----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:42:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.555840780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.991573830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.675416309999999 Atomic positions (fractional): *1 S 0.80101783506103 0.75000000000000 0.24896515605365 32.065 2 S 0.30101783506103 0.75000000000000 0.25103484394635 32.065 3 S 0.69898216493897 0.25000000000000 0.74896515605365 32.065 4 S 0.19898216493897 0.25000000000000 0.75103484394635 32.065 *5 S 0.49964305845953 0.75000000000000 0.58059401364117 32.065 6 S 0.99964305845953 0.75000000000000 0.91940598635883 32.065 7 S 0.00035694154047 0.25000000000000 0.08059401364117 32.065 8 S 0.50035694154047 0.25000000000000 0.41940598635883 32.065 *9 S 0.33611084657579 0.07838581820509 0.05016086923089 32.065 10 S 0.83611084657579 0.42161418179491 0.44983913076911 32.065 11 S 0.16388915342421 0.92161418179491 0.55016086923089 32.065 12 S 0.66388915342421 0.57838581820509 0.94983913076911 32.065 13 S 0.66388915342421 0.92161418179491 0.94983913076911 32.065 14 S 0.33611084657579 0.42161418179491 0.05016086923089 32.065 15 S 0.83611084657579 0.07838581820509 0.44983913076911 32.065 16 S 0.16388915342421 0.57838581820509 0.55016086923089 32.065 *17 Rb 0.55305900563393 0.54331549444376 0.29073974970928 85.468 *18 Rb 0.35910832104565 0.75000000000000 0.91950731589673 85.468 19 Rb 0.64089167895435 0.25000000000000 0.08049268410327 85.468 20 Rb 0.14089167895435 0.25000000000000 0.41950731589673 85.468 21 Rb 0.44694099436607 0.45668450555624 0.70926025029072 85.468 22 Rb 0.94694099436607 0.04331549444376 0.79073974970928 85.468 23 Rb 0.05305900563393 0.54331549444376 0.20926025029072 85.468 24 Rb 0.55305900563393 0.95668450555624 0.29073974970928 85.468 25 Rb 0.44694099436607 0.04331549444376 0.70926025029072 85.468 26 Rb 0.05305900563393 0.95668450555624 0.20926025029072 85.468 27 Rb 0.94694099436607 0.45668450555624 0.79073974970928 85.468 28 Rb 0.85910832104565 0.75000000000000 0.58049268410327 85.468 *29 Nb 0.78033694863170 0.75000000000000 0.01419363442604 92.906 30 Nb 0.28033694863170 0.75000000000000 0.48580636557396 92.906 31 Nb 0.71966305136830 0.25000000000000 0.51419363442604 92.906 32 Nb 0.21966305136830 0.25000000000000 0.98580636557396 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.555840780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.991573830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.675416309999999 Atomic positions (fractional): *1 S 0.80101783506103 0.75000000000000 0.24896515605365 32.065 > 1 2 S 0.30101783506103 0.75000000000000 0.25103484394635 32.065 > 2 3 S 0.69898216493897 0.25000000000000 0.74896515605365 32.065 > 3 4 S 0.19898216493897 0.25000000000000 0.75103484394635 32.065 > 4 *5 S 0.49964305845953 0.75000000000000 0.58059401364117 32.065 > 5 6 S 0.99964305845953 0.75000000000000 0.91940598635883 32.065 > 6 7 S 0.00035694154047 0.25000000000000 0.08059401364117 32.065 > 7 8 S 0.50035694154047 0.25000000000000 0.41940598635883 32.065 > 8 *9 S 0.33611084657579 0.07838581820509 0.05016086923089 32.065 > 9 10 S 0.83611084657579 0.42161418179491 0.44983913076911 32.065 > 10 11 S 0.16388915342421 0.92161418179491 0.55016086923089 32.065 > 11 12 S 0.66388915342421 0.57838581820509 0.94983913076911 32.065 > 12 13 S 0.66388915342421 0.92161418179491 0.94983913076911 32.065 > 13 14 S 0.33611084657579 0.42161418179491 0.05016086923089 32.065 > 14 15 S 0.83611084657579 0.07838581820509 0.44983913076911 32.065 > 15 16 S 0.16388915342421 0.57838581820509 0.55016086923089 32.065 > 16 *17 Rb 0.55305900563393 0.54331549444376 0.29073974970928 85.468 > 17 *18 Rb 0.35910832104565 0.75000000000000 0.91950731589673 85.468 > 18 19 Rb 0.64089167895435 0.25000000000000 0.08049268410327 85.468 > 19 20 Rb 0.14089167895435 0.25000000000000 0.41950731589673 85.468 > 20 21 Rb 0.44694099436607 0.45668450555624 0.70926025029072 85.468 > 21 22 Rb 0.94694099436607 0.04331549444376 0.79073974970928 85.468 > 22 23 Rb 0.05305900563393 0.54331549444376 0.20926025029072 85.468 > 23 24 Rb 0.55305900563393 0.95668450555624 0.29073974970928 85.468 > 24 25 Rb 0.44694099436607 0.04331549444376 0.70926025029072 85.468 > 25 26 Rb 0.05305900563393 0.95668450555624 0.20926025029072 85.468 > 26 27 Rb 0.94694099436607 0.45668450555624 0.79073974970928 85.468 > 27 28 Rb 0.85910832104565 0.75000000000000 0.58049268410327 85.468 > 28 *29 Nb 0.78033694863170 0.75000000000000 0.01419363442604 92.906 > 29 30 Nb 0.28033694863170 0.75000000000000 0.48580636557396 92.906 > 30 31 Nb 0.71966305136830 0.25000000000000 0.51419363442604 92.906 > 31 32 Nb 0.21966305136830 0.25000000000000 0.98580636557396 92.906 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.111681560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.991573830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.350832619999998 Atomic positions (fractional): *1 S 0.40050891753051 0.75000000000000 0.12448257802683 32.065 > 1 2 S 0.90050891753051 0.75000000000000 0.12448257802683 32.065 > 1 3 S 0.40050891753051 0.75000000000000 0.62448257802683 32.065 > 1 4 S 0.90050891753051 0.75000000000000 0.62448257802683 32.065 > 1 5 S 0.15050891753051 0.75000000000000 0.12551742197317 32.065 > 2 6 S 0.65050891753051 0.75000000000000 0.12551742197317 32.065 > 2 7 S 0.15050891753051 0.75000000000000 0.62551742197317 32.065 > 2 8 S 0.65050891753051 0.75000000000000 0.62551742197317 32.065 > 2 9 S 0.34949108246949 0.25000000000000 0.37448257802683 32.065 > 3 10 S 0.84949108246949 0.25000000000000 0.37448257802683 32.065 > 3 11 S 0.34949108246949 0.25000000000000 0.87448257802683 32.065 > 3 12 S 0.84949108246949 0.25000000000000 0.87448257802683 32.065 > 3 13 S 0.09949108246949 0.25000000000000 0.37551742197317 32.065 > 4 14 S 0.59949108246949 0.25000000000000 0.37551742197317 32.065 > 4 15 S 0.09949108246949 0.25000000000000 0.87551742197317 32.065 > 4 16 S 0.59949108246949 0.25000000000000 0.87551742197317 32.065 > 4 *17 S 0.24982152922976 0.75000000000000 0.29029700682058 32.065 > 5 18 S 0.74982152922976 0.75000000000000 0.29029700682058 32.065 > 5 19 S 0.24982152922976 0.75000000000000 0.79029700682058 32.065 > 5 20 S 0.74982152922976 0.75000000000000 0.79029700682058 32.065 > 5 21 S 0.49982152922977 0.75000000000000 0.45970299317942 32.065 > 6 22 S 0.99982152922976 0.75000000000000 0.45970299317942 32.065 > 6 23 S 0.49982152922977 0.75000000000000 0.95970299317942 32.065 > 6 24 S 0.99982152922976 0.75000000000000 0.95970299317942 32.065 > 6 25 S 0.00017847077024 0.25000000000000 0.04029700682058 32.065 > 7 26 S 0.50017847077024 0.25000000000000 0.04029700682058 32.065 > 7 27 S 0.00017847077024 0.25000000000000 0.54029700682058 32.065 > 7 28 S 0.50017847077024 0.25000000000000 0.54029700682058 32.065 > 7 29 S 0.25017847077023 0.25000000000000 0.20970299317942 32.065 > 8 30 S 0.75017847077024 0.25000000000000 0.20970299317942 32.065 > 8 31 S 0.25017847077023 0.25000000000000 0.70970299317942 32.065 > 8 32 S 0.75017847077024 0.25000000000000 0.70970299317942 32.065 > 8 *33 S 0.16805542328790 0.07838581820509 0.02508043461544 32.065 > 9 34 S 0.66805542328790 0.07838581820509 0.02508043461544 32.065 > 9 35 S 0.16805542328790 0.07838581820509 0.52508043461544 32.065 > 9 36 S 0.66805542328790 0.07838581820509 0.52508043461544 32.065 > 9 37 S 0.41805542328790 0.42161418179491 0.22491956538456 32.065 > 10 38 S 0.91805542328790 0.42161418179491 0.22491956538456 32.065 > 10 39 S 0.41805542328790 0.42161418179491 0.72491956538456 32.065 > 10 40 S 0.91805542328790 0.42161418179491 0.72491956538456 32.065 > 10 41 S 0.08194457671210 0.92161418179491 0.27508043461544 32.065 > 11 42 S 0.58194457671210 0.92161418179491 0.27508043461544 32.065 > 11 43 S 0.08194457671210 0.92161418179491 0.77508043461544 32.065 > 11 44 S 0.58194457671210 0.92161418179491 0.77508043461544 32.065 > 11 45 S 0.33194457671210 0.57838581820509 0.47491956538456 32.065 > 12 46 S 0.83194457671210 0.57838581820509 0.47491956538456 32.065 > 12 47 S 0.33194457671210 0.57838581820509 0.97491956538456 32.065 > 12 48 S 0.83194457671210 0.57838581820509 0.97491956538456 32.065 > 12 49 S 0.33194457671210 0.92161418179491 0.47491956538456 32.065 > 13 50 S 0.83194457671210 0.92161418179491 0.47491956538456 32.065 > 13 51 S 0.33194457671210 0.92161418179491 0.97491956538456 32.065 > 13 52 S 0.83194457671210 0.92161418179491 0.97491956538456 32.065 > 13 53 S 0.16805542328790 0.42161418179491 0.02508043461544 32.065 > 14 54 S 0.66805542328790 0.42161418179491 0.02508043461544 32.065 > 14 55 S 0.16805542328790 0.42161418179491 0.52508043461544 32.065 > 14 56 S 0.66805542328790 0.42161418179491 0.52508043461544 32.065 > 14 57 S 0.41805542328790 0.07838581820509 0.22491956538456 32.065 > 15 58 S 0.91805542328790 0.07838581820509 0.22491956538456 32.065 > 15 59 S 0.41805542328790 0.07838581820509 0.72491956538456 32.065 > 15 60 S 0.91805542328790 0.07838581820509 0.72491956538456 32.065 > 15 61 S 0.08194457671210 0.57838581820509 0.27508043461544 32.065 > 16 62 S 0.58194457671210 0.57838581820509 0.27508043461544 32.065 > 16 63 S 0.08194457671210 0.57838581820509 0.77508043461544 32.065 > 16 64 S 0.58194457671210 0.57838581820509 0.77508043461544 32.065 > 16 *65 Rb 0.27652950281696 0.54331549444376 0.14536987485464 85.468 > 17 66 Rb 0.77652950281696 0.54331549444376 0.14536987485464 85.468 > 17 67 Rb 0.27652950281696 0.54331549444376 0.64536987485464 85.468 > 17 68 Rb 0.77652950281696 0.54331549444376 0.64536987485464 85.468 > 17 *69 Rb 0.17955416052282 0.75000000000000 0.45975365794837 85.468 > 18 70 Rb 0.67955416052282 0.75000000000000 0.45975365794837 85.468 > 18 71 Rb 0.17955416052282 0.75000000000000 0.95975365794837 85.468 > 18 72 Rb 0.67955416052282 0.75000000000000 0.95975365794837 85.468 > 18 73 Rb 0.32044583947718 0.25000000000000 0.04024634205163 85.468 > 19 74 Rb 0.82044583947718 0.25000000000000 0.04024634205163 85.468 > 19 75 Rb 0.32044583947718 0.25000000000000 0.54024634205163 85.468 > 19 76 Rb 0.82044583947718 0.25000000000000 0.54024634205163 85.468 > 19 77 Rb 0.07044583947718 0.25000000000000 0.20975365794837 85.468 > 20 78 Rb 0.57044583947718 0.25000000000000 0.20975365794837 85.468 > 20 79 Rb 0.07044583947718 0.25000000000000 0.70975365794837 85.468 > 20 80 Rb 0.57044583947718 0.25000000000000 0.70975365794837 85.468 > 20 81 Rb 0.22347049718304 0.45668450555624 0.35463012514536 85.468 > 21 82 Rb 0.72347049718304 0.45668450555624 0.35463012514536 85.468 > 21 83 Rb 0.22347049718304 0.45668450555624 0.85463012514536 85.468 > 21 84 Rb 0.72347049718304 0.45668450555624 0.85463012514536 85.468 > 21 85 Rb 0.47347049718304 0.04331549444376 0.39536987485464 85.468 > 22 86 Rb 0.97347049718304 0.04331549444376 0.39536987485464 85.468 > 22 87 Rb 0.47347049718304 0.04331549444376 0.89536987485464 85.468 > 22 88 Rb 0.97347049718304 0.04331549444376 0.89536987485464 85.468 > 22 89 Rb 0.02652950281696 0.54331549444376 0.10463012514536 85.468 > 23 90 Rb 0.52652950281696 0.54331549444376 0.10463012514536 85.468 > 23 91 Rb 0.02652950281696 0.54331549444376 0.60463012514536 85.468 > 23 92 Rb 0.52652950281696 0.54331549444376 0.60463012514536 85.468 > 23 93 Rb 0.27652950281696 0.95668450555624 0.14536987485464 85.468 > 24 94 Rb 0.77652950281696 0.95668450555624 0.14536987485464 85.468 > 24 95 Rb 0.27652950281696 0.95668450555624 0.64536987485464 85.468 > 24 96 Rb 0.77652950281696 0.95668450555624 0.64536987485464 85.468 > 24 97 Rb 0.22347049718304 0.04331549444376 0.35463012514536 85.468 > 25 98 Rb 0.72347049718304 0.04331549444376 0.35463012514536 85.468 > 25 99 Rb 0.22347049718304 0.04331549444376 0.85463012514536 85.468 > 25 100 Rb 0.72347049718304 0.04331549444376 0.85463012514536 85.468 > 25 101 Rb 0.02652950281696 0.95668450555624 0.10463012514536 85.468 > 26 102 Rb 0.52652950281696 0.95668450555624 0.10463012514536 85.468 > 26 103 Rb 0.02652950281696 0.95668450555624 0.60463012514536 85.468 > 26 104 Rb 0.52652950281696 0.95668450555624 0.60463012514536 85.468 > 26 105 Rb 0.47347049718304 0.45668450555624 0.39536987485464 85.468 > 27 106 Rb 0.97347049718304 0.45668450555624 0.39536987485464 85.468 > 27 107 Rb 0.47347049718304 0.45668450555624 0.89536987485464 85.468 > 27 108 Rb 0.97347049718304 0.45668450555624 0.89536987485464 85.468 > 27 109 Rb 0.42955416052282 0.75000000000000 0.29024634205163 85.468 > 28 110 Rb 0.92955416052282 0.75000000000000 0.29024634205163 85.468 > 28 111 Rb 0.42955416052282 0.75000000000000 0.79024634205163 85.468 > 28 112 Rb 0.92955416052282 0.75000000000000 0.79024634205163 85.468 > 28 *113 Nb 0.39016847431585 0.75000000000000 0.00709681721302 92.906 > 29 114 Nb 0.89016847431585 0.75000000000000 0.00709681721302 92.906 > 29 115 Nb 0.39016847431585 0.75000000000000 0.50709681721302 92.906 > 29 116 Nb 0.89016847431585 0.75000000000000 0.50709681721302 92.906 > 29 117 Nb 0.14016847431585 0.75000000000000 0.24290318278698 92.906 > 30 118 Nb 0.64016847431585 0.75000000000000 0.24290318278698 92.906 > 30 119 Nb 0.14016847431585 0.75000000000000 0.74290318278698 92.906 > 30 120 Nb 0.64016847431585 0.75000000000000 0.74290318278698 92.906 > 30 121 Nb 0.35983152568415 0.25000000000000 0.25709681721302 92.906 > 31 122 Nb 0.85983152568415 0.25000000000000 0.25709681721302 92.906 > 31 123 Nb 0.35983152568415 0.25000000000000 0.75709681721302 92.906 > 31 124 Nb 0.85983152568415 0.25000000000000 0.75709681721302 92.906 > 31 125 Nb 0.10983152568415 0.25000000000000 0.49290318278698 92.906 > 32 126 Nb 0.60983152568415 0.25000000000000 0.49290318278698 92.906 > 32 127 Nb 0.10983152568415 0.25000000000000 0.99290318278698 92.906 > 32 128 Nb 0.60983152568415 0.25000000000000 0.99290318278698 92.906 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8147374 0.0000000 0.0000000 0.0000000 3.9099018 0.0000000 0.0000000 0.0000000 3.7479723 -------------------------- Born effective charges -------------------------- 1 S -0.8616911 0.0000000 -0.1611260 0.0000000 -0.8081261 0.0000000 -0.1561566 0.0000000 -2.8782944 2 S -0.8616911 0.0000000 0.1611260 0.0000000 -0.8081261 0.0000000 0.1561566 0.0000000 -2.8782944 3 S -0.8616911 0.0000000 0.1611260 0.0000000 -0.8081261 0.0000000 0.1561566 0.0000000 -2.8782944 4 S -0.8616911 0.0000000 -0.1611260 0.0000000 -0.8081261 0.0000000 -0.1561566 0.0000000 -2.8782944 5 S -2.4908270 0.0000000 -0.7188054 0.0000000 -0.8126335 0.0000000 -0.5516610 0.0000000 -1.1608357 6 S -2.4908270 0.0000000 0.7188054 0.0000000 -0.8126335 0.0000000 0.5516610 0.0000000 -1.1608357 7 S -2.4908270 0.0000000 0.7188054 0.0000000 -0.8126335 0.0000000 0.5516610 0.0000000 -1.1608357 8 S -2.4908270 0.0000000 -0.7188054 0.0000000 -0.8126335 0.0000000 -0.5516610 0.0000000 -1.1608357 9 S -1.3199776 0.7084872 -0.2717691 0.9634272 -2.3013529 0.5301412 -0.2860757 0.6153962 -0.9535166 10 S -1.3199776 -0.7084872 0.2717691 -0.9634272 -2.3013529 0.5301412 0.2860757 0.6153962 -0.9535166 11 S -1.3199776 0.7084872 0.2717691 0.9634272 -2.3013529 -0.5301412 0.2860757 -0.6153962 -0.9535166 12 S -1.3199776 -0.7084872 -0.2717691 -0.9634272 -2.3013529 -0.5301412 -0.2860757 -0.6153962 -0.9535166 13 S -1.3199776 0.7084872 -0.2717691 0.9634272 -2.3013529 0.5301412 -0.2860757 0.6153962 -0.9535166 14 S -1.3199776 -0.7084872 -0.2717691 -0.9634272 -2.3013529 -0.5301412 -0.2860757 -0.6153962 -0.9535166 15 S -1.3199776 0.7084872 0.2717691 0.9634272 -2.3013529 -0.5301412 0.2860757 -0.6153962 -0.9535166 16 S -1.3199776 -0.7084872 0.2717691 -0.9634272 -2.3013529 0.5301412 0.2860757 0.6153962 -0.9535166 17 Rb 1.1392636 -0.2324774 -0.0490738 -0.0436387 1.2783949 -0.0770087 -0.1398320 -0.1048672 1.0910209 18 Rb 1.5252608 0.0000000 0.0094566 0.0000000 1.1713567 0.0000000 -0.0932068 0.0000000 1.5295325 19 Rb 1.5252608 0.0000000 0.0094566 0.0000000 1.1713567 0.0000000 -0.0932068 0.0000000 1.5295325 20 Rb 1.5252608 0.0000000 -0.0094566 0.0000000 1.1713567 0.0000000 0.0932068 0.0000000 1.5295325 21 Rb 1.1392636 -0.2324774 -0.0490738 -0.0436387 1.2783949 -0.0770087 -0.1398320 -0.1048672 1.0910209 22 Rb 1.1392636 0.2324774 0.0490738 0.0436387 1.2783949 -0.0770087 0.1398320 -0.1048672 1.0910209 23 Rb 1.1392636 -0.2324774 0.0490738 -0.0436387 1.2783949 0.0770087 0.1398320 0.1048672 1.0910209 24 Rb 1.1392636 0.2324774 -0.0490738 0.0436387 1.2783949 0.0770087 -0.1398320 0.1048672 1.0910209 25 Rb 1.1392636 0.2324774 -0.0490738 0.0436387 1.2783949 0.0770087 -0.1398320 0.1048672 1.0910209 26 Rb 1.1392636 0.2324774 0.0490738 0.0436387 1.2783949 -0.0770087 0.1398320 -0.1048672 1.0910209 27 Rb 1.1392636 -0.2324774 0.0490738 -0.0436387 1.2783949 0.0770087 0.1398320 0.1048672 1.0910209 28 Rb 1.5252608 0.0000000 -0.0094566 0.0000000 1.1713567 0.0000000 0.0932068 0.0000000 1.5295325 29 Nb 2.1886852 0.0000000 -0.0250555 0.0000000 2.4953189 0.0000000 0.1088296 0.0000000 2.2345888 30 Nb 2.1886852 0.0000000 0.0250555 0.0000000 2.4953189 0.0000000 -0.1088296 0.0000000 2.2345888 31 Nb 2.1886852 0.0000000 0.0250555 0.0000000 2.4953189 0.0000000 -0.1088296 0.0000000 2.2345888 32 Nb 2.1886852 0.0000000 -0.0250555 0.0000000 2.4953189 0.0000000 0.1088296 0.0000000 2.2345888 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.867 Solver_block: 200 / 480 - Time: 0.750 Solver_block: 300 / 480 - Time: 0.726 Solver_block: 400 / 480 - Time: 0.744 Solver_block: 480 / 480 - Time: 0.617 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.839 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-07 