----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:29:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.139752870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.139752870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.139752870000001 Atomic positions (fractional): *1 Sn 0.76472721825585 0.76472721825585 0.76472721825585 118.710 2 Sn 0.23527278174415 0.26472721825585 0.73527278174415 118.710 3 Sn 0.26472721825585 0.73527278174415 0.23527278174415 118.710 4 Sn 0.73527278174415 0.23527278174415 0.26472721825585 118.710 *5 Hg 0.32214167893650 0.09647840342838 0.08025029924642 200.590 *6 Hg 0.06180782675884 0.50040920736428 0.74829206987638 200.590 7 Hg 0.43819217324116 0.49959079263572 0.24829206987638 200.590 8 Hg 0.93819217324116 0.00040920736428 0.75170793012362 200.590 *9 Hg 0.54166159970459 0.45833840029541 0.95833840029541 200.590 10 Hg 0.67785832106350 0.59647840342838 0.41974970075358 200.590 11 Hg 0.58025029924642 0.17785832106350 0.90352159657162 200.590 12 Hg 0.04166159970459 0.04166159970459 0.04166159970459 200.590 13 Hg 0.17785832106350 0.90352159657162 0.58025029924642 200.590 14 Hg 0.25170793012362 0.56180782675884 0.99959079263572 200.590 15 Hg 0.90352159657162 0.58025029924642 0.17785832106350 200.590 16 Hg 0.24829206987638 0.43819217324116 0.49959079263572 200.590 17 Hg 0.75170793012362 0.93819217324116 0.00040920736428 200.590 18 Hg 0.50040920736428 0.74829206987638 0.06180782675884 200.590 19 Hg 0.59647840342838 0.41974970075358 0.67785832106350 200.590 20 Hg 0.09647840342838 0.08025029924642 0.32214167893650 200.590 21 Hg 0.82214167893650 0.40352159657162 0.91974970075358 200.590 22 Hg 0.91974970075358 0.82214167893650 0.40352159657162 200.590 23 Hg 0.49959079263572 0.24829206987638 0.43819217324116 200.590 24 Hg 0.40352159657162 0.91974970075358 0.82214167893650 200.590 25 Hg 0.45833840029541 0.95833840029541 0.54166159970459 200.590 26 Hg 0.41974970075358 0.67785832106350 0.59647840342838 200.590 27 Hg 0.08025029924642 0.32214167893650 0.09647840342838 200.590 28 Hg 0.00040920736428 0.75170793012362 0.93819217324116 200.590 29 Hg 0.56180782675884 0.99959079263572 0.25170793012362 200.590 30 Hg 0.95833840029541 0.54166159970459 0.45833840029541 200.590 31 Hg 0.74829206987638 0.06180782675884 0.50040920736428 200.590 32 Hg 0.99959079263572 0.25170793012362 0.56180782675884 200.590 *33 As 0.96597064968528 0.46597064968528 0.03402935031472 74.922 34 As 0.53402935031472 0.53402935031472 0.53402935031472 74.922 *35 As 0.06808542292171 0.43191457707829 0.56808542292171 74.922 *36 As 0.07222563993459 0.57222563993459 0.92777436006541 74.922 *37 As 0.84879042763656 0.65120957236344 0.34879042763656 74.922 38 As 0.65120957236344 0.34879042763656 0.84879042763656 74.922 39 As 0.03402935031472 0.96597064968528 0.46597064968528 74.922 40 As 0.42777436006541 0.42777436006541 0.42777436006541 74.922 41 As 0.15120957236344 0.15120957236344 0.15120957236344 74.922 42 As 0.56808542292171 0.06808542292171 0.43191457707829 74.922 43 As 0.57222563993459 0.92777436006541 0.07222563993459 74.922 44 As 0.92777436006541 0.07222563993459 0.57222563993459 74.922 45 As 0.43191457707829 0.56808542292171 0.06808542292171 74.922 46 As 0.34879042763656 0.84879042763656 0.65120957236344 74.922 47 As 0.93191457707829 0.93191457707829 0.93191457707829 74.922 48 As 0.46597064968528 0.03402935031472 0.96597064968528 74.922 *49 I 0.51215499105585 0.73183799597919 0.31628664598975 126.904 *50 I 0.79633034802162 0.18794391615835 0.04987442815472 126.904 51 I 0.70366965197838 0.81205608384165 0.54987442815472 126.904 52 I 0.81628664598975 0.98784500894415 0.26816200402081 126.904 53 I 0.68794391615835 0.45012557184528 0.20366965197838 126.904 54 I 0.18371335401025 0.48784500894415 0.23183799597919 126.904 55 I 0.54987442815472 0.70366965197838 0.81205608384165 126.904 56 I 0.45012557184528 0.20366965197838 0.68794391615835 126.904 57 I 0.76816200402081 0.68371335401025 0.01215499105585 126.904 58 I 0.23183799597919 0.18371335401025 0.48784500894415 126.904 59 I 0.48784500894415 0.23183799597919 0.18371335401025 126.904 60 I 0.29633034802162 0.31205608384165 0.95012557184528 126.904 61 I 0.31205608384165 0.95012557184528 0.29633034802162 126.904 62 I 0.68371335401025 0.01215499105585 0.76816200402081 126.904 63 I 0.04987442815472 0.79633034802162 0.18794391615835 126.904 64 I 0.95012557184528 0.29633034802162 0.31205608384165 126.904 65 I 0.01215499105585 0.76816200402081 0.68371335401025 126.904 66 I 0.73183799597919 0.31628664598975 0.51215499105585 126.904 67 I 0.18794391615835 0.04987442815472 0.79633034802162 126.904 68 I 0.26816200402081 0.81628664598975 0.98784500894415 126.904 69 I 0.20366965197838 0.68794391615835 0.45012557184528 126.904 70 I 0.81205608384165 0.54987442815472 0.70366965197838 126.904 71 I 0.31628664598975 0.51215499105585 0.73183799597919 126.904 72 I 0.98784500894415 0.26816200402081 0.81628664598975 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.139752870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.139752870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.139752870000001 Atomic positions (fractional): *1 Sn 0.76472721825585 0.76472721825585 0.76472721825585 118.710 > 1 2 Sn 0.23527278174415 0.26472721825585 0.73527278174415 118.710 > 2 3 Sn 0.26472721825585 0.73527278174415 0.23527278174415 118.710 > 3 4 Sn 0.73527278174415 0.23527278174415 0.26472721825585 118.710 > 4 *5 Hg 0.32214167893650 0.09647840342838 0.08025029924642 200.590 > 5 *6 Hg 0.06180782675884 0.50040920736428 0.74829206987638 200.590 > 6 7 Hg 0.43819217324116 0.49959079263572 0.24829206987638 200.590 > 7 8 Hg 0.93819217324116 0.00040920736428 0.75170793012362 200.590 > 8 *9 Hg 0.54166159970459 0.45833840029541 0.95833840029541 200.590 > 9 10 Hg 0.67785832106350 0.59647840342838 0.41974970075358 200.590 > 10 11 Hg 0.58025029924642 0.17785832106350 0.90352159657162 200.590 > 11 12 Hg 0.04166159970459 0.04166159970459 0.04166159970459 200.590 > 12 13 Hg 0.17785832106350 0.90352159657162 0.58025029924642 200.590 > 13 14 Hg 0.25170793012362 0.56180782675884 0.99959079263572 200.590 > 14 15 Hg 0.90352159657162 0.58025029924642 0.17785832106350 200.590 > 15 16 Hg 0.24829206987638 0.43819217324116 0.49959079263572 200.590 > 16 17 Hg 0.75170793012362 0.93819217324116 0.00040920736428 200.590 > 17 18 Hg 0.50040920736428 0.74829206987638 0.06180782675884 200.590 > 18 19 Hg 0.59647840342838 0.41974970075358 0.67785832106350 200.590 > 19 20 Hg 0.09647840342838 0.08025029924642 0.32214167893650 200.590 > 20 21 Hg 0.82214167893650 0.40352159657162 0.91974970075358 200.590 > 21 22 Hg 0.91974970075358 0.82214167893650 0.40352159657162 200.590 > 22 23 Hg 0.49959079263572 0.24829206987638 0.43819217324116 200.590 > 23 24 Hg 0.40352159657162 0.91974970075358 0.82214167893650 200.590 > 24 25 Hg 0.45833840029541 0.95833840029541 0.54166159970459 200.590 > 25 26 Hg 0.41974970075358 0.67785832106350 0.59647840342838 200.590 > 26 27 Hg 0.08025029924642 0.32214167893650 0.09647840342838 200.590 > 27 28 Hg 0.00040920736428 0.75170793012362 0.93819217324116 200.590 > 28 29 Hg 0.56180782675884 0.99959079263572 0.25170793012362 200.590 > 29 30 Hg 0.95833840029541 0.54166159970459 0.45833840029541 200.590 > 30 31 Hg 0.74829206987638 0.06180782675884 0.50040920736428 200.590 > 31 32 Hg 0.99959079263572 0.25170793012362 0.56180782675884 200.590 > 32 *33 As 0.96597064968528 0.46597064968528 0.03402935031472 74.922 > 33 34 As 0.53402935031472 0.53402935031472 0.53402935031472 74.922 > 34 *35 As 0.06808542292171 0.43191457707829 0.56808542292171 74.922 > 35 *36 As 0.07222563993459 0.57222563993459 0.92777436006541 74.922 > 36 *37 As 0.84879042763656 0.65120957236344 0.34879042763656 74.922 > 37 38 As 0.65120957236344 0.34879042763656 0.84879042763656 74.922 > 38 39 As 0.03402935031472 0.96597064968528 0.46597064968528 74.922 > 39 40 As 0.42777436006541 0.42777436006541 0.42777436006541 74.922 > 40 41 As 0.15120957236344 0.15120957236344 0.15120957236344 74.922 > 41 42 As 0.56808542292171 0.06808542292171 0.43191457707829 74.922 > 42 43 As 0.57222563993459 0.92777436006541 0.07222563993459 74.922 > 43 44 As 0.92777436006541 0.07222563993459 0.57222563993459 74.922 > 44 45 As 0.43191457707829 0.56808542292171 0.06808542292171 74.922 > 45 46 As 0.34879042763656 0.84879042763656 0.65120957236344 74.922 > 46 47 As 0.93191457707829 0.93191457707829 0.93191457707829 74.922 > 47 48 As 0.46597064968528 0.03402935031472 0.96597064968528 74.922 > 48 *49 I 0.51215499105585 0.73183799597919 0.31628664598975 126.904 > 49 *50 I 0.79633034802162 0.18794391615835 0.04987442815472 126.904 > 50 51 I 0.70366965197838 0.81205608384165 0.54987442815472 126.904 > 51 52 I 0.81628664598975 0.98784500894415 0.26816200402081 126.904 > 52 53 I 0.68794391615835 0.45012557184528 0.20366965197838 126.904 > 53 54 I 0.18371335401025 0.48784500894415 0.23183799597919 126.904 > 54 55 I 0.54987442815472 0.70366965197838 0.81205608384165 126.904 > 55 56 I 0.45012557184528 0.20366965197838 0.68794391615835 126.904 > 56 57 I 0.76816200402081 0.68371335401025 0.01215499105585 126.904 > 57 58 I 0.23183799597919 0.18371335401025 0.48784500894415 126.904 > 58 59 I 0.48784500894415 0.23183799597919 0.18371335401025 126.904 > 59 60 I 0.29633034802162 0.31205608384165 0.95012557184528 126.904 > 60 61 I 0.31205608384165 0.95012557184528 0.29633034802162 126.904 > 61 62 I 0.68371335401025 0.01215499105585 0.76816200402081 126.904 > 62 63 I 0.04987442815472 0.79633034802162 0.18794391615835 126.904 > 63 64 I 0.95012557184528 0.29633034802162 0.31205608384165 126.904 > 64 65 I 0.01215499105585 0.76816200402081 0.68371335401025 126.904 > 65 66 I 0.73183799597919 0.31628664598975 0.51215499105585 126.904 > 66 67 I 0.18794391615835 0.04987442815472 0.79633034802162 126.904 > 67 68 I 0.26816200402081 0.81628664598975 0.98784500894415 126.904 > 68 69 I 0.20366965197838 0.68794391615835 0.45012557184528 126.904 > 69 70 I 0.81205608384165 0.54987442815472 0.70366965197838 126.904 > 70 71 I 0.31628664598975 0.51215499105585 0.73183799597919 126.904 > 71 72 I 0.98784500894415 0.26816200402081 0.81628664598975 126.904 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.139752870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.139752870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.139752870000001 Atomic positions (fractional): *1 Sn 0.76472721825585 0.76472721825585 0.76472721825585 118.710 > 1 2 Sn 0.23527278174415 0.26472721825585 0.73527278174415 118.710 > 2 3 Sn 0.26472721825585 0.73527278174415 0.23527278174415 118.710 > 3 4 Sn 0.73527278174415 0.23527278174415 0.26472721825585 118.710 > 4 *5 Hg 0.32214167893650 0.09647840342838 0.08025029924642 200.590 > 5 *6 Hg 0.06180782675884 0.50040920736428 0.74829206987638 200.590 > 6 7 Hg 0.43819217324116 0.49959079263572 0.24829206987638 200.590 > 7 8 Hg 0.93819217324116 0.00040920736428 0.75170793012362 200.590 > 8 *9 Hg 0.54166159970459 0.45833840029541 0.95833840029541 200.590 > 9 10 Hg 0.67785832106350 0.59647840342838 0.41974970075358 200.590 > 10 11 Hg 0.58025029924642 0.17785832106350 0.90352159657162 200.590 > 11 12 Hg 0.04166159970459 0.04166159970459 0.04166159970459 200.590 > 12 13 Hg 0.17785832106350 0.90352159657162 0.58025029924642 200.590 > 13 14 Hg 0.25170793012362 0.56180782675884 0.99959079263572 200.590 > 14 15 Hg 0.90352159657162 0.58025029924642 0.17785832106350 200.590 > 15 16 Hg 0.24829206987638 0.43819217324116 0.49959079263572 200.590 > 16 17 Hg 0.75170793012362 0.93819217324116 0.00040920736428 200.590 > 17 18 Hg 0.50040920736428 0.74829206987638 0.06180782675884 200.590 > 18 19 Hg 0.59647840342838 0.41974970075358 0.67785832106350 200.590 > 19 20 Hg 0.09647840342838 0.08025029924642 0.32214167893650 200.590 > 20 21 Hg 0.82214167893650 0.40352159657162 0.91974970075358 200.590 > 21 22 Hg 0.91974970075358 0.82214167893650 0.40352159657162 200.590 > 22 23 Hg 0.49959079263572 0.24829206987638 0.43819217324116 200.590 > 23 24 Hg 0.40352159657162 0.91974970075358 0.82214167893650 200.590 > 24 25 Hg 0.45833840029541 0.95833840029541 0.54166159970459 200.590 > 25 26 Hg 0.41974970075358 0.67785832106350 0.59647840342838 200.590 > 26 27 Hg 0.08025029924642 0.32214167893650 0.09647840342838 200.590 > 27 28 Hg 0.00040920736428 0.75170793012362 0.93819217324116 200.590 > 28 29 Hg 0.56180782675884 0.99959079263572 0.25170793012362 200.590 > 29 30 Hg 0.95833840029541 0.54166159970459 0.45833840029541 200.590 > 30 31 Hg 0.74829206987638 0.06180782675884 0.50040920736428 200.590 > 31 32 Hg 0.99959079263572 0.25170793012362 0.56180782675884 200.590 > 32 *33 As 0.96597064968528 0.46597064968528 0.03402935031472 74.922 > 33 34 As 0.53402935031472 0.53402935031472 0.53402935031472 74.922 > 34 *35 As 0.06808542292171 0.43191457707829 0.56808542292171 74.922 > 35 *36 As 0.07222563993459 0.57222563993459 0.92777436006541 74.922 > 36 *37 As 0.84879042763656 0.65120957236344 0.34879042763656 74.922 > 37 38 As 0.65120957236344 0.34879042763656 0.84879042763656 74.922 > 38 39 As 0.03402935031472 0.96597064968528 0.46597064968528 74.922 > 39 40 As 0.42777436006541 0.42777436006541 0.42777436006541 74.922 > 40 41 As 0.15120957236344 0.15120957236344 0.15120957236344 74.922 > 41 42 As 0.56808542292171 0.06808542292171 0.43191457707829 74.922 > 42 43 As 0.57222563993459 0.92777436006541 0.07222563993459 74.922 > 43 44 As 0.92777436006541 0.07222563993459 0.57222563993459 74.922 > 44 45 As 0.43191457707829 0.56808542292171 0.06808542292171 74.922 > 45 46 As 0.34879042763656 0.84879042763656 0.65120957236344 74.922 > 46 47 As 0.93191457707829 0.93191457707829 0.93191457707829 74.922 > 47 48 As 0.46597064968528 0.03402935031472 0.96597064968528 74.922 > 48 *49 I 0.51215499105585 0.73183799597919 0.31628664598975 126.904 > 49 *50 I 0.79633034802162 0.18794391615835 0.04987442815472 126.904 > 50 51 I 0.70366965197838 0.81205608384165 0.54987442815472 126.904 > 51 52 I 0.81628664598975 0.98784500894415 0.26816200402081 126.904 > 52 53 I 0.68794391615835 0.45012557184528 0.20366965197838 126.904 > 53 54 I 0.18371335401025 0.48784500894415 0.23183799597919 126.904 > 54 55 I 0.54987442815472 0.70366965197838 0.81205608384165 126.904 > 55 56 I 0.45012557184528 0.20366965197838 0.68794391615835 126.904 > 56 57 I 0.76816200402081 0.68371335401025 0.01215499105585 126.904 > 57 58 I 0.23183799597919 0.18371335401025 0.48784500894415 126.904 > 58 59 I 0.48784500894415 0.23183799597919 0.18371335401025 126.904 > 59 60 I 0.29633034802162 0.31205608384165 0.95012557184528 126.904 > 60 61 I 0.31205608384165 0.95012557184528 0.29633034802162 126.904 > 61 62 I 0.68371335401025 0.01215499105585 0.76816200402081 126.904 > 62 63 I 0.04987442815472 0.79633034802162 0.18794391615835 126.904 > 63 64 I 0.95012557184528 0.29633034802162 0.31205608384165 126.904 > 64 65 I 0.01215499105585 0.76816200402081 0.68371335401025 126.904 > 65 66 I 0.73183799597919 0.31628664598975 0.51215499105585 126.904 > 66 67 I 0.18794391615835 0.04987442815472 0.79633034802162 126.904 > 67 68 I 0.26816200402081 0.81628664598975 0.98784500894415 126.904 > 68 69 I 0.20366965197838 0.68794391615835 0.45012557184528 126.904 > 69 70 I 0.81205608384165 0.54987442815472 0.70366965197838 126.904 > 70 71 I 0.31628664598975 0.51215499105585 0.73183799597919 126.904 > 71 72 I 0.98784500894415 0.26816200402081 0.81628664598975 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8016647 0.0000000 0.0000000 0.0000000 10.8016647 0.0000000 0.0000000 0.0000000 10.8016647 -------------------------- Born effective charges -------------------------- 1 Sn 3.7421563 -0.4088948 -0.1417740 -0.1417740 3.7421563 -0.4088948 -0.4088948 -0.1417740 3.7421563 2 Sn 3.7421563 0.4088948 -0.1417740 0.1417740 3.7421563 0.4088948 -0.4088948 0.1417740 3.7421563 3 Sn 3.7421563 0.4088948 0.1417740 0.1417740 3.7421563 -0.4088948 0.4088948 -0.1417740 3.7421563 4 Sn 3.7421563 -0.4088948 0.1417740 -0.1417740 3.7421563 0.4088948 0.4088948 0.1417740 3.7421563 5 Hg 2.7219935 -0.0957272 -0.3600886 -0.1738666 1.5634636 -0.0187268 -0.3155354 0.2193134 1.6622250 6 Hg 1.5499520 -0.0163046 -0.0452009 0.0546409 1.3769576 0.5461728 -0.2730512 0.4455409 2.3769514 7 Hg 1.5499520 -0.0163046 0.0452009 0.0546409 1.3769576 -0.5461728 0.2730512 -0.4455409 2.3769514 8 Hg 1.5499520 0.0163046 -0.0452009 -0.0546409 1.3769576 -0.5461728 -0.2730512 -0.4455409 2.3769514 9 Hg 1.1880188 -0.6299508 -0.6035649 -0.6035649 1.1880188 0.6299508 -0.6299508 0.6035649 1.1880188 10 Hg 2.7219935 0.0957272 -0.3600886 0.1738666 1.5634636 0.0187268 -0.3155354 -0.2193134 1.6622250 11 Hg 1.6622250 0.3155354 -0.2193134 0.3600886 2.7219935 -0.0957272 0.0187268 -0.1738666 1.5634636 12 Hg 1.1880188 0.6299508 0.6035649 0.6035649 1.1880188 0.6299508 0.6299508 0.6035649 1.1880188 13 Hg 2.7219935 -0.0957272 0.3600886 -0.1738666 1.5634636 0.0187268 0.3155354 -0.2193134 1.6622250 14 Hg 2.3769514 0.2730512 0.4455409 0.0452009 1.5499520 0.0163046 0.5461728 -0.0546409 1.3769576 15 Hg 1.5634636 0.0187268 -0.1738666 -0.2193134 1.6622250 0.3155354 -0.0957272 0.3600886 2.7219935 16 Hg 2.3769514 0.2730512 -0.4455409 0.0452009 1.5499520 -0.0163046 -0.5461728 