----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:58:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 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 13.299947570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118707499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.425987310000000 Atomic positions (fractional): *1 K 0.67264590405187 0.00481154438466 0.94282105489275 39.098 2 K 0.82735409594813 0.99518845561534 0.44282105489275 39.098 3 K 0.32735409594812 0.50481154438466 0.05717894510725 39.098 4 K 0.17264590405187 0.49518845561534 0.55717894510725 39.098 5 K 0.32735409594812 0.99518845561534 0.05717894510725 39.098 6 K 0.17264590405187 0.00481154438466 0.55717894510725 39.098 7 K 0.67264590405187 0.49518845561534 0.94282105489275 39.098 8 K 0.82735409594813 0.50481154438466 0.44282105489275 39.098 *9 Br 0.50712039120250 0.25000000000000 0.07019784551060 79.904 *10 Br 0.92288343171666 0.45359775119268 0.83074087538074 79.904 11 Br 0.57711656828334 0.54640224880732 0.33074087538074 79.904 12 Br 0.07711656828334 0.95359775119268 0.16925912461926 79.904 13 Br 0.99287960879750 0.75000000000000 0.57019784551060 79.904 *14 Br 0.79208714280174 0.25000000000000 0.16282549629371 79.904 15 Br 0.00712039120250 0.25000000000000 0.42980215448940 79.904 16 Br 0.49287960879750 0.75000000000000 0.92980215448940 79.904 *17 Br 0.68305927448152 0.25000000000000 0.62784249030299 79.904 18 Br 0.70791285719826 0.75000000000000 0.66282549629371 79.904 19 Br 0.20791285719826 0.75000000000000 0.83717450370629 79.904 20 Br 0.29208714280174 0.25000000000000 0.33717450370629 79.904 21 Br 0.07711656828334 0.54640224880732 0.16925912461926 79.904 22 Br 0.81694072551848 0.75000000000000 0.12784249030299 79.904 23 Br 0.31694072551848 0.75000000000000 0.37215750969701 79.904 24 Br 0.18305927448152 0.25000000000000 0.87215750969701 79.904 25 Br 0.57711656828334 0.95359775119268 0.33074087538074 79.904 26 Br 0.92288343171666 0.04640224880732 0.83074087538074 79.904 27 Br 0.42288343171666 0.45359775119268 0.66925912461926 79.904 28 Br 0.42288343171666 0.04640224880732 0.66925912461926 79.904 *29 Pr 0.50673699307313 0.25000000000000 0.42024246276061 140.908 30 Pr 0.00673699307313 0.25000000000000 0.07975753723939 140.908 31 Pr 0.49326300692688 0.75000000000000 0.57975753723939 140.908 32 Pr 0.99326300692687 0.75000000000000 0.92024246276061 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.299947570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118707499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.425987310000000 Atomic positions (fractional): *1 K 0.67264590405187 0.00481154438466 0.94282105489275 39.098 > 1 2 K 0.82735409594813 0.99518845561534 0.44282105489275 39.098 > 2 3 K 0.32735409594812 0.50481154438466 0.05717894510725 39.098 > 3 4 K 0.17264590405187 0.49518845561534 0.55717894510725 39.098 > 4 5 K 0.32735409594812 0.99518845561534 0.05717894510725 39.098 > 5 6 K 0.17264590405187 0.00481154438466 0.55717894510725 39.098 > 6 7 K 0.67264590405187 0.49518845561534 0.94282105489275 39.098 > 7 8 K 0.82735409594813 0.50481154438466 0.44282105489275 39.098 > 8 *9 Br 0.50712039120250 0.25000000000000 0.07019784551060 79.904 > 9 *10 Br 0.92288343171666 0.45359775119268 0.83074087538074 79.904 > 10 11 Br 0.57711656828334 0.54640224880732 0.33074087538074 79.904 > 11 12 Br 0.07711656828334 0.95359775119268 0.16925912461926 79.904 > 12 13 Br 0.99287960879750 0.75000000000000 0.57019784551060 79.904 > 13 *14 Br 0.79208714280174 0.25000000000000 0.16282549629371 79.904 > 14 15 Br 0.00712039120250 0.25000000000000 0.42980215448940 79.904 > 15 16 Br 0.49287960879750 0.75000000000000 0.92980215448940 79.904 > 16 *17 Br 0.68305927448152 0.25000000000000 0.62784249030299 79.904 > 17 18 Br 0.70791285719826 0.75000000000000 0.66282549629371 79.904 > 18 19 Br 0.20791285719826 0.75000000000000 0.83717450370629 79.904 > 19 20 Br 0.29208714280174 0.25000000000000 0.33717450370629 79.904 > 20 21 Br 0.07711656828334 0.54640224880732 0.16925912461926 79.904 > 21 22 Br 0.81694072551848 0.75000000000000 0.12784249030299 79.904 > 22 23 Br 0.31694072551848 0.75000000000000 0.37215750969701 79.904 > 23 24 Br 0.18305927448152 0.25000000000000 0.87215750969701 79.904 > 24 25 Br 0.57711656828334 0.95359775119268 0.33074087538074 79.904 > 25 26 Br 0.92288343171666 0.04640224880732 0.83074087538074 79.904 > 26 27 Br 0.42288343171666 0.45359775119268 0.66925912461926 79.904 > 27 28 Br 0.42288343171666 0.04640224880732 0.66925912461926 79.904 > 28 *29 Pr 0.50673699307313 0.25000000000000 0.42024246276061 140.908 > 29 30 Pr 0.00673699307313 0.25000000000000 0.07975753723939 140.908 > 30 31 Pr 0.49326300692688 0.75000000000000 0.57975753723939 140.908 > 31 32 Pr 0.99326300692687 0.75000000000000 0.92024246276061 140.908 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.299947570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.237414999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.851974620000000 Atomic positions (fractional): *1 K 0.67264590405187 0.00240577219233 0.47141052744638 39.098 > 1 2 K 0.67264590405187 0.50240577219233 0.47141052744638 39.098 > 1 3 K 0.67264590405187 0.00240577219233 0.97141052744638 39.098 > 1 4 K 0.67264590405187 0.50240577219233 0.97141052744638 39.098 > 1 5 K 0.82735409594813 0.49759422780767 0.22141052744638 39.098 > 2 6 K 0.82735409594813 0.99759422780767 0.22141052744638 39.098 > 2 7 K 0.82735409594813 0.49759422780767 0.72141052744638 39.098 > 2 8 K 0.82735409594813 0.99759422780767 0.72141052744638 39.098 > 2 9 K 0.32735409594812 0.25240577219233 0.02858947255362 39.098 > 3 10 K 0.32735409594812 0.75240577219233 0.02858947255362 39.098 > 3 11 K 0.32735409594812 0.25240577219233 0.52858947255362 39.098 > 3 12 K 0.32735409594812 0.75240577219233 0.52858947255362 39.098 > 3 13 K 0.17264590405187 0.24759422780767 0.27858947255362 39.098 > 4 14 K 0.17264590405187 0.74759422780767 0.27858947255362 39.098 > 4 15 K 0.17264590405187 0.24759422780767 0.77858947255362 39.098 > 4 16 K 0.17264590405187 0.74759422780767 0.77858947255362 39.098 > 4 17 K 0.32735409594812 0.49759422780767 0.02858947255362 39.098 > 5 18 K 0.32735409594812 0.99759422780767 0.02858947255362 39.098 > 5 19 K 0.32735409594812 0.49759422780767 0.52858947255362 39.098 > 5 20 K 0.32735409594812 0.99759422780767 0.52858947255362 39.098 > 5 21 K 0.17264590405187 0.00240577219233 0.27858947255362 39.098 > 6 22 K 0.17264590405187 0.50240577219233 0.27858947255362 39.098 > 6 23 K 0.17264590405187 0.00240577219233 0.77858947255362 39.098 > 6 24 K 0.17264590405187 0.50240577219233 0.77858947255362 39.098 > 6 25 K 0.67264590405187 0.24759422780767 0.47141052744638 39.098 > 7 26 K 0.67264590405187 0.74759422780767 0.47141052744638 39.098 > 7 27 K 0.67264590405187 0.24759422780767 0.97141052744638 39.098 > 7 28 K 0.67264590405187 0.74759422780767 0.97141052744638 39.098 > 7 29 K 0.82735409594813 0.25240577219233 0.22141052744638 39.098 > 8 30 K 0.82735409594813 0.75240577219233 0.22141052744638 39.098 > 8 31 K 0.82735409594813 0.25240577219233 0.72141052744638 39.098 > 8 32 K 0.82735409594813 0.75240577219233 0.72141052744638 39.098 > 8 *33 Br 0.50712039120250 0.12500000000000 0.03509892275530 79.904 > 9 34 Br 0.50712039120250 0.62500000000000 0.03509892275530 79.904 > 9 35 Br 0.50712039120250 0.12500000000000 0.53509892275530 79.904 > 9 36 Br 0.50712039120250 0.62500000000000 0.53509892275530 79.904 > 9 *37 Br 0.92288343171666 0.22679887559634 0.41537043769037 79.904 > 10 38 Br 0.92288343171666 0.72679887559634 0.41537043769037 79.904 > 10 39 Br 0.92288343171666 0.22679887559634 0.91537043769037 79.904 > 10 40 Br 0.92288343171666 0.72679887559634 0.91537043769037 79.904 > 10 41 Br 0.57711656828334 0.27320112440366 0.16537043769037 79.904 > 11 42 Br 0.57711656828334 0.77320112440366 0.16537043769037 79.904 > 11 43 Br 0.57711656828334 0.27320112440366 0.66537043769037 79.904 > 11 44 Br 0.57711656828334 0.77320112440366 0.66537043769037 79.904 > 11 45 Br 0.07711656828334 0.47679887559634 0.08462956230963 79.904 > 12 46 Br 0.07711656828334 0.97679887559634 0.08462956230963 79.904 > 12 47 Br 0.07711656828334 0.47679887559634 0.58462956230963 79.904 > 12 48 Br 0.07711656828334 0.97679887559634 0.58462956230963 79.904 > 12 49 Br 0.99287960879750 0.37500000000000 0.28509892275530 79.904 > 13 50 Br 0.99287960879750 0.87500000000000 0.28509892275530 79.904 > 13 51 Br 0.99287960879750 0.37500000000000 0.78509892275530 79.904 > 13 52 Br 0.99287960879750 0.87500000000000 0.78509892275530 79.904 > 13 *53 Br 0.79208714280174 0.12500000000000 0.08141274814686 79.904 > 14 54 Br 0.79208714280174 0.62500000000000 0.08141274814686 79.904 > 14 55 Br 0.79208714280174 0.12500000000000 0.58141274814686 79.904 > 14 56 Br 0.79208714280174 0.62500000000000 0.58141274814686 79.904 > 14 57 Br 0.00712039120250 0.12500000000000 0.21490107724470 79.904 > 15 58 Br 0.00712039120250 0.62500000000000 0.21490107724470 79.904 > 15 59 Br 0.00712039120250 0.12500000000000 0.71490107724470 79.904 > 15 60 Br 0.00712039120250 0.62500000000000 0.71490107724470 79.904 > 15 61 Br 0.49287960879750 0.37500000000000 0.46490107724470 79.904 > 16 62 Br 0.49287960879750 0.87500000000000 0.46490107724470 79.904 > 16 63 Br 0.49287960879750 0.37500000000000 0.96490107724470 79.904 > 16 64 Br 0.49287960879750 0.87500000000000 0.96490107724470 79.904 > 16 *65 Br 0.68305927448152 0.12500000000000 0.31392124515149 79.904 > 17 66 Br 0.68305927448152 0.62500000000000 0.31392124515149 79.904 > 17 67 Br 0.68305927448152 0.12500000000000 0.81392124515149 79.904 > 17 68 Br 0.68305927448152 0.62500000000000 0.81392124515149 79.904 > 17 69 Br 0.70791285719826 0.37500000000000 0.33141274814686 79.904 > 18 70 Br 0.70791285719826 0.87500000000000 0.33141274814686 79.904 > 18 71 Br 0.70791285719826 0.37500000000000 0.83141274814686 79.904 > 18 72 Br 0.70791285719826 0.87500000000000 0.83141274814686 79.904 > 18 73 Br 0.20791285719826 0.37500000000000 0.41858725185314 79.904 > 19 74 Br 0.20791285719826 0.87500000000000 0.41858725185314 79.904 > 19 75 Br 0.20791285719826 0.37500000000000 0.91858725185314 79.904 > 19 76 Br 0.20791285719826 0.87500000000000 0.91858725185314 79.904 > 19 77 Br 0.29208714280174 0.12500000000000 0.16858725185314 79.904 > 20 78 Br 0.29208714280174 0.62500000000000 0.16858725185314 79.904 > 20 79 Br 0.29208714280174 0.12500000000000 0.66858725185314 79.904 > 20 80 Br 0.29208714280174 0.62500000000000 0.66858725185314 79.904 > 20 81 Br 0.07711656828334 0.27320112440366 0.08462956230963 79.904 > 21 82 Br 0.07711656828334 0.77320112440366 0.08462956230963 79.904 > 21 83 Br 0.07711656828334 0.27320112440366 0.58462956230963 79.904 > 21 84 Br 0.07711656828334 0.77320112440366 0.58462956230963 79.904 > 21 85 Br 0.81694072551848 0.37500000000000 0.06392124515149 79.904 > 22 86 Br 0.81694072551848 0.87500000000000 0.06392124515149 79.904 > 22 87 Br 0.81694072551848 0.37500000000000 0.56392124515149 79.904 > 22 88 Br 0.81694072551848 0.87500000000000 0.56392124515149 79.904 > 22 89 Br 0.31694072551848 0.37500000000000 0.18607875484851 79.904 > 23 90 Br 0.31694072551848 0.87500000000000 0.18607875484851 79.904 > 23 91 Br 0.31694072551848 0.37500000000000 0.68607875484851 79.904 > 23 92 Br 0.31694072551848 0.87500000000000 0.68607875484851 79.904 > 23 93 Br 0.18305927448152 0.12500000000000 0.43607875484851 79.904 > 24 94 Br 0.18305927448152 0.62500000000000 0.43607875484851 79.904 > 24 95 Br 0.18305927448152 0.12500000000000 0.93607875484851 79.904 > 24 96 Br 0.18305927448152 0.62500000000000 0.93607875484851 79.904 > 24 97 Br 0.57711656828334 0.47679887559634 0.16537043769037 79.904 > 25 98 Br 0.57711656828334 0.97679887559634 0.16537043769037 79.904 > 25 99 Br 0.57711656828334 0.47679887559634 0.66537043769037 79.904 > 25 100 Br 0.57711656828334 0.97679887559634 0.66537043769037 79.904 > 25 101 Br 0.92288343171666 0.02320112440366 0.41537043769037 79.904 > 26 102 Br 0.92288343171666 0.52320112440366 0.41537043769037 79.904 > 26 103 Br 0.92288343171666 0.02320112440366 0.91537043769037 79.904 > 26 104 Br 0.92288343171666 0.52320112440366 0.91537043769037 79.904 > 26 105 Br 0.42288343171666 0.22679887559634 0.33462956230963 79.904 > 27 106 Br 0.42288343171666 0.72679887559634 0.33462956230963 79.904 > 27 107 Br 0.42288343171666 0.22679887559634 0.83462956230963 79.904 > 27 108 Br 0.42288343171666 0.72679887559634 0.83462956230963 79.904 > 27 109 Br 0.42288343171666 0.02320112440366 0.33462956230963 79.904 > 28 110 Br 0.42288343171666 0.52320112440366 0.33462956230963 79.904 > 28 111 Br 0.42288343171666 0.02320112440366 0.83462956230963 79.904 > 28 112 Br 0.42288343171666 0.52320112440366 0.83462956230963 79.904 > 28 *113 Pr 0.50673699307313 0.12500000000000 0.21012123138031 140.908 > 29 114 Pr 0.50673699307313 0.62500000000000 0.21012123138031 140.908 > 29 115 Pr 0.50673699307313 0.12500000000000 0.71012123138031 140.908 > 29 116 Pr 0.50673699307313 0.62500000000000 0.71012123138031 140.908 > 29 117 Pr 0.00673699307313 0.12500000000000 0.03987876861969 140.908 > 30 118 Pr 0.00673699307313 0.62500000000000 0.03987876861969 140.908 > 30 119 Pr 0.00673699307313 0.12500000000000 0.53987876861969 140.908 > 30 120 Pr 0.00673699307313 0.62500000000000 0.53987876861969 140.908 > 30 121 Pr 0.49326300692688 0.37500000000000 0.28987876861969 140.908 > 31 122 Pr 0.49326300692688 0.87500000000000 0.28987876861969 140.908 > 31 123 Pr 0.49326300692688 0.37500000000000 0.78987876861969 140.908 > 31 124 Pr 0.49326300692688 0.87500000000000 0.78987876861969 140.908 > 31 125 Pr 0.99326300692687 0.37500000000000 0.46012123138031 140.908 > 32 126 Pr 0.99326300692687 0.87500000000000 0.46012123138031 140.908 > 32 127 Pr 0.99326300692687 0.37500000000000 0.96012123138031 140.908 > 32 128 Pr 0.99326300692687 0.87500000000000 0.96012123138031 140.908 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4161817 0.0000000 0.0000000 0.0000000 3.6107226 0.0000000 0.0000000 0.0000000 3.4655040 -------------------------- Born effective charges -------------------------- 1 K 1.2921802 0.0336445 0.0949930 -0.0069130 1.2212813 0.0487834 -0.0018368 0.1308645 1.2577789 2 K 1.2921802 0.0336445 -0.0949930 -0.0069130 1.2212813 -0.0487834 0.0018368 -0.1308645 1.2577789 3 K 1.2921802 -0.0336445 0.0949930 0.0069130 1.2212813 -0.0487834 -0.0018368 -0.1308645 1.2577789 4 K 1.2921802 -0.0336445 -0.0949930 0.0069130 1.2212813 0.0487834 0.0018368 0.1308645 1.2577789 5 K 1.2921802 0.0336445 0.0949930 -0.0069130 1.2212813 0.0487834 -0.0018368 0.1308645 1.2577789 6 K 1.2921802 0.0336445 -0.0949930 -0.0069130 1.2212813 -0.0487834 0.0018368 -0.1308645 1.2577789 7 K 1.2921802 -0.0336445 0.0949930 0.0069130 1.2212813 -0.0487834 -0.0018368 -0.1308645 1.2577789 8 K 1.2921802 -0.0336445 -0.0949930 0.0069130 1.2212813 0.0487834 0.0018368 0.1308645 1.2577789 9 Br -0.9463994 0.0000000 0.0659898 0.0000000 -0.9824053 0.0000000 0.0597070 0.0000000 -1.6820128 10 Br -0.8672087 -0.0281387 -0.2349419 -0.0436153 -1.8100401 0.2672760 -0.2463004 0.2185701 -1.0116306 11 Br -0.8672087 -0.0281387 0.2349419 -0.0436153 -1.8100401 -0.2672760 0.2463004 -0.2185701 -1.0116306 12 Br -0.8672087 0.0281387 -0.2349419 0.0436153 -1.8100401 -0.2672760 -0.2463004 -0.2185701 -1.0116306 13 Br -0.9463994 0.0000000 -0.0659898 0.0000000 -0.9824053 0.0000000 -0.0597070 0.0000000 -1.6820128 14 Br -1.7744497 0.0000000 0.2056874 0.0000000 -0.9487339 0.0000000 0.3328885 0.0000000 -0.9485929 15 Br -0.9463994 0.0000000 -0.0659898 0.0000000 -0.9824053 0.0000000 -0.0597070 0.0000000 -1.6820128 16 Br -0.9463994 0.0000000 0.0659898 0.0000000 -0.9824053 0.0000000 0.0597070 0.0000000 -1.6820128 17 Br -1.4572578 0.0000000 -0.4651681 0.0000000 -0.9840977 0.0000000 -0.4214199 0.0000000 -1.2423861 18 Br -1.7744497 0.0000000 -0.2056874 0.0000000 -0.9487339 0.0000000 -0.3328885 0.0000000 -0.9485929 19 Br -1.7744497 0.0000000 0.2056874 0.0000000 -0.9487339 0.0000000 0.3328885 0.0000000 -0.9485929 20 Br -1.7744497 0.0000000 -0.2056874 0.0000000 -0.9487339 0.0000000 -0.3328885 0.0000000 -0.9485929 21 Br -0.8672087 -0.0281387 -0.2349419 -0.0436153 -1.8100401 0.2672760 -0.2463004 0.2185701 -1.0116306 22 Br -1.4572578 0.0000000 0.4651681 0.0000000 -0.9840977 0.0000000 0.4214199 0.0000000 -1.2423861 23 Br -1.4572578 0.0000000 -0.4651681 0.0000000 -0.9840977 0.0000000 -0.4214199 0.0000000 -1.2423861 24 Br -1.4572578 0.0000000 0.4651681 0.0000000 -0.9840977 0.0000000 0.4214199 0.0000000 -1.2423861 25 Br -0.8672087 0.0281387 0.2349419 0.0436153 -1.8100401 0.2672760 0.2463004 0.2185701 -1.0116306 26 Br -0.8672087 0.0281387 -0.2349419 0.0436153 -1.8100401 -0.2672760 -0.2463004 -0.2185701 -1.0116306 27 Br -0.8672087 -0.0281387 0.2349419 -0.0436153 -1.8100401 -0.2672760 0.2463004 -0.2185701 -1.0116306 28 Br -0.8672087 0.0281387 0.2349419 0.0436153 -1.8100401 0.2672760 0.2463004 0.2185701 -1.0116306 29 Pr 3.3281639 0.0000000 0.2237993 0.0000000 4.0927545 0.0000000 0.3007148 0.0000000 3.3806952 30 Pr 3.3281639 0.0000000 -0.2237993 0.0000000 4.0927545 0.0000000 -0.3007148 0.0000000 3.3806952 31 Pr 3.3281639 0.0000000 0.2237993 0.0000000 4.0927545 0.0000000 0.3007148 0.0000000 3.3806952 32 Pr 3.3281639 0.0000000 -0.2237993 0.0000000 4.0927545 0.0000000 -0.3007148 0.0000000 3.3806952 ---------------------------------------------------------------------------- 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: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.918 Solver_block: 200 / 480 - Time: 0.748 Solver_block: 300 / 480 - Time: 0.745 Solver_block: 400 / 480 - Time: 0.748 Solver_block: 480 / 480 - Time: 0.628 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.879 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 2456 Number of blocks in projector: 2456 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:58:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:58:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.299947570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118707499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.425987310000000 Atomic positions (fractional): 1 K 0.67264590405187 0.00481154438466 0.94282105489275 39.098 2 K 0.82735409594813 0.99518845561534 0.44282105489275 39.098 3 K 0.32735409594812 0.50481154438466 0.05717894510725 39.098 4 K 0.17264590405187 0.49518845561534 0.55717894510725 39.098 5 K 0.32735409594812 0.99518845561534 0.05717894510725 39.098 6 K 0.17264590405187 0.00481154438466 0.55717894510725 39.098 7 K 0.67264590405187 0.49518845561534 0.94282105489275 39.098 8 K 0.82735409594813 0.50481154438466 0.44282105489275 39.098 9 Br 0.50712039120250 0.25000000000000 0.07019784551060 79.904 10 Br 0.92288343171666 0.45359775119268 0.83074087538074 79.904 11 Br 0.57711656828334 0.54640224880732 0.33074087538074 79.904 12 Br 0.07711656828334 0.95359775119268 0.16925912461926 79.904 13 Br 0.99287960879750 0.75000000000000 0.57019784551060 79.904 14 Br 0.79208714280174 0.25000000000000 0.16282549629371 79.904 15 Br 0.00712039120250 0.25000000000000 0.42980215448940 79.904 16 Br 0.49287960879750 0.75000000000000 0.92980215448940 79.904 17 Br 0.68305927448152 0.25000000000000 0.62784249030299 79.904 18 Br 0.70791285719826 0.75000000000000 0.66282549629371 79.904 19 Br 0.20791285719826 0.75000000000000 0.83717450370629 79.904 20 Br 0.29208714280174 0.25000000000000 0.33717450370629 79.904 21 Br 0.07711656828334 0.54640224880732 0.16925912461926 79.904 22 Br 0.81694072551848 0.75000000000000 0.12784249030299 79.904 23 Br 0.31694072551848 0.75000000000000 0.37215750969701 79.904 24 Br 0.18305927448152 0.25000000000000 0.87215750969701 79.904 25 Br 0.57711656828334 0.95359775119268 0.33074087538074 79.904 26 Br 0.92288343171666 0.04640224880732 0.83074087538074 79.904 27 Br 0.42288343171666 0.45359775119268 0.66925912461926 79.904 28 Br 0.42288343171666 0.04640224880732 0.66925912461926 79.904 29 Pr 0.50673699307313 0.25000000000000 0.42024246276061 140.908 30 Pr 0.00673699307313 0.25000000000000 0.07975753723939 140.908 31 Pr 0.49326300692688 0.75000000000000 0.57975753723939 140.908 32 Pr 0.99326300692687 0.75000000000000 0.92024246276061 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.299947570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.237414999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.851974620000000 Atomic positions (fractional): 1 K 0.67264590405187 0.00240577219233 0.47141052744638 39.098 > 1 2 K 0.67264590405187 0.50240577219233 0.47141052744638 39.098 > 1 3 K 0.67264590405187 0.00240577219233 0.97141052744638 39.098 > 1 4 K 0.67264590405187 0.50240577219233 0.97141052744638 39.098 > 1 5 K 0.82735409594813 0.49759422780767 0.22141052744638 39.098 > 5 6 K 0.82735409594813 0.99759422780767 0.22141052744638 39.098 > 5 7 K 0.82735409594813 0.49759422780767 0.72141052744638 39.098 > 5 8 K 0.82735409594813 0.99759422780767 0.72141052744638 39.098 > 5 9 K 0.32735409594812 0.25240577219233 0.02858947255362 39.098 > 9 10 K 0.32735409594812 0.75240577219233 0.02858947255362 39.098 > 9 11 K 0.32735409594812 0.25240577219233 0.52858947255362 39.098 > 9 12 K 0.32735409594812 0.75240577219233 0.52858947255362 39.098 > 9 13 K 0.17264590405187 0.24759422780767 0.27858947255362 39.098 > 13 14 K 