19:42:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:42:50]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.555840780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.991573830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.675416309999999 Atomic positions (fractional): 1 S 0.80101783506103 0.75000000000000 0.24896515605365 32.065 2 S 0.30101783506103 0.75000000000000 0.25103484394635 32.065 3 S 0.69898216493897 0.25000000000000 0.74896515605365 32.065 4 S 0.19898216493897 0.25000000000000 0.75103484394635 32.065 5 S 0.49964305845953 0.75000000000000 0.58059401364117 32.065 6 S 0.99964305845953 0.75000000000000 0.91940598635883 32.065 7 S 0.00035694154047 0.25000000000000 0.08059401364117 32.065 8 S 0.50035694154047 0.25000000000000 0.41940598635883 32.065 9 S 0.33611084657579 0.07838581820509 0.05016086923089 32.065 10 S 0.83611084657579 0.42161418179491 0.44983913076911 32.065 11 S 0.16388915342421 0.92161418179491 0.55016086923089 32.065 12 S 0.66388915342421 0.57838581820509 0.94983913076911 32.065 13 S 0.66388915342421 0.92161418179491 0.94983913076911 32.065 14 S 0.33611084657579 0.42161418179491 0.05016086923089 32.065 15 S 0.83611084657579 0.07838581820509 0.44983913076911 32.065 16 S 0.16388915342421 0.57838581820509 0.55016086923089 32.065 17 Rb 0.55305900563393 0.54331549444376 0.29073974970928 85.468 18 Rb 0.35910832104565 0.75000000000000 0.91950731589673 85.468 19 Rb 0.64089167895435 0.25000000000000 0.08049268410327 85.468 20 Rb 0.14089167895435 0.25000000000000 0.41950731589673 85.468 21 Rb 0.44694099436607 0.45668450555624 0.70926025029072 85.468 22 Rb 0.94694099436607 0.04331549444376 0.79073974970928 85.468 23 Rb 0.05305900563393 0.54331549444376 0.20926025029072 85.468 24 Rb 0.55305900563393 0.95668450555624 0.29073974970928 85.468 25 Rb 0.44694099436607 0.04331549444376 0.70926025029072 85.468 26 Rb 0.05305900563393 0.95668450555624 0.20926025029072 85.468 27 Rb 0.94694099436607 0.45668450555624 0.79073974970928 85.468 28 Rb 0.85910832104565 0.75000000000000 0.58049268410327 85.468 29 Nb 0.78033694863170 0.75000000000000 0.01419363442604 92.906 30 Nb 0.28033694863170 0.75000000000000 0.48580636557396 92.906 31 Nb 0.71966305136830 0.25000000000000 0.51419363442604 92.906 32 Nb 0.21966305136830 0.25000000000000 0.98580636557396 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.111681560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.991573830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.350832619999998 Atomic positions (fractional): 1 S 0.40050891753051 0.75000000000000 0.12448257802683 32.065 > 1 2 S 0.90050891753051 0.75000000000000 0.12448257802683 32.065 > 1 3 S 0.40050891753051 0.75000000000000 0.62448257802683 32.065 > 1 4 S 0.90050891753051 0.75000000000000 0.62448257802683 32.065 > 1 5 S 0.15050891753051 0.75000000000000 0.12551742197317 32.065 > 5 6 S 0.65050891753051 0.75000000000000 0.12551742197317 32.065 > 5 7 S 0.15050891753051 0.75000000000000 0.62551742197317 32.065 > 5 8 S 0.65050891753051 0.75000000000000 0.62551742197317 32.065 > 5 9 S 0.34949108246949 0.25000000000000 0.37448257802683 32.065 > 9 10 S 0.84949108246949 0.25000000000000 0.37448257802683 32.065 > 9 11 S 0.34949108246949 0.25000000000000 0.87448257802683 32.065 > 9 12 S 0.84949108246949 0.25000000000000 0.87448257802683 32.065 > 9 13 S 0.09949108246949 0.25000000000000 0.37551742197317 32.065 > 13 14 S 0.59949108246949 0.25000000000000 0.37551742197317 32.065 > 13 15 S 0.09949108246949 0.25000000000000 0.87551742197317 32.065 > 13 16 S 0.59949108246949 0.25000000000000 0.87551742197317 32.065 > 13 17 S 0.24982152922976 0.75000000000000 0.29029700682058 32.065 > 17 18 S 0.74982152922976 0.75000000000000 0.29029700682058 32.065 > 17 19 S 0.24982152922976 0.75000000000000 0.79029700682058 32.065 > 17 20 S 0.74982152922976 0.75000000000000 0.79029700682058 32.065 > 17 21 S 0.49982152922977 0.75000000000000 0.45970299317942 32.065 > 21 22 S 0.99982152922976 0.75000000000000 0.45970299317942 32.065 > 21 23 S 0.49982152922977 0.75000000000000 0.95970299317942 32.065 > 21 24 S 0.99982152922976 0.75000000000000 0.95970299317942 32.065 > 21 25 S 0.00017847077024 0.25000000000000 0.04029700682058 32.065 > 25 26 S 0.50017847077024 0.25000000000000 0.04029700682058 32.065 > 25 27 S 0.00017847077024 0.25000000000000 0.54029700682058 32.065 > 25 28 S 0.50017847077024 0.25000000000000 0.54029700682058 32.065 > 25 29 S 0.25017847077023 0.25000000000000 0.20970299317942 32.065 > 29 30 S 0.75017847077024 0.25000000000000 0.20970299317942 32.065 > 29 31 S 0.25017847077023 0.25000000000000 0.70970299317942 32.065 > 29 32 S 0.75017847077024 0.25000000000000 0.70970299317942 32.065 > 29 33 S 0.16805542328790 0.07838581820509 0.02508043461544 32.065 > 33 34 S 0.66805542328790 0.07838581820509 0.02508043461544 32.065 > 33 35 S 0.16805542328790 0.07838581820509 0.52508043461544 32.065 > 33 36 S 0.66805542328790 0.07838581820509 0.52508043461544 32.065 > 33 37 S 0.41805542328790 0.42161418179491 0.22491956538456 32.065 > 37 38 S 0.91805542328790 0.42161418179491 0.22491956538456 32.065 > 37 39 S 0.41805542328790 0.42161418179491 0.72491956538456 32.065 > 37 40 S 0.91805542328790 0.42161418179491 0.72491956538456 32.065 > 37 41 S 0.08194457671210 0.92161418179491 0.27508043461544 32.065 > 41 42 S 0.58194457671210 0.92161418179491 0.27508043461544 32.065 > 41 43 S 0.08194457671210 0.92161418179491 0.77508043461544 32.065 > 41 44 S 0.58194457671210 0.92161418179491 0.77508043461544 32.065 > 41 45 S 0.33194457671210 0.57838581820509 0.47491956538456 32.065 > 45 46 S 0.83194457671210 0.57838581820509 0.47491956538456 32.065 > 45 47 S 0.33194457671210 0.57838581820509 0.97491956538456 32.065 > 45 48 S 0.83194457671210 0.57838581820509 0.97491956538456 32.065 > 45 49 S 0.33194457671210 0.92161418179491 0.47491956538456 32.065 > 49 50 S 0.83194457671210 0.92161418179491 0.47491956538456 32.065 > 49 51 S 0.33194457671210 0.92161418179491 0.97491956538456 32.065 > 49 52 S 0.83194457671210 0.92161418179491 0.97491956538456 32.065 > 49 53 S 0.16805542328790 0.42161418179491 0.02508043461544 32.065 > 53 54 S 0.66805542328790 0.42161418179491 0.02508043461544 32.065 > 53 55 S 0.16805542328790 0.42161418179491 0.52508043461544 32.065 > 53 56 S 0.66805542328790 0.42161418179491 0.52508043461544 32.065 > 53 57 S 0.41805542328790 0.07838581820509 0.22491956538456 32.065 > 57 58 S 0.91805542328790 0.07838581820509 0.22491956538456 32.065 > 57 59 S 0.41805542328790 0.07838581820509 0.72491956538456 32.065 > 57 60 S 0.91805542328790 0.07838581820509 0.72491956538456 32.065 > 57 61 S 0.08194457671210 0.57838581820509 0.27508043461544 32.065 > 61 62 S 0.58194457671210 0.57838581820509 0.27508043461544 32.065 > 61 63 S 0.08194457671210 0.57838581820509 0.77508043461544 32.065 > 61 64 S 0.58194457671210 0.57838581820509 0.77508043461544 32.065 > 61 65 Rb 0.27652950281696 0.54331549444376 0.14536987485464 85.468 > 65 66 Rb 0.77652950281696 0.54331549444376 0.14536987485464 85.468 > 65 67 Rb 0.27652950281696 0.54331549444376 0.64536987485464 85.468 > 65 68 Rb 0.77652950281696 0.54331549444376 0.64536987485464 85.468 > 65 69 Rb 0.17955416052282 0.75000000000000 0.45975365794837 85.468 > 69 70 Rb 0.67955416052282 0.75000000000000 0.45975365794837 85.468 > 69 71 Rb 0.17955416052282 0.75000000000000 0.95975365794837 85.468 > 69 72 Rb 0.67955416052282 0.75000000000000 0.95975365794837 85.468 > 69 73 Rb 0.32044583947718 0.25000000000000 0.04024634205163 85.468 > 73 74 Rb 0.82044583947718 0.25000000000000 0.04024634205163 85.468 > 73 75 Rb 0.32044583947718 0.25000000000000 0.54024634205163 85.468 > 73 76 Rb 0.82044583947718 0.25000000000000 0.54024634205163 85.468 > 73 77 Rb 0.07044583947718 0.25000000000000 0.20975365794837 85.468 > 77 78 Rb 0.57044583947718 0.25000000000000 0.20975365794837 85.468 > 77 79 Rb 0.07044583947718 0.25000000000000 0.70975365794837 85.468 > 77 80 Rb 0.57044583947718 0.25000000000000 0.70975365794837 85.468 > 77 81 Rb 0.22347049718304 0.45668450555624 0.35463012514536 85.468 > 81 82 Rb 0.72347049718304 0.45668450555624 0.35463012514536 85.468 > 81 83 Rb 0.22347049718304 0.45668450555624 0.85463012514536 85.468 > 81 84 Rb 0.72347049718304 0.45668450555624 0.85463012514536 85.468 > 81 85 Rb 0.47347049718304 0.04331549444376 0.39536987485464 85.468 > 85 86 Rb 0.97347049718304 0.04331549444376 0.39536987485464 85.468 > 85 87 Rb 0.47347049718304 0.04331549444376 0.89536987485464 85.468 > 85 88 Rb 0.97347049718304 0.04331549444376 0.89536987485464 85.468 > 85 89 Rb 0.02652950281696 0.54331549444376 0.10463012514536 85.468 > 89 90 Rb 0.52652950281696 0.54331549444376 0.10463012514536 85.468 > 89 91 Rb 0.02652950281696 0.54331549444376 0.60463012514536 85.468 > 89 92 Rb 0.52652950281696 0.54331549444376 0.60463012514536 85.468 > 89 93 Rb 0.27652950281696 0.95668450555624 0.14536987485464 85.468 > 93 94 Rb 0.77652950281696 0.95668450555624 0.14536987485464 85.468 > 93 95 Rb 0.27652950281696 0.95668450555624 0.64536987485464 85.468 > 93 96 Rb 0.77652950281696 0.95668450555624 0.64536987485464 85.468 > 93 97 Rb 0.22347049718304 0.04331549444376 0.35463012514536 85.468 > 97 98 Rb 0.72347049718304 0.04331549444376 0.35463012514536 85.468 > 97 99 Rb 0.22347049718304 0.04331549444376 0.85463012514536 85.468 > 97 100 Rb 0.72347049718304 0.04331549444376 0.85463012514536 85.468 > 97 101 Rb 0.02652950281696 0.95668450555624 0.10463012514536 85.468 > 101 102 Rb 0.52652950281696 0.95668450555624 0.10463012514536 85.468 > 101 103 Rb 0.02652950281696 0.95668450555624 0.60463012514536 85.468 > 101 104 Rb 0.52652950281696 0.95668450555624 0.60463012514536 85.468 > 101 105 Rb 0.47347049718304 0.45668450555624 0.39536987485464 85.468 > 105 106 Rb 0.97347049718304 0.45668450555624 0.39536987485464 85.468 > 105 107 Rb 0.47347049718304 0.45668450555624 0.89536987485464 85.468 > 105 108 Rb 0.97347049718304 0.45668450555624 0.89536987485464 85.468 > 105 109 Rb 0.42955416052282 0.75000000000000 0.29024634205163 85.468 > 109 110 Rb 0.92955416052282 0.75000000000000 0.29024634205163 85.468 > 109 111 Rb 0.42955416052282 0.75000000000000 0.79024634205163 85.468 > 109 112 Rb 0.92955416052282 0.75000000000000 0.79024634205163 85.468 > 109 113 Nb 0.39016847431585 0.75000000000000 0.00709681721302 92.906 > 113 114 Nb 0.89016847431585 0.75000000000000 0.00709681721302 92.906 > 113 115 Nb 0.39016847431585 0.75000000000000 0.50709681721302 92.906 > 113 116 Nb 0.89016847431585 0.75000000000000 0.50709681721302 92.906 > 113 117 Nb 0.14016847431585 0.75000000000000 0.24290318278698 92.906 > 117 118 Nb 0.64016847431585 0.75000000000000 0.24290318278698 92.906 > 117 119 Nb 0.14016847431585 0.75000000000000 0.74290318278698 92.906 > 117 120 Nb 0.64016847431585 0.75000000000000 0.74290318278698 92.906 > 117 121 Nb 0.35983152568415 0.25000000000000 0.25709681721302 92.906 > 121 122 Nb 0.85983152568415 0.25000000000000 0.25709681721302 92.906 > 121 123 Nb 0.35983152568415 0.25000000000000 0.75709681721302 92.906 > 121 124 Nb 0.85983152568415 0.25000000000000 0.75709681721302 92.906 > 121 125 Nb 0.10983152568415 0.25000000000000 0.49290318278698 92.906 > 125 126 Nb 0.60983152568415 0.25000000000000 0.49290318278698 92.906 > 125 127 Nb 0.10983152568415 0.25000000000000 0.99290318278698 92.906 > 125 128 Nb 0.60983152568415 0.25000000000000 0.99290318278698 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8147374 0.0000000 0.0000000 0.0000000 3.9099018 0.0000000 0.0000000 0.0000000 3.7479723 -------------------------- Born effective charges -------------------------- 1 S -0.8616911 0.0000000 -0.1611260 0.0000000 -0.8081261 0.0000000 -0.1561566 0.0000000 -2.8782944 2 S -0.8616911 0.0000000 0.1611260 0.0000000 -0.8081261 0.0000000 0.1561566 0.0000000 -2.8782944 3 S -0.8616911 0.0000000 0.1611260 0.0000000 -0.8081261 0.0000000 0.1561566 0.0000000 -2.8782944 4 S -0.8616911 0.0000000 -0.1611260 0.0000000 -0.8081261 0.0000000 -0.1561566 0.0000000 -2.8782944 5 S -2.4908270 0.0000000 -0.7188054 0.0000000 -0.8126335 0.0000000 -0.5516610 0.0000000 -1.1608357 6 S -2.4908270 0.0000000 0.7188054 0.0000000 -0.8126335 0.0000000 0.5516610 0.0000000 -1.1608357 7 S -2.4908270 0.0000000 0.7188054 0.0000000 -0.8126335 0.0000000 0.5516610 0.0000000 -1.1608357 8 S -2.4908270 0.0000000 -0.7188054 0.0000000 -0.8126335 0.0000000 -0.5516610 0.0000000 -1.1608357 9 S -1.3199776 0.7084872 -0.2717691 0.9634272 -2.3013529 0.5301412 -0.2860757 0.6153962 -0.9535166 10 S -1.3199776 -0.7084872 0.2717691 -0.9634272 -2.3013529 0.5301412 0.2860757 0.6153962 -0.9535166 11 S -1.3199776 0.7084872 0.2717691 0.9634272 -2.3013529 -0.5301412 0.2860757 -0.6153962 -0.9535166 12 S -1.3199776 -0.7084872 -0.2717691 -0.9634272 -2.3013529 -0.5301412 -0.2860757 -0.6153962 -0.9535166 13 S -1.3199776 0.7084872 -0.2717691 0.9634272 -2.3013529 0.5301412 -0.2860757 0.6153962 -0.9535166 14 S -1.3199776 -0.7084872 -0.2717691 -0.9634272 -2.3013529 -0.5301412 -0.2860757 -0.6153962 -0.9535166 15 S -1.3199776 0.7084872 0.2717691 0.9634272 -2.3013529 -0.5301412 0.2860757 -0.6153962 -0.9535166 16 S -1.3199776 -0.7084872 0.2717691 -0.9634272 -2.3013529 0.5301412 0.2860757 0.6153962 -0.9535166 17 Rb 1.1392636 -0.2324774 -0.0490738 -0.0436387 1.2783949 -0.0770087 -0.1398320 -0.1048672 1.0910209 18 Rb 1.5252608 0.0000000 0.0094566 0.0000000 1.1713567 0.0000000 -0.0932068 0.0000000 1.5295325 19 Rb 1.5252608 0.0000000 0.0094566 0.0000000 1.1713567 0.0000000 -0.0932068 0.0000000 1.5295325 20 Rb 1.5252608 0.0000000 -0.0094566 0.0000000 1.1713567 0.0000000 0.0932068 0.0000000 1.5295325 21 Rb 1.1392636 -0.2324774 -0.0490738 -0.0436387 1.2783949 -0.0770087 -0.1398320 -0.1048672 1.0910209 22 Rb 1.1392636 0.2324774 0.0490738 0.0436387 1.2783949 -0.0770087 0.1398320 -0.1048672 1.0910209 23 Rb 1.1392636 -0.2324774 0.0490738 -0.0436387 1.2783949 0.0770087 0.1398320 0.1048672 1.0910209 24 Rb 1.1392636 0.2324774 -0.0490738 0.0436387 1.2783949 0.0770087 -0.1398320 0.1048672 1.0910209 25 Rb 1.1392636 0.2324774 -0.0490738 0.0436387 1.2783949 0.0770087 -0.1398320 0.1048672 1.0910209 26 Rb 1.1392636 0.2324774 0.0490738 0.0436387 1.2783949 -0.0770087 0.1398320 -0.1048672 1.0910209 27 Rb 1.1392636 -0.2324774 0.0490738 -0.0436387 1.2783949 0.0770087 0.1398320 0.1048672 1.0910209 28 Rb 1.5252608 0.0000000 -0.0094566 0.0000000 1.1713567 0.0000000 0.0932068 0.0000000 1.5295325 29 Nb 2.1886852 0.0000000 -0.0250555 0.0000000 2.4953189 0.0000000 0.1088296 0.0000000 2.2345888 30 Nb 2.1886852 0.0000000 0.0250555 0.0000000 2.4953189 0.0000000 -0.1088296 0.0000000 2.2345888 31 Nb 2.1886852 0.0000000 0.0250555 0.0000000 2.4953189 0.0000000 -0.1088296 0.0000000 2.2345888 32 Nb 2.1886852 0.0000000 -0.0250555 0.0000000 2.4953189 0.0000000 0.1088296 0.0000000 2.2345888 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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[ 113, 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) 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 2026-01-07 19:43:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:43:21]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.555840780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.991573830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.675416309999999 Atomic positions (fractional): 1 S 0.80101783506103 0.75000000000000 0.24896515605365 32.065 2 S 0.30101783506103 0.75000000000000 0.25103484394635 32.065 3 S 0.69898216493897 0.25000000000000 0.74896515605365 32.065 4 S 0.19898216493897 0.25000000000000 0.75103484394635 32.065 5 S 0.49964305845953 0.75000000000000 0.58059401364117 32.065 6 S 0.99964305845953 0.75000000000000 0.91940598635883 32.065 7 S 0.00035694154047 0.25000000000000 0.08059401364117 32.065 8 S 0.50035694154047 0.25000000000000 0.41940598635883 32.065 9 S 0.33611084657579 0.07838581820509 0.05016086923089 32.065 10 S 0.83611084657579 0.42161418179491 0.44983913076911 32.065 11 S 0.16388915342421 0.92161418179491 0.55016086923089 32.065 12 S 0.66388915342421 0.57838581820509 0.94983913076911 32.065 13 S 0.66388915342421 0.92161418179491 0.94983913076911 32.065 14 S 0.33611084657579 0.42161418179491 0.05016086923089 32.065 15 S 0.83611084657579 0.07838581820509 0.44983913076911 32.065 16 S 0.16388915342421 0.57838581820509 0.55016086923089 32.065 17 Rb 0.55305900563393 0.54331549444376 0.29073974970928 85.468 18 Rb 0.35910832104565 0.75000000000000 0.91950731589673 85.468 19 Rb 0.64089167895435 0.25000000000000 0.08049268410327 85.468 20 Rb 0.14089167895435 0.25000000000000 0.41950731589673 85.468 21 Rb 0.44694099436607 0.45668450555624 0.70926025029072 85.468 22 Rb 0.94694099436607 0.04331549444376 0.79073974970928 85.468 23 Rb 0.05305900563393 0.54331549444376 0.20926025029072 85.468 24 Rb 0.55305900563393 0.95668450555624 0.29073974970928 85.468 25 Rb 0.44694099436607 0.04331549444376 0.70926025029072 85.468 26 Rb 0.05305900563393 0.95668450555624 0.20926025029072 85.468 27 Rb 0.94694099436607 0.45668450555624 0.79073974970928 85.468 28 Rb 0.85910832104565 0.75000000000000 0.58049268410327 85.468 29 Nb 0.78033694863170 0.75000000000000 0.01419363442604 92.906 30 Nb 0.28033694863170 0.75000000000000 0.48580636557396 92.906 31 Nb 0.71966305136830 0.25000000000000 0.51419363442604 92.906 32 Nb 0.21966305136830 0.25000000000000 0.98580636557396 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.111681560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.991573830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.350832619999998 Atomic positions (fractional): 1 S 0.40050891753051 0.75000000000000 0.12448257802683 32.065 > 1 2 S 0.90050891753051 0.75000000000000 0.12448257802683 32.065 > 1 3 S 0.40050891753051 0.75000000000000 0.62448257802683 32.065 > 1 4 S 0.90050891753051 0.75000000000000 0.62448257802683 32.065 > 1 5 S 0.15050891753051 0.75000000000000 0.12551742197317 32.065 > 5 6 S 0.65050891753051 0.75000000000000 0.12551742197317 32.065 > 5 7 S 0.15050891753051 0.75000000000000 0.62551742197317 32.065 > 5 8 S 0.65050891753051 0.75000000000000 0.62551742197317 32.065 > 5 9 S 0.34949108246949 0.25000000000000 0.37448257802683 32.065 > 9 10 S 0.84949108246949 0.25000000000000 0.37448257802683 32.065 > 9 11 S 0.34949108246949 0.25000000000000 0.87448257802683 32.065 > 9 12 S 0.84949108246949 0.25000000000000 0.87448257802683 32.065 > 9 13 S 0.09949108246949 0.25000000000000 0.37551742197317 32.065 > 13 14 S 0.59949108246949 0.25000000000000 0.37551742197317 32.065 > 13 15 S 0.09949108246949 0.25000000000000 0.87551742197317 32.065 > 13 16 S 0.59949108246949 0.25000000000000 0.87551742197317 32.065 > 13 17 S 0.24982152922976 0.75000000000000 0.29029700682058 32.065 > 17 18 S 0.74982152922976 0.75000000000000 0.29029700682058 32.065 > 17 19 S 0.24982152922976 0.75000000000000 0.79029700682058 32.065 > 17 20 S 0.74982152922976 0.75000000000000 0.79029700682058 32.065 > 17 21 S 0.49982152922977 0.75000000000000 0.45970299317942 32.065 > 21 22 S 0.99982152922976 0.75000000000000 0.45970299317942 32.065 > 21 23 S 0.49982152922977 0.75000000000000 0.95970299317942 32.065 > 21 24 S 0.99982152922976 0.75000000000000 0.95970299317942 32.065 > 21 25 S 0.00017847077024 0.25000000000000 0.04029700682058 32.065 > 25 26 S 0.50017847077024 0.25000000000000 0.04029700682058 32.065 > 25 27 S 0.00017847077024 0.25000000000000 0.54029700682058 32.065 > 25 28 S 0.50017847077024 0.25000000000000 0.54029700682058 32.065 > 25 29 S 0.25017847077023 0.25000000000000 0.20970299317942 32.065 > 29 30 S 0.75017847077024 0.25000000000000 0.20970299317942 32.065 > 29 31 S 0.25017847077023 0.25000000000000 0.70970299317942 32.065 > 29 32 S 0.75017847077024 0.25000000000000 0.70970299317942 32.065 > 29 33 S 0.16805542328790 0.07838581820509 0.02508043461544 32.065 > 33 34 S 0.66805542328790 0.07838581820509 0.02508043461544 32.065 > 33 35 S 0.16805542328790 0.07838581820509 0.52508043461544 32.065 > 33 36 S 0.66805542328790 0.07838581820509 0.52508043461544 32.065 > 33 37 S 0.41805542328790 0.42161418179491 0.22491956538456 32.065 > 37 38 S 0.91805542328790 0.42161418179491 0.22491956538456 32.065 > 37 39 S 0.41805542328790 0.42161418179491 0.72491956538456 32.065 > 37 40 S 0.91805542328790 0.42161418179491 0.72491956538456 32.065 > 37 41 S 0.08194457671210 0.92161418179491 0.27508043461544 32.065 > 41 42 S 0.58194457671210 0.92161418179491 0.27508043461544 32.065 > 41 43 S 0.08194457671210 0.92161418179491 0.77508043461544 32.065 > 41 44 S 0.58194457671210 0.92161418179491 0.77508043461544 32.065 > 41 45 S 0.33194457671210 0.57838581820509 0.47491956538456 32.065 > 45 46 S 0.83194457671210 0.57838581820509 0.47491956538456 32.065 > 45 47 S 0.33194457671210 0.57838581820509 0.97491956538456 32.065 > 45 48 S 0.83194457671210 0.57838581820509 0.97491956538456 32.065 > 45 49 S 0.33194457671210 0.92161418179491 0.47491956538456 32.065 > 49 50 S 0.83194457671210 0.92161418179491 0.47491956538456 32.065 > 49 51 S 0.33194457671210 0.92161418179491 0.97491956538456 32.065 > 49 52 S 0.83194457671210 0.92161418179491 0.97491956538456 32.065 > 49 53 S 0.16805542328790 0.42161418179491 0.02508043461544 32.065 > 53 54 S 0.66805542328790 0.42161418179491 0.02508043461544 32.065 > 53 55 S 0.16805542328790 0.42161418179491 0.52508043461544 32.065 > 53 56 S 0.66805542328790 0.42161418179491 0.52508043461544 32.065 > 53 57 S 0.41805542328790 0.07838581820509 0.22491956538456 32.065 > 57 58 S 0.91805542328790 0.07838581820509 0.22491956538456 32.065 > 57 59 S 0.41805542328790 0.07838581820509 0.72491956538456 32.065 > 57 60 S 0.91805542328790 0.07838581820509 0.72491956538456 32.065 > 57 61 S 0.08194457671210 0.57838581820509 0.27508043461544 32.065 > 61 62 S 0.58194457671210 0.57838581820509 0.27508043461544 32.065 > 61 63 S 0.08194457671210 0.57838581820509 0.77508043461544 32.065 > 61 64 S 0.58194457671210 0.57838581820509 0.77508043461544 32.065 > 61 65 Rb 0.27652950281696 0.54331549444376 0.14536987485464 85.468 > 65 66 Rb 0.77652950281696 0.54331549444376 0.14536987485464 85.468 > 65 67 Rb 0.27652950281696 0.54331549444376 0.64536987485464 85.468 > 65 68 Rb 0.77652950281696 0.54331549444376 0.64536987485464 85.468 > 65 69 Rb 0.17955416052282 0.75000000000000 0.45975365794837 85.468 > 69 70 Rb 0.67955416052282 0.75000000000000 0.45975365794837 85.468 > 69 71 Rb 0.17955416052282 0.75000000000000 0.95975365794837 85.468 > 69 72 Rb 0.67955416052282 0.75000000000000 0.95975365794837 85.468 > 69 73 Rb 0.32044583947718 0.25000000000000 0.04024634205163 85.468 > 73 74 Rb 0.82044583947718 0.25000000000000 0.04024634205163 85.468 > 73 75 Rb 0.32044583947718 0.25000000000000 0.54024634205163 85.468 > 73 76 Rb 0.82044583947718 0.25000000000000 0.54024634205163 85.468 > 73 77 Rb 0.07044583947718 0.25000000000000 0.20975365794837 85.468 > 77 78 Rb 0.57044583947718 0.25000000000000 0.20975365794837 85.468 > 77 79 Rb 0.07044583947718 0.25000000000000 0.70975365794837 85.468 > 77 80 Rb 0.57044583947718 0.25000000000000 0.70975365794837 85.468 > 77 81 Rb 0.22347049718304 0.45668450555624 0.35463012514536 85.468 > 81 82 Rb 0.72347049718304 0.45668450555624 0.35463012514536 85.468 > 81 83 Rb 0.22347049718304 0.45668450555624 0.85463012514536 85.468 > 81 84 Rb 0.72347049718304 0.45668450555624 0.85463012514536 85.468 > 81 85 Rb 0.47347049718304 0.04331549444376 0.39536987485464 85.468 > 85 86 Rb 0.97347049718304 0.04331549444376 0.39536987485464 85.468 > 85 87 Rb 0.47347049718304 0.04331549444376 0.89536987485464 85.468 > 85 88 Rb 0.97347049718304 0.04331549444376 0.89536987485464 85.468 > 85 89 Rb 0.02652950281696 0.54331549444376 0.10463012514536 85.468 > 89 90 Rb 0.52652950281696 0.54331549444376 0.10463012514536 85.468 > 89 91 Rb 0.02652950281696 0.54331549444376 0.60463012514536 85.468 > 89 92 Rb 0.52652950281696 0.54331549444376 0.60463012514536 85.468 > 89 93 Rb 0.27652950281696 0.95668450555624 0.14536987485464 85.468 > 93 94 Rb 0.77652950281696 0.95668450555624 0.14536987485464 85.468 > 93 95 Rb 0.27652950281696 0.95668450555624 0.64536987485464 85.468 > 93 96 Rb 0.77652950281696 0.95668450555624 0.64536987485464 85.468 > 93 97 Rb 0.22347049718304 0.04331549444376 0.35463012514536 85.468 > 97 98 Rb 0.72347049718304 0.04331549444376 0.35463012514536 85.468 > 97 99 Rb 0.22347049718304 0.04331549444376 0.85463012514536 85.468 > 97 100 Rb 0.72347049718304 0.04331549444376 0.85463012514536 85.468 > 97 101 Rb 0.02652950281696 0.95668450555624 0.10463012514536 85.468 > 101 102 Rb 0.52652950281696 0.95668450555624 0.10463012514536 85.468 > 101 103 Rb 0.02652950281696 0.95668450555624 0.60463012514536 85.468 > 101 104 Rb 0.52652950281696 0.95668450555624 0.60463012514536 85.468 > 101 105 Rb 0.47347049718304 0.45668450555624 0.39536987485464 85.468 > 105 106 Rb 0.97347049718304 0.45668450555624 0.39536987485464 85.468 > 105 107 Rb 0.47347049718304 0.45668450555624 0.89536987485464 85.468 > 105 108 Rb 0.97347049718304 0.45668450555624 0.89536987485464 85.468 > 105 109 Rb 0.42955416052282 0.75000000000000 0.29024634205163 85.468 > 109 110 Rb 0.92955416052282 0.75000000000000 0.29024634205163 85.468 > 109 111 Rb 0.42955416052282 0.75000000000000 0.79024634205163 85.468 > 109 112 Rb 0.92955416052282 0.75000000000000 0.79024634205163 85.468 > 109 113 Nb 0.39016847431585 0.75000000000000 0.00709681721302 92.906 > 113 114 Nb 0.89016847431585 0.75000000000000 0.00709681721302 92.906 > 113 115 Nb 0.39016847431585 0.75000000000000 0.50709681721302 92.906 > 113 116 Nb 0.89016847431585 0.75000000000000 0.50709681721302 92.906 > 113 117 Nb 0.14016847431585 0.75000000000000 0.24290318278698 92.906 > 117 118 Nb 0.64016847431585 0.75000000000000 0.24290318278698 92.906 > 117 119 Nb 0.14016847431585 0.75000000000000 0.74290318278698 92.906 > 117 120 Nb 0.64016847431585 0.75000000000000 0.74290318278698 92.906 > 117 121 Nb 0.35983152568415 0.25000000000000 0.25709681721302 92.906 > 121 122 Nb 0.85983152568415 0.25000000000000 0.25709681721302 92.906 > 121 123 Nb 0.35983152568415 0.25000000000000 0.75709681721302 92.906 > 121 124 Nb 0.85983152568415 0.25000000000000 0.75709681721302 92.906 > 121 125 Nb 0.10983152568415 0.25000000000000 0.49290318278698 92.906 > 125 126 Nb 0.60983152568415 0.25000000000000 0.49290318278698 92.906 > 125 127 Nb 0.10983152568415 0.25000000000000 0.99290318278698 92.906 > 125 128 Nb 0.60983152568415 0.25000000000000 0.99290318278698 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8147374 0.0000000 0.0000000 0.0000000 3.9099018 0.0000000 0.0000000 0.0000000 3.7479723 -------------------------- Born effective charges -------------------------- 1 S -0.8616911 0.0000000 -0.1611260 0.0000000 -0.8081261 0.0000000 -0.1561566 0.0000000 -2.8782944 2 S -0.8616911 0.0000000 0.1611260 0.0000000 -0.8081261 0.0000000 0.1561566 0.0000000 -2.8782944 3 S -0.8616911 0.0000000 0.1611260 0.0000000 -0.8081261 0.0000000 0.1561566 0.0000000 -2.8782944 4 S -0.8616911 0.0000000 -0.1611260 0.0000000 -0.8081261 0.0000000 -0.1561566 0.0000000 -2.8782944 5 S -2.4908270 0.0000000 -0.7188054 0.0000000 -0.8126335 0.0000000 -0.5516610 0.0000000 -1.1608357 6 S -2.4908270 0.0000000 0.7188054 0.0000000 -0.8126335 0.0000000 0.5516610 0.0000000 -1.1608357 7 S -2.4908270 0.0000000 0.7188054 0.0000000 -0.8126335 0.0000000 0.5516610 0.0000000 -1.1608357 8 S -2.4908270 0.0000000 -0.7188054 0.0000000 -0.8126335 0.0000000 -0.5516610 0.0000000 -1.1608357 9 S -1.3199776 0.7084872 -0.2717691 0.9634272 -2.3013529 0.5301412 -0.2860757 0.6153962 -0.9535166 10 S -1.3199776 -0.7084872 0.2717691 -0.9634272 -2.3013529 0.5301412 0.2860757 0.6153962 -0.9535166 11 S -1.3199776 0.7084872 0.2717691 0.9634272 -2.3013529 -0.5301412 0.2860757 -0.6153962 -0.9535166 12 S -1.3199776 -0.7084872 -0.2717691 -0.9634272 -2.3013529 -0.5301412 -0.2860757 -0.6153962 -0.9535166 13 S -1.3199776 0.7084872 -0.2717691 0.9634272 -2.3013529 0.5301412 -0.2860757 0.6153962 -0.9535166 14 S -1.3199776 -0.7084872 -0.2717691 -0.9634272 -2.3013529 -0.5301412 -0.2860757 -0.6153962 -0.9535166 15 S -1.3199776 0.7084872 0.2717691 0.9634272 -2.3013529 -0.5301412 0.2860757 -0.6153962 -0.9535166 16 S -1.3199776 -0.7084872 0.2717691 -0.9634272 -2.3013529 0.5301412 0.2860757 0.6153962 -0.9535166 17 Rb 1.1392636 -0.2324774 -0.0490738 -0.0436387 1.2783949 -0.0770087 -0.1398320 -0.1048672 1.0910209 18 Rb 1.5252608 0.0000000 0.0094566 0.0000000 1.1713567 0.0000000 -0.0932068 0.0000000 1.5295325 19 Rb 1.5252608 0.0000000 0.0094566 0.0000000 1.1713567 0.0000000 -0.0932068 0.0000000 1.5295325 20 Rb 1.5252608 0.0000000 -0.0094566 0.0000000 1.1713567 0.0000000 0.0932068 0.0000000 1.5295325 21 Rb 1.1392636 -0.2324774 -0.0490738 -0.0436387 1.2783949 -0.0770087 -0.1398320 -0.1048672 1.0910209 22 Rb 1.1392636 0.2324774 0.0490738 0.0436387 1.2783949 -0.0770087 0.1398320 -0.1048672 1.0910209 23 Rb 1.1392636 -0.2324774 0.0490738 -0.0436387 1.2783949 0.0770087 0.1398320 0.1048672 1.0910209 24 Rb 1.1392636 0.2324774 -0.0490738 0.0436387 1.2783949 0.0770087 -0.1398320 0.1048672 1.0910209 25 Rb 1.1392636 0.2324774 -0.0490738 0.0436387 1.2783949 0.0770087 -0.1398320 0.1048672 1.0910209 26 Rb 1.1392636 0.2324774 0.0490738 0.0436387 1.2783949 -0.0770087 0.1398320 -0.1048672 1.0910209 27 Rb 1.1392636 -0.2324774 0.0490738 -0.0436387 1.2783949 0.0770087 0.1398320 0.1048672 1.0910209 28 Rb 1.5252608 0.0000000 -0.0094566 0.0000000 1.1713567 0.0000000 0.0932068 0.0000000 1.5295325 29 Nb 2.1886852 0.0000000 -0.0250555 0.0000000 2.4953189 0.0000000 0.1088296 0.0000000 2.2345888 30 Nb 2.1886852 0.0000000 0.0250555 0.0000000 2.4953189 0.0000000 -0.1088296 0.0000000 2.2345888 31 Nb 2.1886852 0.0000000 0.0250555 0.0000000 2.4953189 0.0000000 -0.1088296 0.0000000 2.2345888 32 Nb 2.1886852 0.0000000 -0.0250555 0.0000000 2.4953189 0.0000000 0.1088296 0.0000000 2.2345888 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 277, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 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 0.614 ( 0.000 0.000 0.000) 0.000 0.717 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.927 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 12.643 ( 0.000 0.000 0.000) 0.000 12.645 ( 0.000 0.000 0.000) 0.000 12.646 ( 0.000 0.000 0.000) 0.000 12.646 ( 0.000 0.000 0.000) 0.000 12.992 ( 0.000 0.000 0.000) 0.000 13.005 ( 0.000 0.000 0.000) 0.000 13.034 ( 0.000 0.000 0.000) 0.000 13.045 ( 0.000 0.000 0.000) 0.000 13.065 ( 0.000 0.000 0.000) 0.000 13.082 ( 0.000 0.000 0.000) 0.000 13.153 ( 0.000 0.000 0.000) 0.000 13.233 ( 0.000 0.000 0.000) 0.000 13.365 ( 0.000 0.000 0.000) 0.000 13.429 ( 0.000 0.000 0.000) 0.000 13.513 ( 0.000 0.000 0.000) 0.000 13.602 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 12.666 0.000 0.000) 12.666 0.329 ( 15.966 0.000 0.000) 15.966 0.597 ( -1.221 0.000 0.000) 1.221 0.667 ( 30.494 0.000 0.000) 30.494 0.763 ( 4.060 0.000 0.000) 4.060 1.035 ( -1.165 0.000 0.000) 1.165 1.119 ( 2.255 0.000 0.000) 2.255 1.294 ( 10.471 0.000 0.000) 10.471 1.309 ( -11.165 0.000 0.000) 11.165 1.318 ( -2.442 0.000 0.000) 2.442 1.371 ( 4.523 0.000 0.000) 4.523 1.452 ( 1.641 0.000 0.000) 1.641 1.499 ( -4.283 0.000 0.000) 4.283 1.533 ( -8.354 0.000 0.000) 8.354 1.534 ( 3.155 0.000 0.000) 3.155 1.588 ( -1.892 0.000 0.000) 1.892 1.646 ( 5.773 0.000 0.000) 5.773 1.738 ( 0.142 0.000 0.000) 0.142 1.738 ( 2.382 0.000 0.000) 2.382 1.759 ( 4.381 0.000 0.000) 4.381 1.765 ( -4.026 0.000 0.000) 4.026 1.855 ( 0.823 0.000 0.000) 0.823 1.859 ( -0.621 0.000 0.000) 0.621 1.886 ( 0.426 0.000 0.000) 0.426 1.943 ( 1.321 0.000 0.000) 1.321 1.949 ( 2.360 0.000 0.000) 2.360 1.954 ( -1.582 0.000 0.000) 1.582 1.990 ( -2.100 0.000 0.000) 2.100 2.091 ( -1.702 0.000 0.000) 1.702 2.109 ( 4.015 0.000 0.000) 4.015 2.121 ( -2.623 0.000 0.000) 2.623 2.124 ( 2.636 0.000 0.000) 2.636 2.134 ( -3.364 0.000 0.000) 3.364 2.210 ( 1.430 0.000 0.000) 1.430 2.232 ( 7.655 0.000 0.000) 7.655 2.285 ( -2.772 0.000 0.000) 2.772 2.371 ( -1.431 0.000 0.000) 1.431 2.429 ( -0.779 0.000 0.000) 0.779 2.510 ( -1.782 0.000 0.000) 1.782 2.512 ( -0.630 0.000 0.000) 0.630 2.590 ( -0.053 0.000 0.000) 0.053 2.638 ( -2.240 0.000 0.000) 2.240 2.674 ( 3.587 0.000 0.000) 3.587 2.728 ( -2.996 0.000 0.000) 2.996 2.733 ( -0.249 0.000 0.000) 0.249 2.772 ( -3.211 0.000 0.000) 3.211 2.828 ( -0.665 0.000 0.000) 0.665 2.845 ( -3.866 0.000 0.000) 3.866 2.865 ( -2.536 0.000 0.000) 2.536 2.878 ( 2.088 0.000 0.000) 2.088 2.893 ( -1.694 0.000 0.000) 1.694 2.915 ( -0.412 0.000 0.000) 0.412 3.025 ( 3.189 0.000 0.000) 3.189 3.138 ( 2.632 0.000 0.000) 2.632 3.237 ( 3.789 0.000 0.000) 3.789 3.254 ( -1.894 0.000 0.000) 1.894 3.270 ( 3.857 0.000 0.000) 3.857 3.323 ( -0.946 0.000 0.000) 0.946 3.503 ( -2.080 0.000 0.000) 2.080 3.617 ( -4.425 0.000 0.000) 4.425 4.636 ( 0.030 0.000 0.000) 0.030 4.677 ( 1.505 0.000 0.000) 1.505 4.696 ( -1.086 0.000 0.000) 1.086 4.800 ( 1.355 0.000 0.000) 1.355 4.827 ( -1.610 0.000 0.000) 1.610 4.844 ( 2.188 0.000 0.000) 2.188 4.927 ( -0.649 0.000 0.000) 0.649 4.995 ( 0.045 0.000 0.000) 0.045 5.040 ( -1.287 0.000 0.000) 1.287 5.063 ( 1.701 0.000 0.000) 1.701 5.126 ( -2.992 0.000 0.000) 2.992 5.192 ( -0.908 0.000 0.000) 0.908 5.227 ( 1.051 0.000 0.000) 1.051 5.240 ( 2.385 0.000 0.000) 2.385 5.329 ( -0.346 0.000 0.000) 0.346 5.336 ( -1.373 0.000 0.000) 1.373 5.364 ( -1.081 0.000 0.000) 1.081 5.386 ( -0.617 0.000 0.000) 0.617 5.393 ( -0.481 0.000 0.000) 0.481 5.408 ( -0.528 0.000 0.000) 0.528 12.639 ( -0.117 0.000 0.000) 0.117 12.646 ( 0.165 0.000 0.000) 0.165 12.654 ( 0.334 0.000 0.000) 0.334 12.658 ( 0.023 0.000 0.000) 0.023 12.992 ( 0.014 0.000 0.000) 0.014 13.035 ( -0.382 0.000 0.000) 0.382 13.051 ( 0.539 0.000 0.000) 0.539 13.057 ( -0.104 0.000 0.000) 0.104 13.082 ( -0.062 0.000 0.000) 0.062 13.145 ( -1.013 0.000 0.000) 1.013 13.200 ( -0.254 0.000 0.000) 0.254 13.205 ( -1.652 0.000 0.000) 1.652 13.443 ( 1.314 0.000 0.000) 1.314 13.562 ( 3.867 0.000 0.000) 3.867 13.583 ( -1.733 0.000 0.000) 1.733 13.766 ( -1.564 0.000 0.000) 1.564 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 6.698 0.000 0.000) 6.698 0.573 ( -1.476 0.000 0.000) 1.476 0.667 ( 16.242 0.000 0.000) 16.242 0.874 ( 6.249 0.000 0.000) 6.249 0.989 ( -3.756 0.000 0.000) 3.756 0.991 ( -13.120 0.000 0.000) 13.120 1.189 ( 4.066 0.000 0.000) 4.066 1.256 ( -2.690 0.000 0.000) 2.690 1.289 ( 22.671 0.000 0.000) 22.671 1.376 ( -5.073 0.000 0.000) 5.073 1.383 ( -5.104 0.000 0.000) 5.104 1.468 ( 4.565 0.000 0.000) 4.565 1.501 ( 2.158 0.000 0.000) 2.158 1.530 ( 7.295 0.000 0.000) 7.295 1.573 ( 2.689 0.000 0.000) 2.689 1.632 ( 5.251 0.000 0.000) 5.251 1.643 ( -5.020 0.000 0.000) 5.020 1.711 ( -4.897 0.000 0.000) 4.897 1.713 ( -2.136 0.000 0.000) 2.136 1.726 ( -11.372 0.000 0.000) 11.372 1.822 ( 7.714 0.000 0.000) 7.714 1.878 ( 1.543 0.000 0.000) 1.543 1.885 ( -0.060 0.000 0.000) 0.060 1.902 ( 3.074 0.000 0.000) 3.074 1.912 ( -1.281 0.000 0.000) 1.281 1.921 ( -3.015 0.000 0.000) 3.015 1.930 ( -2.379 0.000 0.000) 2.379 1.999 ( -6.276 0.000 0.000) 6.276 2.005 ( 3.049 0.000 0.000) 3.049 2.077 ( -3.314 0.000 0.000) 3.314 2.127 ( 4.231 0.000 0.000) 4.231 2.178 ( 1.809 0.000 0.000) 1.809 2.179 ( 0.775 0.000 0.000) 0.775 2.208 ( -2.555 0.000 0.000) 2.555 2.245 ( 2.541 0.000 0.000) 2.541 