -1.543 2.212) 2.697 5.783 ( 0.000 -1.439 2.989) 3.317 5.821 ( 0.000 -3.235 -0.921) 3.364 5.837 ( 0.000 -1.321 -0.772) 1.530 5.859 ( 0.000 -0.200 4.664) 4.668 5.964 ( 0.000 -1.423 5.465) 5.647 5.999 ( 0.000 -2.219 -6.754) 7.109 6.050 ( -0.000 -4.369 -1.013) 4.485 6.128 ( 0.000 1.776 3.060) 3.538 6.146 ( 0.000 -0.771 1.733) 1.897 6.162 ( -0.000 -1.962 1.468) 2.450 6.185 ( 0.000 -1.687 -2.486) 3.004 6.328 ( 0.000 0.316 2.155) 2.178 6.376 ( -0.000 2.345 1.338) 2.700 6.401 ( -0.000 1.759 -3.836) 4.220 6.405 ( 0.000 3.411 -1.472) 3.715 6.513 ( 0.000 1.887 0.227) 1.900 6.539 ( 0.000 6.492 0.003) 6.492 6.565 ( 0.000 -0.198 -3.651) 3.656 6.611 ( -0.000 5.497 -6.011) 8.146 6.796 ( 0.000 0.357 1.978) 2.010 6.817 ( 0.000 0.370 -0.120) 0.389 6.872 ( 0.000 3.048 3.842) 4.904 6.932 ( 0.000 2.114 -1.831) 2.796 7.353 ( 0.000 0.766 -0.016) 0.767 7.367 ( 0.000 0.593 -1.579) 1.687 7.427 ( 0.000 -0.157 2.982) 2.986 7.492 ( 0.000 0.163 -2.833) 2.838 8.712 ( -0.000 -0.129 3.566) 3.569 8.726 ( 0.000 1.509 4.742) 4.976 8.786 ( 0.000 -1.753 -3.707) 4.101 8.832 ( -0.000 0.527 -5.472) 5.497 8.994 ( 0.000 -0.287 3.153) 3.166 9.079 ( 0.000 0.157 -5.360) 5.362 9.241 ( 0.000 -6.114 2.726) 6.695 9.301 ( 0.000 -6.252 -3.200) 7.023 9.450 ( 0.000 1.527 4.825) 5.061 9.506 ( 0.000 -2.699 2.718) 3.830 9.559 ( -0.000 0.321 -5.912) 5.920 9.571 ( 0.000 -3.954 -3.140) 5.049 9.700 ( 0.000 -4.613 1.163) 4.757 9.757 ( 0.000 -5.546 -3.896) 6.777 9.914 ( 0.000 3.654 3.603) 5.132 9.974 ( 0.000 2.484 -1.755) 3.042 10.268 ( 0.000 1.515 1.924) 2.449 10.307 ( -0.000 1.504 2.977) 3.336 10.319 ( 0.000 0.389 -3.100) 3.125 10.359 ( 0.000 -1.388 -1.476) 2.026 10.646 ( -0.000 3.484 4.458) 5.658 10.694 ( 0.000 5.008 2.480) 5.589 10.724 ( -0.000 3.274 -2.968) 4.419 10.765 ( 0.000 1.862 -3.537) 3.998 11.012 ( 0.000 -1.990 6.241) 6.550 11.147 ( 0.000 -1.816 -6.715) 6.956 11.335 ( 0.000 -0.274 5.484) 5.491 11.419 ( 0.000 0.198 -2.764) 2.771 11.627 ( 0.000 -0.886 1.426) 1.679 11.654 ( 0.000 -0.089 -1.475) 1.478 11.698 ( 0.000 -1.944 3.674) 4.157 11.742 ( 0.000 -2.136 -0.710) 2.251 12.079 ( 0.000 3.602 2.020) 4.129 12.097 ( 0.000 0.902 1.552) 1.795 12.113 ( 0.000 3.272 -0.908) 3.396 12.132 ( -0.000 1.128 -1.321) 1.737 12.314 ( 0.000 2.008 3.903) 4.389 12.369 ( 0.000 -0.192 4.003) 4.008 12.405 ( 0.000 1.130 -4.567) 4.705 12.449 ( -0.000 -2.219 -3.608) 4.235 19.184 ( 0.000 0.201 1.715) 1.726 19.235 ( 0.000 -1.284 -3.145) 3.397 19.354 ( 0.000 0.254 2.651) 2.663 19.391 ( 0.000 -0.739 -0.936) 1.192 19.984 ( 0.000 -0.857 2.809) 2.937 20.038 ( -0.000 -2.278 -2.214) 3.177 20.074 ( 0.000 -0.862 2.414) 2.564 20.097 ( 0.000 -0.946 -0.027) 0.947 20.486 ( 0.000 4.141 2.778) 4.987 20.534 ( 0.000 7.043 2.218) 7.384 20.566 ( 0.000 1.983 -4.704) 5.105 20.587 ( 0.000 6.673 -2.972) 7.305 20.893 ( 0.000 3.258 4.753) 5.763 20.930 ( 0.000 0.996 5.869) 5.953 20.990 ( 0.000 1.523 -4.749) 4.987 21.053 ( 0.000 -0.016 -6.076) 6.076 21.326 ( 0.000 -5.023 3.522) 6.135 21.400 ( 0.000 -6.586 -3.556) 7.485 21.469 ( 0.000 -3.470 2.015) 4.013 21.495 ( 0.000 -4.370 -0.608) 4.413 22.046 ( 0.000 2.540 1.964) 3.211 22.098 ( 0.000 1.774 -3.033) 3.514 22.148 ( 0.000 4.721 3.451) 5.847 22.209 ( 0.000 3.555 -2.241) 4.202 22.400 ( 0.000 -0.262 1.456) 1.480 22.419 ( 0.000 2.168 1.437) 2.602 22.445 ( 0.000 1.439 -2.646) 3.012 22.452 ( -0.000 