0.17264590405187 0.74759422780767 0.27858947255362 39.098 > 13 15 K 0.17264590405187 0.24759422780767 0.77858947255362 39.098 > 13 16 K 0.17264590405187 0.74759422780767 0.77858947255362 39.098 > 13 17 K 0.32735409594812 0.49759422780767 0.02858947255362 39.098 > 17 18 K 0.32735409594812 0.99759422780767 0.02858947255362 39.098 > 17 19 K 0.32735409594812 0.49759422780767 0.52858947255362 39.098 > 17 20 K 0.32735409594812 0.99759422780767 0.52858947255362 39.098 > 17 21 K 0.17264590405187 0.00240577219233 0.27858947255362 39.098 > 21 22 K 0.17264590405187 0.50240577219233 0.27858947255362 39.098 > 21 23 K 0.17264590405187 0.00240577219233 0.77858947255362 39.098 > 21 24 K 0.17264590405187 0.50240577219233 0.77858947255362 39.098 > 21 25 K 0.67264590405187 0.24759422780767 0.47141052744638 39.098 > 25 26 K 0.67264590405187 0.74759422780767 0.47141052744638 39.098 > 25 27 K 0.67264590405187 0.24759422780767 0.97141052744638 39.098 > 25 28 K 0.67264590405187 0.74759422780767 0.97141052744638 39.098 > 25 29 K 0.82735409594813 0.25240577219233 0.22141052744638 39.098 > 29 30 K 0.82735409594813 0.75240577219233 0.22141052744638 39.098 > 29 31 K 0.82735409594813 0.25240577219233 0.72141052744638 39.098 > 29 32 K 0.82735409594813 0.75240577219233 0.72141052744638 39.098 > 29 33 Br 0.50712039120250 0.12500000000000 0.03509892275530 79.904 > 33 34 Br 0.50712039120250 0.62500000000000 0.03509892275530 79.904 > 33 35 Br 0.50712039120250 0.12500000000000 0.53509892275530 79.904 > 33 36 Br 0.50712039120250 0.62500000000000 0.53509892275530 79.904 > 33 37 Br 0.92288343171666 0.22679887559634 0.41537043769037 79.904 > 37 38 Br 0.92288343171666 0.72679887559634 0.41537043769037 79.904 > 37 39 Br 0.92288343171666 0.22679887559634 0.91537043769037 79.904 > 37 40 Br 0.92288343171666 0.72679887559634 0.91537043769037 79.904 > 37 41 Br 0.57711656828334 0.27320112440366 0.16537043769037 79.904 > 41 42 Br 0.57711656828334 0.77320112440366 0.16537043769037 79.904 > 41 43 Br 0.57711656828334 0.27320112440366 0.66537043769037 79.904 > 41 44 Br 0.57711656828334 0.77320112440366 0.66537043769037 79.904 > 41 45 Br 0.07711656828334 0.47679887559634 0.08462956230963 79.904 > 45 46 Br 0.07711656828334 0.97679887559634 0.08462956230963 79.904 > 45 47 Br 0.07711656828334 0.47679887559634 0.58462956230963 79.904 > 45 48 Br 0.07711656828334 0.97679887559634 0.58462956230963 79.904 > 45 49 Br 0.99287960879750 0.37500000000000 0.28509892275530 79.904 > 49 50 Br 0.99287960879750 0.87500000000000 0.28509892275530 79.904 > 49 51 Br 0.99287960879750 0.37500000000000 0.78509892275530 79.904 > 49 52 Br 0.99287960879750 0.87500000000000 0.78509892275530 79.904 > 49 53 Br 0.79208714280174 0.12500000000000 0.08141274814686 79.904 > 53 54 Br 0.79208714280174 0.62500000000000 0.08141274814686 79.904 > 53 55 Br 0.79208714280174 0.12500000000000 0.58141274814686 79.904 > 53 56 Br 0.79208714280174 0.62500000000000 0.58141274814686 79.904 > 53 57 Br 0.00712039120250 0.12500000000000 0.21490107724470 79.904 > 57 58 Br 0.00712039120250 0.62500000000000 0.21490107724470 79.904 > 57 59 Br 0.00712039120250 0.12500000000000 0.71490107724470 79.904 > 57 60 Br 0.00712039120250 0.62500000000000 0.71490107724470 79.904 > 57 61 Br 0.49287960879750 0.37500000000000 0.46490107724470 79.904 > 61 62 Br 0.49287960879750 0.87500000000000 0.46490107724470 79.904 > 61 63 Br 0.49287960879750 0.37500000000000 0.96490107724470 79.904 > 61 64 Br 0.49287960879750 0.87500000000000 0.96490107724470 79.904 > 61 65 Br 0.68305927448152 0.12500000000000 0.31392124515149 79.904 > 65 66 Br 0.68305927448152 0.62500000000000 0.31392124515149 79.904 > 65 67 Br 0.68305927448152 0.12500000000000 0.81392124515149 79.904 > 65 68 Br 0.68305927448152 0.62500000000000 0.81392124515149 79.904 > 65 69 Br 0.70791285719826 0.37500000000000 0.33141274814686 79.904 > 69 70 Br 0.70791285719826 0.87500000000000 0.33141274814686 79.904 > 69 71 Br 0.70791285719826 0.37500000000000 0.83141274814686 79.904 > 69 72 Br 0.70791285719826 0.87500000000000 0.83141274814686 79.904 > 69 73 Br 0.20791285719826 0.37500000000000 0.41858725185314 79.904 > 73 74 Br 0.20791285719826 0.87500000000000 0.41858725185314 79.904 > 73 75 Br 0.20791285719826 0.37500000000000 0.91858725185314 79.904 > 73 76 Br 0.20791285719826 0.87500000000000 0.91858725185314 79.904 > 73 77 Br 0.29208714280174 0.12500000000000 0.16858725185314 79.904 > 77 78 Br 0.29208714280174 0.62500000000000 0.16858725185314 79.904 > 77 79 Br 0.29208714280174 0.12500000000000 0.66858725185314 79.904 > 77 80 Br 0.29208714280174 0.62500000000000 0.66858725185314 79.904 > 77 81 Br 0.07711656828334 0.27320112440366 0.08462956230963 79.904 > 81 82 Br 0.07711656828334 0.77320112440366 0.08462956230963 79.904 > 81 83 Br 0.07711656828334 0.27320112440366 0.58462956230963 79.904 > 81 84 Br 0.07711656828334 0.77320112440366 0.58462956230963 79.904 > 81 85 Br 0.81694072551848 0.37500000000000 0.06392124515149 79.904 > 85 86 Br 0.81694072551848 0.87500000000000 0.06392124515149 79.904 > 85 87 Br 0.81694072551848 0.37500000000000 0.56392124515149 79.904 > 85 88 Br 0.81694072551848 0.87500000000000 0.56392124515149 79.904 > 85 89 Br 0.31694072551848 0.37500000000000 0.18607875484851 79.904 > 89 90 Br 0.31694072551848 0.87500000000000 0.18607875484851 79.904 > 89 91 Br 0.31694072551848 0.37500000000000 0.68607875484851 79.904 > 89 92 Br 0.31694072551848 0.87500000000000 0.68607875484851 79.904 > 89 93 Br 0.18305927448152 0.12500000000000 0.43607875484851 79.904 > 93 94 Br 0.18305927448152 0.62500000000000 0.43607875484851 79.904 > 93 95 Br 0.18305927448152 0.12500000000000 0.93607875484851 79.904 > 93 96 Br 0.18305927448152 0.62500000000000 0.93607875484851 79.904 > 93 97 Br 0.57711656828334 0.47679887559634 0.16537043769037 79.904 > 97 98 Br 0.57711656828334 0.97679887559634 0.16537043769037 79.904 > 97 99 Br 0.57711656828334 0.47679887559634 0.66537043769037 79.904 > 97 100 Br 0.57711656828334 0.97679887559634 0.66537043769037 79.904 > 97 101 Br 0.92288343171666 0.02320112440366 0.41537043769037 79.904 > 101 102 Br 0.92288343171666 0.52320112440366 0.41537043769037 79.904 > 101 103 Br 0.92288343171666 0.02320112440366 0.91537043769037 79.904 > 101 104 Br 0.92288343171666 0.52320112440366 0.91537043769037 79.904 > 101 105 Br 0.42288343171666 0.22679887559634 0.33462956230963 79.904 > 105 106 Br 0.42288343171666 0.72679887559634 0.33462956230963 79.904 > 105 107 Br 0.42288343171666 0.22679887559634 0.83462956230963 79.904 > 105 108 Br 0.42288343171666 0.72679887559634 0.83462956230963 79.904 > 105 109 Br 0.42288343171666 0.02320112440366 0.33462956230963 79.904 > 109 110 Br 0.42288343171666 0.52320112440366 0.33462956230963 79.904 > 109 111 Br 0.42288343171666 0.02320112440366 0.83462956230963 79.904 > 109 112 Br 0.42288343171666 0.52320112440366 0.83462956230963 79.904 > 109 113 Pr 0.50673699307313 0.12500000000000 0.21012123138031 140.908 > 113 114 Pr 0.50673699307313 0.62500000000000 0.21012123138031 140.908 > 113 115 Pr 0.50673699307313 0.12500000000000 0.71012123138031 140.908 > 113 116 Pr 0.50673699307313 0.62500000000000 0.71012123138031 140.908 > 113 117 Pr 0.00673699307313 0.12500000000000 0.03987876861969 140.908 > 117 118 Pr 0.00673699307313 0.62500000000000 0.03987876861969 140.908 > 117 119 Pr 0.00673699307313 0.12500000000000 0.53987876861969 140.908 > 117 120 Pr 0.00673699307313 0.62500000000000 0.53987876861969 140.908 > 117 121 Pr 0.49326300692688 0.37500000000000 0.28987876861969 140.908 > 121 122 Pr 0.49326300692688 0.87500000000000 0.28987876861969 140.908 > 121 123 Pr 0.49326300692688 0.37500000000000 0.78987876861969 140.908 > 121 124 Pr 0.49326300692688 0.87500000000000 0.78987876861969 140.908 > 121 125 Pr 0.99326300692687 0.37500000000000 0.46012123138031 140.908 > 125 126 Pr 0.99326300692687 0.87500000000000 0.46012123138031 140.908 > 125 127 Pr 0.99326300692687 0.37500000000000 0.96012123138031 140.908 > 125 128 Pr 0.99326300692687 0.87500000000000 0.96012123138031 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4161817 0.0000000 0.0000000 0.0000000 3.6107226 0.0000000 0.0000000 0.0000000 3.4655040 -------------------------- Born effective charges -------------------------- 1 K 1.2921802 0.0336445 0.0949930 -0.0069130 1.2212813 0.0487834 -0.0018368 0.1308645 1.2577789 2 K 1.2921802 0.0336445 -0.0949930 -0.0069130 1.2212813 -0.0487834 0.0018368 -0.1308645 1.2577789 3 K 1.2921802 -0.0336445 0.0949930 0.0069130 1.2212813 -0.0487834 -0.0018368 -0.1308645 1.2577789 4 K 1.2921802 -0.0336445 -0.0949930 0.0069130 1.2212813 0.0487834 0.0018368 0.1308645 1.2577789 5 K 1.2921802 0.0336445 0.0949930 -0.0069130 1.2212813 0.0487834 -0.0018368 0.1308645 1.2577789 6 K 1.2921802 0.0336445 -0.0949930 -0.0069130 1.2212813 -0.0487834 0.0018368 -0.1308645 1.2577789 7 K 1.2921802 -0.0336445 0.0949930 0.0069130 1.2212813 -0.0487834 -0.0018368 -0.1308645 1.2577789 8 K 1.2921802 -0.0336445 -0.0949930 0.0069130 1.2212813 0.0487834 0.0018368 0.1308645 1.2577789 9 Br -0.9463994 0.0000000 0.0659898 0.0000000 -0.9824053 0.0000000 0.0597070 0.0000000 -1.6820128 10 Br -0.8672087 -0.0281387 -0.2349419 -0.0436153 -1.8100401 0.2672760 -0.2463004 0.2185701 -1.0116306 11 Br -0.8672087 -0.0281387 0.2349419 -0.0436153 -1.8100401 -0.2672760 0.2463004 -0.2185701 -1.0116306 12 Br -0.8672087 0.0281387 -0.2349419 0.0436153 -1.8100401 -0.2672760 -0.2463004 -0.2185701 -1.0116306 13 Br -0.9463994 0.0000000 -0.0659898 0.0000000 -0.9824053 0.0000000 -0.0597070 0.0000000 -1.6820128 14 Br -1.7744497 0.0000000 0.2056874 0.0000000 -0.9487339 0.0000000 0.3328885 0.0000000 -0.9485929 15 Br -0.9463994 0.0000000 -0.0659898 0.0000000 -0.9824053 0.0000000 -0.0597070 0.0000000 -1.6820128 16 Br -0.9463994 0.0000000 0.0659898 0.0000000 -0.9824053 0.0000000 0.0597070 0.0000000 -1.6820128 17 Br -1.4572578 0.0000000 -0.4651681 0.0000000 -0.9840977 0.0000000 -0.4214199 0.0000000 -1.2423861 18 Br -1.7744497 0.0000000 -0.2056874 0.0000000 -0.9487339 0.0000000 -0.3328885 0.0000000 -0.9485929 19 Br -1.7744497 0.0000000 0.2056874 0.0000000 -0.9487339 0.0000000 0.3328885 0.0000000 -0.9485929 20 Br -1.7744497 0.0000000 -0.2056874 0.0000000 -0.9487339 0.0000000 -0.3328885 0.0000000 -0.9485929 21 Br -0.8672087 -0.0281387 -0.2349419 -0.0436153 -1.8100401 0.2672760 -0.2463004 0.2185701 -1.0116306 22 Br -1.4572578 0.0000000 0.4651681 0.0000000 -0.9840977 0.0000000 0.4214199 0.0000000 -1.2423861 23 Br -1.4572578 0.0000000 -0.4651681 0.0000000 -0.9840977 0.0000000 -0.4214199 0.0000000 -1.2423861 24 Br -1.4572578 0.0000000 0.4651681 0.0000000 -0.9840977 0.0000000 0.4214199 0.0000000 -1.2423861 25 Br -0.8672087 0.0281387 0.2349419 0.0436153 -1.8100401 0.2672760 0.2463004 0.2185701 -1.0116306 26 Br -0.8672087 0.0281387 -0.2349419 0.0436153 -1.8100401 -0.2672760 -0.2463004 -0.2185701 -1.0116306 27 Br -0.8672087 -0.0281387 0.2349419 -0.0436153 -1.8100401 -0.2672760 0.2463004 -0.2185701 -1.0116306 28 Br -0.8672087 0.0281387 0.2349419 0.0436153 -1.8100401 0.2672760 0.2463004 0.2185701 -1.0116306 29 Pr 3.3281639 0.0000000 0.2237993 0.0000000 4.0927545 0.0000000 0.3007148 0.0000000 3.3806952 30 Pr 3.3281639 0.0000000 -0.2237993 0.0000000 4.0927545 0.0000000 -0.3007148 0.0000000 3.3806952 31 Pr 3.3281639 0.0000000 0.2237993 0.0000000 4.0927545 0.0000000 0.3007148 0.0000000 3.3806952 32 Pr 3.3281639 0.0000000 -0.2237993 0.0000000 4.0927545 0.0000000 -0.3007148 0.0000000 3.3806952 ---------------------------------------------------------------------------- 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[ 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 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: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (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 2026-01-08 06:59:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:59:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.299947570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.118707499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.425987310000000 Atomic positions (fractional): 1 K 0.67264590405187 0.00481154438466 0.94282105489275 39.098 2 K 0.82735409594813 0.99518845561534 0.44282105489275 39.098 3 K 0.32735409594812 0.50481154438466 0.05717894510725 39.098 4 K 0.17264590405187 0.49518845561534 0.55717894510725 39.098 5 K 0.32735409594812 0.99518845561534 0.05717894510725 39.098 6 K 0.17264590405187 0.00481154438466 0.55717894510725 39.098 7 K 0.67264590405187 0.49518845561534 0.94282105489275 39.098 8 K 0.82735409594813 0.50481154438466 0.44282105489275 39.098 9 Br 0.50712039120250 0.25000000000000 0.07019784551060 79.904 10 Br 0.92288343171666 0.45359775119268 0.83074087538074 79.904 11 Br 0.57711656828334 0.54640224880732 0.33074087538074 79.904 12 Br 0.07711656828334 0.95359775119268 0.16925912461926 79.904 13 Br 0.99287960879750 0.75000000000000 0.57019784551060 79.904 14 Br 0.79208714280174 0.25000000000000 0.16282549629371 79.904 15 Br 0.00712039120250 0.25000000000000 0.42980215448940 79.904 16 Br 0.49287960879750 0.75000000000000 0.92980215448940 79.904 17 Br 0.68305927448152 0.25000000000000 0.62784249030299 79.904 18 Br 0.70791285719826 0.75000000000000 0.66282549629371 79.904 19 Br 0.20791285719826 0.75000000000000 0.83717450370629 79.904 20 Br 0.29208714280174 0.25000000000000 0.33717450370629 79.904 21 Br 0.07711656828334 0.54640224880732 0.16925912461926 79.904 22 Br 0.81694072551848 0.75000000000000 0.12784249030299 79.904 23 Br 0.31694072551848 0.75000000000000 0.37215750969701 79.904 24 Br 0.18305927448152 0.25000000000000 0.87215750969701 79.904 25 Br 0.57711656828334 0.95359775119268 0.33074087538074 79.904 26 Br 0.92288343171666 0.04640224880732 0.83074087538074 79.904 27 Br 0.42288343171666 0.45359775119268 0.66925912461926 79.904 28 Br 0.42288343171666 0.04640224880732 0.66925912461926 79.904 29 Pr 0.50673699307313 0.25000000000000 0.42024246276061 140.908 30 Pr 0.00673699307313 0.25000000000000 0.07975753723939 140.908 31 Pr 0.49326300692688 0.75000000000000 0.57975753723939 140.908 32 Pr 0.99326300692687 0.75000000000000 0.92024246276061 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.299947570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.237414999999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.851974620000000 Atomic positions (fractional): 1 K 0.67264590405187 0.00240577219233 0.47141052744638 39.098 > 1 2 K 0.67264590405187 0.50240577219233 0.47141052744638 39.098 > 1 3 K 0.67264590405187 0.00240577219233 0.97141052744638 39.098 > 1 4 K 0.67264590405187 0.50240577219233 0.97141052744638 39.098 > 1 5 K 0.82735409594813 0.49759422780767 0.22141052744638 39.098 > 5 6 K 0.82735409594813 0.99759422780767 0.22141052744638 39.098 > 5 7 K 0.82735409594813 0.49759422780767 0.72141052744638 39.098 > 5 8 K 0.82735409594813 0.99759422780767 0.72141052744638 39.098 > 5 9 K 0.32735409594812 0.25240577219233 0.02858947255362 39.098 > 9 10 K 0.32735409594812 0.75240577219233 0.02858947255362 39.098 > 9 11 K 0.32735409594812 0.25240577219233 0.52858947255362 39.098 > 9 12 K 0.32735409594812 0.75240577219233 0.52858947255362 39.098 > 9 13 K 0.17264590405187 0.24759422780767 0.27858947255362 39.098 > 13 14 K 0.17264590405187 0.74759422780767 0.27858947255362 39.098 > 13 15 K 0.17264590405187 0.24759422780767 0.77858947255362 39.098 > 13 16 K 0.17264590405187 0.74759422780767 0.77858947255362 39.098 > 13 17 K 0.32735409594812 0.49759422780767 0.02858947255362 39.098 > 17 18 K 0.32735409594812 0.99759422780767 0.02858947255362 39.098 > 17 19 K 0.32735409594812 0.49759422780767 0.52858947255362 39.098 > 17 20 K 0.32735409594812 0.99759422780767 0.52858947255362 39.098 > 17 21 K 0.17264590405187 0.00240577219233 0.27858947255362 39.098 > 21 22 K 0.17264590405187 0.50240577219233 0.27858947255362 39.098 > 21 23 K 0.17264590405187 0.00240577219233 0.77858947255362 39.098 > 21 24 K 0.17264590405187 0.50240577219233 0.77858947255362 39.098 > 21 25 K 0.67264590405187 0.24759422780767 0.47141052744638 39.098 > 25 26 K 0.67264590405187 0.74759422780767 0.47141052744638 39.098 > 25 27 K 0.67264590405187 0.24759422780767 0.97141052744638 39.098 > 25 28 K 0.67264590405187 0.74759422780767 0.97141052744638 39.098 > 25 29 K 0.82735409594813 0.25240577219233 0.22141052744638 39.098 > 29 30 K 0.82735409594813 0.75240577219233 0.22141052744638 39.098 > 29 31 K 0.82735409594813 0.25240577219233 0.72141052744638 39.098 > 29 32 K 0.82735409594813 0.75240577219233 0.72141052744638 39.098 > 29 33 Br 0.50712039120250 0.12500000000000 0.03509892275530 79.904 > 33 34 Br 0.50712039120250 0.62500000000000 0.03509892275530 79.904 > 33 35 Br 0.50712039120250 0.12500000000000 0.53509892275530 79.904 > 33 36 Br 0.50712039120250 0.62500000000000 0.53509892275530 79.904 > 33 37 Br 0.92288343171666 0.22679887559634 0.41537043769037 79.904 > 37 38 Br 0.92288343171666 0.72679887559634 0.41537043769037 79.904 > 37 39 Br 0.92288343171666 0.22679887559634 0.91537043769037 79.904 > 37 40 Br 0.92288343171666 0.72679887559634 0.91537043769037 79.904 > 37 41 Br 0.57711656828334 0.27320112440366 0.16537043769037 79.904 > 41 42 Br 0.57711656828334 0.77320112440366 0.16537043769037 79.904 > 41 43 Br 0.57711656828334 0.27320112440366 0.66537043769037 79.904 > 41 44 Br 0.57711656828334 0.77320112440366 0.66537043769037 79.904 > 41 45 Br 0.07711656828334 0.47679887559634 0.08462956230963 79.904 > 45 46 Br 0.07711656828334 0.97679887559634 0.08462956230963 79.904 > 45 47 Br 0.07711656828334 0.47679887559634 0.58462956230963 79.904 > 45 48 Br 0.07711656828334 0.97679887559634 0.58462956230963 79.904 > 45 49 Br 0.99287960879750 0.37500000000000 0.28509892275530 79.904 > 49 50 Br 0.99287960879750 0.87500000000000 0.28509892275530 79.904 > 49 51 Br 0.99287960879750 0.37500000000000 0.78509892275530 79.904 > 49 52 Br 0.99287960879750 0.87500000000000 0.78509892275530 79.904 > 49 53 Br 0.79208714280174 0.12500000000000 0.08141274814686 79.904 > 53 54 Br 0.79208714280174 0.62500000000000 0.08141274814686 79.904 > 53 55 Br 0.79208714280174 0.12500000000000 0.58141274814686 79.904 > 53 56 Br 0.79208714280174 0.62500000000000 0.58141274814686 79.904 > 53 57 Br 0.00712039120250 0.12500000000000 0.21490107724470 79.904 > 57 58 Br 0.00712039120250 0.62500000000000 0.21490107724470 79.904 > 57 59 Br 0.00712039120250 0.12500000000000 0.71490107724470 79.904 > 57 60 Br 0.00712039120250 0.62500000000000 0.71490107724470 79.904 > 57 61 Br 0.49287960879750 0.37500000000000 0.46490107724470 79.904 > 61 62 Br 0.49287960879750 0.87500000000000 0.46490107724470 79.904 > 61 63 Br 0.49287960879750 0.37500000000000 0.96490107724470 79.904 > 61 64 Br 0.49287960879750 0.87500000000000 0.96490107724470 79.904 > 61 65 Br 0.68305927448152 0.12500000000000 0.31392124515149 79.904 > 65 66 Br 0.68305927448152 0.62500000000000 0.31392124515149 79.904 > 65 67 Br 0.68305927448152 0.12500000000000 0.81392124515149 79.904 > 65 68 Br 0.68305927448152 0.62500000000000 0.81392124515149 79.904 > 65 69 Br 0.70791285719826 0.37500000000000 0.33141274814686 79.904 > 69 70 Br 0.70791285719826 0.87500000000000 0.33141274814686 79.904 > 69 71 Br 0.70791285719826 0.37500000000000 0.83141274814686 79.904 > 69 72 Br 0.70791285719826 0.87500000000000 0.83141274814686 79.904 > 69 73 Br 0.20791285719826 0.37500000000000 0.41858725185314 79.904 > 73 74 Br 0.20791285719826 0.87500000000000 0.41858725185314 79.904 > 73 75 Br 0.20791285719826 0.37500000000000 0.91858725185314 79.904 > 73 76 Br 0.20791285719826 0.87500000000000 0.91858725185314 79.904 > 73 77 Br 0.29208714280174 0.12500000000000 0.16858725185314 79.904 > 77 78 Br 0.29208714280174 0.62500000000000 0.16858725185314 79.904 > 77 79 Br 0.29208714280174 0.12500000000000 0.66858725185314 79.904 > 77 80 Br 0.29208714280174 0.62500000000000 0.66858725185314 79.904 > 77 81 Br 0.07711656828334 0.27320112440366 0.08462956230963 79.904 > 81 82 Br 0.07711656828334 0.77320112440366 0.08462956230963 79.904 > 81 83 Br 0.07711656828334 0.27320112440366 0.58462956230963 79.904 > 81 84 Br 0.07711656828334 0.77320112440366 0.58462956230963 79.904 > 81 85 Br 0.81694072551848 0.37500000000000 0.06392124515149 79.904 > 85 86 Br 0.81694072551848 0.87500000000000 0.06392124515149 79.904 > 85 87 Br 0.81694072551848 0.37500000000000 0.56392124515149 79.904 > 85 88 Br 0.81694072551848 0.87500000000000 0.56392124515149 79.904 > 85 89 Br 0.31694072551848 0.37500000000000 0.18607875484851 79.904 > 89 90 Br 0.31694072551848 0.87500000000000 0.18607875484851 79.904 > 89 91 Br 0.31694072551848 0.37500000000000 0.68607875484851 79.904 > 89 92 Br 0.31694072551848 0.87500000000000 0.68607875484851 79.904 > 89 93 Br 0.18305927448152 0.12500000000000 0.43607875484851 79.904 > 93 94 Br 0.18305927448152 0.62500000000000 0.43607875484851 79.904 > 93 95 Br 0.18305927448152 0.12500000000000 0.93607875484851 79.904 > 93 96 Br 0.18305927448152 0.62500000000000 0.93607875484851 79.904 > 93 97 Br 0.57711656828334 0.47679887559634 0.16537043769037 79.904 > 97 98 Br 0.57711656828334 0.97679887559634 0.16537043769037 79.904 > 97 99 Br 0.57711656828334 0.47679887559634 0.66537043769037 79.904 > 97 100 Br 0.57711656828334 0.97679887559634 0.66537043769037 79.904 > 97 101 Br 0.92288343171666 0.02320112440366 0.41537043769037 