----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:33:34]------------------------- 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: [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.995970449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.481856729999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.817435859999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.06742084703164 0.75000000000000 87.620 2 Sr 0.00000000000000 0.93257915296836 0.25000000000000 87.620 3 Sr 0.50000000000000 0.43257915296836 0.25000000000000 87.620 4 Sr 0.50000000000000 0.56742084703164 0.75000000000000 87.620 *5 Ca 0.00000000000000 0.31450531987457 0.75000000000000 40.078 6 Ca 0.00000000000000 0.68549468012543 0.25000000000000 40.078 7 Ca 0.50000000000000 0.81450531987457 0.75000000000000 40.078 8 Ca 0.50000000000000 0.18549468012542 0.25000000000000 40.078 *9 I 0.73751319975428 0.06095011487096 0.41096801792629 126.904 10 I 0.73751319975428 0.93904988512904 0.91096801792629 126.904 *11 I 0.74440152351660 0.19560790822892 0.91325084272448 126.904 12 I 0.74440152351660 0.80439209177108 0.41325084272448 126.904 13 I 0.75559847648340 0.30439209177108 0.41325084272448 126.904 14 I 0.75559847648340 0.69560790822892 0.91325084272448 126.904 15 I 0.76248680024572 0.43904988512904 0.91096801792629 126.904 16 I 0.76248680024572 0.56095011487096 0.41096801792629 126.904 17 I 0.23751319975428 0.43904988512904 0.58903198207371 126.904 18 I 0.23751319975428 0.56095011487096 0.08903198207371 126.904 19 I 0.24440152351660 0.69560790822892 0.58674915727552 126.904 20 I 0.24440152351660 0.30439209177108 0.08674915727552 126.904 21 I 0.25559847648340 0.19560790822892 0.58674915727552 126.904 22 I 0.25559847648340 0.80439209177108 0.08674915727552 126.904 23 I 0.26248680024572 0.06095011487096 0.08903198207371 126.904 24 I 0.26248680024572 0.93904988512904 0.58903198207371 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.995970449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.481856729999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.817435859999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.06742084703164 0.75000000000000 87.620 > 1 2 Sr 0.00000000000000 0.93257915296836 0.25000000000000 87.620 > 2 3 Sr 0.50000000000000 0.43257915296836 0.25000000000000 87.620 > 3 4 Sr 0.50000000000000 0.56742084703164 0.75000000000000 87.620 > 4 *5 Ca 0.00000000000000 0.31450531987457 0.75000000000000 40.078 > 5 6 Ca 0.00000000000000 0.68549468012543 0.25000000000000 40.078 > 6 7 Ca 0.50000000000000 0.81450531987457 0.75000000000000 40.078 > 7 8 Ca 0.50000000000000 0.18549468012542 0.25000000000000 40.078 > 8 *9 I 0.73751319975428 0.06095011487096 0.41096801792629 126.904 > 9 10 I 0.73751319975428 0.93904988512904 0.91096801792629 126.904 > 10 *11 I 0.74440152351660 0.19560790822892 0.91325084272448 126.904 > 11 12 I 0.74440152351660 0.80439209177108 0.41325084272448 126.904 > 12 13 I 0.75559847648340 0.30439209177108 0.41325084272448 126.904 > 13 14 I 0.75559847648340 0.69560790822892 0.91325084272448 126.904 > 14 15 I 0.76248680024572 0.43904988512904 0.91096801792629 126.904 > 15 16 I 0.76248680024572 0.56095011487096 0.41096801792629 126.904 > 16 17 I 0.23751319975428 0.43904988512904 0.58903198207371 126.904 > 17 18 I 0.23751319975428 