0.0546409 1.3769576 17 Hg 2.3769514 -0.2730512 -0.4455409 -0.0452009 1.5499520 0.0163046 -0.5461728 -0.0546409 1.3769576 18 Hg 1.3769576 0.5461728 0.0546409 0.4455409 2.3769514 -0.2730512 -0.0163046 -0.0452009 1.5499520 19 Hg 1.5634636 0.0187268 0.1738666 -0.2193134 1.6622250 -0.3155354 0.0957272 -0.3600886 2.7219935 20 Hg 1.5634636 -0.0187268 -0.1738666 0.2193134 1.6622250 -0.3155354 -0.0957272 -0.3600886 2.7219935 21 Hg 2.7219935 0.0957272 0.3600886 0.1738666 1.5634636 -0.0187268 0.3155354 0.2193134 1.6622250 22 Hg 1.6622250 0.3155354 0.2193134 0.3600886 2.7219935 0.0957272 -0.0187268 0.1738666 1.5634636 23 Hg 1.3769576 -0.5461728 0.0546409 -0.4455409 2.3769514 0.2730512 -0.0163046 0.0452009 1.5499520 24 Hg 1.5634636 -0.0187268 0.1738666 0.2193134 1.6622250 0.3155354 0.0957272 0.3600886 2.7219935 25 Hg 1.1880188 0.6299508 -0.6035649 0.6035649 1.1880188 -0.6299508 -0.6299508 -0.6035649 1.1880188 26 Hg 1.6622250 -0.3155354 -0.2193134 -0.3600886 2.7219935 0.0957272 0.0187268 0.1738666 1.5634636 27 Hg 1.6622250 -0.3155354 0.2193134 -0.3600886 2.7219935 -0.0957272 -0.0187268 -0.1738666 1.5634636 28 Hg 1.3769576 -0.5461728 -0.0546409 -0.4455409 2.3769514 -0.2730512 0.0163046 -0.0452009 1.5499520 29 Hg 1.5499520 0.0163046 0.0452009 -0.0546409 1.3769576 0.5461728 0.2730512 0.4455409 2.3769514 30 Hg 1.1880188 -0.6299508 0.6035649 -0.6035649 1.1880188 -0.6299508 0.6299508 -0.6035649 1.1880188 31 Hg 2.3769514 -0.2730512 0.4455409 -0.0452009 1.5499520 -0.0163046 0.5461728 0.0546409 1.3769576 32 Hg 1.3769576 0.5461728 -0.0546409 0.4455409 2.3769514 0.2730512 0.0163046 0.0452009 1.5499520 33 As -0.4927891 0.2289644 -0.1944692 0.1944692 -0.4927891 -0.2289644 -0.2289644 -0.1944692 -0.4927891 34 As -0.4927891 0.2289644 0.1944692 0.1944692 -0.4927891 0.2289644 0.2289644 0.1944692 -0.4927891 35 As -0.6356869 0.1078550 -0.0640903 0.0640903 -0.6356869 0.1078550 -0.1078550 0.0640903 -0.6356869 36 As -0.4995521 0.4263936 -0.2284219 0.2284219 -0.4995521 -0.4263936 -0.4263936 -0.2284219 -0.4995521 37 As -0.7998358 0.1598376 -0.1452467 0.1452467 -0.7998358 0.1598376 -0.1598376 0.1452467 -0.7998358 38 As -0.7998358 0.1598376 0.1452467 0.1452467 -0.7998358 -0.1598376 0.1598376 -0.1452467 -0.7998358 39 As -0.4927891 -0.2289644 -0.1944692 -0.1944692 -0.4927891 0.2289644 -0.2289644 0.1944692 -0.4927891 40 As -0.4995521 0.4263936 0.2284219 0.2284219 -0.4995521 0.4263936 0.4263936 0.2284219 -0.4995521 41 As -0.7998358 -0.1598376 -0.1452467 -0.1452467 -0.7998358 -0.1598376 -0.1598376 -0.1452467 -0.7998358 42 As -0.6356869 -0.1078550 0.0640903 -0.0640903 -0.6356869 0.1078550 0.1078550 0.0640903 -0.6356869 43 As -0.4995521 -0.4263936 0.2284219 -0.2284219 -0.4995521 -0.4263936 0.4263936 -0.2284219 -0.4995521 44 As -0.4995521 -0.4263936 -0.2284219 -0.2284219 -0.4995521 0.4263936 -0.4263936 0.2284219 -0.4995521 45 As -0.6356869 0.1078550 0.0640903 0.0640903 -0.6356869 -0.1078550 0.1078550 -0.0640903 -0.6356869 46 As -0.7998358 -0.1598376 0.1452467 -0.1452467 -0.7998358 0.1598376 0.1598376 0.1452467 -0.7998358 47 As -0.6356869 -0.1078550 -0.0640903 -0.0640903 -0.6356869 -0.1078550 -0.1078550 -0.0640903 -0.6356869 48 As -0.4927891 -0.2289644 0.1944692 -0.1944692 -0.4927891 -0.2289644 0.2289644 -0.1944692 -0.4927891 49 I -2.2066836 0.1790172 -0.7514440 0.2956116 -2.4879011 0.5279393 -0.8553310 0.4034361 -2.4887688 50 I -1.4213147 0.2927133 0.0992099 0.2305262 -2.1627616 -0.2336798 -0.0272932 -0.0852877 -2.9864243 51 I -1.4213147 0.2927133 -0.0992099 0.2305262 -2.1627616 0.2336798 0.0272932 0.0852877 -2.9864243 52 I -2.4887688 0.8553310 -0.4034361 0.7514440 -2.2066836 0.1790172 -0.5279393 0.2956116 -2.4879011 53 I -2.1627616 0.2336798 -0.2305262 0.0852877 -2.9864243 -0.0272932 -0.2927133 0.0992099 -1.4213147 54 I -2.4887688 -0.8553310 -0.4034361 -0.7514440 -2.2066836 -0.1790172 -0.5279393 -0.2956116 -2.4879011 55 I -2.9864243 0.0272932 0.0852877 -0.0992099 -1.4213147 0.2927133 0.2336798 0.2305262 -2.1627616 56 I -2.9864243 -0.0272932 0.0852877 0.0992099 -1.4213147 -0.2927133 0.2336798 -0.2305262 -2.1627616 57 I -2.4879011 0.5279393 -0.2956116 0.4034361 -2.4887688 0.8553310 -0.1790172 0.7514440 -2.2066836 58 I -2.4879011 -0.5279393 -0.2956116 -0.4034361 -2.4887688 -0.8553310 -0.1790172 -0.7514440 -2.2066836 59 I -2.2066836 -0.1790172 -0.7514440 -0.2956116 -2.4879011 -0.5279393 -0.8553310 -0.4034361 -2.4887688 60 I -1.4213147 -0.2927133 -0.0992099 -0.2305262 -2.1627616 -0.2336798 0.0272932 -0.0852877 -2.9864243 61 I -2.1627616 -0.2336798 -0.2305262 -0.0852877 -2.9864243 0.0272932 -0.2927133 -0.0992099 -1.4213147 62 I -2.4887688 0.8553310 0.4034361 0.7514440 -2.2066836 -0.1790172 0.5279393 -0.2956116 -2.4879011 63 I -2.9864243 -0.0272932 -0.0852877 0.0992099 -1.4213147 0.2927133 -0.2336798 0.2305262 -2.1627616 64 I -2.9864243 0.0272932 -0.0852877 -0.0992099 -1.4213147 -0.2927133 -0.2336798 -0.2305262 -2.1627616 65 I -2.2066836 -0.1790172 0.7514440 -0.2956116 -2.4879011 0.5279393 0.8553310 0.4034361 -2.4887688 66 I -2.4879011 0.5279393 0.2956116 0.4034361 -2.4887688 -0.8553310 0.1790172 -0.7514440 -2.2066836 67 I -2.1627616 -0.2336798 0.2305262 -0.0852877 -2.9864243 -0.0272932 0.2927133 0.0992099 -1.4213147 68 I -2.4879011 -0.5279393 0.2956116 -0.4034361 -2.4887688 0.8553310 0.1790172 0.7514440 -2.2066836 69 I -1.4213147 -0.2927133 0.0992099 -0.2305262 -2.1627616 0.2336798 -0.0272932 0.0852877 -2.9864243 70 I -2.1627616 0.2336798 0.2305262 0.0852877 -2.9864243 0.0272932 0.2927133 -0.0992099 -1.4213147 71 I -2.4887688 -0.8553310 0.4034361 -0.7514440 -2.2066836 0.1790172 0.5279393 0.2956116 -2.4879011 72 I -2.2066836 0.1790172 0.7514440 0.2956116 -2.4879011 -0.5279393 0.8553310 -0.4034361 -2.4887688 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1980 Number of blocks in projector: 1980 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1296 / 1296 (1) 274 eigenvectors found. (1) Complementary block size: 92 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 684 / 684 (1) 173 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. Tree of FC basis block matrices: - (1980, 1926), data: False |-- (684, 666), data: False |-- (684, 11), data: (684, 29) @ (29, 11) |-- (184, 173), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1296, 1260), data: False |-- (1296, 56), data: (1296, 92) @ (92, 56) |-- (296, 274), data: True |-- (500, 466), data: False |-- (500, 28), data: (500, 62) @ (62, 28) |-- (250, 222), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 218), data: True |-- (250, 214), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 720 - Time: 2.140 Solver_block: 200 / 720 - Time: 2.138 Solver_block: 300 / 720 - Time: 2.132 Solver_block: 400 / 720 - Time: 2.135 Solver_block: 500 / 720 - Time: 2.139 Solver_block: 600 / 720 - Time: 2.139 Solver_block: 700 / 720 - Time: 2.137 Solver_block: 720 / 720 - Time: 0.518 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.531 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1980 Number of blocks in projector: 1980 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1296 / 1296 (1) 274 eigenvectors found. (1) Complementary block size: 92 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 684 / 684 (1) 173 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. Tree of FC basis block matrices: - (1980, 1926), data: False |-- (684, 666), data: False |-- (684, 11), data: (684, 29) @ (29, 11) |-- (184, 173), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1296, 1260), data: False |-- (1296, 56), data: (1296, 92) @ (92, 56) |-- (296, 274), data: True |-- (500, 466), data: False |-- (500, 28), data: (500, 62) @ (62, 28) |-- (250, 222), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 218), data: True |-- (250, 214), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:30:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:30:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.139752870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.139752870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.139752870000001 Atomic positions (fractional): 1 Sn 0.76472721825585 0.76472721825585 0.76472721825585 118.710 2 Sn 0.23527278174415 0.26472721825585 0.73527278174415 118.710 3 Sn 0.26472721825585 0.73527278174415 0.23527278174415 118.710 4 Sn 0.73527278174415 0.23527278174415 0.26472721825585 118.710 5 Hg 0.32214167893650 0.09647840342838 0.08025029924642 200.590 6 Hg 0.06180782675884 0.50040920736428 0.74829206987638 200.590 7 Hg 0.43819217324116 0.49959079263572 0.24829206987638 200.590 8 Hg 0.93819217324116 0.00040920736428 0.75170793012362 200.590 9 Hg 0.54166159970459 0.45833840029541 0.95833840029541 200.590 10 Hg 0.67785832106350 0.59647840342838 0.41974970075358 200.590 11 Hg 0.58025029924642 0.17785832106350 0.90352159657162 200.590 12 Hg 0.04166159970459 0.04166159970459 0.04166159970459 200.590 13 Hg 0.17785832106350 0.90352159657162 0.58025029924642 200.590 14 Hg 0.25170793012362 0.56180782675884 0.99959079263572 200.590 15 Hg 0.90352159657162 0.58025029924642 0.17785832106350 200.590 16 Hg 0.24829206987638 0.43819217324116 0.49959079263572 200.590 17 Hg 0.75170793012362 0.93819217324116 0.00040920736428 200.590 18 Hg 0.50040920736428 0.74829206987638 0.06180782675884 200.590 19 Hg 0.59647840342838 0.41974970075358 0.67785832106350 200.590 20 Hg 0.09647840342838 0.08025029924642 0.32214167893650 200.590 21 Hg 0.82214167893650 0.40352159657162 0.91974970075358 200.590 22 Hg 0.91974970075358 0.82214167893650 0.40352159657162 200.590 23 Hg 0.49959079263572 0.24829206987638 0.43819217324116 200.590 24 Hg 0.40352159657162 0.91974970075358 0.82214167893650 200.590 25 Hg 0.45833840029541 0.95833840029541 0.54166159970459 200.590 26 Hg 0.41974970075358 0.67785832106350 0.59647840342838 200.590 27 Hg 0.08025029924642 0.32214167893650 0.09647840342838 200.590 28 Hg 0.00040920736428 0.75170793012362 0.93819217324116 200.590 29 Hg 0.56180782675884 0.99959079263572 0.25170793012362 200.590 30 Hg 0.95833840029541 0.54166159970459 0.45833840029541 200.590 31 Hg 0.74829206987638 0.06180782675884 0.50040920736428 200.590 32 Hg 0.99959079263572 0.25170793012362 0.56180782675884 200.590 33 As 0.96597064968528 0.46597064968528 0.03402935031472 74.922 34 As 0.53402935031472 0.53402935031472 0.53402935031472 74.922 35 As 0.06808542292171 0.43191457707829 0.56808542292171 74.922 36 As 0.07222563993459 0.57222563993459 0.92777436006541 74.922 37 As 0.84879042763656 0.65120957236344 0.34879042763656 74.922 38 As 0.65120957236344 0.34879042763656 0.84879042763656 74.922 39 As 0.03402935031472 0.96597064968528 0.46597064968528 74.922 40 As 0.42777436006541 0.42777436006541 0.42777436006541 74.922 41 As 0.15120957236344 0.15120957236344 0.15120957236344 74.922 42 As 0.56808542292171 0.06808542292171 0.43191457707829 74.922 43 As 0.57222563993459 0.92777436006541 0.07222563993459 74.922 44 As 0.92777436006541 0.07222563993459 0.57222563993459 74.922 45 As 0.43191457707829 0.56808542292171 0.06808542292171 74.922 46 As 0.34879042763656 0.84879042763656 0.65120957236344 74.922 47 As 0.93191457707829 0.93191457707829 0.93191457707829 74.922 48 As 0.46597064968528 0.03402935031472 0.96597064968528 74.922 49 I 0.51215499105585 0.73183799597919 0.31628664598975 126.904 50 I 0.79633034802162 0.18794391615835 0.04987442815472 126.904 51 I 0.70366965197838 0.81205608384165 0.54987442815472 126.904 52 I 0.81628664598975 0.98784500894415 0.26816200402081 126.904 53 I 0.68794391615835 0.45012557184528 0.20366965197838 126.904 54 I 0.18371335401025 0.48784500894415 0.23183799597919 126.904 55 I 0.54987442815472 0.70366965197838 0.81205608384165 126.904 56 I 0.45012557184528 0.20366965197838 0.68794391615835 126.904 57 I 0.76816200402081 0.68371335401025 0.01215499105585 126.904 58 I 0.23183799597919 0.18371335401025 0.48784500894415 126.904 59 I 0.48784500894415 0.23183799597919 0.18371335401025 126.904 60 I 0.29633034802162 0.31205608384165 0.95012557184528 126.904 61 I 0.31205608384165 0.95012557184528 0.29633034802162 126.904 62 I 0.68371335401025 0.01215499105585 0.76816200402081 126.904 63 I 0.04987442815472 0.79633034802162 0.18794391615835 126.904 64 I 0.95012557184528 0.29633034802162 0.31205608384165 126.904 65 I 0.01215499105585 0.76816200402081 0.68371335401025 126.904 66 I 0.73183799597919 0.31628664598975 0.51215499105585 126.904 67 I 0.18794391615835 0.04987442815472 0.79633034802162 126.904 68 I 0.26816200402081 0.81628664598975 0.98784500894415 126.904 69 I 0.20366965197838 0.68794391615835 0.45012557184528 126.904 70 I 0.81205608384165 0.54987442815472 0.70366965197838 126.904 71 I 0.31628664598975 0.51215499105585 0.73183799597919 126.904 72 I 0.98784500894415 0.26816200402081 0.81628664598975 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.139752870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.139752870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.139752870000001 Atomic positions (fractional): 1 Sn 0.76472721825585 0.76472721825585 0.76472721825585 118.710 > 1 2 Sn 0.23527278174415 0.26472721825585 0.73527278174415 118.710 > 2 3 Sn 0.26472721825585 0.73527278174415 0.23527278174415 118.710 > 3 4 Sn 0.73527278174415 0.23527278174415 0.26472721825585 118.710 > 4 5 Hg 0.32214167893650 0.09647840342838 0.08025029924642 200.590 > 5 6 Hg 0.06180782675884 0.50040920736428 0.74829206987638 200.590 > 6 7 Hg 0.43819217324116 0.49959079263572 0.24829206987638 200.590 > 7 8 Hg 0.93819217324116 0.00040920736428 0.75170793012362 200.590 > 8 9 Hg 0.54166159970459 0.45833840029541 0.95833840029541 200.590 > 9 10 Hg 0.67785832106350 0.59647840342838 0.41974970075358 200.590 > 10 11 Hg 0.58025029924642 0.17785832106350 0.90352159657162 200.590 > 11 12 Hg 0.04166159970459 0.04166159970459 0.04166159970459 200.590 > 12 13 Hg 0.17785832106350 0.90352159657162 0.58025029924642 200.590 > 13 14 Hg 0.25170793012362 0.56180782675884 0.99959079263572 200.590 > 14 15 Hg 0.90352159657162 0.58025029924642 0.17785832106350 200.590 > 15 16 Hg 0.24829206987638 0.43819217324116 0.49959079263572 200.590 > 16 17 Hg 0.75170793012362 0.93819217324116 0.00040920736428 200.590 > 17 18 Hg 0.50040920736428 0.74829206987638 0.06180782675884 200.590 > 18 19 Hg 0.59647840342838 0.41974970075358 0.67785832106350 200.590 > 19 20 Hg 0.09647840342838 0.08025029924642 0.32214167893650 200.590 > 20 21 Hg 0.82214167893650 0.40352159657162 0.91974970075358 200.590 > 21 22 Hg 0.91974970075358 0.82214167893650 0.40352159657162 200.590 > 22 23 Hg 0.49959079263572 0.24829206987638 0.43819217324116 200.590 > 23 24 Hg 0.40352159657162 0.91974970075358 0.82214167893650 200.590 > 24 25 Hg 0.45833840029541 0.95833840029541 0.54166159970459 200.590 > 25 26 Hg 0.41974970075358 0.67785832106350 0.59647840342838 200.590 > 26 27 Hg 0.08025029924642 0.32214167893650 0.09647840342838 200.590 > 27 28 Hg 0.00040920736428 0.75170793012362 0.93819217324116 200.590 > 28 29 Hg 0.56180782675884 0.99959079263572 0.25170793012362 200.590 > 29 30 Hg 0.95833840029541 0.54166159970459 0.45833840029541 200.590 > 30 31 Hg 0.74829206987638 0.06180782675884 0.50040920736428 200.590 > 31 32 Hg 0.99959079263572 0.25170793012362 0.56180782675884 200.590 > 32 33 As 0.96597064968528 0.46597064968528 0.03402935031472 74.922 > 33 34 As 0.53402935031472 0.53402935031472 0.53402935031472 74.922 > 34 35 As 0.06808542292171 0.43191457707829 0.56808542292171 74.922 > 35 36 As 0.07222563993459 0.57222563993459 0.92777436006541 74.922 > 36 37 As 0.84879042763656 0.65120957236344 0.34879042763656 74.922 > 37 38 As 0.65120957236344 0.34879042763656 0.84879042763656 74.922 > 38 39 As 0.03402935031472 0.96597064968528 0.46597064968528 74.922 > 39 40 As 0.42777436006541 0.42777436006541 0.42777436006541 74.922 > 40 41 As 0.15120957236344 0.15120957236344 0.15120957236344 74.922 > 41 42 As 0.56808542292171 0.06808542292171 0.43191457707829 74.922 > 42 43 As 0.57222563993459 0.92777436006541 0.07222563993459 74.922 > 43 44 As 0.92777436006541 0.07222563993459 0.57222563993459 74.922 > 44 45 As 0.43191457707829 0.56808542292171 0.06808542292171 74.922 > 45 46 As 0.34879042763656 0.84879042763656 0.65120957236344 74.922 > 46 47 As 0.93191457707829 0.93191457707829 0.93191457707829 74.922 > 47 48 As 0.46597064968528 0.03402935031472 0.96597064968528 74.922 > 48 49 I 0.51215499105585 0.73183799597919 0.31628664598975 126.904 > 49 50 I 0.79633034802162 0.18794391615835 0.04987442815472 126.904 > 50 51 I 0.70366965197838 0.81205608384165 0.54987442815472 126.904 > 51 52 I 0.81628664598975 0.98784500894415 0.26816200402081 126.904 > 52 53 I 0.68794391615835 0.45012557184528 0.20366965197838 126.904 > 53 54 I 0.18371335401025 0.48784500894415 0.23183799597919 126.904 > 54 55 I 0.54987442815472 0.70366965197838 0.81205608384165 126.904 > 55 56 I 0.45012557184528 0.20366965197838 0.68794391615835 126.904 > 56 57 I 0.76816200402081 0.68371335401025 0.01215499105585 126.904 > 57 58 I 0.23183799597919 0.18371335401025 0.48784500894415 126.904 > 58 59 I 0.48784500894415 0.23183799597919 0.18371335401025 126.904 > 59 60 I 0.29633034802162 0.31205608384165 0.95012557184528 126.904 > 60 61 I 0.31205608384165 0.95012557184528 0.29633034802162 126.904 > 61 62 I 0.68371335401025 