2.318 ( -3.486 0.000 0.000) 3.486 2.376 ( 5.298 0.000 0.000) 5.298 2.460 ( -3.094 0.000 0.000) 3.094 2.486 ( 5.595 0.000 0.000) 5.595 2.519 ( 1.528 0.000 0.000) 1.528 2.569 ( -1.910 0.000 0.000) 1.910 2.631 ( 1.439 0.000 0.000) 1.439 2.631 ( -6.474 0.000 0.000) 6.474 2.687 ( -3.720 0.000 0.000) 3.720 2.750 ( 2.944 0.000 0.000) 2.944 2.751 ( 1.849 0.000 0.000) 1.849 2.780 ( -1.604 0.000 0.000) 1.604 2.803 ( -2.990 0.000 0.000) 2.990 2.810 ( -0.405 0.000 0.000) 0.405 2.845 ( -2.697 0.000 0.000) 2.697 2.899 ( 0.363 0.000 0.000) 0.363 2.906 ( -0.436 0.000 0.000) 0.436 3.109 ( 4.449 0.000 0.000) 4.449 3.196 ( -3.595 0.000 0.000) 3.595 3.208 ( 3.663 0.000 0.000) 3.663 3.276 ( -2.416 0.000 0.000) 2.416 3.357 ( 6.106 0.000 0.000) 6.106 3.359 ( 4.285 0.000 0.000) 4.285 3.442 ( -3.543 0.000 0.000) 3.543 3.496 ( -6.641 0.000 0.000) 6.641 4.644 ( 0.769 0.000 0.000) 0.769 4.668 ( -1.416 0.000 0.000) 1.416 4.720 ( 2.564 0.000 0.000) 2.564 4.779 ( -2.832 0.000 0.000) 2.832 4.836 ( 1.957 0.000 0.000) 1.957 4.870 ( -0.775 0.000 0.000) 0.775 4.937 ( 2.441 0.000 0.000) 2.441 4.997 ( -2.710 0.000 0.000) 2.710 5.012 ( 1.658 0.000 0.000) 1.658 5.061 ( -2.910 0.000 0.000) 2.910 5.105 ( 2.306 0.000 0.000) 2.306 5.156 ( -2.338 0.000 0.000) 2.338 5.258 ( 1.831 0.000 0.000) 1.831 5.299 ( 2.869 0.000 0.000) 2.869 5.299 ( -2.030 0.000 0.000) 2.030 5.330 ( 0.540 0.000 0.000) 0.540 5.340 ( -1.185 0.000 0.000) 1.185 5.359 ( -1.889 0.000 0.000) 1.889 5.387 ( 0.018 0.000 0.000) 0.018 5.395 ( -0.606 0.000 0.000) 0.606 12.641 ( 0.225 0.000 0.000) 0.225 12.646 ( -0.164 0.000 0.000) 0.164 12.659 ( 0.090 0.000 0.000) 0.090 12.659 ( 0.058 0.000 0.000) 0.058 12.996 ( 0.446 0.000 0.000) 0.446 13.013 ( -1.194 0.000 0.000) 1.194 13.065 ( 0.706 0.000 0.000) 0.706 13.073 ( 1.324 0.000 0.000) 1.324 13.077 ( -0.425 0.000 0.000) 0.425 13.109 ( -1.977 0.000 0.000) 1.977 13.190 ( -0.010 0.000 0.000) 0.010 13.194 ( -0.299 0.000 0.000) 0.299 13.482 ( 2.344 0.000 0.000) 2.344 13.536 ( -2.582 0.000 0.000) 2.582 13.647 ( 3.929 0.000 0.000) 3.929 13.719 ( -2.864 0.000 0.000) 2.864 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 16.098 0.000) 16.098 0.306 ( 0.000 16.899 0.000) 16.899 0.499 ( 0.000 25.584 0.000) 25.584 0.693 ( 0.000 8.102 0.000) 8.102 0.849 ( 0.000 11.948 0.000) 11.948 1.072 ( 0.000 1.163 0.000) 1.163 1.171 ( 0.000 -11.436 0.000) 11.436 1.200 ( 0.000 3.128 0.000) 3.128 1.249 ( 0.000 -12.839 0.000) 12.839 1.381 ( 0.000 0.603 0.000) 0.603 1.413 ( 0.000 0.701 0.000) 0.701 1.424 ( 0.000 -4.789 0.000) 4.789 1.515 ( 0.000 1.813 0.000) 1.813 1.547 ( 0.000 0.609 0.000) 0.609 1.555 ( 0.000 -3.404 0.000) 3.404 1.648 ( 0.000 0.319 0.000) 0.319 1.673 ( 0.000 -0.416 0.000) 0.416 1.682 ( 0.000 -1.937 0.000) 1.937 1.687 ( 0.000 -2.100 0.000) 2.100 1.720 ( 0.000 4.410 0.000) 4.410 1.773 ( 0.000 -6.172 0.000) 6.172 1.841 ( 0.000 0.321 0.000) 0.321 1.876 ( 0.000 -1.683 0.000) 1.683 1.882 ( 0.000 1.000 0.000) 1.000 1.957 ( 0.000 3.807 0.000) 3.807 1.993 ( 0.000 2.915 0.000) 2.915 2.003 ( 0.000 4.902 0.000) 4.902 2.008 ( 0.000 4.382 0.000) 4.382 2.034 ( 0.000 -6.400 0.000) 6.400 2.107 ( 0.000 2.858 0.000) 2.858 2.114 ( 0.000 1.007 0.000) 1.007 2.124 ( 0.000 0.400 0.000) 0.400 2.144 ( 0.000 -2.789 0.000) 2.789 2.164 ( 0.000 0.809 0.000) 0.809 2.227 ( 0.000 -4.844 0.000) 4.844 2.357 ( 0.000 -0.233 0.000) 0.233 2.435 ( 0.000 -1.793 0.000) 1.793 2.440 ( 0.000 2.484 0.000) 2.484 2.455 ( 0.000 -6.332 0.000) 6.332 2.511 ( 0.000 -1.812 0.000) 1.812 2.556 ( 0.000 -4.028 0.000) 4.028 2.630 ( 0.000 2.097 0.000) 2.097 2.673 ( 0.000 -0.501 0.000) 0.501 2.700 ( 0.000 -1.450 0.000) 1.450 2.727 ( 0.000 -6.629 0.000) 6.629 2.741 ( 0.000 0.960 0.000) 0.960 2.799 ( 0.000 0.204 0.000) 0.204 2.834 ( 0.000 4.412 0.000) 4.412 2.842 ( 0.000 1.132 0.000) 1.132 2.863 ( 0.000 -2.719 0.000) 2.719 2.882 ( 0.000 -1.657 0.000) 1.657 2.963 ( 0.000 1.391 0.000) 1.391 3.095 ( 0.000 8.161 0.000) 8.161 3.136 ( 0.000 2.295 0.000) 2.295 3.165 ( 0.000 -0.338 0.000) 0.338 3.207 ( 0.000 1.102 0.000) 1.102 3.293 ( 0.000 5.383 0.000) 5.383 3.325 ( 0.000 -0.858 0.000) 0.858 3.493 ( 0.000 -3.490 0.000) 3.490 3.648 ( 0.000 -3.977 0.000) 3.977 4.640 ( 0.000 0.220 0.000) 0.220 4.650 ( 0.000 -0.649 0.000) 0.649 4.724 ( 0.000 1.671 0.000) 1.671 4.819 ( 0.000 3.208 0.000) 3.208 4.828 ( 0.000 -1.095 0.000) 1.095 4.837 ( 0.000 1.819 0.000) 1.819 4.935 ( 0.000 -0.211 0.000) 0.211 4.997 ( 0.000 -0.187 0.000) 0.187 5.020 ( 0.000 -3.077 0.000) 3.077 5.034 ( 0.000 -0.716 0.000) 0.716 5.173 ( 0.000 0.401 0.000) 0.401 5.187 ( 0.000 -0.613 0.000) 0.613 5.215 ( 0.000 0.249 0.000) 0.249 5.236 ( 0.000 2.099 0.000) 2.099 5.245 ( 0.000 -0.506 0.000) 0.506 5.363 ( 0.000 1.172 0.000) 1.172 5.378 ( 0.000 -1.356 0.000) 1.356 5.382 ( 0.000 0.187 0.000) 0.187 5.394 ( 0.000 -0.312 0.000) 0.312 5.437 ( 0.000 -0.735 0.000) 0.735 12.643 ( 0.000 -0.345 0.000) 0.345 12.643 ( 0.000 -0.241 0.000) 0.241 12.643 ( 0.000 0.013 0.000) 0.013 12.645 ( 0.000 -0.056 0.000) 0.056 13.008 ( 0.000 0.386 0.000) 0.386 13.011 ( 0.000 1.886 0.000) 1.886 13.035 ( 0.000 -0.127 0.000) 0.127 13.085 ( 0.000 2.364 0.000) 2.364 13.086 ( 0.000 0.172 0.000) 0.172 13.161 ( 0.000 0.932 0.000) 0.932 13.223 ( 0.000 -0.937 0.000) 0.937 13.324 ( 0.000 -4.035 0.000) 4.035 13.433 ( 0.000 0.413 0.000) 0.413 13.497 ( 0.000 -1.577 0.000) 1.577 13.632 ( 0.000 2.847 0.000) 2.847 13.790 ( 0.000 -1.664 0.000) 1.664 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 11.923 11.866 0.000) 16.822 0.480 ( 11.413 9.757 0.000) 15.016 0.630 ( 10.727 7.187 0.000) 12.912 0.692 ( -0.241 9.178 0.000) 9.181 0.975 ( 12.256 14.253 0.000) 18.798 1.031 ( -2.575 -0.053 0.000) 2.576 1.177 ( -3.772 -1.514 0.000) 4.064 1.206 ( 2.827 -9.982 0.000) 10.375 1.307 ( 7.539 0.325 0.000) 7.546 1.333 ( -11.428 2.061 0.000) 11.612 1.342 ( -0.334 -1.431 0.000) 1.470 1.406 ( -0.071 1.317 0.000) 1.319 1.425 ( -1.066 -4.976 0.000) 5.089 1.524 ( 2.291 0.025 0.000) 2.292 1.580 ( -1.174 -2.467 0.000) 2.733 1.655 ( 1.742 0.954 0.000) 1.986 1.659 ( -0.754 4.736 0.000) 4.796 1.721 ( 1.624 -1.405 0.000) 2.147 1.740 ( -0.578 0.803 0.000) 0.990 1.757 ( 0.071 -1.017 0.000) 1.020 1.772 ( 3.361 0.525 0.000) 3.401 1.825 ( -0.675 -3.915 0.000) 3.973 1.847 ( 0.609 -0.668 0.000) 0.904 1.859 ( -1.445 -1.259 0.000) 1.917 1.953 ( 1.562 1.366 0.000) 2.075 1.978 ( -0.292 4.086 0.000) 4.097 2.002 ( -0.565 3.786 0.000) 3.828 2.005 ( -2.238 -1.761 0.000) 2.848 2.069 ( -3.441 -2.508 0.000) 4.258 2.076 ( -0.078 0.674 0.000) 0.679 2.125 ( 3.052 -1.503 0.000) 3.402 2.137 ( -0.536 0.709 0.000) 0.889 2.149 ( -1.990 1.948 0.000) 2.785 2.176 ( 4.612 -2.254 0.000) 5.134 2.207 ( -2.519 -5.198 0.000) 5.776 2.289 ( 1.206 5.243 0.000) 5.380 2.412 ( -0.596 -0.687 0.000) 0.909 2.427 ( -0.924 -4.187 0.000) 4.287 2.456 ( -0.910 2.814 0.000) 2.958 2.537 ( 1.758 -2.157 0.000) 2.783 2.596 ( 2.399 -3.843 0.000) 4.530 2.634 ( 0.272 2.205 0.000) 2.222 2.651 ( -0.315 -0.184 0.000) 0.365 2.670 ( -2.574 -0.347 0.000) 2.597 2.779 ( -3.151 1.511 0.000) 3.494 2.780 ( 3.444 -1.990 0.000) 3.978 2.810 ( -0.284 -3.089 0.000) 3.102 2.817 ( -0.261 0.129 0.000) 0.291 2.840 ( -0.044 0.794 0.000) 0.795 2.863 ( -0.535 -1.329 0.000) 1.432 2.871 ( 0.062 -0.935 0.000) 0.937 2.968 ( -1.394 3.703 0.000) 3.957 3.084 ( -0.400 4.510 0.000) 4.528 3.116 ( 0.443 -1.124 0.000) 1.208 3.248 ( 2.259 0.786 0.000) 2.392 3.270 ( 4.487 -0.536 0.000) 4.518 3.312 ( -0.446 -0.575 0.000) 0.728 3.315 ( 1.388 3.971 0.000) 4.207 3.480 ( -1.200 -2.405 0.000) 2.688 3.544 ( -7.193 -5.327 0.000) 8.951 4.638 ( -0.078 0.154 0.000) 0.173 4.662 ( 1.193 -1.065 0.000) 1.600 4.703 ( -1.473 1.280 0.000) 1.952 4.814 ( -1.516 -1.255 0.000) 1.968 4.833 ( 1.223 3.031 0.000) 3.268 4.857 ( 1.627 1.252 0.000) 2.053 4.931 ( -0.437 0.010 0.000) 0.437 4.995 ( 0.333 0.174 0.000) 0.376 5.009 ( -1.103 -2.801 0.000) 3.010 5.049 ( 1.417 -1.127 0.000) 1.811 5.137 ( -2.629 0.812 0.000) 2.752 5.184 ( -1.104 -0.861 0.000) 1.400 5.237 ( 2.355 -0.083 0.000) 2.357 5.247 ( 1.115 2.119 0.000) 2.394 5.287 ( 1.567 -1.965 0.000) 2.514 5.360 ( -0.629 1.365 0.000) 1.503 5.364 ( -1.011 -0.127 0.000) 1.019 5.382 ( -0.199 -0.656 0.000) 0.685 5.387 ( -0.755 -0.432 0.000) 0.870 5.421 ( -1.139 0.262 0.000) 1.169 12.638 ( -0.062 -0.129 0.000) 0.143 12.647 ( 0.274 0.150 0.000) 0.312 12.649 ( 0.286 -0.470 0.000) 0.551 12.656 ( 0.338 -0.108 0.000) 0.355 13.011 ( 0.084 1.980 0.000) 1.982 13.023 ( 1.124 -0.759 0.000) 1.356 13.044 ( 0.772 -0.087 0.000) 0.777 13.071 ( -1.121 2.029 0.000) 2.319 13.087 ( 0.036 0.358 0.000) 0.359 13.147 ( -1.324 0.317 0.000) 1.361 13.192 ( -2.059 -1.247 0.000) 2.407 13.242 ( -3.948 0.470 0.000) 3.976 13.454 ( 1.879 1.097 0.000) 2.176 13.546 ( 3.828 -1.635 0.000) 4.162 13.611 ( -1.832 2.736 0.000) 3.292 13.755 ( -2.179 -1.290 0.000) 2.532 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 4.203 11.789 0.000) 12.516 0.683 ( -0.581 10.108 0.000) 10.125 0.739 ( 14.237 7.208 0.000) 15.958 0.827 ( 8.064 -3.658 0.000) 8.855 0.971 ( -3.711 -1.447 0.000) 3.983 1.046 ( -12.168 5.266 0.000) 13.259 1.124 ( 0.914 -3.406 0.000) 3.527 1.208 ( -5.123 -3.696 0.000) 6.317 1.315 ( 0.360 -6.787 0.000) 6.797 1.332 ( 0.609 -2.170 0.000) 2.254 1.413 ( 17.842 9.114 0.000) 20.035 1.477 ( 4.260 -2.572 0.000) 4.976 1.498 ( 6.525 -0.764 0.000) 6.570 1.540 ( -1.726 -1.233 0.000) 2.121 1.600 ( 1.979 1.337 0.000) 2.388 1.616 ( -5.327 -1.656 0.000) 5.578 1.657 ( 1.793 5.184 0.000) 5.485 1.661 ( -3.048 0.122 0.000) 3.051 1.734 ( -2.203 1.010 0.000) 2.424 1.760 ( -8.776 2.365 0.000) 9.089 1.840 ( 6.500 0.692 0.000) 6.536 1.863 ( 3.446 -2.999 0.000) 4.569 1.863 ( 2.690 -2.272 0.000) 3.521 1.898 ( 3.247 -0.134 0.000) 3.250 1.919 ( -3.293 0.515 0.000) 3.333 1.949 ( -2.287 -0.136 0.000) 2.291 1.954 ( -3.474 1.653 0.000) 3.847 2.005 ( 3.001 0.440 0.000) 3.033 2.007 ( -4.510 0.716 0.000) 4.566 2.086 ( -3.554 1.393 0.000) 3.817 2.086 ( 0.692 -3.521 0.000) 3.588 2.098 ( -2.183 -2.991 0.000) 3.704 2.171 ( 1.292 -1.085 0.000) 1.687 2.181 ( 0.440 -0.224 0.000) 0.493 2.269 ( 4.440 -6.887 0.000) 8.194 2.338 ( 2.332 4.800 0.000) 5.336 2.355 ( -3.645 -7.766 0.000) 8.579 2.391 ( -3.069 5.411 0.000) 6.220 2.511 ( 6.103 2.733 0.000) 6.687 2.596 ( 2.567 0.736 0.000) 2.671 2.618 ( -2.102 -1.014 0.000) 2.333 2.620 ( 0.354 -1.911 0.000) 1.944 2.634 ( 0.403 4.026 0.000) 4.046 2.684 ( -5.209 4.707 0.000) 7.021 2.699 ( 3.329 -1.722 0.000) 3.749 2.767 ( -3.039 -1.797 0.000) 3.531 2.794 ( -0.442 1.812 0.000) 1.865 2.821 ( -3.212 2.187 0.000) 3.886 2.830 ( 1.226 1.911 0.000) 2.271 2.858 ( -0.805 0.757 0.000) 1.105 2.894 ( 3.010 -1.058 0.000) 3.190 2.930 ( -1.474 2.202 0.000) 2.650 3.114 ( 4.120 0.254 0.000) 4.128 3.156 ( 2.613 -3.157 0.000) 4.098 3.232 ( -2.616 -4.241 0.000) 4.983 3.256 ( -5.603 3.282 0.000) 6.493 3.348 ( 2.446 0.000 0.000) 2.446 3.357 ( 2.187 -1.672 0.000) 2.753 3.430 ( -2.374 -4.838 0.000) 5.389 3.444 ( -2.134 -0.446 0.000) 2.180 4.643 ( 0.707 0.052 0.000) 0.709 4.669 ( -1.646 0.443 0.000) 1.705 4.702 ( 2.567 -1.506 0.000) 2.977 4.763 ( -3.027 -1.462 0.000) 3.361 4.863 ( 1.442 2.312 0.000) 2.725 4.883 ( -0.024 1.080 0.000) 1.080 4.934 ( 1.451 -0.269 0.000) 1.475 4.976 ( -1.976 -1.825 0.000) 2.689 5.020 ( 2.076 0.824 0.000) 2.234 5.076 ( -3.003 1.157 0.000) 3.218 5.089 ( 2.342 -1.465 0.000) 2.762 5.142 ( -2.557 -1.268 0.000) 2.855 5.281 ( 1.963 2.254 0.000) 2.988 5.297 ( 2.909 -0.171 0.000) 2.914 5.309 ( 0.460 0.087 0.000) 0.468 5.334 ( -1.245 1.224 0.000) 1.746 5.339 ( -1.307 -0.056 0.000) 1.308 5.356 ( -1.991 -0.305 0.000) 2.014 5.384 ( 0.387 -0.410 0.000) 0.564 5.399 ( -0.944 0.180 0.000) 0.961 12.641 ( 0.290 -0.018 0.000) 0.291 12.647 ( -0.264 0.179 0.000) 0.319 12.654 ( 0.212 -0.393 0.000) 0.447 12.658 ( -0.076 -0.091 0.000) 0.119 13.017 ( 0.514 2.176 0.000) 2.235 13.034 ( -1.036 2.116 0.000) 2.356 13.052 ( 1.212 -0.539 0.000) 1.326 13.076 ( 1.439 -0.340 0.000) 1.478 13.079 ( -1.027 0.133 0.000) 1.036 13.110 ( -1.860 0.009 0.000) 1.860 13.170 ( 0.064 -1.882 0.000) 1.883 13.188 ( -1.602 -0.891 0.000) 1.834 13.504 ( 2.725 2.105 0.000) 3.443 13.562 ( -2.661 2.541 0.000) 3.679 13.630 ( 3.904 -1.731 0.000) 4.271 13.702 ( -2.942 -1.700 0.000) 3.398 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 17.866 0.000) 17.866 0.613 ( 0.000 16.719 0.000) 16.719 0.808 ( 0.000 -1.391 0.000) 1.391 0.877 ( 0.000 11.017 0.000) 11.017 0.907 ( 0.000 -15.251 0.000) 15.251 1.050 ( 0.000 -6.578 0.000) 6.578 1.058 ( 0.000 8.316 0.000) 8.316 1.064 ( 0.000 0.716 0.000) 0.716 1.262 ( 0.000 3.297 0.000) 3.297 1.320 ( 0.000 -3.569 0.000) 3.569 1.441 ( 0.000 2.857 0.000) 2.857 1.448 ( 0.000 4.311 0.000) 4.311 1.492 ( 0.000 -2.889 0.000) 2.889 1.516 ( 0.000 -2.790 0.000) 2.790 1.528 ( 0.000 -3.349 0.000) 3.349 1.593 ( 0.000 -10.489 0.000) 10.489 1.626 ( 0.000 0.626 0.000) 0.626 1.660 ( 0.000 -2.613 0.000) 2.613 1.686 ( 0.000 2.377 0.000) 2.377 1.695 ( 0.000 3.649 0.000) 3.649 1.736 ( 0.000 -2.007 0.000) 2.007 1.794 ( 0.000 -6.572 0.000) 6.572 1.869 ( 0.000 2.327 0.000) 2.327 1.917 ( 0.000 -3.205 0.000) 3.205 1.930 ( 0.000 4.249 0.000) 4.249 2.017 ( 0.000 -3.001 0.000) 3.001 2.085 ( 0.000 2.909 0.000) 2.909 2.086 ( 0.000 3.811 0.000) 3.811 2.108 ( 0.000 4.642 0.000) 4.642 2.129 ( 0.000 7.089 0.000) 7.089 2.129 ( 0.000 -0.501 0.000) 0.501 2.138 ( 0.000 0.956 0.000) 0.956 2.140 ( 0.000 1.097 0.000) 1.097 2.153 ( 0.000 -2.305 0.000) 2.305 2.179 ( 0.000 -0.531 0.000) 0.531 2.310 ( 0.000 -9.274 0.000) 9.274 2.355 ( 0.000 0.751 0.000) 0.751 2.408 ( 0.000 -0.620 0.000) 0.620 2.418 ( 0.000 -5.908 0.000) 5.908 2.424 ( 0.000 -2.254 0.000) 2.254 2.559 ( 0.000 2.964 0.000) 2.964 2.626 ( 0.000 -4.417 0.000) 4.417 2.651 ( 0.000 0.620 0.000) 0.620 2.662 ( 0.000 -0.622 0.000) 0.622 2.746 ( 0.000 4.123 0.000) 4.123 2.765 ( 0.000 1.801 0.000) 1.801 2.792 ( 0.000 -1.497 0.000) 1.497 2.821 ( 0.000 -2.882 0.000) 2.882 2.864 ( 0.000 1.485 0.000) 1.485 2.872 ( 0.000 1.663 0.000) 1.663 2.884 ( 0.000 0.818 0.000) 0.818 2.925 ( 0.000 -4.058 0.000) 4.058 3.172 ( 0.000 1.326 0.000) 1.326 3.179 ( 0.000 0.648 0.000) 0.648 3.232 ( 0.000 5.051 0.000) 5.051 3.236 ( 0.000 1.855 0.000) 1.855 3.313 ( 0.000 1.072 0.000) 1.072 3.403 ( 0.000 -6.071 0.000) 6.071 3.414 ( 0.000 7.557 0.000) 7.557 3.548 ( 0.000 -6.779 0.000) 6.779 4.643 ( 0.000 0.093 0.000) 0.093 4.644 ( 0.000 -0.070 0.000) 0.070 4.762 ( 0.000 2.248 0.000) 2.248 4.800 ( 0.000 -1.885 0.000) 1.885 4.879 ( 0.000 2.493 0.000) 2.493 4.885 ( 0.000 3.830 0.000) 3.830 4.919 ( 0.000 -1.650 0.000) 1.650 4.955 ( 0.000 -3.847 0.000) 3.847 5.000 ( 0.000 0.613 0.000) 0.613 5.017 ( 0.000 -1.050 0.000) 1.050 5.176 ( 0.000 0.004 0.000) 0.004 5.178 ( 0.000 -0.305 0.000) 0.305 5.222 ( 0.000 0.541 0.000) 0.541 5.234 ( 0.000 -0.695 0.000) 0.695 5.285 ( 0.000 3.066 0.000) 3.066 5.340 ( 0.000 -2.727 0.000) 2.727 5.386 ( 0.000 0.251 0.000) 0.251 5.390 ( 0.000 1.623 0.000) 1.623 5.390 ( 0.000 -0.222 0.000) 0.222 5.418 ( 0.000 -1.358 0.000) 1.358 12.637 ( 0.000 -0.143 0.000) 0.143 12.638 ( 0.000 -0.196 0.000) 0.196 12.643 ( 0.000 0.032 0.000) 0.032 12.644 ( 0.000 -0.058 0.000) 0.058 13.018 ( 0.000 0.602 0.000) 0.602 13.028 ( 0.000 -0.527 0.000) 0.527 13.051 ( 0.000 2.197 0.000) 2.197 13.080 ( 0.000 -0.915 0.000) 0.915 13.148 ( 0.000 4.402 0.000) 4.402 13.182 ( 0.000 1.223 0.000) 1.223 13.203 ( 0.000 -1.135 0.000) 1.135 13.237 ( 0.000 -5.112 0.000) 5.112 13.444 ( 0.000 0.791 0.000) 0.791 13.466 ( 0.000 -1.636 0.000) 1.636 13.690 ( 0.000 3.335 0.000) 3.335 13.748 ( 0.000 -2.840 0.000) 2.840 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 5.685 9.119 0.000) 10.746 0.702 ( 7.751 14.331 0.000) 16.292 0.763 ( -1.678 -2.239 0.000) 2.798 0.868 ( -0.056 6.448 0.000) 6.448 0.987 ( 5.386 -8.363 0.000) 9.948 1.031 ( -1.318 -4.207 0.000) 4.409 1.141 ( 3.674 4.986 0.000) 6.194 1.189 ( 10.166 5.431 0.000) 11.525 1.287 ( 1.662 -1.174 0.000) 2.035 1.318 ( -3.174 -4.422 0.000) 5.443 1.373 ( -8.500 2.161 0.000) 8.771 1.394 ( -2.123 2.829 0.000) 3.537 1.462 ( 2.931 3.351 0.000) 4.452 1.504 ( -0.531 -1.838 0.000) 1.913 1.514 ( 2.393 -1.823 0.000) 3.008 1.614 ( 1.176 -6.884 0.000) 6.984 1.686 ( 5.257 -1.129 0.000) 5.377 1.710 ( 3.621 -3.105 0.000) 4.770 1.728 ( 3.072 2.839 0.000) 4.183 1.736 ( 2.200 0.650 0.000) 2.294 1.769 ( 1.747 -1.231 0.000) 2.137 1.778 ( -0.780 -3.400 0.000) 3.488 1.854 ( -1.451 2.781 0.000) 3.136 1.884 ( -3.696 4.447 0.000) 5.782 1.917 ( -0.898 -4.143 0.000) 4.239 1.988 ( -4.012 -5.896 0.000) 7.131 2.023 ( -1.582 5.004 0.000) 5.248 2.062 ( -1.049 4.022 0.000) 4.156 2.076 ( -3.345 3.742 0.000) 5.019 2.098 ( -1.668 -1.841 0.000) 2.485 2.115 ( -0.006 1.768 0.000) 1.768 2.130 ( -2.632 -2.188 0.000) 3.423 2.146 ( -0.528 -1.389 0.000) 1.486 2.151 ( 0.319 -1.776 0.000) 1.804 2.197 ( 1.021 3.707 0.000) 3.845 2.293 ( -1.853 -6.692 0.000) 6.944 2.368 ( 1.841 3.662 0.000) 4.099 2.442 ( 2.141 -5.078 0.000) 5.511 2.447 ( 4.338 1.745 0.000) 4.676 2.481 ( 3.882 -1.308 0.000) 4.097 2.571 ( 0.457 2.530 0.000) 2.571 2.641 ( 0.138 -2.221 0.000) 2.225 2.657 ( 0.419 0.540 0.000) 0.683 2.681 ( 4.166 -4.091 0.000) 5.839 2.728 ( -1.821 3.845 0.000) 4.254 2.771 ( -1.082 -0.940 0.000) 1.433 2.816 ( 0.408 -0.396 0.000) 0.568 2.830 ( 2.209 -2.123 0.000) 3.064 2.862 ( -1.523 1.597 0.000) 2.207 2.863 ( -0.795 1.141 0.000) 1.391 2.874 ( 1.225 4.141 0.000) 4.318 2.964 ( 1.459 -4.041 0.000) 4.296 3.146 ( -1.807 3.912 0.000) 4.309 3.162 ( -3.096 3.990 0.000) 5.051 3.222 ( 2.858 -4.047 0.000) 4.955 3.228 ( -2.930 -2.954 0.000) 4.161 3.343 ( 2.313 3.718 0.000) 4.379 3.391 ( -1.566 4.172 0.000) 4.456 3.419 ( 0.735 -4.127 0.000) 4.192 3.463 ( -7.000 -3.863 0.000) 7.995 4.641 ( -0.027 0.248 0.000) 0.249 4.648 ( 0.546 -0.510 0.000) 0.747 