0.56095011487096 0.08903198207371 126.904 > 18 19 I 0.24440152351660 0.69560790822892 0.58674915727552 126.904 > 19 20 I 0.24440152351660 0.30439209177108 0.08674915727552 126.904 > 20 21 I 0.25559847648340 0.19560790822892 0.58674915727552 126.904 > 21 22 I 0.25559847648340 0.80439209177108 0.08674915727552 126.904 > 22 23 I 0.26248680024572 0.06095011487096 0.08903198207371 126.904 > 23 24 I 0.26248680024572 0.93904988512904 0.58903198207371 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.987911349999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.481856729999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.634871719999998 Atomic positions (fractional): *1 Sr 0.00000000000000 0.06742084703164 0.37500000000000 87.620 > 1 2 Sr 0.33333333333333 0.06742084703164 0.37500000000000 87.620 > 1 3 Sr 0.66666666666667 0.06742084703164 0.37500000000000 87.620 > 1 4 Sr 0.00000000000000 0.06742084703164 0.87500000000000 87.620 > 1 5 Sr 0.33333333333333 0.06742084703164 0.87500000000000 87.620 > 1 6 Sr 0.66666666666667 0.06742084703164 0.87500000000000 87.620 > 1 7 Sr 0.00000000000000 0.93257915296836 0.12500000000000 87.620 > 2 8 Sr 0.33333333333333 0.93257915296836 0.12500000000000 87.620 > 2 9 Sr 0.66666666666667 0.93257915296836 0.12500000000000 87.620 > 2 10 Sr 0.00000000000000 0.93257915296836 0.62500000000000 87.620 > 2 11 Sr 0.33333333333333 0.93257915296836 0.62500000000000 87.620 > 2 12 Sr 0.66666666666667 0.93257915296836 0.62500000000000 87.620 > 2 13 Sr 0.16666666666667 0.43257915296836 0.12500000000000 87.620 > 3 14 Sr 0.50000000000000 0.43257915296836 0.12500000000000 87.620 > 3 15 Sr 0.83333333333333 0.43257915296836 0.12500000000000 87.620 > 3 16 Sr 0.16666666666667 0.43257915296836 0.62500000000000 87.620 > 3 17 Sr 0.50000000000000 0.43257915296836 0.62500000000000 87.620 > 3 18 Sr 0.83333333333333 0.43257915296836 0.62500000000000 87.620 > 3 19 Sr 0.16666666666667 0.56742084703164 0.37500000000000 87.620 > 4 20 Sr 0.50000000000000 0.56742084703164 0.37500000000000 87.620 > 4 21 Sr 0.83333333333333 0.56742084703164 0.37500000000000 87.620 > 4 22 Sr 0.16666666666667 0.56742084703164 0.87500000000000 87.620 > 4 23 Sr 0.50000000000000 0.56742084703164 0.87500000000000 87.620 > 4 24 Sr 0.83333333333333 0.56742084703164 0.87500000000000 87.620 > 4 *25 Ca 0.00000000000000 0.31450531987457 0.37500000000000 40.078 > 5 26 Ca 0.33333333333333 0.31450531987457 0.37500000000000 40.078 > 5 27 Ca 0.66666666666667 0.31450531987457 0.37500000000000 40.078 > 5 28 Ca 0.00000000000000 0.31450531987457 0.87500000000000 40.078 > 5 29 Ca 0.33333333333333 0.31450531987457 0.87500000000000 40.078 > 5 30 Ca 0.66666666666667 0.31450531987457 0.87500000000000 40.078 > 5 31 Ca 0.00000000000000 0.68549468012543 0.12500000000000 40.078 > 6 32 Ca 0.33333333333333 0.68549468012543 0.12500000000000 40.078 > 6 33 Ca 0.66666666666667 0.68549468012543 0.12500000000000 40.078 > 6 34 Ca 0.00000000000000 0.68549468012543 0.62500000000000 40.078 > 6 35 Ca 0.33333333333333 0.68549468012543 0.62500000000000 40.078 > 6 36 Ca 0.66666666666667 0.68549468012543 0.62500000000000 40.078 > 6 37 Ca 0.16666666666667 0.81450531987457 0.37500000000000 40.078 > 7 38 Ca 0.50000000000000 0.81450531987457 0.37500000000000 40.078 > 7 39 Ca 0.83333333333333 