0.01215499105585 0.76816200402081 126.904 > 62 63 I 0.04987442815472 0.79633034802162 0.18794391615835 126.904 > 63 64 I 0.95012557184528 0.29633034802162 0.31205608384165 126.904 > 64 65 I 0.01215499105585 0.76816200402081 0.68371335401025 126.904 > 65 66 I 0.73183799597919 0.31628664598975 0.51215499105585 126.904 > 66 67 I 0.18794391615835 0.04987442815472 0.79633034802162 126.904 > 67 68 I 0.26816200402081 0.81628664598975 0.98784500894415 126.904 > 68 69 I 0.20366965197838 0.68794391615835 0.45012557184528 126.904 > 69 70 I 0.81205608384165 0.54987442815472 0.70366965197838 126.904 > 70 71 I 0.31628664598975 0.51215499105585 0.73183799597919 126.904 > 71 72 I 0.98784500894415 0.26816200402081 0.81628664598975 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8016647 0.0000000 0.0000000 0.0000000 10.8016647 0.0000000 0.0000000 0.0000000 10.8016647 -------------------------- Born effective charges -------------------------- 1 Sn 3.7421563 -0.4088948 -0.1417740 -0.1417740 3.7421563 -0.4088948 -0.4088948 -0.1417740 3.7421563 2 Sn 3.7421563 0.4088948 -0.1417740 0.1417740 3.7421563 0.4088948 -0.4088948 0.1417740 3.7421563 3 Sn 3.7421563 0.4088948 0.1417740 0.1417740 3.7421563 -0.4088948 0.4088948 -0.1417740 3.7421563 4 Sn 3.7421563 -0.4088948 0.1417740 -0.1417740 3.7421563 0.4088948 0.4088948 0.1417740 3.7421563 5 Hg 2.7219935 -0.0957272 -0.3600886 -0.1738666 1.5634636 -0.0187268 -0.3155354 0.2193134 1.6622250 6 Hg 1.5499520 -0.0163046 -0.0452009 0.0546409 1.3769576 0.5461728 -0.2730512 0.4455409 2.3769514 7 Hg 1.5499520 -0.0163046 0.0452009 0.0546409 1.3769576 -0.5461728 0.2730512 -0.4455409 2.3769514 8 Hg 1.5499520 0.0163046 -0.0452009 -0.0546409 1.3769576 -0.5461728 -0.2730512 -0.4455409 2.3769514 9 Hg 1.1880188 -0.6299508 -0.6035649 -0.6035649 1.1880188 0.6299508 -0.6299508 0.6035649 1.1880188 10 Hg 2.7219935 0.0957272 -0.3600886 0.1738666 1.5634636 0.0187268 -0.3155354 -0.2193134 1.6622250 11 Hg 1.6622250 0.3155354 -0.2193134 0.3600886 2.7219935 -0.0957272 0.0187268 -0.1738666 1.5634636 12 Hg 1.1880188 0.6299508 0.6035649 0.6035649 1.1880188 0.6299508 0.6299508 0.6035649 1.1880188 13 Hg 2.7219935 -0.0957272 0.3600886 -0.1738666 1.5634636 0.0187268 0.3155354 -0.2193134 1.6622250 14 Hg 2.3769514 0.2730512 0.4455409 0.0452009 1.5499520 0.0163046 0.5461728 -0.0546409 1.3769576 15 Hg 1.5634636 0.0187268 -0.1738666 -0.2193134 1.6622250 0.3155354 -0.0957272 0.3600886 2.7219935 16 Hg 2.3769514 0.2730512 -0.4455409 0.0452009 1.5499520 -0.0163046 -0.5461728 0.0546409 1.3769576 17 Hg 2.3769514 -0.2730512 -0.4455409 -0.0452009 1.5499520 0.0163046 -0.5461728 -0.0546409 1.3769576 18 Hg 1.3769576 0.5461728 0.0546409 0.4455409 2.3769514 -0.2730512 -0.0163046 -0.0452009 1.5499520 19 Hg 1.5634636 0.0187268 0.1738666 -0.2193134 1.6622250 -0.3155354 0.0957272 -0.3600886 2.7219935 20 Hg 1.5634636 -0.0187268 -0.1738666 0.2193134 1.6622250 -0.3155354 -0.0957272 -0.3600886 2.7219935 21 Hg 2.7219935 0.0957272 0.3600886 0.1738666 1.5634636 -0.0187268 0.3155354 0.2193134 1.6622250 22 Hg 1.6622250 0.3155354 0.2193134 0.3600886 2.7219935 0.0957272 -0.0187268 0.1738666 1.5634636 23 Hg 1.3769576 -0.5461728 0.0546409 -0.4455409 2.3769514 0.2730512 -0.0163046 0.0452009 1.5499520 24 Hg 1.5634636 -0.0187268 0.1738666 0.2193134 1.6622250 0.3155354 0.0957272 0.3600886 2.7219935 25 Hg 1.1880188 0.6299508 -0.6035649 0.6035649 1.1880188 -0.6299508 -0.6299508 -0.6035649 1.1880188 26 Hg 1.6622250 -0.3155354 -0.2193134 -0.3600886 2.7219935 0.0957272 0.0187268 0.1738666 1.5634636 27 Hg 1.6622250 -0.3155354 0.2193134 -0.3600886 2.7219935 -0.0957272 -0.0187268 -0.1738666 1.5634636 28 Hg 1.3769576 -0.5461728 -0.0546409 -0.4455409 2.3769514 -0.2730512 0.0163046 -0.0452009 1.5499520 29 Hg 1.5499520 0.0163046 0.0452009 -0.0546409 1.3769576 0.5461728 0.2730512 0.4455409 2.3769514 30 Hg 1.1880188 -0.6299508 0.6035649 -0.6035649 1.1880188 -0.6299508 0.6299508 -0.6035649 1.1880188 31 Hg 2.3769514 -0.2730512 0.4455409 -0.0452009 1.5499520 -0.0163046 0.5461728 0.0546409 1.3769576 32 Hg 1.3769576 0.5461728 -0.0546409 0.4455409 2.3769514 0.2730512 0.0163046 0.0452009 1.5499520 33 As -0.4927891 0.2289644 -0.1944692 0.1944692 -0.4927891 -0.2289644 -0.2289644 -0.1944692 -0.4927891 34 As -0.4927891 0.2289644 0.1944692 0.1944692 -0.4927891 0.2289644 0.2289644 0.1944692 -0.4927891 35 As -0.6356869 0.1078550 -0.0640903 0.0640903 -0.6356869 0.1078550 -0.1078550 0.0640903 -0.6356869 36 As -0.4995521 0.4263936 -0.2284219 0.2284219 -0.4995521 -0.4263936 -0.4263936 -0.2284219 -0.4995521 37 As -0.7998358 0.1598376 -0.1452467 0.1452467 -0.7998358 0.1598376 -0.1598376 0.1452467 -0.7998358 38 As -0.7998358 0.1598376 0.1452467 0.1452467 -0.7998358 -0.1598376 0.1598376 -0.1452467 -0.7998358 39 As -0.4927891 -0.2289644 -0.1944692 -0.1944692 -0.4927891 0.2289644 -0.2289644 0.1944692 -0.4927891 40 As -0.4995521 0.4263936 0.2284219 0.2284219 -0.4995521 0.4263936 0.4263936 0.2284219 -0.4995521 41 As -0.7998358 -0.1598376 -0.1452467 -0.1452467 -0.7998358 -0.1598376 -0.1598376 -0.1452467 -0.7998358 42 As -0.6356869 -0.1078550 0.0640903 -0.0640903 -0.6356869 0.1078550 0.1078550 0.0640903 -0.6356869 43 As -0.4995521 -0.4263936 0.2284219 -0.2284219 -0.4995521 -0.4263936 0.4263936 -0.2284219 -0.4995521 44 As -0.4995521 -0.4263936 -0.2284219 -0.2284219 -0.4995521 0.4263936 -0.4263936 0.2284219 -0.4995521 45 As -0.6356869 0.1078550 0.0640903 0.0640903 -0.6356869 -0.1078550 0.1078550 -0.0640903 -0.6356869 46 As -0.7998358 -0.1598376 0.1452467 -0.1452467 -0.7998358 0.1598376 0.1598376 0.1452467 -0.7998358 47 As -0.6356869 -0.1078550 -0.0640903 -0.0640903 -0.6356869 -0.1078550 -0.1078550 -0.0640903 -0.6356869 48 As -0.4927891 -0.2289644 0.1944692 -0.1944692 -0.4927891 -0.2289644 0.2289644 -0.1944692 -0.4927891 49 I -2.2066836 0.1790172 -0.7514440 0.2956116 -2.4879011 0.5279393 -0.8553310 0.4034361 -2.4887688 50 I -1.4213147 0.2927133 0.0992099 0.2305262 -2.1627616 -0.2336798 -0.0272932 -0.0852877 -2.9864243 51 I -1.4213147 0.2927133 -0.0992099 0.2305262 -2.1627616 0.2336798 0.0272932 0.0852877 -2.9864243 52 I -2.4887688 0.8553310 -0.4034361 0.7514440 -2.2066836 0.1790172 -0.5279393 0.2956116 -2.4879011 53 I -2.1627616 0.2336798 -0.2305262 0.0852877 -2.9864243 -0.0272932 -0.2927133 0.0992099 -1.4213147 54 I -2.4887688 -0.8553310 -0.4034361 -0.7514440 -2.2066836 -0.1790172 -0.5279393 -0.2956116 -2.4879011 55 I -2.9864243 0.0272932 0.0852877 -0.0992099 -1.4213147 0.2927133 0.2336798 0.2305262 -2.1627616 56 I -2.9864243 -0.0272932 0.0852877 0.0992099 -1.4213147 -0.2927133 0.2336798 -0.2305262 -2.1627616 57 I -2.4879011 0.5279393 -0.2956116 0.4034361 -2.4887688 0.8553310 -0.1790172 0.7514440 -2.2066836 58 I -2.4879011 -0.5279393 -0.2956116 -0.4034361 -2.4887688 -0.8553310 -0.1790172 -0.7514440 -2.2066836 59 I -2.2066836 -0.1790172 -0.7514440 -0.2956116 -2.4879011 -0.5279393 -0.8553310 -0.4034361 -2.4887688 60 I -1.4213147 -0.2927133 -0.0992099 -0.2305262 -2.1627616 -0.2336798 0.0272932 -0.0852877 -2.9864243 61 I -2.1627616 -0.2336798 -0.2305262 -0.0852877 -2.9864243 0.0272932 -0.2927133 -0.0992099 -1.4213147 62 I -2.4887688 0.8553310 0.4034361 0.7514440 -2.2066836 -0.1790172 0.5279393 -0.2956116 -2.4879011 63 I -2.9864243 -0.0272932 -0.0852877 0.0992099 -1.4213147 0.2927133 -0.2336798 0.2305262 -2.1627616 64 I -2.9864243 0.0272932 -0.0852877 -0.0992099 -1.4213147 -0.2927133 -0.2336798 -0.2305262 -2.1627616 65 I -2.2066836 -0.1790172 0.7514440 -0.2956116 -2.4879011 0.5279393 0.8553310 0.4034361 -2.4887688 66 I -2.4879011 0.5279393 0.2956116 0.4034361 -2.4887688 -0.8553310 0.1790172 -0.7514440 -2.2066836 67 I -2.1627616 -0.2336798 0.2305262 -0.0852877 -2.9864243 -0.0272932 0.2927133 0.0992099 -1.4213147 68 I -2.4879011 -0.5279393 0.2956116 -0.4034361 -2.4887688 0.8553310 0.1790172 0.7514440 -2.2066836 69 I -1.4213147 -0.2927133 0.0992099 -0.2305262 -2.1627616 0.2336798 -0.0272932 0.0852877 -2.9864243 70 I -2.1627616 0.2336798 0.2305262 0.0852877 -2.9864243 0.0272932 0.2927133 -0.0992099 -1.4213147 71 I -2.4887688 -0.8553310 0.4034361 -0.7514440 -2.2066836 0.1790172 0.5279393 0.2956116 -2.4879011 72 I -2.2066836 0.1790172 0.7514440 0.2956116 -2.4879011 -0.5279393 0.8553310 -0.4034361 -2.4887688 ---------------------------------------------------------------------------- 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] 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[ 6, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 36, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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[ 50, 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 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:30:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:30:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.139752870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.139752870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.139752870000001 Atomic positions (fractional): 1 Sn 0.76472721825585 0.76472721825585 0.76472721825585 118.710 2 Sn 0.23527278174415 0.26472721825585 0.73527278174415 118.710 3 Sn 0.26472721825585 0.73527278174415 0.23527278174415 118.710 4 Sn 0.73527278174415 0.23527278174415 0.26472721825585 118.710 5 Hg 0.32214167893650 0.09647840342838 0.08025029924642 200.590 6 Hg 0.06180782675884 0.50040920736428 0.74829206987638 200.590 7 Hg 0.43819217324116 0.49959079263572 0.24829206987638 200.590 8 Hg 0.93819217324116 0.00040920736428 0.75170793012362 200.590 9 Hg 0.54166159970459 0.45833840029541 0.95833840029541 200.590 10 Hg 0.67785832106350 0.59647840342838 0.41974970075358 200.590 11 Hg 0.58025029924642 0.17785832106350 0.90352159657162 200.590 12 Hg 0.04166159970459 0.04166159970459 0.04166159970459 200.590 13 Hg 0.17785832106350 0.90352159657162 0.58025029924642 200.590 14 Hg 0.25170793012362 0.56180782675884 0.99959079263572 200.590 15 Hg 0.90352159657162 0.58025029924642 0.17785832106350 200.590 16 Hg 0.24829206987638 0.43819217324116 0.49959079263572 200.590 17 Hg 0.75170793012362 0.93819217324116 0.00040920736428 200.590 18 Hg 0.50040920736428 0.74829206987638 0.06180782675884 200.590 19 Hg 0.59647840342838 0.41974970075358 0.67785832106350 200.590 20 Hg 0.09647840342838 0.08025029924642 0.32214167893650 200.590 21 Hg 0.82214167893650 0.40352159657162 0.91974970075358 200.590 22 Hg 0.91974970075358 0.82214167893650 0.40352159657162 200.590 23 Hg 0.49959079263572 0.24829206987638 0.43819217324116 200.590 24 Hg 0.40352159657162 0.91974970075358 0.82214167893650 200.590 25 Hg 0.45833840029541 0.95833840029541 0.54166159970459 200.590 26 Hg 0.41974970075358 0.67785832106350 0.59647840342838 200.590 27 Hg 0.08025029924642 0.32214167893650 0.09647840342838 200.590 28 Hg 0.00040920736428 0.75170793012362 0.93819217324116 200.590 29 Hg 0.56180782675884 0.99959079263572 0.25170793012362 200.590 30 Hg 0.95833840029541 0.54166159970459 0.45833840029541 200.590 31 Hg 0.74829206987638 0.06180782675884 0.50040920736428 200.590 32 Hg 0.99959079263572 0.25170793012362 0.56180782675884 200.590 33 As 0.96597064968528 0.46597064968528 0.03402935031472 74.922 34 As 0.53402935031472 0.53402935031472 0.53402935031472 74.922 35 As 0.06808542292171 0.43191457707829 0.56808542292171 74.922 36 As 0.07222563993459 0.57222563993459 0.92777436006541 74.922 37 As 0.84879042763656 0.65120957236344 0.34879042763656 74.922 38 As 0.65120957236344 0.34879042763656 0.84879042763656 74.922 39 As 0.03402935031472 0.96597064968528 0.46597064968528 74.922 40 As 0.42777436006541 0.42777436006541 0.42777436006541 74.922 41 As 0.15120957236344 0.15120957236344 0.15120957236344 74.922 42 As 0.56808542292171 0.06808542292171 0.43191457707829 74.922 43 As 0.57222563993459 0.92777436006541 0.07222563993459 74.922 44 As 0.92777436006541 0.07222563993459 0.57222563993459 74.922 45 As 0.43191457707829 0.56808542292171 0.06808542292171 74.922 46 As 0.34879042763656 0.84879042763656 0.65120957236344 74.922 47 As 0.93191457707829 0.93191457707829 0.93191457707829 74.922 48 As 0.46597064968528 0.03402935031472 0.96597064968528 74.922 49 I 0.51215499105585 0.73183799597919 0.31628664598975 126.904 50 I 0.79633034802162 0.18794391615835 0.04987442815472 126.904 51 I 0.70366965197838 0.81205608384165 0.54987442815472 126.904 52 I 0.81628664598975 0.98784500894415 0.26816200402081 126.904 53 I 0.68794391615835 0.45012557184528 0.20366965197838 126.904 54 I 0.18371335401025 0.48784500894415 0.23183799597919 126.904 55 I 0.54987442815472 0.70366965197838 0.81205608384165 126.904 56 I 0.45012557184528 0.20366965197838 0.68794391615835 126.904 57 I 0.76816200402081 0.68371335401025 0.01215499105585 126.904 58 I 0.23183799597919 0.18371335401025 0.48784500894415 126.904 59 I 0.48784500894415 0.23183799597919 0.18371335401025 126.904 60 I 0.29633034802162 0.31205608384165 0.95012557184528 126.904 61 I 0.31205608384165 0.95012557184528 0.29633034802162 126.904 62 I 0.68371335401025 0.01215499105585 0.76816200402081 126.904 63 I 0.04987442815472 0.79633034802162 0.18794391615835 126.904 64 I 0.95012557184528 0.29633034802162 0.31205608384165 126.904 65 I 0.01215499105585 0.76816200402081 0.68371335401025 126.904 66 I 0.73183799597919 0.31628664598975 0.51215499105585 126.904 67 I 0.18794391615835 0.04987442815472 0.79633034802162 126.904 68 I 0.26816200402081 0.81628664598975 0.98784500894415 126.904 69 I 0.20366965197838 0.68794391615835 0.45012557184528 126.904 70 I 0.81205608384165 0.54987442815472 0.70366965197838 126.904 71 I 0.31628664598975 0.51215499105585 0.73183799597919 126.904 72 I 0.98784500894415 0.26816200402081 0.81628664598975 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.139752870000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.139752870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.139752870000001 Atomic positions (fractional): 1 Sn 0.76472721825585 0.76472721825585 0.76472721825585 118.710 > 1 2 Sn 0.23527278174415 0.26472721825585 0.73527278174415 118.710 > 2 3 Sn 0.26472721825585 0.73527278174415 0.23527278174415 118.710 > 3 4 Sn 0.73527278174415 0.23527278174415 0.26472721825585 118.710 > 4 5 Hg 0.32214167893650 0.09647840342838 0.08025029924642 200.590 > 5 6 Hg 0.06180782675884 0.50040920736428 0.74829206987638 200.590 > 6 7 Hg 0.43819217324116 0.49959079263572 0.24829206987638 200.590 > 7 8 Hg 0.93819217324116 0.00040920736428 0.75170793012362 200.590 > 8 9 Hg 0.54166159970459 0.45833840029541 0.95833840029541 200.590 > 9 10 Hg 0.67785832106350 0.59647840342838 0.41974970075358 200.590 > 10 11 Hg 0.58025029924642 0.17785832106350 0.90352159657162 200.590 > 11 12 Hg 0.04166159970459 0.04166159970459 0.04166159970459 200.590 > 12 13 Hg 0.17785832106350 0.90352159657162 0.58025029924642 200.590 > 13 14 Hg 0.25170793012362 0.56180782675884 0.99959079263572 200.590 > 14 15 Hg 0.90352159657162 0.58025029924642 0.17785832106350 200.590 > 15 16 Hg 0.24829206987638 0.43819217324116 0.49959079263572 200.590 > 16 17 Hg 0.75170793012362 0.93819217324116 0.00040920736428 200.590 > 17 18 Hg 0.50040920736428 0.74829206987638 0.06180782675884 200.590 > 18 19 Hg 0.59647840342838 0.41974970075358 0.67785832106350 200.590 > 19 20 Hg 0.09647840342838 0.08025029924642 0.32214167893650 200.590 > 20 21 Hg 0.82214167893650 0.40352159657162 0.91974970075358 200.590 > 21 22 Hg 0.91974970075358 0.82214167893650 0.40352159657162 200.590 > 22 23 Hg 0.49959079263572 0.24829206987638 0.43819217324116 200.590 > 23 24 Hg 0.40352159657162 0.91974970075358 0.82214167893650 200.590 > 24 25 Hg 0.45833840029541 0.95833840029541 0.54166159970459 200.590 > 25 26 Hg 0.41974970075358 0.67785832106350 0.59647840342838 200.590 > 26 27 Hg 0.08025029924642 0.32214167893650 0.09647840342838 200.590 > 27 28 Hg 0.00040920736428 0.75170793012362 0.93819217324116 200.590 > 28 29 Hg 0.56180782675884 0.99959079263572 0.25170793012362 200.590 > 29 30 Hg 0.95833840029541 0.54166159970459 0.45833840029541 200.590 > 30 31 Hg 0.74829206987638 0.06180782675884 0.50040920736428 200.590 > 31 32 Hg 0.99959079263572 0.25170793012362 0.56180782675884 200.590 > 32 33 As 0.96597064968528 0.46597064968528 0.03402935031472 74.922 > 33 34 As 0.53402935031472 0.53402935031472 0.53402935031472 74.922 > 34 35 As 0.06808542292171 0.43191457707829 0.56808542292171 74.922 > 35 36 As 0.07222563993459 0.57222563993459 0.92777436006541 74.922 > 36 37 As 0.84879042763656 0.65120957236344 0.34879042763656 74.922 > 37 38 As 0.65120957236344 0.34879042763656 0.84879042763656 74.922 > 38 39 As 0.03402935031472 0.96597064968528 0.46597064968528 74.922 > 39 40 As 0.42777436006541 0.42777436006541 0.42777436006541 74.922 > 40 41 As 0.15120957236344 0.15120957236344 0.15120957236344 74.922 > 41 42 As 0.56808542292171 0.06808542292171 0.43191457707829 74.922 > 42 43 As 0.57222563993459 0.92777436006541 0.07222563993459 74.922 > 43 44 As 0.92777436006541 0.07222563993459 0.57222563993459 74.922 > 44 45 As 0.43191457707829 0.56808542292171 0.06808542292171 74.922 > 45 46 As 0.34879042763656 0.84879042763656 0.65120957236344 74.922 > 46 47 As 0.93191457707829 0.93191457707829 0.93191457707829 74.922 > 47 48 As 0.46597064968528 0.03402935031472 0.96597064968528 74.922 > 48 49 I 0.51215499105585 0.73183799597919 