4.740 ( -1.926 2.467 0.000) 3.130 4.783 ( -1.761 -2.089 0.000) 2.732 4.886 ( 0.743 1.845 0.000) 1.989 4.893 ( 0.625 3.335 0.000) 3.393 4.918 ( 0.037 -1.409 0.000) 1.409 4.952 ( -0.299 -3.238 0.000) 3.252 5.006 ( 0.793 1.027 0.000) 1.297 5.028 ( 1.020 -1.225 0.000) 1.594 5.150 ( -2.082 0.708 0.000) 2.199 5.166 ( -1.562 -0.988 0.000) 1.848 5.242 ( 2.051 0.624 0.000) 2.144 5.259 ( 1.863 -1.251 0.000) 2.245 5.295 ( 1.007 2.886 0.000) 3.056 5.344 ( 0.376 -2.186 0.000) 2.218 5.375 ( -0.879 0.173 0.000) 0.896 5.381 ( -0.940 -0.322 0.000) 0.993 5.388 ( -0.405 1.538 0.000) 1.590 5.412 ( -0.581 -1.065 0.000) 1.213 12.637 ( 0.063 0.054 0.000) 0.082 12.641 ( 0.189 -0.395 0.000) 0.438 12.651 ( 0.452 0.195 0.000) 0.492 12.654 ( 0.508 -0.152 0.000) 0.531 13.023 ( 0.637 0.478 0.000) 0.796 13.035 ( 0.678 -0.708 0.000) 0.981 13.054 ( 0.317 2.371 0.000) 2.392 13.085 ( 0.372 -0.845 0.000) 0.924 13.129 ( -1.610 4.029 0.000) 4.339 13.155 ( -2.196 0.505 0.000) 2.253 13.169 ( -2.602 -1.077 0.000) 2.816 13.204 ( -2.535 -3.765 0.000) 4.538 13.479 ( 2.906 1.535 0.000) 3.287 13.511 ( 3.600 -1.981 0.000) 4.109 13.667 ( -2.049 3.146 0.000) 3.755 13.719 ( -2.290 -2.532 0.000) 3.414 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 6.470 1.168 0.000) 6.575 0.786 ( 4.508 -0.819 0.000) 4.582 0.847 ( -2.499 5.808 0.000) 6.323 0.873 ( 3.737 4.046 0.000) 5.508 0.983 ( 2.206 5.350 0.000) 5.787 1.147 ( 7.658 -9.126 0.000) 11.913 1.152 ( -4.427 7.220 0.000) 8.470 1.179 ( -6.286 8.756 0.000) 10.779 1.201 ( -4.640 2.756 0.000) 5.396 1.277 ( -3.315 -4.518 0.000) 5.604 1.336 ( 2.528 -9.311 0.000) 9.648 1.384 ( -1.391 -10.460 0.000) 10.552 1.567 ( 5.630 4.835 0.000) 7.421 1.608 ( 10.864 8.273 0.000) 13.656 1.620 ( 5.558 -0.113 0.000) 5.559 1.634 ( 0.016 3.628 0.000) 3.628 1.705 ( -2.265 1.082 0.000) 2.510 1.738 ( -0.514 -2.526 0.000) 2.578 1.757 ( -1.180 4.455 0.000) 4.608 1.791 ( -3.312 0.898 0.000) 3.432 1.795 ( 1.276 -1.828 0.000) 2.229 1.809 ( 0.637 -1.588 0.000) 1.711 1.837 ( 2.780 -2.197 0.000) 3.543 1.864 ( -6.548 -5.045 0.000) 8.266 1.887 ( 2.459 -1.676 0.000) 2.976 1.889 ( 5.224 -2.053 0.000) 5.613 1.991 ( -4.532 1.886 0.000) 4.909 2.018 ( -4.970 -0.845 0.000) 5.041 2.043 ( 2.561 3.150 0.000) 4.059 2.080 ( -0.929 2.135 0.000) 2.328 2.082 ( -0.007 0.446 0.000) 0.446 2.116 ( -2.545 0.254 0.000) 2.558 2.138 ( 2.146 -1.609 0.000) 2.682 2.167 ( 1.725 -3.928 0.000) 4.290 2.185 ( -2.097 0.561 0.000) 2.170 2.231 ( -3.701 -4.959 0.000) 6.188 2.416 ( 2.718 4.003 0.000) 4.839 2.483 ( -3.155 4.460 0.000) 5.463 2.500 ( 3.176 -5.455 0.000) 6.313 2.555 ( 0.233 -2.904 0.000) 2.913 2.590 ( 4.209 3.816 0.000) 5.682 2.659 ( 3.104 -2.492 0.000) 3.980 2.681 ( -3.076 3.346 0.000) 4.545 2.718 ( 5.359 4.730 0.000) 7.148 2.728 ( -2.788 -1.719 0.000) 3.275 2.807 ( -1.249 5.185 0.000) 5.333 2.811 ( 4.437 -2.827 0.000) 5.261 2.851 ( 2.878 -0.493 0.000) 2.920 2.854 ( -1.277 -0.229 0.000) 1.297 2.856 ( 0.798 -0.112 0.000) 0.806 2.872 ( -1.466 3.525 0.000) 3.818 2.952 ( -2.680 -1.623 0.000) 3.133 3.116 ( 0.302 0.488 0.000) 0.574 3.121 ( -0.173 1.038 0.000) 1.052 3.160 ( -3.074 -3.152 0.000) 4.402 3.202 ( -6.463 -7.681 0.000) 10.038 3.356 ( 0.373 2.796 0.000) 2.820 3.371 ( 0.101 2.364 0.000) 2.366 3.394 ( 0.869 -1.206 0.000) 1.486 3.418 ( -0.855 -2.297 0.000) 2.451 4.651 ( 1.164 0.917 0.000) 1.482 4.674 ( 2.043 -1.474 0.000) 2.519 4.691 ( -2.448 1.897 0.000) 3.097 4.730 ( -3.004 -2.143 0.000) 3.690 4.904 ( 0.601 1.203 0.000) 1.345 4.905 ( 0.398 2.169 0.000) 2.205 4.924 ( 0.665 -0.899 0.000) 1.118 4.941 ( -0.755 -1.906 0.000) 2.051 5.039 ( 2.321 1.154 0.000) 2.592 5.062 ( 2.271 -1.374 0.000) 2.655 5.096 ( -2.891 1.069 0.000) 3.082 5.117 ( -2.779 -1.326 0.000) 3.079 5.295 ( 2.704 0.122 0.000) 2.707 5.302 ( 2.082 -0.520 0.000) 2.146 5.325 ( 1.514 2.141 0.000) 2.622 5.340 ( -1.394 0.039 0.000) 1.394 5.351 ( -1.678 -0.037 0.000) 1.679 5.367 ( -1.553 1.827 0.000) 2.398 5.368 ( 0.825 -1.346 0.000) 1.579 5.393 ( -1.210 -0.922 0.000) 1.521 12.642 ( 0.426 0.177 0.000) 0.461 12.647 ( 0.420 -0.379 0.000) 0.565 12.652 ( -0.377 0.270 0.000) 0.464 12.656 ( -0.280 -0.161 0.000) 0.323 13.047 ( 1.609 0.337 0.000) 1.643 13.059 ( 1.525 -0.762 0.000) 1.705 13.065 ( 0.701 2.607 0.000) 2.700 13.082 ( -1.234 0.216 0.000) 1.253 13.094 ( -1.387 3.357 0.000) 3.632 13.106 ( -2.203 -0.143 0.000) 2.207 13.131 ( -0.159 -2.312 0.000) 2.318 13.154 ( -1.963 -2.811 0.000) 3.428 13.547 ( 3.380 2.447 0.000) 4.172 13.591 ( 3.785 -2.374 0.000) 4.468 13.614 ( -2.900 2.884 0.000) 4.090 13.663 ( -3.041 -2.503 0.000) 3.939 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 0.000 11.628) 11.628 0.315 ( 0.000 0.000 15.028) 15.028 0.572 ( 0.000 0.000 25.851) 25.851 0.665 ( 0.000 0.000 5.508) 5.508 0.669 ( 0.000 0.000 -4.101) 4.101 1.068 ( 0.000 0.000 -6.988) 6.988 1.078 ( 0.000 0.000 2.480) 2.480 1.116 ( 0.000 0.000 1.715) 1.715 1.354 ( 0.000 0.000 -2.460) 2.460 1.384 ( 0.000 0.000 4.090) 4.090 1.400 ( 0.000 0.000 -4.917) 4.917 1.454 ( 0.000 0.000 3.007) 3.007 1.532 ( 0.000 0.000 -1.009) 1.009 1.579 ( 0.000 0.000 -0.689) 0.689 1.585 ( 0.000 0.000 0.141) 0.141 1.607 ( 0.000 0.000 4.903) 4.903 1.623 ( 0.000 0.000 -0.484) 0.484 1.657 ( 0.000 0.000 0.618) 0.618 1.730 ( 0.000 0.000 1.994) 1.994 1.733 ( 0.000 0.000 -0.315) 0.315 1.798 ( 0.000 0.000 -2.224) 2.224 1.840 ( 0.000 0.000 -3.945) 3.945 1.853 ( 0.000 0.000 -2.701) 2.701 1.876 ( 0.000 0.000 4.040) 4.040 1.879 ( 0.000 0.000 -0.850) 0.850 1.958 ( 0.000 0.000 1.172) 1.172 1.974 ( 0.000 0.000 1.418) 1.418 1.985 ( 0.000 0.000 -5.472) 5.472 2.017 ( 0.000 0.000 -2.634) 2.634 2.023 ( 0.000 0.000 -4.299) 4.299 2.088 ( 0.000 0.000 -1.742) 1.742 2.137 ( 0.000 0.000 3.088) 3.088 2.211 ( 0.000 0.000 6.088) 6.088 2.216 ( 0.000 0.000 4.269) 4.269 2.294 ( 0.000 0.000 4.973) 4.973 2.301 ( 0.000 0.000 1.984) 1.984 2.394 ( 0.000 0.000 1.068) 1.068 2.463 ( 0.000 0.000 1.225) 1.225 2.517 ( 0.000 0.000 -1.566) 1.566 2.623 ( 0.000 0.000 2.073) 2.073 2.628 ( 0.000 0.000 0.126) 0.126 2.635 ( 0.000 0.000 2.244) 2.244 2.692 ( 0.000 0.000 -3.103) 3.103 2.751 ( 0.000 0.000 0.200) 0.200 2.770 ( 0.000 0.000 -2.010) 2.010 2.785 ( 0.000 0.000 -3.813) 3.813 2.791 ( 0.000 0.000 -0.522) 0.522 2.807 ( 0.000 0.000 2.191) 2.191 2.876 ( 0.000 0.000 -1.925) 1.925 2.903 ( 0.000 0.000 -0.243) 0.243 2.907 ( 0.000 0.000 0.182) 0.182 3.013 ( 0.000 0.000 2.117) 2.117 3.109 ( 0.000 0.000 0.128) 0.128 3.187 ( 0.000 0.000 -0.961) 0.961 3.200 ( 0.000 0.000 -2.088) 2.088 3.218 ( 0.000 0.000 -1.698) 1.698 3.226 ( 0.000 0.000 2.462) 2.462 3.305 ( 0.000 0.000 2.698) 2.698 3.437 ( 0.000 0.000 -5.308) 5.308 3.504 ( 0.000 0.000 -1.936) 1.936 4.648 ( 0.000 0.000 0.859) 0.859 4.661 ( 0.000 0.000 0.175) 0.175 4.701 ( 0.000 0.000 -0.633) 0.633 4.790 ( 0.000 0.000 0.508) 0.508 4.817 ( 0.000 0.000 -0.136) 0.136 4.818 ( 0.000 0.000 -2.157) 2.157 4.946 ( 0.000 0.000 1.003) 1.003 4.999 ( 0.000 0.000 0.149) 0.149 5.040 ( 0.000 0.000 -1.111) 1.111 5.044 ( 0.000 0.000 0.375) 0.375 5.156 ( 0.000 0.000 -2.665) 2.665 5.171 ( 0.000 0.000 -2.068) 2.068 5.221 ( 0.000 0.000 0.619) 0.619 5.228 ( 0.000 0.000 1.168) 1.168 5.240 ( 0.000 0.000 -0.646) 0.646 5.364 ( 0.000 0.000 -2.358) 2.358 5.366 ( 0.000 0.000 1.260) 1.260 5.381 ( 0.000 0.000 -0.003) 0.003 5.386 ( 0.000 0.000 -0.438) 0.438 5.428 ( 0.000 0.000 0.338) 0.338 12.636 ( 0.000 0.000 -0.366) 0.366 12.643 ( 0.000 0.000 -0.143) 0.143 12.648 ( 0.000 0.000 0.062) 0.062 12.661 ( 0.000 0.000 0.167) 0.167 12.975 ( 0.000 0.000 -1.948) 1.948 13.012 ( 0.000 0.000 -2.702) 2.702 13.049 ( 0.000 0.000 0.326) 0.326 13.064 ( 0.000 0.000 1.690) 1.690 13.079 ( 0.000 0.000 -0.326) 0.326 13.171 ( 0.000 0.000 0.740) 0.740 13.215 ( 0.000 0.000 3.381) 3.381 13.357 ( 0.000 0.000 -0.768) 0.768 13.445 ( 0.000 0.000 1.501) 1.501 13.535 ( 0.000 0.000 2.194) 2.194 13.584 ( 0.000 0.000 -1.640) 1.640 13.720 ( 0.000 0.000 -1.625) 1.625 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 5.716 0.000 4.716) 7.410 0.464 ( 11.280 0.000 11.388) 16.029 0.576 ( -3.488 0.000 -2.373) 4.219 0.790 ( 6.640 0.000 3.980) 7.741 0.860 ( 22.083 0.000 14.957) 26.672 1.062 ( -1.297 0.000 2.117) 2.483 1.132 ( 1.535 0.000 1.108) 1.893 1.182 ( 8.303 0.000 -5.352) 9.879 1.345 ( -2.245 0.000 2.321) 3.230 1.360 ( -8.349 0.000 -0.807) 8.388 1.423 ( 4.004 0.000 -8.676) 9.555 1.447 ( 2.140 0.000 5.667) 6.057 1.501 ( 3.452 0.000 2.611) 4.328 1.505 ( -3.942 0.000 -0.943) 4.053 1.550 ( -6.619 0.000 2.959) 7.250 1.557 ( -2.316 0.000 -0.527) 2.375 1.656 ( 3.130 0.000 0.500) 3.169 1.718 ( 3.970 0.000 -0.026) 3.970 1.774 ( -0.422 0.000 0.353) 0.550 1.778 ( -0.508 0.000 1.801) 1.871 1.789 ( 2.465 0.000 0.636) 2.546 1.816 ( -0.397 0.000 -3.532) 3.554 1.872 ( 2.165 0.000 -2.367) 3.208 1.886 ( -0.974 0.000 0.485) 1.088 1.889 ( 1.246 0.000 4.660) 4.824 1.940 ( 3.363 0.000 -0.369) 3.383 1.988 ( -1.412 0.000 -2.883) 3.210 1.997 ( 0.875 0.000 -2.954) 3.081 2.009 ( -1.099 0.000 -1.785) 2.096 2.061 ( 3.238 0.000 -2.209) 3.920 2.133 ( 3.004 0.000 -0.653) 3.074 2.138 ( -0.329 0.000 1.826) 1.856 2.209 ( -1.199 0.000 4.574) 4.729 2.260 ( 1.318 0.000 3.197) 3.458 2.279 ( 2.014 0.000 3.887) 4.378 2.280 ( -2.271 0.000 2.724) 3.547 2.387 ( -1.076 0.000 1.201) 1.612 2.423 ( -3.267 0.000 0.861) 3.378 2.499 ( -1.566 0.000 -1.078) 1.901 2.590 ( -0.997 0.000 -0.409) 1.078 2.600 ( -3.849 0.000 2.010) 4.342 2.607 ( -4.240 0.000 -1.524) 4.506 2.675 ( 3.625 0.000 0.136) 3.628 2.707 ( -1.403 0.000 -1.169) 1.826 2.738 ( -3.441 0.000 -0.357) 3.460 2.780 ( -0.379 0.000 -3.233) 3.255 2.798 ( -0.767 0.000 2.023) 2.164 2.856 ( -3.313 0.000 0.551) 3.359 2.857 ( 0.736 0.000 -1.411) 1.591 2.874 ( 0.671 0.000 -0.300) 0.735 2.898 ( -0.990 0.000 -0.050) 0.992 2.940 ( -7.405 0.000 2.250) 7.740 3.049 ( 3.124 0.000 2.290) 3.874 3.144 ( 2.945 0.000 0.592) 3.004 3.231 ( 3.714 0.000 -0.500) 3.748 3.247 ( 3.836 0.000 -2.137) 4.391 3.283 ( -2.078 0.000 2.563) 3.300 3.313 ( -0.352 0.000 -0.407) 0.538 3.481 ( -2.142 0.000 -1.994) 2.927 3.526 ( 0.854 0.000 -6.972) 7.024 4.644 ( -0.125 0.000 0.551) 0.565 4.681 ( 1.495 0.000 0.432) 1.556 4.688 ( -1.009 0.000 -0.607) 1.177 4.805 ( 1.356 0.000 0.509) 1.449 4.810 ( -1.087 0.000 -1.737) 2.049 4.841 ( 2.084 0.000 -0.296) 2.105 4.936 ( -0.818 0.000 0.891) 1.209 4.986 ( -0.658 0.000 -0.122) 0.669 5.027 ( -1.315 0.000 -1.146) 1.745 5.047 ( 1.292 0.000 -0.564) 1.410 5.104 ( -2.939 0.000 -2.095) 3.609 5.168 ( -0.956 0.000 -2.250) 2.444 5.239 ( 1.088 0.000 1.189) 1.612 5.247 ( 2.226 0.000 0.608) 2.307 5.297 ( 2.046 0.000 -1.610) 2.603 5.351 ( -1.371 0.000 1.190) 1.816 5.365 ( 0.126 0.000 -1.927) 1.931 5.366 ( -0.955 0.000 0.056) 0.956 5.387 ( -0.471 0.000 -0.248) 0.532 5.417 ( -1.000 0.000 0.129) 1.008 12.634 ( -0.027 0.000 -0.308) 0.309 12.645 ( 0.005 0.000 -0.293) 0.293 12.651 ( 0.368 0.000 0.029) 0.369 12.662 ( 0.025 0.000 0.190) 0.192 12.973 ( -0.279 0.000 -1.262) 1.292 13.005 ( -0.666 0.000 -2.755) 2.834 13.054 ( 0.524 0.000 0.312) 0.610 13.063 ( -0.065 0.000 0.523) 0.527 13.080 ( 0.053 0.000 -0.214) 0.221 13.139 ( -2.818 0.000 -1.229) 3.074 13.204 ( -0.063 0.000 3.837) 3.837 13.287 ( -3.058 0.000 2.701) 4.080 13.455 ( 0.940 0.000 1.129) 1.469 13.567 ( -1.489 0.000 -1.394) 2.040 13.583 ( 3.817 0.000 2.046) 4.331 13.752 ( 0.404 0.000 -1.465) 1.520 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 4.010 0.000 -2.658) 4.811 0.522 ( -2.015 0.000 -4.221) 4.678 0.739 ( 14.312 0.000 6.727) 15.814 0.930 ( 6.065 0.000 4.866) 7.776 1.023 ( -2.808 0.000 2.478) 3.745 1.033 ( -12.458 0.000 3.874) 13.047 1.190 ( 4.411 0.000 0.607) 4.452 1.295 ( -3.294 0.000 3.223) 4.609 1.359 ( 13.064 0.000 0.181) 13.066 1.379 ( -3.958 0.000 0.840) 4.046 1.414 ( 12.629 0.000 -1.375) 12.704 1.414 ( -4.788 0.000 1.900) 5.151 1.483 ( -1.972 0.000 -3.255) 3.806 1.549 ( 4.927 0.000 2.744) 5.640 1.561 ( 6.561 0.000 -5.115) 8.319 1.600 ( 2.901 0.000 4.383) 5.256 1.675 ( -0.357 0.000 1.320) 1.368 1.695 ( -5.559 0.000 -2.573) 6.125 1.731 ( -5.371 0.000 1.938) 5.710 1.741 ( -3.316 0.000 1.414) 3.605 1.851 ( 1.716 0.000 -2.002) 2.637 1.855 ( 3.340 0.000 0.084) 3.341 1.882 ( -0.350 0.000 -0.517) 0.624 1.909 ( 0.008 0.000 -1.073) 1.073 1.928 ( -0.762 0.000 0.067) 0.765 1.935 ( 2.995 0.000 5.619) 6.368 1.958 ( -2.390 0.000 2.676) 3.588 2.004 ( -6.100 0.000 3.131) 6.857 2.025 ( 1.996 0.000 2.398) 3.120 2.082 ( 6.043 0.000 -3.068) 6.777 2.101 ( -3.548 0.000 2.581) 4.387 2.170 ( -1.130 0.000 -1.037) 1.533 2.223 ( 3.137 0.000 0.900) 3.263 2.257 ( -0.428 0.000 4.044) 4.067 2.260 ( 1.950 0.000 0.948) 2.168 2.323 ( -2.368 0.000 0.099) 2.371 2.387 ( 3.024 0.000 1.106) 3.220 2.405 ( 2.377 0.000 -3.132) 3.932 2.452 ( -2.861 0.000 -0.693) 2.944 2.496 ( -5.089 0.000 -3.887) 6.404 2.552 ( -1.050 0.000 -1.163) 1.567 2.575 ( -2.124 0.000 -4.081) 4.600 2.663 ( 0.071 0.000 0.384) 0.391 2.708 ( -1.895 0.000 -1.734) 2.568 2.739 ( 2.015 0.000 -0.486) 2.073 2.766 ( -0.100 0.000 3.842) 3.844 2.781 ( -1.448 0.000 -1.146) 1.847 2.808 ( 1.446 0.000 1.413) 2.022 2.809 ( -3.097 0.000 1.499) 3.441 2.864 ( -2.380 0.000 0.742) 2.493 2.883 ( 0.347 0.000 -1.616) 1.653 2.893 ( -0.210 0.000 -0.619) 0.653 3.132 ( 4.416 0.000 2.159) 4.916 3.216 ( 3.557 0.000 0.630) 3.612 3.220 ( -3.780 0.000 2.263) 4.405 3.282 ( -2.471 0.000 0.258) 2.484 3.336 ( 4.286 0.000 -2.191) 4.814 3.340 ( 6.156 0.000 -1.402) 6.313 3.420 ( -3.609 0.000 -2.121) 4.187 3.466 ( -5.287 0.000 -2.973) 6.066 4.647 ( 0.491 0.000 0.264) 0.557 4.664 ( -1.094 0.000 -0.292) 1.132 4.721 ( 2.268 0.000 0.157) 2.273 4.772 ( -2.367 0.000 -0.689) 2.465 4.842 ( 1.977 0.000 0.560) 2.055 4.874 ( -0.265 0.000 0.209) 0.338 4.933 ( 1.612 0.000 -0.206) 1.625 4.985 ( -2.568 0.000 -1.042) 2.772 4.994 ( 1.449 0.000 -1.226) 1.898 5.041 ( -2.813 0.000 -1.785) 3.331 5.087 ( 2.257 0.000 -1.266) 2.588 5.135 ( -2.096 0.000 -1.844) 2.791 5.271 ( 1.866 0.000 1.219) 2.229 5.300 ( 2.491 0.000 0.165) 2.496 5.313 ( -2.043 0.000 1.224) 2.382 5.327 ( 1.235 0.000 -0.251) 1.261 5.342 ( -1.317 0.000 0.125) 1.323 5.363 ( -1.687 0.000 0.169) 1.696 5.372 ( 0.663 0.000 -1.179) 1.353 5.392 ( -1.179 0.000 -0.431) 1.255 12.638 ( 0.321 0.000 -0.236) 0.399 12.643 ( -0.180 0.000 -0.244) 0.303 12.658 ( 0.276 0.000 0.022) 0.277 12.662 ( -0.060 0.000 0.132) 0.145 12.970 ( 0.203 0.000 -1.427) 1.442 12.985 ( -1.087 0.000 -1.906) 2.194 13.064 ( 0.324 0.000 -1.413) 1.449 13.068 ( 0.645 0.000 0.234) 0.686 13.078 ( -0.298 0.000 0.035) 0.300 13.085 ( -1.816 0.000 -2.442) 3.043 13.218 ( 1.117 0.000 3.459) 3.635 13.244 ( -1.437 0.000 3.213) 3.520 13.484 ( 1.828 0.000 0.232) 1.843 13.528 ( -2.152 0.000 -0.719) 2.269 13.666 ( 3.667 0.000 1.552) 3.982 13.729 ( -2.243 0.000 0.510) 2.301 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 0.000 8.740 8.709) 12.338 0.343 ( 0.000 6.792 7.945) 10.453 0.681 ( 0.000 6.312 0.972) 6.386 0.813 ( 0.000 11.685 -2.351) 11.919 0.819 ( 0.000 14.543 17.406) 22.681 1.079 ( 0.000 2.749 -4.728) 5.469 1.095 ( 0.000 0.246 1.529) 1.549 1.214 ( 0.000 -11.880 1.093) 11.930 1.253 ( 0.000 4.148 -3.197) 5.237 1.343 ( 0.000 -0.248 -4.535) 4.542 1.346 ( 0.000 -4.096 1.663) 4.421 1.388 ( 0.000 -3.405 -0.191) 3.411 1.523 ( 0.000 -1.940 0.007) 1.941 1.556 ( 0.000 -2.046 -3.568) 4.113 1.561 ( 0.000 -2.592 0.729) 2.693 1.632 ( 0.000 -3.658 -0.292) 3.669 1.646 ( 0.000 -2.430 -2.096) 3.209 1.668 ( 0.000 4.742 3.695) 6.011 1.735 ( 0.000 2.864 -0.607) 2.927 1.751 ( 0.000 1.521 3.881) 4.169 1.789 ( 0.000 -2.052 0.171) 2.059 1.860 ( 0.000 -0.376 -0.216) 0.433 1.879 ( 0.000 0.616 1.891) 1.989 1.890 ( 0.000 1.431 2.008) 2.466 1.898 ( 0.000 5.484 -2.375) 5.977 1.968 ( 0.000 3.867 -1.274) 4.071 1.986 ( 0.000 2.237 -3.726) 4.345 2.021 ( 0.000 0.821 -1.642) 1.836 2.029 ( 0.000 1.604 -2.987) 3.391 2.048 ( 0.000 -2.439 0.911) 2.604 2.117 ( 0.000 0.171 2.194) 2.200 2.122 ( 0.000 6.412 -1.508) 6.586 2.192 ( 0.000 -2.269 3.970) 4.572 2.218 ( 0.000 -0.003 4.580) 4.580 2.241 ( 0.000 -4.441 3.021) 5.371 2.286 ( 0.000 -1.255 0.508) 1.354 2.443 ( 0.000 3.116 0.406) 3.142 2.447 ( 0.000 -2.043 1.053) 2.298 2.491 ( 0.000 -2.606 -0.992) 2.788 2.555 ( 0.000 -5.958 3.252) 6.788 2.597 ( 0.000 -3.417 2.545) 4.260 2.635 ( 0.000 0.066 -2.531) 2.532 2.701 ( 0.000 0.927 -3.169) 3.302 2.707 ( 0.000 -5.795 -1.130) 5.904 2.734 ( 0.000 -0.440 3.066) 3.098 2.774 ( 0.000 -0.150 -3.775) 3.778 2.808 ( 0.000 0.619 0.257) 0.671 2.833 ( 0.000 3.430 -0.083) 3.431 2.833 ( 0.000 -6.803 1.486) 6.964 2.874 ( 0.000 -2.297 0.810) 2.435 2.921 ( 0.000 -7.616 5.151) 9.195 2.956 ( 0.000 1.788 -0.750) 1.939 3.116 ( 0.000 4.302 1.229) 4.474 3.145 ( 0.000 4.107 1.142) 4.263 3.160 ( 0.000 -0.810 -0.708) 1.076 3.215 ( 0.000 1.613 1.068) 1.934 3.284 ( 0.000 4.882 -0.778) 4.944 3.329 ( 0.000 -0.718 0.432) 0.838 3.477 ( 0.000 -2.980 -1.447) 3.313 3.542 ( 0.000 2.054 -7.478) 7.755 4.648 ( 0.000 -0.013 0.594) 0.594 4.652 ( 0.000 -0.681 0.148) 0.697 4.698 ( 0.000 0.712 -1.368) 1.542 4.804 ( 0.000 -1.088 -2.271) 2.518 4.823 ( 0.000 2.724 0.243) 2.735 4.837 ( 0.000 1.957 -0.025) 1.957 4.945 ( 0.000 -0.285 0.943) 0.985 4.996 ( 0.000 -0.132 0.193) 0.233 5.020 ( 0.000 -2.602 -0.561) 2.662 5.034 ( 0.000 -0.941 0.445) 1.041 5.144 ( 0.000 -0.225 -2.516) 2.526 5.164 ( 0.000 -0.711 -2.131) 2.246 5.221 ( 0.000 0.047 0.459) 0.462 5.232 ( 0.000 -0.033 -0.636) 0.637 5.250 ( 0.000 1.531 0.996) 1.826 5.354 ( 0.000 -0.985 -2.140) 2.356 5.357 ( 0.000 -0.440 -0.343) 0.558 5.373 ( 0.000 -0.721 -0.828) 1.098 5.401 ( 0.000 1.569 1.416) 2.113 5.452 ( 0.000 0.848 0.509) 0.989 12.633 ( 0.000 -0.205 -0.362) 0.417 12.642 ( 0.000 -0.332 -0.251) 0.416 12.644 ( 0.000 -0.097 0.142) 0.172 12.656 ( 0.000 -0.411 0.396) 0.571 12.980 ( 0.000 0.506 -1.780) 1.850 13.002 ( 0.000 -0.013 -0.381) 0.381 13.050 ( 0.000 0.833 -1.585) 1.790 