0.81450531987457 0.37500000000000 40.078 > 7 40 Ca 0.16666666666667 0.81450531987457 0.87500000000000 40.078 > 7 41 Ca 0.50000000000000 0.81450531987457 0.87500000000000 40.078 > 7 42 Ca 0.83333333333333 0.81450531987457 0.87500000000000 40.078 > 7 43 Ca 0.16666666666667 0.18549468012542 0.12500000000000 40.078 > 8 44 Ca 0.50000000000000 0.18549468012542 0.12500000000000 40.078 > 8 45 Ca 0.83333333333333 0.18549468012542 0.12500000000000 40.078 > 8 46 Ca 0.16666666666667 0.18549468012542 0.62500000000000 40.078 > 8 47 Ca 0.50000000000000 0.18549468012542 0.62500000000000 40.078 > 8 48 Ca 0.83333333333333 0.18549468012542 0.62500000000000 40.078 > 8 *49 I 0.24583773325143 0.06095011487096 0.20548400896314 126.904 > 9 50 I 0.57917106658476 0.06095011487096 0.20548400896314 126.904 > 9 51 I 0.91250439991809 0.06095011487096 0.20548400896314 126.904 > 9 52 I 0.24583773325143 0.06095011487096 0.70548400896314 126.904 > 9 53 I 0.57917106658476 0.06095011487096 0.70548400896314 126.904 > 9 54 I 0.91250439991809 0.06095011487096 0.70548400896314 126.904 > 9 55 I 0.24583773325143 0.93904988512904 0.45548400896314 126.904 > 10 56 I 0.57917106658476 0.93904988512904 0.45548400896314 126.904 > 10 57 I 0.91250439991809 0.93904988512904 0.45548400896314 126.904 > 10 58 I 0.24583773325143 0.93904988512904 0.95548400896314 126.904 > 10 59 I 0.57917106658476 0.93904988512904 0.95548400896314 126.904 > 10 60 I 0.91250439991809 0.93904988512904 0.95548400896314 126.904 > 10 *61 I 0.24813384117220 0.19560790822892 0.45662542136224 126.904 > 11 62 I 0.58146717450553 0.19560790822892 0.45662542136224 126.904 > 11 63 I 0.91480050783887 0.19560790822892 0.45662542136224 126.904 > 11 64 I 0.24813384117220 0.19560790822892 0.95662542136224 126.904 > 11 65 I 0.58146717450553 0.19560790822892 0.95662542136224 126.904 > 11 66 I 0.91480050783887 0.19560790822892 0.95662542136224 126.904 > 11 67 I 0.24813384117220 0.80439209177108 0.20662542136224 126.904 > 12 68 I 0.58146717450553 0.80439209177108 0.20662542136224 126.904 > 12 69 I 0.91480050783887 0.80439209177108 0.20662542136224 126.904 > 12 70 I 0.24813384117220 0.80439209177108 0.70662542136224 126.904 > 12 71 I 0.58146717450553 0.80439209177108 0.70662542136224 126.904 > 12 72 I 0.91480050783887 0.80439209177108 0.70662542136224 126.904 > 12 73 I 0.25186615882780 0.30439209177108 0.20662542136224 126.904 > 13 74 I 0.58519949216113 0.30439209177108 0.20662542136224 126.904 > 13 75 I 0.91853282549447 0.30439209177108 0.20662542136224 126.904 > 13 76 I 0.25186615882780 0.30439209177108 0.70662542136224 126.904 > 13 77 I 0.58519949216113 0.30439209177108 0.70662542136224 126.904 > 13 78 I 0.91853282549447 0.30439209177108 0.70662542136224 126.904 > 13 79 I 0.25186615882780 0.69560790822892 0.45662542136224 126.904 > 14 80 I 0.58519949216113 0.69560790822892 0.45662542136224 126.904 > 14 81 I 0.91853282549447 0.69560790822892 0.45662542136224 126.904 > 14 82 I 0.25186615882780 0.69560790822892 0.95662542136224 126.904 > 14 83 I 0.58519949216113 0.69560790822892 0.95662542136224 126.904 > 14 84 I 0.91853282549447 0.69560790822892 0.95662542136224 126.904 > 14 85 I 0.25416226674857 0.43904988512904 0.45548400896314 126.904 > 15 86 I 0.58749560008191 0.43904988512904 0.45548400896314 126.904 > 15 87 I 0.92082893341524 