1.123 -1.603) 1.957 22.705 ( 0.000 -2.262 3.407) 4.089 22.781 ( 0.000 -1.579 3.094) 3.474 22.791 ( -0.000 -3.903 -4.750) 6.148 22.850 ( 0.000 -3.200 -3.626) 4.836 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 0.000 -0.788 1.413) 1.618 1.584 ( 0.000 -4.994 -1.021) 5.097 1.668 ( 0.000 -1.721 -0.559) 1.810 1.754 ( 0.000 -9.850 -6.245) 11.663 1.944 ( 0.000 7.360 1.341) 7.481 1.994 ( 0.000 1.727 -3.920) 4.284 2.017 ( 0.000 0.625 -1.588) 1.707 2.058 ( 0.000 -4.485 -6.010) 7.499 2.360 ( 0.000 1.298 1.578) 2.043 2.383 ( 0.000 0.148 0.088) 0.172 2.496 ( 0.000 1.981 5.211) 5.575 2.522 ( 0.000 0.384 5.954) 5.966 2.596 ( 0.000 1.759 5.543) 5.816 2.641 ( 0.000 -2.104 6.360) 6.699 2.685 ( 0.000 1.673 -4.990) 5.263 2.738 ( 0.000 -2.985 0.921) 3.124 2.816 ( 0.000 0.887 -3.614) 3.722 2.819 ( 0.000 0.126 -2.075) 2.079 2.904 ( 0.000 1.421 0.561) 1.527 2.905 ( 0.000 1.643 -0.646) 1.765 2.992 ( 0.000 2.924 1.922) 3.499 2.992 ( 0.000 3.739 -1.191) 3.924 3.078 ( 0.000 5.012 -0.209) 5.016 3.091 ( 0.000 3.344 -3.128) 4.579 3.204 ( 0.000 -5.276 2.783) 5.965 3.220 ( 0.000 -4.507 2.505) 5.156 3.294 ( 0.000 -3.579 -2.299) 4.254 3.304 ( 0.000 -3.553 -1.639) 3.913 3.415 ( 0.000 2.767 0.994) 2.940 3.422 ( 0.000 1.364 1.235) 1.840 3.524 ( 0.000 0.782 -0.408) 0.882 3.540 ( 0.000 -1.724 -1.688) 2.413 3.607 ( 0.000 4.871 -3.473) 5.982 3.635 ( 0.000 2.989 -3.240) 4.408 3.801 ( 0.000 -0.560 -0.454) 0.721 3.802 ( 0.000 -0.492 -3.213) 3.251 3.899 ( 0.000 -6.393 1.180) 6.501 3.908 ( 0.000 -7.784 -0.888) 7.834 4.098 ( 0.000 1.334 1.258) 1.834 4.103 ( 0.000 1.186 1.074) 1.600 4.153 ( 0.000 1.310 1.974) 2.370 4.178 ( 0.000 -1.243 1.626) 2.047 4.297 ( 0.000 10.138 3.007) 10.575 4.321 ( 0.000 1.299 0.537) 1.405 4.375 ( 0.000 3.116 0.397) 3.141 4.455 ( 0.000 -0.479 0.073) 0.485 4.465 ( 0.000 0.955 -3.843) 3.960 4.496 ( 0.000 -2.064 -5.133) 5.532 4.659 ( 0.000 2.507 -0.695) 2.601 4.674 ( 0.000 0.405 -2.060) 2.099 4.797 ( 0.000 1.703 -0.013) 1.703 4.800 ( 0.000 1.307 -0.503) 1.400 4.922 ( 0.000 2.099 -0.657) 2.200 4.938 ( 0.000 0.316 -1.574) 1.605 4.999 ( 0.000 7.884 1.380) 8.004 5.035 ( 0.000 7.154 -2.109) 7.459 5.171 ( 0.000 2.132 0.977) 2.345 5.185 ( 0.000 -0.556 -0.806) 0.979 5.301 ( 0.000 -2.544 3.514) 4.339 5.326 ( 0.000 -4.193 0.012) 4.193 5.365 ( 0.000 -1.207 0.011) 1.207 5.371 ( 0.000 -0.816 1.936) 2.101 5.415 ( 0.000 -0.222 0.347) 0.412 5.444 ( 0.000 -2.481 -2.226) 3.333 5.526 ( 0.000 -3.814 3.796) 5.380 5.548 ( 0.000 -5.815 -0.201) 5.819 5.552 ( 0.000 1.433 0.762) 1.623 5.576 ( 0.000 -0.791 -1.114) 1.366 5.719 ( 0.000 1.202 2.360) 2.649 5.742 ( 0.000 -0.429 0.231) 0.487 5.843 ( 0.000 1.225 3.599) 3.802 5.874 ( 0.000 -0.262 1.997) 2.014 5.911 ( 0.000 1.709 3.834) 4.198 5.924 ( 0.000 -0.291 3.052) 3.066 5.962 ( 0.000 1.482 2.234) 2.680 6.021 ( 0.000 -2.590 -1.256) 2.878 6.106 ( 0.000 0.819 0.598) 1.014 6.117 ( 0.000 0.518 2.096) 2.159 6.183 ( 0.000 -0.586 0.028) 0.587 6.194 ( 0.000 -1.648 1.263) 2.077 6.348 ( 0.000 1.996 -3.095) 3.683 6.356 ( 0.000 1.026 -2.597) 2.792 6.397 ( 0.000 0.726 -1.853) 1.990 6.407 ( 0.000 -0.254 -3.233) 3.243 6.549 ( 0.000 1.561 0.331) 1.596 6.560 ( 0.000 0.232 -0.495) 0.547 6.668 ( 0.000 4.501 0.274) 4.509 6.697 ( 0.000 2.031 -2.198) 2.993 6.785 ( 0.000 -0.981 1.091) 1.467 6.793 ( 0.000 -1.345 0.603) 1.474 6.946 ( 0.000 2.743 1.862) 3.315 