13.086 ( 0.000 1.456 2.345) 2.760 13.089 ( 0.000 0.858 -0.154) 0.872 13.169 ( 0.000 -0.291 0.227) 0.369 13.244 ( 0.000 1.232 1.929) 2.289 13.327 ( 0.000 -2.846 0.149) 2.850 13.446 ( 0.000 0.376 1.316) 1.369 13.516 ( 0.000 -1.696 1.710) 2.408 13.614 ( 0.000 2.666 -1.462) 3.041 13.732 ( 0.000 0.131 -3.166) 3.169 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 9.157 8.917 2.818) 13.088 0.535 ( 10.586 3.600 1.204) 11.246 0.714 ( 1.119 9.457 3.849) 10.271 0.730 ( 2.633 4.647 3.754) 6.528 1.025 ( 7.032 6.452 4.564) 10.578 1.054 ( 0.267 0.424 0.326) 0.598 1.157 ( 5.957 3.746 3.071) 7.678 1.237 ( 2.955 -5.911 -0.847) 6.663 1.280 ( 2.937 1.926 0.732) 3.588 1.345 ( -2.816 -2.086 -0.037) 3.505 1.376 ( 0.675 -1.750 -3.302) 3.798 1.389 ( -1.049 -1.280 1.241) 2.069 1.427 ( -0.860 -4.742 1.029) 4.928 1.509 ( -1.691 -0.432 0.738) 1.895 1.579 ( 0.350 -0.752 -1.242) 1.494 1.614 ( -1.002 0.867 -0.853) 1.576 1.682 ( 0.093 2.919 0.556) 2.973 1.714 ( 2.415 0.771 0.395) 2.566 1.731 ( 1.595 -2.434 -0.406) 2.938 1.774 ( -2.156 0.249 0.607) 2.253 1.797 ( -0.762 -2.738 -0.940) 2.993 1.805 ( 1.867 0.150 1.109) 2.177 1.876 ( 0.428 0.425 -2.069) 2.156 1.880 ( -1.078 0.397 1.832) 2.162 1.915 ( 0.988 2.306 3.254) 4.108 1.952 ( 0.937 1.542 -3.434) 3.879 1.995 ( 0.175 2.605 0.411) 2.643 2.012 ( -0.759 0.611 0.945) 1.358 2.040 ( 1.312 1.428 -4.509) 4.908 2.107 ( 1.283 -1.311 3.038) 3.549 2.118 ( 0.086 -1.335 1.313) 1.875 2.148 ( 0.548 4.896 -0.682) 4.973 2.162 ( -0.725 -1.323 1.810) 2.356 2.226 ( -0.103 -3.145 4.114) 5.179 2.244 ( 1.215 -2.921 3.415) 4.656 2.309 ( 1.268 0.631 1.217) 1.867 2.399 ( -1.474 1.253 -0.665) 2.045 2.451 ( -2.237 -2.112 1.519) 3.431 2.468 ( -1.160 2.023 1.017) 2.544 2.557 ( -0.749 -4.895 1.005) 5.053 2.599 ( -1.583 -0.140 -2.626) 3.069 2.625 ( 2.127 -2.859 0.434) 3.590 2.628 ( -1.883 1.723 0.643) 2.632 2.702 ( -1.503 -0.632 0.521) 1.712 2.749 ( 0.237 -1.773 -2.261) 2.883 2.759 ( -0.265 -0.983 -1.900) 2.156 2.803 ( -1.401 1.972 -0.732) 2.527 2.823 ( 0.787 -1.211 -0.276) 1.471 2.850 ( -3.097 -2.985 2.658) 5.056 2.865 ( 0.372 -0.411 -0.087) 0.561 2.886 ( 0.178 -0.860 0.932) 1.280 2.958 ( -1.420 3.216 -0.911) 3.632 3.094 ( -0.372 3.549 0.790) 3.655 3.124 ( 0.754 -1.275 0.620) 1.606 3.250 ( 2.592 1.671 0.364) 3.105 3.268 ( 3.944 -0.261 -0.429) 3.976 3.299 ( 0.308 1.694 -1.242) 2.123 3.325 ( -0.191 1.455 1.217) 1.907 3.461 ( -1.624 -2.077 -2.017) 3.320 3.493 ( -3.805 -2.856 -4.392) 6.475 4.643 ( -0.226 -0.040 0.393) 0.455 4.665 ( 1.079 -1.217 0.219) 1.642 4.689 ( -0.884 0.584 -1.006) 1.461 4.793 ( -1.134 -1.526 -2.018) 2.773 4.836 ( 1.219 2.681 0.275) 2.958 4.856 ( 1.544 1.461 -0.063) 2.127 4.936 ( -0.688 -0.310 0.510) 0.911 4.988 ( -0.358 0.308 0.057) 0.476 5.002 ( -1.241 -2.261 -0.709) 2.675 5.041 ( 1.029 -0.636 -0.318) 1.251 5.113 ( -2.290 0.799 -2.139) 3.234 5.158 ( -0.992 -0.917 -2.254) 2.628 5.241 ( 1.912 -0.351 0.271) 1.962 5.248 ( 1.057 0.367 -0.062) 1.121 5.287 ( 2.331 0.083 0.417) 2.370 5.342 ( -1.174 -0.498 -0.540) 1.385 5.355 ( -0.228 -0.904 -1.786) 2.014 5.371 ( -0.125 -0.274 -0.648) 0.714 5.397 ( -0.561 1.599 1.385) 2.189 5.441 ( -1.032 1.150 0.703) 1.697 12.634 ( 0.111 -0.009 -0.281) 0.303 12.645 ( 0.150 -0.109 -0.281) 0.336 12.648 ( 0.275 -0.190 -0.063) 0.340 12.658 ( 0.123 -0.328 0.147) 0.381 12.982 ( -0.012 0.724 -1.612) 1.767 13.003 ( 0.085 -0.033 -1.594) 1.597 13.043 ( -0.571 0.420 -1.050) 1.266 13.082 ( -0.122 0.808 1.251) 1.494 13.093 ( 0.099 1.324 0.312) 1.364 13.139 ( -2.413 -0.220 -0.947) 2.601 13.219 ( -1.456 0.486 2.527) 2.957 13.267 ( -3.412 -1.731 1.596) 4.146 13.469 ( 1.778 1.333 1.350) 2.599 13.563 ( 3.278 -1.350 1.083) 3.707 13.600 ( -0.848 2.465 -0.397) 2.637 13.739 ( -0.260 -1.372 -1.452) 2.014 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 4.268 9.229 -3.867) 10.878 0.616 ( -0.687 8.884 -5.005) 10.220 0.828 ( 10.505 8.146 5.563) 14.410 0.892 ( 8.729 -3.168 5.340) 10.712 0.997 ( -3.002 -2.078 2.489) 4.418 1.074 ( -7.587 2.956 2.396) 8.488 1.129 ( -1.177 -2.080 0.553) 2.453 1.241 ( -7.044 -3.902 2.928) 8.568 1.329 ( 1.443 -6.170 0.851) 6.393 1.367 ( -0.412 -2.589 1.674) 3.110 1.435 ( 6.253 -3.991 -3.460) 8.185 1.455 ( 3.671 3.579 -5.377) 7.430 1.498 ( 13.585 4.280 5.448) 15.250 1.544 ( 2.517 -0.345 2.032) 3.253 1.559 ( -1.928 1.907 -1.471) 3.085 1.597 ( -0.474 1.920 -2.789) 3.419 1.656 ( -4.299 -2.223 1.227) 4.992 1.698 ( 1.408 2.771 1.000) 3.265 1.739 ( -3.347 0.871 0.352) 3.477 1.746 ( -1.018 0.221 0.310) 1.087 1.831 ( 1.850 -2.239 -1.036) 3.084 1.868 ( 1.692 -2.425 -1.573) 3.350 1.885 ( 1.601 -1.557 1.532) 2.708 1.892 ( 1.265 2.111 -0.696) 2.558 1.921 ( -1.823 1.069 0.356) 2.143 1.967 ( 0.248 -0.988 0.850) 1.327 1.975 ( -0.874 0.819 2.632) 2.892 1.995 ( 0.515 -0.894 5.152) 5.254 2.053 ( -3.448 1.438 -0.109) 3.737 2.077 ( -1.158 -0.029 1.479) 1.878 2.101 ( 0.664 0.643 2.340) 2.516 2.146 ( -1.997 -1.405 2.844) 3.749 2.175 ( 2.103 -0.312 -0.221) 2.138 2.220 ( -1.031 -1.546 2.732) 3.304 2.288 ( 3.463 -4.449 2.112) 6.021 2.338 ( 1.060 0.646 0.429) 1.313 2.363 ( -1.044 -0.301 -0.429) 1.169 2.403 ( -3.507 3.200 0.985) 4.848 2.480 ( 3.553 3.470 -1.619) 5.224 2.537 ( -0.976 1.216 -3.288) 3.639 2.572 ( -0.486 0.898 -2.745) 2.929 2.623 ( -2.406 4.585 -3.336) 6.160 2.658 ( 0.275 -1.293 -0.568) 1.439 2.663 ( -0.251 -1.329 0.265) 1.378 2.718 ( 0.923 -2.261 1.207) 2.725 2.765 ( -2.612 -1.643 -0.081) 3.087 2.787 ( 0.050 1.539 0.020) 1.540 2.822 ( 0.940 0.645 0.107) 1.144 2.825 ( -1.682 3.446 -0.198) 3.840 2.869 ( 0.385 0.295 0.438) 0.654 2.885 ( 0.816 -0.685 -0.271) 1.099 2.921 ( -1.701 2.201 -0.966) 2.945 3.128 ( 4.083 -0.543 1.238) 4.301 3.167 ( 2.695 -3.372 0.799) 4.390 3.239 ( -2.620 -4.308 0.637) 5.082 3.260 ( -5.374 1.494 0.018) 5.578 3.334 ( 2.472 0.689 -1.186) 2.827 3.344 ( 2.106 -0.250 -0.880) 2.297 3.416 ( -1.390 -2.218 -1.544) 3.039 3.433 ( -2.181 -0.784 -1.154) 2.589 4.644 ( 0.419 -0.147 0.088) 0.453 4.662 ( -1.182 0.087 -0.555) 1.309 4.702 ( 2.192 -1.621 0.048) 2.727 4.753 ( -2.447 -1.737 -0.931) 3.141 4.867 ( 1.477 2.056 0.326) 2.553 4.885 ( 0.314 0.999 0.092) 1.051 4.930 ( 0.812 -0.326 -0.282) 0.919 4.965 ( -1.893 -1.615 -0.904) 2.647 5.006 ( 1.745 1.103 -0.948) 2.272 5.055 ( -2.431 1.050 -1.714) 3.154 5.078 ( 1.713 -0.836 -0.822) 2.076 5.123 ( -2.170 -1.130 -1.657) 2.955 5.275 ( 1.620 0.108 -0.331) 1.657 5.291 ( 2.381 -0.802 -0.429) 2.549 5.310 ( -1.666 -0.123 -0.380) 1.713 5.331 ( 1.263 0.278 0.762) 1.501 5.335 ( -0.966 -0.422 -0.946) 1.416 5.369 ( -1.291 1.557 1.221) 2.362 5.385 ( 0.745 0.737 0.143) 1.057 5.413 ( -1.540 1.236 0.658) 2.082 12.638 ( 0.322 0.078 -0.170) 0.373 12.644 ( -0.187 0.124 -0.265) 0.347 12.654 ( 0.277 -0.400 -0.020) 0.487 12.658 ( -0.089 -0.263 0.017) 0.278 12.982 ( 0.294 1.160 -1.841) 2.196 12.996 ( -0.831 1.114 -2.374) 2.751 13.040 ( 0.540 -1.060 -1.018) 1.566 13.064 ( -1.573 -0.604 -1.578) 2.308 13.097 ( 0.403 1.391 0.458) 1.519 13.106 ( -0.553 1.497 -0.378) 1.640 13.203 ( -0.031 -1.442 2.796) 3.146 13.217 ( -1.425 -2.389 2.448) 3.705 13.512 ( 2.226 2.573 0.739) 3.481 13.558 ( -1.986 2.827 -0.385) 3.477 13.650 ( 3.534 -1.626 1.648) 4.225 13.712 ( -2.243 -1.774 0.534) 2.910 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 13.851 -1.536) 13.936 0.547 ( 0.000 12.460 -0.695) 12.480 0.802 ( 0.000 3.122 -4.178) 5.216 0.876 ( 0.000 -9.446 -0.883) 9.488 0.915 ( 0.000 -1.426 3.524) 3.802 1.027 ( 0.000 -7.462 -1.363) 7.585 1.131 ( 0.000 7.110 2.432) 7.515 1.191 ( 0.000 6.374 10.116) 11.957 1.247 ( 0.000 2.355 -1.094) 2.597 1.315 ( 0.000 -4.090 -1.578) 4.384 1.381 ( 0.000 3.694 -1.963) 4.183 1.405 ( 0.000 3.749 -1.605) 4.078 1.473 ( 0.000 -2.341 -1.446) 2.752 1.508 ( 0.000 -2.950 1.681) 3.395 1.516 ( 0.000 0.404 -3.232) 3.258 1.571 ( 0.000 -1.467 -1.649) 2.207 1.582 ( 0.000 -3.203 -5.698) 6.536 1.663 ( 0.000 -11.117 5.234) 12.288 1.738 ( 0.000 2.407 2.438) 3.426 1.762 ( 0.000 -0.379 0.086) 0.389 1.790 ( 0.000 2.720 6.769) 7.295 1.833 ( 0.000 -1.881 4.070) 4.484 1.910 ( 0.000 2.360 2.349) 3.330 1.940 ( 0.000 4.226 1.360) 4.439 1.947 ( 0.000 -1.370 2.154) 2.553 2.019 ( 0.000 2.402 -1.612) 2.893 2.040 ( 0.000 -3.753 -2.263) 4.382 2.043 ( 0.000 2.934 -2.263) 3.705 2.056 ( 0.000 0.707 -2.769) 2.858 2.064 ( 0.000 1.813 -1.374) 2.275 2.118 ( 0.000 4.407 0.409) 4.426 2.183 ( 0.000 1.144 2.652) 2.888 2.197 ( 0.000 -0.977 1.665) 1.931 2.203 ( 0.000 -1.357 1.544) 2.056 2.212 ( 0.000 2.927 2.125) 3.617 2.277 ( 0.000 1.997 -0.623) 2.092 2.356 ( 0.000 -6.032 0.446) 6.049 2.420 ( 0.000 -7.578 1.423) 7.710 2.467 ( 0.000 0.047 1.821) 1.821 2.475 ( 0.000 -0.318 2.310) 2.332 2.560 ( 0.000 0.554 0.648) 0.853 2.608 ( 0.000 -4.368 -1.389) 4.583 2.643 ( 0.000 1.085 -0.822) 1.361 2.690 ( 0.000 -4.651 3.113) 5.597 2.725 ( 0.000 1.883 -3.373) 3.863 2.767 ( 0.000 -2.241 -3.073) 3.803 2.767 ( 0.000 2.973 1.553) 3.354 2.815 ( 0.000 -1.565 -0.225) 1.581 2.856 ( 0.000 1.311 1.526) 2.012 2.873 ( 0.000 0.588 -0.850) 1.033 2.887 ( 0.000 1.060 -0.112) 1.066 2.933 ( 0.000 -3.253 0.474) 3.287 3.167 ( 0.000 1.423 -0.386) 1.475 3.170 ( 0.000 0.933 -0.676) 1.152 3.247 ( 0.000 1.840 1.118) 2.153 3.252 ( 0.000 4.517 1.605) 4.794 3.313 ( 0.000 0.619 -0.023) 0.620 3.390 ( 0.000 3.198 -1.453) 3.513 3.401 ( 0.000 -2.102 -1.001) 2.328 3.504 ( 0.000 -4.925 -3.980) 6.332 4.645 ( 0.000 -0.059 0.067) 0.089 4.646 ( 0.000 -0.122 0.230) 0.261 4.730 ( 0.000 2.338 -2.505) 3.426 4.772 ( 0.000 -2.173 -2.570) 3.366 4.879 ( 0.000 2.436 0.086) 2.438 4.882 ( 0.000 3.281 -0.114) 3.282 4.928 ( 0.000 -1.449 0.699) 1.609 4.957 ( 0.000 -3.704 0.094) 3.705 5.001 ( 0.000 0.700 0.392) 0.802 5.017 ( 0.000 -0.979 0.324) 1.031 5.146 ( 0.000 0.238 -2.541) 2.552 5.152 ( 0.000 -0.473 -2.301) 2.349 5.223 ( 0.000 0.172 0.048) 0.178 5.228 ( 0.000 -0.297 -0.500) 0.581 5.288 ( 0.000 2.361 0.390) 2.393 5.328 ( 0.000 -1.868 -1.074) 2.155 5.354 ( 0.000 0.114 -1.326) 1.331 5.361 ( 0.000 -0.602 -1.311) 1.442 5.430 ( 0.000 1.488 1.953) 2.455 5.451 ( 0.000 -0.760 1.622) 1.792 12.631 ( 0.000 0.038 -0.375) 0.377 12.635 ( 0.000 -0.336 -0.254) 0.422 12.645 ( 0.000 0.133 0.115) 0.176 12.649 ( 0.000 -0.297 0.276) 0.406 12.992 ( 0.000 0.764 -1.274) 1.486 13.003 ( 0.000 -0.294 -0.565) 0.637 13.076 ( 0.000 1.738 -1.688) 2.423 13.097 ( 0.000 -0.296 -0.255) 0.391 13.120 ( 0.000 2.160 1.198) 2.470 13.155 ( 0.000 -1.419 -0.594) 1.538 13.254 ( 0.000 0.388 2.630) 2.658 13.276 ( 0.000 -2.244 2.059) 3.045 13.459 ( 0.000 1.016 1.394) 1.724 13.484 ( 0.000 -1.680 1.606) 2.324 13.667 ( 0.000 2.909 -1.908) 3.479 13.713 ( 0.000 -2.029 -2.642) 3.331 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 5.822 7.729 -0.599) 9.694 0.640 ( 5.759 6.147 -2.407) 8.760 0.798 ( 2.148 4.948 -1.224) 5.531 0.900 ( 0.403 5.733 3.924) 6.959 0.984 ( 5.491 -9.707 -2.443) 11.417 1.023 ( 0.502 -4.624 1.529) 4.896 1.155 ( 0.893 6.312 0.181) 6.378 1.252 ( 0.799 0.169 -2.144) 2.294 1.277 ( 5.132 -0.739 5.654) 7.671 1.316 ( -4.053 -5.627 -1.647) 7.128 1.353 ( -3.307 0.994 -0.741) 3.532 1.394 ( 1.668 0.164 1.021) 1.962 1.450 ( 1.948 6.615 0.721) 6.934 1.517 ( 2.726 -0.098 -0.305) 2.745 1.548 ( 0.635 1.906 2.372) 3.109 1.587 ( 1.657 -1.505 -3.862) 4.464 1.644 ( 5.370 -3.637 -3.291) 7.273 1.703 ( 3.456 -6.473 4.620) 8.671 1.752 ( 1.847 1.841 1.540) 3.029 1.767 ( 0.771 1.143 -0.003) 1.379 1.792 ( -2.822 0.948 1.525) 3.345 1.805 ( -0.071 -0.107 2.618) 2.621 1.878 ( -2.648 0.870 0.441) 2.822 1.908 ( -4.075 1.079 -0.004) 4.215 1.940 ( -0.065 -0.034 3.956) 3.956 1.969 ( -1.674 0.712 0.415) 1.866 2.009 ( -1.963 1.768 -3.796) 4.625 2.044 ( -2.925 -3.045 -1.333) 4.428 2.051 ( -0.108 1.501 0.576) 1.611 2.084 ( 1.442 1.023 0.928) 1.997 2.137 ( -1.305 1.077 3.386) 3.785 2.147 ( -0.358 0.226 1.861) 1.908 2.168 ( 0.616 -1.381 1.264) 1.971 2.187 ( -0.909 -2.168 1.325) 2.699 2.240 ( 1.589 3.280 1.728) 4.034 2.305 ( 0.144 -2.880 1.638) 3.316 2.377 ( 1.925 1.034 -0.210) 2.195 2.441 ( 1.861 -3.632 0.112) 4.082 2.478 ( 2.110 1.336 1.942) 3.163 2.513 ( 1.440 -0.037 2.805) 3.153 2.574 ( 0.786 0.495 0.848) 1.258 2.615 ( -0.630 0.773 -2.543) 2.731 2.639 ( -0.036 -1.021 -1.326) 1.674 2.649 ( 2.563 -5.355 -1.622) 6.154 2.725 ( -1.224 1.647 -1.837) 2.754 2.757 ( -0.917 -1.001 -1.750) 2.215 2.806 ( -0.327 -0.083 -0.573) 0.665 2.818 ( 0.806 -0.448 0.007) 0.922 2.845 ( -0.506 1.661 0.020) 1.736 2.865 ( 0.226 -0.702 0.354) 0.818 2.900 ( 1.084 3.062 0.655) 3.313 2.963 ( 0.824 -2.962 -0.445) 3.106 3.143 ( -1.557 3.515 -0.125) 3.846 3.160 ( -2.183 3.269 -0.241) 3.938 3.224 ( -0.657 -2.551 0.651) 2.713 3.248 ( -1.210 -3.721 0.982) 4.034 3.338 ( 2.010 3.771 -0.409) 4.293 3.378 ( -0.769 3.096 -0.970) 3.334 3.412 ( 0.400 -3.016 -0.768) 3.138 3.441 ( -4.810 -2.832 -2.087) 5.959 4.643 ( -0.152 0.082 0.125) 0.213 4.648 ( 0.438 -0.542 0.030) 0.697 4.716 ( -1.318 2.189 -2.018) 3.255 4.758 ( -1.408 -2.234 -2.307) 3.506 4.883 ( 0.498 2.031 -0.081) 2.093 4.892 ( 0.726 2.271 -0.068) 2.386 4.921 ( -0.316 -0.956 0.282) 1.046 4.951 ( -0.523 -2.872 -0.191) 2.925 5.004 ( 0.503 1.130 0.234) 1.259 5.025 ( 0.810 -1.072 0.082) 1.346 5.127 ( -1.728 0.706 -2.095) 2.806 5.141 ( -1.289 -0.891 -2.178) 2.683 5.238 ( 1.532 0.117 -0.339) 1.573 5.244 ( 1.203 -0.479 -0.896) 1.574 5.309 ( 1.754 1.688 0.843) 2.576 5.333 ( -0.093 -0.858 -1.165) 1.450 5.344 ( -0.676 0.172 -1.391) 1.556 5.358 ( 0.192 -1.015 -0.493) 1.144 5.426 ( -0.487 1.452 1.940) 2.472 5.445 ( -0.632 -0.536 1.634) 1.832 12.634 ( 0.233 0.128 -0.205) 0.336 12.639 ( 0.313 -0.361 -0.156) 0.503 12.649 ( 0.200 0.156 -0.199) 0.323 12.652 ( 0.247 -0.255 -0.043) 0.358 12.994 ( 0.216 0.636 -1.588) 1.725 13.003 ( 0.095 -0.224 -1.006) 1.035 13.067 ( -1.082 1.874 -2.728) 3.481 13.091 ( -0.820 -0.230 -0.749) 1.133 13.117 ( -0.100 1.035 1.579) 1.890 13.130 ( -1.383 -0.603 0.254) 1.530 13.216 ( -2.594 0.001 2.479) 3.588 13.234 ( -3.066 -1.724 1.388) 3.782 13.498 ( 2.973 1.722 1.664) 3.817 13.531 ( 3.623 -1.913 1.692) 4.433 13.653 ( -1.207 3.013 -1.025) 3.404 13.704 ( -0.979 -2.449 -1.298) 2.940 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 5.250 5.796 -2.536) 8.221 0.767 ( 4.800 3.244 -1.522) 5.990 0.837 ( 1.054 2.121 -0.159) 2.374 0.937 ( -3.495 -4.859 2.214) 6.381 0.994 ( 6.714 8.061 2.313) 10.743 1.138 ( -0.591 4.904 -0.843) 5.011 1.163 ( -0.322 -2.265 -0.830) 2.433 1.174 ( 0.431 -2.932 1.239) 3.212 1.235 ( -5.013 2.285 0.963) 5.592 1.290 ( -2.583 -2.198 1.236) 3.610 1.326 ( 2.645 -7.501 0.859) 8.000 1.405 ( -2.976 -7.803 1.269) 8.447 1.546 ( 5.833 5.023 -1.358) 7.816 1.603 ( 4.715 1.922 -1.084) 5.206 1.628 ( 2.364 1.174 -0.851) 2.773 1.650 ( 6.983 3.844 1.200) 8.061 1.683 ( -4.441 3.941 -2.245) 6.348 1.723 ( 0.024 -1.768 -1.360) 2.231 1.743 ( -1.259 0.830 -0.976) 1.797 1.773 ( -2.364 2.108 -0.073) 3.168 1.798 ( 1.518 -0.377 1.219) 1.983 1.826 ( -1.431 -2.271 -0.477) 2.726 1.839 ( 1.388 -2.135 0.760) 2.657 1.874 ( 2.733 -3.796 0.007) 4.678 1.920 ( -3.118 -0.354 2.206) 3.836 1.942 ( 1.052 -1.894 4.214) 4.738 1.959 ( -2.355 0.517 -2.107) 3.202 1.982 ( -1.438 -1.602 -0.816) 2.302 2.065 ( 1.946 2.545 3.141) 4.487 2.104 ( 0.419 0.556 2.753) 2.840 2.121 ( -0.254 1.206 3.736) 3.934 2.141 ( -1.755 -1.057 2.667) 3.362 2.183 ( 0.938 0.136 2.849) 3.003 2.203 ( 2.499 -1.907 3.702) 4.857 2.231 ( -1.939 1.236 2.621) 3.487 2.284 ( -2.678 -3.173 4.475) 6.104 2.415 ( 2.597 3.613 -0.627) 4.493 2.480 ( 0.373 -0.135 -0.976) 1.053 2.492 ( -1.298 0.790 -0.184) 1.531 2.551 ( -2.639 -2.073 -0.608) 3.411 2.574 ( 5.641 3.476 -0.476) 6.643 2.640 ( 2.583 -2.662 -1.000) 3.842 2.665 ( -0.129 2.999 -2.072) 3.647 2.685 ( 1.292 3.465 -2.618) 4.531 2.718 ( -2.765 -2.117 -0.684) 3.549 2.773 ( -2.318 5.232 -2.735) 6.343 2.782 ( 6.246 -4.721 -3.043) 8.400 2.825 ( 0.793 0.221 -0.618) 1.029 2.862 ( 2.145 0.010 0.530) 2.210 2.869 ( -0.322 -0.301 0.230) 0.497 2.895 ( -2.118 2.822 0.731) 3.604 2.939 ( -2.874 -0.865 -1.202) 3.234 3.121 ( 0.378 0.422 0.545) 0.786 3.127 ( 0.091 0.515 0.341) 0.625 3.165 ( -3.071 -3.276 0.448) 4.513 3.194 ( -5.574 -6.521 -0.820) 8.618 3.360 ( 0.822 2.516 0.333) 2.668 3.372 ( 0.223 2.227 0.206) 2.247 3.395 ( 0.628 -0.779 -0.090) 1.004 3.413 ( -0.681 -1.781 -0.434) 1.956 4.649 ( 0.838 0.762 -0.219) 1.154 4.669 ( 1.197 -0.865 -0.562) 1.580 4.681 ( -1.368 0.935 -0.766) 1.825 4.716 ( -2.378 -2.233 -1.255) 3.495 4.899 ( 0.850 1.312 -0.218) 1.578 4.907 ( 0.374 1.409 -0.067) 1.459 4.920 ( 0.343 -0.732 -0.294) 0.860 4.936 ( -0.871 -1.528 -0.470) 1.820 5.029 ( 1.918 1.397 -0.543) 2.435 5.053 ( 1.800 -1.145 -0.558) 2.205 5.080 ( -2.486 1.002 -1.331) 2.993 5.100 ( -2.330 -1.235 -1.406) 2.988 5.274 ( 1.665 0.004 -1.432) 2.196 5.278 ( 1.995 -0.496 -1.207) 2.384 5.309 ( -1.553 0.098 -1.556) 2.200 5.316 ( -1.506 -0.709 -1.733) 2.403 5.361 ( 2.230 1.743 1.737) 3.321 5.384 ( 1.773 -0.532 1.096) 2.151 5.404 ( -1.611 1.474 1.955) 2.931 5.422 ( -1.591 -0.298 1.599) 2.275 12.641 ( 0.381 0.206 -0.091) 0.443 12.646 ( 0.380 -0.360 -0.099) 0.533 12.648 ( -0.238 0.241 -0.261) 0.427 12.654 ( -0.195 -0.274 -0.201) 0.392 13.003 ( 0.769 0.960 -2.319) 2.625 13.013 ( 0.804 0.087 -2.251) 2.392 13.035 ( -1.467 0.737 -2.458) 2.955 13.052 ( -2.169 -0.791 -2.500) 3.402 13.122 ( 0.828 1.348 1.788) 2.388 13.131 ( 0.421 0.985 1.134) 1.559 13.171 ( -1.407 -1.535 2.366) 3.151 13.179 ( -1.868 -1.728 1.427) 2.917 13.563 ( 2.961 2.731 1.320) 4.239 13.605 ( 2.056 -0.453 0.688) 2.215 13.621 ( -0.758 1.174 1.086) 1.770 13.670 ( -2.255 -2.680 0.482) 3.536 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 0.000 6.168) 6.168 0.571 ( 0.000 0.000 -5.076) 5.076 0.612 ( 0.000 0.000 13.315) 13.315 0.844 ( 0.000 0.000 -7.501) 7.501 0.855 ( 0.000 0.000 12.105) 12.105 1.094 ( 0.000 0.000 -6.166) 6.166 1.105 ( 0.000 0.000 17.288) 17.288 1.151 ( 0.000 0.000 1.239) 1.239 1.174 ( 