0.43904988512904 0.45548400896314 126.904 > 15 88 I 0.25416226674857 0.43904988512904 0.95548400896314 126.904 > 15 89 I 0.58749560008191 0.43904988512904 0.95548400896314 126.904 > 15 90 I 0.92082893341524 0.43904988512904 0.95548400896314 126.904 > 15 91 I 0.25416226674857 0.56095011487096 0.20548400896314 126.904 > 16 92 I 0.58749560008191 0.56095011487096 0.20548400896314 126.904 > 16 93 I 0.92082893341524 0.56095011487096 0.20548400896314 126.904 > 16 94 I 0.25416226674857 0.56095011487096 0.70548400896314 126.904 > 16 95 I 0.58749560008191 0.56095011487096 0.70548400896314 126.904 > 16 96 I 0.92082893341524 0.56095011487096 0.70548400896314 126.904 > 16 97 I 0.07917106658476 0.43904988512904 0.29451599103686 126.904 > 17 98 I 0.41250439991809 0.43904988512904 0.29451599103686 126.904 > 17 99 I 0.74583773325143 0.43904988512904 0.29451599103686 126.904 > 17 100 I 0.07917106658476 0.43904988512904 0.79451599103686 126.904 > 17 101 I 0.41250439991809 0.43904988512904 0.79451599103686 126.904 > 17 102 I 0.74583773325143 0.43904988512904 0.79451599103686 126.904 > 17 103 I 0.07917106658476 0.56095011487096 0.04451599103686 126.904 > 18 104 I 0.41250439991809 0.56095011487096 0.04451599103686 126.904 > 18 105 I 0.74583773325143 0.56095011487096 0.04451599103686 126.904 > 18 106 I 0.07917106658476 0.56095011487096 0.54451599103686 126.904 > 18 107 I 0.41250439991809 0.56095011487096 0.54451599103686 126.904 > 18 108 I 0.74583773325143 0.56095011487096 0.54451599103686 126.904 > 18 109 I 0.08146717450553 0.69560790822892 0.29337457863776 126.904 > 19 110 I 0.41480050783887 0.69560790822892 0.29337457863776 126.904 > 19 111 I 0.74813384117220 0.69560790822892 0.29337457863776 126.904 > 19 112 I 0.08146717450553 0.69560790822892 0.79337457863776 126.904 > 19 113 I 0.41480050783887 0.69560790822892 0.79337457863776 126.904 > 19 114 I 0.74813384117220 0.69560790822892 0.79337457863776 126.904 > 19 115 I 0.08146717450553 0.30439209177108 0.04337457863776 126.904 > 20 116 I 0.41480050783887 0.30439209177108 0.04337457863776 126.904 > 20 117 I 0.74813384117220 0.30439209177108 0.04337457863776 126.904 > 20 118 I 0.08146717450553 0.30439209177108 0.54337457863776 126.904 > 20 119 I 0.41480050783887 0.30439209177108 0.54337457863776 126.904 > 20 120 I 0.74813384117220 0.30439209177108 0.54337457863776 126.904 > 20 121 I 0.08519949216113 0.19560790822892 0.29337457863776 126.904 > 21 122 I 0.41853282549447 0.19560790822892 0.29337457863776 126.904 > 21 123 I 0.75186615882780 0.19560790822892 0.29337457863776 126.904 > 21 124 I 0.08519949216113 0.19560790822892 0.79337457863776 126.904 > 21 125 I 0.41853282549447 0.19560790822892 0.79337457863776 126.904 > 21 126 I 0.75186615882780 0.19560790822892 0.79337457863776 126.904 > 21 127 I 0.08519949216113 0.80439209177108 0.04337457863776 126.904 > 22 128 I 0.41853282549447 0.80439209177108 0.04337457863776 126.904 > 22 129 I 0.75186615882780 0.80439209177108 0.04337457863776 126.904 > 22 130 I 0.08519949216113 0.80439209177108 0.54337457863776 126.904 > 22 131 I 0.41853282549447 0.80439209177108 0.54337457863776 126.904 > 22 132 I 0.75186615882780 0.80439209177108 0.54337457863776 126.904 > 22 133 I 0.08749560008191 0.06095011487096 0.04451599103686 126.904 > 23 134 I 0.42082893341524 0.06095011487096 