79.904 > 101 102 Br 0.92288343171666 0.52320112440366 0.41537043769037 79.904 > 101 103 Br 0.92288343171666 0.02320112440366 0.91537043769037 79.904 > 101 104 Br 0.92288343171666 0.52320112440366 0.91537043769037 79.904 > 101 105 Br 0.42288343171666 0.22679887559634 0.33462956230963 79.904 > 105 106 Br 0.42288343171666 0.72679887559634 0.33462956230963 79.904 > 105 107 Br 0.42288343171666 0.22679887559634 0.83462956230963 79.904 > 105 108 Br 0.42288343171666 0.72679887559634 0.83462956230963 79.904 > 105 109 Br 0.42288343171666 0.02320112440366 0.33462956230963 79.904 > 109 110 Br 0.42288343171666 0.52320112440366 0.33462956230963 79.904 > 109 111 Br 0.42288343171666 0.02320112440366 0.83462956230963 79.904 > 109 112 Br 0.42288343171666 0.52320112440366 0.83462956230963 79.904 > 109 113 Pr 0.50673699307313 0.12500000000000 0.21012123138031 140.908 > 113 114 Pr 0.50673699307313 0.62500000000000 0.21012123138031 140.908 > 113 115 Pr 0.50673699307313 0.12500000000000 0.71012123138031 140.908 > 113 116 Pr 0.50673699307313 0.62500000000000 0.71012123138031 140.908 > 113 117 Pr 0.00673699307313 0.12500000000000 0.03987876861969 140.908 > 117 118 Pr 0.00673699307313 0.62500000000000 0.03987876861969 140.908 > 117 119 Pr 0.00673699307313 0.12500000000000 0.53987876861969 140.908 > 117 120 Pr 0.00673699307313 0.62500000000000 0.53987876861969 140.908 > 117 121 Pr 0.49326300692688 0.37500000000000 0.28987876861969 140.908 > 121 122 Pr 0.49326300692688 0.87500000000000 0.28987876861969 140.908 > 121 123 Pr 0.49326300692688 0.37500000000000 0.78987876861969 140.908 > 121 124 Pr 0.49326300692688 0.87500000000000 0.78987876861969 140.908 > 121 125 Pr 0.99326300692687 0.37500000000000 0.46012123138031 140.908 > 125 126 Pr 0.99326300692687 0.87500000000000 0.46012123138031 140.908 > 125 127 Pr 0.99326300692687 0.37500000000000 0.96012123138031 140.908 > 125 128 Pr 0.99326300692687 0.87500000000000 0.96012123138031 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4161817 0.0000000 0.0000000 0.0000000 3.6107226 0.0000000 0.0000000 0.0000000 3.4655040 -------------------------- Born effective charges -------------------------- 1 K 1.2921802 0.0336445 0.0949930 -0.0069130 1.2212813 0.0487834 -0.0018368 0.1308645 1.2577789 2 K 1.2921802 0.0336445 -0.0949930 -0.0069130 1.2212813 -0.0487834 0.0018368 -0.1308645 1.2577789 3 K 1.2921802 -0.0336445 0.0949930 0.0069130 1.2212813 -0.0487834 -0.0018368 -0.1308645 1.2577789 4 K 1.2921802 -0.0336445 -0.0949930 0.0069130 1.2212813 0.0487834 0.0018368 0.1308645 1.2577789 5 K 1.2921802 0.0336445 0.0949930 -0.0069130 1.2212813 0.0487834 -0.0018368 0.1308645 1.2577789 6 K 1.2921802 0.0336445 -0.0949930 -0.0069130 1.2212813 -0.0487834 0.0018368 -0.1308645 1.2577789 7 K 1.2921802 -0.0336445 0.0949930 0.0069130 1.2212813 -0.0487834 -0.0018368 -0.1308645 1.2577789 8 K 1.2921802 -0.0336445 -0.0949930 0.0069130 1.2212813 0.0487834 0.0018368 0.1308645 1.2577789 9 Br -0.9463994 0.0000000 0.0659898 0.0000000 -0.9824053 0.0000000 0.0597070 0.0000000 -1.6820128 10 Br -0.8672087 -0.0281387 -0.2349419 -0.0436153 -1.8100401 0.2672760 -0.2463004 0.2185701 -1.0116306 11 Br -0.8672087 -0.0281387 0.2349419 -0.0436153 -1.8100401 -0.2672760 0.2463004 -0.2185701 -1.0116306 12 Br -0.8672087 0.0281387 -0.2349419 0.0436153 -1.8100401 -0.2672760 -0.2463004 -0.2185701 -1.0116306 13 Br -0.9463994 0.0000000 -0.0659898 0.0000000 -0.9824053 0.0000000 -0.0597070 0.0000000 -1.6820128 14 Br -1.7744497 0.0000000 0.2056874 0.0000000 -0.9487339 0.0000000 0.3328885 0.0000000 -0.9485929 15 Br -0.9463994 0.0000000 -0.0659898 0.0000000 -0.9824053 0.0000000 -0.0597070 0.0000000 -1.6820128 16 Br -0.9463994 0.0000000 0.0659898 0.0000000 -0.9824053 0.0000000 0.0597070 0.0000000 -1.6820128 17 Br -1.4572578 0.0000000 -0.4651681 0.0000000 -0.9840977 0.0000000 -0.4214199 0.0000000 -1.2423861 18 Br -1.7744497 0.0000000 -0.2056874 0.0000000 -0.9487339 0.0000000 -0.3328885 0.0000000 -0.9485929 19 Br -1.7744497 0.0000000 0.2056874 0.0000000 -0.9487339 0.0000000 0.3328885 0.0000000 -0.9485929 20 Br -1.7744497 0.0000000 -0.2056874 0.0000000 -0.9487339 0.0000000 -0.3328885 0.0000000 -0.9485929 21 Br -0.8672087 -0.0281387 -0.2349419 -0.0436153 -1.8100401 0.2672760 -0.2463004 0.2185701 -1.0116306 22 Br -1.4572578 0.0000000 0.4651681 0.0000000 -0.9840977 0.0000000 0.4214199 0.0000000 -1.2423861 23 Br -1.4572578 0.0000000 -0.4651681 0.0000000 -0.9840977 0.0000000 -0.4214199 0.0000000 -1.2423861 24 Br -1.4572578 0.0000000 0.4651681 0.0000000 -0.9840977 0.0000000 0.4214199 0.0000000 -1.2423861 25 Br -0.8672087 0.0281387 0.2349419 0.0436153 -1.8100401 0.2672760 0.2463004 0.2185701 -1.0116306 26 Br -0.8672087 0.0281387 -0.2349419 0.0436153 -1.8100401 -0.2672760 -0.2463004 -0.2185701 -1.0116306 27 Br -0.8672087 -0.0281387 0.2349419 -0.0436153 -1.8100401 -0.2672760 0.2463004 -0.2185701 -1.0116306 28 Br -0.8672087 0.0281387 0.2349419 0.0436153 -1.8100401 0.2672760 0.2463004 0.2185701 -1.0116306 29 Pr 3.3281639 0.0000000 0.2237993 0.0000000 4.0927545 0.0000000 0.3007148 0.0000000 3.3806952 30 Pr 3.3281639 0.0000000 -0.2237993 0.0000000 4.0927545 0.0000000 -0.3007148 0.0000000 3.3806952 31 Pr 3.3281639 0.0000000 0.2237993 0.0000000 4.0927545 0.0000000 0.3007148 0.0000000 3.3806952 32 Pr 3.3281639 0.0000000 -0.2237993 0.0000000 4.0927545 0.0000000 -0.3007148 0.0000000 3.3806952 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yzy) 0.00000001 (yzy) 0.00000001 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 6 ] 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: 303, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 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 0.867 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.661 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.853 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.295 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 12.253 0.000 0.000) 12.253 0.302 ( 15.773 0.000 0.000) 15.773 0.402 ( 19.146 0.000 0.000) 19.146 0.704 ( -9.076 0.000 0.000) 9.076 0.821 ( -10.324 0.000 0.000) 10.324 0.929 ( -2.533 0.000 0.000) 2.533 1.040 ( 7.973 0.000 0.000) 7.973 1.153 ( 4.105 0.000 0.000) 4.105 1.209 ( -4.364 0.000 0.000) 4.364 1.231 ( -0.625 0.000 0.000) 0.625 1.242 ( -1.038 0.000 0.000) 1.038 1.256 ( -0.443 0.000 0.000) 0.443 1.490 ( 1.920 0.000 0.000) 1.920 1.504 ( -1.520 0.000 0.000) 1.520 1.584 ( -0.638 0.000 0.000) 0.638 1.590 ( 0.922 0.000 0.000) 0.922 1.604 ( -3.299 0.000 0.000) 3.299 1.655 ( 3.439 0.000 0.000) 3.439 1.691 ( 0.890 0.000 0.000) 0.890 1.726 ( -8.324 0.000 0.000) 8.324 1.771 ( -0.281 0.000 0.000) 0.281 1.778 ( -0.500 0.000 0.000) 0.500 1.843 ( 5.122 0.000 0.000) 5.122 1.880 ( 1.760 0.000 0.000) 1.760 1.890 ( -0.825 0.000 0.000) 0.825 1.979 ( -2.377 0.000 0.000) 2.377 2.016 ( 1.262 0.000 0.000) 1.262 2.030 ( 2.948 0.000 0.000) 2.948 2.067 ( -1.925 0.000 0.000) 1.925 2.069 ( 1.366 0.000 0.000) 1.366 2.071 ( 1.041 0.000 0.000) 1.041 2.094 ( -2.270 0.000 0.000) 2.270 2.137 ( -5.048 0.000 0.000) 5.048 2.199 ( -4.343 0.000 0.000) 4.343 2.212 ( -1.870 0.000 0.000) 1.870 2.254 ( -2.591 0.000 0.000) 2.591 2.314 ( 0.024 0.000 0.000) 0.024 2.368 ( -1.244 0.000 0.000) 1.244 2.401 ( 2.579 0.000 0.000) 2.579 2.418 ( 1.183 0.000 0.000) 1.183 2.438 ( 3.331 0.000 0.000) 3.331 2.457 ( 2.393 0.000 0.000) 2.393 2.540 ( 5.124 0.000 0.000) 5.124 2.609 ( 0.732 0.000 0.000) 0.732 2.638 ( -0.360 0.000 0.000) 0.360 2.661 ( 3.466 0.000 0.000) 3.466 2.721 ( -2.700 0.000 0.000) 2.700 2.804 ( -1.451 0.000 0.000) 1.451 2.810 ( -2.127 0.000 0.000) 2.127 2.826 ( 2.384 0.000 0.000) 2.384 2.858 ( -0.232 0.000 0.000) 0.232 2.859 ( -1.688 0.000 0.000) 1.688 2.869 ( -0.461 0.000 0.000) 0.461 2.949 ( -2.566 0.000 0.000) 2.566 3.042 ( -3.264 0.000 0.000) 3.264 3.042 ( -2.849 0.000 0.000) 2.849 3.054 ( 3.379 0.000 0.000) 3.379 3.138 ( 1.252 0.000 0.000) 1.252 3.147 ( 1.283 0.000 0.000) 1.283 3.165 ( -1.034 0.000 0.000) 1.034 3.197 ( 3.907 0.000 0.000) 3.907 3.268 ( 0.087 0.000 0.000) 0.087 3.325 ( -2.628 0.000 0.000) 2.628 3.373 ( -5.053 0.000 0.000) 5.053 3.407 ( 1.087 0.000 0.000) 1.087 3.452 ( -1.228 0.000 0.000) 1.228 3.540 ( 2.500 0.000 0.000) 2.500 3.552 ( 3.754 0.000 0.000) 3.754 3.554 ( 0.078 0.000 0.000) 0.078 3.576 ( 2.101 0.000 0.000) 2.101 3.649 ( -1.284 0.000 0.000) 1.284 3.653 ( 5.130 0.000 0.000) 5.130 3.754 ( -3.344 0.000 0.000) 3.344 3.763 ( 0.918 0.000 0.000) 0.918 3.840 ( -1.229 0.000 0.000) 1.229 3.850 ( 0.035 0.000 0.000) 0.035 3.850 ( 0.028 0.000 0.000) 0.028 3.851 ( -0.850 0.000 0.000) 0.850 3.919 ( 2.867 0.000 0.000) 2.867 3.997 ( 0.009 0.000 0.000) 0.009 4.269 ( 0.145 0.000 0.000) 0.145 4.276 ( -0.133 0.000 0.000) 0.133 4.288 ( 1.306 0.000 0.000) 1.306 4.382 ( -2.086 0.000 0.000) 2.086 4.473 ( -0.244 0.000 0.000) 0.244 4.531 ( -3.167 0.000 0.000) 3.167 4.555 ( -0.620 0.000 0.000) 0.620 4.560 ( -1.648 0.000 0.000) 1.648 4.714 ( 3.185 0.000 0.000) 3.185 4.766 ( 0.134 0.000 0.000) 0.134 4.769 ( 1.353 0.000 0.000) 1.353 4.775 ( -0.245 0.000 0.000) 0.245 4.860 ( 1.225 0.000 0.000) 1.225 4.944 ( -1.554 0.000 0.000) 1.554 5.325 ( 3.010 0.000 0.000) 3.010 5.472 ( -3.110 0.000 0.000) 3.110 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -11.090 0.000 0.000) 11.090 0.453 ( 11.090 0.000 0.000) 11.090 0.586 ( -14.145 0.000 0.000) 14.145 0.586 ( 14.145 0.000 0.000) 14.145 0.776 ( -13.344 0.000 0.000) 13.344 0.776 ( 13.344 0.000 0.000) 13.344 1.148 ( -3.060 0.000 0.000) 3.060 1.148 ( 3.060 0.000 0.000) 3.060 1.221 ( -1.748 0.000 0.000) 1.748 1.221 ( 1.748 0.000 0.000) 1.748 1.231 ( -0.936 0.000 0.000) 0.936 1.231 ( 0.936 0.000 0.000) 0.936 1.535 ( -5.950 0.000 0.000) 5.950 1.535 ( 5.950 0.000 0.000) 5.950 1.538 ( -3.222 0.000 0.000) 3.222 1.538 ( 3.222 0.000 0.000) 3.222 1.596 ( -0.097 0.000 0.000) 0.097 1.596 ( 0.097 0.000 0.000) 0.097 1.726 ( -3.693 0.000 0.000) 3.693 1.726 ( 3.693 0.000 0.000) 3.693 1.752 ( -2.349 0.000 0.000) 2.349 1.752 ( 2.349 0.000 0.000) 2.349 1.903 ( -0.296 0.000 0.000) 0.296 1.903 ( 0.296 0.000 0.000) 0.296 1.930 ( -3.451 0.000 0.000) 3.451 1.930 ( 3.451 0.000 0.000) 3.451 2.041 ( -0.724 0.000 0.000) 0.724 2.041 ( 0.724 0.000 0.000) 0.724 2.047 ( -1.498 0.000 0.000) 1.498 2.047 ( 1.498 0.000 0.000) 1.498 2.080 ( -0.064 0.000 0.000) 0.064 2.080 ( 0.064 0.000 0.000) 0.064 2.127 ( -2.852 0.000 0.000) 2.852 2.127 ( 2.852 0.000 0.000) 2.852 2.202 ( -1.477 0.000 0.000) 1.477 2.202 ( 1.477 0.000 0.000) 1.477 2.335 ( -1.864 0.000 0.000) 1.864 2.335 ( 1.864 0.000 0.000) 1.864 2.449 ( -1.807 0.000 0.000) 1.807 2.449 ( 1.807 0.000 0.000) 1.807 2.458 ( -1.918 0.000 0.000) 1.918 2.458 ( 1.918 0.000 0.000) 1.918 2.628 ( -0.913 0.000 0.000) 0.913 2.628 ( 0.913 0.000 0.000) 0.913 2.636 ( -4.709 0.000 0.000) 4.709 2.636 ( 4.709 0.000 0.000) 4.709 2.774 ( -0.390 0.000 0.000) 0.390 2.774 ( 0.390 0.000 0.000) 0.390 2.780 ( -5.995 0.000 0.000) 5.995 2.780 ( 5.995 0.000 0.000) 5.995 2.862 ( -1.133 0.000 0.000) 1.133 2.862 ( 1.133 0.000 0.000) 1.133 2.895 ( -2.951 0.000 0.000) 2.951 2.895 ( 2.951 0.000 0.000) 2.951 3.008 ( -0.203 0.000 0.000) 0.203 3.008 ( 0.203 0.000 0.000) 0.203 3.123 ( -3.363 0.000 0.000) 3.363 3.123 ( 3.363 0.000 0.000) 3.363 3.155 ( -0.371 0.000 0.000) 0.371 3.155 ( 0.371 0.000 0.000) 0.371 3.279 ( -4.776 0.000 0.000) 4.776 3.279 ( 4.776 0.000 0.000) 4.776 3.285 ( -1.623 0.000 0.000) 1.623 3.285 ( 1.623 0.000 0.000) 1.623 3.427 ( -1.240 0.000 0.000) 1.240 3.427 ( 1.240 0.000 0.000) 1.240 3.556 ( -0.057 0.000 0.000) 0.057 3.556 ( 0.057 0.000 0.000) 0.057 3.612 ( -2.574 0.000 0.000) 2.574 3.612 ( 2.574 0.000 0.000) 2.574 3.659 ( -5.139 0.000 0.000) 5.139 3.659 ( 5.139 0.000 0.000) 5.139 3.746 ( -3.021 0.000 0.000) 3.021 3.746 ( 3.021 0.000 0.000) 3.021 3.835 ( -0.713 0.000 0.000) 0.713 3.835 ( 0.713 0.000 0.000) 0.713 3.851 ( -0.004 0.000 0.000) 0.004 3.851 ( 0.004 0.000 0.000) 0.004 3.974 ( -2.476 0.000 0.000) 2.476 3.974 ( 2.476 0.000 0.000) 2.476 4.273 ( -0.198 0.000 0.000) 0.198 4.273 ( 0.198 0.000 0.000) 0.198 4.330 ( -2.980 0.000 0.000) 2.980 4.330 ( 2.980 0.000 0.000) 2.980 4.483 ( -1.581 0.000 0.000) 1.581 4.483 ( 1.581 0.000 0.000) 1.581 4.547 ( -0.082 0.000 0.000) 0.082 4.547 ( 0.082 0.000 0.000) 0.082 4.763 ( -1.772 0.000 0.000) 1.772 4.763 ( 1.772 0.000 0.000) 1.772 4.770 ( -0.270 0.000 0.000) 0.270 4.770 ( 0.270 0.000 0.000) 0.270 4.903 ( -2.707 0.000 0.000) 2.707 4.903 ( 2.707 0.000 0.000) 2.707 5.398 ( -4.336 0.000 0.000) 4.336 5.398 ( 4.336 0.000 0.000) 4.336 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 15.926 0.000) 15.926 0.397 ( 0.000 18.003 0.000) 18.003 0.670 ( 0.000 28.197 0.000) 28.197 0.899 ( 0.000 3.220 0.000) 3.220 0.910 ( 0.000 3.172 0.000) 3.172 0.947 ( 0.000 0.659 0.000) 0.659 1.077 ( 0.000 3.012 0.000) 3.012 1.137 ( 0.000 3.237 0.000) 3.237 1.156 ( 0.000 3.196 0.000) 3.196 1.251 ( 0.000 -1.148 0.000) 1.148 1.252 ( 0.000 0.346 0.000) 0.346 1.316 ( 0.000 -1.843 0.000) 1.843 1.409 ( 0.000 -9.129 0.000) 9.129 1.466 ( 0.000 0.261 0.000) 0.261 1.512 ( 0.000 1.718 0.000) 1.718 1.586 ( 0.000 -3.791 0.000) 3.791 1.602 ( 0.000 1.457 0.000) 1.457 1.672 ( 0.000 -6.999 0.000) 6.999 1.705 ( 0.000 2.737 0.000) 2.737 1.721 ( 0.000 1.432 0.000) 1.432 1.789 ( 0.000 10.603 0.000) 10.603 1.797 ( 0.000 3.057 0.000) 3.057 1.853 ( 0.000 -5.328 0.000) 5.328 1.908 ( 0.000 -4.372 0.000) 4.372 1.919 ( 0.000 4.546 0.000) 4.546 1.959 ( 0.000 -4.323 0.000) 4.323 2.014 ( 0.000 -0.324 0.000) 0.324 2.018 ( 0.000 0.910 0.000) 0.910 2.046 ( 0.000 -1.622 0.000) 1.622 2.074 ( 0.000 -2.084 0.000) 2.084 2.106 ( 0.000 6.026 0.000) 6.026 2.117 ( 0.000 -5.507 0.000) 5.507 2.124 ( 0.000 4.514 0.000) 4.514 2.191 ( 0.000 -7.202 0.000) 7.202 2.218 ( 0.000 5.068 0.000) 5.068 2.276 ( 0.000 -2.855 0.000) 2.855 2.317 ( 0.000 -0.052 0.000) 0.052 2.334 ( 0.000 4.506 0.000) 4.506 2.364 ( 0.000 0.106 0.000) 0.106 2.415 ( 0.000 2.422 0.000) 2.422 2.462 ( 0.000 2.118 0.000) 2.118 2.510 ( 0.000 6.994 0.000) 6.994 2.560 ( 0.000 -3.030 0.000) 3.030 2.590 ( 0.000 -2.671 0.000) 2.671 2.609 ( 0.000 5.852 0.000) 5.852 2.722 ( 0.000 3.674 0.000) 3.674 2.723 ( 0.000 -6.788 0.000) 6.788 2.750 ( 0.000 -4.999 0.000) 4.999 2.764 ( 0.000 -2.798 0.000) 2.798 2.807 ( 0.000 -4.964 0.000) 4.964 2.837 ( 0.000 -2.191 0.000) 2.191 2.854 ( 0.000 -1.496 0.000) 1.496 2.942 ( 0.000 3.131 0.000) 3.131 2.948 ( 0.000 -1.994 0.000) 1.994 3.027 ( 0.000 -2.827 0.000) 2.827 3.043 ( 0.000 3.519 0.000) 3.519 3.119 ( 0.000 0.050 0.000) 0.050 3.120 ( 0.000 2.161 0.000) 2.161 3.148 ( 0.000 -1.952 0.000) 1.952 3.174 ( 0.000 3.738 0.000) 3.738 3.221 ( 0.000 7.143 0.000) 7.143 3.233 ( 0.000 5.516 0.000) 5.516 3.289 ( 0.000 2.257 0.000) 2.257 3.358 ( 0.000 -1.992 0.000) 1.992 3.360 ( 0.000 -0.957 0.000) 0.957 3.438 ( 0.000 -2.711 0.000) 2.711 3.462 ( 0.000 -3.345 0.000) 3.345 3.467 ( 0.000 1.317 0.000) 1.317 3.538 ( 0.000 -2.030 0.000) 2.030 3.540 ( 0.000 -3.422 0.000) 3.422 3.543 ( 0.000 2.763 0.000) 2.763 3.711 ( 0.000 -3.569 0.000) 3.569 3.735 ( 0.000 -1.641 0.000) 1.641 3.799 ( 0.000 -4.135 0.000) 4.135 3.810 ( 0.000 -2.940 0.000) 2.940 3.827 ( 0.000 -2.162 0.000) 2.162 3.847 ( 0.000 -2.487 0.000) 2.487 3.848 ( 0.000 -1.624 0.000) 1.624 3.952 ( 0.000 2.507 0.000) 2.507 3.979 ( 0.000 1.695 0.000) 1.695 4.230 ( 0.000 -2.303 0.000) 2.303 4.276 ( 0.000 -0.212 0.000) 0.212 4.377 ( 0.000 -9.428 0.000) 9.428 4.383 ( 0.000 -9.726 0.000) 9.726 4.459 ( 0.000 -1.414 0.000) 1.414 4.468 ( 0.000 -1.130 0.000) 1.130 4.496 ( 0.000 4.279 0.000) 4.279 4.688 ( 0.000 1.844 0.000) 1.844 4.714 ( 0.000 12.159 0.000) 12.159 4.721 ( 0.000 -1.577 0.000) 1.577 4.869 ( 0.000 1.617 0.000) 1.617 4.946 ( 0.000 8.305 0.000) 8.305 4.953 ( 0.000 -1.047 0.000) 1.047 5.029 ( 0.000 10.384 0.000) 10.384 5.227 ( 0.000 -5.734 0.000) 5.734 5.511 ( 0.000 -2.210 0.000) 2.210 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 5.994 11.448 0.000) 12.922 0.450 ( 5.177 15.150 0.000) 16.010 0.756 ( -7.429 4.887 0.000) 8.893 0.815 ( 10.897 23.901 0.000) 26.268 0.842 ( -10.516 0.243 0.000) 10.519 1.043 ( 5.966 -0.072 0.000) 5.967 1.047 ( -0.940 6.480 0.000) 6.547 1.132 ( -1.677 -1.815 0.000) 2.471 1.195 ( 3.440 3.373 0.000) 4.818 1.230 ( -1.089 -1.650 0.000) 1.977 1.257 ( 0.284 -0.042 0.000) 0.287 1.294 ( -2.516 1.170 0.000) 2.775 1.432 ( 2.134 -6.144 0.000) 6.504 1.513 ( -0.465 -0.629 0.000) 0.783 1.517 ( 1.430 -0.308 0.000) 1.462 1.536 ( 0.750 1.567 0.000) 1.738 1.603 ( -1.926 -3.688 0.000) 4.160 1.682 ( 1.090 -5.458 0.000) 5.565 1.721 ( 2.806 2.403 0.000) 3.694 1.725 ( -4.274 7.691 0.000) 8.799 1.789 ( 0.092 0.671 0.000) 0.678 1.832 ( 1.562 1.836 0.000) 2.410 1.835 ( -0.432 5.032 0.000) 5.051 1.857 ( -0.512 -2.067 0.000) 2.130 1.912 ( -1.725 -5.128 0.000) 5.410 1.977 ( 2.219 -1.015 0.000) 2.440 1.991 ( -2.720 1.003 0.000) 2.899 2.019 ( 0.491 -1.071 0.000) 1.178 2.046 ( 0.165 -2.217 0.000) 2.223 2.052 ( -2.068 1.028 0.000) 2.310 2.085 ( 0.662 -2.405 0.000) 2.494 2.117 ( -1.004 3.144 0.000) 3.301 2.135 ( -0.711 -0.154 0.000) 0.728 2.158 ( -2.851 -5.048 0.000) 5.798 2.213 ( -0.747 3.507 0.000) 3.585 2.251 ( -2.191 0.590 0.000) 2.269 2.321 ( 0.363 5.174 0.000) 5.187 2.330 ( 0.768 -0.097 0.000) 0.774 2.405 ( 2.334 0.632 0.000) 2.418 2.408 ( 0.102 0.940 0.000) 0.946 2.485 ( 1.847 -0.306 0.000) 1.872 2.537 ( 0.990 4.949 0.000) 5.047 2.566 ( 1.081 -1.221 0.000) 1.631 2.584 ( -0.083 -3.520 0.000) 3.521 2.620 ( 1.346 2.678 0.000) 2.997 2.675 ( -1.966 -1.477 0.000) 2.459 2.706 ( -1.852 -3.521 0.000) 3.978 2.751 ( -3.237 -4.550 0.000) 5.584 2.797 ( 3.008 -1.674 0.000) 3.442 2.798 ( 1.093 -2.779 0.000) 2.986 2.827 ( -0.084 2.428 0.000) 2.430 2.866 ( 1.123 -1.168 0.000) 1.620 2.914 ( -2.538 3.169 0.000) 4.060 2.935 ( -1.606 -1.303 0.000) 2.068 3.047 ( 1.555 1.353 0.000) 2.061 3.085 ( -2.356 2.188 0.000) 3.216 3.091 ( -0.552 -0.369 0.000) 0.664 3.128 ( -1.272 -0.552 0.000) 1.387 3.145 ( 4.918 -4.578 0.000) 6.719 3.218 ( 2.480 3.060 0.000) 3.939 3.235 ( 1.448 3.986 0.000) 4.241 3.264 ( 2.696 3.991 0.000) 4.816 3.304 ( 1.746 1.122 0.000) 2.076 3.306 ( -3.692 -1.252 0.000) 3.898 3.362 ( -1.421 -2.560 0.000) 2.928 3.392 ( -2.323 0.687 0.000) 2.422 3.482 ( 1.680 -2.913 0.000) 3.363 3.517 ( -0.165 -3.069 0.000) 3.074 3.531 ( 3.052 -0.624 0.000) 3.115 3.548 ( 1.135 -5.262 0.000) 5.383 3.590 ( 3.679 1.758 0.000) 4.078 3.721 ( 0.366 -1.482 0.000) 1.526 3.751 ( 1.152 -1.279 0.000) 1.722 3.778 ( -1.166 -3.351 0.000) 3.548 3.780 ( -3.032 -3.013 0.000) 4.274 3.836 ( 1.541 -1.848 0.000) 2.406 3.849 ( -3.162 1.314 0.000) 3.425 3.867 ( 2.429 -2.578 0.000) 3.542 3.888 ( -2.465 2.230 0.000) 3.324 3.975 ( -1.318 -0.203 0.000) 1.334 4.229 ( -0.062 -1.872 0.000) 1.873 4.242 ( -1.576 0.353 0.000) 1.615 4.378 ( 0.061 -9.124 0.000) 9.124 4.382 ( -0.050 -9.516 0.000) 9.516 4.444 ( 0.718 0.440 0.000) 0.842 4.491 ( -0.612 3.994 0.000) 4.041 4.537 ( 3.537 3.278 0.000) 4.823 4.657 ( -3.356 10.024 0.000) 10.571 4.694 ( 0.438 1.426 0.000) 1.492 4.758 ( 0.140 -0.454 0.000) 0.475 4.820 ( -2.006 1.059 0.000) 2.268 4.902 ( -3.910 -2.458 0.000) 4.618 4.986 ( 2.425 8.516 0.000) 8.854 5.023 ( -0.115 12.037 0.000) 12.037 5.264 ( 3.734 -4.678 0.000) 5.986 5.451 ( -4.849 -1.579 0.000) 5.100 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -2.770 6.973 0.000) 7.503 0.535 ( 2.770 6.973 0.000) 7.503 0.648 ( -2.577 5.879 0.000) 6.418 0.648 ( 2.577 5.879 0.000) 6.418 0.995 ( -6.414 14.573 0.000) 15.922 0.995 ( 6.414 14.573 0.000) 15.922 1.104 ( -1.217 -4.078 0.000) 4.256 1.104 ( 1.217 -4.078 0.000) 4.256 1.229 ( -0.697 0.261 0.000) 0.745 1.229 ( 0.697 0.261 0.000) 0.745 1.261 ( -0.334 2.394 0.000) 2.417 1.261 ( 0.334 2.394 0.000) 2.417 1.481 ( -2.444 -4.458 0.000) 5.084 1.481 ( 2.444 -4.458 0.000) 5.084 1.531 ( -3.910 -0.941 0.000) 4.022 1.531 ( 3.910 -0.941 0.000) 4.022 1.632 ( -5.498 6.457 0.000) 8.481 1.632 ( 5.498 6.457 0.000) 8.481 1.708 ( -1.747 -0.647 0.000) 1.863 1.708 ( 1.747 -0.647 0.000) 1.863 1.815 ( -3.576 0.339 0.000) 3.592 1.815 ( 3.576 0.339 0.000) 3.592 1.865 ( -1.949 -3.362 0.000) 3.886 1.865 ( 1.949 -3.362 0.000) 3.886 1.922 ( -4.351 2.566 0.000) 5.051 1.922 ( 4.351 2.566 0.000) 5.051 2.020 ( -1.336 -0.448 0.000) 1.409 2.020 ( 1.336 -0.448 0.000) 1.409 2.043 ( -0.609 -2.511 0.000) 2.584 2.043 ( 0.609 -2.511 0.000) 2.584 2.103 ( -1.841 -3.032 0.000) 3.547 2.103 ( 1.841 -3.032 0.000) 3.547 2.110 ( -1.165 1.339 0.000) 1.775 2.110 ( 1.165 1.339 0.000) 1.775 2.214 ( -1.215 3.009 0.000) 3.245 2.214 ( 1.215 3.009 0.000) 3.245 2.333 ( -0.453 3.101 0.000) 3.134 2.333 ( 0.453 3.101 0.000) 3.134 2.422 ( -0.748 -0.605 0.000) 0.962 2.422 ( 0.748 -0.605 0.000) 0.962 2.523 ( -2.107 2.228 0.000) 3.067 2.523 ( 2.107 2.228 0.000) 3.067 2.585 ( -0.323 -2.196 0.000) 2.220 2.585 ( 0.323 -2.196 0.000) 2.220 2.656 ( -1.867 -1.276 0.000) 2.262 2.656 ( 1.867 -1.276 0.000) 2.262 2.688 ( -1.810 -4.530 0.000) 4.878 2.688 ( 1.810 -4.530 0.000) 4.878 2.818 ( -0.336 -0.981 0.000) 1.037 2.818 ( 0.336 -0.981 0.000) 1.037 2.858 ( -2.709 2.624 0.000) 3.772 2.858 ( 2.709 2.624 0.000) 3.772 2.899 ( -1.870 0.016 0.000) 1.870 2.899 ( 1.870 0.016 0.000) 1.870 3.065 ( -0.542 2.428 0.000) 2.488 3.065 ( 0.542 2.428 0.000) 2.488 3.092 ( -2.500 -0.983 0.000) 2.686 3.092 ( 2.500 -0.983 0.000) 2.686 3.227 ( -3.272 2.014 0.000) 3.842 3.227 ( 3.272 2.014 0.000) 3.842 3.252 ( -0.405 -0.865 0.000) 0.955 3.252 ( 0.405 -0.865 0.000) 0.955 3.320 ( -2.816 2.390 0.000) 3.694 3.320 ( 2.816 2.390 0.000) 