0.000 0.000 -4.850) 4.850 1.373 ( 0.000 0.000 -6.336) 6.336 1.430 ( 0.000 0.000 2.740) 2.740 1.489 ( 0.000 0.000 -2.833) 2.833 1.504 ( 0.000 0.000 2.892) 2.892 1.585 ( 0.000 0.000 2.453) 2.453 1.605 ( 0.000 0.000 -2.451) 2.451 1.621 ( 0.000 0.000 -0.307) 0.307 1.668 ( 0.000 0.000 0.157) 0.157 1.682 ( 0.000 0.000 1.087) 1.087 1.692 ( 0.000 0.000 -5.512) 5.512 1.699 ( 0.000 0.000 -1.372) 1.372 1.766 ( 0.000 0.000 0.852) 0.852 1.770 ( 0.000 0.000 -1.167) 1.167 1.827 ( 0.000 0.000 -0.752) 0.752 1.833 ( 0.000 0.000 -2.003) 2.003 1.886 ( 0.000 0.000 -0.429) 0.429 1.924 ( 0.000 0.000 -2.475) 2.475 1.988 ( 0.000 0.000 1.376) 1.376 1.998 ( 0.000 0.000 0.541) 0.541 1.999 ( 0.000 0.000 1.126) 1.126 2.041 ( 0.000 0.000 -2.497) 2.497 2.065 ( 0.000 0.000 9.061) 9.061 2.202 ( 0.000 0.000 -1.260) 1.260 2.297 ( 0.000 0.000 2.978) 2.978 2.328 ( 0.000 0.000 4.432) 4.432 2.333 ( 0.000 0.000 -0.402) 0.402 2.362 ( 0.000 0.000 1.246) 1.246 2.422 ( 0.000 0.000 1.646) 1.646 2.470 ( 0.000 0.000 -2.786) 2.786 2.511 ( 0.000 0.000 3.407) 3.407 2.576 ( 0.000 0.000 -1.088) 1.088 2.629 ( 0.000 0.000 -0.774) 0.774 2.643 ( 0.000 0.000 1.636) 1.636 2.701 ( 0.000 0.000 -3.821) 3.821 2.704 ( 0.000 0.000 -4.457) 4.457 2.737 ( 0.000 0.000 2.275) 2.275 2.776 ( 0.000 0.000 -1.159) 1.159 2.778 ( 0.000 0.000 1.617) 1.617 2.818 ( 0.000 0.000 -2.996) 2.996 2.901 ( 0.000 0.000 0.080) 0.080 2.905 ( 0.000 0.000 -0.245) 0.245 2.912 ( 0.000 0.000 8.945) 8.945 3.071 ( 0.000 0.000 3.314) 3.314 3.113 ( 0.000 0.000 -7.627) 7.627 3.124 ( 0.000 0.000 0.195) 0.195 3.142 ( 0.000 0.000 -3.313) 3.313 3.158 ( 0.000 0.000 -1.779) 1.779 3.284 ( 0.000 0.000 2.772) 2.772 3.339 ( 0.000 0.000 -3.179) 3.179 3.374 ( 0.000 0.000 3.721) 3.721 3.449 ( 0.000 0.000 -3.323) 3.323 4.668 ( 0.000 0.000 0.511) 0.511 4.678 ( 0.000 0.000 0.917) 0.917 4.689 ( 0.000 0.000 0.806) 0.806 4.752 ( 0.000 0.000 -3.717) 3.717 4.802 ( 0.000 0.000 0.559) 0.559 4.812 ( 0.000 0.000 -0.348) 0.348 4.974 ( 0.000 0.000 1.657) 1.657 5.010 ( 0.000 0.000 -1.728) 1.728 5.017 ( 0.000 0.000 1.667) 1.667 5.050 ( 0.000 0.000 -0.482) 0.482 5.103 ( 0.000 0.000 -1.338) 1.338 5.122 ( 0.000 0.000 -2.266) 2.266 5.232 ( 0.000 0.000 0.300) 0.300 5.234 ( 0.000 0.000 -0.005) 0.005 5.262 ( 0.000 0.000 2.123) 2.123 5.312 ( 0.000 0.000 -2.553) 2.553 5.378 ( 0.000 0.000 -0.226) 0.226 5.378 ( 0.000 0.000 -0.197) 0.197 5.397 ( 0.000 0.000 1.530) 1.530 5.422 ( 0.000 0.000 -0.846) 0.846 12.633 ( 0.000 0.000 0.089) 0.089 12.638 ( 0.000 0.000 -0.332) 0.332 12.652 ( 0.000 0.000 0.371) 0.371 12.660 ( 0.000 0.000 -0.296) 0.296 12.949 ( 0.000 0.000 -0.373) 0.373 12.963 ( 0.000 0.000 -1.706) 1.706 13.058 ( 0.000 0.000 0.546) 0.546 13.070 ( 0.000 0.000 -0.545) 0.545 13.112 ( 0.000 0.000 2.623) 2.623 13.160 ( 0.000 0.000 -1.701) 1.701 13.282 ( 0.000 0.000 2.944) 2.944 13.332 ( 0.000 0.000 -1.796) 1.796 13.487 ( 0.000 0.000 2.420) 2.420 13.539 ( 0.000 0.000 -2.500) 2.500 13.599 ( 0.000 0.000 3.634) 3.634 13.671 ( 0.000 0.000 -3.056) 3.056 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -1.541 0.000 3.306) 3.648 0.508 ( -4.293 0.000 -3.677) 5.652 0.734 ( 9.027 0.000 13.609) 16.330 0.943 ( 6.252 0.000 9.729) 11.565 0.983 ( 10.801 0.000 -8.839) 13.957 1.090 ( -1.061 0.000 -1.136) 1.554 1.154 ( 0.850 0.000 0.967) 1.287 1.207 ( 8.400 0.000 10.197) 13.211 1.228 ( 5.489 0.000 -8.495) 10.114 1.329 ( -4.851 0.000 -2.085) 5.280 1.402 ( -1.700 0.000 3.023) 3.469 1.464 ( -2.602 0.000 -2.708) 3.755 1.485 ( -2.795 0.000 0.533) 2.846 1.528 ( 0.328 0.000 0.876) 0.936 1.624 ( 3.279 0.000 2.396) 4.062 1.640 ( -4.074 0.000 5.065) 6.500 1.648 ( 2.452 0.000 -1.194) 2.727 1.720 ( 2.649 0.000 -0.460) 2.688 1.737 ( -1.217 0.000 -4.074) 4.252 1.742 ( 3.114 0.000 -2.721) 4.135 1.798 ( -0.257 0.000 1.122) 1.151 1.808 ( 4.160 0.000 2.805) 5.018 1.852 ( 4.045 0.000 -0.559) 4.083 1.858 ( 2.315 0.000 -4.525) 5.083 1.912 ( 2.814 0.000 -1.473) 3.176 1.916 ( -1.918 0.000 1.372) 2.358 1.945 ( -1.891 0.000 -1.101) 2.188 1.959 ( 3.891 0.000 -4.561) 5.995 2.042 ( 1.042 0.000 2.678) 2.874 2.073 ( 0.823 0.000 8.846) 8.884 2.098 ( 2.863 0.000 -2.425) 3.752 2.187 ( -0.816 0.000 -0.535) 0.976 2.299 ( 0.031 0.000 3.406) 3.406 2.324 ( -1.827 0.000 2.489) 3.088 2.342 ( -0.596 0.000 1.309) 1.439 2.343 ( 0.403 0.000 0.516) 0.655 2.416 ( -0.422 0.000 1.960) 2.005 2.465 ( -0.819 0.000 -2.230) 2.376 2.475 ( -3.568 0.000 3.283) 4.849 2.507 ( -5.884 0.000 -1.370) 6.042 2.572 ( -5.272 0.000 -1.712) 5.543 2.617 ( -6.450 0.000 -3.229) 7.213 2.683 ( 3.153 0.000 0.860) 3.268 2.707 ( -1.133 0.000 1.924) 2.232 2.717 ( 1.527 0.000 -2.488) 2.920 2.764 ( -5.002 0.000 0.552) 5.032 2.787 ( 2.651 0.000 -0.608) 2.720 2.838 ( 0.929 0.000 -2.329) 2.508 2.870 ( -2.177 0.000 0.806) 2.322 2.888 ( -1.153 0.000 -0.806) 1.407 2.889 ( -1.146 0.000 3.898) 4.063 2.959 ( -6.881 0.000 -1.416) 7.025 3.112 ( 3.340 0.000 3.582) 4.898 3.168 ( 3.239 0.000 1.882) 3.746 3.188 ( 3.652 0.000 -3.482) 5.046 3.211 ( 2.741 0.000 -1.614) 3.181 3.320 ( 0.633 0.000 1.142) 1.305 3.350 ( -2.249 0.000 3.670) 4.304 3.383 ( 2.554 0.000 -5.604) 6.159 3.425 ( -2.244 0.000 -3.355) 4.036 4.657 ( -0.445 0.000 0.701) 0.830 4.672 ( -0.746 0.000 -0.779) 1.079 4.704 ( 1.212 0.000 1.890) 2.245 4.758 ( 0.162 0.000 -3.007) 3.012 4.818 ( 1.474 0.000 0.702) 1.633 4.832 ( 1.776 0.000 -0.584) 1.870 4.962 ( -1.099 0.000 1.550) 1.900 4.996 ( -1.283 0.000 -1.695) 2.126 5.000 ( -1.401 0.000 1.497) 2.050 5.041 ( -1.103 0.000 -1.678) 2.008 5.067 ( -1.339 0.000 0.623) 1.477 5.112 ( -0.858 0.000 -2.844) 2.970 5.262 ( 2.260 0.000 0.743) 2.379 5.273 ( 1.024 0.000 2.019) 2.264 5.275 ( 2.547 0.000 -0.674) 2.634 5.319 ( 0.679 0.000 -2.287) 2.386 5.368 ( -0.729 0.000 0.183) 0.752 5.377 ( -0.404 0.000 -0.605) 0.727 5.382 ( -1.342 0.000 1.532) 2.037 5.408 ( -1.273 0.000 -0.919) 1.570 12.631 ( -0.018 0.000 0.120) 0.122 12.638 ( -0.027 0.000 -0.390) 0.391 12.655 ( 0.212 0.000 0.326) 0.389 12.661 ( 0.084 0.000 -0.230) 0.245 12.951 ( 0.141 0.000 -0.475) 0.496 12.961 ( -0.145 0.000 -1.377) 1.385 13.063 ( 0.453 0.000 0.494) 0.671 13.073 ( 0.282 0.000 -0.437) 0.521 13.080 ( -2.620 0.000 1.142) 2.858 13.108 ( -4.008 0.000 -1.530) 4.290 13.280 ( 0.006 0.000 2.797) 2.797 13.311 ( -1.085 0.000 -0.186) 1.101 13.487 ( 0.075 0.000 1.922) 1.924 13.530 ( -0.832 0.000 -2.079) 2.239 13.641 ( 3.145 0.000 3.237) 4.513 13.706 ( 2.060 0.000 -2.856) 3.521 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -0.078 0.000 -1.190) 1.193 0.437 ( -2.111 0.000 -3.092) 3.744 0.930 ( 9.641 0.000 11.172) 14.757 1.031 ( 1.788 0.000 3.661) 4.075 1.060 ( -1.436 0.000 0.592) 1.553 1.133 ( -8.646 0.000 1.966) 8.866 1.193 ( 6.717 0.000 -6.612) 9.426 1.237 ( 7.088 0.000 4.492) 8.392 1.314 ( -3.862 0.000 -8.173) 9.039 1.353 ( 1.704 0.000 -2.031) 2.651 1.383 ( 0.566 0.000 -1.203) 1.330 1.400 ( -1.438 0.000 0.171) 1.448 1.532 ( -3.274 0.000 3.014) 4.450 1.559 ( 10.644 0.000 5.313) 11.897 1.609 ( 5.177 0.000 0.832) 5.244 1.616 ( -7.529 0.000 -4.478) 8.760 1.689 ( 0.546 0.000 2.635) 2.691 1.692 ( 1.387 0.000 0.836) 1.620 1.752 ( 0.416 0.000 0.847) 0.943 1.770 ( -1.125 0.000 0.389) 1.191 1.819 ( 0.627 0.000 -0.464) 0.780 1.845 ( -1.935 0.000 -2.552) 3.203 1.879 ( 1.966 0.000 2.490) 3.172 1.904 ( 0.463 0.000 0.037) 0.465 1.946 ( 3.375 0.000 1.764) 3.808 1.985 ( 1.507 0.000 -1.353) 2.025 2.001 ( 5.647 0.000 1.314) 5.798 2.066 ( 2.893 0.000 2.557) 3.861 2.072 ( 4.150 0.000 -3.272) 5.284 2.109 ( 2.493 0.000 7.956) 8.337 2.131 ( -0.694 0.000 -2.823) 2.907 2.197 ( 3.347 0.000 -0.622) 3.404 2.224 ( -7.915 0.000 7.912) 11.191 2.281 ( -0.781 0.000 1.363) 1.571 2.312 ( -2.461 0.000 -1.247) 2.759 2.329 ( -3.346 0.000 2.949) 4.460 2.394 ( -1.606 0.000 -0.017) 1.606 2.399 ( -4.013 0.000 -7.021) 8.087 2.414 ( 0.409 0.000 1.301) 1.363 2.436 ( -1.549 0.000 -0.814) 1.750 2.474 ( -1.661 0.000 -3.007) 3.435 2.497 ( -3.929 0.000 -2.973) 4.927 2.661 ( -3.093 0.000 -0.392) 3.117 2.667 ( -2.722 0.000 -1.119) 2.942 2.739 ( 2.055 0.000 0.574) 2.134 2.758 ( 1.107 0.000 -1.047) 1.523 2.829 ( 0.942 0.000 1.346) 1.643 2.840 ( -0.063 0.000 1.412) 1.413 2.847 ( 1.276 0.000 -0.759) 1.484 2.863 ( -1.373 0.000 -0.744) 1.561 2.864 ( -0.924 0.000 2.176) 2.364 2.888 ( -1.508 0.000 0.008) 1.508 3.194 ( 4.287 0.000 3.674) 5.646 3.236 ( 3.011 0.000 1.438) 3.337 3.269 ( 2.219 0.000 -2.115) 3.066 3.271 ( 1.159 0.000 -1.495) 1.892 3.288 ( -1.846 0.000 2.106) 2.800 3.325 ( 1.389 0.000 0.857) 1.632 3.360 ( -3.744 0.000 -3.465) 5.102 3.384 ( -2.281 0.000 -4.269) 4.840 4.653 ( 0.062 0.000 0.307) 0.313 4.659 ( -0.462 0.000 -0.234) 0.518 4.729 ( 1.178 0.000 0.723) 1.382 4.751 ( -0.790 0.000 -1.209) 1.444 4.857 ( 1.948 0.000 0.828) 2.117 4.872 ( 1.299 0.000 -0.468) 1.380 4.937 ( -0.670 0.000 0.707) 0.974 4.959 ( -2.049 0.000 -1.330) 2.443 4.982 ( 0.006 0.000 0.236) 0.236 5.002 ( -1.774 0.000 -1.609) 2.395 5.071 ( 0.940 0.000 0.023) 0.941 5.092 ( -0.989 0.000 -1.871) 2.116 5.303 ( 1.742 0.000 1.756) 2.474 5.308 ( 1.882 0.000 0.551) 1.961 5.319 ( 1.496 0.000 -0.487) 1.573 5.336 ( 0.031 0.000 -0.587) 0.588 5.348 ( -0.948 0.000 0.476) 1.061 5.350 ( -0.649 0.000 0.470) 0.802 5.359 ( -1.204 0.000 -0.488) 1.299 5.375 ( -1.690 0.000 -1.166) 2.053 12.634 ( 0.227 0.000 -0.017) 0.228 12.637 ( -0.032 0.000 -0.272) 0.273 12.659 ( 0.207 0.000 0.102) 0.230 12.662 ( -0.041 0.000 -0.099) 0.107 12.952 ( 0.108 0.000 -0.221) 0.246 12.958 ( -0.231 0.000 -0.695) 0.732 13.032 ( -1.393 0.000 -1.090) 1.769 13.037 ( -2.062 0.000 -1.567) 2.590 13.073 ( 0.420 0.000 0.277) 0.502 13.077 ( 0.042 0.000 -0.110) 0.118 13.285 ( 0.446 0.000 2.252) 2.296 13.296 ( -0.530 0.000 1.251) 1.359 13.493 ( 0.523 0.000 0.622) 0.812 13.510 ( -0.995 0.000 -0.921) 1.356 13.701 ( 2.222 0.000 1.622) 2.751 13.727 ( -0.185 0.000 -0.771) 0.793 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 0.000 -0.349 4.461) 4.475 0.491 ( 0.000 3.682 5.102) 6.292 0.752 ( 0.000 -3.550 7.677) 8.458 0.801 ( 0.000 11.868 1.797) 12.003 0.920 ( 0.000 3.450 -3.576) 4.969 1.020 ( 0.000 -7.555 -10.641) 13.050 1.173 ( 0.000 2.998 2.456) 3.875 1.175 ( 0.000 -0.591 0.205) 0.625 1.281 ( 0.000 12.747 10.063) 16.240 1.343 ( 0.000 -5.443 2.086) 5.829 1.389 ( 0.000 -5.512 -0.060) 5.512 1.389 ( 0.000 0.495 -0.292) 0.575 1.476 ( 0.000 -3.450 1.515) 3.768 1.557 ( 0.000 -5.419 -2.260) 5.871 1.563 ( 0.000 -6.478 1.189) 6.586 1.623 ( 0.000 -2.145 1.094) 2.408 1.627 ( 0.000 -3.981 1.008) 4.107 1.687 ( 0.000 3.311 -6.340) 7.153 1.693 ( 0.000 3.522 -0.817) 3.616 1.721 ( 0.000 4.012 -6.656) 7.771 1.823 ( 0.000 3.554 1.283) 3.778 1.829 ( 0.000 3.757 -0.950) 3.875 1.857 ( 0.000 2.665 -0.028) 2.665 1.867 ( 0.000 3.800 0.171) 3.804 1.921 ( 0.000 2.670 0.340) 2.691 1.950 ( 0.000 2.287 -1.426) 2.695 2.014 ( 0.000 1.560 1.075) 1.895 2.032 ( 0.000 2.709 0.305) 2.726 2.039 ( 0.000 3.038 6.571) 7.240 2.050 ( 0.000 1.347 0.302) 1.380 2.099 ( 0.000 4.682 1.102) 4.810 2.178 ( 0.000 -2.053 0.131) 2.057 2.254 ( 0.000 -4.467 2.550) 5.143 2.285 ( 0.000 -2.138 0.463) 2.188 2.309 ( 0.000 -4.086 1.842) 4.482 2.313 ( 0.000 -4.050 2.523) 4.771 2.419 ( 0.000 -0.203 -2.116) 2.126 2.444 ( 0.000 -2.354 -3.067) 3.866 2.496 ( 0.000 -1.843 3.724) 4.155 2.588 ( 0.000 -1.037 -3.945) 4.079 2.619 ( 0.000 -0.581 1.597) 1.700 2.654 ( 0.000 -4.314 4.403) 6.164 2.660 ( 0.000 0.579 2.001) 2.083 2.673 ( 0.000 -4.915 -2.160) 5.368 2.691 ( 0.000 -0.891 -3.411) 3.525 2.775 ( 0.000 0.906 -4.804) 4.888 2.806 ( 0.000 1.451 1.227) 1.900 2.813 ( 0.000 0.714 -0.103) 0.721 2.867 ( 0.000 -2.321 5.302) 5.788 2.898 ( 0.000 -1.062 1.210) 1.610 2.935 ( 0.000 0.879 -1.011) 1.340 2.978 ( 0.000 -8.681 -1.311) 8.780 3.128 ( 0.000 2.099 0.120) 2.102 3.139 ( 0.000 0.577 -1.001) 1.156 3.175 ( 0.000 5.641 1.716) 5.896 3.219 ( 0.000 5.102 -1.714) 5.382 3.286 ( 0.000 0.387 1.653) 1.697 3.328 ( 0.000 -0.964 -1.444) 1.737 3.423 ( 0.000 2.245 -2.098) 3.072 3.439 ( 0.000 -1.387 -2.018) 2.449 4.657 ( 0.000 -0.900 0.328) 0.958 4.662 ( 0.000 -1.069 0.240) 1.096 4.686 ( 0.000 -0.182 0.961) 0.978 4.740 ( 0.000 -1.214 -3.431) 3.640 4.830 ( 0.000 2.559 0.347) 2.582 4.835 ( 0.000 2.240 -0.171) 2.247 4.970 ( 0.000 -0.764 1.363) 1.563 4.998 ( 0.000 -1.533 -1.330) 2.029 5.017 ( 0.000 0.142 1.823) 1.829 5.049 ( 0.000 -0.331 0.206) 0.390 5.089 ( 0.000 -0.813 -1.706) 1.890 5.112 ( 0.000 -0.955 -2.515) 2.691 5.225 ( 0.000 -0.529 0.089) 0.537 5.228 ( 0.000 -0.356 0.055) 0.360 5.279 ( 0.000 1.410 1.624) 2.151 5.314 ( 0.000 0.095 -1.737) 1.740 5.350 ( 0.000 -1.536 -0.199) 1.549 5.355 ( 0.000 -1.364 -0.720) 1.543 5.431 ( 0.000 2.156 1.358) 2.549 5.452 ( 0.000 1.824 -0.555) 1.907 12.630 ( 0.000 -0.282 0.065) 0.290 12.635 ( 0.000 -0.335 -0.379) 0.506 12.650 ( 0.000 -0.149 0.385) 0.413 12.657 ( 0.000 -0.276 -0.201) 0.342 12.958 ( 0.000 0.991 -0.178) 1.006 12.974 ( 0.000 1.238 -1.599) 2.022 13.053 ( 0.000 -0.725 1.147) 1.357 13.077 ( 0.000 0.294 -0.963) 1.007 13.126 ( 0.000 1.429 1.718) 2.235 13.158 ( 0.000 -0.084 -1.214) 1.217 13.289 ( 0.000 0.428 2.041) 2.086 13.320 ( 0.000 -1.072 -0.925) 1.416 13.485 ( 0.000 0.011 2.322) 2.322 13.531 ( 0.000 -0.906 -1.460) 1.718 13.611 ( 0.000 1.241 2.227) 2.549 13.671 ( 0.000 -0.100 -2.987) 2.989 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.681 5.863 2.756) 6.514 0.531 ( 1.208 3.671 -1.056) 4.006 0.832 ( 4.567 4.631 7.487) 9.917 0.845 ( 7.823 -1.823 7.935) 11.291 0.995 ( 5.256 0.723 -4.447) 6.922 1.049 ( 1.328 -5.324 -5.981) 8.117 1.163 ( 1.281 -1.982 -0.917) 2.532 1.215 ( 2.651 3.970 -4.240) 6.385 1.292 ( 1.528 2.080 3.075) 4.015 1.331 ( -3.036 -1.792 -1.430) 3.804 1.410 ( 3.464 3.847 5.335) 7.434 1.441 ( 2.188 -1.513 3.497) 4.394 1.474 ( -2.681 -3.804 3.476) 5.809 1.529 ( -1.325 -2.625 -0.713) 3.026 1.549 ( 2.727 -2.922 0.851) 4.087 1.619 ( -1.379 -1.712 -0.688) 2.303 1.666 ( 0.527 2.843 -1.288) 3.165 1.700 ( 3.901 -2.878 -2.488) 5.449 1.722 ( 2.507 0.460 0.721) 2.649 1.770 ( 2.455 1.219 -2.005) 3.396 1.791 ( -3.841 1.358 1.184) 4.243 1.810 ( -2.037 1.096 -0.467) 2.360 1.841 ( 1.256 0.463 -0.778) 1.549 1.870 ( 1.219 2.010 -4.354) 4.948 1.907 ( -0.154 0.811 1.196) 1.453 1.939 ( 1.755 2.096 -2.094) 3.443 2.016 ( -0.274 3.461 3.331) 4.811 2.046 ( 0.189 1.326 1.470) 1.988 2.070 ( 2.859 4.132 4.834) 6.972 2.110 ( 2.327 6.259 -2.020) 6.976 2.123 ( 2.586 1.991 1.082) 3.438 2.176 ( 0.203 -0.602 0.118) 0.646 2.226 ( -2.083 -5.091 4.213) 6.929 2.280 ( -0.972 -5.616 -0.424) 5.715 2.305 ( 0.523 -0.950 2.272) 2.517 2.347 ( 2.250 -2.690 1.282) 3.734 2.383 ( -2.656 -1.753 0.014) 3.183 2.449 ( 0.024 -1.016 -2.629) 2.819 2.490 ( -0.961 0.833 1.595) 2.040 2.534 ( -4.950 1.689 -1.511) 5.445 2.575 ( -3.238 -0.483 1.133) 3.464 2.627 ( -2.225 0.216 -1.602) 2.750 2.665 ( 1.592 -2.500 2.293) 3.747 2.696 ( 1.503 -2.919 -1.504) 3.612 2.702 ( 0.268 -0.207 -0.600) 0.689 2.744 ( -4.103 -2.582 -0.184) 4.852 2.784 ( -0.631 1.792 -0.158) 1.907 2.814 ( 0.039 0.534 -1.307) 1.413 2.861 ( -0.389 -0.873 1.816) 2.052 2.895 ( -2.123 -1.394 0.084) 2.541 2.910 ( -1.028 -1.226 1.134) 1.961 2.933 ( -1.495 0.660 -1.460) 2.192 3.113 ( 0.277 1.158 1.101) 1.622 3.134 ( 0.849 -1.089 -0.216) 1.398 3.245 ( 3.447 3.222 -0.395) 4.735 3.258 ( 2.516 3.606 -0.738) 4.458 3.293 ( -0.455 -2.097 1.520) 2.629 3.351 ( 1.941 -1.410 -1.519) 2.839 3.384 ( -3.290 1.219 -1.210) 3.711 3.425 ( -1.207 -0.487 -2.575) 2.885 4.651 ( -0.336 -0.473 0.412) 0.711 4.662 ( -0.296 -0.841 -0.593) 1.071 4.689 ( 0.484 -1.041 1.458) 1.856 4.738 ( -0.170 -1.746 -2.923) 3.409 4.844 ( 1.253 2.272 0.455) 2.634 4.853 ( 1.406 1.877 -0.327) 2.368 4.953 ( -1.297 -0.967 1.167) 1.995 4.980 ( -1.564 -1.667 -1.303) 2.631 5.007 ( -0.733 0.732 1.654) 1.952 5.044 ( -0.364 0.094 -0.482) 0.611 5.068 ( -1.145 0.225 -0.721) 1.372 5.104 ( -0.705 -0.764 -2.691) 2.885 5.244 ( 1.312 -1.328 0.216) 1.879 5.249 ( 1.470 -1.056 -0.022) 1.810 5.306 ( 2.211 1.716 1.083) 3.001 5.324 ( 0.588 -0.089 -0.884) 1.065 5.338 ( -0.999 -1.616 -0.062) 1.901 5.350 ( -0.150 -0.718 -1.098) 1.320 5.424 ( -0.704 2.375 1.196) 2.751 5.443 ( -0.871 2.091 -0.482) 2.316 12.631 ( 0.168 -0.035 0.086) 0.192 12.637 ( 0.131 -0.093 -0.394) 0.425 12.651 ( 0.103 -0.299 0.298) 0.435 12.657 ( 0.012 -0.368 -0.209) 0.423 12.958 ( 0.007 0.749 -0.371) 0.836 12.969 ( -0.366 0.975 -1.346) 1.702 13.045 ( -0.899 -1.215 0.947) 1.784 13.072 ( -1.036 -0.638 -1.381) 1.840 13.107 ( -1.281 2.151 0.761) 2.616 13.122 ( -2.187 1.555 -0.680) 2.769 13.270 ( -1.165 -1.026 1.858) 2.421 13.287 ( -2.007 -2.138 0.170) 2.938 13.505 ( 1.356 1.606 1.982) 2.888 13.547 ( 0.640 1.319 -1.916) 2.412 13.636 ( 2.310 -0.240 3.005) 3.798 13.697 ( 1.550 -0.975 -2.601) 3.181 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.609 8.980 -1.434) 9.114 0.526 ( -0.830 8.917 -2.940) 9.425 0.961 ( 6.499 1.757 7.083) 9.773 1.002 ( 3.010 -3.812 3.970) 6.273 1.053 ( 1.018 -0.044 1.944) 2.195 1.102 ( 7.434 -4.523 -1.537) 8.837 1.170 ( -6.026 2.606 4.568) 7.998 1.283 ( 0.570 -2.162 -3.244) 3.940 1.294 ( 0.644 -2.874 -3.496) 4.571 1.311 ( 0.087 -0.540 -4.808) 4.839 1.352 ( -0.844 -1.927 0.167) 2.110 1.390 ( -2.176 -1.079 -0.745) 2.541 1.536 ( -3.212 1.322 -0.387) 3.495 1.541 ( -2.709 -1.049 -0.787) 3.009 1.602 ( 6.199 0.482 2.814) 6.825 1.620 ( 5.904 0.738 2.031) 6.287 1.684 ( -1.083 -1.772 1.631) 2.640 1.709 ( -1.539 0.233 0.464) 1.624 1.740 ( -0.714 -0.290 -0.257) 0.812 1.742 ( 0.492 -0.919 -1.348) 1.704 1.832 ( 2.466 -1.819 0.888) 3.190 1.845 ( 2.218 -3.148 -0.410) 3.873 1.877 ( 1.121 2.064 -0.670) 2.443 1.884 ( -0.077 2.001 -1.319) 2.398 1.938 ( 3.500 -1.299 3.169) 4.896 2.001 ( -0.864 0.278 -0.989) 1.342 2.018 ( 3.066 -0.418 0.655) 3.163 2.044 ( 0.309 -2.250 0.968) 2.469 2.115 ( -0.107 2.086 4.246) 4.732 2.124 ( -0.075 3.081 1.857) 3.598 2.162 ( 1.239 -0.218 0.486) 1.348 2.172 ( 0.561 1.773 