0.31628664598975 126.904 > 49 50 I 0.79633034802162 0.18794391615835 0.04987442815472 126.904 > 50 51 I 0.70366965197838 0.81205608384165 0.54987442815472 126.904 > 51 52 I 0.81628664598975 0.98784500894415 0.26816200402081 126.904 > 52 53 I 0.68794391615835 0.45012557184528 0.20366965197838 126.904 > 53 54 I 0.18371335401025 0.48784500894415 0.23183799597919 126.904 > 54 55 I 0.54987442815472 0.70366965197838 0.81205608384165 126.904 > 55 56 I 0.45012557184528 0.20366965197838 0.68794391615835 126.904 > 56 57 I 0.76816200402081 0.68371335401025 0.01215499105585 126.904 > 57 58 I 0.23183799597919 0.18371335401025 0.48784500894415 126.904 > 58 59 I 0.48784500894415 0.23183799597919 0.18371335401025 126.904 > 59 60 I 0.29633034802162 0.31205608384165 0.95012557184528 126.904 > 60 61 I 0.31205608384165 0.95012557184528 0.29633034802162 126.904 > 61 62 I 0.68371335401025 0.01215499105585 0.76816200402081 126.904 > 62 63 I 0.04987442815472 0.79633034802162 0.18794391615835 126.904 > 63 64 I 0.95012557184528 0.29633034802162 0.31205608384165 126.904 > 64 65 I 0.01215499105585 0.76816200402081 0.68371335401025 126.904 > 65 66 I 0.73183799597919 0.31628664598975 0.51215499105585 126.904 > 66 67 I 0.18794391615835 0.04987442815472 0.79633034802162 126.904 > 67 68 I 0.26816200402081 0.81628664598975 0.98784500894415 126.904 > 68 69 I 0.20366965197838 0.68794391615835 0.45012557184528 126.904 > 69 70 I 0.81205608384165 0.54987442815472 0.70366965197838 126.904 > 70 71 I 0.31628664598975 0.51215499105585 0.73183799597919 126.904 > 71 72 I 0.98784500894415 0.26816200402081 0.81628664598975 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.8016647 0.0000000 0.0000000 0.0000000 10.8016647 0.0000000 0.0000000 0.0000000 10.8016647 -------------------------- Born effective charges -------------------------- 1 Sn 3.7421563 -0.4088948 -0.1417740 -0.1417740 3.7421563 -0.4088948 -0.4088948 -0.1417740 3.7421563 2 Sn 3.7421563 0.4088948 -0.1417740 0.1417740 3.7421563 0.4088948 -0.4088948 0.1417740 3.7421563 3 Sn 3.7421563 0.4088948 0.1417740 0.1417740 3.7421563 -0.4088948 0.4088948 -0.1417740 3.7421563 4 Sn 3.7421563 -0.4088948 0.1417740 -0.1417740 3.7421563 0.4088948 0.4088948 0.1417740 3.7421563 5 Hg 2.7219935 -0.0957272 -0.3600886 -0.1738666 1.5634636 -0.0187268 -0.3155354 0.2193134 1.6622250 6 Hg 1.5499520 -0.0163046 -0.0452009 0.0546409 1.3769576 0.5461728 -0.2730512 0.4455409 2.3769514 7 Hg 1.5499520 -0.0163046 0.0452009 0.0546409 1.3769576 -0.5461728 0.2730512 -0.4455409 2.3769514 8 Hg 1.5499520 0.0163046 -0.0452009 -0.0546409 1.3769576 -0.5461728 -0.2730512 -0.4455409 2.3769514 9 Hg 1.1880188 -0.6299508 -0.6035649 -0.6035649 1.1880188 0.6299508 -0.6299508 0.6035649 1.1880188 10 Hg 2.7219935 0.0957272 -0.3600886 0.1738666 1.5634636 0.0187268 -0.3155354 -0.2193134 1.6622250 11 Hg 1.6622250 0.3155354 -0.2193134 0.3600886 2.7219935 -0.0957272 0.0187268 -0.1738666 1.5634636 12 Hg 1.1880188 0.6299508 0.6035649 0.6035649 1.1880188 0.6299508 0.6299508 0.6035649 1.1880188 13 Hg 2.7219935 -0.0957272 0.3600886 -0.1738666 1.5634636 0.0187268 0.3155354 -0.2193134 1.6622250 14 Hg 2.3769514 0.2730512 0.4455409 0.0452009 1.5499520 0.0163046 0.5461728 -0.0546409 1.3769576 15 Hg 1.5634636 0.0187268 -0.1738666 -0.2193134 1.6622250 0.3155354 -0.0957272 0.3600886 2.7219935 16 Hg 2.3769514 0.2730512 -0.4455409 0.0452009 1.5499520 -0.0163046 -0.5461728 0.0546409 1.3769576 17 Hg 2.3769514 -0.2730512 -0.4455409 -0.0452009 1.5499520 0.0163046 -0.5461728 -0.0546409 1.3769576 18 Hg 1.3769576 0.5461728 0.0546409 0.4455409 2.3769514 -0.2730512 -0.0163046 -0.0452009 1.5499520 19 Hg 1.5634636 0.0187268 0.1738666 -0.2193134 1.6622250 -0.3155354 0.0957272 -0.3600886 2.7219935 20 Hg 1.5634636 -0.0187268 -0.1738666 0.2193134 1.6622250 -0.3155354 -0.0957272 -0.3600886 2.7219935 21 Hg 2.7219935 0.0957272 0.3600886 0.1738666 1.5634636 -0.0187268 0.3155354 0.2193134 1.6622250 22 Hg 1.6622250 0.3155354 0.2193134 0.3600886 2.7219935 0.0957272 -0.0187268 0.1738666 1.5634636 23 Hg 1.3769576 -0.5461728 0.0546409 -0.4455409 2.3769514 0.2730512 -0.0163046 0.0452009 1.5499520 24 Hg 1.5634636 -0.0187268 0.1738666 0.2193134 1.6622250 0.3155354 0.0957272 0.3600886 2.7219935 25 Hg 1.1880188 0.6299508 -0.6035649 0.6035649 1.1880188 -0.6299508 -0.6299508 -0.6035649 1.1880188 26 Hg 1.6622250 -0.3155354 -0.2193134 -0.3600886 2.7219935 0.0957272 0.0187268 0.1738666 1.5634636 27 Hg 1.6622250 -0.3155354 0.2193134 -0.3600886 2.7219935 -0.0957272 -0.0187268 -0.1738666 1.5634636 28 Hg 1.3769576 -0.5461728 -0.0546409 -0.4455409 2.3769514 -0.2730512 0.0163046 -0.0452009 1.5499520 29 Hg 1.5499520 0.0163046 0.0452009 -0.0546409 1.3769576 0.5461728 0.2730512 0.4455409 2.3769514 30 Hg 1.1880188 -0.6299508 0.6035649 -0.6035649 1.1880188 -0.6299508 0.6299508 -0.6035649 1.1880188 31 Hg 2.3769514 -0.2730512 0.4455409 -0.0452009 1.5499520 -0.0163046 0.5461728 0.0546409 1.3769576 32 Hg 1.3769576 0.5461728 -0.0546409 0.4455409 2.3769514 0.2730512 0.0163046 0.0452009 1.5499520 33 As -0.4927891 0.2289644 -0.1944692 0.1944692 -0.4927891 -0.2289644 -0.2289644 -0.1944692 -0.4927891 34 As -0.4927891 0.2289644 0.1944692 0.1944692 -0.4927891 0.2289644 0.2289644 0.1944692 -0.4927891 35 As -0.6356869 0.1078550 -0.0640903 0.0640903 -0.6356869 0.1078550 -0.1078550 0.0640903 -0.6356869 36 As -0.4995521 0.4263936 -0.2284219 0.2284219 -0.4995521 -0.4263936 -0.4263936 -0.2284219 -0.4995521 37 As -0.7998358 0.1598376 -0.1452467 0.1452467 -0.7998358 0.1598376 -0.1598376 0.1452467 -0.7998358 38 As -0.7998358 0.1598376 0.1452467 0.1452467 -0.7998358 -0.1598376 0.1598376 -0.1452467 -0.7998358 39 As -0.4927891 -0.2289644 -0.1944692 -0.1944692 -0.4927891 0.2289644 -0.2289644 0.1944692 -0.4927891 40 As -0.4995521 0.4263936 0.2284219 0.2284219 -0.4995521 0.4263936 0.4263936 0.2284219 -0.4995521 41 As -0.7998358 -0.1598376 -0.1452467 -0.1452467 -0.7998358 -0.1598376 -0.1598376 -0.1452467 -0.7998358 42 As -0.6356869 -0.1078550 0.0640903 -0.0640903 -0.6356869 0.1078550 0.1078550 0.0640903 -0.6356869 43 As -0.4995521 -0.4263936 0.2284219 -0.2284219 -0.4995521 -0.4263936 0.4263936 -0.2284219 -0.4995521 44 As -0.4995521 -0.4263936 -0.2284219 -0.2284219 -0.4995521 0.4263936 -0.4263936 0.2284219 -0.4995521 45 As -0.6356869 0.1078550 0.0640903 0.0640903 -0.6356869 -0.1078550 0.1078550 -0.0640903 -0.6356869 46 As -0.7998358 -0.1598376 0.1452467 -0.1452467 -0.7998358 0.1598376 0.1598376 0.1452467 -0.7998358 47 As -0.6356869 -0.1078550 -0.0640903 -0.0640903 -0.6356869 -0.1078550 -0.1078550 -0.0640903 -0.6356869 48 As -0.4927891 -0.2289644 0.1944692 -0.1944692 -0.4927891 -0.2289644 0.2289644 -0.1944692 -0.4927891 49 I -2.2066836 0.1790172 -0.7514440 0.2956116 -2.4879011 0.5279393 -0.8553310 0.4034361 -2.4887688 50 I -1.4213147 0.2927133 0.0992099 0.2305262 -2.1627616 -0.2336798 -0.0272932 -0.0852877 -2.9864243 51 I -1.4213147 0.2927133 -0.0992099 0.2305262 -2.1627616 0.2336798 0.0272932 0.0852877 -2.9864243 52 I -2.4887688 0.8553310 -0.4034361 0.7514440 -2.2066836 0.1790172 -0.5279393 0.2956116 -2.4879011 53 I -2.1627616 0.2336798 -0.2305262 0.0852877 -2.9864243 -0.0272932 -0.2927133 0.0992099 -1.4213147 54 I -2.4887688 -0.8553310 -0.4034361 -0.7514440 -2.2066836 -0.1790172 -0.5279393 -0.2956116 -2.4879011 55 I -2.9864243 0.0272932 0.0852877 -0.0992099 -1.4213147 0.2927133 0.2336798 0.2305262 -2.1627616 56 I -2.9864243 -0.0272932 0.0852877 0.0992099 -1.4213147 -0.2927133 0.2336798 -0.2305262 -2.1627616 57 I -2.4879011 0.5279393 -0.2956116 0.4034361 -2.4887688 0.8553310 -0.1790172 0.7514440 -2.2066836 58 I -2.4879011 -0.5279393 -0.2956116 -0.4034361 -2.4887688 -0.8553310 -0.1790172 -0.7514440 -2.2066836 59 I -2.2066836 -0.1790172 -0.7514440 -0.2956116 -2.4879011 -0.5279393 -0.8553310 -0.4034361 -2.4887688 60 I -1.4213147 -0.2927133 -0.0992099 -0.2305262 -2.1627616 -0.2336798 0.0272932 -0.0852877 -2.9864243 61 I -2.1627616 -0.2336798 -0.2305262 -0.0852877 -2.9864243 0.0272932 -0.2927133 -0.0992099 -1.4213147 62 I -2.4887688 0.8553310 0.4034361 0.7514440 -2.2066836 -0.1790172 0.5279393 -0.2956116 -2.4879011 63 I -2.9864243 -0.0272932 -0.0852877 0.0992099 -1.4213147 0.2927133 -0.2336798 0.2305262 -2.1627616 64 I -2.9864243 0.0272932 -0.0852877 -0.0992099 -1.4213147 -0.2927133 -0.2336798 -0.2305262 -2.1627616 65 I -2.2066836 -0.1790172 0.7514440 -0.2956116 -2.4879011 0.5279393 0.8553310 0.4034361 -2.4887688 66 I -2.4879011 0.5279393 0.2956116 0.4034361 -2.4887688 -0.8553310 0.1790172 -0.7514440 -2.2066836 67 I -2.1627616 -0.2336798 0.2305262 -0.0852877 -2.9864243 -0.0272932 0.2927133 0.0992099 -1.4213147 68 I -2.4879011 -0.5279393 0.2956116 -0.4034361 -2.4887688 0.8553310 0.1790172 0.7514440 -2.2066836 69 I -1.4213147 -0.2927133 0.0992099 -0.2305262 -2.1627616 0.2336798 -0.0272932 0.0852877 -2.9864243 70 I -2.1627616 0.2336798 0.2305262 0.0852877 -2.9864243 0.0272932 0.2927133 -0.0992099 -1.4213147 71 I -2.4887688 -0.8553310 0.4034361 -0.7514440 -2.2066836 0.1790172 0.5279393 0.2956116 -2.4879011 72 I -2.2066836 0.1790172 0.7514440 0.2956116 -2.4879011 -0.5279393 0.8553310 -0.4034361 -2.4887688 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] 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: 0.32, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.492 ( 0.000 0.000 0.000) 0.000 0.531 ( 0.000 0.000 0.000) 0.000 0.531 ( 0.000 0.000 0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.642 ( 0.000 0.000 0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.036 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.224 ( 0.000 0.000 0.000) 0.000 6.224 ( 0.000 0.000 0.000) 0.000 6.224 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.498 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.312 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 0.000 0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 7.358 ( 0.000 0.000 0.000) 0.000 7.877 ( 0.000 0.000 0.000) 0.000 7.883 ( 0.000 0.000 0.000) 0.000 7.883 ( 0.000 0.000 0.000) 0.000 7.883 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 10.093 0.000 0.000) 10.093 0.220 ( 10.619 0.000 0.000) 10.619 0.379 ( 10.003 0.000 0.000) 10.003 0.474 ( -2.997 0.000 0.000) 2.997 0.502 ( -4.997 0.000 0.000) 4.997 0.522 ( -8.013 0.000 0.000) 8.013 0.547 ( -4.941 0.000 0.000) 4.941 0.551 ( 1.202 0.000 0.000) 1.202 0.566 ( -3.337 0.000 0.000) 3.337 0.579 ( -1.249 0.000 0.000) 1.249 0.597 ( -3.809 0.000 0.000) 3.809 0.600 ( 2.055 0.000 0.000) 2.055 0.630 ( -1.922 0.000 0.000) 1.922 0.632 ( -0.580 0.000 0.000) 0.580 0.657 ( -1.106 0.000 0.000) 1.106 0.663 ( 0.855 0.000 0.000) 0.855 0.681 ( 1.716 0.000 0.000) 1.716 0.699 ( 2.663 0.000 0.000) 2.663 0.709 ( -0.278 0.000 0.000) 0.278 0.729 ( 2.272 0.000 0.000) 2.272 0.737 ( -1.999 0.000 0.000) 1.999 0.743 ( 0.170 0.000 0.000) 0.170 0.754 ( -0.281 0.000 0.000) 0.281 0.783 ( 0.594 0.000 0.000) 0.594 0.783 ( 0.619 0.000 0.000) 0.619 0.802 ( -0.823 0.000 0.000) 0.823 0.817 ( -1.044 0.000 0.000) 1.044 0.834 ( -2.413 0.000 0.000) 2.413 0.846 ( -0.945 0.000 0.000) 0.945 0.865 ( 2.280 0.000 0.000) 2.280 0.870 ( -0.071 0.000 0.000) 0.071 0.882 ( 0.662 0.000 0.000) 0.662 0.893 ( -1.356 0.000 0.000) 1.356 0.896 ( 0.535 0.000 0.000) 0.535 0.903 ( 1.634 0.000 0.000) 1.634 0.921 ( 0.170 0.000 0.000) 0.170 0.925 ( 2.037 0.000 0.000) 2.037 0.941 ( 0.741 0.000 0.000) 0.741 0.947 ( -0.069 0.000 0.000) 0.069 0.964 ( -0.981 0.000 0.000) 0.981 0.968 ( 0.504 0.000 0.000) 0.504 0.994 ( 1.040 0.000 0.000) 1.040 0.999 ( -2.988 0.000 0.000) 2.988 1.020 ( -0.144 0.000 0.000) 0.144 1.025 ( -1.810 0.000 0.000) 1.810 1.026 ( -1.814 0.000 0.000) 1.814 1.038 ( 2.234 0.000 0.000) 2.234 1.063 ( 0.636 0.000 0.000) 0.636 1.086 ( 1.152 0.000 0.000) 1.152 1.088 ( -0.359 0.000 0.000) 0.359 1.092 ( -0.449 0.000 0.000) 0.449 1.108 ( -1.085 0.000 0.000) 1.085 1.113 ( 0.892 0.000 0.000) 0.892 1.128 ( 1.251 0.000 0.000) 1.251 1.139 ( 2.886 0.000 0.000) 2.886 1.147 ( -0.358 0.000 0.000) 0.358 1.158 ( -1.045 0.000 0.000) 1.045 1.166 ( -1.745 0.000 0.000) 1.745 1.178 ( -0.969 0.000 0.000) 0.969 1.182 ( -0.263 0.000 0.000) 0.263 1.208 ( 0.211 0.000 0.000) 0.211 1.222 ( -2.188 0.000 0.000) 2.188 1.232 ( -0.904 0.000 0.000) 0.904 1.234 ( 0.943 0.000 0.000) 0.943 1.265 ( -0.668 0.000 0.000) 0.668 1.278 ( 1.659 0.000 0.000) 1.659 1.279 ( 2.433 0.000 0.000) 2.433 1.293 ( -2.086 0.000 0.000) 2.086 1.303 ( -3.888 0.000 0.000) 3.888 1.328 ( 1.013 0.000 0.000) 1.013 1.328 ( -1.789 0.000 0.000) 1.789 1.328 ( 1.542 0.000 0.000) 1.542 1.332 ( 1.858 0.000 0.000) 1.858 1.341 ( -0.127 0.000 0.000) 0.127 1.355 ( -0.967 0.000 0.000) 0.967 1.366 ( -0.402 0.000 0.000) 0.402 1.369 ( -1.576 0.000 0.000) 1.576 1.392 ( -0.509 0.000 0.000) 0.509 1.393 ( -1.580 0.000 0.000) 1.580 1.404 ( -1.658 0.000 0.000) 1.658 1.419 ( -1.606 0.000 0.000) 1.606 1.421 ( 1.753 0.000 0.000) 1.753 1.427 ( 0.430 0.000 0.000) 0.430 1.430 ( 0.803 0.000 0.000) 0.803 1.443 ( 1.190 0.000 0.000) 1.190 1.463 ( -0.701 0.000 0.000) 0.701 1.472 ( -0.994 0.000 0.000) 0.994 1.488 ( 0.428 0.000 0.000) 0.428 1.506 ( 1.443 0.000 0.000) 1.443 1.511 ( 1.598 0.000 0.000) 1.598 1.519 ( 0.016 0.000 0.000) 0.016 1.525 ( -0.036 0.000 0.000) 0.036 1.558 ( -0.027 0.000 0.000) 0.027 1.559 ( -0.038 0.000 0.000) 0.038 1.574 ( 1.180 0.000 0.000) 1.180 1.575 ( 0.553 0.000 0.000) 0.553 1.599 ( 0.259 0.000 0.000) 0.259 1.602 ( -0.078 0.000 0.000) 0.078 1.605 ( 1.326 0.000 0.000) 1.326 1.615 ( 0.899 0.000 0.000) 0.899 1.620 ( 2.013 0.000 0.000) 2.013 1.641 ( 0.943 0.000 0.000) 0.943 1.660 ( -0.755 0.000 0.000) 0.755 1.678 ( 3.241 0.000 0.000) 3.241 1.679 ( -0.492 0.000 0.000) 0.492 1.706 ( 0.871 0.000 0.000) 0.871 1.716 ( -1.353 0.000 0.000) 1.353 1.720 ( 0.326 0.000 0.000) 0.326 1.738 ( 0.009 0.000 0.000) 0.009 1.745 ( 2.034 0.000 0.000) 2.034 1.770 ( -0.399 0.000 0.000) 0.399 1.791 ( 2.268 0.000 0.000) 2.268 1.803 ( -0.965 0.000 0.000) 0.965 1.811 ( -0.245 0.000 0.000) 0.245 1.852 ( 0.178 0.000 0.000) 0.178 1.874 ( 1.155 0.000 0.000) 1.155 1.877 ( 3.516 0.000 0.000) 3.516 1.881 ( -1.137 0.000 0.000) 1.137 1.906 ( -2.748 0.000 0.000) 2.748 1.941 ( -2.026 0.000 0.000) 2.026 1.988 ( 1.323 0.000 0.000) 1.323 2.075 ( -0.331 0.000 0.000) 0.331 2.088 ( -0.983 0.000 0.000) 0.983 2.095 ( -0.742 0.000 0.000) 0.742 2.105 ( 0.204 0.000 0.000) 0.204 2.129 ( -0.279 0.000 0.000) 0.279 2.138 ( 0.600 0.000 0.000) 0.600 2.151 ( -0.336 0.000 0.000) 0.336 2.162 ( 0.519 0.000 0.000) 0.519 2.173 ( -0.343 0.000 0.000) 0.343 2.180 ( -0.396 0.000 0.000) 0.396 2.191 ( -1.383 0.000 0.000) 1.383 2.256 ( -0.241 0.000 0.000) 0.241 2.288 ( -6.039 0.000 0.000) 6.039 2.401 ( 1.909 0.000 0.000) 1.909 2.408 ( 0.025 0.000 0.000) 0.025 2.460 ( 0.040 0.000 0.000) 0.040 2.461 ( -0.614 0.000 0.000) 0.614 2.468 ( 0.481 0.000 0.000) 0.481 2.470 ( -2.288 0.000 0.000) 2.288 2.506 ( 0.658 0.000 0.000) 0.658 2.519 ( -1.725 0.000 0.000) 1.725 2.542 ( 0.219 0.000 0.000) 0.219 2.553 ( -0.368 0.000 0.000) 0.368 2.567 ( 0.245 0.000 0.000) 0.245 2.599 ( -1.915 0.000 0.000) 1.915 2.667 ( -0.779 0.000 0.000) 0.779 2.685 ( -1.333 0.000 0.000) 1.333 2.777 ( 3.462 0.000 0.000) 3.462 2.927 ( -2.721 0.000 0.000) 2.721 3.006 ( 1.851 0.000 0.000) 1.851 3.055 ( 1.274 0.000 0.000) 1.274 3.169 ( 0.471 0.000 0.000) 0.471 3.176 ( -0.236 0.000 0.000) 0.236 3.214 ( 1.092 0.000 0.000) 1.092 3.226 ( -0.547 0.000 0.000) 0.547 3.226 ( 0.882 0.000 0.000) 0.882 3.241 ( 0.459 0.000 0.000) 0.459 3.253 ( 0.724 0.000 0.000) 0.724 3.268 ( 1.964 0.000 0.000) 1.964 3.276 ( 0.232 0.000 0.000) 0.232 3.327 ( 9.854 0.000 0.000) 9.854 3.358 ( -2.231 0.000 0.000) 2.231 3.679 ( 0.518 0.000 0.000) 0.518 3.711 ( -0.648 0.000 0.000) 0.648 3.724 ( 0.496 0.000 0.000) 0.496 3.754 ( -0.857 0.000 0.000) 0.857 3.817 ( -8.833 0.000 0.000) 8.833 4.127 ( 0.671 0.000 0.000) 0.671 4.133 ( 0.758 0.000 0.000) 0.758 4.206 ( 8.224 0.000 0.000) 8.224 4.585 ( -7.728 0.000 0.000) 7.728 5.879 ( -0.678 0.000 0.000) 0.678 5.883 ( -0.969 0.000 0.000) 0.969 5.915 ( 0.837 0.000 0.000) 0.837 5.940 ( -2.135 0.000 0.000) 2.135 6.017 ( -1.167 0.000 0.000) 1.167 6.029 ( -0.413 0.000 0.000) 0.413 6.036 ( 0.384 0.000 0.000) 0.384 6.076 ( 0.663 0.000 0.000) 0.663 6.124 ( 4.724 0.000 0.000) 4.724 6.173 ( -2.416 0.000 0.000) 2.416 6.239 ( -1.008 0.000 0.000) 1.008 6.259 ( 1.411 0.000 0.000) 1.411 6.311 ( 0.023 0.000 0.000) 0.023 6.339 ( 3.570 0.000 0.000) 3.570 6.395 ( -6.127 0.000 0.000) 6.127 6.484 ( -2.469 0.000 0.000) 2.469 6.583 ( 6.929 0.000 0.000) 6.929 6.677 ( 2.060 0.000 0.000) 2.060 6.739 ( 5.994 0.000 0.000) 5.994 6.741 ( 5.620 0.000 0.000) 5.620 6.869 ( -7.757 0.000 0.000) 7.757 6.970 ( -3.449 0.000 0.000) 3.449 6.995 ( -4.693 0.000 0.000) 4.693 7.055 ( -3.921 0.000 0.000) 3.921 7.096 ( 1.837 0.000 0.000) 1.837 7.136 ( 2.308 0.000 0.000) 2.308 7.160 ( -1.468 0.000 0.000) 1.468 7.172 ( 0.097 0.000 0.000) 0.097 7.189 ( -0.349 0.000 0.000) 0.349 7.211 ( -0.459 0.000 0.000) 0.459 7.268 ( 3.202 0.000 0.000) 3.202 7.290 ( -0.452 0.000 0.000) 0.452 7.302 ( -0.282 0.000 0.000) 0.282 7.306 ( 0.210 0.000 0.000) 0.210 7.324 ( 0.524 0.000 0.000) 0.524 7.325 ( 0.375 0.000 0.000) 0.375 7.343 ( 0.374 0.000 0.000) 0.374 7.345 ( -0.780 0.000 0.000) 0.780 7.366 ( 0.261 0.000 0.000) 0.261 7.367 ( 0.150 0.000 0.000) 0.150 7.878 ( 0.125 0.000 0.000) 0.125 7.882 ( -0.051 0.000 0.000) 0.051 7.883 ( 0.030 0.000 0.000) 0.030 7.884 ( 0.029 0.000 0.000) 0.029 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( -3.496 0.000 0.000) 3.496 0.341 ( 3.496 0.000 0.000) 3.496 0.394 ( -6.419 0.000 0.000) 6.419 0.394 ( 6.419 0.000 0.000) 6.419 0.416 ( -3.546 0.000 0.000) 3.546 0.416 ( 3.546 0.000 0.000) 3.546 0.476 ( -0.776 0.000 0.000) 0.776 0.476 ( 0.776 0.000 0.000) 0.776 0.574 ( -0.660 0.000 0.000) 0.660 0.574 ( 0.660 0.000 0.000) 0.660 0.584 ( -0.203 0.000 0.000) 0.203 0.584 ( 0.203 0.000 0.000) 0.203 0.639 ( -0.529 0.000 0.000) 0.529 0.639 ( 0.529 0.000 0.000) 0.529 0.689 ( -2.008 0.000 0.000) 2.008 0.689 ( 2.008 0.000 0.000) 2.008 0.711 ( -0.740 0.000 0.000) 0.740 0.711 ( 0.740 0.000 0.000) 0.740 0.717 ( -1.507 0.000 0.000) 1.507 0.717 ( 1.507 0.000 0.000) 1.507 0.752 ( -1.553 0.000 0.000) 1.553 0.752 ( 1.553 0.000 0.000) 1.553 0.775 ( -1.372 0.000 0.000) 1.372 0.775 ( 1.372 0.000 0.000) 1.372 0.812 ( -1.388 0.000 0.000) 1.388 0.812 ( 1.388 0.000 0.000) 1.388 0.817 ( -2.077 0.000 0.000) 2.077 0.817 ( 2.077 0.000 0.000) 2.077 0.840 ( -1.664 0.000 0.000) 1.664 0.840 ( 1.664 0.000 0.000) 1.664 0.867 ( -1.966 0.000 0.000) 1.966 0.867 ( 1.966 0.000 0.000) 1.966 0.914 ( -1.661 0.000 0.000) 1.661 0.914 ( 1.661 0.000 0.000) 1.661 0.925 ( -1.793 0.000 0.000) 1.793 0.925 ( 1.793 0.000 0.000) 1.793 0.934 ( -2.070 0.000 0.000) 2.070 0.934 ( 2.070 0.000 0.000) 2.070 0.966 ( -1.383 0.000 0.000) 1.383 0.966 ( 1.383 0.000 0.000) 1.383 0.974 ( -3.108 0.000 0.000) 3.108 0.974 ( 3.108 0.000 0.000) 3.108 0.992 ( -1.227 0.000 0.000) 1.227 0.992 ( 1.227 0.000 0.000) 1.227 1.008 ( -2.263 0.000 0.000) 2.263 1.008 ( 2.263 0.000 0.000) 2.263 1.073 ( -0.686 0.000 0.000) 0.686 1.073 ( 0.686 0.000 0.000) 0.686 1.079 ( -0.508 0.000 0.000) 0.508 1.079 ( 0.508 0.000 0.000) 0.508 1.106 ( -0.095 0.000 0.000) 0.095 1.106 ( 0.095 0.000 0.000) 0.095 1.124 ( -0.874 0.000 0.000) 0.874 1.124 ( 0.874 0.000 0.000) 0.874 1.144 ( -0.510 0.000 0.000) 0.510 1.144 ( 0.510 0.000 0.000) 0.510 1.163 ( -2.072 0.000 0.000) 2.072 1.163 ( 2.072 0.000 0.000) 2.072 1.172 ( -0.618 0.000 0.000) 0.618 1.172 ( 0.618 0.000 0.000) 0.618 1.203 ( -1.560 0.000 0.000) 1.560 1.203 ( 1.560 0.000 0.000) 1.560 1.233 ( -0.764 0.000 0.000) 0.764 1.233 ( 0.764 0.000 0.000) 0.764 1.243 ( -0.850 0.000 0.000) 0.850 1.243 ( 0.850 0.000 0.000) 0.850 1.300 ( -1.782 0.000 0.000) 1.782 1.300 ( 1.782 0.000 0.000) 1.782 1.306 ( -0.519 0.000 0.000) 0.519 1.306 ( 0.519 0.000 0.000) 0.519 1.321 ( -0.549 0.000 0.000) 0.549 1.321 ( 0.549 0.000 0.000) 0.549 1.349 ( -0.724 0.000 0.000) 0.724 1.349 ( 0.724 0.000 0.000) 0.724 1.356 ( -0.576 0.000 0.000) 0.576 1.356 ( 0.576 0.000 0.000) 0.576 1.373 ( -0.049 0.000 0.000) 0.049 1.373 ( 0.049 0.000 0.000) 0.049 1.383 ( -1.120 0.000 0.000) 1.120 1.383 ( 1.120 0.000 0.000) 1.120 1.417 ( -1.130 0.000 0.000) 1.130 1.417 ( 1.130 0.000 0.000) 1.130 1.436 ( -0.586 0.000 0.000) 0.586 1.436 ( 0.586 0.000 0.000) 0.586 1.454 ( -0.324 0.000 0.000) 0.324 1.454 ( 0.324 0.000 0.000) 0.324 1.474 ( -1.384 0.000 0.000) 1.384 1.474 ( 1.384 0.000 0.000) 1.384 1.515 ( -0.420 0.000 0.000) 0.420 1.515 ( 0.420 0.000 0.000) 0.420 1.522 ( -0.189 0.000 0.000) 0.189 1.522 ( 0.189 0.000 0.000) 0.189 1.564 ( -0.256 0.000 0.000) 0.256 1.564 ( 0.256 0.000 0.000) 0.256 1.585 ( -0.608 0.000 0.000) 0.608 1.585 ( 0.608 0.000 0.000) 0.608 1.601 ( -0.426 0.000 0.000) 0.426 1.601 ( 0.426 0.000 0.000) 0.426 1.631 ( -1.116 0.000 0.000) 1.116 1.631 ( 1.116 0.000 0.000) 1.116 1.656 ( -0.890 0.000 0.000) 0.890 1.656 ( 0.890 0.000 0.000) 0.890 1.665 ( -0.010 0.000 0.000) 0.010 1.665 ( 0.010 0.000 0.000) 0.010 1.680 ( -1.892 0.000 0.000) 1.892 1.680 ( 1.892 0.000 0.000) 1.892 1.743 ( -0.320 0.000 0.000) 0.320 1.743 ( 0.320 0.000 0.000) 0.320 1.759 ( -3.928 0.000 0.000) 3.928 1.759 ( 3.928 0.000 0.000) 3.928 1.778 ( -2.232 0.000 0.000) 2.232 1.778 ( 2.232 0.000 0.000) 2.232 1.800 ( -2.588 0.000 0.000) 2.588 1.800 ( 2.588 0.000 0.000) 2.588 1.850 ( -2.960 0.000 0.000) 2.960 1.850 ( 2.960 0.000 0.000) 2.960 1.886 ( -0.481 0.000 0.000) 0.481 1.886 ( 0.481 0.000 0.000) 0.481 1.918 ( -0.645 0.000 0.000) 0.645 1.918 ( 0.645 0.000 0.000) 0.645 2.043 ( -4.152 0.000 0.000) 4.152 2.043 ( 4.152 0.000 0.000) 4.152 2.078 ( -0.592 0.000 0.000) 0.592 2.078 ( 0.592 0.000 0.000) 0.592 2.112 ( -0.873 0.000 0.000) 0.873 2.112 ( 0.873 0.000 0.000) 0.873 2.146 ( -0.018 0.000 0.000) 0.018 2.146 ( 0.018 0.000 0.000) 0.018 2.155 ( -0.552 0.000 0.000) 0.552 2.155 ( 0.552 0.000 0.000) 0.552 2.178 ( -0.437 0.000 0.000) 0.437 2.178 ( 0.437 0.000 0.000) 0.437 2.250 ( -0.212 0.000 0.000) 0.212 2.250 ( 0.212 0.000 0.000) 0.212 2.427 ( -1.797 0.000 0.000) 1.797 2.427 ( 1.797 0.000 0.000) 1.797 2.450 ( -2.555 0.000 0.000) 2.555 2.450 ( 2.555 0.000 0.000) 2.555 2.465 ( -0.327 0.000 0.000) 0.327 2.465 ( 0.327 0.000 0.000) 0.327 2.495 ( -0.858 0.000 0.000) 0.858 2.495 ( 0.858 0.000 0.000) 0.858 2.549 ( -0.354 0.000 0.000) 0.354 2.549 ( 0.354 0.000 0.000) 0.354 2.575 ( -0.711 0.000 0.000) 0.711 2.575 ( 0.711 0.000 0.000) 0.711 2.665 ( -0.663 0.000 0.000) 0.663 2.665 ( 0.663 0.000 0.000) 0.663 2.855 ( -4.411 0.000 0.000) 4.411 2.855 ( 4.411 0.000 0.000) 4.411 3.042 ( -1.680 0.000 0.000) 1.680 3.042 ( 1.680 0.000 0.000) 1.680 3.173 ( -0.121 0.000 0.000) 0.121 3.173 ( 0.121 0.000 0.000) 0.121 3.218 ( -0.232 0.000 0.000) 0.232 3.218 ( 0.232 0.000 0.000) 0.232 3.245 ( -0.381 0.000 0.000) 0.381 3.245 ( 0.381 0.000 0.000) 0.381 3.266 ( -0.606 0.000 0.000) 0.606 3.266 ( 0.606 0.000 0.000) 0.606 3.310 ( -2.465 0.000 0.000) 2.465 3.310 ( 2.465 0.000 0.000) 2.465 3.586 ( -13.759 0.000 0.000) 13.759 3.586 ( 13.759 0.000 0.000) 13.759 3.698 ( -0.442 0.000 0.000) 0.442 3.698 ( 0.442 0.000 0.000) 0.442 3.737 ( -0.895 0.000 0.000) 0.895 3.737 ( 0.895 0.000 0.000) 0.895 4.138 ( -0.281 0.000 0.000) 0.281 4.138 ( 0.281 0.000 0.000) 0.281 4.399 ( -10.956 0.000 0.000) 10.956 4.399 ( 10.956 0.000 0.000) 10.956 5.872 ( -0.076 0.000 0.000) 0.076 5.872 ( 0.076 0.000 0.000) 0.076 5.923 ( -0.141 0.000 0.000) 0.141 5.923 ( 0.141 0.000 0.000) 0.141 6.014 ( -0.774 0.000 0.000) 0.774 6.014 ( 0.774 0.000 0.000) 0.774 6.058 ( -1.850 0.000 0.000) 1.850 6.058 ( 1.850 0.000 0.000) 1.850 6.162 ( -0.683 0.000 0.000) 0.683 6.162 ( 0.683 0.000 0.000) 0.683 6.259 ( -2.904 0.000 0.000) 2.904 6.259 ( 2.904 0.000 0.000) 2.904 6.309 ( -1.071 0.000 0.000) 1.071 6.309 ( 1.071 0.000 0.000) 1.071 6.427 ( -3.943 0.000 0.000) 3.943 6.427 ( 3.943 0.000 0.000) 3.943 6.719 ( -7.133 0.000 0.000) 7.133 6.719 ( 7.133 0.000 0.000) 7.133 6.748 ( -4.353 0.000 0.000) 4.353 6.748 ( 4.353 0.000 0.000) 4.353 6.874 ( -6.333 0.000 0.000) 6.333 6.874 ( 6.333 0.000 0.000) 6.333 6.976 ( -3.404 0.000 0.000) 3.404 6.976 ( 3.404 0.000 0.000) 3.404 7.125 ( -1.685 0.000 0.000) 1.685 7.125 ( 1.685 0.000 0.000) 1.685 7.173 ( -0.548 0.000 0.000) 0.548 7.173 ( 0.548 0.000 0.000) 0.548 7.191 ( -1.131 0.000 0.000) 1.131 7.191 ( 1.131 0.000 0.000) 1.131 7.288 ( -0.156 0.000 0.000) 0.156 7.288 ( 0.156 0.000 0.000) 0.156 7.320 ( -0.569 0.000 0.000) 0.569 7.320 ( 0.569 0.000 0.000) 0.569 7.323 ( -0.771 0.000 0.000) 0.771 7.323 ( 0.771 0.000 0.000) 0.771 7.339 ( -0.348 0.000 0.000) 0.348 7.339 ( 0.348 0.000 0.000) 0.348 7.368 ( -0.005 0.000 0.000) 0.005 7.368 ( 0.005 0.000 0.000) 0.005 7.881 ( -0.093 0.000 0.000) 0.093 7.881 ( 0.093 0.000 0.000) 0.093 7.884 ( -0.019 0.000 0.000) 0.019 7.884 ( 0.019 0.000 0.000) 0.019 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 6.097 4.518 0.000) 7.588 0.293 ( 7.093 6.465 0.000) 9.598 0.429 ( -4.593 -3.501 0.000) 5.775 0.460 ( -2.470 -4.455 0.000) 5.094 0.468 ( -4.773 -3.207 0.000) 5.750 0.508 ( -0.049 -3.258 0.000) 3.259 0.514 ( -3.745 -2.416 0.000) 4.457 0.527 ( -2.417 -4.944 0.000) 5.503 0.546 ( -0.489 -2.003 0.000) 2.062 0.567 ( -5.423 -1.186 0.000) 5.551 0.571 ( -0.651 -1.602 0.000) 1.729 0.605 ( -2.001 0.904 0.000) 2.196 0.610 ( -1.753 0.669 0.000) 1.877 0.622 ( 0.427 1.422 0.000) 1.485 0.645 ( 1.035 -0.075 0.000) 1.038 0.653 ( 0.131 -1.138 0.000) 1.145 0.678 ( 1.922 2.239 0.000) 2.951 0.688 ( 2.543 -0.869 0.000) 2.688 0.704 ( -0.913 1.440 0.000) 1.705 0.707 ( -1.389 -0.306 0.000) 1.422 0.726 ( 1.025 0.168 0.000) 1.039 0.728 ( -0.152 0.781 0.000) 0.796 0.763 ( -0.558 -0.556 0.000) 0.787 0.776 ( 1.096 0.800 0.000) 1.356 0.794 ( -1.807 -0.953 0.000) 2.043 0.802 ( -0.359 -0.842 0.000) 0.916 0.819 ( 0.546 -1.241 0.000) 1.356 0.827 ( 0.857 0.217 0.000) 0.885 0.841 ( -0.138 -0.091 0.000) 0.165 0.856 ( 0.229 0.394 0.000) 0.456 0.861 ( -1.357 -0.798 0.000) 1.574 0.877 ( 0.486 -0.724 0.000) 0.872 0.888 ( -1.121 -0.075 0.000) 1.124 0.902 ( 1.329 0.497 0.000) 1.418 0.909 ( -0.204 0.354 0.000) 0.409 0.917 ( -0.148 0.133 0.000) 0.199 0.929 ( 0.816 -0.618 0.000) 1.023 0.941 ( -0.763 1.275 0.000) 1.486 0.951 ( 0.454 1.022 0.000) 1.118 0.962 ( -1.288 -1.682 0.000) 2.119 0.990 ( -0.550 0.046 0.000) 0.552 0.992 ( 0.209 -1.338 0.000) 1.354 1.005 ( -0.090 0.288 0.000) 0.302 1.012 ( -1.316 -0.705 0.000) 1.493 1.019 ( -0.352 1.330 0.000) 1.375 1.023 ( 0.577 1.169 0.000) 1.303 1.030 ( -0.557 -2.586 0.000) 2.646 1.049 ( -0.398 0.908 0.000) 0.991 1.061 ( 0.536 0.847 0.000) 1.002 1.082 ( 0.982 0.743 0.000) 1.231 1.096 ( -0.617 -0.628 0.000) 0.881 1.110 ( -0.300 0.062 0.000) 0.306 1.123 ( 1.517 0.522 0.000) 1.604 1.132 ( 0.883 0.563 0.000) 1.047 1.145 ( 0.824 1.972 0.000) 2.137 1.150 ( 0.302 -0.786 0.000) 0.842 1.176 ( 0.316 -0.819 0.000) 0.878 1.179 ( 0.499 -0.092 0.000) 0.507 1.192 ( 0.016 0.606 0.000) 0.606 1.193 ( 0.965 0.606 0.000) 1.140 1.206 ( -0.831 1.158 0.000) 1.425 1.222 ( -0.017 -0.549 0.000) 0.549 1.237 ( 0.339 -0.886 0.000) 0.949 1.239 ( -0.767 0.023 0.000) 0.767 1.259 ( -0.072 -0.947 0.000) 0.950 1.262 ( 0.724 0.323 0.000) 0.793 1.273 ( 0.799 -0.399 0.000) 0.893 1.292 ( 0.097 0.790 0.000) 0.796 1.307 ( -0.478 -0.980 0.000) 1.090 1.312 ( -0.361 -1.862 0.000) 1.897 1.324 ( -0.022 0.028 0.000) 0.036 1.333 ( -0.099 -0.011 0.000) 0.100 1.343 ( 0.122 0.437 0.000) 0.454 1.345 ( 0.554 0.570 0.000) 0.795 1.359 ( -0.742 0.005 0.000) 0.742 1.371 ( 0.026 1.076 0.000) 1.076 1.375 ( -0.679 -0.527 0.000) 0.860 1.387 ( -1.613 0.689 0.000) 1.754 1.390 ( -0.490 0.275 0.000) 0.562 1.399 ( -0.333 -2.179 0.000) 2.204 1.408 ( -0.806 -0.360 0.000) 0.883 1.414 ( -0.018 0.108 0.000) 0.110 1.432 ( 0.346 0.680 0.000) 0.763 1.447 ( 1.421 0.548 0.000) 1.523 1.454 ( 0.569 0.470 0.000) 0.738 1.474 ( 0.684 0.262 0.000) 0.732 1.485 ( 1.165 -0.680 0.000) 1.349 1.491 ( -0.889 0.322 0.000) 0.945 1.500 ( 1.406 -0.584 0.000) 1.523 1.510 ( -0.491 1.519 0.000) 1.597 1.517 ( 0.222 0.232 0.000) 0.322 1.538 ( -0.293 1.504 0.000) 1.532 1.546 ( 0.173 -1.655 0.000) 1.664 1.557 ( -0.841 0.994 0.000) 1.302 1.561 ( -0.151 -1.234 0.000) 1.243 1.582 ( 0.641 -0.829 0.000) 1.048 1.590 ( 0.369 0.170 0.000) 0.406 1.596 ( 0.053 0.735 0.000) 0.737 1.614 ( 0.534 0.473 0.000) 0.713 1.626 ( -0.074 0.923 0.000) 0.926 1.632 ( 1.050 1.423 0.000) 1.768 1.652 ( 1.262 0.840 0.000) 1.516 1.663 ( -0.549 -0.013 0.000) 0.549 1.677 ( 0.871 0.067 0.000) 0.873 1.684 ( -1.812 -0.720 0.000) 1.950 1.695 ( 0.616 0.081 0.000) 0.622 1.719 ( 0.094 0.980 0.000) 0.985 1.726 ( -0.079 -0.515 0.000) 0.521 1.749 ( 0.313 1.690 0.000) 1.719 1.758 ( 1.785 0.925 0.000) 2.010 1.778 ( 0.768 1.480 0.000) 1.667 1.789 ( 1.631 0.499 0.000) 1.706 1.819 ( 0.695 -0.294 0.000) 0.755 1.840 ( 0.726 -0.709 0.000) 1.015 1.847 ( -1.779 0.049 0.000) 1.780 1.858 ( 0.521 0.636 0.000) 0.822 1.865 ( -0.698 0.795 0.000) 1.058 1.893 ( -0.832 -1.030 0.000) 1.323 1.911 ( 1.580 0.179 0.000) 1.590 1.931 ( -0.131 -1.741 0.000) 1.746 1.990 ( 1.105 1.957 0.000) 2.247 2.065 ( -0.621 -0.325 0.000) 0.701 2.082 ( -0.772 -0.763 0.000) 1.086 2.089 ( -1.119 -1.256 0.000) 1.682 2.103 ( 0.364 -0.050 0.000) 0.368 2.132 ( 0.740 0.624 0.000) 0.968 2.144 ( 0.595 1.025 0.000) 1.185 2.162 ( 0.229 0.211 0.000) 0.311 2.166 ( -0.219 0.547 0.000) 0.589 2.173 ( 0.661 0.326 0.000) 0.737 2.194 ( 0.889 0.164 0.000) 0.904 2.199 ( 0.107 -0.020 0.000) 0.109 2.254 ( -0.384 -0.166 0.000) 0.419 2.306 ( -0.113 -2.943 0.000) 2.946 2.324 ( -5.038 -0.132 0.000) 5.040 2.428 ( 1.532 0.612 0.000) 1.650 2.442 ( -1.251 -1.137 0.000) 1.690 2.462 ( -0.017 0.215 0.000) 0.216 2.465 ( -0.000 0.122 0.000) 0.122 2.469 ( 0.157 -0.739 0.000) 0.755 2.501 ( -0.780 -0.903 0.000) 1.193 2.520 ( 0.334 0.194 0.000) 0.387 2.534 ( -0.923 -0.379 0.000) 0.998 2.548 ( -0.032 -0.357 0.000) 0.358 2.563 ( -0.091 -0.175 0.000) 0.197 2.587 ( -0.854 -0.981 0.000) 1.300 2.653 ( -1.291 -0.942 0.000) 1.598 2.666 ( -1.756 -1.120 0.000) 2.083 2.774 ( 2.181 0.495 0.000) 2.236 2.916 ( -2.226 -3.836 0.000) 4.435 2.959 ( -3.339 -1.484 0.000) 3.654 3.014 ( -3.805 -1.787 0.000) 4.203 3.193 ( 0.430 0.294 0.000) 0.521 3.205 ( 0.322 0.154 0.000) 0.357 3.221 ( 0.732 -0.365 0.000) 0.818 3.222 ( -1.058 1.157 0.000) 1.568 3.240 ( 0.914 -0.964 0.000) 1.329 3.258 ( -0.387 -0.629 0.000) 0.738 3.275 ( 1.496 2.148 0.000) 2.618 3.299 ( 5.503 4.414 0.000) 7.054 3.320 ( 5.071 0.877 0.000) 5.146 3.355 ( 1.170 5.116 0.000) 5.249 3.369 ( 4.705 5.103 0.000) 6.941 3.684 ( 0.272 0.268 0.000) 0.382 3.714 ( -0.751 -0.013 0.000) 0.751 3.718 ( 0.545 -0.416 0.000) 0.685 3.745 ( -1.029 -1.016 0.000) 1.446 3.771 ( -5.245 -4.525 0.000) 6.927 4.140 ( 1.147 0.775 0.000) 1.384 4.182 ( 3.196 1.335 0.000) 3.464 4.200 ( 1.777 3.671 0.000) 4.079 4.517 ( -6.792 -6.770 0.000) 9.590 5.868 ( -0.525 -0.497 0.000) 0.723 5.880 ( -0.929 -0.684 0.000) 1.154 5.904 ( -0.236 -0.575 0.000) 0.622 5.926 ( -1.516 -1.349 0.000) 2.029 5.999 ( -0.657 -0.107 0.000) 0.666 6.014 ( -1.051 -0.471 0.000) 1.152 6.029 ( 0.111 -0.795 0.000) 0.803 6.083 ( -1.166 -1.335 0.000) 1.773 6.157 ( 2.349 0.647 0.000) 2.437 6.182 ( 1.733 2.477 0.000) 3.023 6.241 ( -2.854 -0.525 0.000) 2.902 6.260 ( 1.094 -2.628 0.000) 2.847 6.307 ( 1.896 2.363 0.000) 3.030 6.349 ( 1.175 5.139 0.000) 5.272 6.426 ( 1.254 -0.293 0.000) 1.288 6.517 ( 1.436 -0.506 0.000) 1.523 6.573 ( 2.080 3.500 0.000) 4.071 6.675 ( 0.699 0.505 0.000) 0.862 6.766 ( 0.822 1.010 0.000) 1.302 6.790 ( -1.718 -1.945 0.000) 2.595 6.810 ( 1.005 0.983 0.000) 1.406 6.965 ( -1.383 -1.456 0.000) 2.008 6.973 ( -1.190 -1.216 0.000) 1.701 7.051 ( -1.069 -1.845 0.000) 2.132 7.088 ( -1.198 0.150 0.000) 1.208 7.099 ( -1.527 -0.479 0.000) 1.600 7.158 ( -0.378 -2.057 0.000) 2.092 7.164 ( -0.886 -1.191 0.000) 1.484 7.197 ( 0.814 1.089 0.000) 1.360 7.219 ( -0.025 0.313 0.000) 0.314 7.264 ( -0.250 -0.814 0.000) 0.851 7.279 ( -1.388 -0.924 0.000) 1.667 7.305 ( 1.073 1.005 0.000) 1.470 7.320 ( 0.850 1.186 0.000) 1.459 7.326 ( 0.476 0.267 0.000) 0.546 7.336 ( 0.076 0.587 0.000) 0.592 7.345 ( 0.540 0.108 0.000) 0.551 7.355 ( 0.893 0.060 0.000) 0.895 7.360 ( -0.434 0.311 0.000) 0.534 7.371 ( 0.217 0.214 0.000) 0.305 7.880 ( 0.099 0.098 0.000) 0.139 7.882 ( -0.010 -0.010 0.000) 0.014 7.883 ( 0.029 0.028 0.000) 0.040 7.884 ( 0.021 0.022 0.000) 0.031 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( -2.523 -0.270 0.000) 2.538 0.330 ( 2.523 -0.270 0.000) 2.538 0.388 ( -1.801 -1.914 0.000) 2.628 0.388 ( 1.801 -1.914 0.000) 2.628 0.460 ( -5.292 0.016 0.000) 5.292 0.460 ( 5.292 0.016 0.000) 5.292 0.484 ( -2.446 -0.188 0.000) 2.453 0.484 ( 2.446 -0.188 0.000) 2.453 0.501 ( -0.580 -3.764 0.000) 3.808 0.501 ( 0.580 -3.764 0.000) 3.808 0.568 ( -1.819 -2.217 0.000) 2.868 0.568 ( 1.819 -2.217 0.000) 2.868 0.609 ( -1.997 -2.960 0.000) 3.571 0.609 ( 1.997 -2.960 0.000) 3.571 0.654 ( -0.624 -0.002 0.000) 0.624 0.654 ( 0.624 -0.002 0.000) 0.624 0.691 ( -1.641 -1.322 0.000) 2.107 0.691 ( 1.641 -1.322 0.000) 2.107 0.718 ( -1.586 -0.659 0.000) 1.717 0.718 ( 1.586 -0.659 0.000) 1.717 0.754 ( -0.921 0.291 0.000) 0.966 0.754 ( 0.921 0.291 0.000) 0.966 0.768 ( -1.663 -0.396 0.000) 1.709 0.768 ( 1.663 -0.396 0.000) 1.709 0.804 ( -2.239 -0.736 0.000) 2.357 0.804 ( 2.239 -0.736 0.000) 2.357 0.820 ( -0.567 0.260 0.000) 0.624 0.820 ( 0.567 0.260 0.000) 0.624 0.840 ( -0.927 0.312 0.000) 0.978 0.840 ( 0.927 0.312 0.000) 0.978 0.858 ( -0.426 -0.255 0.000) 0.497 0.858 ( 0.426 -0.255 0.000) 0.497 0.909 ( -0.442 -0.513 0.000) 0.677 0.909 ( 0.442 -0.513 0.000) 0.677 0.918 ( -1.205 -0.698 0.000) 1.392 0.918 ( 1.205 -0.698 0.000) 1.392 0.935 ( -1.406 -0.316 0.000) 1.441 0.935 ( 1.406 -0.316 0.000) 1.441 0.965 ( -1.143 -1.548 0.000) 1.924 0.965 ( 1.143 -1.548 0.000) 1.924 0.985 ( -1.074 0.898 0.000) 1.400 0.985 ( 1.074 0.898 0.000) 1.400 0.992 ( -1.988 1.108 0.000) 2.276 0.992 ( 1.988 1.108 0.000) 2.276 1.015 ( -0.325 0.607 0.000) 0.689 1.015 ( 0.325 0.607 0.000) 0.689 1.039 ( -1.093 0.235 0.000) 1.118 1.039 ( 1.093 0.235 0.000) 1.118 1.088 ( -0.372 0.262 0.000) 0.455 1.088 ( 0.372 0.262 0.000) 0.455 1.107 ( -1.279 1.398 0.000) 1.895 1.107 ( 1.279 1.398 0.000) 1.895 1.132 ( -1.448 0.481 0.000) 1.526 1.132 ( 1.448 0.481 0.000) 1.526 1.160 ( -1.992 0.113 0.000) 1.995 1.160 ( 1.992 0.113 0.000) 1.995 1.182 ( -0.581 -0.355 0.000) 0.681 1.182 ( 0.581 -0.355 0.000) 0.681 1.194 ( -1.587 0.502 0.000) 1.664 1.194 ( 1.587 0.502 0.000) 1.664 1.208 ( -1.134 2.515 0.000) 2.759 1.208 ( 1.134 2.515 0.000) 2.759 1.236 ( -0.842 -0.943 0.000) 1.264 1.236 ( 0.842 -0.943 0.000) 1.264 1.260 ( -1.629 0.885 0.000) 1.854 1.260 ( 1.629 0.885 0.000) 1.854 1.295 ( -0.922 0.136 0.000) 0.932 1.295 ( 0.922 0.136 0.000) 