0.04451599103686 126.904 > 23 135 I 0.75416226674857 0.06095011487096 0.04451599103686 126.904 > 23 136 I 0.08749560008191 0.06095011487096 0.54451599103686 126.904 > 23 137 I 0.42082893341524 0.06095011487096 0.54451599103686 126.904 > 23 138 I 0.75416226674857 0.06095011487096 0.54451599103686 126.904 > 23 139 I 0.08749560008191 0.93904988512904 0.29451599103686 126.904 > 24 140 I 0.42082893341524 0.93904988512904 0.29451599103686 126.904 > 24 141 I 0.75416226674857 0.93904988512904 0.29451599103686 126.904 > 24 142 I 0.08749560008191 0.93904988512904 0.79451599103686 126.904 > 24 143 I 0.42082893341524 0.93904988512904 0.79451599103686 126.904 > 24 144 I 0.75416226674857 0.93904988512904 0.79451599103686 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8570861 0.0000000 0.0000000 0.0000000 3.8821248 0.0000000 0.0000000 0.0000000 3.8531002 -------------------------- Born effective charges -------------------------- 1 Sr 2.1838430 0.0000000 0.0611338 0.0000000 2.6085730 0.0000000 0.0495936 0.0000000 2.4356641 2 Sr 2.1838430 0.0000000 0.0611338 0.0000000 2.6085730 0.0000000 0.0495936 0.0000000 2.4356641 3 Sr 2.1838430 0.0000000 -0.0611338 0.0000000 2.6085730 0.0000000 -0.0495936 0.0000000 2.4356641 4 Sr 2.1838430 0.0000000 -0.0611338 0.0000000 2.6085730 0.0000000 -0.0495936 0.0000000 2.4356641 5 Ca 2.4574240 0.0000000 0.1327987 0.0000000 2.5613171 0.0000000 -0.0210969 0.0000000 2.5518203 6 Ca 2.4574240 0.0000000 0.1327987 0.0000000 2.5613171 0.0000000 -0.0210969 0.0000000 2.5518203 7 Ca 2.4574240 0.0000000 -0.1327987 0.0000000 2.5613171 0.0000000 0.0210969 0.0000000 2.5518203 8 Ca 2.4574240 0.0000000 -0.1327987 0.0000000 2.5613171 0.0000000 0.0210969 0.0000000 2.5518203 9 I -1.1684196 0.6360286 -0.3581549 0.5833169 -1.3336667 0.0324904 -0.3492391 0.0302001 -1.2173543 10 I -1.1684196 -0.6360286 -0.3581549 -0.5833169 -1.3336667 -0.0324904 -0.3492391 -0.0302001 -1.2173543 11 I -1.1522139 -0.0829126 0.6966398 -0.0647466 -1.2512784 0.0492274 0.6689018 0.0580544 -1.2763879 12 I -1.1522139 0.0829126 0.6966398 0.0647466 -1.2512784 -0.0492274 0.6689018 -0.0580544 -1.2763879 13 I -1.1522139 -0.0829126 -0.6966398 -0.0647466 -1.2512784 -0.0492274 -0.6689018 -0.0580544 -1.2763879 14 I -1.1522139 0.0829126 -0.6966398 0.0647466 -1.2512784 0.0492274 -0.6689018 0.0580544 -1.2763879 15 I -1.1684196 0.6360286 0.3581549 0.5833169 -1.3336667 -0.0324904 0.3492391 -0.0302001 -1.2173543 16 I -1.1684196 -0.6360286 0.3581549 -0.5833169 -1.3336667 0.0324904 0.3492391 0.0302001 -1.2173543 17 I -1.1684196 -0.6360286 0.3581549 -0.5833169 -1.3336667 0.0324904 0.3492391 0.0302001 -1.2173543 18 I -1.1684196 0.6360286 0.3581549 0.5833169 -1.3336667 -0.0324904 0.3492391 -0.0302001 -1.2173543 19 I -1.1522139 -0.0829126 -0.6966398 -0.0647466 -1.2512784 -0.0492274 -0.6689018 -0.0580544 -1.2763879 20 I -1.1522139 0.0829126 -0.6966398 0.0647466 -1.2512784 0.0492274 -0.6689018 0.0580544 -1.2763879 21 I -1.1522139 0.0829126 0.6966398 0.0647466 -1.2512784 -0.0492274 0.6689018 -0.0580544 -1.2763879 22 I -1.1522139 -0.0829126 0.6966398 -0.0647466 -1.2512784 0.0492274 0.6689018 0.0580544 -1.2763879 23 I -1.1684196 -0.6360286 -0.3581549 -0.5833169 -1.3336667 -0.0324904 -0.3492391 -0.0302001 -1.2173543 24 I -1.1684196 0.6360286 -0.3581549 0.5833169 -1.3336667 0.0324904 -0.3492391 0.0302001 -1.2173543 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2056 Number of blocks in projector: 2056 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (2056, 2028), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 432), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.823 Solver_block: 200 / 400 - Time: 0.844 Solver_block: 300 / 400 - Time: 0.836 Solver_block: 400 / 400 - Time: 0.846 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.431 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2056 Number of blocks in projector: 2056 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: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (2056, 2028), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (256, 252), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 432), 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 23:33:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:33:59]------------------------- 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): [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.995970449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.481856729999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.817435859999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.06742084703164 0.75000000000000 87.620 2 Sr 0.00000000000000 0.93257915296836 0.25000000000000 87.620 3 Sr 0.50000000000000 0.43257915296836 0.25000000000000 87.620 4 Sr 0.50000000000000 0.56742084703164 0.75000000000000 87.620 5 Ca 0.00000000000000 0.31450531987457 0.75000000000000 40.078 6 Ca 0.00000000000000 0.68549468012543 0.25000000000000 40.078 7 Ca 0.50000000000000 0.81450531987457 0.75000000000000 40.078 8 Ca 0.50000000000000 0.18549468012542 0.25000000000000 40.078 9 I 0.73751319975428 0.06095011487096 0.41096801792629 126.904 10 I 0.73751319975428 0.93904988512904 0.91096801792629 126.904 11 I 0.74440152351660 0.19560790822892 0.91325084272448 126.904 12 I 0.74440152351660 0.80439209177108 0.41325084272448 126.904 13 I 0.75559847648340 0.30439209177108 0.41325084272448 126.904 14 I 0.75559847648340 0.69560790822892 0.91325084272448 126.904 15 I 0.76248680024572 0.43904988512904 0.91096801792629 126.904 16 I 0.76248680024572 0.56095011487096 0.41096801792629 126.904 17 I 0.23751319975428 0.43904988512904 0.58903198207371 126.904 18 I 0.23751319975428 0.56095011487096 0.08903198207371 126.904 19 I 0.24440152351660 0.69560790822892 0.58674915727552 126.904 20 I 0.24440152351660 0.30439209177108 0.08674915727552 126.904 21 I 0.25559847648340 0.19560790822892 0.58674915727552 126.904 22 I 0.25559847648340 0.80439209177108 0.08674915727552 126.904 23 I 0.26248680024572 0.06095011487096 0.08903198207371 126.904 24 I 0.26248680024572 0.93904988512904 0.58903198207371 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.987911349999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.481856729999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.634871719999998 Atomic positions (fractional): 1 Sr 0.00000000000000 0.06742084703164 0.37500000000000 87.620 > 1 2 Sr 0.33333333333333 0.06742084703164 0.37500000000000 87.620 > 1 3 Sr 0.66666666666667 0.06742084703164 0.37500000000000 87.620 > 1 4 Sr 0.00000000000000 0.06742084703164 0.87500000000000 87.620 > 1 5 Sr 0.33333333333333 