3.694 3.345 ( -2.588 -2.252 0.000) 3.431 3.345 ( 2.588 -2.252 0.000) 3.431 3.505 ( -0.753 -2.929 0.000) 3.024 3.505 ( 0.753 -2.929 0.000) 3.024 3.570 ( -0.038 -5.437 0.000) 5.437 3.570 ( 0.038 -5.437 0.000) 5.437 3.675 ( -4.785 1.375 0.000) 4.978 3.675 ( 4.785 1.375 0.000) 4.978 3.756 ( -0.032 0.203 0.000) 0.205 3.756 ( 0.032 0.203 0.000) 0.205 3.782 ( -1.812 -1.354 0.000) 2.262 3.782 ( 1.812 -1.354 0.000) 2.262 3.865 ( -1.403 -0.383 0.000) 1.454 3.865 ( 1.403 -0.383 0.000) 1.454 3.928 ( -3.387 -2.274 0.000) 4.080 3.928 ( 3.387 -2.274 0.000) 4.080 4.229 ( -0.151 -0.610 0.000) 0.629 4.229 ( 0.151 -0.610 0.000) 0.629 4.380 ( -0.156 -9.071 0.000) 9.072 4.380 ( 0.156 -9.071 0.000) 9.072 4.470 ( -1.557 2.529 0.000) 2.970 4.470 ( 1.557 2.529 0.000) 2.970 4.596 ( -3.041 9.456 0.000) 9.933 4.596 ( 3.041 9.456 0.000) 9.933 4.715 ( -2.329 0.346 0.000) 2.355 4.715 ( 2.329 0.346 0.000) 2.355 4.841 ( -2.598 -3.156 0.000) 4.088 4.841 ( 2.598 -3.156 0.000) 4.088 5.017 ( -0.845 10.358 0.000) 10.392 5.017 ( 0.845 10.358 0.000) 10.392 5.353 ( -5.300 -2.928 0.000) 6.055 5.353 ( 5.300 -2.928 0.000) 6.055 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 14.137 0.000) 14.137 0.778 ( 0.000 16.047 0.000) 16.047 0.900 ( 0.000 -2.554 0.000) 2.554 0.973 ( 0.000 2.273 0.000) 2.273 0.993 ( 0.000 -4.635 0.000) 4.635 1.021 ( 0.000 6.449 0.000) 6.449 1.147 ( 0.000 -11.931 0.000) 11.931 1.158 ( 0.000 -6.837 0.000) 6.837 1.205 ( 0.000 -2.040 0.000) 2.040 1.226 ( 0.000 3.166 0.000) 3.166 1.229 ( 0.000 4.725 0.000) 4.725 1.284 ( 0.000 12.003 0.000) 12.003 1.297 ( 0.000 0.752 0.000) 0.752 1.522 ( 0.000 4.902 0.000) 4.902 1.523 ( 0.000 -3.076 0.000) 3.076 1.563 ( 0.000 2.179 0.000) 2.179 1.587 ( 0.000 1.727 0.000) 1.727 1.636 ( 0.000 0.638 0.000) 0.638 1.714 ( 0.000 -7.873 0.000) 7.873 1.733 ( 0.000 -6.639 0.000) 6.639 1.753 ( 0.000 1.190 0.000) 1.190 1.769 ( 0.000 -1.129 0.000) 1.129 1.872 ( 0.000 1.603 0.000) 1.603 1.894 ( 0.000 -1.755 0.000) 1.755 1.930 ( 0.000 2.626 0.000) 2.626 1.940 ( 0.000 -3.194 0.000) 3.194 1.992 ( 0.000 -1.480 0.000) 1.480 1.996 ( 0.000 0.403 0.000) 0.403 2.029 ( 0.000 -6.600 0.000) 6.600 2.033 ( 0.000 -0.678 0.000) 0.678 2.097 ( 0.000 3.980 0.000) 3.980 2.175 ( 0.000 -1.291 0.000) 1.291 2.190 ( 0.000 15.654 0.000) 15.654 2.295 ( 0.000 7.903 0.000) 7.903 2.306 ( 0.000 2.655 0.000) 2.655 2.313 ( 0.000 0.735 0.000) 0.735 2.342 ( 0.000 5.179 0.000) 5.179 2.407 ( 0.000 3.270 0.000) 3.270 2.424 ( 0.000 2.607 0.000) 2.607 2.442 ( 0.000 -4.364 0.000) 4.364 2.460 ( 0.000 -2.386 0.000) 2.386 2.514 ( 0.000 3.702 0.000) 3.702 2.534 ( 0.000 -10.738 0.000) 10.738 2.539 ( 0.000 -0.644 0.000) 0.644 2.604 ( 0.000 -6.932 0.000) 6.932 2.636 ( 0.000 3.015 0.000) 3.015 2.658 ( 0.000 -5.768 0.000) 5.768 2.698 ( 0.000 1.528 0.000) 1.528 2.736 ( 0.000 -0.435 0.000) 0.435 2.772 ( 0.000 -4.995 0.000) 4.995 2.782 ( 0.000 2.286 0.000) 2.286 2.858 ( 0.000 4.098 0.000) 4.098 2.872 ( 0.000 -5.022 0.000) 5.022 2.953 ( 0.000 -3.846 0.000) 3.846 3.010 ( 0.000 3.043 0.000) 3.043 3.080 ( 0.000 -3.340 0.000) 3.340 3.105 ( 0.000 1.275 0.000) 1.275 3.114 ( 0.000 -0.192 0.000) 0.192 3.202 ( 0.000 2.916 0.000) 2.916 3.208 ( 0.000 0.125 0.000) 0.125 3.296 ( 0.000 -0.965 0.000) 0.965 3.309 ( 0.000 1.911 0.000) 1.911 3.319 ( 0.000 1.229 0.000) 1.229 3.345 ( 0.000 -1.584 0.000) 1.584 3.410 ( 0.000 0.436 0.000) 0.436 3.411 ( 0.000 -0.044 0.000) 0.044 3.418 ( 0.000 5.331 0.000) 5.331 3.437 ( 0.000 -2.913 0.000) 2.913 3.477 ( 0.000 0.403 0.000) 0.403 3.588 ( 0.000 6.126 0.000) 6.126 3.614 ( 0.000 3.422 0.000) 3.422 3.617 ( 0.000 -6.314 0.000) 6.314 3.684 ( 0.000 -2.575 0.000) 2.575 3.722 ( 0.000 -5.089 0.000) 5.089 3.759 ( 0.000 -0.020 0.000) 0.020 3.773 ( 0.000 -1.975 0.000) 1.975 3.780 ( 0.000 -1.827 0.000) 1.827 3.794 ( 0.000 -2.757 0.000) 2.757 3.996 ( 0.000 1.347 0.000) 1.347 4.007 ( 0.000 0.456 0.000) 0.456 4.189 ( 0.000 -0.735 0.000) 0.735 4.224 ( 0.000 -4.327 0.000) 4.327 4.264 ( 0.000 -1.538 0.000) 1.538 4.265 ( 0.000 -0.736 0.000) 0.736 4.434 ( 0.000 -0.477 0.000) 0.477 4.442 ( 0.000 -1.012 0.000) 1.012 4.588 ( 0.000 4.226 0.000) 4.226 4.670 ( 0.000 -3.080 0.000) 3.080 4.752 ( 0.000 4.032 0.000) 4.032 4.858 ( 0.000 -5.227 0.000) 5.227 4.928 ( 0.000 4.655 0.000) 4.655 4.973 ( 0.000 8.669 0.000) 8.669 5.036 ( 0.000 -2.153 0.000) 2.153 5.090 ( 0.000 -4.484 0.000) 4.484 5.270 ( 0.000 9.369 0.000) 9.369 5.430 ( 0.000 -5.334 0.000) 5.334 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( -0.596 13.615 0.000) 13.628 0.790 ( 0.797 14.434 0.000) 14.456 0.866 ( -7.327 2.398 0.000) 7.710 0.872 ( -2.074 1.372 0.000) 2.487 0.985 ( -2.634 -4.472 0.000) 5.190 0.996 ( -3.036 -2.017 0.000) 3.645 1.106 ( -2.025 -8.964 0.000) 9.190 1.108 ( -2.552 -6.550 0.000) 7.030 1.249 ( 4.239 0.732 0.000) 4.302 1.261 ( 3.360 6.619 0.000) 7.423 1.286 ( 2.741 2.339 0.000) 3.603 1.304 ( 1.519 2.131 0.000) 2.617 1.381 ( 6.135 6.314 0.000) 8.804 1.520 ( -0.107 -1.516 0.000) 1.520 1.522 ( -2.510 2.266 0.000) 3.382 1.571 ( -0.492 0.161 0.000) 0.518 1.626 ( 4.412 2.911 0.000) 5.286 1.639 ( 3.951 4.168 0.000) 5.743 1.726 ( 1.180 -3.497 0.000) 3.691 1.756 ( 1.429 -3.612 0.000) 3.884 1.770 ( 1.648 -1.997 0.000) 2.590 1.812 ( 3.713 -2.857 0.000) 4.685 1.842 ( -2.854 0.833 0.000) 2.973 1.867 ( -2.307 -0.738 0.000) 2.422 1.904 ( -5.040 4.846 0.000) 6.992 1.925 ( -1.485 -4.489 0.000) 4.728 1.978 ( 0.748 -0.634 0.000) 0.981 2.008 ( -1.945 -6.400 0.000) 6.689 2.011 ( 1.571 -0.164 0.000) 1.580 2.034 ( -0.096 -1.373 0.000) 1.376 2.070 ( -2.173 2.566 0.000) 3.363 2.132 ( -3.889 -1.028 0.000) 4.022 2.186 ( -0.130 13.053 0.000) 13.054 2.245 ( -2.840 6.045 0.000) 6.679 2.301 ( -0.695 0.658 0.000) 0.957 2.332 ( -1.012 4.404 0.000) 4.518 2.355 ( 2.784 3.843 0.000) 4.746 2.423 ( -0.613 0.991 0.000) 1.166 2.449 ( -0.073 -0.738 0.000) 0.742 2.453 ( 2.050 3.209 0.000) 3.808 2.469 ( 2.563 0.188 0.000) 2.570 2.491 ( -0.869 0.145 0.000) 0.881 2.510 ( -1.398 -1.392 0.000) 1.972 2.541 ( 0.768 -8.203 0.000) 8.239 2.606 ( -3.564 -5.727 0.000) 6.745 2.614 ( 0.271 -5.867 0.000) 5.873 2.644 ( -0.638 0.883 0.000) 1.089 2.666 ( -2.898 0.614 0.000) 2.962 2.766 ( 2.011 -0.150 0.000) 2.017 2.781 ( 0.440 1.107 0.000) 1.191 2.803 ( 2.292 -3.369 0.000) 4.075 2.848 ( -0.600 -3.229 0.000) 3.285 2.921 ( 3.814 2.822 0.000) 4.745 2.994 ( -1.261 3.759 0.000) 3.964 3.007 ( 4.598 -4.295 0.000) 6.292 3.067 ( -0.777 -2.721 0.000) 2.829 3.092 ( -0.567 1.458 0.000) 1.564 3.106 ( -0.858 -0.273 0.000) 0.901 3.164 ( -3.318 1.886 0.000) 3.817 3.200 ( -1.994 -2.327 0.000) 3.064 3.310 ( 0.907 -0.197 0.000) 0.928 3.317 ( 0.973 1.773 0.000) 2.022 3.325 ( 0.594 0.832 0.000) 1.023 3.331 ( 0.127 0.817 0.000) 0.827 3.376 ( -1.472 2.221 0.000) 2.664 3.402 ( -1.445 -0.197 0.000) 1.459 3.432 ( -0.694 -3.125 0.000) 3.201 3.432 ( -0.704 -3.118 0.000) 3.197 3.499 ( 3.043 5.349 0.000) 6.154 3.590 ( -1.006 5.182 0.000) 5.279 3.644 ( 2.593 2.956 0.000) 3.933 3.649 ( 2.177 -6.183 0.000) 6.555 3.694 ( 1.420 -2.851 0.000) 3.186 3.743 ( -1.667 0.815 0.000) 1.856 3.745 ( 1.677 -3.416 0.000) 3.805 3.777 ( 2.662 -0.172 0.000) 2.668 3.795 ( 0.120 -3.523 0.000) 3.525 3.817 ( 2.545 -2.401 0.000) 3.498 3.950 ( -4.413 2.146 0.000) 4.907 3.976 ( -3.237 -0.307 0.000) 3.251 4.196 ( 0.736 -0.618 0.000) 0.961 4.229 ( 0.481 -4.088 0.000) 4.116 4.244 ( -1.494 -0.264 0.000) 1.518 4.258 ( -0.717 -2.110 0.000) 2.229 4.466 ( 3.873 2.191 0.000) 4.449 4.528 ( 7.047 -2.684 0.000) 7.541 4.585 ( -0.530 4.814 0.000) 4.843 4.684 ( 1.338 -3.700 0.000) 3.934 4.741 ( -0.811 2.948 0.000) 3.058 4.821 ( -3.359 -4.130 0.000) 5.323 4.836 ( -6.796 2.953 0.000) 7.410 4.863 ( -7.334 1.583 0.000) 7.503 5.124 ( 5.265 3.841 0.000) 6.517 5.178 ( 6.553 -2.265 0.000) 6.933 5.255 ( -1.576 8.518 0.000) 8.663 5.392 ( -3.765 -4.144 0.000) 5.599 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -5.672 9.098 0.000) 10.722 0.715 ( 5.672 9.098 0.000) 10.722 0.834 ( -1.897 7.834 0.000) 8.060 0.834 ( 1.897 7.834 0.000) 8.060 0.953 ( -0.322 -6.041 0.000) 6.049 0.953 ( 0.322 -6.041 0.000) 6.049 1.086 ( -0.016 -7.475 0.000) 7.475 1.086 ( 0.016 -7.475 0.000) 7.475 1.307 ( -1.389 3.182 0.000) 3.472 1.307 ( 1.389 3.182 0.000) 3.472 1.313 ( -0.937 2.007 0.000) 2.215 1.313 ( 0.937 2.007 0.000) 2.215 1.467 ( -3.326 3.953 0.000) 5.166 1.467 ( 3.326 3.953 0.000) 5.166 1.533 ( -1.783 -0.070 0.000) 1.784 1.533 ( 1.783 -0.070 0.000) 1.784 1.731 ( -1.245 2.134 0.000) 2.470 1.731 ( 1.245 2.134 0.000) 2.470 1.754 ( -1.416 -1.510 0.000) 2.071 1.754 ( 1.416 -1.510 0.000) 2.071 1.779 ( -0.044 4.414 0.000) 4.414 1.779 ( 0.044 4.414 0.000) 4.414 1.821 ( -1.624 0.525 0.000) 1.707 1.821 ( 1.624 0.525 0.000) 1.707 1.884 ( -3.293 -4.524 0.000) 5.596 1.884 ( 3.293 -4.524 0.000) 5.596 1.986 ( -0.009 -4.789 0.000) 4.789 1.986 ( 0.009 -4.789 0.000) 4.789 2.038 ( -1.218 0.435 0.000) 1.293 2.038 ( 1.218 0.435 0.000) 1.293 2.060 ( -3.162 -0.417 0.000) 3.190 2.060 ( 3.162 -0.417 0.000) 3.190 2.199 ( -1.743 8.365 0.000) 8.545 2.199 ( 1.743 8.365 0.000) 8.545 2.306 ( -1.291 2.089 0.000) 2.456 2.306 ( 1.291 2.089 0.000) 2.456 2.403 ( -1.909 2.192 0.000) 2.907 2.403 ( 1.909 2.192 0.000) 2.907 2.444 ( -0.601 1.885 0.000) 1.979 2.444 ( 0.601 1.885 0.000) 1.979 2.494 ( -0.330 -2.072 0.000) 2.098 2.494 ( 0.330 -2.072 0.000) 2.098 2.542 ( -2.969 -4.934 0.000) 5.759 2.542 ( 2.969 -4.934 0.000) 5.759 2.590 ( -4.532 -0.039 0.000) 4.532 2.590 ( 4.532 -0.039 0.000) 4.532 2.626 ( -1.090 -2.563 0.000) 2.785 2.626 ( 1.090 -2.563 0.000) 2.785 2.789 ( -0.165 -0.111 0.000) 0.199 2.789 ( 0.165 -0.111 0.000) 0.199 2.834 ( -1.011 -3.394 0.000) 3.542 2.834 ( 1.011 -3.394 0.000) 3.542 2.974 ( -1.297 4.737 0.000) 4.911 2.974 ( 1.297 4.737 0.000) 4.911 3.062 ( -0.392 -2.686 0.000) 2.715 3.062 ( 0.392 -2.686 0.000) 2.715 3.102 ( -2.195 0.954 0.000) 2.393 3.102 ( 2.195 0.954 0.000) 2.393 3.133 ( -4.188 -2.884 0.000) 5.085 3.133 ( 4.188 -2.884 0.000) 5.085 3.323 ( -0.376 1.325 0.000) 1.377 3.323 ( 0.376 1.325 0.000) 1.377 3.351 ( -1.102 0.805 0.000) 1.364 3.351 ( 1.102 0.805 0.000) 1.364 3.360 ( -2.433 1.155 0.000) 2.694 3.360 ( 2.433 1.155 0.000) 2.694 3.423 ( -0.170 -3.840 0.000) 3.844 3.423 ( 0.170 -3.840 0.000) 3.844 3.555 ( -2.561 4.820 0.000) 5.458 3.555 ( 2.561 4.820 0.000) 5.458 3.668 ( -0.270 -3.632 0.000) 3.642 3.668 ( 0.270 -3.632 0.000) 3.642 3.723 ( -0.739 0.936 0.000) 1.192 3.723 ( 0.739 0.936 0.000) 1.192 3.778 ( -1.795 -2.736 0.000) 3.272 3.778 ( 1.795 -2.736 0.000) 3.272 3.854 ( -5.101 1.523 0.000) 5.324 3.854 ( 5.101 1.523 0.000) 5.324 3.894 ( -5.036 -1.521 0.000) 5.261 3.894 ( 5.036 -1.521 0.000) 5.261 4.217 ( -1.357 -0.364 0.000) 1.405 4.217 ( 1.357 -0.364 0.000) 1.405 4.242 ( -0.835 -3.296 0.000) 3.400 4.242 ( 0.835 -3.296 0.000) 3.400 4.549 ( -3.771 5.138 0.000) 6.374 4.549 ( 3.771 5.138 0.000) 6.374 4.666 ( -6.173 -3.627 0.000) 7.159 4.666 ( 6.173 -3.627 0.000) 7.159 4.748 ( -1.920 1.497 0.000) 2.435 4.748 ( 1.920 1.497 0.000) 2.435 4.766 ( -0.423 -1.528 0.000) 1.585 4.766 ( 0.423 -1.528 0.000) 1.585 5.208 ( -3.525 6.423 0.000) 7.327 5.208 ( 3.525 6.423 0.000) 7.327 5.299 ( -5.941 -2.463 0.000) 6.432 5.299 ( 5.941 -2.463 0.000) 6.432 ======================= Grid point 25 (10/36) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.251 ( 0.000 0.000 12.130) 12.130 0.351 ( 0.000 0.000 17.230) 17.230 0.493 ( 0.000 0.000 23.791) 23.791 0.889 ( 0.000 0.000 -1.059) 1.059 0.920 ( 0.000 0.000 4.160) 4.160 0.921 ( 0.000 0.000 1.105) 1.105 0.948 ( 0.000 0.000 1.120) 1.120 1.122 ( 0.000 0.000 1.357) 1.357 1.194 ( 0.000 0.000 -2.837) 2.837 1.245 ( 0.000 0.000 1.466) 1.466 1.267 ( 0.000 0.000 0.355) 0.355 1.330 ( 0.000 0.000 3.860) 3.860 1.447 ( 0.000 0.000 -4.059) 4.059 1.478 ( 0.000 0.000 0.743) 0.743 1.488 ( 0.000 0.000 -3.887) 3.887 1.611 ( 0.000 0.000 -0.390) 0.390 1.665 ( 0.000 0.000 3.773) 3.773 1.666 ( 0.000 0.000 2.247) 2.247 1.670 ( 0.000 0.000 -1.218) 1.218 1.742 ( 0.000 0.000 -1.938) 1.938 1.745 ( 0.000 0.000 -2.366) 2.366 1.797 ( 0.000 0.000 1.394) 1.394 1.832 ( 0.000 0.000 -2.391) 2.391 1.889 ( 0.000 0.000 -3.264) 3.264 1.916 ( 0.000 0.000 4.123) 4.123 1.973 ( 0.000 0.000 -0.348) 0.348 1.976 ( 0.000 0.000 -3.672) 3.672 1.995 ( 0.000 0.000 -3.009) 3.009 2.033 ( 0.000 0.000 -3.165) 3.165 2.038 ( 0.000 0.000 2.253) 2.253 2.107 ( 0.000 0.000 1.527) 1.527 2.114 ( 0.000 0.000 -7.327) 7.327 2.127 ( 0.000 0.000 -4.668) 4.668 2.136 ( 0.000 0.000 2.079) 2.079 2.248 ( 0.000 0.000 -0.525) 0.525 2.268 ( 0.000 0.000 -5.490) 5.490 2.320 ( 0.000 0.000 1.804) 1.804 2.323 ( 0.000 0.000 -1.363) 1.363 2.367 ( 0.000 0.000 -1.853) 1.853 2.417 ( 0.000 0.000 0.598) 0.598 2.439 ( 0.000 0.000 -3.555) 3.555 2.463 ( 0.000 0.000 3.683) 3.683 2.466 ( 0.000 0.000 2.660) 2.660 2.650 ( 0.000 0.000 0.742) 0.742 2.690 ( 0.000 0.000 4.352) 4.352 2.696 ( 0.000 0.000 -8.796) 8.796 2.700 ( 0.000 0.000 -4.363) 4.363 2.773 ( 0.000 0.000 -0.987) 0.987 2.815 ( 0.000 0.000 0.183) 0.183 2.862 ( 0.000 0.000 -0.573) 0.573 2.872 ( 0.000 0.000 -1.176) 1.176 2.884 ( 0.000 0.000 -0.403) 0.403 2.889 ( 0.000 0.000 1.017) 1.017 2.973 ( 0.000 0.000 -1.534) 1.534 2.999 ( 0.000 0.000 -2.398) 2.398 3.048 ( 0.000 0.000 2.459) 2.459 3.085 ( 0.000 0.000 -1.221) 1.221 3.123 ( 0.000 0.000 4.788) 4.788 3.163 ( 0.000 0.000 -0.744) 0.744 3.186 ( 0.000 0.000 5.410) 5.410 3.191 ( 0.000 0.000 3.590) 3.590 3.226 ( 0.000 0.000 6.625) 6.625 3.269 ( 0.000 0.000 -1.354) 1.354 3.348 ( 0.000 0.000 -2.728) 2.728 3.391 ( 0.000 0.000 2.051) 2.051 3.463 ( 0.000 0.000 0.948) 0.948 3.469 ( 0.000 0.000 -1.664) 1.664 3.499 ( 0.000 0.000 -2.146) 2.146 3.506 ( 0.000 0.000 -3.454) 3.454 3.534 ( 0.000 0.000 -1.961) 1.961 3.637 ( 0.000 0.000 -2.352) 2.352 3.646 ( 0.000 0.000 -5.467) 5.467 3.667 ( 0.000 0.000 3.476) 3.476 3.813 ( 0.000 0.000 0.007) 0.007 3.842 ( 0.000 0.000 -0.708) 0.708 3.847 ( 0.000 0.000 -0.344) 0.344 3.883 ( 0.000 0.000 1.767) 1.767 3.891 ( 0.000 0.000 -0.180) 0.180 3.969 ( 0.000 0.000 1.170) 1.170 4.012 ( 0.000 0.000 -1.449) 1.449 4.266 ( 0.000 0.000 -0.134) 0.134 4.274 ( 0.000 0.000 -0.303) 0.303 4.286 ( 0.000 0.000 0.757) 0.757 4.370 ( 0.000 0.000 -2.772) 2.772 4.460 ( 0.000 0.000 0.012) 0.012 4.481 ( 0.000 0.000 0.298) 0.298 4.554 ( 0.000 0.000 -0.078) 0.078 4.575 ( 0.000 0.000 0.103) 0.103 4.681 ( 0.000 0.000 5.138) 5.138 4.713 ( 0.000 0.000 3.976) 3.976 4.767 ( 0.000 0.000 0.278) 0.278 4.780 ( 0.000 0.000 0.198) 0.198 4.880 ( 0.000 0.000 2.352) 2.352 5.098 ( 0.000 0.000 7.590) 7.590 5.247 ( 0.000 0.000 -4.349) 4.349 5.594 ( 0.000 0.000 -2.606) 2.606 ======================= Grid point 26 (11/36) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 9.975 0.000 8.854) 13.338 0.457 ( 9.742 0.000 12.582) 15.913 0.597 ( 9.250 0.000 17.462) 19.761 0.772 ( -7.620 0.000 6.203) 9.825 0.858 ( -8.441 0.000 3.318) 9.070 0.906 ( -0.099 0.000 -2.234) 2.236 1.056 ( 7.209 0.000 1.808) 7.433 1.154 ( 2.159 0.000 -0.455) 2.206 1.189 ( -0.422 0.000 -2.582) 2.616 1.231 ( -4.333 0.000 1.509) 4.588 1.251 ( 1.021 0.000 2.558) 2.754 1.320 ( -1.033 0.000 3.601) 3.746 1.414 ( -1.399 0.000 -5.227) 5.411 1.492 ( -0.830 0.000 -5.460) 5.523 1.492 ( 1.377 0.000 0.189) 1.390 1.594 ( -2.906 0.000 -0.923) 3.049 1.663 ( -0.769 0.000 2.370) 2.491 1.668 ( 1.822 0.000 1.140) 2.149 1.678 ( 1.659 0.000 -0.496) 1.731 1.734 ( -1.316 0.000 -0.996) 1.650 1.749 ( -0.232 0.000 -1.668) 1.684 1.796 ( -5.016 0.000 1.930) 5.374 1.850 ( 2.701 0.000 1.138) 2.931 1.856 ( 2.114 0.000 -2.564) 3.324 1.889 ( 0.520 0.000 -0.678) 0.855 1.951 ( -1.575 0.000 -2.382) 2.855 1.986 ( 1.183 0.000 -1.512) 1.920 2.016 ( 1.593 0.000 -3.641) 3.974 2.036 ( -2.244 0.000 -3.135) 3.856 2.065 ( -1.155 0.000 0.012) 1.155 2.080 ( -0.419 0.000 -0.528) 0.674 2.095 ( -2.209 0.000 0.857) 2.370 2.128 ( -0.279 0.000 1.871) 1.892 2.150 ( 1.422 0.000 -5.400) 5.584 2.200 ( -3.483 0.000 0.185) 3.488 2.207 ( -3.453 0.000 -4.069) 5.336 2.288 ( -0.411 0.000 0.002) 0.411 2.357 ( -0.043 0.000 -1.113) 1.113 2.391 ( 2.066 0.000 -1.882) 2.794 2.421 ( -1.150 0.000 0.043) 1.151 2.454 ( 1.852 0.000 2.548) 3.150 2.468 ( 1.045 0.000 -1.932) 2.197 2.520 ( 4.125 0.000 -0.013) 4.125 2.638 ( -0.310 0.000 -2.996) 3.012 2.676 ( -0.224 0.000 -1.471) 1.488 2.687 ( -0.033 0.000 -1.929) 1.929 2.695 ( -0.059 0.000 0.127) 0.140 2.753 ( -2.720 0.000 4.877) 5.585 2.802 ( 0.313 0.000 -2.145) 2.168 2.811 ( -2.665 0.000 -0.680) 2.751 2.852 ( -0.042 0.000 0.083) 0.093 2.890 ( -0.006 0.000 1.422) 1.422 2.899 ( 0.372 0.000 1.902) 1.938 2.959 ( -1.859 0.000 0.045) 1.859 2.992 ( -0.356 0.000 -2.083) 2.113 3.060 ( -2.690 0.000 -0.692) 2.778 3.079 ( 2.585 0.000 1.968) 3.249 3.151 ( -0.385 0.000 -0.864) 0.946 3.184 ( 0.245 0.000 4.355) 4.362 3.192 ( 0.409 0.000 4.842) 4.859 3.237 ( 4.123 0.000 -5.481) 6.858 3.258 ( 2.491 0.000 4.728) 5.344 3.276 ( 1.106 0.000 -1.778) 2.094 3.330 ( -1.421 0.000 -2.858) 3.192 3.372 ( -1.652 0.000 -2.249) 2.791 3.386 ( -4.190 0.000 1.058) 4.321 3.502 ( 0.436 0.000 -2.330) 2.371 3.517 ( 0.586 0.000 -2.808) 2.869 3.539 ( 3.451 0.000 -1.327) 3.697 3.590 ( 4.029 0.000 0.037) 4.030 3.627 ( -1.156 0.000 -2.232) 2.513 3.654 ( 0.872 0.000 -4.187) 4.277 3.705 ( 3.869 0.000 2.380) 4.543 3.832 ( 0.178 0.000 0.127) 0.219 3.843 ( 0.093 0.000 -0.661) 0.668 3.846 ( -0.045 0.000 -0.404) 0.406 3.873 ( -0.569 0.000 2.625) 2.686 3.910 ( 2.300 0.000 -0.511) 2.356 3.932 ( -2.810 0.000 3.637) 4.596 4.014 ( -0.996 0.000 1.384) 1.706 4.268 ( 0.119 0.000 -0.157) 0.197 4.273 ( -0.105 0.000 -0.277) 0.296 4.291 ( 0.773 0.000 0.223) 0.804 4.373 ( -1.568 0.000 -1.994) 2.537 4.457 ( 0.098 0.000 -0.463) 0.473 4.500 ( -0.651 0.000 -0.383) 0.755 4.564 ( -0.263 0.000 0.843) 0.883 4.596 ( -0.209 0.000 0.036) 0.212 4.680 ( 6.237 0.000 0.061) 6.237 4.746 ( 2.750 0.000 2.848) 3.959 4.768 ( 0.123 0.000 0.263) 0.291 4.777 ( -0.240 0.000 0.206) 0.316 4.859 ( -1.780 0.000 1.987) 2.668 5.016 ( -6.991 0.000 2.640) 7.473 5.315 ( 5.559 0.000 -0.053) 5.559 5.530 ( -5.114 0.000 1.191) 5.251 ======================= Grid point 27 (12/36) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.567 ( -9.778 0.000 8.777) 13.139 0.567 ( 9.778 0.000 8.777) 13.139 0.665 ( -11.375 0.000 7.148) 13.434 0.665 ( 11.375 0.000 7.148) 13.434 0.826 ( -8.765 0.000 5.248) 10.216 0.826 ( 8.765 0.000 5.248) 10.216 1.158 ( -3.414 0.000 0.889) 3.528 1.158 ( 3.414 0.000 0.889) 3.528 1.179 ( -0.722 0.000 -2.061) 2.184 1.179 ( 0.722 0.000 -2.061) 2.184 1.288 ( -2.340 0.000 3.529) 4.234 1.288 ( 2.340 0.000 3.529) 4.234 1.434 ( -3.751 0.000 -6.015) 7.088 1.434 ( 3.751 0.000 -6.015) 7.088 1.531 ( -2.912 0.000 -0.687) 2.992 1.531 ( 2.912 0.000 -0.687) 2.992 1.671 ( -1.887 0.000 3.205) 3.719 1.671 ( 1.887 0.000 3.205) 3.719 1.718 ( -2.706 0.000 -0.580) 2.767 1.718 ( 2.706 0.000 -0.580) 2.767 1.737 ( -2.156 0.000 -1.036) 2.392 1.737 ( 2.156 0.000 -1.036) 2.392 1.893 ( -1.337 0.000 -1.576) 2.067 1.893 ( 1.337 0.000 -1.576) 2.067 1.910 ( -2.875 0.000 -1.360) 3.181 1.910 ( 2.875 0.000 -1.360) 3.181 2.001 ( -0.773 0.000 -3.026) 3.123 2.001 ( 0.773 0.000 -3.026) 3.123 2.050 ( -2.103 0.000 -2.299) 3.116 2.050 ( 2.103 0.000 -2.299) 3.116 2.059 ( -0.532 0.000 1.220) 1.331 2.059 ( 0.532 0.000 1.220) 1.331 2.146 ( -2.139 0.000 1.724) 2.747 2.146 ( 2.139 0.000 1.724) 2.747 2.163 ( -1.265 0.000 -3.633) 3.847 2.163 ( 1.265 0.000 -3.633) 3.847 2.315 ( -2.963 0.000 -0.447) 2.996 2.315 ( 2.963 0.000 -0.447) 2.996 2.440 ( -2.870 0.000 -1.229) 3.122 2.440 ( 2.870 0.000 -1.229) 3.122 2.450 ( -2.726 0.000 -1.027) 2.913 2.450 ( 2.726 0.000 -1.027) 2.913 2.599 ( -3.755 0.000 -2.933) 4.765 2.599 ( 3.755 0.000 -2.933) 4.765 2.696 ( -1.027 0.000 2.487) 2.690 2.696 ( 1.027 0.000 2.487) 2.690 2.742 ( -2.496 0.000 -0.201) 2.504 2.742 ( 2.496 0.000 -0.201) 2.504 2.745 ( -4.608 0.000 -2.756) 5.370 2.745 ( 4.608 0.000 -2.756) 5.370 2.888 ( -1.860 0.000 2.064) 2.778 2.888 ( 1.860 0.000 2.064) 2.778 2.918 ( -2.222 0.000 1.418) 2.636 2.918 ( 2.222 0.000 1.418) 2.636 3.006 ( -2.196 0.000 -0.954) 2.394 3.006 ( 2.196 0.000 -0.954) 2.394 3.126 ( -2.135 0.000 0.204) 2.145 3.126 ( 2.135 0.000 0.204) 2.145 3.193 ( -0.347 0.000 4.259) 4.273 3.193 ( 0.347 0.000 4.259) 4.273 3.282 ( -1.497 0.000 -0.615) 1.619 3.282 ( 1.497 0.000 -0.615) 1.619 3.314 ( -3.438 0.000 2.825) 4.449 3.314 ( 3.438 0.000 2.825) 4.449 3.332 ( -2.151 0.000 -6.390) 6.742 3.332 ( 2.151 0.000 -6.390) 6.742 3.514 ( -0.637 0.000 -2.353) 2.438 3.514 ( 0.637 0.000 -2.353) 2.438 3.594 ( -2.346 0.000 -1.888) 3.011 3.594 ( 2.346 0.000 -1.888) 3.011 3.649 ( -1.879 0.000 -2.106) 2.822 3.649 ( 1.879 0.000 -2.106) 2.822 3.792 ( -4.213 0.000 1.846) 4.600 3.792 ( 4.213 0.000 1.846) 4.600 3.845 ( -0.095 0.000 -0.539) 0.547 3.845 ( 0.095 0.000 -0.539) 0.547 3.884 ( -1.827 0.000 3.870) 4.280 3.884 ( 1.827 0.000 3.870) 4.280 3.970 ( -3.342 0.000 0.557) 3.388 3.970 ( 3.342 0.000 0.557) 3.388 4.270 ( -0.159 0.000 -0.215) 0.268 4.270 ( 0.159 0.000 -0.215) 0.268 4.324 ( -2.755 0.000 -0.736) 2.852 4.324 ( 2.755 0.000 -0.736) 2.852 4.471 ( -1.472 0.000 0.167) 1.482 4.471 ( 1.472 0.000 0.167) 1.482 4.571 ( -1.177 0.000 1.734) 2.096 4.571 ( 1.177 0.000 1.734) 2.096 4.772 ( -0.259 0.000 0.231) 0.347 4.772 ( 0.259 0.000 0.231) 0.347 4.794 ( -0.848 0.000 2.146) 2.308 4.794 ( 0.848 0.000 2.146) 2.308 4.870 ( -7.146 0.000 -2.088) 7.445 4.870 ( 7.146 0.000 -2.088) 7.445 5.426 ( -5.902 0.000 1.871) 6.192 5.426 ( 5.902 0.000 1.871) 6.192 ======================= Grid point 30 (13/36) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 12.532 