0.932 1.305 ( -0.187 -0.386 0.000) 0.429 1.305 ( 0.187 -0.386 0.000) 0.429 1.328 ( -0.673 0.319 0.000) 0.745 1.328 ( 0.673 0.319 0.000) 0.745 1.336 ( -0.927 -0.414 0.000) 1.015 1.336 ( 0.927 -0.414 0.000) 1.015 1.360 ( -0.530 0.037 0.000) 0.531 1.360 ( 0.530 0.037 0.000) 0.531 1.373 ( -0.719 -0.102 0.000) 0.726 1.373 ( 0.719 -0.102 0.000) 0.726 1.385 ( -0.790 0.468 0.000) 0.918 1.385 ( 0.790 0.468 0.000) 0.918 1.405 ( -1.067 -0.841 0.000) 1.358 1.405 ( 1.067 -0.841 0.000) 1.358 1.440 ( -0.667 0.361 0.000) 0.759 1.440 ( 0.667 0.361 0.000) 0.759 1.478 ( -0.484 0.483 0.000) 0.684 1.478 ( 0.484 0.483 0.000) 0.684 1.493 ( -0.904 1.601 0.000) 1.839 1.493 ( 0.904 1.601 0.000) 1.839 1.504 ( -1.057 0.118 0.000) 1.064 1.504 ( 1.057 0.118 0.000) 1.064 1.524 ( -0.641 0.677 0.000) 0.932 1.524 ( 0.641 0.677 0.000) 0.932 1.556 ( -0.574 -1.408 0.000) 1.521 1.556 ( 0.574 -1.408 0.000) 1.521 1.569 ( -1.568 -1.662 0.000) 2.285 1.569 ( 1.568 -1.662 0.000) 2.285 1.599 ( -0.525 -0.433 0.000) 0.681 1.599 ( 0.525 -0.433 0.000) 0.681 1.629 ( -0.709 -0.107 0.000) 0.717 1.629 ( 0.709 -0.107 0.000) 0.717 1.640 ( -0.824 1.355 0.000) 1.586 1.640 ( 0.824 1.355 0.000) 1.586 1.671 ( -1.040 -0.882 0.000) 1.363 1.671 ( 1.040 -0.882 0.000) 1.363 1.701 ( -0.977 0.563 0.000) 1.128 1.701 ( 0.977 0.563 0.000) 1.128 1.719 ( -1.752 0.373 0.000) 1.792 1.719 ( 1.752 0.373 0.000) 1.792 1.767 ( -3.052 0.206 0.000) 3.059 1.767 ( 3.052 0.206 0.000) 3.059 1.801 ( -1.814 0.193 0.000) 1.824 1.801 ( 1.814 0.193 0.000) 1.824 1.818 ( -1.223 2.270 0.000) 2.578 1.818 ( 1.223 2.270 0.000) 2.578 1.841 ( -1.579 -0.282 0.000) 1.604 1.841 ( 1.579 -0.282 0.000) 1.604 1.888 ( -0.751 -0.934 0.000) 1.199 1.888 ( 0.751 -0.934 0.000) 1.199 1.927 ( -0.538 0.226 0.000) 0.584 1.927 ( 0.538 0.226 0.000) 0.584 2.042 ( -2.849 -0.081 0.000) 2.850 2.042 ( 2.849 -0.081 0.000) 2.850 2.071 ( -0.279 -0.191 0.000) 0.339 2.071 ( 0.279 -0.191 0.000) 0.339 2.134 ( -3.335 1.640 0.000) 3.716 2.134 ( 3.335 1.640 0.000) 3.716 2.150 ( -0.560 1.458 0.000) 1.562 2.150 ( 0.560 1.458 0.000) 1.562 2.163 ( -0.660 0.820 0.000) 1.053 2.163 ( 0.660 0.820 0.000) 1.053 2.195 ( -0.820 1.197 0.000) 1.451 2.195 ( 0.820 1.197 0.000) 1.451 2.248 ( -0.325 -0.108 0.000) 0.343 2.248 ( 0.325 -0.108 0.000) 0.343 2.379 ( -4.165 -4.527 0.000) 6.151 2.379 ( 4.165 -4.527 0.000) 6.151 2.464 ( -0.608 0.237 0.000) 0.652 2.464 ( 0.608 0.237 0.000) 0.652 2.467 ( -0.824 0.436 0.000) 0.932 2.467 ( 0.824 0.436 0.000) 0.932 2.499 ( -1.300 0.647 0.000) 1.452 2.499 ( 1.300 0.647 0.000) 1.452 2.540 ( -0.845 -0.794 0.000) 1.159 2.540 ( 0.845 -0.794 0.000) 1.159 2.572 ( -0.742 -0.544 0.000) 0.920 2.572 ( 0.742 -0.544 0.000) 0.920 2.641 ( -0.371 -1.652 0.000) 1.693 2.641 ( 0.371 -1.652 0.000) 1.693 2.846 ( -4.498 -0.367 0.000) 4.513 2.846 ( 4.498 -0.367 0.000) 4.513 2.948 ( -2.142 -5.187 0.000) 5.612 2.948 ( 2.142 -5.187 0.000) 5.612 3.201 ( -0.719 0.885 0.000) 1.141 3.201 ( 0.719 0.885 0.000) 1.141 3.217 ( -0.548 -0.322 0.000) 0.636 3.217 ( 0.548 -0.322 0.000) 0.636 3.254 ( -0.337 -0.855 0.000) 0.919 3.254 ( 0.337 -0.855 0.000) 0.919 3.305 ( -1.960 -0.311 0.000) 1.985 3.305 ( 1.960 -0.311 0.000) 1.985 3.371 ( -1.332 9.620 0.000) 9.712 3.371 ( 1.332 9.620 0.000) 9.712 3.580 ( -11.813 -1.027 0.000) 11.857 3.580 ( 11.813 -1.027 0.000) 11.857 3.705 ( -0.586 0.592 0.000) 0.833 3.705 ( 0.586 0.592 0.000) 0.833 3.732 ( -0.778 -0.508 0.000) 0.930 3.732 ( 0.778 -0.508 0.000) 0.930 4.165 ( -1.476 2.864 0.000) 3.222 4.165 ( 1.476 2.864 0.000) 3.222 4.352 ( -9.664 -4.542 0.000) 10.678 4.352 ( 9.664 -4.542 0.000) 10.678 5.866 ( -0.340 -0.543 0.000) 0.640 5.866 ( 0.340 -0.543 0.000) 0.640 5.905 ( -0.510 -1.327 0.000) 1.421 5.905 ( 0.510 -1.327 0.000) 1.421 5.999 ( -0.577 -0.379 0.000) 0.690 5.999 ( 0.577 -0.379 0.000) 0.690 6.047 ( -1.786 -1.382 0.000) 2.258 6.047 ( 1.786 -1.382 0.000) 2.258 6.193 ( -2.000 0.736 0.000) 2.131 6.193 ( 2.000 0.736 0.000) 2.131 6.240 ( -2.786 -1.098 0.000) 2.995 6.240 ( 2.786 -1.098 0.000) 2.995 6.344 ( -1.671 5.225 0.000) 5.486 6.344 ( 1.671 5.225 0.000) 5.486 6.482 ( -3.482 3.390 0.000) 4.860 6.482 ( 3.482 3.390 0.000) 4.860 6.676 ( -6.210 -3.469 0.000) 7.113 6.676 ( 6.210 -3.469 0.000) 7.113 6.725 ( -4.053 -2.174 0.000) 4.599 6.725 ( 4.053 -2.174 0.000) 4.599 6.907 ( -5.053 2.375 0.000) 5.584 6.907 ( 5.053 2.375 0.000) 5.584 6.995 ( -3.660 1.912 0.000) 4.129 6.995 ( 3.660 1.912 0.000) 4.129 7.084 ( -0.763 -2.507 0.000) 2.621 7.084 ( 0.763 -2.507 0.000) 2.621 7.153 ( -0.159 -2.307 0.000) 2.312 7.153 ( 0.159 -2.307 0.000) 2.312 7.211 ( -0.735 0.975 0.000) 1.221 7.211 ( 0.735 0.975 0.000) 1.221 7.262 ( -0.223 -1.549 0.000) 1.565 7.262 ( 0.223 -1.549 0.000) 1.565 7.324 ( -0.715 0.337 0.000) 0.790 7.324 ( 0.715 0.337 0.000) 0.790 7.333 ( -0.443 0.839 0.000) 0.949 7.333 ( 0.443 0.839 0.000) 0.949 7.354 ( -0.298 0.636 0.000) 0.703 7.354 ( 0.298 0.636 0.000) 0.703 7.369 ( -0.453 0.251 0.000) 0.518 7.369 ( 0.453 0.251 0.000) 0.518 7.881 ( -0.067 0.050 0.000) 0.084 7.881 ( 0.067 0.050 0.000) 0.084 7.884 ( -0.031 0.022 0.000) 0.038 7.884 ( 0.031 0.022 0.000) 0.038 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -0.817 -3.777 0.000) 3.865 0.314 ( -0.817 3.777 0.000) 3.865 0.379 ( -2.908 -3.275 0.000) 4.380 0.379 ( -2.908 3.275 0.000) 4.380 0.434 ( 2.417 -4.812 0.000) 5.385 0.434 ( 2.417 4.812 0.000) 5.385 0.483 ( -0.668 -1.547 0.000) 1.685 0.483 ( -0.668 1.547 0.000) 1.685 0.521 ( -4.767 -1.604 0.000) 5.030 0.521 ( -4.767 1.604 0.000) 5.030 0.592 ( -1.939 -1.278 0.000) 2.322 0.592 ( -1.939 1.278 0.000) 2.322 0.619 ( -3.795 -1.142 0.000) 3.963 0.619 ( -3.795 1.142 0.000) 3.963 0.646 ( 1.661 -1.177 0.000) 2.036 0.646 ( 1.661 1.177 0.000) 2.036 0.693 ( -2.726 -2.911 0.000) 3.988 0.693 ( -2.726 2.911 0.000) 3.988 0.717 ( -0.188 -1.099 0.000) 1.115 0.717 ( -0.188 1.099 0.000) 1.115 0.741 ( -2.085 -1.810 0.000) 2.761 0.741 ( -2.085 1.810 0.000) 2.761 0.776 ( 1.772 -0.282 0.000) 1.794 0.776 ( 1.772 0.282 0.000) 1.794 0.792 ( 0.598 -0.833 0.000) 1.026 0.792 ( 0.598 0.833 0.000) 1.026 0.817 ( -0.425 -1.760 0.000) 1.810 0.817 ( -0.425 1.760 0.000) 1.810 0.846 ( -0.473 -1.544 0.000) 1.614 0.846 ( -0.473 1.544 0.000) 1.614 0.866 ( 0.019 -1.164 0.000) 1.165 0.866 ( 0.019 1.164 0.000) 1.165 0.907 ( 0.230 -1.195 0.000) 1.216 0.907 ( 0.230 1.195 0.000) 1.216 0.927 ( 0.418 -1.272 0.000) 1.339 0.927 ( 0.418 1.272 0.000) 1.339 0.939 ( -0.036 -1.492 0.000) 1.493 0.939 ( -0.036 1.492 0.000) 1.493 0.963 ( -1.283 -1.862 0.000) 2.261 0.963 ( -1.283 1.862 0.000) 2.261 0.983 ( 0.532 -1.950 0.000) 2.022 0.983 ( 0.532 1.950 0.000) 2.022 1.000 ( 0.789 -1.501 0.000) 1.696 1.000 ( 0.789 1.501 0.000) 1.696 1.016 ( -1.537 -2.293 0.000) 2.760 1.016 ( -1.537 2.293 0.000) 2.760 1.041 ( 0.222 -1.656 0.000) 1.670 1.041 ( 0.222 1.656 0.000) 1.670 1.077 ( 1.447 -2.376 0.000) 2.782 1.077 ( 1.447 2.376 0.000) 2.782 1.114 ( -0.200 -2.070 0.000) 2.080 1.114 ( -0.200 2.070 0.000) 2.080 1.136 ( 1.114 -1.637 0.000) 1.981 1.136 ( 1.114 1.637 0.000) 1.981 1.147 ( 0.546 -1.056 0.000) 1.189 1.147 ( 0.546 1.056 0.000) 1.189 1.168 ( 0.141 -0.818 0.000) 0.830 1.168 ( 0.141 0.818 0.000) 0.830 1.195 ( 1.257 -0.480 0.000) 1.346 1.195 ( 1.257 0.480 0.000) 1.346 1.216 ( 1.422 -0.938 0.000) 1.703 1.216 ( 1.422 0.938 0.000) 1.703 1.231 ( -0.071 -0.429 0.000) 0.435 1.231 ( -0.071 0.429 0.000) 0.435 1.254 ( -0.524 -1.008 0.000) 1.136 1.254 ( -0.524 1.008 0.000) 1.136 1.276 ( 0.592 -1.649 0.000) 1.752 1.276 ( 0.592 1.649 0.000) 1.752 1.305 ( -0.191 -0.408 0.000) 0.450 1.305 ( -0.191 0.408 0.000) 0.450 1.328 ( 0.406 -1.243 0.000) 1.308 1.328 ( 0.406 1.243 0.000) 1.308 1.348 ( -0.772 -0.819 0.000) 1.126 1.348 ( -0.772 0.819 0.000) 1.126 1.358 ( -0.158 -0.447 0.000) 0.474 1.358 ( -0.158 0.447 0.000) 0.474 1.379 ( 0.324 -0.499 0.000) 0.595 1.379 ( 0.324 0.499 0.000) 0.595 1.396 ( 0.184 -0.492 0.000) 0.525 1.396 ( 0.184 0.492 0.000) 0.525 1.416 ( -0.818 -0.446 0.000) 0.932 1.416 ( -0.818 0.446 0.000) 0.932 1.437 ( 0.700 -0.813 0.000) 1.073 1.437 ( 0.700 0.813 0.000) 1.073 1.458 ( 0.682 -0.430 0.000) 0.806 1.458 ( 0.682 0.430 0.000) 0.806 1.486 ( 1.283 -0.825 0.000) 1.525 1.486 ( 1.283 0.825 0.000) 1.525 1.511 ( -0.100 -0.948 0.000) 0.953 1.511 ( -0.100 0.948 0.000) 0.953 1.537 ( -0.362 -0.287 0.000) 0.462 1.537 ( -0.362 0.287 0.000) 0.462 1.546 ( -0.393 -0.821 0.000) 0.910 1.546 ( -0.393 0.821 0.000) 0.910 1.579 ( -0.361 -0.145 0.000) 0.389 1.579 ( -0.361 0.145 0.000) 0.389 1.590 ( -0.809 -0.650 0.000) 1.038 1.590 ( -0.809 0.650 0.000) 1.038 1.631 ( -0.259 -0.889 0.000) 0.926 1.631 ( -0.259 0.889 0.000) 0.926 1.650 ( -0.293 -0.777 0.000) 0.830 1.650 ( -0.293 0.777 0.000) 0.830 1.672 ( 0.460 -1.256 0.000) 1.338 1.672 ( 0.460 1.256 0.000) 1.338 1.698 ( 1.496 -1.035 0.000) 1.819 1.698 ( 1.496 1.035 0.000) 1.819 1.720 ( -1.050 -1.330 0.000) 1.695 1.720 ( -1.050 1.330 0.000) 1.695 1.766 ( 0.685 -1.592 0.000) 1.733 1.766 ( 0.685 1.592 0.000) 1.733 1.803 ( 0.088 -0.884 0.000) 0.888 1.803 ( 0.088 0.884 0.000) 0.888 1.818 ( 1.519 -0.253 0.000) 1.540 1.818 ( 1.519 0.253 0.000) 1.540 1.849 ( 0.237 -1.254 0.000) 1.276 1.849 ( 0.237 1.254 0.000) 1.276 1.869 ( -0.563 -0.786 0.000) 0.966 1.869 ( -0.563 0.786 0.000) 0.966 1.920 ( 0.113 -1.024 0.000) 1.030 1.920 ( 0.113 1.024 0.000) 1.030 2.045 ( 0.015 -2.816 0.000) 2.816 2.045 ( 0.015 2.816 0.000) 2.816 2.071 ( -0.457 -0.566 0.000) 0.727 2.071 ( -0.457 0.566 0.000) 0.727 2.129 ( 1.789 -3.359 0.000) 3.806 2.129 ( 1.789 3.359 0.000) 3.806 2.151 ( 1.339 -1.023 0.000) 1.685 2.151 ( 1.339 1.023 0.000) 1.685 2.173 ( 0.327 -0.923 0.000) 0.979 2.173 ( 0.327 0.923 0.000) 0.979 2.186 ( 1.322 -0.842 0.000) 1.567 2.186 ( 1.322 0.842 0.000) 1.567 2.256 ( 0.400 -0.676 0.000) 0.785 2.256 ( 0.400 0.676 0.000) 0.785 2.388 ( -5.033 -3.649 0.000) 6.217 2.388 ( -5.033 3.649 0.000) 6.217 2.456 ( 0.884 -0.734 0.000) 1.149 2.456 ( 0.884 0.734 0.000) 1.149 2.466 ( 0.084 -0.170 0.000) 0.190 2.466 ( 0.084 0.170 0.000) 0.190 2.497 ( 0.558 -1.438 0.000) 1.543 2.497 ( 0.558 1.438 0.000) 1.543 2.542 ( -0.625 -0.501 0.000) 0.801 2.542 ( -0.625 0.501 0.000) 0.801 2.568 ( -0.607 -0.791 0.000) 0.997 2.568 ( -0.607 0.791 0.000) 0.997 2.649 ( -1.634 -0.538 0.000) 1.720 2.649 ( -1.634 0.538 0.000) 1.720 2.818 ( -0.629 -4.259 0.000) 4.305 2.818 ( -0.629 4.259 0.000) 4.305 2.979 ( -5.421 -1.847 0.000) 5.727 2.979 ( -5.421 1.847 0.000) 5.727 3.199 ( 0.819 -0.362 0.000) 0.895 3.199 ( 0.819 0.362 0.000) 0.895 3.222 ( 0.059 -0.526 0.000) 0.529 3.222 ( 0.059 0.526 0.000) 0.529 3.245 ( -0.896 -0.830 0.000) 1.222 3.245 ( -0.896 0.830 0.000) 1.222 3.305 ( 0.197 -1.505 0.000) 1.517 3.305 ( 0.197 1.505 0.000) 1.517 3.355 ( 8.966 -1.254 0.000) 9.053 3.355 ( 8.966 1.254 0.000) 9.053 3.592 ( -0.604 -10.947 0.000) 10.963 3.592 ( -0.604 10.947 0.000) 10.963 3.706 ( 0.617 -0.673 0.000) 0.913 3.706 ( 0.617 0.673 0.000) 0.913 3.733 ( -0.497 -0.778 0.000) 0.923 3.733 ( -0.497 0.778 0.000) 0.923 4.160 ( 2.718 -1.307 0.000) 3.016 4.160 ( 2.718 1.307 0.000) 3.016 4.354 ( -4.413 -9.440 0.000) 10.420 4.354 ( -4.413 9.440 0.000) 10.420 5.867 ( -0.492 -0.396 0.000) 0.631 5.867 ( -0.492 0.396 0.000) 0.631 5.904 ( -1.378 -0.722 0.000) 1.556 5.904 ( -1.378 0.722 0.000) 1.556 6.009 ( -0.308 -0.967 0.000) 1.015 6.009 ( -0.308 0.967 0.000) 1.015 6.036 ( -1.507 -2.503 0.000) 2.922 6.036 ( -1.507 2.503 0.000) 2.922 6.182 ( 1.011 -2.069 0.000) 2.303 6.182 ( 1.011 2.069 0.000) 2.303 6.238 ( -0.646 -1.171 0.000) 1.338 6.238 ( -0.646 1.171 0.000) 1.338 6.374 ( 4.902 -4.086 0.000) 6.381 6.374 ( 4.902 4.086 0.000) 6.381 6.462 ( 2.841 -4.838 0.000) 5.611 6.462 ( 2.841 4.838 0.000) 5.611 6.678 ( -3.113 -5.757 0.000) 6.545 6.678 ( -3.113 5.757 0.000) 6.545 6.724 ( -2.373 -4.244 0.000) 4.862 6.724 ( -2.373 4.244 0.000) 4.862 6.903 ( 2.389 -4.969 0.000) 5.514 6.903 ( 2.389 4.969 0.000) 5.514 6.996 ( 1.708 -3.395 0.000) 3.800 6.996 ( 1.708 3.395 0.000) 3.800 7.103 ( -2.045 -2.180 0.000) 2.989 7.103 ( -2.045 2.180 0.000) 2.989 7.134 ( -2.342 -1.761 0.000) 2.930 7.134 ( -2.342 1.761 0.000) 2.930 7.213 ( 0.784 -0.703 0.000) 1.053 7.213 ( 0.784 0.703 0.000) 1.053 7.262 ( -1.513 -0.642 0.000) 1.643 7.262 ( -1.513 0.642 0.000) 1.643 7.322 ( 0.477 -0.709 0.000) 0.854 7.322 ( 0.477 0.709 0.000) 0.854 7.341 ( 0.232 -0.499 0.000) 0.551 7.341 ( 0.232 0.499 0.000) 0.551 7.348 ( 1.118 -0.430 0.000) 1.198 7.348 ( 1.118 0.430 0.000) 1.198 7.370 ( 0.199 -0.343 0.000) 0.397 7.370 ( 0.199 0.343 0.000) 0.397 7.881 ( 0.050 -0.068 0.000) 0.085 7.881 ( 0.050 0.068 0.000) 0.085 7.884 ( 0.022 -0.032 0.000) 0.039 7.884 ( 0.022 0.032 0.000) 0.039 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -0.000 -0.000 0.000) 0.000 0.314 ( 0.000 0.000 0.000) 0.000 0.318 ( 0.000 0.000 0.000) 0.000 0.318 ( 0.000 0.000 0.000) 0.000 0.441 ( 0.000 0.000 0.000) 0.000 0.441 ( 0.000 0.000 0.000) 0.000 0.478 ( 0.000 0.000 0.000) 0.000 0.478 ( 0.000 0.000 0.000) 0.000 0.501 ( 0.000 0.000 0.000) 0.000 0.501 ( 0.000 0.000 0.000) 0.000 0.547 ( 0.000 0.000 0.000) 0.000 0.547 ( 0.000 0.000 0.000) 0.000 0.574 ( 0.000 0.000 0.000) 0.000 0.574 ( 0.000 0.000 0.000) 0.000 0.636 ( 0.000 0.000 0.000) 0.000 0.636 ( 0.000 0.000 0.000) 0.000 0.685 ( -0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.760 ( -0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 0.796 ( -0.000 0.000 0.000) 0.000 0.796 ( -0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 -0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.852 ( -0.000 0.000 0.000) 0.000 0.852 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 -0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 -0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 -0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.035 ( 0.000 -0.000 0.000) 0.000 1.035 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 -0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 -0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.153 ( -0.000 -0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 -0.000 0.000) 0.000 1.155 ( -0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.214 ( -0.000 -0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 -0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.248 ( -0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 -0.000 0.000) 0.000 1.314 ( 0.000 -0.000 0.000) 0.000 1.317 ( -0.000 -0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 -0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 -0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 -0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.553 ( -0.000 -0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 -0.000 0.000) 0.000 1.662 ( -0.000 0.000 0.000) 0.000 1.669 ( 0.000 -0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 -0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 -0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.278 ( -0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.278 ( -0.000 -0.000 0.000) 0.000 2.278 ( 0.000 -0.000 0.000) 0.000 2.465 ( 0.000 -0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.517 ( -0.000 0.000 0.000) 0.000 2.525 ( 0.000 -0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.890 ( -0.000 0.000 0.000) 0.000 2.890 ( -0.000 0.000 0.000) 0.000 3.210 ( -0.000 0.000 0.000) 0.000 3.210 ( -0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 -0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 4.236 ( -0.000 -0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 -0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 6.011 ( 0.000 -0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 -0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 6.190 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 -0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.079 ( 0.000 0.000 0.000) 0.000 7.079 ( 0.000 0.000 0.000) 0.000 7.103 ( 0.000 -0.000 0.000) 0.000 7.103 ( 0.000 -0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.247 ( 0.000 0.000 0.000) 0.000 7.247 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.342 ( 0.000 0.000 0.000) 0.000 7.342 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 7.359 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 3.011 3.011 3.011) 5.215 0.319 ( 4.105 4.105 4.105) 7.110 0.430 ( -3.847 -3.847 -3.847) 6.663 0.432 ( -3.276 -3.276 -3.276) 5.673 0.450 ( -4.307 -4.307 -4.307) 7.460 0.457 ( -3.539 -3.539 -3.539) 6.130 0.480 ( -3.909 -3.909 -3.909) 6.770 0.487 ( -2.124 -2.124 -2.124) 3.680 0.526 ( -1.010 -1.010 -1.010) 1.750 0.555 ( -1.075 -1.075 -1.075) 1.861 0.561 ( -1.941 -1.941 -1.941) 3.363 0.570 ( -4.011 -4.011 -4.011) 6.948 0.607 ( -0.297 -0.297 -0.297) 0.515 0.622 ( -1.378 -1.378 -1.378) 2.387 0.634 ( -0.124 -0.124 -0.124) 0.215 0.648 ( 0.159 0.159 0.159) 0.275 0.664 ( -1.062 -1.062 -1.062) 1.840 0.677 ( 0.896 0.896 0.896) 1.551 0.693 ( -1.837 -1.837 -1.837) 3.183 0.720 ( 4.037 4.037 4.037) 6.993 0.728 ( 0.330 0.330 0.330) 0.572 0.738 ( 0.382 0.382 0.382) 0.662 0.747 ( -0.743 -0.743 -0.743) 1.287 0.760 ( 0.427 0.427 0.427) 0.740 0.785 ( -1.214 -1.214 -1.214) 2.103 0.797 ( -0.032 -0.032 -0.032) 0.055 0.824 ( -1.351 -1.351 -1.351) 2.341 0.827 ( 0.395 0.395 0.395) 0.685 0.837 ( 0.783 0.783 0.783) 1.357 0.848 ( -1.384 -1.384 -1.384) 2.398 0.864 ( 0.156 0.156 0.156) 0.271 0.878 ( -1.531 -1.531 -1.531) 2.651 0.886 ( 0.313 0.313 