6.963 ( 0.000 1.077 0.031) 1.077 7.335 ( 0.000 1.044 -0.633) 1.221 7.342 ( 0.000 0.452 -1.216) 1.298 7.472 ( 0.000 -0.319 -0.613) 0.691 7.475 ( 0.000 -0.670 -0.878) 1.104 8.579 ( 0.000 1.609 2.483) 2.959 8.622 ( 0.000 -2.562 -1.337) 2.890 8.837 ( 0.000 -0.391 -1.552) 1.601 8.852 ( 0.000 -1.700 -2.716) 3.204 9.109 ( 0.000 2.843 1.806) 3.368 9.137 ( 0.000 1.209 -0.437) 1.286 9.259 ( 0.000 -3.246 0.215) 3.253 9.283 ( 0.000 -5.072 -1.443) 5.273 9.356 ( 0.000 0.278 0.028) 0.280 9.358 ( 0.000 -0.473 0.212) 0.518 9.540 ( 0.000 1.216 0.991) 1.569 9.578 ( 0.000 -3.022 -0.785) 3.122 9.615 ( 0.000 -0.143 -1.659) 1.666 9.620 ( 0.000 -0.220 -3.673) 3.679 10.007 ( 0.000 -0.227 0.400) 0.460 10.023 ( 0.000 -1.694 -0.790) 1.869 10.306 ( 0.000 4.861 1.049) 4.973 10.326 ( 0.000 2.793 -0.495) 2.836 10.417 ( 0.000 -0.883 0.516) 1.023 10.421 ( 0.000 -0.432 0.308) 0.531 10.550 ( 0.000 4.209 5.896) 7.244 10.625 ( 0.000 -1.482 1.388) 2.031 10.746 ( 0.000 -2.421 -4.024) 4.697 10.753 ( 0.000 -1.930 -2.060) 2.823 11.099 ( 0.000 7.897 3.463) 8.623 11.165 ( 0.000 3.530 -2.762) 4.482 11.364 ( 0.000 -4.873 2.480) 5.468 11.410 ( 0.000 -7.231 -1.858) 7.466 11.602 ( 0.000 1.162 2.013) 2.324 11.622 ( 0.000 -0.880 -0.103) 0.886 11.741 ( 0.000 0.725 1.840) 1.978 11.768 ( 0.000 -1.950 -0.799) 2.107 12.058 ( 0.000 3.890 1.944) 4.348 12.082 ( 0.000 2.003 0.005) 2.003 12.165 ( 0.000 -0.299 -0.539) 0.617 12.166 ( 0.000 -0.730 -0.894) 1.154 12.319 ( 0.000 0.396 0.780) 0.875 12.330 ( 0.000 -0.913 -0.240) 0.945 12.443 ( 0.000 2.061 1.494) 2.546 12.472 ( 0.000 -0.980 -1.264) 1.600 19.194 ( 0.000 0.757 -0.014) 0.757 19.212 ( 0.000 -1.117 -1.710) 2.043 19.361 ( 0.000 0.509 1.313) 1.408 19.375 ( 0.000 -0.887 -0.011) 0.887 19.974 ( 0.000 -0.056 1.191) 1.193 19.981 ( 0.000 -0.773 0.603) 0.981 20.087 ( 0.000 0.461 1.329) 1.407 20.107 ( 0.000 -1.627 -0.578) 1.727 20.535 ( 0.000 2.158 0.823) 2.310 20.541 ( 0.000 1.789 0.301) 1.814 20.707 ( 0.000 6.696 -0.191) 6.699 20.723 ( 0.000 5.241 -1.730) 5.519 20.899 ( 0.000 -1.066 1.342) 1.714 20.926 ( 0.000 -4.088 -0.625) 4.136 20.998 ( 0.000 -0.144 0.191) 0.239 21.035 ( 0.000 -3.227 -2.629) 4.162 21.248 ( 0.000 0.823 0.619) 1.030 21.267 ( 0.000 -1.172 -1.220) 1.692 21.432 ( 0.000 -2.076 1.111) 2.355 21.442 ( 0.000 -2.728 0.089) 2.730 22.125 ( 0.000 2.034 1.268) 2.397 22.138 ( 0.000 0.826 0.143) 0.839 22.270 ( 0.000 2.870 -0.045) 2.870 22.276 ( 0.000 2.831 -0.495) 2.874 22.367 ( 0.000 -1.448 -0.161) 1.457 22.368 ( 0.000 -1.080 -0.178) 1.094 22.409 ( 0.000 0.465 0.100) 0.476 22.413 ( 0.000 0.040 -0.356) 0.358 22.644 ( 0.000 -0.705 -0.030) 0.706 22.651 ( 0.000 -1.632 -0.784) 1.811 22.890 ( 0.000 -0.140 -0.061) 0.153 22.900 ( 0.000 -1.152 -1.044) 1.555 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.25 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 0.439 -0.952 2.158) 2.399 1.588 ( 0.234 -4.814 -0.145) 4.822 1.648 ( -1.365 -3.776 -3.315) 5.207 1.724 ( -2.975 -9.373 -6.977) 12.057 2.034 ( 3.924 0.922 -1.507) 4.304 2.059 ( 4.902 0.069 -3.809) 6.208 2.124 ( 13.329 3.599 1.615) 13.900 2.176 ( 13.188 0.681 -3.099) 13.564 2.376 ( 0.621 3.638 2.218) 4.305 2.422 ( 2.620 3.595 0.631) 4.493 2.446 ( 0.128 -1.075 6.635) 6.723 2.549 ( -2.103 -1.307 4.569) 5.197 2.612 ( 2.500 3.970 4.438) 6.458 2.660 ( 2.988 -1.082 -1.306) 3.436 2.695 ( 0.738 0.411 -1.128) 