6.409) 14.076 0.434 ( 0.000 11.910 7.581) 14.119 0.844 ( 0.000 16.916 11.055) 20.208 0.909 ( 0.000 3.550 -1.055) 3.703 0.942 ( 0.000 2.137 3.245) 3.885 0.953 ( 0.000 5.097 3.989) 6.472 1.088 ( 0.000 0.519 0.799) 0.952 1.151 ( 0.000 7.338 -0.178) 7.340 1.153 ( 0.000 2.401 0.723) 2.507 1.263 ( 0.000 1.096 2.068) 2.341 1.285 ( 0.000 -0.770 1.046) 1.299 1.308 ( 0.000 -3.323 0.787) 3.415 1.372 ( 0.000 -7.573 -2.525) 7.983 1.483 ( 0.000 2.711 -2.805) 3.902 1.490 ( 0.000 0.129 1.062) 1.070 1.612 ( 0.000 -4.520 2.058) 4.966 1.621 ( 0.000 0.633 1.518) 1.645 1.660 ( 0.000 -5.420 -0.858) 5.488 1.671 ( 0.000 -1.567 -2.870) 3.270 1.707 ( 0.000 2.183 0.151) 2.188 1.777 ( 0.000 9.087 -0.720) 9.115 1.788 ( 0.000 -5.486 -7.107) 8.978 1.825 ( 0.000 1.184 0.765) 1.410 1.877 ( 0.000 -1.607 -1.723) 2.356 1.905 ( 0.000 0.875 -1.363) 1.620 1.933 ( 0.000 -2.570 -1.790) 3.132 1.983 ( 0.000 0.219 -2.207) 2.217 2.015 ( 0.000 -3.639 -2.419) 4.369 2.033 ( 0.000 1.614 -0.110) 1.618 2.087 ( 0.000 3.029 0.940) 3.171 2.093 ( 0.000 -0.773 1.142) 1.379 2.110 ( 0.000 1.304 0.482) 1.390 2.154 ( 0.000 2.718 1.018) 2.902 2.158 ( 0.000 -5.700 -2.893) 6.392 2.209 ( 0.000 5.487 -0.054) 5.487 2.265 ( 0.000 4.157 -3.967) 5.746 2.270 ( 0.000 -1.649 -0.772) 1.820 2.367 ( 0.000 -1.671 -3.762) 4.116 2.385 ( 0.000 2.563 2.231) 3.399 2.406 ( 0.000 1.875 2.451) 3.086 2.482 ( 0.000 3.015 2.032) 3.636 2.520 ( 0.000 3.856 0.352) 3.872 2.548 ( 0.000 1.447 -1.715) 2.244 2.643 ( 0.000 2.265 3.070) 3.815 2.646 ( 0.000 -3.511 2.159) 4.122 2.693 ( 0.000 -1.201 -4.840) 4.987 2.724 ( 0.000 -6.252 -2.272) 6.652 2.735 ( 0.000 2.685 1.123) 2.910 2.750 ( 0.000 -2.422 0.679) 2.516 2.798 ( 0.000 -1.687 -0.947) 1.935 2.800 ( 0.000 -3.962 0.687) 4.021 2.876 ( 0.000 -1.494 1.038) 1.819 2.902 ( 0.000 -0.813 -1.040) 1.320 2.970 ( 0.000 -0.461 -0.884) 0.997 3.053 ( 0.000 0.485 0.564) 0.744 3.078 ( 0.000 -1.307 3.395) 3.638 3.102 ( 0.000 3.434 -0.949) 3.562 3.109 ( 0.000 0.171 -0.398) 0.434 3.141 ( 0.000 1.304 -0.185) 1.317 3.207 ( 0.000 1.421 3.091) 3.402 3.236 ( 0.000 0.566 -2.519) 2.582 3.266 ( 0.000 4.107 2.751) 4.943 3.271 ( 0.000 1.978 2.691) 3.339 3.336 ( 0.000 -0.410 -2.239) 2.276 3.385 ( 0.000 -0.367 2.258) 2.288 3.458 ( 0.000 -1.000 -2.546) 2.735 3.462 ( 0.000 -3.558 0.031) 3.559 3.465 ( 0.000 -2.709 1.729) 3.214 3.501 ( 0.000 0.828 -1.738) 1.925 3.526 ( 0.000 2.096 -1.158) 2.395 3.555 ( 0.000 -3.735 1.238) 3.935 3.633 ( 0.000 -0.927 -4.647) 4.739 3.733 ( 0.000 -4.682 -1.649) 4.964 3.787 ( 0.000 3.655 -4.894) 6.108 3.788 ( 0.000 -3.789 -0.656) 3.845 3.818 ( 0.000 -2.434 0.403) 2.467 3.858 ( 0.000 -1.769 1.290) 2.189 3.887 ( 0.000 -2.801 2.847) 3.994 3.914 ( 0.000 -2.271 -1.926) 2.977 3.953 ( 0.000 1.877 -2.301) 2.970 4.231 ( 0.000 -1.968 -0.085) 1.970 4.244 ( 0.000 -0.443 -2.052) 2.100 4.380 ( 0.000 -9.748 0.089) 9.748 4.381 ( 0.000 -10.103 -0.195) 10.105 4.461 ( 0.000 -1.389 0.092) 1.392 4.463 ( 0.000 0.599 -0.315) 0.677 4.537 ( 0.000 5.509 3.433) 6.491 4.612 ( 0.000 9.196 -4.305) 10.153 4.705 ( 0.000 8.755 -0.524) 8.771 4.742 ( 0.000 2.691 3.808) 4.663 4.851 ( 0.000 2.439 -0.195) 2.447 4.945 ( 0.000 7.980 -0.033) 7.980 5.037 ( 0.000 0.500 2.405) 2.457 5.058 ( 0.000 6.700 6.461) 9.308 5.185 ( 0.000 -5.661 -3.925) 6.889 5.515 ( 0.000 -4.408 -1.043) 4.530 ======================= Grid point 31 (14/36) ======================= q-point: ( 0.25 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 6.169 6.147 7.951) 11.792 0.535 ( 6.570 11.710 6.883) 15.089 0.813 ( -6.333 2.891 5.353) 8.782 0.854 ( -7.531 1.136 0.790) 7.657 0.933 ( 5.898 19.490 9.498) 22.469 1.042 ( 2.105 -0.657 -0.214) 2.216 1.050 ( 0.584 4.875 0.921) 4.995 1.112 ( -2.295 -0.446 -1.423) 2.737 1.178 ( 1.504 1.421 -1.304) 2.445 1.253 ( -2.756 -0.005 1.066) 2.954 1.282 ( 1.817 2.557 3.242) 4.511 1.321 ( 0.523 -0.908 1.752) 2.042 1.398 ( 1.627 -4.504 -2.489) 5.397 1.451 ( -2.555 2.208 -2.760) 4.361 1.524 ( 3.006 2.167 -1.087) 3.862 1.587 ( -0.592 -2.452 2.865) 3.818 1.641 ( -0.889 -0.933 -1.577) 2.037 1.655 ( -0.349 -2.019 1.369) 2.464 1.672 ( 1.582 -4.510 -0.877) 4.859 1.735 ( -0.037 3.066 -0.568) 3.119 1.787 ( -1.009 1.465 -1.420) 2.276 1.793 ( 3.490 0.515 -2.492) 4.319 1.818 ( -2.020 1.758 -2.223) 3.480 1.861 ( 0.504 -0.793 0.274) 0.979 1.899 ( 0.811 1.475 -3.850) 4.202 1.933 ( -1.816 -4.299 0.089) 4.667 1.969 ( -0.068 0.875 -2.059) 2.238 2.004 ( -1.690 0.028 -3.247) 3.661 2.027 ( -0.324 -0.896 -0.071) 0.956 2.069 ( -1.449 -0.985 0.191) 1.763 2.094 ( -0.848 -0.589 1.029) 1.457 2.106 ( -1.572 -0.938 -1.624) 2.447 2.121 ( -0.097 3.137 0.389) 3.162 2.147 ( -1.766 -3.578 -1.041) 4.123 2.207 ( 0.093 5.427 0.302) 5.436 2.227 ( -2.076 3.329 -2.755) 4.794 2.309 ( 1.973 -0.427 -1.262) 2.381 2.334 ( -1.943 4.257 1.068) 4.800 2.415 ( 1.535 -0.817 -0.472) 1.802 2.427 ( 2.117 2.391 0.059) 3.193 2.469 ( -0.374 0.793 1.305) 1.572 2.542 ( 0.358 0.417 -2.143) 2.212 2.556 ( 1.058 4.426 0.741) 4.611 2.611 ( -1.752 -2.969 -0.122) 3.450 2.657 ( -2.444 -0.518 -2.032) 3.220 2.663 ( 1.723 -0.333 2.988) 3.465 2.713 ( -0.036 -3.071 1.281) 3.328 2.718 ( -1.393 -2.568 -1.597) 3.329 2.780 ( -1.167 0.710 -1.593) 2.098 2.797 ( 0.845 -1.557 -0.446) 1.827 2.817 ( 2.632 -2.275 1.259) 3.700 2.885 ( -1.485 -0.286 -0.884) 1.751 2.905 ( 2.082 -0.688 2.028) 2.987 2.962 ( -1.367 0.224 0.170) 1.396 3.059 ( -0.042 1.249 0.122) 1.256 3.070 ( -0.968 3.372 -0.342) 3.525 3.092 ( 0.078 0.091 0.537) 0.551 3.135 ( -0.458 -0.249 0.452) 0.690 3.143 ( 3.136 -4.041 -0.386) 5.130 3.224 ( 1.127 0.735 1.548) 2.051 3.246 ( 0.588 2.656 -0.801) 2.836 3.261 ( 0.520 2.342 0.046) 2.400 3.289 ( 0.084 -0.426 0.117) 0.449 3.322 ( -0.054 1.652 1.326) 2.119 3.357 ( -2.237 -0.467 -0.481) 2.335 3.400 ( -2.868 0.301 0.804) 2.994 3.474 ( -0.126 -1.391 -0.711) 1.567 3.484 ( 0.558 -2.116 -1.973) 2.946 3.536 ( 2.537 -3.615 0.197) 4.420 3.556 ( 1.869 -2.085 -0.615) 2.867 3.585 ( 3.764 -0.902 -0.079) 3.871 3.662 ( 2.115 -0.176 -3.185) 3.828 3.728 ( -0.736 -0.451 -3.024) 3.145 3.773 ( -0.008 -2.522 -0.673) 2.611 3.797 ( -1.315 -2.037 -0.883) 2.581 3.811 ( -0.690 -1.555 -1.005) 1.976 3.859 ( 0.552 -0.962 1.721) 2.048 3.870 ( -0.214 -3.369 0.855) 3.483 3.913 ( -0.408 -0.878 1.334) 1.648 3.950 ( -0.791 -0.770 -2.176) 2.440 4.224 ( -0.514 -1.355 -0.438) 1.514 4.234 ( -0.701 -0.743 -0.809) 1.302 4.379 ( 0.042 -9.392 -0.010) 9.392 4.382 ( 0.037 -10.136 -0.058) 10.136 4.451 ( 0.695 0.152 0.506) 0.873 4.492 ( 0.187 2.650 -0.465) 2.697 4.554 ( 1.791 7.403 2.162) 7.917 4.657 ( -1.824 8.834 -1.462) 9.138 4.679 ( 4.735 1.797 -1.598) 5.311 4.754 ( 0.055 4.808 3.980) 6.242 4.807 ( -2.928 1.834 0.798) 3.546 4.959 ( -3.764 0.006 1.136) 3.931 4.974 ( -0.680 4.255 0.464) 4.334 5.042 ( -1.018 11.210 1.427) 11.346 5.254 ( 5.544 -4.961 -0.300) 7.446 5.466 ( -4.516 -4.066 0.184) 6.080 ======================= Grid point 32 (15/36) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -7.019 2.864 7.267) 10.502 0.614 ( 7.019 2.864 7.267) 10.502 0.702 ( -3.488 6.048 4.807) 8.477 0.702 ( 3.488 6.048 4.807) 8.477 1.028 ( -2.599 11.028 2.582) 11.621 1.028 ( 2.599 11.028 2.582) 11.621 1.084 ( -0.764 -3.543 -1.667) 3.990 1.084 ( 0.764 -3.543 -1.667) 3.990 1.207 ( -1.555 1.504 -0.303) 2.185 1.207 ( 1.555 1.504 -0.303) 2.185 1.316 ( -1.184 1.891 3.305) 3.988 1.316 ( 1.184 1.891 3.305) 3.988 1.418 ( -0.782 -0.342 -2.991) 3.110 1.418 ( 0.782 -0.342 -2.991) 3.110 1.579 ( -3.103 1.774 -2.104) 4.148 1.579 ( 3.103 1.774 -2.104) 4.148 1.625 ( -2.320 -2.297 3.461) 4.757 1.625 ( 2.320 -2.297 3.461) 4.757 1.714 ( -3.161 0.273 0.369) 3.194 1.714 ( 3.161 0.273 0.369) 3.194 1.780 ( -2.516 0.331 -2.425) 3.510 1.780 ( 2.516 0.331 -2.425) 3.510 1.875 ( -3.574 1.305 -2.256) 4.424 1.875 ( 3.574 1.305 -2.256) 4.424 1.895 ( -2.057 -1.807 -0.135) 2.741 1.895 ( 2.057 -1.807 -0.135) 2.741 1.972 ( -0.852 -0.289 -3.575) 3.686 1.972 ( 0.852 -0.289 -3.575) 3.686 2.039 ( -1.518 -1.146 -0.804) 2.064 2.039 ( 1.518 -1.146 -0.804) 2.064 2.095 ( -1.766 1.740 -0.804) 2.606 2.095 ( 1.766 1.740 -0.804) 2.606 2.112 ( -1.443 -3.253 0.158) 3.563 2.112 ( 1.443 -3.253 0.158) 3.563 2.209 ( -0.382 4.457 0.089) 4.474 2.209 ( 0.382 4.457 0.089) 4.474 2.321 ( -0.164 2.764 -0.708) 2.858 2.321 ( 0.164 2.764 -0.708) 2.858 2.438 ( -1.850 -0.131 0.965) 2.091 2.438 ( 1.850 -0.131 0.965) 2.091 2.504 ( -3.979 3.504 -2.158) 5.725 2.504 ( 3.979 3.504 -2.158) 5.725 2.578 ( -1.974 -2.338 -0.698) 3.138 2.578 ( 1.974 -2.338 -0.698) 3.138 2.671 ( -2.653 -2.599 -0.086) 3.714 2.671 ( 2.653 -2.599 -0.086) 3.714 2.702 ( -1.531 -2.336 2.869) 4.004 2.702 ( 1.531 -2.336 2.869) 4.004 2.783 ( -1.547 1.403 -3.180) 3.804 2.783 ( 1.547 1.403 -3.180) 3.804 2.860 ( -1.359 -1.146 0.882) 1.984 2.860 ( 1.359 -1.146 0.882) 1.984 2.936 ( -1.195 0.590 2.172) 2.548 2.936 ( 1.195 0.590 2.172) 2.548 3.054 ( -0.806 2.862 -0.925) 3.114 3.054 ( 0.806 2.862 -0.925) 3.114 3.110 ( -1.696 -0.572 1.245) 2.180 3.110 ( 1.696 -0.572 1.245) 2.180 3.219 ( -3.652 -1.846 -1.185) 4.260 3.219 ( 3.652 -1.846 -1.185) 4.260 3.246 ( -0.604 -0.469 0.155) 0.780 3.246 ( 0.604 -0.469 0.155) 0.780 3.313 ( -2.299 1.370 -1.767) 3.207 3.313 ( 2.299 1.370 -1.767) 3.207 3.351 ( -2.247 2.055 2.243) 3.781 3.351 ( 2.247 2.055 2.243) 3.781 3.480 ( -0.618 -2.173 -1.450) 2.685 3.480 ( 0.618 -2.173 -1.450) 2.685 3.570 ( -0.796 -4.566 -0.768) 4.698 3.570 ( 0.796 -4.566 -0.768) 4.698 3.658 ( -2.778 1.593 -2.019) 3.786 3.658 ( 2.778 1.593 -2.019) 3.786 3.747 ( -2.943 -2.494 -0.312) 3.870 3.747 ( 2.943 -2.494 -0.312) 3.870 3.786 ( -0.942 -2.121 0.130) 2.324 3.786 ( 0.942 -2.121 0.130) 2.324 3.877 ( -0.710 -0.644 0.921) 1.329 3.877 ( 0.710 -0.644 0.921) 1.329 3.919 ( -1.846 -2.469 -0.484) 3.121 3.919 ( 1.846 -2.469 -0.484) 3.121 4.222 ( -0.394 -0.953 -0.610) 1.198 4.222 ( 0.394 -0.953 -0.610) 1.198 4.381 ( -0.137 -9.624 0.001) 9.625 4.381 ( 0.137 -9.624 0.001) 9.625 4.476 ( -1.500 1.956 0.316) 2.486 4.476 ( 1.500 1.956 0.316) 2.486 4.599 ( -3.003 10.354 0.663) 10.801 4.599 ( 3.003 10.354 0.663) 10.801 4.753 ( -1.927 1.258 3.460) 4.155 4.753 ( 1.927 1.258 3.460) 4.155 4.831 ( -7.053 -2.021 -1.011) 7.406 4.831 ( 7.053 -2.021 -1.011) 7.406 5.012 ( -2.166 10.075 -0.376) 10.312 5.012 ( 2.166 10.075 -0.376) 10.312 5.365 ( -5.910 -4.352 0.843) 7.388 5.365 ( 5.910 -4.352 0.843) 7.388 ======================= Grid point 35 (16/36) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 12.428 2.249) 12.630 0.751 ( 0.000 14.650 -1.018) 14.686 0.900 ( 0.000 -1.403 -0.222) 1.420 0.968 ( 0.000 -2.378 -0.949) 2.560 0.981 ( 0.000 1.321 0.738) 1.513 1.063 ( 0.000 2.725 2.406) 3.635 1.126 ( 0.000 -11.137 -1.840) 11.288 1.173 ( 0.000 -5.681 1.454) 5.864 1.194 ( 0.000 -0.069 -1.381) 1.383 1.222 ( 0.000 -2.672 1.724) 3.180 1.298 ( 0.000 1.644 4.164) 4.476 1.341 ( 0.000 0.732 4.332) 4.393 1.342 ( 0.000 15.865 5.054) 16.651 1.517 ( 0.000 1.671 -0.020) 1.671 1.521 ( 0.000 -2.846 -0.690) 2.929 1.541 ( 0.000 3.192 -2.772) 4.228 1.581 ( 0.000 2.118 -1.876) 2.829 1.650 ( 0.000 -5.428 -3.378) 6.394 1.654 ( 0.000 0.131 2.214) 2.218 1.713 ( 0.000 -2.881 -4.218) 5.108 1.750 ( 0.000 -0.727 -0.173) 0.747 1.750 ( 0.000 1.392 0.586) 1.510 1.853 ( 0.000 0.144 -3.040) 3.043 1.862 ( 0.000 0.002 -2.729) 2.729 1.921 ( 0.000 -2.888 -5.098) 5.859 1.941 ( 0.000 -6.365 1.859) 6.630 1.956 ( 0.000 4.346 1.129) 4.490 2.009 ( 0.000 -1.430 0.128) 1.436 2.016 ( 0.000 1.193 -0.984) 1.546 2.071 ( 0.000 -3.699 2.903) 4.702 2.103 ( 0.000 1.254 1.379) 1.864 2.140 ( 0.000 2.055 -2.366) 3.134 2.171 ( 0.000 10.120 -1.291) 10.202 2.292 ( 0.000 5.729 -1.073) 5.829 2.314 ( 0.000 3.734 -0.150) 3.737 2.316 ( 0.000 3.032 -0.460) 3.067 2.332 ( 0.000 3.086 -1.089) 3.272 2.376 ( 0.000 1.035 -4.139) 4.266 2.440 ( 0.000 2.140 2.184) 3.058 2.460 ( 0.000 -0.009 2.973) 2.973 2.489 ( 0.000 -1.211 1.890) 2.245 2.525 ( 0.000 -0.406 1.537) 1.589 2.541 ( 0.000 -5.790 -0.940) 5.866 2.568 ( 0.000 -5.729 0.101) 5.730 2.576 ( 0.000 -0.339 2.433) 2.456 2.643 ( 0.000 -2.090 -1.716) 2.704 2.692 ( 0.000 -1.168 1.790) 2.138 2.722 ( 0.000 1.428 -0.043) 1.429 2.749 ( 0.000 -0.673 2.396) 2.488 2.756 ( 0.000 -1.198 1.414) 1.854 2.798 ( 0.000 -0.241 0.685) 0.727 2.855 ( 0.000 -3.336 -1.196) 3.544 2.864 ( 0.000 3.387 0.632) 3.445 2.936 ( 0.000 -2.265 -0.568) 2.335 3.043 ( 0.000 -1.194 1.779) 2.143 3.065 ( 0.000 -2.714 -1.089) 2.925 3.088 ( 0.000 2.517 -1.586) 2.975 3.119 ( 0.000 0.159 0.186) 0.245 3.208 ( 0.000 1.772 0.447) 1.827 3.215 ( 0.000 -0.429 0.794) 0.902 3.247 ( 0.000 -0.799 -2.399) 2.529 3.278 ( 0.000 -2.008 -2.918) 3.542 3.328 ( 0.000 2.404 -0.259) 2.418 3.365 ( 0.000 -0.094 0.324) 0.337 3.383 ( 0.000 -0.599 0.012) 0.599 3.386 ( 0.000 -1.649 -1.522) 2.244 3.432 ( 0.000 0.857 -0.528) 1.006 3.464 ( 0.000 4.295 2.036) 4.753 3.483 ( 0.000 -1.430 0.355) 1.473 3.585 ( 0.000 2.826 -1.465) 3.183 3.597 ( 0.000 -0.450 -0.294) 0.537 3.599 ( 0.000 2.856 -1.418) 3.189 3.646 ( 0.000 -2.589 -2.580) 3.656 3.729 ( 0.000 -5.604 0.554) 5.631 3.759 ( 0.000 0.856 0.039) 0.857 3.778 ( 0.000 -1.807 -0.165) 1.815 3.813 ( 0.000 -2.968 2.695) 4.009 3.818 ( 0.000 -2.073 2.216) 3.035 3.936 ( 0.000 2.565 -5.686) 6.238 3.974 ( 0.000 -0.472 -3.122) 3.157 4.183 ( 0.000 -1.165 -0.425) 1.240 4.215 ( 0.000 -4.176 -0.835) 4.258 4.232 ( 0.000 -0.806 -2.238) 2.379 4.246 ( 0.000 -2.615 -1.503) 3.016 4.442 ( 0.000 -0.041 0.832) 0.833 4.457 ( 0.000 -1.016 1.700) 1.980 4.635 ( 0.000 4.813 3.916) 6.205 4.704 ( 0.000 0.067 2.411) 2.412 4.800 ( 0.000 3.436 4.378) 5.565 4.871 ( 0.000 4.044 -4.956) 6.397 4.915 ( 0.000 -4.751 4.831) 6.776 4.983 ( 0.000 7.162 1.057) 7.240 4.997 ( 0.000 -5.610 -4.401) 7.130 5.077 ( 0.000 -1.331 -0.183) 1.344 5.279 ( 0.000 8.398 0.596) 8.419 5.421 ( 0.000 -4.845 -1.155) 4.981 ======================= Grid point 36 (17/36) ======================= q-point: ( 0.25 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -1.046 11.910 0.641) 11.973 0.821 ( 3.824 11.028 2.196) 11.877 0.842 ( -6.232 1.915 0.039) 6.520 0.901 ( -3.595 -3.996 0.467) 5.396 0.952 ( -2.946 -3.163 -1.774) 4.672 1.014 ( -4.155 3.125 1.892) 5.533 1.115 ( 0.157 -7.139 0.736) 7.179 1.147 ( -1.848 -5.693 2.572) 6.514 1.262 ( 4.787 0.010 1.125) 4.918 1.278 ( 3.742 2.527 1.632) 4.801 1.311 ( 1.170 3.318 2.389) 4.253 1.343 ( 0.778 0.705 3.219) 3.386 1.386 ( 3.472 8.565 0.659) 9.265 1.499 ( -2.534 2.254 -2.134) 4.007 1.522 ( -0.226 -3.268 -0.614) 3.332 1.573 ( 1.458 -0.541 0.414) 1.609 1.591 ( 0.254 0.579 -3.744) 3.797 1.630 ( 2.746 -0.468 -1.813) 3.324 1.684 ( 1.827 3.567 -0.439) 4.031 1.727 ( 0.705 1.197 -3.472) 3.740 1.757 ( 1.504 -3.727 -1.185) 4.190 1.786 ( 1.675 -1.794 -1.023) 2.659 1.833 ( -1.772 -0.899 -1.736) 2.639 1.862 ( -1.735 0.567 -2.381) 3.000 1.874 ( -1.770 -1.365 -2.848) 3.621 1.919 ( -1.938 -2.743 2.285) 4.062 1.956 ( 0.324 -0.313 -1.257) 1.335 2.003 ( -1.444 -3.069 -0.882) 3.504 2.040 ( 1.791 1.597 1.556) 2.860 2.064 ( -0.249 -0.577 2.490) 2.568 2.097 ( -0.505 1.299 2.187) 2.593 2.115 ( -2.193 1.119 -1.252) 2.762 2.171 ( 0.346 10.384 -0.947) 10.433 2.246 ( -3.156 6.682 0.026) 7.390 2.303 ( -0.734 1.508 -0.136) 1.683 2.319 ( -1.202 2.675 -1.448) 3.270 2.359 ( 2.307 2.984 -0.259) 3.781 2.389 ( 0.805 -0.056 -2.332) 2.467 2.423 ( -1.210 2.071 0.105) 2.401 2.466 ( -2.029 -0.289 0.664) 2.155 2.481 ( 2.338 0.741 0.470) 2.498 2.509 ( 0.075 -1.651 0.581) 1.752 2.544 ( -0.918 -1.967 1.363) 2.563 2.559 ( 0.831 -5.520 1.721) 5.841 2.599 ( -0.258 -2.986 0.438) 3.028 2.640 ( -0.322 -2.772 0.419) 2.822 2.651 ( -1.731 -0.536 1.392) 2.285 2.682 ( -4.404 -0.913 1.250) 4.668 2.762 ( 2.157 0.369 -0.145) 2.193 2.779 ( 0.908 0.582 0.395) 1.148 2.815 ( 1.566 -1.500 0.757) 2.297 2.845 ( -0.475 -2.822 -0.305) 2.877 2.920 ( 3.887 2.925 0.300) 4.874 2.965 ( 1.912 0.199 -0.801) 2.082 3.045 ( 0.579 -2.178 0.557) 2.322 3.063 ( 0.302 -2.584 0.353) 2.626 3.084 ( 0.091 1.462 -0.286) 1.493 3.108 ( -1.083 0.119 -0.008) 1.089 3.175 ( -3.128 0.889 0.973) 3.394 3.197 ( -2.473 -2.356 -0.170) 3.420 3.264 ( 1.472 0.184 -2.637) 3.025 3.286 ( 1.642 -0.367 -2.120) 2.706 3.322 ( -0.631 2.058 -1.012) 2.379 3.362 ( -0.349 -0.816 0.668) 1.110 3.366 ( -0.245 0.760 0.140) 0.811 3.393 ( -0.702 -1.058 0.035) 1.270 3.419 ( -0.416 -0.313 -0.570) 0.772 3.459 ( -1.426 -1.777 1.189) 2.570 3.504 ( 2.773 4.407 0.372) 5.220 3.577 ( -0.833 4.187 -1.346) 4.476 3.627 ( 2.064 2.165 -1.599) 3.392 3.638 ( 2.911 -4.098 -0.966) 5.119 3.667 ( 2.156 -0.956 -1.593) 2.846 3.747 ( 0.127 -2.163 -0.175) 2.174 3.758 ( 0.341 -1.602 0.896) 1.867 3.767 ( 0.591 -1.077 -0.573) 1.355 3.819 ( -0.200 -2.434 1.676) 2.962 3.826 ( 1.470 -2.167 1.062) 2.826 3.903 ( -3.115 2.267 -4.353) 5.813 3.947 ( -2.801 -0.969 -2.676) 3.993 4.186 ( 0.376 -0.952 -0.711) 1.247 4.214 ( -0.263 -2.437 -1.319) 2.784 4.224 ( -0.389 -2.352 -1.383) 2.756 4.241 ( -0.541 -3.023 -1.408) 3.378 4.472 ( 3.434 2.056 0.735) 4.070 4.524 ( 5.675 -1.585 0.255) 5.898 4.626 ( -1.285 4.761 2.761) 5.652 4.717 ( 0.879 -0.559 2.445) 2.657 4.775 ( -1.069 2.165 1.935) 3.094 4.827 ( -4.584 -1.507 0.757) 4.884 4.854 ( -4.330 0.087 1.399) 4.551 4.894 ( -4.300 0.946 3.944) 5.911 5.099 ( 5.349 3.529 -2.178) 6.769 5.156 ( 6.597 -2.310 -1.686) 7.191 5.258 ( -2.201 7.544 0.075) 7.859 5.382 ( -3.933 -4.110 -1.195) 5.812 ======================= Grid point 37 (18/36) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -5.907 6.580 0.811) 8.880 0.711 ( 5.907 6.580 0.811) 8.880 0.865 ( -0.960 -1.316 0.855) 1.839 0.865 ( 0.960 -1.316 0.855) 1.839 0.942 ( -2.643 3.296 0.904) 4.321 0.942 ( 2.643 3.296 0.904) 4.321 1.123 ( -0.839 -5.989 2.551) 6.563 1.123 ( 0.839 -5.989 2.551) 6.563 1.314 ( -0.615 4.408 1.320) 4.642 1.314 ( 0.615 4.408 1.320) 4.642 1.344 ( -1.123 0.384 2.142) 2.449 1.344 ( 1.123 0.384 2.142) 2.449 1.444 ( -2.877 3.571 -1.884) 4.958 1.444 ( 2.877 3.571 -1.884) 4.958 1.535 ( -1.994 -3.537 -0.904) 4.160 1.535 ( 1.994 -3.537 -0.904) 4.160 1.656 ( -2.564 4.035 -3.944) 6.198 1.656 ( 2.564 4.035 -3.944) 6.198 1.718 ( -2.006 -0.636 -1.615) 2.653 1.718 ( 2.006 -0.636 -1.615) 2.653 1.774 ( -2.517 -0.072 -2.489) 3.541 1.774 ( 2.517 -0.072 -2.489) 3.541 1.837 ( -1.455 -4.273 -1.573) 4.780 1.837 ( 1.455 -4.273 -1.573) 4.780 1.878 ( -2.086 2.120 1.291) 3.243 1.878 ( 2.086 2.120 1.291) 3.243 1.967 ( -1.332 -4.087 -1.092) 4.435 1.967 ( 1.332 -4.087 -1.092) 4.435 2.070 ( -1.457 2.990 1.779) 3.772 2.070 ( 1.457 2.990 1.779) 3.772 2.083 ( -1.272 2.014 2.200) 3.243 2.083 ( 1.272 2.014 2.200) 3.243 2.194 ( -2.148 7.337 -0.333) 7.653 2.194 ( 2.148 7.337 -0.333) 7.653 2.298 ( -0.552 1.052 -0.582) 1.323 2.298 ( 0.552 1.052 -0.582) 1.323 2.392 ( -0.973 1.049 -0.862) 1.670 2.392 ( 0.973 1.049 -0.862) 1.670 2.423 ( -1.936 0.326 -0.331) 1.991 2.423 ( 1.936 0.326 -0.331) 1.991 2.513 ( -0.972 -1.591 -0.302) 1.888 2.513 ( 0.972 -1.591 -0.302) 1.888 2.561 ( -2.664 -0.727 0.289) 2.776 2.561 ( 2.664 -0.727 0.289) 2.776 2.598 ( -3.489 -1.764 2.059) 4.419 2.598 ( 3.489 -1.764 2.059) 4.419 2.639 ( -0.369 -2.928 1.337) 3.240 2.639 ( 0.369 -2.928 1.337) 3.240 2.789 ( -0.387 0.558 -0.302) 0.743 2.789 ( 0.387 0.558 -0.302) 0.743 2.836 ( -0.574 -2.553 0.110) 2.619 2.836 ( 0.574 -2.553 0.110) 2.619 2.971 ( -1.334 3.677 0.047) 3.912 2.971 ( 1.334 3.677 0.047) 3.912 3.062 ( -1.370 -3.013 -0.395) 3.334 3.062 ( 1.370 -3.013 -0.395) 3.334 3.111 ( -1.127 0.305 1.014) 1.546 3.111 ( 1.127 0.305 1.014) 1.546 3.131 ( -2.651 -2.062 -0.037) 3.359 3.131 ( 2.651 -2.062 -0.037) 3.359 3.294 ( -1.493 2.029 -1.912) 3.162 3.294 ( 1.493 2.029 -1.912) 3.162 3.337 ( -2.219 -1.615 -1.283) 3.029 3.337 ( 2.219 -1.615 -1.283) 3.029 3.375 ( -0.868 1.847 1.272) 2.405 3.375 ( 0.868 1.847 1.272) 2.405 3.429 ( -1.381 -2.644 0.373) 3.007 3.429 ( 1.381 -2.644 0.373) 3.007 3.551 ( -1.972 4.498 -0.519) 4.939 3.551 ( 1.972 4.498 -0.519) 4.939 3.658 ( -0.968 -3.369 -0.994) 3.643 3.658 ( 0.968 -3.369 -0.994) 3.643 3.714 ( -2.476 1.358 -0.752) 2.922 3.714 ( 2.476 1.358 -0.752) 2.922 3.781 ( -1.347 -2.114 -0.166) 2.513 3.781 ( 1.347 -2.114 -0.166) 2.513 3.835 ( -2.775 0.412 -1.501) 3.182 3.835 ( 2.775 0.412 -1.501) 3.182 3.881 ( -3.488 -1.884 -0.971) 4.082 3.881 ( 3.488 -1.884 -0.971) 4.082 4.199 ( -0.952 -0.635 -1.286) 1.722 4.199 ( 0.952 -0.635 -1.286) 1.722 4.229 ( -0.589 -3.803 -1.130) 4.011 4.229 ( 0.589 -3.803 -1.130) 4.011 4.551 ( -4.092 5.031 0.122) 6.486 4.551 ( 4.092 5.031 0.122) 6.486 4.664 ( -6.165 -3.720 -0.171) 7.202 4.664 ( 6.165 -3.720 -0.171) 7.202 4.789 ( -2.257 1.505 3.108) 4.126 4.789 ( 2.257 1.505 3.108) 4.126 4.813 ( -3.658 0.038 4.594) 5.873 4.813 ( 3.658 0.038 4.594) 5.873 5.193 ( -4.281 6.040 -1.474) 7.548 5.193 ( 4.281 6.040 -1.474) 7.548 5.284 ( -6.203 -3.036 -1.351) 7.037 5.284 ( 6.203 -3.036 -1.351) 7.037 ======================= Grid point 50 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 0.000 10.041) 10.041 0.667 ( 0.000 0.000 14.171) 14.171 0.792 ( 0.000 0.000 -6.291) 6.291 0.905 ( 0.000 0.000 16.053) 16.053 0.961 ( 0.000 0.000 -0.587) 0.587 1.031 ( 0.000 0.000 8.226) 8.226 1.031 ( 0.000 0.000 6.389) 6.389 1.127 ( 0.000 0.000 -0.432) 0.432 1.145 ( 0.000 0.000 -1.917) 1.917 1.260 ( 0.000 0.000 -1.827) 1.827 1.318 ( 0.000 0.000 5.123) 5.123 1.355 ( 0.000 0.000 -4.204) 4.204 1.391 ( 0.000 0.000 1.902) 1.902 1.397 ( 0.000 0.000 -4.650) 4.650 1.496 ( 0.000 0.000 1.190) 1.190 1.608 ( 0.000 0.000 0.311) 0.311 1.651 ( 0.000 0.000 -0.569) 0.569 1.688 ( 0.000 0.000 -3.757) 3.757 1.709 ( 0.000 0.000 -0.361) 0.361 1.720 ( 0.000 0.000 -7.954) 7.954 1.722 ( 0.000 0.000 3.374) 3.374 1.750 ( 0.000 0.000 3.583) 