0.313) 0.542 0.901 ( 0.620 0.620 0.620) 1.074 0.911 ( 0.350 0.350 0.350) 0.606 0.924 ( -0.166 -0.166 -0.166) 0.288 0.924 ( 0.032 0.032 0.032) 0.055 0.938 ( 0.340 0.340 0.340) 0.589 0.944 ( -0.151 -0.151 -0.151) 0.261 0.963 ( -2.678 -2.678 -2.678) 4.638 0.965 ( -0.014 -0.014 -0.014) 0.024 0.978 ( -0.169 -0.169 -0.169) 0.293 1.006 ( 0.250 0.250 0.250) 0.433 1.007 ( 2.121 2.121 2.121) 3.674 1.011 ( -0.770 -0.770 -0.770) 1.334 1.031 ( -1.088 -1.088 -1.088) 1.885 1.038 ( 0.142 0.142 0.142) 0.246 1.051 ( -0.841 -0.841 -0.841) 1.456 1.060 ( 0.502 0.502 0.502) 0.869 1.079 ( 1.738 1.738 1.738) 3.010 1.081 ( 0.978 0.978 0.978) 1.693 1.131 ( 0.045 0.045 0.045) 0.078 1.135 ( 0.369 0.369 0.369) 0.638 1.138 ( 0.951 0.951 0.951) 1.648 1.152 ( 0.531 0.531 0.531) 0.919 1.165 ( 0.660 0.660 0.660) 1.143 1.185 ( 0.694 0.694 0.694) 1.203 1.194 ( 0.068 0.068 0.068) 0.118 1.195 ( 0.554 0.554 0.554) 0.960 1.204 ( 1.414 1.414 1.414) 2.448 1.217 ( 0.369 0.369 0.369) 0.639 1.222 ( 0.070 0.070 0.070) 0.121 1.227 ( 0.098 0.098 0.098) 0.170 1.245 ( 0.076 0.076 0.076) 0.132 1.266 ( -0.280 -0.280 -0.280) 0.485 1.269 ( 0.721 0.721 0.721) 1.248 1.280 ( 0.402 0.402 0.402) 0.696 1.294 ( 0.110 0.110 0.110) 0.190 1.300 ( -0.066 -0.066 -0.066) 0.115 1.323 ( -0.391 -0.391 -0.391) 0.677 1.326 ( -0.112 -0.112 -0.112) 0.194 1.327 ( -0.062 -0.062 -0.062) 0.108 1.343 ( -0.854 -0.854 -0.854) 1.479 1.350 ( 0.365 0.365 0.365) 0.632 1.350 ( -0.815 -0.815 -0.815) 1.412 1.363 ( -0.051 -0.051 -0.051) 0.088 1.382 ( -0.248 -0.248 -0.248) 0.429 1.393 ( -0.134 -0.134 -0.134) 0.232 1.396 ( 0.731 0.731 0.731) 1.266 1.406 ( -0.094 -0.094 -0.094) 0.162 1.415 ( 0.233 0.233 0.233) 0.404 1.420 ( 1.037 1.037 1.037) 1.796 1.438 ( 1.195 1.195 1.195) 2.071 1.453 ( 0.320 0.320 0.320) 0.554 1.460 ( -0.164 -0.164 -0.164) 0.284 1.475 ( 0.219 0.219 0.219) 0.379 1.480 ( -0.643 -0.643 -0.643) 1.113 1.486 ( 0.261 0.261 0.261) 0.452 1.488 ( 0.292 0.292 0.292) 0.505 1.514 ( 0.249 0.249 0.249) 0.431 1.518 ( -0.380 -0.380 -0.380) 0.658 1.519 ( -0.194 -0.194 -0.194) 0.336 1.549 ( -0.791 -0.791 -0.791) 1.369 1.558 ( 0.228 0.228 0.228) 0.395 1.568 ( -0.201 -0.201 -0.201) 0.349 1.586 ( -0.291 -0.291 -0.291) 0.504 1.590 ( -0.816 -0.816 -0.816) 1.413 1.591 ( -0.449 -0.449 -0.449) 0.778 1.614 ( 0.640 0.640 0.640) 1.109 1.617 ( 0.245 0.245 0.245) 0.424 1.618 ( -0.319 -0.319 -0.319) 0.553 1.649 ( 0.152 0.152 0.152) 0.263 1.650 ( 0.491 0.491 0.491) 0.851 1.666 ( -1.275 -1.275 -1.275) 2.208 1.690 ( -0.639 -0.639 -0.639) 1.106 1.721 ( -0.304 -0.304 -0.304) 0.527 1.727 ( 1.875 1.875 1.875) 3.248 1.729 ( 1.281 1.281 1.281) 2.218 1.767 ( 1.476 1.476 1.476) 2.556 1.774 ( 1.538 1.538 1.538) 2.665 1.787 ( 0.963 0.963 0.963) 1.668 1.818 ( 0.090 0.090 0.090) 0.155 1.828 ( 0.051 0.051 0.051) 0.089 1.833 ( -0.071 -0.071 -0.071) 0.123 1.840 ( 0.393 0.393 0.393) 0.680 1.858 ( -0.305 -0.305 -0.305) 0.528 1.862 ( 0.462 0.462 0.462) 0.800 1.881 ( -0.572 -0.572 -0.572) 0.991 1.924 ( 0.331 0.331 0.331) 0.573 1.930 ( -0.671 -0.671 -0.671) 1.162 1.992 ( 1.604 1.604 1.604) 2.777 2.062 ( -0.202 -0.202 -0.202) 0.349 2.076 ( -1.196 -1.196 -1.196) 2.071 2.081 ( -0.620 -0.620 -0.620) 1.074 2.104 ( 0.711 0.711 0.711) 1.231 2.134 ( 0.531 0.531 0.531) 0.920 2.146 ( 0.826 0.826 0.826) 1.431 2.160 ( -0.144 -0.144 -0.144) 0.249 2.169 ( 0.303 0.303 0.303) 0.524 2.189 ( 1.109 1.109 1.109) 1.922 2.209 ( 0.852 0.852 0.852) 1.475 2.210 ( 0.556 0.556 0.556) 0.963 2.269 ( 0.616 0.616 0.616) 1.067 2.312 ( -0.204 -0.204 -0.204) 0.354 2.365 ( -0.158 -0.158 -0.158) 0.274 2.369 ( -0.271 -0.271 -0.271) 0.469 2.447 ( 0.166 0.166 0.166) 0.288 2.458 ( -0.017 -0.017 -0.017) 0.030 2.467 ( 0.119 0.119 0.119) 0.206 2.473 ( -0.075 -0.075 -0.075) 0.130 2.507 ( -0.540 -0.540 -0.540) 0.936 2.513 ( -0.167 -0.167 -0.167) 0.289 2.528 ( -0.654 -0.654 -0.654) 1.133 2.536 ( -0.573 -0.573 -0.573) 0.992 2.563 ( -0.181 -0.181 -0.181) 0.313 2.575 ( -0.798 -0.798 -0.798) 1.382 2.641 ( -1.142 -1.142 -1.142) 1.979 2.645 ( -1.215 -1.215 -1.215) 2.104 2.742 ( -0.880 -0.880 -0.880) 1.525 2.878 ( -3.997 -3.997 -3.997) 6.923 2.916 ( -5.190 -5.190 -5.190) 8.989 2.948 ( -2.897 -2.897 -2.897) 5.018 3.198 ( 0.258 0.258 0.258) 0.447 3.205 ( -0.216 -0.216 -0.216) 0.374 3.219 ( -0.375 -0.375 -0.375) 0.649 3.231 ( -0.400 -0.400 -0.400) 0.694 3.238 ( 0.655 0.655 0.655) 1.134 3.253 ( -0.314 -0.314 -0.314) 0.544 3.277 ( 0.427 0.427 0.427) 0.740 3.326 ( -0.811 -0.811 -0.811) 1.405 3.403 ( 7.341 7.341 7.341) 12.715 3.416 ( 5.463 5.463 5.463) 9.461 3.423 ( 6.452 6.452 6.452) 11.175 3.688 ( 0.038 0.038 0.038) 0.066 3.718 ( -0.030 -0.030 -0.030) 0.052 3.719 ( 0.176 0.176 0.176) 0.305 3.726 ( -1.296 -1.296 -1.296) 2.245 3.767 ( -1.724 -1.724 -1.724) 2.985 4.171 ( 0.985 0.985 0.985) 1.706 4.174 ( 0.619 0.619 0.619) 1.072 4.193 ( 1.001 1.001 1.001) 1.734 4.456 ( -6.068 -6.068 -6.068) 10.510 5.865 ( -0.238 -0.238 -0.238) 0.412 5.878 ( -0.514 -0.514 -0.514) 0.890 5.892 ( -0.554 -0.554 -0.554) 0.960 5.915 ( -1.201 -1.201 -1.201) 2.080 5.981 ( -1.121 -1.121 -1.121) 1.942 5.985 ( -0.969 -0.969 -0.969) 1.679 6.021 ( -1.206 -1.206 -1.206) 2.089 6.046 ( -2.733 -2.733 -2.733) 4.734 6.202 ( 2.134 2.134 2.134) 3.696 6.227 ( 4.216 4.216 4.216) 7.303 6.241 ( -0.206 -0.206 -0.206) 0.358 6.317 ( 1.259 1.259 1.259) 2.181 6.322 ( 0.686 0.686 0.686) 1.188 6.325 ( 2.961 2.961 2.961) 5.128 6.451 ( 0.465 0.465 0.465) 0.805 6.529 ( 0.349 0.349 0.349) 0.604 6.572 ( 1.915 1.915 1.915) 3.317 6.674 ( 0.141 0.141 0.141) 0.244 6.746 ( -4.538 -4.538 -4.538) 7.859 6.762 ( -1.406 -1.406 -1.406) 2.436 6.845 ( 3.848 3.848 3.848) 6.665 6.963 ( 0.625 0.625 0.625) 1.083 6.974 ( -0.650 -0.650 -0.650) 1.125 7.048 ( -1.310 -1.310 -1.310) 2.268 7.073 ( -0.361 -0.361 -0.361) 0.625 7.093 ( -0.382 -0.382 -0.382) 0.662 7.148 ( -0.760 -0.760 -0.760) 1.316 7.153 ( -0.960 -0.960 -0.960) 1.663 7.203 ( -0.826 -0.826 -0.826) 1.430 7.205 ( 0.088 0.088 0.088) 0.152 7.245 ( -1.107 -1.107 -1.107) 1.918 7.258 ( -1.705 -1.705 -1.705) 2.953 7.321 ( 0.489 0.489 0.489) 0.847 7.327 ( 0.474 0.474 0.474) 0.820 7.332 ( 1.304 1.304 1.304) 2.259 7.349 ( 0.632 0.632 0.632) 1.094 7.353 ( -0.281 -0.281 -0.281) 0.486 7.355 ( 0.600 0.600 0.600) 1.039 7.362 ( 0.521 0.521 0.521) 0.902 7.376 ( 0.333 0.333 0.333) 0.576 7.881 ( 0.085 0.085 0.085) 0.146 7.882 ( 0.016 0.016 0.016) 0.028 7.884 ( 0.029 0.029 0.029) 0.050 7.884 ( 0.017 0.017 0.017) 0.029 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( -2.244 -0.565 -0.978) 2.512 0.315 ( 2.244 -0.565 -0.978) 2.512 0.363 ( -0.723 -1.143 -2.858) 3.162 0.363 ( 0.723 -1.143 -2.858) 3.162 0.427 ( -2.568 -1.809 -2.892) 4.269 0.427 ( 2.568 -1.809 -2.892) 4.269 0.472 ( -2.306 -4.204 -1.243) 4.954 0.472 ( 2.306 -4.204 -1.243) 4.954 0.497 ( -1.842 -1.235 -1.229) 2.535 0.497 ( 1.842 -1.235 -1.229) 2.535 0.539 ( -0.468 -2.356 -2.493) 3.462 0.539 ( 0.468 -2.356 -2.493) 3.462 0.598 ( -1.478 -0.770 -1.753) 2.419 0.598 ( 1.478 -0.770 -1.753) 2.419 0.639 ( -0.662 -2.395 -0.351) 2.510 0.639 ( 0.662 -2.395 -0.351) 2.510 0.673 ( -1.463 -1.715 -2.527) 3.387 0.673 ( 1.463 -1.715 -2.527) 3.387 0.709 ( -1.498 -0.513 -0.876) 1.810 0.709 ( 1.498 -0.513 -0.876) 1.810 0.739 ( -0.977 0.663 -0.600) 1.324 0.739 ( 0.977 0.663 -0.600) 1.324 0.756 ( -1.499 -0.519 0.106) 1.589 0.756 ( 1.499 -0.519 0.106) 1.589 0.786 ( -1.078 0.508 0.127) 1.198 0.786 ( 1.078 0.508 0.127) 1.198 0.822 ( -0.732 -1.368 -0.839) 1.764 0.822 ( 0.732 -1.368 -0.839) 1.764 0.847 ( -1.261 -1.061 -0.170) 1.657 0.847 ( 1.261 -1.061 -0.170) 1.657 0.871 ( -0.956 0.781 0.899) 1.526 0.871 ( 0.956 0.781 0.899) 1.526 0.887 ( -1.946 -0.799 -0.087) 2.105 0.887 ( 1.946 -0.799 -0.087) 2.105 0.920 ( -1.062 0.469 -1.038) 1.557 0.920 ( 1.062 0.469 -1.038) 1.557 0.938 ( -0.163 -1.043 -0.453) 1.148 0.938 ( 0.163 -1.043 -0.453) 1.148 0.949 ( -1.300 0.276 -0.335) 1.371 0.949 ( 1.300 0.276 -0.335) 1.371 0.976 ( -0.763 -0.567 0.904) 1.311 0.976 ( 0.763 -0.567 0.904) 1.311 0.998 ( -0.560 -0.289 0.041) 0.632 0.998 ( 0.560 -0.289 0.041) 0.632 1.019 ( -0.668 0.697 0.618) 1.146 1.019 ( 0.668 0.697 0.618) 1.146 1.050 ( -0.159 0.209 -1.172) 1.201 1.050 ( 0.159 0.209 -1.172) 1.201 1.085 ( -1.496 2.107 2.084) 3.320 1.085 ( 1.496 2.107 2.084) 3.320 1.126 ( -1.694 -0.503 0.884) 1.976 1.126 ( 1.694 -0.503 0.884) 1.976 1.141 ( -1.041 0.652 0.047) 1.229 1.141 ( 1.041 0.652 0.047) 1.229 1.150 ( -0.441 0.958 0.243) 1.082 1.150 ( 0.441 0.958 0.243) 1.082 1.197 ( -0.295 0.820 1.084) 1.390 1.197 ( 0.295 0.820 1.084) 1.390 1.206 ( -0.554 1.339 1.250) 1.914 1.206 ( 0.554 1.339 1.250) 1.914 1.224 ( -0.618 1.588 0.874) 1.915 1.224 ( 0.618 1.588 0.874) 1.915 1.243 ( -0.841 -0.400 0.474) 1.045 1.243 ( 0.841 -0.400 0.474) 1.045 1.268 ( -1.838 0.668 0.122) 1.960 1.268 ( 1.838 0.668 0.122) 1.960 1.283 ( -1.308 0.959 -0.337) 1.657 1.283 ( 1.308 0.959 -0.337) 1.657 1.304 ( -0.808 -0.462 -0.317) 0.983 1.304 ( 0.808 -0.462 -0.317) 0.983 1.325 ( -0.428 -0.736 -0.165) 0.868 1.325 ( 0.428 -0.736 -0.165) 0.868 1.338 ( -0.912 -0.115 -0.040) 0.920 1.338 ( 0.912 -0.115 -0.040) 0.920 1.355 ( -0.490 -0.004 0.172) 0.519 1.355 ( 0.490 -0.004 0.172) 0.519 1.381 ( -0.331 0.179 0.491) 0.619 1.381 ( 0.331 0.179 0.491) 0.619 1.410 ( -0.498 0.045 0.568) 0.757 1.410 ( 0.498 0.045 0.568) 0.757 1.424 ( -0.935 0.896 1.570) 2.036 1.424 ( 0.935 0.896 1.570) 2.036 1.445 ( -0.216 0.789 0.115) 0.826 1.445 ( 0.216 0.789 0.115) 0.826 1.464 ( -0.556 0.941 0.102) 1.097 1.464 ( 0.556 0.941 0.102) 1.097 1.486 ( -0.664 -0.193 -0.054) 0.694 1.486 ( 0.664 -0.193 -0.054) 0.694 1.505 ( -0.991 0.196 0.009) 1.011 1.505 ( 0.991 0.196 0.009) 1.011 1.524 ( -0.346 -0.643 -0.452) 0.858 1.524 ( 0.346 -0.643 -0.452) 0.858 1.545 ( -1.256 -1.132 -1.226) 2.088 1.545 ( 1.256 -1.132 -1.226) 2.088 1.566 ( -0.569 -0.668 -0.616) 1.072 1.566 ( 0.569 -0.668 -0.616) 1.072 1.591 ( -0.776 -1.743 -0.792) 2.066 1.591 ( 0.776 -1.743 -0.792) 2.066 1.610 ( -0.342 -0.317 -0.994) 1.098 1.610 ( 0.342 -0.317 -0.994) 1.098 1.639 ( -1.172 -0.387 0.111) 1.239 1.639 ( 1.172 -0.387 0.111) 1.239 1.668 ( -1.340 -0.125 -0.054) 1.347 1.668 ( 1.340 -0.125 -0.054) 1.347 1.694 ( -2.575 0.634 0.245) 2.663 1.694 ( 2.575 0.634 0.245) 2.663 1.747 ( -0.783 1.635 1.933) 2.650 1.747 ( 0.783 1.635 1.933) 2.650 1.791 ( -0.542 0.976 1.012) 1.507 1.791 ( 0.542 0.976 1.012) 1.507 1.805 ( -0.735 0.414 0.288) 0.891 1.805 ( 0.735 0.414 0.288) 0.891 1.823 ( -1.099 0.302 0.507) 1.248 1.823 ( 1.099 0.302 0.507) 1.248 1.846 ( -0.240 0.209 -0.049) 0.321 1.846 ( 0.240 0.209 -0.049) 0.321 1.881 ( -0.917 0.230 0.095) 0.950 1.881 ( 0.917 0.230 0.095) 0.950 1.920 ( -0.515 -0.067 -0.480) 0.707 1.920 ( 0.515 -0.067 -0.480) 0.707 2.039 ( -2.221 -0.234 -0.061) 2.234 2.039 ( 2.221 -0.234 -0.061) 2.234 2.069 ( -0.546 -0.451 -0.519) 0.878 2.069 ( 0.546 -0.451 -0.519) 0.878 2.150 ( -0.806 0.590 0.674) 1.204 2.150 ( 0.806 0.590 0.674) 1.204 2.157 ( -3.544 2.308 2.154) 4.746 2.157 ( 3.544 2.308 2.154) 4.746 2.170 ( -1.683 0.714 0.810) 1.999 2.170 ( 1.683 0.714 0.810) 1.999 2.211 ( -0.595 1.456 1.241) 2.003 2.211 ( 0.595 1.456 1.241) 2.003 2.271 ( -0.376 1.322 1.718) 2.200 2.271 ( 0.376 1.322 1.718) 2.200 2.389 ( -2.606 -1.073 -0.318) 2.836 2.389 ( 2.606 -1.073 -0.318) 2.836 2.459 ( -1.029 0.079 -0.048) 1.034 2.459 ( 1.029 0.079 -0.048) 1.034 2.468 ( -0.524 0.621 -0.458) 0.933 2.468 ( 0.524 0.621 -0.458) 0.933 2.492 ( -1.022 -0.406 -0.140) 1.109 2.492 ( 1.022 -0.406 -0.140) 1.109 2.532 ( -0.425 -0.852 -0.639) 1.146 2.532 ( 0.425 -0.852 -0.639) 1.146 2.564 ( -0.285 -0.430 -0.563) 0.763 2.564 ( 0.285 -0.430 -0.563) 0.763 2.629 ( -0.487 -1.846 -1.411) 2.374 2.629 ( 0.487 -1.846 -1.411) 2.374 2.776 ( -4.432 -2.299 -3.438) 6.062 2.776 ( 4.432 -2.299 -3.438) 6.062 2.895 ( -1.789 -6.426 -5.443) 8.609 2.895 ( 1.789 -6.426 -5.443) 8.609 3.202 ( -0.205 0.215 0.099) 0.314 3.202 ( 0.205 0.215 0.099) 0.314 3.217 ( -0.519 -0.471 -0.174) 0.723 3.217 ( 0.519 -0.471 -0.174) 0.723 3.249 ( -0.362 0.226 -0.115) 0.442 3.249 ( 0.362 0.226 -0.115) 0.442 3.299 ( -1.615 -0.707 -0.587) 1.858 3.299 ( 1.615 -0.707 -0.587) 1.858 3.464 ( -0.211 8.695 7.975) 11.801 3.464 ( 0.211 8.695 7.975) 11.801 3.616 ( -8.903 1.449 1.981) 9.235 3.616 ( 8.903 1.449 1.981) 9.235 3.711 ( -0.412 0.439 0.532) 0.803 3.711 ( 0.412 0.439 0.532) 0.803 3.731 ( -0.979 -0.181 -0.090) 1.000 3.731 ( 0.979 -0.181 -0.090) 1.000 4.167 ( -0.362 1.105 0.808) 1.416 4.167 ( 0.362 1.105 0.808) 1.416 4.311 ( -8.269 -4.195 -4.041) 10.114 4.311 ( 8.269 -4.195 -4.041) 10.114 5.865 ( -0.414 -0.209 -0.095) 0.473 5.865 ( 0.414 -0.209 -0.095) 0.473 5.894 ( -0.708 -0.938 -0.990) 1.537 5.894 ( 0.708 -0.938 -0.990) 1.537 5.976 ( -0.212 -1.467 -1.243) 1.934 5.976 ( 0.212 -1.467 -1.243) 1.934 6.009 ( -0.621 -2.387 -2.682) 3.644 6.009 ( 0.621 -2.387 -2.682) 3.644 6.228 ( -0.953 3.113 2.975) 4.410 6.228 ( 0.953 3.113 2.975) 4.410 6.294 ( -2.103 3.445 2.121) 4.560 6.294 ( 2.103 3.445 2.121) 4.560 6.357 ( -2.189 0.559 2.922) 3.693 6.357 ( 2.189 0.559 2.922) 3.693 6.490 ( -3.782 1.302 0.238) 4.007 6.490 ( 3.782 1.302 0.238) 4.007 6.652 ( -4.711 -2.010 -1.758) 5.415 6.652 ( 4.711 -2.010 -1.758) 5.415 6.706 ( -3.362 -1.790 -1.875) 4.245 6.706 ( 3.362 -1.790 -1.875) 4.245 6.926 ( -3.947 1.900 1.708) 4.702 6.926 ( 3.947 1.900 1.708) 4.702 7.004 ( -2.846 0.621 0.627) 2.980 7.004 ( 2.846 0.621 0.627) 2.980 7.082 ( -1.003 -0.924 0.035) 1.364 7.082 ( 1.003 -0.924 0.035) 1.364 7.138 ( -0.191 -0.599 -1.554) 1.676 7.138 ( 0.191 -0.599 -1.554) 1.676 7.200 ( -0.529 -0.864 -0.727) 1.247 7.200 ( 0.529 -0.864 -0.727) 1.247 7.237 ( -0.380 -1.898 -1.867) 2.689 7.237 ( 0.380 -1.898 -1.867) 2.689 7.329 ( -0.344 0.505 0.465) 0.768 7.329 ( 0.344 0.505 0.465) 0.768 7.346 ( -0.336 0.138 0.271) 0.453 7.346 ( 0.336 0.138 0.271) 0.453 7.359 ( -0.217 0.906 0.846) 1.259 7.359 ( 0.217 0.906 0.846) 1.259 7.375 ( -0.528 0.498 0.487) 0.874 7.375 ( 0.528 0.498 0.487) 0.874 7.882 ( -0.054 0.060 0.060) 0.101 7.882 ( 0.054 0.060 0.060) 0.101 7.884 ( -0.035 0.017 0.017) 0.043 7.884 ( 0.035 0.017 0.017) 0.043 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 0.000 0.000 -2.086) 2.086 0.286 ( 0.000 0.000 -2.086) 2.086 0.332 ( 0.000 0.000 0.977) 0.977 0.332 ( 0.000 0.000 0.977) 0.977 0.375 ( 0.000 0.000 -4.642) 4.642 0.375 ( 0.000 0.000 -4.642) 4.642 0.456 ( 0.000 0.000 -3.708) 3.708 0.456 ( 0.000 0.000 -3.708) 3.708 0.495 ( 0.000 0.000 -0.424) 0.424 0.495 ( 0.000 0.000 -0.424) 0.424 0.504 ( 0.000 -0.000 -4.747) 4.747 0.504 ( 0.000 0.000 -4.747) 4.747 0.577 ( 0.000 0.000 -0.161) 0.161 0.577 ( 0.000 0.000 -0.161) 0.161 0.613 ( 0.000 0.000 -2.319) 2.319 0.613 ( 0.000 0.000 -2.319) 2.319 0.663 ( 0.000 0.000 -3.527) 3.527 0.663 ( 0.000 0.000 -3.527) 3.527 0.695 ( 0.000 0.000 1.183) 1.183 0.695 ( 0.000 0.000 1.183) 1.183 0.749 ( 0.000 0.000 -0.151) 0.151 0.749 ( 0.000 0.000 -0.151) 0.151 0.754 ( -0.000 0.000 -1.582) 1.582 0.754 ( 0.000 0.000 -1.582) 1.582 0.789 ( -0.000 0.000 1.082) 1.082 0.789 ( 0.000 0.000 1.082) 1.082 0.803 ( 0.000 0.000 -1.030) 1.030 0.803 ( 0.000 0.000 -1.030) 1.030 0.842 ( 0.000 0.000 -0.243) 0.243 0.842 ( 0.000 0.000 -0.243) 0.243 0.871 ( 0.000 0.000 -0.150) 0.150 0.871 ( 0.000 0.000 -0.150) 0.150 0.907 ( -0.000 -0.000 -1.350) 1.350 0.907 ( 0.000 0.000 -1.350) 1.350 0.908 ( -0.000 -0.000 0.911) 0.911 0.908 ( 0.000 0.000 0.911) 0.911 0.926 ( 0.000 0.000 -2.455) 2.455 0.926 ( 0.000 0.000 -2.455) 2.455 0.959 ( 0.000 0.000 2.631) 2.631 0.959 ( 0.000 0.000 2.631) 2.631 0.980 ( 0.000 0.000 -0.167) 0.167 0.980 ( 0.000 0.000 -0.167) 0.167 0.991 ( 0.000 -0.000 -0.646) 0.646 0.991 ( 0.000 0.000 -0.646) 0.646 1.037 ( 0.000 -0.000 1.025) 1.025 1.037 ( -0.000 -0.000 1.025) 1.025 1.042 ( 0.000 0.000 -0.512) 0.512 1.042 ( 0.000 0.000 -0.512) 0.512 1.112 ( 0.000 0.000 0.933) 0.933 1.112 ( 0.000 0.000 0.933) 0.933 1.125 ( 0.000 0.000 1.596) 1.596 1.125 ( 0.000 0.000 1.596) 1.596 1.147 ( 0.000 0.000 0.485) 0.485 1.147 ( 0.000 0.000 0.485) 0.485 1.155 ( -0.000 0.000 -0.369) 0.369 1.155 ( 0.000 0.000 -0.369) 0.369 1.213 ( -0.000 0.000 0.681) 0.681 1.213 ( 0.000 0.000 0.681) 0.681 1.216 ( -0.000 -0.000 1.801) 1.801 1.216 ( 0.000 0.000 1.801) 1.801 1.237 ( 0.000 -0.000 1.514) 1.514 1.237 ( -0.000 0.000 1.514) 1.514 1.251 ( 0.000 0.000 0.173) 0.173 1.251 ( 0.000 0.000 0.173) 0.173 1.262 ( 0.000 0.000 0.804) 0.804 1.262 ( 0.000 0.000 0.804) 0.804 1.290 ( 0.000 -0.000 0.051) 0.051 1.290 ( 0.000 0.000 0.051) 0.051 1.295 ( -0.000 0.000 -0.201) 0.201 1.295 ( 0.000 0.000 -0.201) 0.201 1.314 ( 0.000 0.000 -0.452) 0.452 1.314 ( 0.000 0.000 -0.452) 0.452 1.340 ( 0.000 0.000 0.790) 0.790 1.340 ( 0.000 0.000 0.790) 0.790 1.353 ( 0.000 0.000 -1.324) 1.324 1.353 ( 0.000 0.000 -1.324) 1.324 1.387 ( 0.000 0.000 1.452) 1.452 1.387 ( 0.000 0.000 1.452) 1.452 1.407 ( 0.000 0.000 1.112) 1.112 1.407 ( 0.000 0.000 1.112) 1.112 1.436 ( 0.000 0.000 2.135) 2.135 1.436 ( 0.000 0.000 2.135) 2.135 1.463 ( -0.000 0.000 1.392) 1.392 1.463 ( 0.000 0.000 1.392) 1.392 1.463 ( -0.000 -0.000 -0.516) 0.516 1.463 ( 0.000 0.000 -0.516) 0.516 1.494 ( -0.000 0.000 -0.522) 0.522 1.494 ( 0.000 0.000 -0.522) 0.522 1.504 ( 0.000 0.000 -0.684) 0.684 1.504 ( 0.000 0.000 -0.684) 0.684 1.516 ( 0.000 0.000 -0.759) 0.759 1.516 ( 0.000 0.000 -0.759) 0.759 1.535 ( -0.000 -0.000 -2.051) 2.051 1.535 ( 0.000 0.000 -2.051) 2.051 1.549 ( 0.000 0.000 -0.387) 0.387 1.549 ( 0.000 0.000 -0.387) 0.387 