1.409 2.759 ( 1.629 -0.639 2.285) 2.878 2.785 ( -1.857 0.009 -3.475) 3.940 2.818 ( -2.616 -1.373 -0.175) 2.959 2.882 ( -0.910 2.827 -1.465) 3.311 2.904 ( -0.743 -0.619 -2.670) 2.840 2.977 ( -1.295 4.944 1.918) 5.459 3.015 ( 0.114 1.137 0.294) 1.180 3.060 ( -2.496 2.843 0.135) 3.786 3.123 ( 2.121 3.714 -1.936) 4.695 3.172 ( -1.429 -1.024 2.877) 3.372 3.199 ( -0.172 -4.259 2.033) 4.723 3.224 ( -3.407 -4.374 -1.303) 5.695 3.276 ( -2.409 -3.876 -1.245) 4.730 3.379 ( -2.219 -1.850 -0.263) 2.901 3.410 ( -6.617 -0.115 -1.167) 6.720 3.437 ( -4.272 -0.381 2.880) 5.166 3.535 ( -4.873 0.385 -6.506) 8.137 3.647 ( 5.900 2.989 1.238) 6.729 3.699 ( 5.994 5.108 -4.406) 9.024 3.800 ( 0.382 -0.666 -0.868) 1.159 3.838 ( -0.736 -0.654 -2.536) 2.721 3.867 ( 1.909 -3.482 3.282) 5.152 3.914 ( -0.793 -3.613 -0.631) 3.752 4.067 ( -3.983 0.614 2.933) 4.985 4.086 ( -2.327 -1.807 0.468) 2.983 4.115 ( -1.661 -1.738 0.310) 2.424 4.161 ( -5.363 1.582 0.066) 5.592 4.201 ( -4.039 0.229 0.371) 4.063 4.260 ( -7.473 -0.018 -5.407) 9.224 4.329 ( -1.593 9.157 5.342) 10.720 4.425 ( 0.249 6.281 1.071) 6.377 4.496 ( -0.493 -0.191 -0.992) 1.124 4.514 ( 0.641 0.109 -4.117) 4.168 4.657 ( -0.750 1.406 -1.727) 2.350 4.695 ( 1.642 0.226 -4.727) 5.009 4.790 ( -0.859 4.280 0.891) 4.455 4.819 ( 1.954 1.370 -1.143) 2.646 4.928 ( 0.597 3.189 0.809) 3.343 4.957 ( 1.315 1.989 -0.908) 2.552 5.012 ( 1.422 1.353 1.521) 2.483 5.048 ( 1.262 1.042 -1.907) 2.513 5.160 ( 0.646 0.218 1.876) 1.996 5.200 ( 1.296 -0.473 -1.427) 1.985 5.266 ( -4.470 1.520 1.990) 5.124 5.296 ( -2.637 0.403 -0.443) 2.704 5.379 ( 4.965 -1.319 2.101) 5.550 5.422 ( 5.646 -3.507 -0.543) 6.669 5.461 ( 2.923 1.018 0.704) 3.174 5.473 ( 0.609 -0.085 -0.569) 0.838 5.530 ( 0.378 -0.274 1.262) 1.345 5.536 ( -0.918 -2.562 2.244) 3.527 5.597 ( 1.853 -0.937 2.188) 3.016 5.636 ( 4.053 -3.922 0.109) 5.641 5.692 ( -0.649 -0.128 1.228) 1.395 5.715 ( -1.846 0.432 -0.727) 2.030 5.816 ( -2.411 1.348 3.911) 4.788 5.861 ( -3.118 -0.291 0.692) 3.207 5.880 ( -1.840 0.118 3.179) 3.675 5.920 ( 0.486 -2.004 2.505) 3.245 5.954 ( -0.394 0.878 1.485) 1.769 6.019 ( -0.790 -1.907 -3.393) 3.971 6.112 ( 0.856 1.160 3.260) 3.565 6.133 ( 0.787 -0.175 1.975) 2.133 6.174 ( -1.307 -0.560 2.338) 2.736 6.197 ( -0.256 -1.297 -0.101) 1.325 6.329 ( 0.045 1.566 0.791) 1.755 6.378 ( 2.039 2.444 -3.094) 4.439 6.415 ( 1.489 -0.490 -3.171) 3.537 6.431 ( 1.432 0.123 -2.321) 2.730 6.531 ( -1.251 0.403 -0.252) 1.339 6.561 ( 0.433 0.850 -3.002) 3.150 6.672 ( -0.462 4.868 0.687) 4.938 6.707 ( 0.217 2.357 -2.140) 3.191 6.782 ( 0.377 -0.821 1.374) 1.644 6.797 ( 0.620 -1.284 0.034) 1.426 6.939 ( -0.624 2.626 2.263) 3.522 6.961 ( -0.090 0.804 0.096) 0.814 7.350 ( 1.444 0.853 -0.357) 1.714 7.356 ( 1.388 0.338 -0.904) 1.690 7.446 ( -1.881 -0.466 1.067) 2.212 7.488 ( 0.463 -0.308 -2.509) 2.570 8.629 ( 5.358 1.812 2.444) 6.162 8.673 ( 5.313 -2.217 -1.449) 5.936 8.829 ( -1.497 0.054 -0.615) 1.619 8.852 ( -0.238 -0.709 -2.816) 2.913 9.040 ( -6.002 0.868 3.044) 6.785 9.107 ( -3.221 0.813 -2.975) 4.460 9.187 ( -5.194 -3.299 0.318) 6.161 9.221 ( -4.498 -4.482 -2.552) 6.844 9.400 ( 4.039 -0.724 1.577) 4.396 9.416 ( 4.792 -1.171 0.621) 4.972 9.545 ( 0.108 1.233 -0.950) 1.560 9.572 ( -0.876 -1.423 -2.630) 3.116 9.647 ( 2.510 -0.246 0.298) 2.540 9.683 ( 3.129 -1.126 -2.981) 4.466 9.969 ( -1.474 0.735 1.775) 2.421 10.006 ( -0.994 -0.280 -1.179) 1.568 10.289 ( -0.427 2.694 1.502) 3.114 10.314 ( -1.694 1.625 -0.772) 2.471 10.385 ( -3.211 -0.219 1.488) 3.545 10.406 ( -3.193 -1.137 -0.242) 3.397 10.611 ( 6.705 3.875 3.429) 8.469 10.672 ( 4.918 1.575 -1.228) 5.307 10.773 ( 3.595 -1.129 0.800) 3.852 10.821 ( 4.505 -1.970 -3.099) 5.812 11.021 ( -6.788 3.978 4.817) 9.225 11.130 ( -3.614 1.861 -5.410) 6.767 11.343 ( -1.618 -3.812 5.584) 6.952 11.432 ( -0.110 -3.005 -2.992) 4.242 11.594 ( 0.421 0.234 1.961) 2.020 11.618 ( 0.456 -0.675 -0.295) 0.866 11.715 ( -2.759 0.078 1.571) 3.176 11.739 ( -2.786 -1.584 -0.667) 3.274 12.082 ( 2.203 2.480 1.638) 3.699 12.106 ( 2.251 1.749 -0.336) 2.870 12.153 ( -0.969 0.031 0.139) 0.979 12.169 ( -0.185 -0.216 -1.280) 1.311 12.326 ( 1.188 1.058 2.255) 2.759 12.351 ( 1.738 -1.223 0.240) 2.138 12.428 ( -1.369 1.758 0.432) 2.270 12.456 ( -1.689 -0.751 -1.804) 2.583 19.193 ( -0.059 0.669 0.057) 0.674 19.212 ( 0.078 -1.015 -1.798) 2.067 19.361 ( -0.040 0.462 1.371) 1.447 19.375 ( 0.014 -0.834 -0.019) 0.835 19.973 ( 0.055 -0.217 1.609) 1.625 19.994 ( 1.122 -0.678 -0.199) 1.326 20.077 ( -1.026 0.138 1.488) 1.813 20.095 ( -1.065 -1.062 -0.178) 1.514 20.544 ( 0.952 2.592 0.794) 2.873 20.562 ( 1.949 0.977 -0.832) 2.333 20.685 ( -2.091 5.461 0.535) 5.872 20.715 ( -0.753 5.029 -2.228) 5.551 20.906 ( 0.288 -1.717 2.597) 3.126 20.927 ( 0.398 -1.904 1.817) 2.662 20.996 ( 0.110 0.623 -1.814) 1.921 21.030 ( -0.756 -3.110 -3.769) 4.945 21.259 ( 1.083 -0.041 1.252) 1.656 21.290 ( 2.114 -1.614 -1.677) 3.144 21.425 ( -0.696 -2.017 1.463) 2.587 21.441 ( -0.178 -2.130 -0.074) 2.138 22.102 ( -1.744 1.430 1.345) 2.626 22.132 ( -0.765 0.923 -1.294) 1.764 22.244 ( -1.844 3.108 1.224) 3.816 22.263 ( -0.986 1.322 -0.517) 1.729 22.366 ( 1.116 -0.863 1.249) 1.884 22.394 ( 2.865 -0.041 -0.919) 3.009 22.444 ( 2.279 -0.278 0.322) 2.319 22.467 ( 2.435 0.772 -1.719) 3.079 22.646 ( 1.588 -0.564 0.854) 1.889 22.670 ( 2.405 -1.652 -1.301) 3.194 22.848 ( -4.513 -0.312 0.218) 4.529 22.864 ( -3.788 -1.127 -1.285) 4.155 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.000 -1.824 4.626) 4.973 1.571 ( 0.000 -1.983 0.301) 2.006 1.664 ( 0.000 -10.433 -8.439) 13.419 1.670 ( -0.000 -6.186 -5.877) 8.533 2.078 ( 0.000 -0.061 -2.088) 2.088 2.109 ( 0.000 -3.239 -5.119) 6.057 2.269 ( 0.000 6.900 5.349) 8.730 2.315 ( 0.000 4.711 1.950) 5.099 2.440 ( -0.000 0.200 5.850) 5.853 2.441 ( 0.000 4.194 5.444) 6.872 2.499 ( 0.000 -0.493 1.744) 1.813 2.540 ( -0.000 6.144 -2.250) 6.543 2.602 ( 0.000 -0.444 0.261) 0.515 2.679 ( 0.001 -4.709 5.510) 7.248 2.679 ( -0.001 2.253 -2.514) 3.375 2.745 ( 0.000 2.359 -6.416) 6.836 2.772 ( 0.000 -0.562 -1.685) 1.776 2.797 ( -0.000 0.150 -6.973) 6.975 2.831 ( 0.000 3.448 4.711) 5.838 2.912 ( 0.000 0.447 -0.235) 0.505 2.989 ( -0.000 0.052 -0.344) 0.348 3.006 ( 0.000 -2.686 4.289) 5.060 3.053 ( -0.000 2.988 1.712) 3.444 3.074 ( 0.000 -2.706 -5.028) 5.710 3.200 ( 0.000 -0.647 3.039) 3.107 3.205 ( 0.000 2.796 2.647) 3.850 3.238 ( 0.000 -1.153 -0.446) 1.237 3.249 ( -0.000 -0.718 -0.082) 0.723 3.323 ( 0.000 -3.696 1.353) 3.936 3.349 ( 0.000 -4.675 2.490) 5.297 3.379 ( -0.000 -2.235 -2.617) 3.442 3.453 ( 0.000 -1.081 -8.644) 8.712 3.741 ( 0.000 4.887 4.324) 6.526 3.761 ( -0.000 0.947 2.402) 2.582 3.807 ( -0.000 -0.916 -1.761) 