2.711) 3.287 2.234 ( -1.800 -3.050 0.854) 3.643 2.245 ( 1.649 3.029 3.670) 5.036 2.329 ( -0.054 2.337 -0.404) 2.372 2.351 ( -0.033 0.895 0.759) 1.174 2.367 ( 0.278 -0.817 3.661) 3.761 2.409 ( -4.484 0.983 -2.287) 5.129 2.449 ( 0.043 1.732 -3.349) 3.771 2.460 ( -0.666 3.021 -2.145) 3.764 2.525 ( -1.930 3.950 -0.492) 4.423 2.548 ( -4.362 4.578 -2.896) 6.955 2.647 ( -1.981 -1.357 -0.599) 2.475 2.653 ( -3.024 -0.879 -0.348) 3.168 2.737 ( 2.823 -2.689 1.059) 4.040 2.768 ( 3.660 -2.072 -1.406) 4.435 2.778 ( -0.515 -0.449 1.022) 1.230 2.812 ( -0.377 -0.297 -1.499) 1.574 2.839 ( -0.371 -0.113 1.605) 1.651 2.873 ( -0.107 -0.559 -0.827) 1.004 2.893 ( -2.087 0.740 0.499) 2.270 2.899 ( -0.803 1.446 -0.167) 1.662 3.156 ( 3.735 -2.723 1.320) 4.807 3.178 ( 3.100 -3.841 -0.259) 4.942 3.243 ( -3.298 -3.285 0.033) 4.655 3.255 ( -3.766 -4.077 -0.499) 5.573 3.320 ( 2.460 2.806 0.560) 3.774 3.341 ( 0.506 3.125 0.247) 3.175 3.373 ( 0.187 0.415 -1.666) 1.727 3.395 ( -1.565 1.022 -2.210) 2.894 4.647 ( -0.030 -0.472 0.179) 0.506 4.652 ( -0.481 -0.445 -0.351) 0.743 4.707 ( 1.100 -1.996 0.594) 2.356 4.728 ( -0.777 -2.142 -1.319) 2.633 4.874 ( 1.411 1.450 0.422) 2.067 4.883 ( 1.029 1.005 -0.310) 1.472 4.930 ( -0.576 -0.640 0.349) 0.929 4.944 ( -1.596 -1.159 -0.983) 2.204 4.999 ( 0.227 1.536 0.427) 1.610 5.020 ( -1.544 1.460 -1.478) 2.588 5.067 ( 0.776 -0.425 0.105) 0.891 5.086 ( -0.915 -0.643 -1.598) 1.951 5.273 ( 1.470 -1.633 0.190) 2.206 5.281 ( 1.506 -1.811 -0.526) 2.413 5.307 ( -1.515 -1.570 0.092) 2.184 5.314 ( -1.350 -1.761 -0.615) 2.303 5.356 ( 2.208 2.094 1.064) 3.223 5.373 ( 1.694 1.860 -0.578) 2.581 5.400 ( -1.426 2.527 1.017) 3.075 5.416 ( -1.646 2.320 -0.366) 2.868 12.636 ( 0.240 0.145 -0.016) 0.281 12.639 ( 0.014 0.122 -0.242) 0.271 12.654 ( 0.166 -0.479 0.059) 0.511 12.657 ( -0.073 -0.464 -0.150) 0.493 12.958 ( 0.062 0.578 -0.444) 0.732 12.962 ( -0.264 0.568 -0.877) 1.077 13.020 ( -0.991 -1.090 -0.615) 1.596 13.027 ( -1.866 -0.842 -1.363) 2.459 13.099 ( 0.103 2.115 0.064) 2.119 13.102 ( -0.211 2.381 -0.167) 2.396 13.254 ( -0.314 -2.788 1.528) 3.195 13.258 ( -0.762 -3.246 1.066) 3.501 13.531 ( 1.081 3.342 0.958) 3.641 13.548 ( -0.432 3.388 -0.600) 3.468 13.686 ( 2.017 -1.470 1.657) 2.996 13.712 ( -0.282 -1.589 -0.651) 1.740 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 5.219 1.580) 5.453 0.575 ( 0.000 3.707 1.592) 4.035 0.753 ( 0.000 3.555 2.176) 4.168 0.863 ( 0.000 -7.695 -3.485) 8.447 0.965 ( 0.000 1.211 1.525) 1.947 0.980 ( 0.000 3.379 -1.377) 3.648 1.116 ( 0.000 -1.020 -1.533) 1.841 1.161 ( 0.000 -2.540 -4.957) 5.570 1.292 ( 0.000 -0.770 2.264) 2.391 1.347 ( 0.000 -4.807 4.180) 6.370 1.385 ( 0.000 0.466 -5.832) 5.851 1.431 ( 0.000 3.949 3.198) 5.081 1.454 ( 0.000 -5.191 -5.927) 7.879 1.470 ( 0.000 2.710 -0.556) 2.766 1.511 ( 0.000 0.586 7.460) 7.483 1.550 ( 0.000 -3.794 1.496) 4.079 1.620 ( 0.000 5.902 5.700) 8.205 1.733 ( 0.000 -0.707 -0.544) 0.892 1.748 ( 0.000 1.950 -0.308) 1.975 1.776 ( 0.000 -0.992 0.611) 1.165 1.837 ( 0.000 1.392 -4.281) 4.502 1.870 ( 0.000 0.077 -3.079) 3.080 1.905 ( 0.000 3.804 3.558) 5.209 1.954 ( 0.000 1.081 1.948) 2.227 1.965 ( 0.000 3.525 -2.297) 4.207 1.996 ( 0.000 1.775 -1.458) 2.297 2.042 ( 0.000 0.064 1.535) 1.537 2.051 ( 0.000 -0.735 0.211) 0.765 2.072 ( 0.000 1.579 5.537) 5.758 2.095 ( 0.000 1.212 4.630) 4.786 2.139 ( 0.000 -0.514 0.192) 0.549 2.178 ( 0.000 -0.842 -2.788) 2.913 2.217 ( 0.000 0.123 0.813) 0.823 2.222 ( 0.000 -0.674 0.454) 0.812 2.258 ( 0.000 1.229 2.370) 2.670 2.285 ( 0.000 1.869 -0.080) 1.871 2.385 ( 0.000 -4.577 1.468) 4.807 2.409 ( 0.000 -2.014 -2.782) 3.435 2.449 ( 0.000 -1.770 -1.332) 2.215 2.474 ( 0.000 -6.561 -1.288) 6.686 2.597 ( 0.000 -1.372 0.586) 1.491 2.606 ( 0.000 -1.212 1.954) 2.299 2.650 ( 0.000 2.145 -2.490) 3.286 2.683 ( 0.000 -1.067 -3.445) 3.606 2.690 ( 0.000 2.064 4.869) 5.288 2.749 ( 0.000 -3.290 0.286) 3.303 2.799 ( 0.000 -0.531 1.338) 1.439 2.815 ( 0.000 -2.202 -0.166) 2.209 2.860 ( 0.000 0.513 0.042) 0.514 2.873 ( 0.000 -1.518 -0.498) 1.598 2.895 ( 0.000 1.590 1.446) 2.149 2.928 ( 0.000 -1.390 -1.201) 1.837 3.160 ( 0.000 1.175 -0.172) 1.187 3.161 ( 0.000 1.167 -0.149) 1.177 3.278 ( 0.000 0.952 1.726) 1.971 3.286 ( 0.000 4.374 1.717) 4.699 3.308 ( 0.000 0.302 -0.731) 0.791 3.336 ( 0.000 5.218 -3.065) 6.052 3.389 ( 0.000 -4.084 -0.121) 4.086 3.416 ( 0.000 -2.830 -3.304) 4.350 4.647 ( 0.000 -0.063 0.187) 0.197 4.651 ( 0.000 -0.344 0.065) 0.350 4.689 ( 0.000 0.735 -0.699) 1.015 4.713 ( 0.000 -1.591 -2.566) 3.019 4.882 ( 0.000 2.503 0.086) 2.504 4.882 ( 0.000 2.787 0.033) 2.787 4.943 ( 0.000 -1.830 0.708) 1.962 4.955 ( 0.000 -2.834 -0.384) 2.860 5.024 ( 0.000 0.608 1.811) 1.910 5.037 ( 0.000 -0.751 1.389) 1.579 5.087 ( 0.000 0.382 -2.600) 2.628 5.096 ( 0.000 -0.628 -2.678) 2.750 5.220 ( 0.000 -0.088 -0.141) 0.167 5.222 ( 0.000 -0.291 -0.205) 0.356 5.303 ( 0.000 1.014 0.923) 1.371 5.312 ( 0.000 -0.197 -0.218) 0.294 5.331 ( 0.000 -0.425 -0.776) 0.885 5.337 ( 0.000 -0.752 -1.100) 1.333 5.462 ( 0.000 1.175 1.085) 1.599 5.471 ( 0.000 0.263 0.275) 0.381 12.626 ( 0.000 -0.026 -0.065) 0.070 12.629 ( 0.000 -0.268 -0.259) 0.373 12.649 ( 0.000 0.033 0.210) 0.212 12.652 ( 0.000 -0.271 -0.028) 0.273 12.983 ( 0.000 1.614 0.393) 1.661 13.000 ( 0.000 0.723 -0.573) 0.923 13.038 ( 0.000 -0.068 -0.303) 0.311 13.063 ( 0.000 -1.697 -2.012) 2.632 13.154 ( 0.000 1.192 1.129) 1.642 13.162 ( 0.000 0.230 0.294) 0.374 13.292 ( 0.000 0.064 1.094) 1.096 13.300 ( 0.000 -0.934 0.314) 0.985 13.493 ( 0.000 0.785 1.593) 1.776 13.511 ( 0.000 -1.148 0.302) 1.187 13.638 ( 0.000 1.561 -0.146) 1.568 13.662 ( 0.000 -0.956 -2.042) 2.255 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 3.418 5.070 0.891) 6.179 0.623 ( 5.438 4.212 0.485) 6.896 0.788 ( 3.098 1.436 2.590) 4.286 0.899 ( 2.714 -8.535 -5.761) 10.649 0.985 ( 2.578 5.675 3.664) 7.230 1.049 ( 4.470 2.242 -1.359) 5.182 1.123 ( 0.741 -0.916 1.050) 1.578 1.213 ( 3.054 -4.629 -5.057) 7.505 1.276 ( -1.807 -0.515 2.132) 2.842 1.329 ( -1.485 -2.067 -0.884) 2.694 1.380 ( 0.654 0.797 2.344) 2.561 1.419 ( -2.982 0.238 0.554) 3.042 1.470 ( 2.126 -0.568 -1.674) 2.765 1.487 ( 4.391 -2.785 -3.745) 6.408 1.533 ( 1.350 0.479 4.017) 4.265 1.576 ( 0.741 -3.306 0.225) 3.395 1.679 ( 3.444 3.620 2.922) 5.789 1.722 ( -0.989 0.033 -2.317) 2.519 1.759 ( 2.663 3.001 1.595) 4.317 1.798 ( 1.900 0.666 1.053) 2.272 1.828 ( -2.648 1.868 1.240) 3.470 1.850 ( -2.661 0.943 -0.742) 2.919 1.870 ( -2.727 3.369 1.446) 4.570 1.906 ( -3.982 0.523 -0.048) 4.017 1.920 ( -0.256 2.359 -1.327) 2.719 1.969 ( 0.032 0.634 -2.450) 2.531 2.026 ( -1.243 -0.874 1.929) 2.456 2.042 ( -2.256 -3.219 0.287) 3.941 2.116 ( 2.429 0.714 4.070) 4.793 2.143 ( 2.884 0.219 5.039) 5.810 2.176 ( 2.747 1.345 0.951) 3.203 2.187 ( -0.345 -1.274 0.450) 1.394 2.191 ( -1.232 0.673 1.149) 1.814 2.229 ( 3.412 -0.532 0.865) 3.560 2.277 ( 1.010 1.664 2.918) 3.507 2.326 ( 2.129 0.944 0.570) 2.397 2.349 ( -0.753 -1.109 -2.020) 2.424 2.418 ( 0.442 -3.771 -3.846) 5.405 2.475 ( 2.002 -1.163 -0.391) 2.348 2.506 ( 3.716 -3.144 -3.592) 6.050 2.599 ( -1.690 2.242 2.189) 3.560 2.609 ( 0.086 0.433 0.490) 0.659 2.652 ( 0.480 -0.208 2.367) 2.424 2.668 ( -2.178 -1.114 2.298) 3.356 2.689 ( -2.183 -1.696 -0.133) 2.767 2.698 ( 0.257 -0.601 -2.792) 2.867 2.792 ( -1.411 -0.312 -0.271) 1.470 2.815 ( -0.686 -1.752 -1.289) 2.280 2.861 ( 0.161 0.437 1.164) 1.254 2.870 ( 0.170 0.245 0.014) 0.299 2.906 ( 0.613 1.227 0.418) 1.434 2.935 ( -0.190 -1.133 -2.076) 2.372 3.146 ( -1.120 2.243 0.396) 2.538 3.153 ( -1.343 2.380 -0.340) 2.754 3.239 ( -2.351 -2.169 0.604) 3.256 3.251 ( -3.324 -2.742 -0.574) 4.348 3.334 ( 1.970 3.883 0.409) 4.373 3.358 ( 1.246 2.101 -1.337) 2.785 3.389 ( -0.749 -1.093 -0.706) 1.501 3.400 ( -0.157 -2.084 -1.299) 2.461 4.646 ( -0.133 -0.056 0.176) 0.228 4.650 ( 0.078 -0.474 0.002) 0.480 4.682 ( -0.619 0.510 -0.546) 0.970 4.705 ( -0.694 -1.721 -2.319) 2.970 4.886 ( 0.414 2.014 0.276) 2.074 4.890 ( 0.601 1.977 -0.151) 2.071 4.930 ( -0.865 -1.289 0.606) 1.666 4.943 ( -0.874 -2.165 -0.564) 2.402 5.023 ( -0.021 0.936 1.533) 1.797 5.038 ( 0.238 -0.655 1.013) 1.229 5.077 ( -0.962 0.649 -2.188) 2.477 5.089 ( -0.691 -0.734 -2.445) 2.645 5.230 ( 0.896 -0.269 -0.169) 0.950 5.233 ( 0.929 -0.575 -0.367) 1.152 5.314 ( -0.721 -0.416 -0.313) 0.889 5.317 ( -0.901 -0.690 -0.235) 1.159 5.334 ( 2.253 1.259 0.433) 2.617 5.348 ( 1.825 -0.206 -0.662) 1.952 5.458 ( -0.549 1.196 1.011) 1.660 5.466 ( -0.607 0.385 0.290) 0.775 12.631 ( 0.394 0.082 -0.028) 0.404 12.634 ( 0.411 -0.185 -0.260) 0.521 12.648 ( -0.091 -0.006 0.119) 0.150 12.651 ( -0.073 -0.307 -0.128) 0.340 12.978 ( -0.397 1.300 0.062) 1.360 12.990 ( -0.753 0.659 -0.699) 1.220 13.027 ( -1.067 -0.226 -0.430) 1.173 13.048 ( -1.565 -1.718 -2.002) 3.067 13.145 ( -0.596 1.590 0.900) 1.922 13.150 ( -0.537 1.041 0.477) 1.265 13.249 ( -2.850 -0.959 0.726) 3.093 13.252 ( -3.245 -1.355 0.382) 3.537 13.536 ( 3.012 1.587 1.722) 3.815 13.556 ( 3.196 -0.479 0.103) 3.234 13.644 ( 0.431 1.255 0.666) 1.484 13.673 ( 0.612 -1.585 -1.615) 2.344 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 3.713 9.789 0.068) 10.470 0.721 ( 2.077 10.995 -2.389) 11.442 0.875 ( 4.768 -7.096 3.500) 9.238 0.940 ( -0.563 -8.316 -1.628) 8.493 1.043 ( 4.099 3.389 1.731) 5.593 1.101 ( 1.643 1.851 -3.629) 4.393 1.149 ( -3.851 -6.321 0.951) 7.462 1.176 ( -3.029 -6.747 -1.223) 7.496 1.263 ( 2.523 5.189 4.232) 7.156 1.346 ( -0.846 1.487 2.303) 2.869 1.365 ( -0.350 -1.281 0.833) 1.567 1.380 ( 0.447 1.033 -3.316) 3.502 1.551 ( 2.364 2.355 1.863) 3.822 1.569 ( 5.127 0.983 -0.972) 5.310 1.608 ( 2.184 -1.031 -1.083) 2.646 1.616 ( 5.876 -2.691 -2.810) 7.048 1.653 ( -4.268 1.547 -0.209) 4.545 1.682 ( -2.101 -1.810 -2.341) 3.629 1.742 ( -3.761 1.224 0.065) 3.956 1.751 ( -4.365 1.373 -1.110) 4.708 1.815 ( 0.174 0.181 0.526) 0.583 1.826 ( -0.410 0.265 -0.413) 0.640 1.853 ( -0.573 -4.038 0.784) 4.153 1.871 ( -1.604 -4.188 -1.014) 4.598 1.939 ( 3.383 1.951 2.839) 4.828 1.972 ( 0.308 -1.869 0.339) 1.924 1.999 ( -0.909 -0.678 1.512) 1.890 2.006 ( -0.891 -1.378 1.086) 1.968 2.153 ( 1.291 2.830 3.157) 4.432 2.172 ( -0.400 1.986 2.274) 3.046 2.186 ( 0.792 0.067 0.909) 1.207 2.191 ( 0.248 0.088 0.159) 0.308 2.241 ( 4.003 3.287 6.983) 8.694 2.306 ( 0.926 0.672 3.721) 3.893 2.313 ( 2.059 -1.368 4.025) 4.723 2.348 ( 0.696 -1.314 0.165) 1.496 2.395 ( 3.746 3.455 -0.226) 5.102 2.453 ( 3.368 -0.375 -2.169) 4.024 2.495 ( -4.544 4.685 1.029) 6.607 2.519 ( 1.085 3.579 -2.233) 4.355 2.576 ( -0.084 1.124 1.559) 1.923 2.623 ( 0.240 -1.847 -0.609) 1.960 2.627 ( -1.761 2.561 -3.193) 4.456 2.640 ( -1.127 -0.446 -0.946) 1.538 2.693 ( 2.957 -3.031 -1.312) 4.434 2.706 ( 0.011 1.612 -2.529) 2.999 2.742 ( -1.729 -3.748 0.907) 4.226 2.797 ( -1.675 -3.427 -2.841) 4.756 2.863 ( 0.123 1.373 0.076) 1.380 2.871 ( 0.814 0.801 -0.274) 1.175 2.900 ( -1.597 0.592 0.225) 1.718 2.912 ( -1.607 -0.120 -0.985) 1.888 3.130 ( 0.101 0.293 0.068) 0.318 3.132 ( 0.285 -0.221 0.155) 0.393 3.173 ( -2.964 -3.573 0.133) 4.644 3.175 ( -3.649 -4.016 -0.525) 5.452 3.369 ( 1.308 2.127 0.611) 2.571 3.382 ( -0.016 1.275 0.696) 1.453 3.385 ( 1.125 0.520 -0.714) 1.430 3.400 ( -0.289 -0.536 -0.812) 1.015 4.646 ( 0.241 0.489 0.018) 0.545 4.653 ( -0.131 0.513 -0.709) 0.885 4.672 ( 0.087 -1.406 0.073) 1.410 4.687 ( -0.956 -2.124 -1.281) 2.658 4.898 ( 0.655 1.000 0.099) 1.199 4.902 ( 0.412 0.943 -0.301) 1.072 4.917 ( -0.310 -0.649 0.080) 0.724 4.924 ( -0.829 -1.012 -0.585) 1.433 5.029 ( 0.597 1.548 0.491) 1.731 5.044 ( -0.273 0.784 -0.675) 1.069 5.057 ( -0.197 -0.398 -0.233) 0.501 5.071 ( -0.940 -1.015 -1.238) 1.856 5.254 ( 1.396 -0.389 -0.412) 1.507 5.258 ( 1.362 -0.735 -0.674) 1.688 5.287 ( -1.559 -0.556 -0.515) 1.734 5.289 ( -1.492 -0.801 -0.732) 1.844 5.390 ( 2.559 1.339 0.913) 3.029 5.397 ( 2.426 0.547 0.154) 2.491 5.435 ( -1.607 1.219 0.974) 2.240 5.442 ( -1.634 0.520 0.326) 1.746 12.639 ( 0.293 0.195 -0.026) 0.353 12.641 ( 0.175 0.121 -0.248) 0.326 12.646 ( 0.003 -0.279 0.020) 0.279 12.649 ( -0.137 -0.382 -0.218) 0.461 12.972 ( 0.056 0.954 -0.594) 1.125 12.978 ( -0.295 0.855 -1.042) 1.380 13.000 ( -1.058 -0.843 -0.730) 1.537 13.008 ( -1.703 -1.158 -1.420) 2.501 13.142 ( 0.293 2.350 0.525) 2.426 13.146 ( 0.001 2.246 0.185) 2.254 13.201 ( -1.259 -2.633 0.761) 3.016 13.203 ( -1.324 -2.493 0.629) 2.892 13.592 ( 2.063 2.981 1.252) 3.836 13.608 ( 1.013 2.570 -0.290) 2.778 13.654 ( 0.705 -1.653 1.515) 2.350 13.673 ( -0.663 -2.443 -0.328) 2.552 =================== 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 3/12000 10.0 9.353 7.375 6.717 0.000 0.000 0.000 3/12000 20.0 3.084 2.640 1.888 0.000 0.000 0.000 3/12000 30.0 1.730 1.543 1.040 0.000 0.000 0.000 3/12000 40.0 1.201 1.092 0.723 0.000 0.000 0.000 3/12000 50.0 0.923 0.848 0.557 0.000 0.000 0.000 3/12000 60.0 0.751 0.695 0.454 0.000 0.000 0.000 3/12000 70.0 0.634 0.589 0.384 0.000 0.000 0.000 3/12000 80.0 0.550 0.512 0.333 0.000 0.000 0.000 3/12000 90.0 0.486 0.453 0.294 0.000 0.000 0.000 3/12000 100.0 0.436 0.407 0.264 0.000 0.000 0.000 3/12000 110.0 0.396 0.370 0.240 0.000 0.000 0.000 3/12000 120.0 0.362 0.339 0.220 0.000 0.000 0.000 3/12000 130.0 0.335 0.313 0.203 0.000 0.000 0.000 3/12000 140.0 0.311 0.291 0.189 0.000 0.000 0.000 3/12000 150.0 0.291 0.272 0.177 0.000 0.000 0.000 3/12000 160.0 0.273 0.256 0.166 0.000 0.000 0.000 3/12000 170.0 0.258 0.241 0.157 0.000 0.000 0.000 3/12000 180.0 0.244 0.228 0.149 0.000 0.000 0.000 3/12000 190.0 0.232 0.217 0.142 0.000 0.000 0.000 3/12000 200.0 0.221 0.207 0.135 0.000 0.000 0.000 3/12000 210.0 0.211 0.197 0.129 0.000 0.000 0.000 3/12000 220.0 0.202 0.189 0.123 0.000 0.000 0.000 3/12000 230.0 0.193 0.181 0.118 0.000 0.000 0.000 3/12000 240.0 0.186 0.174 0.114 0.000 0.000 0.000 3/12000 250.0 0.179 0.167 0.110 0.000 0.000 0.000 3/12000 260.0 0.172 0.161 0.106 0.000 0.000 0.000 3/12000 270.0 0.166 0.156 0.102 0.000 0.000 0.000 3/12000 280.0 0.161 0.150 0.099 0.000 0.000 0.000 3/12000 290.0 0.155 0.145 0.096 0.000 0.000 0.000 3/12000 300.0 0.150 0.141 0.093 0.000 0.000 0.000 3/12000 310.0 0.146 0.137 0.090 0.000 0.000 0.000 3/12000 320.0 0.142 0.133 0.087 0.000 0.000 0.000 3/12000 330.0 0.138 0.129 0.085 0.000 0.000 0.000 3/12000 340.0 0.134 0.125 0.083 0.000 0.000 0.000 3/12000 350.0 0.130 0.122 0.080 0.000 0.000 0.000 3/12000 360.0 0.127 0.119 0.078 0.000 0.000 0.000 3/12000 370.0 0.123 0.116 0.076 0.000 0.000 0.000 3/12000 380.0 0.120 0.113 0.075 0.000 0.000 0.000 3/12000 390.0 0.117 0.110 0.073 0.000 0.000 0.000 3/12000 400.0 0.115 0.107 0.071 0.000 0.000 0.000 3/12000 410.0 0.112 0.105 0.070 0.000 0.000 0.000 3/12000 420.0 0.110 0.102 0.068 0.000 0.000 0.000 3/12000 430.0 0.107 0.100 0.067 0.000 0.000 0.000 3/12000 440.0 0.105 0.098 0.065 0.000 0.000 0.000 3/12000 450.0 0.103 0.096 0.064 0.000 0.000 0.000 3/12000 460.0 0.100 0.094 0.062 0.000 0.000 0.000 3/12000 470.0 0.098 0.092 0.061 0.000 0.000 0.000 3/12000 480.0 0.096 0.090 0.060 0.000 0.000 0.000 3/12000 490.0 0.095 0.088 0.059 0.000 0.000 0.000 3/12000 500.0 0.093 0.087 0.058 0.000 0.000 0.000 3/12000 510.0 0.091 0.085 0.057 0.000 0.000 0.000 3/12000 520.0 0.089 0.084 0.056 0.000 0.000 0.000 3/12000 530.0 0.088 0.082 0.055 0.000 0.000 0.000 3/12000 540.0 0.086 0.081 0.054 0.000 0.000 0.000 3/12000 550.0 0.085 0.079 0.053 0.000 0.000 0.000 3/12000 560.0 0.083 0.078 0.052 0.000 0.000 0.000 3/12000 570.0 0.082 0.077 0.051 0.000 0.000 0.000 3/12000 580.0 0.081 0.075 0.050 0.000 0.000 0.000 3/12000 590.0 0.079 0.074 0.050 0.000 0.000 0.000 3/12000 600.0 0.078 0.073 0.049 0.000 0.000 0.000 3/12000 610.0 0.077 0.072 0.048 0.000 0.000 0.000 3/12000 620.0 0.076 0.071 0.047 0.000 0.000 0.000 3/12000 630.0 0.074 0.070 0.047 0.000 0.000 0.000 3/12000 640.0 0.073 0.068 0.046 0.000 0.000 0.000 3/12000 650.0 0.072 0.067 0.045 0.000 0.000 0.000 3/12000 660.0 0.071 0.066 0.045 0.000 0.000 0.000 3/12000 670.0 0.070 0.066 0.044 0.000 0.000 0.000 3/12000 680.0 0.069 0.065 0.043 0.000 0.000 0.000 3/12000 690.0 0.068 0.064 0.043 0.000 0.000 0.000 3/12000 700.0 0.067 0.063 0.042 0.000 0.000 0.000 3/12000 710.0 0.066 0.062 0.042 0.000 0.000 0.000 3/12000 720.0 0.065 0.061 0.041 0.000 0.000 0.000 3/12000 730.0 0.065 0.060 0.041 0.000 0.000 0.000 3/12000 740.0 0.064 0.060 0.040 0.000 0.000 0.000 3/12000 750.0 0.063 0.059 0.040 0.000 0.000 0.000 3/12000 760.0 0.062 0.058 0.039 0.000 0.000 0.000 3/12000 770.0 0.061 0.057 0.039 0.000 0.000 0.000 3/12000 780.0 0.061 0.057 0.038 0.000 0.000 0.000 3/12000 790.0 0.060 0.056 0.038 0.000 0.000 0.000 3/12000 800.0 0.059 0.055 0.037 0.000 0.000 0.000 3/12000 810.0 0.058 0.055 0.037 0.000 0.000 0.000 3/12000 820.0 0.058 0.054 0.036 0.000 0.000 0.000 3/12000 830.0 0.057 0.053 0.036 0.000 0.000 0.000 3/12000 840.0 0.056 0.053 0.036 0.000 0.000 0.000 3/12000 850.0 0.056 0.052 0.035 0.000 0.000 0.000 3/12000 860.0 0.055 0.051 0.035 0.000 0.000 0.000 3/12000 870.0 0.055 0.051 0.034 0.000 0.000 0.000 3/12000 880.0 0.054 0.050 0.034 0.000 0.000 0.000 3/12000 890.0 0.053 0.050 0.034 0.000 0.000 0.000 3/12000 900.0 0.053 0.049 0.033 0.000 0.000 0.000 3/12000 910.0 0.052 0.049 0.033 0.000 0.000 0.000 3/12000 920.0 0.052 0.048 0.033 0.000 0.000 0.000 3/12000 930.0 0.051 0.048 0.032 0.000 0.000 0.000 3/12000 940.0 0.051 0.047 0.032 0.000 0.000 0.000 3/12000 950.0 0.050 0.047 0.032 0.000 0.000 0.000 3/12000 960.0 0.050 0.046 0.031 0.000 0.000 0.000 3/12000 970.0 0.049 0.046 0.031 0.000 0.000 0.000 3/12000 980.0 0.049 0.045 0.031 0.000 0.000 0.000 3/12000 990.0 0.048 0.045 0.030 0.000 0.000 0.000 3/12000 1000.0 0.048 0.044 0.030 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:47:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|