3.583 1.804 ( 0.000 0.000 -1.983) 1.983 1.853 ( 0.000 0.000 -1.193) 1.193 1.911 ( 0.000 0.000 -6.676) 6.676 1.916 ( 0.000 0.000 -1.207) 1.207 1.917 ( 0.000 0.000 -3.108) 3.108 1.981 ( 0.000 0.000 0.920) 0.920 1.983 ( 0.000 0.000 -2.550) 2.550 2.003 ( 0.000 0.000 2.483) 2.483 2.093 ( 0.000 0.000 0.130) 0.130 2.112 ( 0.000 0.000 2.863) 2.863 2.129 ( 0.000 0.000 0.519) 0.519 2.149 ( 0.000 0.000 -5.554) 5.554 2.172 ( 0.000 0.000 0.972) 0.972 2.251 ( 0.000 0.000 1.537) 1.537 2.296 ( 0.000 0.000 -1.556) 1.556 2.314 ( 0.000 0.000 -3.906) 3.906 2.318 ( 0.000 0.000 -1.643) 1.643 2.358 ( 0.000 0.000 -3.787) 3.787 2.411 ( 0.000 0.000 -0.095) 0.095 2.483 ( 0.000 0.000 -0.102) 0.102 2.536 ( 0.000 0.000 -6.789) 6.789 2.571 ( 0.000 0.000 6.629) 6.629 2.581 ( 0.000 0.000 -5.396) 5.396 2.693 ( 0.000 0.000 1.900) 1.900 2.761 ( 0.000 0.000 -0.764) 0.764 2.780 ( 0.000 0.000 4.051) 4.051 2.790 ( 0.000 0.000 -2.971) 2.971 2.852 ( 0.000 0.000 -0.394) 0.394 2.871 ( 0.000 0.000 -0.927) 0.927 2.873 ( 0.000 0.000 1.548) 1.548 2.877 ( 0.000 0.000 -1.256) 1.256 2.934 ( 0.000 0.000 -1.855) 1.855 3.004 ( 0.000 0.000 1.633) 1.633 3.061 ( 0.000 0.000 -1.262) 1.262 3.106 ( 0.000 0.000 3.514) 3.514 3.154 ( 0.000 0.000 -0.134) 0.134 3.186 ( 0.000 0.000 0.705) 0.705 3.245 ( 0.000 0.000 -0.061) 0.061 3.270 ( 0.000 0.000 4.207) 4.207 3.289 ( 0.000 0.000 -2.637) 2.637 3.314 ( 0.000 0.000 6.893) 6.893 3.345 ( 0.000 0.000 4.971) 4.971 3.357 ( 0.000 0.000 -7.731) 7.731 3.424 ( 0.000 0.000 -2.638) 2.638 3.451 ( 0.000 0.000 3.138) 3.138 3.476 ( 0.000 0.000 -0.006) 0.006 3.499 ( 0.000 0.000 -1.170) 1.170 3.508 ( 0.000 0.000 -0.515) 0.515 3.569 ( 0.000 0.000 -4.514) 4.514 3.572 ( 0.000 0.000 -1.859) 1.859 3.724 ( 0.000 0.000 2.338) 2.338 3.796 ( 0.000 0.000 -1.406) 1.406 3.828 ( 0.000 0.000 -0.514) 0.514 3.837 ( 0.000 0.000 -0.594) 0.594 3.873 ( 0.000 0.000 -0.847) 0.847 3.908 ( 0.000 0.000 0.047) 0.047 3.982 ( 0.000 0.000 -1.011) 1.011 3.989 ( 0.000 0.000 0.343) 0.343 4.264 ( 0.000 0.000 -0.114) 0.114 4.267 ( 0.000 0.000 -0.315) 0.315 4.302 ( 0.000 0.000 0.743) 0.743 4.329 ( 0.000 0.000 -1.224) 1.224 4.473 ( 0.000 0.000 0.669) 0.669 4.486 ( 0.000 0.000 0.035) 0.035 4.560 ( 0.000 0.000 0.925) 0.925 4.581 ( 0.000 0.000 0.347) 0.347 4.774 ( 0.000 0.000 0.400) 0.400 4.783 ( 0.000 0.000 0.072) 0.072 4.789 ( 0.000 0.000 5.379) 5.379 4.800 ( 0.000 0.000 4.121) 4.121 4.928 ( 0.000 0.000 2.499) 2.499 5.134 ( 0.000 0.000 -6.600) 6.600 5.264 ( 0.000 0.000 8.242) 8.242 5.521 ( 0.000 0.000 -4.738) 4.738 ======================= Grid point 51 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 7.149 0.000 8.117) 10.816 0.714 ( 4.653 0.000 12.108) 12.971 0.806 ( -0.780 0.000 -4.392) 4.460 0.922 ( -4.063 0.000 2.080) 4.564 0.944 ( 3.079 0.000 13.119) 13.476 0.960 ( -1.645 0.000 10.924) 11.047 1.112 ( 4.369 0.000 3.662) 5.701 1.136 ( 0.711 0.000 -0.860) 1.116 1.147 ( 0.117 0.000 -1.635) 1.640 1.241 ( -2.744 0.000 -1.413) 3.087 1.320 ( -2.062 0.000 -4.039) 4.535 1.327 ( 0.946 0.000 4.296) 4.399 1.377 ( -1.206 0.000 1.782) 2.152 1.384 ( -1.949 0.000 -5.124) 5.482 1.496 ( 0.238 0.000 0.448) 0.507 1.572 ( -3.336 0.000 -1.230) 3.556 1.645 ( 0.327 0.000 -0.738) 0.807 1.680 ( 0.837 0.000 -0.577) 1.017 1.698 ( -0.704 0.000 -1.496) 1.653 1.732 ( -1.230 0.000 2.563) 2.843 1.737 ( 0.282 0.000 0.560) 0.627 1.754 ( 2.597 0.000 -5.957) 6.499 1.805 ( -2.248 0.000 -1.117) 2.510 1.864 ( -0.033 0.000 -2.794) 2.794 1.884 ( 0.462 0.000 1.020) 1.120 1.910 ( 0.388 0.000 -1.632) 1.678 1.941 ( 1.296 0.000 -3.096) 3.356 1.951 ( -1.258 0.000 -0.995) 1.604 1.990 ( 0.149 0.000 0.220) 0.266 2.035 ( 0.313 0.000 -4.042) 4.054 2.085 ( -0.183 0.000 -0.060) 0.192 2.095 ( -1.113 0.000 1.349) 1.750 2.111 ( -2.244 0.000 0.345) 2.270 2.123 ( -1.489 0.000 -3.377) 3.690 2.173 ( 0.606 0.000 2.430) 2.504 2.218 ( -1.679 0.000 1.882) 2.522 2.294 ( 0.336 0.000 -0.106) 0.353 2.330 ( -0.167 0.000 -1.561) 1.570 2.351 ( 1.652 0.000 -2.080) 2.656 2.384 ( 2.303 0.000 -5.178) 5.667 2.413 ( 0.200 0.000 -0.068) 0.211 2.499 ( -3.644 0.000 -1.078) 3.800 2.525 ( 3.096 0.000 -0.494) 3.136 2.561 ( -1.153 0.000 -3.717) 3.892 2.576 ( 1.889 0.000 -0.666) 2.003 2.673 ( -0.895 0.000 0.676) 1.122 2.734 ( -3.959 0.000 -2.879) 4.895 2.753 ( -2.220 0.000 -2.552) 3.383 2.800 ( 0.525 0.000 2.880) 2.928 2.840 ( -1.544 0.000 2.842) 3.234 2.869 ( 2.735 0.000 1.187) 2.981 2.907 ( 1.817 0.000 0.281) 1.839 2.909 ( 2.453 0.000 -0.830) 2.589 2.939 ( 0.097 0.000 -1.509) 1.512 2.984 ( -1.844 0.000 1.103) 2.149 3.036 ( -2.548 0.000 -1.355) 2.886 3.112 ( 0.431 0.000 1.303) 1.373 3.152 ( 0.270 0.000 0.989) 1.025 3.194 ( 0.203 0.000 -0.168) 0.264 3.236 ( -0.451 0.000 -1.779) 1.836 3.270 ( -1.025 0.000 -2.939) 3.113 3.279 ( 0.977 0.000 4.730) 4.830 3.312 ( -2.580 0.000 -4.501) 5.188 3.312 ( -0.236 0.000 6.575) 6.579 3.353 ( 0.736 0.000 4.408) 4.469 3.399 ( -1.828 0.000 -0.030) 1.828 3.474 ( 1.318 0.000 0.727) 1.505 3.500 ( -0.004 0.000 0.672) 0.672 3.503 ( 2.024 0.000 -2.204) 2.992 3.558 ( 2.701 0.000 -2.909) 3.970 3.561 ( -0.814 0.000 -4.324) 4.400 3.591 ( 1.315 0.000 -2.206) 2.568 3.753 ( 3.013 0.000 2.014) 3.624 3.811 ( 0.489 0.000 -1.506) 1.584 3.830 ( 0.148 0.000 -0.531) 0.551 3.836 ( -0.118 0.000 -0.586) 0.598 3.901 ( 2.870 0.000 0.242) 2.880 3.915 ( 0.352 0.000 1.263) 1.311 3.975 ( -0.417 0.000 1.181) 1.252 4.018 ( 2.122 0.000 -1.067) 2.375 4.264 ( 0.065 0.000 -0.141) 0.155 4.267 ( -0.044 0.000 -0.283) 0.287 4.297 ( -0.150 0.000 0.429) 0.455 4.327 ( -0.485 0.000 -1.675) 1.744 4.472 ( 0.736 0.000 1.462) 1.636 4.518 ( 2.109 0.000 0.618) 2.198 4.576 ( 1.337 0.000 -0.276) 1.366 4.584 ( 0.295 0.000 0.871) 0.920 4.757 ( -1.871 0.000 5.109) 5.441 4.775 ( 0.060 0.000 0.348) 0.353 4.781 ( -0.189 0.000 0.116) 0.222 4.812 ( 1.326 0.000 3.223) 3.485 4.897 ( -2.601 0.000 1.562) 3.034 5.012 ( -9.288 0.000 -2.895) 9.728 5.352 ( 5.904 0.000 3.647) 6.940 5.507 ( -1.753 0.000 -2.877) 3.369 ======================= Grid point 52 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -8.535 0.000 4.187) 9.507 0.703 ( 8.535 0.000 4.187) 9.507 0.821 ( -6.118 0.000 7.352) 9.565 0.821 ( 6.118 0.000 7.352) 9.565 0.978 ( -1.021 0.000 9.021) 9.079 0.978 ( 1.021 0.000 9.021) 9.079 1.146 ( -0.262 0.000 -1.173) 1.202 1.146 ( 0.262 0.000 -1.173) 1.202 1.178 ( -2.835 0.000 0.651) 2.909 1.178 ( 2.835 0.000 0.651) 2.909 1.328 ( -2.955 0.000 -4.561) 5.435 1.328 ( 2.955 0.000 -4.561) 5.435 1.352 ( -1.464 0.000 2.337) 2.758 1.352 ( 1.464 0.000 2.337) 2.758 1.516 ( -2.092 0.000 -0.602) 2.177 1.516 ( 2.092 0.000 -0.602) 2.177 1.675 ( -2.069 0.000 -1.343) 2.467 1.675 ( 2.069 0.000 -1.343) 2.467 1.714 ( -2.128 0.000 0.270) 2.145 1.714 ( 2.128 0.000 0.270) 2.145 1.742 ( -2.721 0.000 0.647) 2.797 1.742 ( 2.721 0.000 0.647) 2.797 1.817 ( -3.739 0.000 -5.212) 6.414 1.817 ( 3.739 0.000 -5.212) 6.414 1.903 ( -1.101 0.000 0.748) 1.331 1.903 ( 1.101 0.000 0.748) 1.331 1.973 ( -2.145 0.000 -0.019) 2.145 1.973 ( 2.145 0.000 -0.019) 2.145 1.995 ( -3.647 0.000 -3.491) 5.048 1.995 ( 3.647 0.000 -3.491) 5.048 2.082 ( -0.135 0.000 0.892) 0.902 2.082 ( 0.135 0.000 0.892) 0.902 2.099 ( -1.209 0.000 -1.889) 2.243 2.099 ( 1.209 0.000 -1.889) 2.243 2.192 ( -1.233 0.000 2.854) 3.109 2.192 ( 1.233 0.000 2.854) 3.109 2.312 ( -1.486 0.000 -0.368) 1.531 2.312 ( 1.486 0.000 -0.368) 1.531 2.386 ( -1.784 0.000 -4.054) 4.429 2.386 ( 1.784 0.000 -4.054) 4.429 2.433 ( -2.648 0.000 -0.199) 2.656 2.433 ( 2.648 0.000 -0.199) 2.656 2.557 ( -0.919 0.000 -0.940) 1.315 2.557 ( 0.919 0.000 -0.940) 1.315 2.647 ( -4.852 0.000 -3.725) 6.117 2.647 ( 4.852 0.000 -3.725) 6.117 2.694 ( -3.125 0.000 -2.139) 3.787 2.694 ( 3.125 0.000 -2.139) 3.787 2.815 ( -1.119 0.000 3.940) 4.096 2.815 ( 1.119 0.000 3.940) 4.096 2.926 ( -2.415 0.000 1.630) 2.913 2.926 ( 2.415 0.000 1.630) 2.913 2.932 ( -0.835 0.000 -0.077) 0.838 2.932 ( 0.835 0.000 -0.077) 0.838 2.977 ( -2.931 0.000 -1.489) 3.287 2.977 ( 2.931 0.000 -1.489) 3.287 3.131 ( -1.678 0.000 0.407) 1.726 3.131 ( 1.678 0.000 0.407) 1.726 3.220 ( -1.768 0.000 -4.057) 4.426 3.220 ( 1.768 0.000 -4.057) 4.426 3.273 ( -1.535 0.000 -0.775) 1.720 3.273 ( 1.535 0.000 -0.775) 1.720 3.301 ( -1.043 0.000 5.612) 5.708 3.301 ( 1.043 0.000 5.612) 5.708 3.370 ( -1.152 0.000 2.697) 2.933 3.370 ( 1.152 0.000 2.697) 2.933 3.493 ( -0.807 0.000 0.460) 0.929 3.493 ( 0.807 0.000 0.460) 0.929 3.538 ( -1.600 0.000 -3.664) 3.998 3.538 ( 1.600 0.000 -3.664) 3.998 3.593 ( -1.123 0.000 -3.257) 3.445 3.593 ( 1.123 0.000 -3.257) 3.445 3.802 ( -1.518 0.000 -0.210) 1.532 3.802 ( 1.518 0.000 -0.210) 1.532 3.833 ( -0.187 0.000 -0.564) 0.594 3.833 ( 0.187 0.000 -0.564) 0.594 3.924 ( -0.778 0.000 0.817) 1.128 3.924 ( 0.778 0.000 0.817) 1.128 4.010 ( -3.031 0.000 2.110) 3.693 4.010 ( 3.031 0.000 2.110) 3.693 4.266 ( -0.078 0.000 -0.210) 0.224 4.266 ( 0.078 0.000 -0.210) 0.224 4.307 ( -1.215 0.000 -0.653) 1.379 4.307 ( 1.215 0.000 -0.653) 1.379 4.505 ( -2.527 0.000 2.828) 3.793 4.505 ( 2.527 0.000 2.828) 3.793 4.593 ( -0.709 0.000 0.096) 0.716 4.593 ( 0.709 0.000 0.096) 0.716 4.777 ( -0.177 0.000 0.229) 0.290 4.777 ( 0.177 0.000 0.229) 0.290 4.806 ( -5.850 0.000 -0.574) 5.878 4.806 ( 5.850 0.000 -0.574) 5.878 4.868 ( -3.031 0.000 1.440) 3.356 4.868 ( 3.031 0.000 1.440) 3.356 5.450 ( -4.256 0.000 0.545) 4.290 5.450 ( 4.256 0.000 0.545) 4.290 ======================= Grid point 55 (22/36) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 7.940 7.314) 10.795 0.675 ( 0.000 1.994 14.590) 14.726 0.821 ( 0.000 2.382 -5.226) 5.743 1.008 ( 0.000 1.874 5.737) 6.035 1.024 ( 0.000 -0.975 3.789) 3.912 1.095 ( 0.000 -2.758 -0.546) 2.811 1.114 ( 0.000 10.976 5.872) 12.448 1.146 ( 0.000 13.002 -0.640) 13.018 1.155 ( 0.000 2.956 1.587) 3.355 1.251 ( 0.000 -2.650 -2.963) 3.975 1.317 ( 0.000 -4.215 -1.456) 4.460 1.342 ( 0.000 -1.442 -0.350) 1.484 1.353 ( 0.000 0.999 4.551) 4.659 1.431 ( 0.000 3.029 -1.107) 3.225 1.501 ( 0.000 -0.342 0.460) 0.573 1.611 ( 0.000 -2.279 -2.437) 3.337 1.613 ( 0.000 -5.091 -5.720) 7.657 1.638 ( 0.000 -2.771 -0.545) 2.824 1.663 ( 0.000 1.759 1.782) 2.504 1.688 ( 0.000 -8.469 1.955) 8.692 1.704 ( 0.000 4.046 -0.402) 4.066 1.788 ( 0.000 3.401 2.214) 4.058 1.799 ( 0.000 -1.672 -2.752) 3.220 1.834 ( 0.000 2.103 -2.912) 3.592 1.880 ( 0.000 0.337 -0.359) 0.492 1.935 ( 0.000 3.073 1.674) 3.500 1.945 ( 0.000 -2.513 -1.664) 3.014 1.983 ( 0.000 -1.832 -0.608) 1.930 2.009 ( 0.000 1.169 -2.598) 2.849 2.065 ( 0.000 -3.839 -4.221) 5.706 2.089 ( 0.000 4.613 -0.397) 4.630 2.122 ( 0.000 0.795 -2.051) 2.199 2.127 ( 0.000 1.262 -0.233) 1.283 2.171 ( 0.000 2.439 3.226) 4.045 2.218 ( 0.000 5.109 -0.183) 5.112 2.233 ( 0.000 4.696 2.147) 5.164 2.242 ( 0.000 -1.739 -2.396) 2.960 2.286 ( 0.000 -2.636 -3.128) 4.090 2.394 ( 0.000 3.831 -0.975) 3.953 2.417 ( 0.000 2.718 -1.765) 3.240 2.494 ( 0.000 5.868 -1.830) 6.147 2.503 ( 0.000 1.087 -1.842) 2.139 2.573 ( 0.000 1.178 5.232) 5.363 2.586 ( 0.000 1.924 -3.918) 4.365 2.608 ( 0.000 0.751 -3.695) 3.771 2.699 ( 0.000 -4.133 -1.267) 4.323 2.707 ( 0.000 0.353 3.003) 3.023 2.768 ( 0.000 0.682 1.671) 1.805 2.777 ( 0.000 -0.059 1.304) 1.305 2.804 ( 0.000 -3.845 -0.662) 3.901 2.825 ( 0.000 -3.214 2.144) 3.864 2.877 ( 0.000 -1.231 -1.364) 1.837 2.905 ( 0.000 0.097 2.054) 2.056 2.950 ( 0.000 1.098 -0.755) 1.333 3.047 ( 0.000 1.872 -0.809) 2.039 3.082 ( 0.000 1.526 -1.329) 2.024 3.107 ( 0.000 -2.553 1.006) 2.744 3.137 ( 0.000 -3.190 1.120) 3.381 3.149 ( 0.000 3.623 1.386) 3.879 3.203 ( 0.000 -1.526 0.025) 1.526 3.258 ( 0.000 -1.807 -2.842) 3.368 3.284 ( 0.000 -1.431 2.652) 3.013 3.336 ( 0.000 -0.639 3.166) 3.229 3.342 ( 0.000 1.591 1.086) 1.926 3.356 ( 0.000 1.337 -2.338) 2.694 3.424 ( 0.000 -0.565 0.706) 0.904 3.455 ( 0.000 -1.390 -1.478) 2.028 3.471 ( 0.000 0.822 -1.154) 1.417 3.507 ( 0.000 -0.392 1.101) 1.169 3.511 ( 0.000 1.101 0.284) 1.137 3.568 ( 0.000 0.756 -1.501) 1.680 3.594 ( 0.000 -5.972 2.328) 6.410 3.666 ( 0.000 4.344 -6.132) 7.515 3.695 ( 0.000 -5.741 -2.042) 6.093 3.780 ( 0.000 -3.224 0.053) 3.224 3.825 ( 0.000 -1.384 -0.512) 1.476 3.855 ( 0.000 -4.233 -0.635) 4.280 3.898 ( 0.000 0.302 -2.443) 2.461 3.920 ( 0.000 -2.386 1.526) 2.833 3.934 ( 0.000 -1.890 1.243) 2.262 4.217 ( 0.000 -0.885 -0.669) 1.110 4.224 ( 0.000 -1.405 -0.543) 1.506 4.377 ( 0.000 -10.444 -0.131) 10.445 4.379 ( 0.000 -10.305 -0.132) 10.306 4.456 ( 0.000 2.741 -0.291) 2.757 4.458 ( 0.000 0.156 -0.370) 0.401 4.579 ( 0.000 9.988 0.032) 9.988 4.593 ( 0.000 9.637 1.019) 9.690 4.716 ( 0.000 0.030 2.769) 2.769 4.816 ( 0.000 3.210 2.307) 3.953 4.893 ( 0.000 3.510 3.971) 5.300 4.950 ( 0.000 6.585 0.953) 6.653 5.040 ( 0.000 6.096 -1.125) 6.199 5.088 ( 0.000 -3.906 -5.429) 6.688 5.220 ( 0.000 -2.092 7.962) 8.233 5.461 ( 0.000 -4.172 -4.103) 5.852 ======================= Grid point 56 (23/36) ======================= q-point: ( 0.25 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 5.205 4.735 7.320) 10.154 0.728 ( 5.101 3.082 12.727) 14.053 0.825 ( -0.799 1.239 -3.223) 3.544 0.958 ( -4.264 1.673 8.163) 9.360 1.033 ( -0.941 -4.929 -0.248) 5.024 1.057 ( -2.461 -3.665 -0.377) 4.431 1.107 ( -2.790 10.705 0.758) 11.089 1.115 ( 0.214 10.293 4.518) 11.243 1.163 ( 1.415 1.829 0.674) 2.409 1.245 ( -1.808 -0.274 -2.322) 2.955 1.336 ( 1.325 0.141 0.206) 1.348 1.352 ( 0.302 -0.783 -1.224) 1.484 1.362 ( 2.106 1.537 3.074) 4.031 1.423 ( -0.716 3.410 -0.275) 3.495 1.492 ( -0.098 -1.226 -1.566) 1.991 1.553 ( -3.098 -0.991 -3.629) 4.873 1.631 ( 2.020 -2.252 -2.101) 3.683 1.672 ( 1.308 -2.030 1.194) 2.694 1.700 ( 3.517 -0.258 1.404) 3.795 1.708 ( 1.731 -6.917 0.581) 7.154 1.748 ( 2.794 2.870 -2.599) 4.775 1.769 ( -1.894 1.717 1.300) 2.868 1.806 ( -1.007 -0.413 -0.866) 1.390 1.814 ( -1.541 2.256 -1.051) 2.927 1.852 ( 0.331 -0.483 -1.869) 1.958 1.921 ( -2.350 0.987 -1.469) 2.941 1.968 ( 1.609 0.210 1.978) 2.558 1.974 ( -2.515 -0.942 0.680) 2.771 1.995 ( -1.499 -0.308 -3.028) 3.393 2.014 ( -1.047 -0.126 -5.150) 5.257 2.070 ( -1.253 1.939 -1.118) 2.565 2.103 ( -1.045 -0.572 -3.145) 3.363 2.136 ( -2.670 2.560 1.245) 3.903 2.152 ( -2.338 1.647 1.273) 3.130 2.181 ( 2.025 1.414 0.942) 2.643 2.243 ( 0.802 2.865 2.063) 3.620 2.287 ( 2.125 1.655 -0.457) 2.732 2.328 ( 1.078 2.146 -1.496) 2.829 2.397 ( 1.994 3.325 -0.982) 4.000 2.420 ( 0.099 1.204 -0.973) 1.551 2.473 ( -1.047 4.000 -2.918) 5.060 2.518 ( -2.443 1.650 0.386) 2.973 2.563 ( 1.320 1.733 0.324) 2.203 2.573 ( -0.770 0.239 -2.107) 2.257 2.596 ( -0.022 0.491 -2.208) 2.262 2.682 ( -0.853 -2.560 -2.792) 3.883 2.698 ( -0.965 0.436 1.135) 1.552 2.753 ( -0.728 -0.126 0.501) 0.892 2.785 ( -0.855 -1.058 1.198) 1.813 2.807 ( -1.691 -2.666 2.637) 4.114 2.836 ( 2.713 -2.479 0.285) 3.686 2.873 ( -0.205 -1.569 -0.710) 1.734 2.939 ( 2.848 0.954 1.314) 3.279 2.950 ( 0.396 0.945 -0.278) 1.062 3.040 ( -1.231 2.511 -1.126) 3.014 3.064 ( -1.642 1.934 -1.219) 2.815 3.120 ( 1.556 -2.069 1.780) 3.142 3.131 ( -0.216 1.316 0.358) 1.381 3.163 ( 0.539 -2.035 1.435) 2.548 3.204 ( 0.103 -0.407 -1.399) 1.461 3.245 ( -0.780 -1.698 -1.928) 2.685 3.272 ( -1.522 -2.077 -0.093) 2.577 3.322 ( -0.674 1.402 0.761) 1.732 3.332 ( -0.483 0.675 2.893) 3.010 3.370 ( 1.580 1.701 2.668) 3.537 3.421 ( -0.854 -0.489 1.118) 1.489 3.448 ( 0.349 1.519 -0.925) 1.812 3.491 ( -1.086 -0.841 0.772) 1.576 3.511 ( 1.806 -3.734 -2.325) 4.755 3.528 ( 0.966 -0.111 -1.241) 1.577 3.572 ( 1.334 -1.133 -1.530) 2.324 3.623 ( -0.514 2.635 -3.131) 4.124 3.667 ( 3.568 -3.968 -0.367) 5.349 3.736 ( 2.445 -3.378 -2.176) 4.704 3.781 ( -0.069 -3.994 0.328) 4.008 3.815 ( -1.063 -1.786 -0.192) 2.087 3.870 ( 1.047 -4.346 0.016) 4.471 3.899 ( 0.526 -0.513 -1.273) 1.470 3.908 ( -0.833 -1.976 1.036) 2.382 3.936 ( -0.231 -2.376 0.569) 2.454 4.215 ( -0.330 -1.113 -0.443) 1.242 4.217 ( -0.487 -1.230 -0.654) 1.476 4.377 ( 0.081 -10.294 -0.090) 10.295 4.380 ( 0.059 -10.806 -0.168) 10.808 4.458 ( 0.755 1.341 0.168) 1.548 4.476 ( 0.711 3.244 -0.873) 3.434 4.595 ( 0.694 9.519 1.204) 9.620 4.620 ( 4.182 9.240 -0.824) 10.176 4.712 ( -0.346 -0.511 3.774) 3.824 4.847 ( 1.426 3.941 2.725) 4.999 4.852 ( -2.377 3.919 3.779) 5.940 4.943 ( -2.332 3.328 -0.386) 4.082 4.968 ( -4.373 2.156 -1.655) 5.149 5.053 ( -2.421 7.463 -1.289) 7.951 5.287 ( 4.989 -5.032 3.622) 7.958 5.439 ( -2.336 -4.932 -2.703) 6.090 ======================= Grid point 57 (24/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -7.153 1.646 3.788) 8.259 0.744 ( 7.153 1.646 3.788) 8.259 0.846 ( -6.895 2.785 10.280) 12.688 0.846 ( 6.895 2.785 10.280) 12.688 1.025 ( -0.718 -7.192 -1.915) 7.477 1.025 ( 0.718 -7.192 -1.915) 7.477 1.101 ( -1.769 9.337 2.192) 9.752 1.101 ( 1.769 9.337 2.192) 9.752 1.200 ( -2.249 1.516 -1.870) 3.294 1.200 ( 2.249 1.516 -1.870) 3.294 1.351 ( -0.096 1.832 0.684) 1.958 1.351 ( 0.096 1.832 0.684) 1.958 1.404 ( -1.677 2.362 0.953) 3.050 1.404 ( 1.677 2.362 0.953) 3.050 1.509 ( -1.821 -0.801 -3.416) 3.953 1.509 ( 1.821 -0.801 -3.416) 3.953 1.681 ( -2.047 -0.800 0.071) 2.199 1.681 ( 2.047 -0.800 0.071) 2.199 1.726 ( -1.310 -3.791 2.127) 4.540 1.726 ( 1.310 -3.791 2.127) 4.540 1.755 ( -1.599 2.056 -0.788) 2.721 1.755 ( 1.599 2.056 -0.788) 2.721 1.798 ( -2.086 1.009 -2.710) 3.566 1.798 ( 2.086 1.009 -2.710) 3.566 1.877 ( -2.341 0.433 -1.582) 2.858 1.877 ( 2.341 0.433 -1.582) 2.858 1.949 ( -1.358 -1.289 0.195) 1.882 1.949 ( 1.358 -1.289 0.195) 1.882 2.007 ( -0.863 -0.521 -2.070) 2.302 2.007 ( 0.863 -0.521 -2.070) 2.302 2.080 ( -2.345 3.206 -0.578) 4.014 2.080 ( 2.345 3.206 -0.578) 4.014 2.104 ( -1.264 0.013 -0.968) 1.592 2.104 ( 1.264 0.013 -0.968) 1.592 2.235 ( -2.033 1.673 2.525) 3.648 2.235 ( 2.033 1.673 2.525) 3.648 2.316 ( -1.286 3.372 0.250) 3.618 2.316 ( 1.286 3.372 0.250) 3.618 2.431 ( -1.526 2.175 -2.705) 3.792 2.431 ( 1.526 2.175 -2.705) 3.792 2.465 ( -2.114 3.041 -0.101) 3.705 2.465 ( 2.114 3.041 -0.101) 3.705 2.569 ( -0.403 -0.919 -0.322) 1.054 2.569 ( 0.403 -0.919 -0.322) 1.054 2.638 ( -3.024 -0.579 -2.998) 4.297 2.638 ( 3.024 -0.579 -2.998) 4.297 2.721 ( -2.505 1.163 -2.026) 3.425 2.721 ( 2.505 1.163 -2.026) 3.425 2.779 ( -0.824 -2.271 3.556) 4.299 2.779 ( 0.824 -2.271 3.556) 4.299 2.866 ( -0.691 -2.477 -0.498) 2.619 2.866 ( 0.691 -2.477 -0.498) 2.619 2.971 ( -0.815 1.086 1.411) 1.958 2.971 ( 0.815 1.086 1.411) 1.958 3.028 ( -1.389 3.042 -1.450) 3.645 3.028 ( 1.389 3.042 -1.450) 3.645 3.132 ( -0.561 0.275 1.002) 1.181 3.132 ( 0.561 0.275 1.002) 1.181 3.189 ( -1.979 -2.641 -1.396) 3.583 3.189 ( 1.979 -2.641 -1.396) 3.583 3.244 ( -0.729 -0.902 -1.032) 1.552 3.244 ( 0.729 -0.902 -1.032) 1.552 3.324 ( -0.474 0.994 3.299) 3.478 3.324 ( 0.474 0.994 3.299) 3.478 3.398 ( -1.337 1.959 2.184) 3.224 3.398 ( 1.337 1.959 2.184) 3.224 3.467 ( -1.343 -1.225 -0.077) 1.819 3.467 ( 1.343 -1.225 -0.077) 1.819 3.533 ( -0.624 -3.162 -2.578) 4.127 3.533 ( 0.624 -3.162 -2.578) 4.127 3.599 ( -1.424 2.007 -3.547) 4.317 3.599 ( 1.424 2.007 -3.547) 4.317 3.741 ( -2.773 -4.481 -0.229) 5.274 3.741 ( 2.773 -4.481 -0.229) 5.274 3.789 ( -1.483 -2.902 0.142) 3.263 3.789 ( 1.483 -2.902 0.142) 3.263 3.889 ( -1.101 -3.283 0.405) 3.487 3.889 ( 1.101 -3.283 0.405) 3.487 3.920 ( -1.295 -1.957 0.346) 2.372 3.920 ( 1.295 -1.957 0.346) 2.372 4.211 ( -0.126 -1.194 -0.445) 1.280 4.211 ( 0.126 -1.194 -0.445) 1.280 4.380 ( -0.100 -10.767 -0.123) 10.768 4.380 ( 0.100 -10.767 -0.123) 10.768 4.475 ( -0.724 2.898 -0.284) 3.001 4.475 ( 0.724 2.898 -0.284) 3.001 4.632 ( -2.933 9.750 2.422) 10.466 4.632 ( 2.933 9.750 2.422) 10.466 4.781 ( -7.509 -1.241 -1.896) 7.843 4.781 ( 7.509 -1.241 -1.896) 7.843 4.857 ( -2.439 3.641 4.627) 6.373 4.857 ( 2.439 3.641 4.627) 6.373 4.997 ( -3.369 8.476 -1.488) 9.242 4.997 ( 3.369 8.476 -1.488) 9.242 5.376 ( -4.242 -5.769 0.248) 7.165 5.376 ( 4.242 -5.769 0.248) 7.165 ======================= Grid point 60 (25/36) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 8.180 2.544) 8.567 0.781 ( 0.000 6.281 3.479) 7.180 0.892 ( 0.000 4.119 0.086) 4.120 0.963 ( 0.000 -3.453 0.327) 3.468 0.996 ( 0.000 -2.184 0.632) 2.274 1.085 ( 0.000 -3.746 -2.585) 4.552 1.098 ( 0.000 -3.880 1.054) 4.020 1.161 ( 0.000 -2.318 -1.928) 3.015 1.222 ( 0.000 -0.339 3.545) 3.561 1.270 ( 0.000 -2.466 2.770) 3.709 1.392 ( 0.000 2.624 4.365) 5.093 1.409 ( 0.000 9.103 0.852) 9.142 1.427 ( 0.000 7.528 -0.801) 7.570 1.459 ( 0.000 -1.654 1.052) 1.960 1.502 ( 0.000 0.058 -1.491) 1.492 1.519 ( 0.000 -4.076 -1.554) 4.362 1.563 ( 0.000 -1.045 -3.960) 4.096 1.566 ( 0.000 -1.702 0.924) 1.937 1.650 ( 0.000 2.901 -0.842) 3.021 1.672 ( 0.000 -0.690 0.288) 0.748 1.760 ( 0.000 -1.545 0.333) 1.581 1.779 ( 0.000 0.939 -3.928) 4.039 1.810 ( 0.000 -1.674 -2.268) 2.819 1.810 ( 0.000 -2.453 1.521) 2.886 1.841 ( 0.000 2.064 -0.109) 2.067 1.941 ( 0.000 -1.311 -0.547) 1.421 1.953 ( 0.000 -2.198 -0.972) 2.404 1.994 ( 0.000 -2.377 -1.581) 2.855 2.039 ( 0.000 3.119 2.426) 3.952 2.110 ( 0.000 8.788 0.823) 8.826 2.119 ( 0.000 -0.971 -0.079) 0.974 2.142 ( 0.000 1.662 0.843) 1.863 2.155 ( 0.000 0.980 -0.731) 1.223 2.225 ( 0.000 4.566 -4.256) 6.242 2.269 ( 0.000 2.644 -0.815) 2.767 2.295 ( 0.000 -0.510 -0.187) 0.544 2.351 ( 0.000 5.377 -0.197) 5.381 2.358 ( 0.000 5.101 2.827) 5.832 2.461 ( 0.000 0.793 -2.737) 2.850 2.463 ( 0.000 1.086 -0.936) 1.434 2.514 ( 0.000 -0.066 0.506) 0.510 2.519 ( 0.000 -2.906 0.272) 2.919 2.562 ( 0.000 -2.213 -1.962) 2.958 2.573 ( 0.000 -2.729 -0.018) 2.729 2.605 ( 0.000 1.108 2.436) 2.676 2.628 ( 0.000 -2.383 1.007) 2.587 2.693 ( 0.000 -3.672 -0.826) 3.763 2.695 ( 0.000 -1.921 -1.500) 2.437 2.798 ( 0.000 2.119 0.949) 