0.06742084703164 0.87500000000000 87.620 > 1 6 Sr 0.66666666666667 0.06742084703164 0.87500000000000 87.620 > 1 7 Sr 0.00000000000000 0.93257915296836 0.12500000000000 87.620 > 7 8 Sr 0.33333333333333 0.93257915296836 0.12500000000000 87.620 > 7 9 Sr 0.66666666666667 0.93257915296836 0.12500000000000 87.620 > 7 10 Sr 0.00000000000000 0.93257915296836 0.62500000000000 87.620 > 7 11 Sr 0.33333333333333 0.93257915296836 0.62500000000000 87.620 > 7 12 Sr 0.66666666666667 0.93257915296836 0.62500000000000 87.620 > 7 13 Sr 0.16666666666667 0.43257915296836 0.12500000000000 87.620 > 13 14 Sr 0.50000000000000 0.43257915296836 0.12500000000000 87.620 > 13 15 Sr 0.83333333333333 0.43257915296836 0.12500000000000 87.620 > 13 16 Sr 0.16666666666667 0.43257915296836 0.62500000000000 87.620 > 13 17 Sr 0.50000000000000 0.43257915296836 0.62500000000000 87.620 > 13 18 Sr 0.83333333333333 0.43257915296836 0.62500000000000 87.620 > 13 19 Sr 0.16666666666667 0.56742084703164 0.37500000000000 87.620 > 19 20 Sr 0.50000000000000 0.56742084703164 0.37500000000000 87.620 > 19 21 Sr 0.83333333333333 0.56742084703164 0.37500000000000 87.620 > 19 22 Sr 0.16666666666667 0.56742084703164 0.87500000000000 87.620 > 19 23 Sr 0.50000000000000 0.56742084703164 0.87500000000000 87.620 > 19 24 Sr 0.83333333333333 0.56742084703164 0.87500000000000 87.620 > 19 25 Ca 0.00000000000000 0.31450531987457 0.37500000000000 40.078 > 25 26 Ca 0.33333333333333 0.31450531987457 0.37500000000000 40.078 > 25 27 Ca 0.66666666666667 0.31450531987457 0.37500000000000 40.078 > 25 28 Ca 0.00000000000000 0.31450531987457 0.87500000000000 40.078 > 25 29 Ca 0.33333333333333 0.31450531987457 0.87500000000000 40.078 > 25 30 Ca 0.66666666666667 0.31450531987457 0.87500000000000 40.078 > 25 31 Ca 0.00000000000000 0.68549468012543 0.12500000000000 40.078 > 31 32 Ca 0.33333333333333 0.68549468012543 0.12500000000000 40.078 > 31 33 Ca 0.66666666666667 0.68549468012543 0.12500000000000 40.078 > 31 34 Ca 0.00000000000000 0.68549468012543 0.62500000000000 40.078 > 31 35 Ca 0.33333333333333 0.68549468012543 0.62500000000000 40.078 > 31 36 Ca 0.66666666666667 0.68549468012543 0.62500000000000 40.078 > 31 37 Ca 0.16666666666667 0.81450531987457 0.37500000000000 40.078 > 37 38 Ca 0.50000000000000 0.81450531987457 0.37500000000000 40.078 > 37 39 Ca 0.83333333333333 0.81450531987457 0.37500000000000 40.078 > 37 40 Ca 0.16666666666667 0.81450531987457 0.87500000000000 40.078 > 37 41 Ca 0.50000000000000 0.81450531987457 0.87500000000000 40.078 > 37 42 Ca 0.83333333333333 0.81450531987457 0.87500000000000 40.078 > 37 43 Ca 0.16666666666667 0.18549468012542 0.12500000000000 40.078 > 43 44 Ca 0.50000000000000 0.18549468012542 0.12500000000000 40.078 > 43 45 Ca 0.83333333333333 0.18549468012542 0.12500000000000 40.078 > 43 46 Ca 0.16666666666667 0.18549468012542 0.62500000000000 40.078 > 43 47 Ca 0.50000000000000 0.18549468012542 0.62500000000000 40.078 > 43 48 Ca 0.83333333333333 0.18549468012542 0.62500000000000 40.078 > 43 49 I 0.24583773325143 0.06095011487096 0.20548400896314 126.904 > 49 50 I 0.57917106658476 0.06095011487096 0.20548400896314 126.904 > 49 51 I 0.91250439991809 0.06095011487096 0.20548400896314 126.904 > 49 52 I 0.24583773325143 0.06095011487096 0.70548400896314 126.904 > 49 53 I 0.57917106658476 