1.985 3.820 ( 0.000 3.875 -3.440) 5.181 3.878 ( 0.000 3.835 -0.296) 3.846 3.934 ( 0.000 0.517 -6.496) 6.517 3.978 ( -0.000 -4.232 5.285) 6.771 4.067 ( -0.000 -4.443 0.365) 4.458 4.077 ( 0.000 0.221 -2.153) 2.164 4.109 ( 0.000 -5.042 -4.010) 6.442 4.152 ( 0.000 1.640 2.393) 2.901 4.206 ( 0.000 -1.738 -1.956) 2.617 4.314 ( 0.000 10.999 7.564) 13.349 4.452 ( -0.000 8.009 2.197) 8.305 4.460 ( 0.000 1.145 -4.529) 4.672 4.520 ( 0.000 0.712 -3.697) 3.765 4.647 ( 0.000 1.284 -1.846) 2.248 4.711 ( 0.000 -2.327 -6.199) 6.621 4.776 ( 0.000 6.619 2.535) 7.088 4.839 ( 0.000 3.985 -2.628) 4.774 4.940 ( 0.000 2.110 1.157) 2.406 4.975 ( -0.000 -0.938 -0.918) 1.312 5.017 ( 0.000 0.015 3.371) 3.371 5.062 ( 0.000 -1.835 -1.037) 2.108 5.185 ( 0.000 -1.825 1.083) 2.122 5.213 ( 0.000 4.224 3.342) 5.386 5.221 ( 0.000 -2.189 -1.785) 2.824 5.275 ( -0.000 0.476 -2.073) 2.127 5.440 ( 0.000 0.315 2.756) 2.774 5.459 ( 0.000 4.259 1.721) 4.593 5.484 ( 0.000 1.031 -0.874) 1.351 5.502 ( 0.000 -1.021 -2.239) 2.461 5.545 ( 0.000 -3.408 5.775) 6.706 5.552 ( 0.000 0.083 1.770) 1.772 5.579 ( -0.000 -0.107 -0.125) 0.165 5.607 ( 0.000 -0.531 1.194) 1.307 5.722 ( 0.000 -1.830 -0.537) 1.907 5.743 ( -0.000 -2.647 -1.690) 3.140 5.771 ( -0.000 0.777 3.130) 3.225 5.808 ( 0.000 -1.919 -0.012) 1.919 5.885 ( 0.000 1.280 5.168) 5.324 5.909 ( 0.000 -2.900 4.418) 5.285 5.965 ( 0.000 -2.404 -0.742) 2.516 6.003 ( 0.000 0.491 -5.426) 5.448 6.128 ( 0.000 0.179 4.765) 4.768 6.146 ( 0.000 0.321 2.295) 2.318 6.149 ( -0.000 -0.647 2.046) 2.145 6.174 ( 0.000 -0.213 0.034) 0.216 6.345 ( 0.000 0.876 2.595) 2.739 6.416 ( -0.000 1.917 -1.254) 2.291 6.426 ( 0.000 0.925 -3.616) 3.732 6.438 ( 0.000 -0.004 -3.133) 3.133 6.514 ( 0.000 -0.978 0.038) 0.979 6.576 ( 0.000 0.671 -5.705) 5.744 6.657 ( 0.000 4.974 1.074) 5.089 6.702 ( 0.000 2.014 -2.768) 3.423 6.790 ( 0.000 0.163 1.880) 1.887 6.810 ( 0.000 -0.926 -0.185) 0.944 6.931 ( 0.000 2.623 2.866) 3.885 6.961 ( 0.000 0.466 -0.013) 0.466 7.365 ( 0.000 0.425 -0.089) 0.434 7.380 ( 0.000 0.472 -1.721) 1.785 7.419 ( 0.000 -0.449 3.100) 3.133 7.491 ( 0.000 -0.142 -3.404) 3.407 8.724 ( -0.000 1.128 1.596) 1.954 8.760 ( 0.000 -1.156 -1.963) 2.278 8.771 ( 0.000 2.608 2.715) 3.765 8.834 ( 0.000 -0.603 -3.523) 3.574 8.972 ( 0.000 -1.249 3.204) 3.439 9.064 ( 0.000 -1.148 -5.573) 5.690 9.140 ( 0.000 -3.076 0.837) 3.188 9.177 ( 0.000 -4.566 -2.644) 5.277 9.444 ( 0.000 -2.375 3.294) 4.061 9.489 ( 0.000 1.405 4.223) 4.450 9.522 ( 0.000 -1.067 -4.619) 4.741 9.572 ( 0.000 0.467 -4.700) 4.723 9.661 ( 0.000 -0.301 0.027) 0.302 9.693 ( 0.000 -1.726 -2.852) 3.334 9.969 ( 0.000 1.829 3.184) 3.672 10.011 ( 0.000 0.993 -0.083) 0.996 10.300 ( 0.000 1.502 0.823) 1.713 10.320 ( -0.000 -0.435 -1.228) 1.303 10.324 ( 0.000 0.677 0.695) 0.970 10.340 ( -0.000 -0.836 -0.653) 1.061 10.700 ( 0.000 1.708 3.626) 4.008 10.776 ( 0.000 1.823 -3.857) 4.267 10.789 ( -0.000 4.193 2.762) 5.021 10.837 ( 0.000 4.272 -1.827) 4.646 10.951 ( -0.000 -3.647 5.664) 6.736 11.091 ( 0.000 -3.084 -6.989) 7.639 11.319 ( 0.000 -0.888 6.841) 6.899 11.414 ( 0.000 -0.459 -2.256) 2.302 11.616 ( 0.000 0.073 0.964) 0.967 11.642 ( 0.000 -0.946 -1.405) 1.693 11.671 ( 0.000 -0.584 2.307) 2.380 11.699 ( 0.000 -1.761 -0.446) 1.816 12.113 ( 0.000 0.664 0.743) 0.996 12.132 ( 0.000 1.638 1.605) 2.293 12.138 ( 0.000 -0.241 -1.505) 1.524 12.161 ( 0.000 1.466 -0.907) 1.724 12.348 ( 0.000 1.160 4.133) 4.292 12.367 ( 0.000 -0.068 2.797) 2.797 12.418 ( 0.000 -0.943 -2.196) 2.390 12.428 ( 0.000 0.847 -3.368) 3.473 19.192 ( 0.000 0.601 0.122) 0.613 19.213 ( 0.000 -0.933 -1.880) 2.098 19.360 ( 0.000 0.422 1.427) 1.488 19.375 ( 0.000 -0.787 -0.025) 0.788 19.974 ( 0.000 -0.227 1.853) 1.867 20.009 ( 0.000 -0.793 -1.318) 1.538 20.063 ( 0.000 -0.256 2.160) 2.175 20.083 ( 0.000 -0.391 0.174) 0.428 20.556 ( 0.000 2.825 0.510) 2.871 20.588 ( 0.000 0.060 -2.570) 2.570 20.657 ( -0.000 4.848 2.055) 5.265 20.706 ( 0.000 4.666 -2.713) 5.397 20.907 ( 0.000 -2.341 5.142) 5.650 20.934 ( 0.000 1.067 3.318) 3.486 21.006 ( 0.000 0.316 -3.768) 3.781 21.012 ( 0.000 -2.994 -5.172) 5.977 21.272 ( 0.000 -0.855 1.814) 2.005 21.315 ( 0.000 -2.224 -2.318) 3.212 21.416 ( 0.000 -1.745 2.007) 2.659 21.438 ( 0.000 -1.500 -0.230) 1.517 22.084 ( 0.000 1.189 1.246) 1.722 22.122 ( 0.000 0.685 -2.400) 2.495 22.227 ( 0.000 3.220 2.106) 3.848 22.253 ( 0.000 0.721 -0.421) 0.835 22.385 ( 0.000 -0.777 2.502) 2.620 22.448 ( -0.000 0.944 0.478) 1.058 22.458 ( 0.000 -0.024 -3.605) 3.605 22.460 ( -0.000 -0.181 -0.625) 0.650 22.692 ( 0.000 0.891 1.067) 1.390 22.729 ( -0.000 -2.671 -2.369) 3.570 22.765 ( 0.000 -0.187 1.981) 1.990 22.806 ( 0.000 -1.291 -1.970) 2.356 =================== 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 3/30240 10.0 1038.848 802.064 583.945 0.000 0.000 0.000 3/30240 20.0 94.576 91.133 94.790 0.000 0.000 0.000 3/30240 30.0 29.735 30.090 32.961 0.000 0.000 0.000 3/30240 40.0 14.644 15.063 16.477 0.000 0.000 0.000 3/30240 50.0 9.021 9.356 10.161 0.000 0.000 0.000 3/30240 60.0 6.328 6.600 7.122 0.000 0.000 0.000 3/30240 70.0 4.817 5.046 5.417 0.000 0.000 0.000 3/30240 80.0 3.873 4.070 4.353 0.000 0.000 0.000 3/30240 90.0 3.234 3.408 3.635 0.000 0.000 0.000 3/30240 100.0 2.777 2.933 3.121 0.000 0.000 0.000 3/30240 110.0 2.435 2.576 2.736 0.000 0.000 0.000 3/30240 120.0 2.170 2.299 2.438 0.000 0.000 0.000 3/30240 130.0 1.959 2.078 2.201 0.000 0.000 0.000 3/30240 140.0 1.787 1.897 2.008 0.000 0.000 0.000 3/30240 150.0 1.644 1.747 1.847 0.000 0.000 0.000 3/30240 160.0 1.523 1.621 1.712 0.000 0.000 0.000 3/30240 170.0 1.419 1.512 1.596 0.000 0.000 0.000 3/30240 180.0 1.330 1.418 1.495 0.000 0.000 0.000 3/30240 190.0 1.251 1.336 1.408 0.000 0.000 0.000 3/30240 200.0 1.182 1.264 1.330 0.000 0.000 0.000 3/30240 210.0 1.121 1.200 1.262 0.000 0.000 0.000 3/30240 220.0 1.065 1.142 1.200 0.000 0.000 0.000 3/30240 230.0 1.016 1.091 1.145 0.000 0.000 0.000 3/30240 240.0 0.971 1.044 1.094 0.000 0.000 0.000 3/30240 250.0 0.930 1.001 1.048 0.000 0.000 0.000 3/30240 260.0 0.892 0.962 1.007 0.000 0.000 0.000 3/30240 270.0 0.858 0.926 0.968 0.000 0.000 0.000 3/30240 280.0 0.826 0.892 0.933 0.000 0.000 0.000 3/30240 290.0 0.797 0.862 0.900 0.000 0.000 0.000 3/30240 300.0 0.769 0.833 0.869 0.000 0.000 0.000 3/30240 310.0 0.744 0.806 0.841 0.000 0.000 0.000 3/30240 320.0 0.720 0.782 0.814 0.000 0.000 0.000 3/30240 330.0 0.698 0.758 0.789 0.000 0.000 0.000 3/30240 340.0 0.677 0.736 0.766 0.000 0.000 0.000 3/30240 350.0 0.657 0.716 0.744 0.000 0.000 0.000 3/30240 360.0 0.639 0.696 0.724 0.000 0.000 0.000 3/30240 370.0 0.621 0.678 0.704 0.000 0.000 0.000 3/30240 380.0 0.605 0.660 0.686 0.000 0.000 0.000 