2.322 2.810 ( 0.000 1.880 2.062) 2.790 2.829 ( 0.000 1.538 2.536) 2.966 2.845 ( 0.000 -1.538 0.469) 1.608 2.895 ( 0.000 0.900 2.881) 3.018 2.938 ( 0.000 -1.807 0.743) 1.954 3.044 ( 0.000 -1.787 -1.260) 2.187 3.056 ( 0.000 -2.849 -0.655) 2.923 3.064 ( 0.000 0.827 -0.325) 0.889 3.105 ( 0.000 -1.322 -1.640) 2.107 3.204 ( 0.000 1.485 -0.486) 1.562 3.220 ( 0.000 -0.791 -0.952) 1.238 3.227 ( 0.000 0.565 0.179) 0.593 3.244 ( 0.000 -1.755 0.167) 1.763 3.321 ( 0.000 -0.017 0.016) 0.023 3.354 ( 0.000 -2.497 -1.671) 3.005 3.366 ( 0.000 1.316 0.924) 1.609 3.403 ( 0.000 -1.905 1.426) 2.379 3.432 ( 0.000 1.283 0.636) 1.432 3.477 ( 0.000 -2.313 -0.909) 2.485 3.496 ( 0.000 3.406 0.898) 3.522 3.540 ( 0.000 2.443 -2.427) 3.444 3.568 ( 0.000 1.290 -1.166) 1.739 3.597 ( 0.000 -3.308 -1.084) 3.481 3.623 ( 0.000 3.464 1.273) 3.690 3.729 ( 0.000 -4.504 -0.665) 4.553 3.755 ( 0.000 1.265 -0.526) 1.370 3.782 ( 0.000 0.060 -1.866) 1.867 3.813 ( 0.000 2.977 -3.333) 4.469 3.857 ( 0.000 -2.539 1.386) 2.893 3.862 ( 0.000 -2.732 1.754) 3.247 3.900 ( 0.000 -2.804 -3.637) 4.593 4.178 ( 0.000 -1.753 -0.063) 1.754 4.195 ( 0.000 -1.096 -0.906) 1.422 4.203 ( 0.000 -4.219 -0.721) 4.280 4.217 ( 0.000 -3.564 -1.222) 3.768 4.469 ( 0.000 1.596 1.916) 2.493 4.501 ( 0.000 0.074 2.117) 2.118 4.710 ( 0.000 4.896 2.868) 5.674 4.736 ( 0.000 4.089 0.558) 4.127 4.772 ( 0.000 2.315 -3.457) 4.160 4.885 ( 0.000 -2.036 -4.302) 4.759 4.904 ( 0.000 -3.023 3.651) 4.740 4.995 ( 0.000 -3.260 1.114) 3.445 5.026 ( 0.000 3.636 4.147) 5.516 5.084 ( 0.000 0.938 0.522) 1.073 5.288 ( 0.000 5.255 0.593) 5.288 5.380 ( 0.000 -3.387 -2.914) 4.468 ======================= Grid point 61 (26/36) ======================= q-point: ( 0.25 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -0.595 5.764 4.316) 7.225 0.828 ( -0.908 -0.360 -0.679) 1.190 0.886 ( -2.100 0.308 1.996) 2.914 0.913 ( -2.272 -2.045 1.978) 3.641 0.931 ( -1.980 1.956 -0.074) 2.784 1.063 ( -2.424 5.112 1.869) 5.958 1.120 ( 2.164 -5.615 -0.109) 6.019 1.180 ( -0.796 -3.405 0.262) 3.507 1.292 ( 5.333 -1.197 1.901) 5.787 1.305 ( 3.965 0.177 0.789) 4.047 1.369 ( -2.152 6.207 1.660) 6.776 1.378 ( -1.863 4.696 1.073) 5.165 1.403 ( -0.667 3.480 -0.644) 3.601 1.457 ( -0.402 -0.053 -1.048) 1.123 1.489 ( -1.215 -2.640 -1.257) 3.167 1.520 ( -2.047 -2.803 -2.912) 4.531 1.581 ( 2.292 0.788 -2.519) 3.496 1.594 ( 2.547 -1.224 1.197) 3.069 1.663 ( 2.413 0.984 0.018) 2.606 1.700 ( 0.267 0.326 -0.530) 0.678 1.736 ( -3.028 -1.205 -0.801) 3.356 1.762 ( 0.999 -2.116 -1.832) 2.972 1.798 ( -1.903 -2.589 -1.758) 3.662 1.811 ( 1.100 -0.731 -0.943) 1.623 1.862 ( 0.509 1.860 0.773) 2.077 1.928 ( -1.773 1.952 -1.516) 3.041 1.944 ( -0.388 -4.586 0.272) 4.610 1.981 ( -1.322 -2.448 -1.218) 3.037 2.057 ( 0.681 6.172 0.300) 6.217 2.085 ( -1.319 3.434 -0.946) 3.798 2.117 ( 0.100 4.254 0.573) 4.294 2.137 ( 1.759 1.436 2.909) 3.690 2.171 ( 0.659 3.121 0.924) 3.321 2.236 ( -0.676 6.214 -1.622) 6.458 2.274 ( -0.018 2.433 -2.614) 3.571 2.299 ( -2.078 5.754 -0.342) 6.128 2.333 ( 3.808 -2.798 0.826) 4.797 2.392 ( 1.258 2.245 1.309) 2.887 2.435 ( -2.198 -0.840 -0.176) 2.360 2.447 ( -1.041 -0.281 -1.142) 1.571 2.511 ( -0.568 1.507 0.836) 1.814 2.524 ( -0.378 -0.731 1.138) 1.405 2.543 ( -1.613 -3.049 -0.542) 3.492 2.584 ( 1.342 -1.445 -0.035) 1.973 2.588 ( -1.690 2.261 -1.246) 3.085 2.627 ( 1.214 -2.722 -0.991) 3.141 2.669 ( -1.685 -1.628 -0.039) 2.343 2.699 ( -0.797 -4.644 -0.035) 4.712 2.788 ( -0.717 2.504 1.213) 2.873 2.789 ( -0.929 1.233 1.706) 2.301 2.832 ( 0.122 -0.075 0.824) 0.836 2.842 ( -0.358 -1.777 0.049) 1.813 2.945 ( 3.539 0.973 1.971) 4.166 2.962 ( 1.769 0.497 0.483) 1.900 3.033 ( -0.410 -1.780 -0.860) 2.019 3.060 ( 0.136 -2.556 -1.184) 2.820 3.091 ( 1.588 0.136 0.357) 1.633 3.110 ( 1.067 -1.032 0.526) 1.575 3.191 ( -2.747 -0.547 0.215) 2.809 3.197 ( -2.728 0.011 0.479) 2.770 3.226 ( 2.056 1.500 -1.067) 2.760 3.254 ( 1.326 -0.582 -1.065) 1.797 3.315 ( -0.679 -0.304 0.527) 0.911 3.350 ( -0.758 -1.625 -0.978) 2.042 3.374 ( 0.902 0.570 0.777) 1.320 3.402 ( 0.588 -2.485 0.462) 2.595 3.428 ( -0.932 0.432 1.291) 1.650 3.468 ( -1.239 -2.499 -0.413) 2.820 3.507 ( 1.367 4.503 -0.195) 4.710 3.539 ( -0.175 3.526 -2.196) 4.158 3.587 ( 1.828 0.585 -1.575) 2.483 3.622 ( 1.865 -4.093 -1.422) 4.717 3.652 ( 2.577 2.908 0.642) 3.938 3.737 ( -0.168 -1.689 -0.928) 1.934 3.746 ( -0.278 -0.072 -0.919) 0.963 3.772 ( -0.799 -0.600 -2.237) 2.451 3.805 ( -0.453 2.051 -0.922) 2.294 3.852 ( -1.123 -2.891 0.335) 3.120 3.857 ( 0.172 -2.636 1.001) 2.825 3.888 ( -1.049 -3.115 -2.366) 4.050 4.176 ( -0.067 -1.452 -0.230) 1.472 4.190 ( -0.534 -0.967 -0.908) 1.430 4.203 ( 0.050 -4.402 -0.722) 4.461 4.214 ( -0.349 -3.810 -1.140) 3.992 4.494 ( 2.540 2.561 1.472) 3.896 4.536 ( 3.177 0.725 0.483) 3.294 4.660 ( -3.182 2.299 0.901) 4.027 4.740 ( -2.962 -0.762 -1.437) 3.379 4.789 ( 3.560 4.710 1.843) 6.185 4.851 ( -1.682 -2.894 -0.012) 3.347 4.915 ( 0.119 1.966 4.724) 5.118 4.989 ( -3.309 -0.113 4.535) 5.615 5.054 ( 4.709 4.215 -1.821) 6.577 5.127 ( 4.268 -1.228 -1.415) 4.661 5.259 ( -2.769 3.891 0.421) 4.794 5.343 ( -3.714 -3.635 -2.666) 5.841 ======================= Grid point 62 (27/36) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -4.496 1.881 3.265) 5.866 0.758 ( 4.496 1.881 3.265) 5.866 0.857 ( -1.065 -6.676 -0.588) 6.786 0.857 ( 1.065 -6.676 -0.588) 6.786 0.997 ( -4.336 8.749 3.651) 10.424 0.997 ( 4.336 8.749 3.651) 10.424 1.156 ( -1.490 -3.990 0.208) 4.264 1.156 ( 1.490 -3.990 0.208) 4.264 1.332 ( -0.998 5.958 -0.674) 6.079 1.332 ( 0.998 5.958 -0.674) 6.079 1.374 ( -1.631 0.448 0.681) 1.823 1.374 ( 1.631 0.448 0.681) 1.823 1.423 ( -3.373 0.526 0.366) 3.434 1.423 ( 3.373 0.526 0.366) 3.434 1.484 ( -1.428 -3.098 -2.657) 4.324 1.484 ( 1.428 -3.098 -2.657) 4.324 1.627 ( -1.486 -0.049 -0.296) 1.516 1.627 ( 1.486 -0.049 -0.296) 1.516 1.670 ( -1.451 -2.211 -2.362) 3.546 1.670 ( 1.451 -2.211 -2.362) 3.546 1.748 ( -2.850 0.428 0.478) 2.921 1.748 ( 2.850 0.428 0.478) 2.921 1.803 ( -1.934 -2.356 -1.649) 3.466 1.803 ( 1.934 -2.356 -1.649) 3.466 1.886 ( -2.329 1.904 -0.489) 3.048 1.886 ( 2.329 1.904 -0.489) 3.048 1.950 ( -1.452 -3.611 -0.560) 3.932 1.950 ( 1.452 -3.611 -0.560) 3.932 2.067 ( -0.715 6.804 -0.686) 6.876 2.067 ( 0.715 6.804 -0.686) 6.876 2.144 ( -1.925 3.274 0.962) 3.918 2.144 ( 1.925 3.274 0.962) 3.918 2.198 ( -2.081 5.020 2.083) 5.820 2.198 ( 2.081 5.020 2.083) 5.820 2.280 ( -0.240 3.633 -1.259) 3.852 2.280 ( 0.240 3.633 -1.259) 3.852 2.392 ( -2.298 -1.690 0.701) 2.937 2.392 ( 2.298 -1.690 0.701) 2.937 2.422 ( -1.856 -1.609 -0.121) 2.460 2.422 ( 1.856 -1.609 -0.121) 2.460 2.507 ( -0.748 0.873 0.200) 1.167 2.507 ( 0.748 0.873 0.200) 1.167 2.546 ( -1.949 0.384 -0.698) 2.106 2.546 ( 1.949 0.384 -0.698) 2.106 2.624 ( -2.208 -0.517 -0.414) 2.305 2.624 ( 2.208 -0.517 -0.414) 2.305 2.668 ( -2.032 -4.183 0.802) 4.719 2.668 ( 2.032 -4.183 0.802) 4.719 2.782 ( -0.145 2.186 0.350) 2.219 2.782 ( 0.145 2.186 0.350) 2.219 2.834 ( -0.261 -1.691 -0.498) 1.782 2.834 ( 0.261 -1.691 -0.498) 1.782 2.985 ( -0.343 1.349 1.228) 1.856 2.985 ( 0.343 1.349 1.228) 1.856 3.041 ( -1.520 -2.316 -1.343) 3.079 3.041 ( 1.520 -2.316 -1.343) 3.079 3.135 ( -2.706 -0.750 0.860) 2.937 3.135 ( 2.706 -0.750 0.860) 2.937 3.144 ( -2.219 -0.014 1.475) 2.665 3.144 ( 2.219 -0.014 1.475) 2.665 3.265 ( -1.443 2.149 -1.271) 2.884 3.265 ( 1.443 2.149 -1.271) 2.884 3.319 ( -1.913 -2.364 -0.061) 3.042 3.319 ( 1.913 -2.364 -0.061) 3.042 3.400 ( -1.656 0.380 1.156) 2.055 3.400 ( 1.656 0.380 1.156) 2.055 3.433 ( -2.136 -2.518 -0.011) 3.302 3.433 ( 2.136 -2.518 -0.011) 3.302 3.530 ( -0.845 4.533 -1.489) 4.845 3.530 ( 0.845 4.533 -1.489) 4.845 3.626 ( -1.640 -2.031 -2.163) 3.390 3.626 ( 1.640 -2.031 -2.163) 3.390 3.704 ( -2.579 1.328 0.082) 2.902 3.704 ( 2.579 1.328 0.082) 2.902 3.755 ( -0.888 -0.241 -2.011) 2.211 3.755 ( 0.888 -0.241 -2.011) 2.211 3.820 ( -1.913 -1.734 -0.100) 2.584 3.820 ( 1.913 -1.734 -0.100) 2.584 3.868 ( -0.941 -3.300 -0.200) 3.437 3.868 ( 0.941 -3.300 -0.200) 3.437 4.179 ( -0.439 -1.067 -0.602) 1.302 4.179 ( 0.439 -1.067 -0.602) 1.302 4.207 ( -0.321 -4.241 -0.933) 4.354 4.207 ( 0.321 -4.241 -0.933) 4.354 4.551 ( -2.734 4.712 -0.113) 5.449 4.551 ( 2.734 4.712 -0.113) 5.449 4.661 ( -4.156 -4.461 -0.095) 6.098 4.661 ( 4.156 -4.461 -0.095) 6.098 4.844 ( -0.963 5.011 2.075) 5.508 4.844 ( 0.963 5.011 2.075) 5.508 4.921 ( -2.527 -0.492 5.580) 6.145 4.921 ( 2.527 -0.492 5.580) 6.145 5.151 ( -4.270 5.804 -2.663) 7.682 5.151 ( 4.270 5.804 -2.663) 7.682 5.256 ( -4.543 -4.423 -1.169) 6.447 5.256 ( 4.543 -4.423 -1.169) 6.447 ======================= Grid point 75 (28/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.000 0.000 -8.047) 8.047 0.649 ( 0.000 0.000 8.047) 8.047 0.887 ( 0.000 0.000 -7.517) 7.517 0.887 ( 0.000 0.000 7.517) 7.517 1.099 ( 0.000 0.000 -3.149) 3.149 1.099 ( 0.000 0.000 3.149) 3.149 1.124 ( 0.000 0.000 -0.307) 0.307 1.124 ( 0.000 0.000 0.307) 0.307 1.176 ( 0.000 0.000 -4.807) 4.807 1.176 ( 0.000 0.000 4.807) 4.807 1.331 ( 0.000 0.000 -1.377) 1.377 1.331 ( 0.000 0.000 1.377) 1.377 1.397 ( 0.000 0.000 -1.724) 1.724 1.397 ( 0.000 0.000 1.724) 1.724 1.555 ( 0.000 0.000 -5.843) 5.843 1.555 ( 0.000 0.000 5.843) 5.843 1.635 ( 0.000 0.000 -2.541) 2.541 1.635 ( 0.000 0.000 2.541) 2.541 1.686 ( 0.000 0.000 -5.206) 5.206 1.686 ( 0.000 0.000 5.206) 5.206 1.752 ( 0.000 0.000 -3.987) 3.987 1.752 ( 0.000 0.000 3.987) 3.987 1.796 ( 0.000 0.000 -3.869) 3.869 1.796 ( 0.000 0.000 3.869) 3.869 1.871 ( 0.000 0.000 -1.626) 1.626 1.871 ( 0.000 0.000 1.626) 1.626 1.964 ( 0.000 0.000 -4.946) 4.946 1.964 ( 0.000 0.000 4.946) 4.946 1.987 ( 0.000 0.000 -0.855) 0.855 1.987 ( 0.000 0.000 0.855) 0.855 2.103 ( 0.000 0.000 -0.333) 0.333 2.103 ( 0.000 0.000 0.333) 0.333 2.135 ( 0.000 0.000 -0.320) 0.320 2.135 ( 0.000 0.000 0.320) 0.320 2.219 ( 0.000 0.000 -4.539) 4.539 2.219 ( 0.000 0.000 4.539) 4.539 2.283 ( 0.000 0.000 -0.887) 0.887 2.283 ( 0.000 0.000 0.887) 0.887 2.300 ( 0.000 0.000 -2.680) 2.680 2.300 ( 0.000 0.000 2.680) 2.680 2.438 ( 0.000 0.000 -3.061) 3.061 2.438 ( 0.000 0.000 3.061) 3.061 2.499 ( 0.000 0.000 -2.393) 2.393 2.499 ( 0.000 0.000 2.393) 2.393 2.700 ( 0.000 0.000 -5.883) 5.883 2.700 ( 0.000 0.000 5.883) 5.883 2.733 ( 0.000 0.000 -1.938) 1.938 2.733 ( 0.000 0.000 1.938) 1.938 2.842 ( 0.000 0.000 -2.227) 2.227 2.842 ( 0.000 0.000 2.227) 2.227 2.858 ( 0.000 0.000 -0.702) 0.702 2.858 ( 0.000 0.000 0.702) 0.702 2.904 ( 0.000 0.000 -1.360) 1.360 2.904 ( 0.000 0.000 1.360) 1.360 3.035 ( 0.000 0.000 -1.394) 1.394 3.035 ( 0.000 0.000 1.394) 1.394 3.163 ( 0.000 0.000 -1.699) 1.699 3.163 ( 0.000 0.000 1.699) 1.699 3.203 ( 0.000 0.000 -5.867) 5.867 3.203 ( 0.000 0.000 5.867) 5.867 3.266 ( 0.000 0.000 -1.736) 1.736 3.266 ( 0.000 0.000 1.736) 1.736 3.349 ( 0.000 0.000 -3.600) 3.600 3.349 ( 0.000 0.000 3.600) 3.600 3.421 ( 0.000 0.000 -0.745) 0.745 3.421 ( 0.000 0.000 0.745) 0.745 3.475 ( 0.000 0.000 -2.875) 2.875 3.475 ( 0.000 0.000 2.875) 2.875 3.479 ( 0.000 0.000 -0.405) 0.405 3.479 ( 0.000 0.000 0.405) 0.405 3.536 ( 0.000 0.000 -2.423) 2.423 3.536 ( 0.000 0.000 2.423) 2.423 3.764 ( 0.000 0.000 -1.789) 1.789 3.764 ( 0.000 0.000 1.789) 1.789 3.826 ( 0.000 0.000 -0.341) 0.341 3.826 ( 0.000 0.000 0.341) 0.341 3.882 ( 0.000 0.000 -1.691) 1.691 3.882 ( 0.000 0.000 1.691) 1.691 3.983 ( 0.000 0.000 -0.628) 0.628 3.983 ( 0.000 0.000 0.628) 0.628 4.263 ( 0.000 0.000 -0.090) 0.090 4.263 ( 0.000 0.000 0.090) 0.090 4.314 ( 0.000 0.000 -0.549) 0.549 4.314 ( 0.000 0.000 0.549) 0.549 4.482 ( 0.000 0.000 -0.343) 0.343 4.482 ( 0.000 0.000 0.343) 0.343 4.579 ( 0.000 0.000 -0.623) 0.623 4.579 ( 0.000 0.000 0.623) 0.623 4.781 ( 0.000 0.000 -0.241) 0.241 4.781 ( 0.000 0.000 0.241) 0.241 4.849 ( 0.000 0.000 -0.148) 0.148 4.849 ( 0.000 0.000 0.148) 0.148 5.005 ( 0.000 0.000 -5.775) 5.775 5.005 ( 0.000 0.000 5.775) 5.775 5.410 ( 0.000 0.000 -6.466) 6.466 5.410 ( 0.000 0.000 6.466) 6.466 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 3.804 0.000 -6.703) 7.707 0.692 ( 3.804 0.000 6.703) 7.707 0.895 ( 0.693 0.000 -5.412) 5.456 0.895 ( 0.693 0.000 5.412) 5.456 1.114 ( 1.221 0.000 -4.452) 4.616 1.114 ( 1.221 0.000 4.452) 4.616 1.129 ( 0.462 0.000 -0.180) 0.495 1.129 ( 0.462 0.000 0.180) 0.495 1.166 ( -1.316 0.000 -2.281) 2.633 1.166 ( -1.316 0.000 2.281) 2.633 1.300 ( -2.378 0.000 -2.529) 3.471 1.300 ( -2.378 0.000 2.529) 3.471 1.385 ( -1.020 0.000 -1.089) 1.493 1.385 ( -1.020 0.000 1.089) 1.493 1.529 ( -1.727 0.000 -2.950) 3.419 1.529 ( -1.727 0.000 2.950) 3.419 1.662 ( -0.669 0.000 -2.378) 2.470 1.662 ( -0.669 0.000 2.378) 2.470 1.669 ( 2.965 0.000 -0.811) 3.074 1.669 ( 2.965 0.000 0.811) 3.074 1.772 ( -0.861 0.000 -2.062) 2.234 1.772 ( -0.861 0.000 2.062) 2.234 1.791 ( -1.343 0.000 -3.556) 3.801 1.791 ( -1.343 0.000 3.556) 3.801 1.877 ( 2.135 0.000 -0.172) 2.142 1.877 ( 2.135 0.000 0.172) 2.142 1.960 ( -0.596 0.000 -3.397) 3.449 1.960 ( -0.596 0.000 3.397) 3.449 1.975 ( -0.486 0.000 -1.887) 1.949 1.975 ( -0.486 0.000 1.887) 1.949 2.094 ( -0.710 0.000 -0.370) 0.801 2.094 ( -0.710 0.000 0.370) 0.801 2.109 ( -1.693 0.000 -0.322) 1.724 2.109 ( -1.693 0.000 0.322) 1.724 2.233 ( 0.748 0.000 -2.459) 2.571 2.233 ( 0.748 0.000 2.459) 2.571 2.299 ( 0.909 0.000 -1.144) 1.462 2.299 ( 0.909 0.000 1.144) 1.462 2.316 ( 0.876 0.000 -0.364) 0.948 2.316 ( 0.876 0.000 0.364) 0.948 2.435 ( -0.080 0.000 -2.602) 2.603 2.435 ( -0.080 0.000 2.602) 2.603 2.518 ( 2.032 0.000 -0.552) 2.106 2.518 ( 2.032 0.000 0.552) 2.106 2.645 ( -4.101 0.000 -4.906) 6.395 2.645 ( -4.101 0.000 4.906) 6.395 2.705 ( -2.439 0.000 -2.205) 3.288 2.705 ( -2.439 0.000 2.205) 3.288 2.856 ( 0.807 0.000 -1.645) 1.832 2.856 ( 0.807 0.000 1.645) 1.832 2.890 ( 2.933 0.000 -0.938) 3.079 2.890 ( 2.933 0.000 0.938) 3.079 2.914 ( 0.843 0.000 -0.837) 1.188 2.914 ( 0.843 0.000 0.837) 1.188 3.010 ( -2.450 0.000 -1.318) 2.782 3.010 ( -2.450 0.000 1.318) 2.782 3.146 ( -0.816 0.000 -2.100) 2.253 3.146 ( -0.816 0.000 2.100) 2.253 3.206 ( -2.657 0.000 -1.620) 3.112 3.206 ( -2.657 0.000 1.620) 3.112 3.245 ( 1.362 0.000 -1.182) 1.803 3.245 ( 1.362 0.000 1.182) 1.803 3.357 ( 0.649 0.000 -2.809) 2.883 3.357 ( 0.649 0.000 2.809) 2.883 3.422 ( 0.102 0.000 -0.635) 0.643 3.422 ( 0.102 0.000 0.635) 0.643 3.473 ( -0.215 0.000 -2.183) 2.194 3.473 ( -0.215 0.000 2.183) 2.194 3.503 ( 1.346 0.000 -1.753) 2.210 3.503 ( 1.346 0.000 1.753) 2.210 3.542 ( 0.264 0.000 -2.425) 2.439 3.542 ( 0.264 0.000 2.425) 2.439 3.784 ( 1.393 0.000 -1.260) 1.878 3.784 ( 1.393 0.000 1.260) 1.878 3.827 ( 0.008 0.000 -0.241) 0.241 3.827 ( 0.008 0.000 0.241) 0.241 3.918 ( 2.272 0.000 -0.889) 2.439 3.918 ( 2.272 0.000 0.889) 2.439 3.993 ( 1.872 0.000 -1.014) 2.129 3.993 ( 1.872 0.000 1.014) 2.129 4.263 ( 0.013 0.000 -0.064) 0.065 4.263 ( 0.013 0.000 0.064) 0.065 4.307 ( -0.529 0.000 -0.594) 0.796 4.307 ( -0.529 0.000 0.594) 0.796 4.503 ( 2.311 0.000 -1.500) 2.755 4.503 ( 2.311 0.000 1.500) 2.755 4.588 ( 0.461 0.000 -0.581) 0.742 4.588 ( 0.461 0.000 0.581) 0.742 4.780 ( -0.068 0.000 -0.171) 0.184 4.780 ( -0.068 0.000 0.171) 0.184 4.836 ( -1.645 0.000 -1.784) 2.426 4.836 ( -1.645 0.000 1.784) 2.426 4.938 ( -5.272 0.000 -3.402) 6.274 4.938 ( -5.272 0.000 3.402) 6.274 5.434 ( 1.805 0.000 -4.185) 4.557 5.434 ( 1.805 0.000 4.185) 4.557 ======================= Grid point 79 (30/36) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 0.000 0.000) 0.000 0.742 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 -0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 -0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.666 ( -0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.730 ( -0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.742 ( -0.000 0.000 -0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.743 ( -0.000 0.000 0.000) 0.000 1.930 ( -0.000 0.000 -0.000) 0.000 1.930 ( 0.000 0.000 -0.000) 0.000 1.934 ( -0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.091 ( -0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 -0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.305 ( -0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.437 ( -0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.600 ( -0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.671 ( -0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.948 ( -0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.957 ( -0.000 0.000 -0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 -0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.266 ( -0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 -0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 -0.000) 0.000 3.519 ( -0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 -0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.932 ( -0.000 0.000 0.000) 0.000 3.932 ( -0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.552 ( -0.000 0.000 -0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.579 ( -0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.800 ( -0.000 0.000 0.000) 0.000 4.800 ( -0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 85 (31/36) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 4.583 -6.352) 7.833 0.704 ( 0.000 4.583 6.352) 7.833 0.950 ( 0.000 0.519 -11.564) 11.576 0.950 ( 0.000 0.519 11.564) 11.576 1.081 ( 0.000 -3.331 -0.618) 3.387 1.081 ( 0.000 -3.331 0.618) 3.387 1.151 ( 0.000 6.756 -1.324) 6.885 1.151 ( 0.000 6.756 1.324) 6.885 1.199 ( 0.000 1.949 -0.693) 2.068 1.199 ( 0.000 1.949 0.693) 2.068 1.306 ( 0.000 -0.955 -1.403) 1.697 1.306 ( 0.000 -0.955 1.403) 1.697 1.420 ( 0.000 0.994 -1.178) 1.541 1.420 ( 0.000 0.994 1.178) 1.541 1.536 ( 0.000 -0.244 -3.285) 3.294 1.536 ( 0.000 -0.244 3.285) 3.294 1.598 ( 0.000 -1.215 -2.248) 2.556 1.598 ( 0.000 -1.215 2.248) 2.556 1.698 ( 0.000 -5.124 -1.802) 5.431 1.698 ( 0.000 -5.124 1.802) 5.431 1.743 ( 0.000 2.398 -3.109) 3.926 1.743 ( 0.000 2.398 3.109) 3.926 1.815 ( 0.000 -0.208 -0.854) 0.879 1.815 ( 0.000 -0.208 0.854) 0.879 1.924 ( 0.000 2.518 -3.907) 4.648 1.924 ( 0.000 2.518 3.907) 4.648 1.933 ( 0.000 2.840 -2.230) 3.611 1.933 ( 0.000 2.840 2.230) 3.611 2.001 ( 0.000 -3.141 -2.097) 3.777 2.001 ( 0.000 -3.141 2.097) 3.777 2.080 ( 0.000 4.082 -0.164) 4.085 2.080 ( 0.000 4.082 0.164) 4.085 2.173 ( 0.000 -4.938 -3.164) 5.865 2.173 ( 0.000 -4.938 3.164) 5.865 2.215 ( 0.000 5.835 -0.418) 5.850 2.215 ( 0.000 5.835 0.418) 5.850 2.270 ( 0.000 1.908 -0.278) 1.928 2.270 ( 0.000 1.908 0.278) 1.928 2.371 ( 0.000 3.436 -0.596) 3.487 2.371 ( 0.000 3.436 0.596) 3.487 2.484 ( 0.000 3.319 -0.208) 3.325 2.484 ( 0.000 3.319 0.208) 3.325 2.553 ( 0.000 1.999 -0.808) 2.156 2.553 ( 0.000 1.999 0.808) 2.156 2.661 ( 0.000 -0.885 -2.964) 3.093 2.661 ( 0.000 -0.885 2.964) 3.093 2.764 ( 0.000 0.112 -2.621) 2.623 2.764 ( 0.000 0.112 2.621) 2.623 2.790 ( 0.000 -1.865 -0.525) 1.938 2.790 ( 0.000 -1.865 0.525) 1.938 2.856 ( 0.000 -1.825 -1.045) 2.103 2.856 ( 0.000 -1.825 1.045) 2.103 2.939 ( 0.000 2.026 -0.848) 2.196 2.939 ( 0.000 2.026 0.848) 2.196 3.050 ( 0.000 0.889 -1.396) 1.655 3.050 ( 0.000 0.889 1.396) 1.655 3.130 ( 0.000 -3.000 -1.253) 3.251 3.130 ( 0.000 -3.000 1.253) 3.251 3.198 ( 0.000 -0.410 -3.134) 3.160 3.198 ( 0.000 -0.410 3.134) 3.160 3.234 ( 0.000 -0.615 -3.010) 3.073 3.234 ( 0.000 -0.615 3.010) 3.073 3.381 ( 0.000 -0.020 -0.714) 0.714 3.381 ( 0.000 -0.020 0.714) 0.714 3.395 ( 0.000 -0.688 -1.463) 1.617 3.395 ( 0.000 -0.688 1.463) 1.617 3.441 ( 0.000 0.065 -1.732) 1.733 3.441 ( 0.000 0.065 1.732) 1.733 3.523 ( 0.000 -1.106 -0.008) 1.106 3.523 ( 0.000 -1.106 0.008) 1.106 3.569 ( 0.000 4.504 -2.085) 4.963 3.569 ( 0.000 4.504 2.085) 4.963 3.650 ( 0.000 -6.747 -2.532) 7.206 3.650 ( 0.000 -6.747 2.532) 7.206 3.796 ( 0.000 -3.304 -1.546) 3.648 3.796 ( 0.000 -3.304 1.546) 3.648 3.861 ( 0.000 -0.783 -1.094) 1.345 3.861 ( 0.000 -0.783 1.094) 1.345 3.942 ( 0.000 -2.092 -0.466) 2.143 3.942 ( 0.000 -2.092 0.466) 2.143 4.214 ( 0.000 -1.097 -0.279) 1.132 4.214 ( 0.000 -1.097 0.279) 1.132 4.376 ( 0.000 -10.479 -0.055) 10.479 4.376 ( 0.000 -10.479 0.055) 10.479 4.453 ( 0.000 2.221 -0.029) 2.221 4.453 ( 0.000 2.221 0.029) 2.221 4.589 ( 0.000 8.991 -0.664) 9.016 4.589 ( 0.000 8.991 0.664) 9.016 4.795 ( 0.000 1.047 -3.794) 3.936 4.795 ( 0.000 1.047 3.794) 3.936 4.979 ( 0.000 4.406 -3.194) 5.441 4.979 ( 0.000 4.406 3.194) 5.441 5.001 ( 0.000 1.764 -1.246) 2.160 5.001 ( 0.000 1.764 1.246) 2.160 5.359 ( 0.000 -3.438 -6.108) 7.009 5.359 ( 0.000 -3.438 6.108) 7.009 ======================= Grid point 87 (32/36) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 3.027 3.541 -5.269) 7.033 0.737 ( 3.027 3.541 5.269) 7.033 0.979 ( 2.829 1.001 -10.592) 11.009 0.979 ( 2.829 1.001 10.592) 11.009 1.037 ( -3.024 -5.883 -0.422) 6.628 1.037 ( -3.024 -5.883 0.422) 6.628 1.121 ( -3.005 4.616 -4.968) 7.417 1.121 ( -3.005 4.616 4.968) 7.417 1.195 ( -1.378 3.472 -1.119) 3.899 1.195 ( -1.378 3.472 1.119) 3.899 1.338 ( 2.476 1.695 -0.160) 3.005 1.338 ( 2.476 1.695 0.160) 3.005 1.412 ( -0.542 1.377 -1.191) 1.899 1.412 ( -0.542 1.377 1.191) 1.899 1.489 ( -2.180 -2.199 -1.906) 3.636 1.489 ( -2.180 -2.199 1.906) 3.636 1.641 ( 2.773 0.393 -3.278) 4.311 1.641 ( 2.773 0.393 3.278) 4.311 1.719 ( 0.761 -3.029 -1.728) 3.569 1.719 ( 0.761 -3.029 1.728) 3.569 1.755 ( 1.395 0.158 -2.394) 2.775 1.755 ( 1.395 0.158 2.394) 2.775 1.810 ( -0.717 0.047 -1.146) 1.353 1.810 ( -0.717 0.047 1.146) 1.353 1.880 ( -2.782 2.760 -3.882) 5.516 1.880 ( -2.782 