1.582 ( 0.000 0.000 -2.298) 2.298 1.582 ( 0.000 0.000 -2.298) 2.298 1.594 ( 0.000 0.000 -0.783) 0.783 1.594 ( 0.000 0.000 -0.783) 0.783 1.647 ( 0.000 0.000 -0.725) 0.725 1.647 ( 0.000 0.000 -0.725) 0.725 1.669 ( 0.000 0.000 0.526) 0.526 1.669 ( 0.000 0.000 0.526) 0.526 1.706 ( 0.000 0.000 0.736) 0.736 1.706 ( 0.000 0.000 0.736) 0.736 1.764 ( 0.000 0.000 1.736) 1.736 1.764 ( 0.000 0.000 1.736) 1.736 1.798 ( 0.000 0.000 0.546) 0.546 1.798 ( 0.000 0.000 0.546) 0.546 1.804 ( 0.000 0.000 1.910) 1.910 1.804 ( 0.000 0.000 1.910) 1.910 1.827 ( 0.000 0.000 0.333) 0.333 1.827 ( 0.000 0.000 0.333) 0.333 1.842 ( 0.000 0.000 -0.882) 0.882 1.842 ( 0.000 0.000 -0.882) 0.882 1.899 ( 0.000 0.000 1.256) 1.256 1.899 ( 0.000 0.000 1.256) 1.256 1.907 ( 0.000 -0.000 -0.692) 0.692 1.907 ( 0.000 0.000 -0.692) 0.692 2.040 ( 0.000 0.000 -0.167) 0.167 2.040 ( 0.000 0.000 -0.167) 0.167 2.060 ( 0.000 0.000 -0.688) 0.688 2.060 ( 0.000 0.000 -0.688) 0.688 2.160 ( 0.000 -0.000 0.134) 0.134 2.160 ( 0.000 0.000 0.134) 0.134 2.170 ( 0.000 0.000 0.512) 0.512 2.170 ( 0.000 0.000 0.512) 0.512 2.215 ( 0.000 -0.000 1.970) 1.970 2.215 ( 0.000 0.000 1.970) 1.970 2.222 ( 0.000 0.000 1.467) 1.467 2.222 ( 0.000 0.000 1.467) 1.467 2.314 ( -0.000 0.000 3.286) 3.286 2.314 ( 0.000 0.000 3.286) 3.286 2.327 ( -0.000 -0.000 4.645) 4.645 2.327 ( 0.000 -0.000 4.645) 4.645 2.461 ( 0.000 -0.000 -0.301) 0.301 2.461 ( 0.000 0.000 -0.301) 0.301 2.467 ( 0.000 0.000 -0.335) 0.335 2.467 ( 0.000 0.000 -0.335) 0.335 2.509 ( -0.000 -0.000 -1.893) 1.893 2.509 ( -0.000 0.000 -1.893) 1.893 2.515 ( 0.000 -0.000 -0.149) 0.149 2.515 ( 0.000 0.000 -0.149) 0.149 2.560 ( 0.000 0.000 -0.169) 0.169 2.560 ( 0.000 0.000 -0.169) 0.169 2.604 ( 0.000 0.000 -2.497) 2.497 2.604 ( 0.000 0.000 -2.497) 2.497 2.779 ( 0.000 -0.000 -5.472) 5.472 2.779 ( 0.000 0.000 -5.472) 5.472 2.799 ( 0.000 0.000 -6.961) 6.961 2.799 ( 0.000 0.000 -6.961) 6.961 3.205 ( 0.000 0.000 -0.289) 0.289 3.205 ( 0.000 0.000 -0.289) 0.289 3.211 ( 0.000 0.000 -0.373) 0.373 3.211 ( 0.000 0.000 -0.373) 0.373 3.251 ( 0.000 0.000 0.857) 0.857 3.251 ( 0.000 0.000 0.857) 0.857 3.290 ( 0.000 0.000 -1.027) 1.027 3.290 ( 0.000 0.000 -1.027) 1.027 3.598 ( -0.000 -0.000 6.547) 6.547 3.598 ( -0.000 0.000 6.547) 6.547 3.599 ( 0.000 -0.000 5.196) 5.196 3.599 ( 0.000 0.000 5.196) 5.196 3.717 ( 0.000 0.000 0.251) 0.251 3.717 ( 0.000 0.000 0.251) 0.251 3.727 ( 0.000 0.000 0.568) 0.568 3.727 ( 0.000 0.000 0.568) 0.568 4.210 ( -0.000 -0.000 -2.198) 2.198 4.210 ( 0.000 0.000 -2.198) 2.198 4.229 ( 0.000 -0.000 -2.860) 2.860 4.229 ( 0.000 0.000 -2.860) 2.860 5.863 ( 0.000 0.000 0.193) 0.193 5.863 ( 0.000 0.000 0.193) 0.193 5.881 ( 0.000 0.000 -0.767) 0.767 5.881 ( 0.000 0.000 -0.767) 0.767 5.970 ( 0.000 0.000 -2.421) 2.421 5.970 ( 0.000 0.000 -2.421) 2.421 5.976 ( 0.000 -0.000 -2.621) 2.621 5.976 ( -0.000 0.000 -2.621) 2.621 6.269 ( 0.000 0.000 6.129) 6.129 6.269 ( 0.000 0.000 6.129) 6.129 6.293 ( 0.000 0.000 4.582) 4.582 6.293 ( 0.000 0.000 4.582) 4.582 6.430 ( -0.000 -0.000 -1.252) 1.252 6.430 ( 0.000 0.000 -1.252) 1.252 6.469 ( 0.000 0.000 -2.252) 2.252 6.469 ( 0.000 0.000 -2.252) 2.252 6.639 ( 0.000 0.000 -0.190) 0.190 6.639 ( 0.000 0.000 -0.190) 0.190 6.675 ( 0.000 0.000 -1.331) 1.331 6.675 ( 0.000 0.000 -1.331) 1.331 6.950 ( 0.000 0.000 1.538) 1.538 6.950 ( 0.000 0.000 1.538) 1.538 7.006 ( 0.000 0.000 -0.933) 0.933 7.006 ( 0.000 0.000 -0.933) 0.933 7.095 ( 0.000 0.000 1.431) 1.431 7.095 ( 0.000 0.000 1.431) 1.431 7.107 ( 0.000 -0.000 0.428) 0.428 7.107 ( 0.000 -0.000 0.428) 0.428 7.194 ( 0.000 0.000 -2.072) 2.072 7.194 ( 0.000 0.000 -2.072) 2.072 7.215 ( 0.000 0.000 -2.629) 2.629 7.215 ( 0.000 0.000 -2.629) 2.629 7.335 ( 0.000 0.000 0.432) 0.432 7.335 ( 0.000 0.000 0.432) 0.432 7.346 ( 0.000 0.000 -0.038) 0.038 7.346 ( 0.000 0.000 -0.038) 0.038 7.371 ( 0.000 0.000 1.089) 1.089 7.371 ( 0.000 0.000 1.089) 1.089 7.381 ( 0.000 0.000 0.545) 0.545 7.381 ( 0.000 0.000 0.545) 0.545 7.883 ( 0.000 0.000 0.076) 0.076 7.883 ( 0.000 0.000 0.076) 0.076 7.884 ( 0.000 0.000 0.005) 0.005 7.884 ( 0.000 0.000 0.005) 0.005 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( -1.388 -1.388 -1.388) 2.404 0.286 ( -1.388 -1.388 -1.388) 2.404 0.286 ( 1.388 1.388 1.388) 2.404 0.286 ( 1.388 1.388 1.388) 2.404 0.366 ( -1.629 -1.629 -1.629) 2.822 0.366 ( -1.629 -1.629 -1.629) 2.822 0.366 ( 1.629 1.629 1.629) 2.822 0.366 ( 1.629 1.629 1.629) 2.822 0.468 ( -0.851 -0.851 -0.851) 1.475 0.468 ( -0.851 -0.851 -0.851) 1.475 0.468 ( 0.851 0.851 0.851) 1.475 0.468 ( 0.851 0.851 0.851) 1.475 0.576 ( -0.303 -0.303 -0.303) 0.525 0.576 ( -0.303 -0.303 -0.303) 0.525 0.576 ( 0.303 0.303 0.303) 0.525 0.576 ( 0.303 0.303 0.303) 0.525 0.661 ( -1.420 -1.420 -1.420) 2.460 0.661 ( -1.420 -1.420 -1.420) 2.460 0.661 ( 1.420 1.420 1.420) 2.460 0.661 ( 1.420 1.420 1.420) 2.460 0.752 ( -0.059 -0.059 -0.059) 0.102 0.752 ( -0.059 -0.059 -0.059) 0.102 0.752 ( 0.059 0.059 0.059) 0.102 0.752 ( 0.059 0.059 0.059) 0.102 0.814 ( -0.154 -0.154 -0.154) 0.267 0.814 ( -0.154 -0.154 -0.154) 0.267 0.814 ( 0.154 0.154 0.154) 0.267 0.814 ( 0.154 0.154 0.154) 0.267 0.839 ( -0.584 -0.584 -0.584) 1.011 0.839 ( -0.584 -0.584 -0.584) 1.011 0.839 ( 0.584 0.584 0.584) 1.011 0.839 ( 0.584 0.584 0.584) 1.011 0.897 ( -0.012 -0.012 -0.012) 0.021 0.897 ( -0.012 -0.012 -0.012) 0.021 0.897 ( 0.012 0.012 0.012) 0.021 0.897 ( 0.012 0.012 0.012) 0.021 0.954 ( -1.229 -1.229 -1.229) 2.128 0.954 ( -1.229 -1.229 -1.229) 2.128 0.954 ( 1.229 1.229 1.229) 2.128 0.954 ( 1.229 1.229 1.229) 2.128 0.979 ( -0.057 -0.057 -0.057) 0.099 0.979 ( -0.057 -0.057 -0.057) 0.099 0.979 ( 0.057 0.057 0.057) 0.099 0.979 ( 0.057 0.057 0.057) 0.099 1.053 ( -0.569 -0.569 -0.569) 0.986 1.053 ( -0.569 -0.569 -0.569) 0.986 1.053 ( 0.569 0.569 0.569) 0.986 1.053 ( 0.569 0.569 0.569) 0.986 1.131 ( -0.583 -0.583 -0.583) 1.009 1.131 ( -0.583 -0.583 -0.583) 1.009 1.131 ( 0.583 0.583 0.583) 1.009 1.131 ( 0.583 0.583 0.583) 1.009 1.152 ( -0.104 -0.104 -0.104) 0.179 1.152 ( -0.104 -0.104 -0.104) 0.179 1.152 ( 0.104 0.104 0.104) 0.179 1.152 ( 0.104 0.104 0.104) 0.179 1.232 ( -0.339 -0.339 -0.339) 0.587 1.232 ( -0.339 -0.339 -0.339) 0.587 1.232 ( 0.339 0.339 0.339) 0.587 1.232 ( 0.339 0.339 0.339) 0.587 1.243 ( -0.190 -0.190 -0.190) 0.329 1.243 ( -0.190 -0.190 -0.190) 0.329 1.243 ( 0.190 0.190 0.190) 0.329 1.243 ( 0.190 0.190 0.190) 0.329 1.289 ( -0.809 -0.809 -0.809) 1.402 1.289 ( -0.809 -0.809 -0.809) 1.402 1.289 ( 0.809 0.809 0.809) 1.402 1.289 ( 0.809 0.809 0.809) 1.402 1.301 ( -0.283 -0.283 -0.283) 0.490 1.301 ( -0.283 -0.283 -0.283) 0.490 1.301 ( 0.283 0.283 0.283) 0.490 1.301 ( 0.283 0.283 0.283) 0.490 1.340 ( -0.312 -0.312 -0.312) 0.541 1.340 ( -0.312 -0.312 -0.312) 0.541 1.340 ( 0.312 0.312 0.312) 0.541 1.340 ( 0.312 0.312 0.312) 0.541 1.412 ( -0.659 -0.659 -0.659) 1.141 1.412 ( -0.659 -0.659 -0.659) 1.141 1.412 ( 0.659 0.659 0.659) 1.141 1.412 ( 0.659 0.659 0.659) 1.141 1.454 ( -0.412 -0.412 -0.412) 0.714 1.454 ( -0.412 -0.412 -0.412) 0.714 1.454 ( 0.412 0.412 0.412) 0.714 1.454 ( 0.412 0.412 0.412) 0.714 1.484 ( -0.590 -0.590 -0.590) 1.022 1.484 ( -0.590 -0.590 -0.590) 1.022 1.484 ( 0.590 0.590 0.590) 1.022 1.484 ( 0.590 0.590 0.590) 1.022 1.500 ( -0.107 -0.107 -0.107) 0.185 1.500 ( -0.107 -0.107 -0.107) 0.185 1.500 ( 0.107 0.107 0.107) 0.185 1.500 ( 0.107 0.107 0.107) 0.185 1.546 ( -1.211 -1.211 -1.211) 2.098 1.546 ( -1.211 -1.211 -1.211) 2.098 1.546 ( 1.211 1.211 1.211) 2.098 1.546 ( 1.211 1.211 1.211) 2.098 1.551 ( -0.325 -0.325 -0.325) 0.564 1.551 ( -0.325 -0.325 -0.325) 0.564 1.551 ( 0.325 0.325 0.325) 0.564 1.551 ( 0.325 0.325 0.325) 0.564 1.663 ( -0.628 -0.628 -0.628) 1.088 1.663 ( -0.628 -0.628 -0.628) 1.088 1.663 ( 0.628 0.628 0.628) 1.088 1.663 ( 0.628 0.628 0.628) 1.088 1.744 ( -1.341 -1.341 -1.341) 2.323 1.744 ( -1.341 -1.341 -1.341) 2.323 1.744 ( 1.341 1.341 1.341) 2.323 1.744 ( 1.341 1.341 1.341) 2.323 1.816 ( -0.503 -0.503 -0.503) 0.871 1.816 ( -0.503 -0.503 -0.503) 0.871 1.816 ( 0.503 0.503 0.503) 0.871 1.816 ( 0.503 0.503 0.503) 0.871 1.835 ( -0.098 -0.098 -0.098) 0.169 1.835 ( -0.098 -0.098 -0.098) 0.169 1.835 ( 0.098 0.098 0.098) 0.169 1.835 ( 0.098 0.098 0.098) 0.169 1.906 ( -0.152 -0.152 -0.152) 0.263 1.906 ( -0.152 -0.152 -0.152) 0.263 1.906 ( 0.152 0.152 0.152) 0.263 1.906 ( 0.152 0.152 0.152) 0.263 2.045 ( -0.351 -0.351 -0.351) 0.609 2.045 ( -0.351 -0.351 -0.351) 0.609 2.045 ( 0.351 0.351 0.351) 0.609 2.045 ( 0.351 0.351 0.351) 0.609 2.171 ( -0.267 -0.267 -0.267) 0.463 2.171 ( -0.267 -0.267 -0.267) 0.463 2.171 ( 0.267 0.267 0.267) 0.463 2.171 ( 0.267 0.267 0.267) 0.463 2.240 ( -0.061 -0.061 -0.061) 0.106 2.240 ( -0.061 -0.061 -0.061) 0.106 2.240 ( 0.061 0.061 0.061) 0.106 2.240 ( 0.061 0.061 0.061) 0.106 2.385 ( -1.216 -1.216 -1.216) 2.106 2.385 ( -1.216 -1.216 -1.216) 2.106 2.385 ( 1.216 1.216 1.216) 2.106 2.385 ( 1.216 1.216 1.216) 2.106 2.459 ( -0.119 -0.119 -0.119) 0.207 2.459 ( -0.119 -0.119 -0.119) 0.207 2.459 ( 0.119 0.119 0.119) 0.207 2.459 ( 0.119 0.119 0.119) 0.207 2.489 ( -1.383 -1.383 -1.383) 2.395 2.489 ( -1.383 -1.383 -1.383) 2.395 2.489 ( 1.383 1.383 1.383) 2.395 2.489 ( 1.383 1.383 1.383) 2.395 2.558 ( -0.301 -0.301 -0.301) 0.522 2.558 ( -0.301 -0.301 -0.301) 0.522 2.558 ( 0.301 0.301 0.301) 0.522 2.558 ( 0.301 0.301 0.301) 0.522 2.719 ( -0.195 -0.195 -0.195) 0.338 2.719 ( -0.195 -0.195 -0.195) 0.338 2.719 ( 0.195 0.195 0.195) 0.338 2.719 ( 0.195 0.195 0.195) 0.338 3.204 ( -0.132 -0.132 -0.132) 0.228 3.204 ( -0.132 -0.132 -0.132) 0.228 3.204 ( 0.132 0.132 0.132) 0.228 3.204 ( 0.132 0.132 0.132) 0.228 3.269 ( -0.563 -0.563 -0.563) 0.975 3.269 ( -0.563 -0.563 -0.563) 0.975 3.269 ( 0.563 0.563 0.563) 0.975 3.269 ( 0.563 0.563 0.563) 0.975 3.663 ( -0.329 -0.329 -0.329) 0.569 3.663 ( -0.329 -0.329 -0.329) 0.569 3.663 ( 0.329 0.329 0.329) 0.569 3.663 ( 0.329 0.329 0.329) 0.569 3.733 ( -0.388 -0.388 -0.388) 0.673 3.733 ( -0.388 -0.388 -0.388) 0.673 3.733 ( 0.388 0.388 0.388) 0.673 3.733 ( 0.388 0.388 0.388) 0.673 4.186 ( -0.311 -0.311 -0.311) 0.539 4.186 ( -0.311 -0.311 -0.311) 0.539 4.186 ( 0.311 0.311 0.311) 0.539 4.186 ( 0.311 0.311 0.311) 0.539 5.868 ( -0.237 -0.237 -0.237) 0.411 5.868 ( -0.237 -0.237 -0.237) 0.411 5.868 ( 0.237 0.237 0.237) 0.411 5.868 ( 0.237 0.237 0.237) 0.411 5.948 ( -0.080 -0.080 -0.080) 0.139 5.948 ( -0.080 -0.080 -0.080) 0.139 5.948 ( 0.080 0.080 0.080) 0.139 5.948 ( 0.080 0.080 0.080) 0.139 6.356 ( -0.066 -0.066 -0.066) 0.114 6.356 ( -0.066 -0.066 -0.066) 0.114 6.356 ( 0.066 0.066 0.066) 0.114 6.356 ( 0.066 0.066 0.066) 0.114 6.414 ( -0.945 -0.945 -0.945) 1.636 6.414 ( -0.945 -0.945 -0.945) 1.636 6.414 ( 0.945 0.945 0.945) 1.636 6.414 ( 0.945 0.945 0.945) 1.636 6.647 ( -0.631 -0.631 -0.631) 1.093 6.647 ( -0.631 -0.631 -0.631) 1.093 6.647 ( 0.631 0.631 0.631) 1.093 6.647 ( 0.631 0.631 0.631) 1.093 6.983 ( -0.856 -0.856 -0.856) 1.482 6.983 ( -0.856 -0.856 -0.856) 1.482 6.983 ( 0.856 0.856 0.856) 1.482 6.983 ( 0.856 0.856 0.856) 1.482 7.115 ( -0.018 -0.018 -0.018) 0.032 7.115 ( -0.018 -0.018 -0.018) 0.032 7.115 ( 0.018 0.018 0.018) 0.032 7.115 ( 0.018 0.018 0.018) 0.032 7.174 ( -0.472 -0.472 -0.472) 0.818 7.174 ( -0.472 -0.472 -0.472) 0.818 7.174 ( 0.472 0.472 0.472) 0.818 7.174 ( 0.472 0.472 0.472) 0.818 7.342 ( -0.156 -0.156 -0.156) 0.269 7.342 ( -0.156 -0.156 -0.156) 0.269 7.342 ( 0.156 0.156 0.156) 0.269 7.342 ( 0.156 0.156 0.156) 0.269 7.385 ( -0.129 -0.129 -0.129) 0.223 7.385 ( -0.129 -0.129 -0.129) 0.223 7.385 ( 0.129 0.129 0.129) 0.223 7.385 ( 0.129 0.129 0.129) 0.223 7.884 ( -0.027 -0.027 -0.027) 0.047 7.884 ( -0.027 -0.027 -0.027) 0.047 7.884 ( 0.027 0.027 0.027) 0.047 7.884 ( 0.027 0.027 0.027) 0.047 =================== 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 3/13824 10.0 1.886 1.886 1.886 0.000 0.000 0.000 3/13824 20.0 0.592 0.592 0.592 0.000 0.000 0.000 3/13824 30.0 0.362 0.362 0.362 0.000 0.000 0.000 3/13824 40.0 0.283 0.283 0.283 0.000 0.000 0.000 3/13824 50.0 0.245 0.245 0.245 0.000 0.000 0.000 3/13824 60.0 0.219 0.219 0.219 0.000 0.000 0.000 3/13824 70.0 0.200 0.200 0.200 0.000 0.000 0.000 3/13824 80.0 0.183 0.183 0.183 0.000 0.000 0.000 3/13824 90.0 0.169 0.169 0.169 0.000 0.000 0.000 3/13824 100.0 0.157 0.157 0.157 0.000 0.000 0.000 3/13824 110.0 0.147 0.147 0.147 0.000 0.000 0.000 3/13824 120.0 0.137 0.137 0.137 0.000 0.000 0.000 3/13824 130.0 0.129 0.129 0.129 0.000 0.000 0.000 3/13824 140.0 0.121 0.121 0.121 0.000 0.000 0.000 3/13824 150.0 0.114 0.114 0.114 0.000 0.000 0.000 3/13824 160.0 0.108 0.108 0.108 0.000 0.000 0.000 3/13824 170.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 180.0 0.098 0.098 0.098 0.000 0.000 0.000 3/13824 190.0 0.093 0.093 0.093 0.000 0.000 0.000 3/13824 200.0 0.089 0.089 0.089 0.000 0.000 0.000 3/13824 210.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13824 220.0 0.082 0.082 0.082 0.000 0.000 0.000 3/13824 230.0 0.078 0.078 0.078 0.000 0.000 0.000 3/13824 240.0 0.075 0.075 0.075 0.000 0.000 0.000 3/13824 250.0 0.072 0.072 0.072 0.000 0.000 0.000 3/13824 260.0 0.070 0.070 0.070 0.000 0.000 0.000 3/13824 270.0 0.067 0.067 0.067 0.000 0.000 0.000 3/13824 280.0 0.065 0.065 0.065 0.000 0.000 0.000 3/13824 290.0 0.063 0.063 0.063 0.000 0.000 0.000 3/13824 300.0 0.061 0.061 0.061 0.000 0.000 0.000 3/13824 310.0 0.059 0.059 0.059 0.000 0.000 0.000 3/13824 320.0 0.057 0.057 0.057 0.000 0.000 0.000 3/13824 330.0 0.056 0.056 0.056 0.000 0.000 0.000 3/13824 340.0 0.054 0.054 0.054 0.000 0.000 0.000 3/13824 350.0 0.053 0.053 0.053 0.000 0.000 0.000 3/13824 360.0 0.051 0.051 0.051 0.000 0.000 0.000 3/13824 370.0 0.050 0.050 0.050 0.000 0.000 0.000 3/13824 380.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13824 390.0 0.047 0.047 0.047 0.000 0.000 0.000 3/13824 400.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13824 410.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13824 420.0 0.044 0.044 0.044 0.000 0.000 0.000 3/13824 430.0 0.043 0.043 0.043 0.000 0.000 0.000 3/13824 440.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 450.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 460.0 0.040 0.040 0.040 0.000 0.000 0.000 3/13824 470.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 480.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 490.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 500.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 510.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 520.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 530.0 0.035 0.035 0.035 0.000 0.000 0.000 3/13824 540.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 550.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 560.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 570.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 580.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 590.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 600.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 610.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 620.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 630.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 640.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 650.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 660.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 670.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 680.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 690.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 700.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 710.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 720.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 730.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 740.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 750.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 760.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 770.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 780.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 790.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 800.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 810.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 820.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 830.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 840.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 850.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 860.0 0.022 0.022 0.022 0.000 0.000 0.000 3/13824 870.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 880.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 890.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 900.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 910.0 0.021 0.021 0.021 0.000 0.000 0.000 3/13824 920.0 0.020 0.020 0.020 0.000 0.000 0.000 3/13824 930.0 0.020 0.020 0.020 0.000 0.000 0.000 3/13824 940.0 0.020 0.020 0.020 0.000 0.000 0.000 3/13824 950.0 0.020 0.020 0.020 0.000 0.000 0.000 3/13824 960.0 0.019 0.019 0.019 0.000 0.000 0.000 3/13824 970.0 0.019 0.019 0.019 0.000 0.000 0.000 3/13824 980.0 0.019 0.019 0.019 0.000 0.000 0.000 3/13824 990.0 0.019 0.019 0.019 0.000 0.000 0.000 3/13824 1000.0 0.019 0.019 0.019 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:34:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|