3/30240 390.0 0.589 0.644 0.668 0.000 0.000 0.000 3/30240 400.0 0.575 0.628 0.651 0.000 0.000 0.000 3/30240 410.0 0.560 0.613 0.636 0.000 0.000 0.000 3/30240 420.0 0.547 0.599 0.621 0.000 0.000 0.000 3/30240 430.0 0.534 0.586 0.606 0.000 0.000 0.000 3/30240 440.0 0.522 0.573 0.593 0.000 0.000 0.000 3/30240 450.0 0.511 0.560 0.580 0.000 0.000 0.000 3/30240 460.0 0.499 0.548 0.567 0.000 0.000 0.000 3/30240 470.0 0.489 0.537 0.555 0.000 0.000 0.000 3/30240 480.0 0.479 0.526 0.544 0.000 0.000 0.000 3/30240 490.0 0.469 0.516 0.533 0.000 0.000 0.000 3/30240 500.0 0.460 0.506 0.522 0.000 0.000 0.000 3/30240 510.0 0.451 0.496 0.512 0.000 0.000 0.000 3/30240 520.0 0.442 0.487 0.502 0.000 0.000 0.000 3/30240 530.0 0.434 0.478 0.493 0.000 0.000 0.000 3/30240 540.0 0.426 0.469 0.484 0.000 0.000 0.000 3/30240 550.0 0.418 0.461 0.475 0.000 0.000 0.000 3/30240 560.0 0.411 0.453 0.467 0.000 0.000 0.000 3/30240 570.0 0.403 0.445 0.459 0.000 0.000 0.000 3/30240 580.0 0.396 0.438 0.451 0.000 0.000 0.000 3/30240 590.0 0.390 0.430 0.443 0.000 0.000 0.000 3/30240 600.0 0.383 0.423 0.436 0.000 0.000 0.000 3/30240 610.0 0.377 0.417 0.429 0.000 0.000 0.000 3/30240 620.0 0.371 0.410 0.422 0.000 0.000 0.000 3/30240 630.0 0.365 0.404 0.416 0.000 0.000 0.000 3/30240 640.0 0.359 0.398 0.409 0.000 0.000 0.000 3/30240 650.0 0.354 0.392 0.403 0.000 0.000 0.000 3/30240 660.0 0.349 0.386 0.397 0.000 0.000 0.000 3/30240 670.0 0.343 0.380 0.391 0.000 0.000 0.000 3/30240 680.0 0.338 0.375 0.385 0.000 0.000 0.000 3/30240 690.0 0.334 0.369 0.380 0.000 0.000 0.000 3/30240 700.0 0.329 0.364 0.374 0.000 0.000 0.000 3/30240 710.0 0.324 0.359 0.369 0.000 0.000 0.000 3/30240 720.0 0.320 0.354 0.364 0.000 0.000 0.000 3/30240 730.0 0.315 0.350 0.359 0.000 0.000 0.000 3/30240 740.0 0.311 0.345 0.354 0.000 0.000 0.000 3/30240 750.0 0.307 0.340 0.350 0.000 0.000 0.000 3/30240 760.0 0.303 0.336 0.345 0.000 0.000 0.000 3/30240 770.0 0.299 0.332 0.341 0.000 0.000 0.000 3/30240 780.0 0.295 0.328 0.336 0.000 0.000 0.000 3/30240 790.0 0.292 0.323 0.332 0.000 0.000 0.000 3/30240 800.0 0.288 0.320 0.328 0.000 0.000 0.000 3/30240 810.0 0.284 0.316 0.324 0.000 0.000 0.000 3/30240 820.0 0.281 0.312 0.320 0.000 0.000 0.000 3/30240 830.0 0.278 0.308 0.316 0.000 0.000 0.000 3/30240 840.0 0.274 0.305 0.313 0.000 0.000 0.000 3/30240 850.0 0.271 0.301 0.309 0.000 0.000 0.000 3/30240 860.0 0.268 0.298 0.305 0.000 0.000 0.000 3/30240 870.0 0.265 0.294 0.302 0.000 0.000 0.000 3/30240 880.0 0.262 0.291 0.299 0.000 0.000 0.000 3/30240 890.0 0.259 0.288 0.295 0.000 0.000 0.000 3/30240 900.0 0.256 0.285 0.292 0.000 0.000 0.000 3/30240 910.0 0.253 0.281 0.289 0.000 0.000 0.000 3/30240 920.0 0.251 0.278 0.286 0.000 0.000 0.000 3/30240 930.0 0.248 0.276 0.283 0.000 0.000 0.000 3/30240 940.0 0.245 0.273 0.280 0.000 0.000 0.000 3/30240 950.0 0.243 0.270 0.277 0.000 0.000 0.000 3/30240 960.0 0.240 0.267 0.274 0.000 0.000 0.000 3/30240 970.0 0.238 0.264 0.271 0.000 0.000 0.000 3/30240 980.0 0.235 0.262 0.268 0.000 0.000 0.000 3/30240 990.0 0.233 0.259 0.266 0.000 0.000 0.000 3/30240 1000.0 0.231 0.257 0.263 0.000 0.000 0.000 3/30240 Thermal conductivity related properties were written into "kappa-m495.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 13:46:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|