2.760 3.882) 5.516 1.941 ( 0.095 1.559 -0.990) 1.849 1.941 ( 0.095 1.559 0.990) 1.849 2.000 ( -0.387 -2.769 -0.712) 2.886 2.000 ( -0.387 -2.769 0.712) 2.886 2.050 ( -0.640 1.623 -0.993) 2.007 2.050 ( -0.640 1.623 0.993) 2.007 2.153 ( -4.187 3.770 -0.417) 5.650 2.153 ( -4.187 3.770 0.417) 5.650 2.237 ( 3.853 -1.774 -2.792) 5.078 2.237 ( 3.853 -1.774 2.792) 5.078 2.313 ( 2.275 4.652 -1.415) 5.368 2.313 ( 2.275 4.652 1.415) 5.368 2.374 ( 0.292 3.234 -0.769) 3.337 2.374 ( 0.292 3.234 0.769) 3.337 2.476 ( -0.521 3.100 -2.368) 3.936 2.476 ( -0.521 3.100 2.368) 3.936 2.561 ( 0.522 1.130 -0.593) 1.379 2.561 ( 0.522 1.130 0.593) 1.379 2.619 ( -2.851 -1.052 -3.227) 4.433 2.619 ( -2.851 -1.052 3.227) 4.433 2.729 ( -2.122 0.713 -1.682) 2.800 2.729 ( -2.122 0.713 1.682) 2.800 2.823 ( 1.275 -1.981 -1.453) 2.768 2.823 ( 1.275 -1.981 1.453) 2.768 2.851 ( -0.482 -2.272 -1.628) 2.836 2.851 ( -0.482 -2.272 1.628) 2.836 2.953 ( 1.815 1.959 -0.368) 2.696 2.953 ( 1.815 1.959 0.368) 2.696 3.036 ( -1.384 1.266 -1.074) 2.162 3.036 ( -1.384 1.266 1.074) 2.162 3.141 ( 0.815 -0.866 -0.473) 1.280 3.141 ( 0.815 -0.866 0.473) 1.280 3.190 ( -1.657 -0.837 -0.943) 2.083 3.190 ( -1.657 -0.837 0.943) 2.083 3.224 ( 0.326 -0.598 -1.155) 1.341 3.224 ( 0.326 -0.598 1.155) 1.341 3.374 ( 0.331 -0.649 -1.793) 1.935 3.374 ( 0.331 -0.649 1.793) 1.935 3.418 ( 0.784 1.400 -1.915) 2.498 3.418 ( 0.784 1.400 1.915) 2.498 3.448 ( 0.758 -1.523 -2.784) 3.263 3.448 ( 0.758 -1.523 2.784) 3.263 3.517 ( -0.820 -2.253 -0.946) 2.578 3.517 ( -0.820 -2.253 0.946) 2.578 3.556 ( -0.643 3.150 -1.620) 3.600 3.556 ( -0.643 3.150 1.620) 3.600 3.696 ( 3.517 -5.115 -1.973) 6.513 3.696 ( 3.517 -5.115 1.973) 6.513 3.799 ( -0.157 -3.222 -1.194) 3.439 3.799 ( -0.157 -3.222 1.194) 3.439 3.873 ( 1.346 -2.510 -0.572) 2.905 3.873 ( 1.346 -2.510 0.572) 2.905 3.934 ( -0.689 -1.902 -0.796) 2.174 3.934 ( -0.689 -1.902 0.796) 2.174 4.210 ( -0.333 -1.181 -0.076) 1.229 4.210 ( -0.333 -1.181 0.076) 1.229 4.377 ( 0.069 -10.844 -0.078) 10.845 4.377 ( 0.069 -10.844 0.078) 10.845 4.463 ( 0.768 2.840 -0.428) 2.973 4.463 ( 0.768 2.840 0.428) 2.973 4.609 ( 2.541 8.708 -0.540) 9.087 4.609 ( 2.541 8.708 0.540) 9.087 4.806 ( -0.653 0.035 -4.834) 4.878 4.806 ( -0.653 0.035 4.834) 4.878 4.923 ( -2.606 4.235 -2.913) 5.763 4.923 ( -2.606 4.235 2.913) 5.763 4.997 ( -1.659 5.424 -3.925) 6.898 4.997 ( -1.659 5.424 3.925) 6.898 5.369 ( 0.760 -4.915 -4.148) 6.477 5.369 ( 0.760 -4.915 4.148) 6.477 ======================= Grid point 89 (33/36) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -0.000 2.453 -0.000) 2.453 0.777 ( 0.000 2.453 0.000) 2.453 0.997 ( 0.000 -6.929 -0.000) 6.929 0.997 ( -0.000 -6.929 -0.000) 6.929 1.049 ( -0.000 8.201 0.000) 8.201 1.049 ( 0.000 8.201 0.000) 8.201 1.058 ( -0.000 -4.637 -0.000) 4.637 1.058 ( 0.000 -4.637 -0.000) 4.637 1.164 ( -0.000 4.044 0.000) 4.044 1.164 ( 0.000 4.044 0.000) 4.044 1.369 ( -0.000 4.268 -0.000) 4.268 1.369 ( 0.000 4.268 -0.000) 4.268 1.407 ( -0.000 1.177 0.000) 1.177 1.407 ( 0.000 1.177 0.000) 1.177 1.472 ( -0.000 -2.162 0.000) 2.162 1.472 ( 0.000 -2.162 0.000) 2.162 1.688 ( -0.000 -0.120 0.000) 0.120 1.688 ( 0.000 -0.120 0.000) 0.120 1.705 ( -0.000 0.429 -0.000) 0.429 1.705 ( 0.000 0.429 -0.000) 0.429 1.774 ( 0.000 -1.832 0.000) 1.832 1.774 ( 0.000 -1.832 0.000) 1.832 1.787 ( -0.000 1.002 -0.000) 1.002 1.787 ( 0.000 1.002 0.000) 1.002 1.874 ( -0.000 -1.161 -0.000) 1.161 1.874 ( 0.000 -1.161 -0.000) 1.161 1.923 ( -0.000 3.197 0.000) 3.197 1.923 ( 0.000 3.197 0.000) 3.197 1.997 ( 0.000 -3.198 0.000) 3.198 1.997 ( 0.000 -3.198 0.000) 3.198 2.078 ( -0.000 -1.901 0.000) 1.901 2.078 ( 0.000 -1.901 0.000) 1.901 2.083 ( -0.000 6.889 -0.000) 6.889 2.083 ( 0.000 6.889 -0.000) 6.889 2.273 ( -0.000 -1.296 -0.000) 1.296 2.273 ( 0.000 -1.296 -0.000) 1.296 2.337 ( -0.000 6.398 -0.000) 6.398 2.337 ( 0.000 6.398 -0.000) 6.398 2.376 ( -0.000 3.500 0.000) 3.500 2.376 ( 0.000 3.500 0.000) 3.500 2.476 ( -0.000 3.072 -0.000) 3.072 2.476 ( 0.000 3.072 -0.000) 3.072 2.560 ( -0.000 -1.405 0.000) 1.405 2.560 ( 0.000 -1.405 0.000) 1.405 2.596 ( -0.000 -0.178 0.000) 0.178 2.596 ( 0.000 -0.178 0.000) 0.178 2.703 ( -0.000 1.805 0.000) 1.805 2.703 ( 0.000 1.805 0.000) 1.805 2.830 ( 0.000 -1.162 0.000) 1.162 2.830 ( -0.000 -1.162 0.000) 1.162 2.846 ( 0.000 -4.430 -0.000) 4.430 2.846 ( -0.000 -4.430 0.000) 4.430 2.991 ( -0.000 1.579 0.000) 1.579 2.991 ( 0.000 1.579 0.000) 1.579 3.008 ( -0.000 2.542 0.000) 2.542 3.008 ( 0.000 2.542 0.000) 2.542 3.150 ( -0.000 0.906 -0.000) 0.906 3.150 ( 0.000 0.906 0.000) 0.906 3.165 ( -0.000 -0.523 0.000) 0.523 3.165 ( 0.000 -0.523 0.000) 0.523 3.233 ( -0.000 -1.886 0.000) 1.886 3.233 ( 0.000 -1.886 0.000) 1.886 3.380 ( -0.000 -0.436 -0.000) 0.436 3.380 ( 0.000 -0.436 -0.000) 0.436 3.425 ( -0.000 1.865 0.000) 1.865 3.425 ( 0.000 1.865 -0.000) 1.865 3.460 ( -0.000 -1.365 0.000) 1.365 3.460 ( 0.000 -1.365 0.000) 1.365 3.502 ( -0.000 -3.640 -0.000) 3.640 3.502 ( 0.000 -3.640 -0.000) 3.640 3.550 ( -0.000 2.859 0.000) 2.859 3.550 ( 0.000 2.859 0.000) 2.859 3.739 ( -0.000 -4.287 0.000) 4.287 3.739 ( 0.000 -4.287 0.000) 4.287 3.790 ( -0.000 -3.122 0.000) 3.122 3.790 ( 0.000 -3.122 0.000) 3.122 3.895 ( -0.000 -5.236 0.000) 5.236 3.895 ( 0.000 -5.236 0.000) 5.236 3.923 ( 0.000 -1.120 -0.000) 1.120 3.923 ( 0.000 -1.120 0.000) 1.120 4.206 ( 0.000 -1.233 0.000) 1.233 4.206 ( 0.000 -1.233 0.000) 1.233 4.378 ( 0.000 -11.260 0.000) 11.260 4.378 ( 0.000 -11.260 0.000) 11.260 4.471 ( 0.000 3.571 0.000) 3.571 4.471 ( 0.000 3.571 0.000) 3.571 4.667 ( -0.000 10.703 -0.000) 10.703 4.667 ( 0.000 10.703 0.000) 10.703 4.749 ( -0.000 -2.911 0.000) 2.911 4.749 ( 0.000 -2.911 0.000) 2.911 4.941 ( -0.000 5.502 -0.000) 5.502 4.941 ( 0.000 5.502 -0.000) 5.502 4.950 ( -0.000 6.899 0.000) 6.899 4.950 ( 0.000 6.899 0.000) 6.899 5.378 ( 0.000 -6.099 0.000) 6.099 5.378 ( 0.000 -6.099 0.000) 6.099 ======================= Grid point 95 (34/36) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 2.904 -1.286) 3.176 0.805 ( 0.000 2.904 1.286) 3.176 0.953 ( 0.000 2.064 -3.557) 4.112 0.953 ( 0.000 2.064 3.557) 4.112 1.011 ( 0.000 -2.408 -2.377) 3.384 1.011 ( 0.000 -2.408 2.377) 3.384 1.123 ( 0.000 -4.411 -1.679) 4.720 1.123 ( 0.000 -4.411 1.679) 4.720 1.293 ( 0.000 1.302 -2.016) 2.400 1.293 ( 0.000 1.302 2.016) 2.400 1.396 ( 0.000 5.851 -0.304) 5.859 1.396 ( 0.000 5.851 0.304) 5.859 1.433 ( 0.000 1.656 -1.211) 2.051 1.433 ( 0.000 1.656 1.211) 2.051 1.513 ( 0.000 -1.708 -1.208) 2.092 1.513 ( 0.000 -1.708 1.208) 2.092 1.570 ( 0.000 -4.775 -1.220) 4.928 1.570 ( 0.000 -4.775 1.220) 4.928 1.657 ( 0.000 4.616 -1.873) 4.982 1.657 ( 0.000 4.616 1.873) 4.982 1.741 ( 0.000 -4.006 -1.034) 4.137 1.741 ( 0.000 -4.006 1.034) 4.137 1.792 ( 0.000 0.768 -0.479) 0.905 1.792 ( 0.000 0.768 0.479) 0.905 1.906 ( 0.000 1.362 -2.677) 3.003 1.906 ( 0.000 1.362 2.677) 3.003 1.963 ( 0.000 -2.795 -1.177) 3.033 1.963 ( 0.000 -2.795 1.177) 3.033 2.089 ( 0.000 0.167 -2.483) 2.488 2.089 ( 0.000 0.167 2.483) 2.488 2.123 ( 0.000 -0.637 -0.524) 0.825 2.123 ( 0.000 -0.637 0.524) 0.825 2.158 ( 0.000 9.791 -2.639) 10.140 2.158 ( 0.000 9.791 2.639) 10.140 2.320 ( 0.000 3.529 -0.620) 3.583 2.320 ( 0.000 3.529 0.620) 3.583 2.354 ( 0.000 1.679 -4.882) 5.163 2.354 ( 0.000 1.679 4.882) 5.163 2.425 ( 0.000 2.386 -3.028) 3.855 2.425 ( 0.000 2.386 3.028) 3.855 2.518 ( 0.000 -3.149 -0.302) 3.163 2.518 ( 0.000 -3.149 0.302) 3.163 2.554 ( 0.000 2.033 -0.830) 2.196 2.554 ( 0.000 2.033 0.830) 2.196 2.642 ( 0.000 -2.077 -0.084) 2.079 2.642 ( 0.000 -2.077 0.084) 2.079 2.678 ( 0.000 -4.128 -0.316) 4.140 2.678 ( 0.000 -4.128 0.316) 4.140 2.815 ( 0.000 1.150 -0.726) 1.360 2.815 ( 0.000 1.150 0.726) 1.360 2.857 ( 0.000 1.996 -0.226) 2.009 2.857 ( 0.000 1.996 0.226) 2.009 2.948 ( 0.000 -0.393 -0.934) 1.013 2.948 ( 0.000 -0.393 0.934) 1.013 3.028 ( 0.000 -2.444 -0.723) 2.549 3.028 ( 0.000 -2.444 0.723) 2.549 3.076 ( 0.000 -1.304 -1.204) 1.774 3.076 ( 0.000 -1.304 1.204) 1.774 3.207 ( 0.000 1.395 -0.506) 1.484 3.207 ( 0.000 1.395 0.506) 1.484 3.236 ( 0.000 -0.578 -0.693) 0.902 3.236 ( 0.000 -0.578 0.693) 0.902 3.330 ( 0.000 -2.220 -0.824) 2.367 3.330 ( 0.000 -2.220 0.824) 2.367 3.405 ( 0.000 0.442 -1.795) 1.849 3.405 ( 0.000 0.442 1.795) 1.849 3.455 ( 0.000 -0.979 -1.485) 1.779 3.455 ( 0.000 -0.979 1.485) 1.779 3.500 ( 0.000 2.576 -1.079) 2.793 3.500 ( 0.000 2.576 1.079) 2.793 3.573 ( 0.000 -2.201 -1.199) 2.507 3.573 ( 0.000 -2.201 1.199) 2.507 3.675 ( 0.000 4.281 -3.915) 5.801 3.675 ( 0.000 4.281 3.915) 5.801 3.739 ( 0.000 -0.996 -0.584) 1.154 3.739 ( 0.000 -0.996 0.584) 1.154 3.832 ( 0.000 -1.617 -2.063) 2.621 3.832 ( 0.000 -1.617 2.063) 2.621 3.881 ( 0.000 -3.265 -0.104) 3.266 3.881 ( 0.000 -3.265 0.104) 3.266 4.182 ( 0.000 -1.582 -0.473) 1.651 4.182 ( 0.000 -1.582 0.473) 1.651 4.201 ( 0.000 -4.053 -0.425) 4.075 4.201 ( 0.000 -4.053 0.425) 4.075 4.509 ( 0.000 2.865 -1.511) 3.239 4.509 ( 0.000 2.865 1.511) 3.239 4.727 ( 0.000 2.166 -0.859) 2.330 4.727 ( 0.000 2.166 0.859) 2.330 4.791 ( 0.000 -0.599 -3.565) 3.615 4.791 ( 0.000 -0.599 3.565) 3.615 4.981 ( 0.000 -1.416 -2.488) 2.863 4.981 ( 0.000 -1.416 2.488) 2.863 5.082 ( 0.000 2.751 -1.158) 2.985 5.082 ( 0.000 2.751 1.158) 2.985 5.319 ( 0.000 -0.185 -2.683) 2.690 5.319 ( 0.000 -0.185 2.683) 2.690 ======================= Grid point 97 (35/36) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.333 0.828 -2.876) 3.012 0.794 ( -0.333 0.828 2.876) 3.012 0.910 ( -4.907 -3.074 -1.025) 5.880 0.910 ( -4.907 -3.074 1.025) 5.880 1.013 ( 3.046 2.926 -5.603) 7.016 1.013 ( 3.046 2.926 5.603) 7.016 1.155 ( -0.285 -1.948 -2.491) 3.175 1.155 ( -0.285 -1.948 2.491) 3.175 1.315 ( 2.535 1.605 -1.107) 3.198 1.315 ( 2.535 1.605 1.107) 3.198 1.367 ( -1.736 3.163 -1.127) 3.780 1.367 ( -1.736 3.163 1.127) 3.780 1.437 ( -0.948 0.658 -1.785) 2.125 1.437 ( -0.948 0.658 1.785) 2.125 1.476 ( -1.315 1.701 -2.592) 3.368 1.476 ( -1.315 1.701 2.592) 3.368 1.586 ( 1.813 -4.525 -2.126) 5.318 1.586 ( 1.813 -4.525 2.126) 5.318 1.694 ( -1.094 -1.577 -1.912) 2.709 1.694 ( -1.094 -1.577 1.912) 2.709 1.721 ( 1.665 0.306 -1.307) 2.139 1.721 ( 1.665 0.306 1.307) 2.139 1.794 ( -0.114 -0.955 -0.755) 1.223 1.794 ( -0.114 -0.955 0.755) 1.223 1.893 ( -1.364 1.693 -1.961) 2.928 1.893 ( -1.364 1.693 1.961) 2.928 1.955 ( -0.761 -3.089 -1.111) 3.370 1.955 ( -0.761 -3.089 1.111) 3.370 2.064 ( -0.798 5.164 -0.638) 5.264 2.064 ( -0.798 5.164 0.638) 5.264 2.146 ( -0.114 3.740 -2.567) 4.537 2.146 ( -0.114 3.740 2.567) 4.537 2.192 ( 3.453 2.588 -2.718) 5.099 2.192 ( 3.453 2.588 2.718) 5.099 2.280 ( -1.768 5.342 -2.031) 5.983 2.280 ( -1.768 5.342 2.031) 5.983 2.387 ( 1.620 -2.936 -3.509) 4.854 2.387 ( 1.620 -2.936 3.509) 4.854 2.425 ( -0.469 2.117 -1.537) 2.658 2.425 ( -0.469 2.117 1.537) 2.658 2.527 ( 0.216 -0.643 -0.650) 0.940 2.527 ( 0.216 -0.643 0.650) 0.940 2.545 ( -0.385 2.492 -1.669) 3.023 2.545 ( -0.385 2.492 1.669) 3.024 2.607 ( -1.779 -1.574 -0.964) 2.563 2.607 ( -1.779 -1.574 0.964) 2.563 2.679 ( -0.255 -3.690 -1.214) 3.893 2.679 ( -0.255 -3.690 1.214) 3.893 2.807 ( -0.662 0.816 -0.588) 1.204 2.807 ( -0.662 0.816 0.588) 1.204 2.842 ( -1.627 0.164 -0.270) 1.658 2.842 ( -1.627 0.164 0.270) 1.658 2.973 ( 2.263 0.569 -0.312) 2.354 2.973 ( 2.263 0.569 0.312) 2.354 3.028 ( -0.159 -1.714 -1.076) 2.030 3.028 ( -0.159 -1.714 1.076) 2.030 3.108 ( 2.686 -1.062 -0.908) 3.028 3.108 ( 2.686 -1.062 0.908) 3.028 3.197 ( -1.589 0.743 -0.391) 1.797 3.197 ( -1.589 0.743 0.391) 1.797 3.230 ( 0.340 0.339 -1.267) 1.355 3.230 ( 0.340 0.339 1.267) 1.355 3.333 ( 0.124 -2.668 -0.980) 2.845 3.333 ( 0.124 -2.668 0.980) 2.845 3.403 ( 0.065 -0.189 -1.238) 1.254 3.403 ( 0.065 -0.189 1.238) 1.254 3.447 ( -0.900 -1.363 -1.023) 1.927 3.447 ( -0.900 -1.363 1.023) 1.927 3.506 ( 0.531 3.802 -0.847) 3.931 3.506 ( 0.531 3.802 0.847) 3.931 3.588 ( 0.946 -1.593 -1.500) 2.384 3.588 ( 0.946 -1.593 1.500) 2.384 3.688 ( 1.439 2.898 -2.860) 4.318 3.688 ( 1.439 2.898 2.860) 4.318 3.737 ( -0.352 -1.106 -0.167) 1.172 3.737 ( -0.352 -1.106 0.167) 1.172 3.826 ( -0.520 -1.570 -1.636) 2.326 3.826 ( -0.520 -1.570 1.636) 2.326 3.874 ( -0.548 -3.617 -0.353) 3.675 3.874 ( -0.548 -3.617 0.353) 3.675 4.178 ( -0.325 -1.384 -0.365) 1.468 4.178 ( -0.325 -1.384 0.365) 1.468 4.199 ( -0.158 -4.203 -0.309) 4.217 4.199 ( -0.158 -4.203 0.309) 4.217 4.526 ( 1.607 3.206 -1.449) 3.868 4.526 ( 1.607 3.206 1.449) 3.868 4.692 ( -2.534 -1.579 -2.513) 3.902 4.692 ( -2.534 -1.579 2.513) 3.902 4.831 ( 2.835 3.034 -1.809) 4.530 4.831 ( 2.835 3.034 1.809) 4.530 4.995 ( 0.671 -0.529 -2.936) 3.057 4.995 ( 0.671 -0.529 2.936) 3.057 5.083 ( 0.825 3.292 -3.152) 4.632 5.083 ( 0.825 3.292 3.152) 4.632 5.288 ( -2.952 -1.562 -2.452) 4.144 5.288 ( -2.952 -1.562 2.452) 4.144 ======================= Grid point 99 (36/36) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.000 0.144 0.000) 0.144 0.800 ( 0.000 0.144 0.000) 0.144 0.850 ( 0.000 -4.940 0.000) 4.940 0.850 ( 0.000 -4.940 0.000) 4.940 1.058 ( -0.000 4.131 0.000) 4.131 1.058 ( 0.000 4.131 0.000) 4.131 1.132 ( -0.000 -0.852 0.000) 0.852 1.132 ( 0.000 -0.852 0.000) 0.852 1.314 ( -0.000 6.488 -0.000) 6.488 1.314 ( 0.000 6.488 -0.000) 6.488 1.385 ( -0.000 -1.804 0.000) 1.804 1.385 ( 0.000 -1.804 0.000) 1.804 1.427 ( -0.000 1.516 0.000) 1.516 1.427 ( 0.000 1.516 0.000) 1.516 1.458 ( -0.000 -0.588 0.000) 0.588 1.458 ( 0.000 -0.588 0.000) 0.588 1.630 ( -0.000 -3.566 0.000) 3.566 1.630 ( 0.000 -3.566 0.000) 3.566 1.645 ( -0.000 -3.245 0.000) 3.245 1.645 ( 0.000 -3.245 0.000) 3.245 1.767 ( -0.000 -0.114 -0.000) 0.114 1.767 ( 0.000 -0.114 -0.000) 0.114 1.776 ( -0.000 0.587 0.000) 0.587 1.776 ( 0.000 0.587 0.000) 0.587 1.876 ( 0.000 1.091 0.000) 1.091 1.876 ( 0.000 1.091 0.000) 1.091 1.945 ( -0.000 -3.880 0.000) 3.880 1.945 ( 0.000 -3.880 0.000) 3.880 2.058 ( -0.000 7.327 0.000) 7.327 2.058 ( 0.000 7.327 0.000) 7.327 2.140 ( 0.000 5.775 -0.000) 5.775 2.140 ( 0.000 5.775 -0.000) 5.775 2.240 ( 0.000 -0.386 -0.000) 0.386 2.240 ( -0.000 -0.386 -0.000) 0.386 2.257 ( -0.000 7.396 0.000) 7.396 2.257 ( 0.000 7.396 0.000) 7.396 2.409 ( -0.000 -3.999 -0.000) 3.999 2.409 ( 0.000 -3.999 -0.000) 3.999 2.413 ( -0.000 -1.326 0.000) 1.326 2.413 ( 0.000 -1.326 0.000) 1.326 2.515 ( -0.000 1.615 0.000) 1.615 2.515 ( 0.000 1.615 0.000) 1.615 2.545 ( -0.000 1.556 0.000) 1.556 2.545 ( 0.000 1.556 -0.000) 1.556 2.603 ( -0.000 1.836 0.000) 1.836 2.603 ( 0.000 1.836 0.000) 1.836 2.672 ( -0.000 -4.283 0.000) 4.283 2.672 ( 0.000 -4.283 0.000) 4.283 2.799 ( 0.000 0.534 0.000) 0.534 2.799 ( 0.000 0.534 0.000) 0.534 2.820 ( 0.000 -0.630 -0.000) 0.630 2.820 ( 0.000 -0.630 0.000) 0.630 3.006 ( 0.000 0.121 0.000) 0.121 3.006 ( 0.000 0.121 0.000) 0.121 3.021 ( -0.000 -0.978 0.000) 0.978 3.021 ( 0.000 -0.978 0.000) 0.978 3.144 ( -0.000 -0.055 0.000) 0.055 3.144 ( 0.000 -0.055 0.000) 0.055 3.164 ( -0.000 -0.492 0.000) 0.492 3.164 ( 0.000 -0.492 0.000) 0.492 3.246 ( -0.000 2.672 0.000) 2.672 3.246 ( 0.000 2.672 0.000) 2.672 3.328 ( -0.000 -4.711 0.000) 4.711 3.328 ( 0.000 -4.711 0.000) 4.711 3.416 ( -0.000 -0.336 -0.000) 0.336 3.416 ( 0.000 -0.336 -0.000) 0.336 3.426 ( -0.000 -1.217 0.000) 1.217 3.426 ( 0.000 -1.217 0.000) 1.217 3.512 ( 0.000 4.380 0.000) 4.380 3.512 ( -0.000 4.380 0.000) 4.380 3.597 ( -0.000 -0.737 0.000) 0.737 3.597 ( 0.000 -0.737 0.000) 0.737 3.718 ( -0.000 1.540 -0.000) 1.540 3.718 ( 0.000 1.540 -0.000) 1.540 3.722 ( -0.000 -1.258 0.000) 1.258 3.722 ( 0.000 -1.258 0.000) 1.258 3.820 ( -0.000 -1.688 0.000) 1.688 3.820 ( 0.000 -1.688 0.000) 1.688 3.868 ( -0.000 -3.942 -0.000) 3.942 3.868 ( 0.000 -3.942 -0.000) 3.942 4.174 ( 0.000 -1.219 0.000) 1.219 4.174 ( -0.000 -1.219 0.000) 1.219 4.197 ( -0.000 -4.353 0.000) 4.353 4.197 ( 0.000 -4.353 0.000) 4.353 4.549 ( 0.000 4.580 0.000) 4.580 4.549 ( 0.000 4.580 0.000) 4.580 4.660 ( -0.000 -4.956 0.000) 4.956 4.660 ( 0.000 -4.956 0.000) 4.956 4.864 ( 0.000 7.209 0.000) 7.209 4.864 ( 0.000 7.209 0.000) 7.209 4.994 ( -0.000 -3.314 -0.000) 3.314 4.994 ( 0.000 -3.314 -0.000) 3.314 5.109 ( -0.000 7.883 0.000) 7.883 5.109 ( 0.000 7.883 0.000) 7.883 5.244 ( -0.000 -5.258 -0.000) 5.258 5.244 ( 0.000 -5.258 -0.000) 5.258 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/11520 10.0 37.562 62.249 47.599 0.000 0.000 0.000 3/11520 20.0 6.716 11.882 8.423 0.000 0.000 0.000 3/11520 30.0 2.766 4.995 3.494 0.000 0.000 0.000 3/11520 40.0 1.636 3.021 2.078 0.000 0.000 0.000 3/11520 50.0 1.155 2.179 1.469 0.000 0.000 0.000 3/11520 60.0 0.899 1.726 1.141 0.000 0.000 0.000 3/11520 70.0 0.741 1.442 0.937 0.000 0.000 0.000 3/11520 80.0 0.633 1.246 0.798 0.000 0.000 0.000 3/11520 90.0 0.554 1.101 0.696 0.000 0.000 0.000 3/11520 100.0 0.494 0.988 0.619 0.000 0.000 0.000 3/11520 110.0 0.446 0.897 0.557 0.000 0.000 0.000 3/11520 120.0 0.407 0.822 0.507 0.000 0.000 0.000 3/11520 130.0 0.374 0.759 0.466 0.000 0.000 0.000 3/11520 140.0 0.347 0.705 0.431 0.000 0.000 0.000 3/11520 150.0 0.323 0.659 0.401 0.000 0.000 0.000 3/11520 160.0 0.302 0.618 0.375 0.000 0.000 0.000 3/11520 170.0 0.284 0.582 0.352 0.000 0.000 0.000 3/11520 180.0 0.268 0.550 0.332 0.000 0.000 0.000 3/11520 190.0 0.254 0.521 0.314 0.000 0.000 0.000 3/11520 200.0 0.241 0.496 0.298 0.000 0.000 0.000 3/11520 210.0 0.229 0.472 0.284 0.000 0.000 0.000 3/11520 220.0 0.219 0.451 0.270 0.000 0.000 0.000 3/11520 230.0 0.209 0.432 0.258 0.000 0.000 0.000 3/11520 240.0 0.201 0.414 0.248 0.000 0.000 0.000 3/11520 250.0 0.192 0.397 0.237 0.000 0.000 0.000 3/11520 260.0 0.185 0.382 0.228 0.000 0.000 0.000 3/11520 270.0 0.178 0.368 0.220 0.000 0.000 0.000 3/11520 280.0 0.172 0.355 0.212 0.000 0.000 0.000 3/11520 290.0 0.166 0.343 0.204 0.000 0.000 0.000 3/11520 300.0 0.160 0.332 0.198 0.000 0.000 0.000 3/11520 310.0 0.155 0.321 0.191 0.000 0.000 0.000 3/11520 320.0 0.150 0.311 0.185 0.000 0.000 0.000 3/11520 330.0 0.146 0.302 0.179 0.000 0.000 0.000 3/11520 340.0 0.141 0.293 0.174 0.000 0.000 0.000 3/11520 350.0 0.137 0.285 0.169 0.000 0.000 0.000 3/11520 360.0 0.134 0.277 0.164 0.000 0.000 0.000 3/11520 370.0 0.130 0.269 0.160 0.000 0.000 0.000 3/11520 380.0 0.126 0.262 0.156 0.000 0.000 0.000 3/11520 390.0 0.123 0.256 0.152 0.000 0.000 0.000 3/11520 400.0 0.120 0.249 0.148 0.000 0.000 0.000 3/11520 410.0 0.117 0.243 0.144 0.000 0.000 0.000 3/11520 420.0 0.114 0.237 0.141 0.000 0.000 0.000 3/11520 430.0 0.112 0.232 0.137 0.000 0.000 0.000 3/11520 440.0 0.109 0.227 0.134 0.000 0.000 0.000 3/11520 450.0 0.107 0.222 0.131 0.000 0.000 0.000 3/11520 460.0 0.104 0.217 0.128 0.000 0.000 0.000 3/11520 470.0 0.102 0.212 0.126 0.000 0.000 0.000 3/11520 480.0 0.100 0.208 0.123 0.000 0.000 0.000 3/11520 490.0 0.098 0.204 0.121 0.000 0.000 0.000 3/11520 500.0 0.096 0.200 0.118 0.000 0.000 0.000 3/11520 510.0 0.094 0.196 0.116 0.000 0.000 0.000 3/11520 520.0 0.092 0.192 0.114 0.000 0.000 0.000 3/11520 530.0 0.091 0.188 0.111 0.000 0.000 0.000 3/11520 540.0 0.089 0.185 0.109 0.000 0.000 0.000 3/11520 550.0 0.087 0.182 0.107 0.000 0.000 0.000 3/11520 560.0 0.086 0.178 0.105 0.000 0.000 0.000 3/11520 570.0 0.084 0.175 0.104 0.000 0.000 0.000 3/11520 580.0 0.083 0.172 0.102 0.000 0.000 0.000 3/11520 590.0 0.081 0.169 0.100 0.000 0.000 0.000 3/11520 600.0 0.080 0.166 0.098 0.000 0.000 0.000 3/11520 610.0 0.079 0.164 0.097 0.000 0.000 0.000 3/11520 620.0 0.077 0.161 0.095 0.000 0.000 0.000 3/11520 630.0 0.076 0.159 0.094 0.000 0.000 0.000 3/11520 640.0 0.075 0.156 0.092 0.000 0.000 0.000 3/11520 650.0 0.074 0.154 0.091 0.000 0.000 0.000 3/11520 660.0 0.073 0.151 0.089 0.000 0.000 0.000 3/11520 670.0 0.072 0.149 0.088 0.000 0.000 0.000 3/11520 680.0 0.071 0.147 0.087 0.000 0.000 0.000 3/11520 690.0 0.070 0.145 0.086 0.000 0.000 0.000 3/11520 700.0 0.069 0.143 0.084 0.000 0.000 0.000 3/11520 710.0 0.068 0.141 0.083 0.000 0.000 0.000 3/11520 720.0 0.067 0.139 0.082 0.000 0.000 0.000 3/11520 730.0 0.066 0.137 0.081 0.000 0.000 0.000 3/11520 740.0 0.065 0.135 0.080 0.000 0.000 0.000 3/11520 750.0 0.064 0.133 0.079 0.000 0.000 0.000 3/11520 760.0 0.063 0.131 0.078 0.000 0.000 0.000 3/11520 770.0 0.062 0.130 0.077 0.000 0.000 0.000 3/11520 780.0 0.062 0.128 0.076 0.000 0.000 0.000 3/11520 790.0 0.061 0.127 0.075 0.000 0.000 0.000 3/11520 800.0 0.060 0.125 0.074 0.000 0.000 0.000 3/11520 810.0 0.059 0.123 0.073 0.000 0.000 0.000 3/11520 820.0 0.059 0.122 0.072 0.000 0.000 0.000 3/11520 830.0 0.058 0.120 0.071 0.000 0.000 0.000 3/11520 840.0 0.057 0.119 0.070 0.000 0.000 0.000 3/11520 850.0 0.057 0.118 0.069 0.000 0.000 0.000 3/11520 860.0 0.056 0.116 0.069 0.000 0.000 0.000 3/11520 870.0 0.055 0.115 0.068 0.000 0.000 0.000 3/11520 880.0 0.055 0.114 0.067 0.000 0.000 0.000 3/11520 890.0 0.054 0.112 0.066 0.000 0.000 0.000 3/11520 900.0 0.053 0.111 0.066 0.000 0.000 0.000 3/11520 910.0 0.053 0.110 0.065 0.000 0.000 0.000 3/11520 920.0 0.052 0.109 0.064 0.000 0.000 0.000 3/11520 930.0 0.052 0.108 0.063 0.000 0.000 0.000 3/11520 940.0 0.051 0.106 0.063 0.000 0.000 0.000 3/11520 950.0 0.051 0.105 0.062 0.000 0.000 0.000 3/11520 960.0 0.050 0.104 0.061 0.000 0.000 0.000 3/11520 970.0 0.050 0.103 0.061 0.000 0.000 0.000 3/11520 980.0 0.049 0.102 0.060 0.000 0.000 0.000 3/11520 990.0 0.049 0.101 0.060 0.000 0.000 0.000 3/11520 1000.0 0.048 0.100 0.059 0.000 0.000 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m456.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:03:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|