0.06095011487096 0.70548400896314 126.904 > 49 54 I 0.91250439991809 0.06095011487096 0.70548400896314 126.904 > 49 55 I 0.24583773325143 0.93904988512904 0.45548400896314 126.904 > 55 56 I 0.57917106658476 0.93904988512904 0.45548400896314 126.904 > 55 57 I 0.91250439991809 0.93904988512904 0.45548400896314 126.904 > 55 58 I 0.24583773325143 0.93904988512904 0.95548400896314 126.904 > 55 59 I 0.57917106658476 0.93904988512904 0.95548400896314 126.904 > 55 60 I 0.91250439991809 0.93904988512904 0.95548400896314 126.904 > 55 61 I 0.24813384117220 0.19560790822892 0.45662542136224 126.904 > 61 62 I 0.58146717450553 0.19560790822892 0.45662542136224 126.904 > 61 63 I 0.91480050783887 0.19560790822892 0.45662542136224 126.904 > 61 64 I 0.24813384117220 0.19560790822892 0.95662542136224 126.904 > 61 65 I 0.58146717450553 0.19560790822892 0.95662542136224 126.904 > 61 66 I 0.91480050783887 0.19560790822892 0.95662542136224 126.904 > 61 67 I 0.24813384117220 0.80439209177108 0.20662542136224 126.904 > 67 68 I 0.58146717450553 0.80439209177108 0.20662542136224 126.904 > 67 69 I 0.91480050783887 0.80439209177108 0.20662542136224 126.904 > 67 70 I 0.24813384117220 0.80439209177108 0.70662542136224 126.904 > 67 71 I 0.58146717450553 0.80439209177108 0.70662542136224 126.904 > 67 72 I 0.91480050783887 0.80439209177108 0.70662542136224 126.904 > 67 73 I 0.25186615882780 0.30439209177108 0.20662542136224 126.904 > 73 74 I 0.58519949216113 0.30439209177108 0.20662542136224 126.904 > 73 75 I 0.91853282549447 0.30439209177108 0.20662542136224 126.904 > 73 76 I 0.25186615882780 0.30439209177108 0.70662542136224 126.904 > 73 77 I 0.58519949216113 0.30439209177108 0.70662542136224 126.904 > 73 78 I 0.91853282549447 0.30439209177108 0.70662542136224 126.904 > 73 79 I 0.25186615882780 0.69560790822892 0.45662542136224 126.904 > 79 80 I 0.58519949216113 0.69560790822892 0.45662542136224 126.904 > 79 81 I 0.91853282549447 0.69560790822892 0.45662542136224 126.904 > 79 82 I 0.25186615882780 0.69560790822892 0.95662542136224 126.904 > 79 83 I 0.58519949216113 0.69560790822892 0.95662542136224 126.904 > 79 84 I 0.91853282549447 0.69560790822892 0.95662542136224 126.904 > 79 85 I 0.25416226674857 0.43904988512904 0.45548400896314 126.904 > 85 86 I 0.58749560008191 0.43904988512904 0.45548400896314 126.904 > 85 87 I 0.92082893341524 0.43904988512904 0.45548400896314 126.904 > 85 88 I 0.25416226674857 0.43904988512904 0.95548400896314 126.904 > 85 89 I 0.58749560008191 0.43904988512904 0.95548400896314 126.904 > 85 90 I 0.92082893341524 0.43904988512904 0.95548400896314 126.904 > 85 91 I 0.25416226674857 0.56095011487096 0.20548400896314 126.904 > 91 92 I 0.58749560008191 0.56095011487096 0.20548400896314 126.904 > 91 93 I 0.92082893341524 0.56095011487096 0.20548400896314 126.904 > 91 94 I 0.25416226674857 0.56095011487096 0.70548400896314 126.904 > 91 95 I 0.58749560008191 0.56095011487096 0.70548400896314 126.904 > 91 96 I 0.92082893341524 0.56095011487096 0.70548400896314 126.904 > 91 97 I 0.07917106658476 0.43904988512904 0.29451599103686 126.904 > 97 98 I 0.41250439991809 0.43904988512904 0.29451599103686 126.904 > 97 99 I 0.74583773325143 0.43904988512904 0.29451599103686 126.904 > 97 100 I 0.07917106658476 0.43904988512904 0.79451599103686 126.904 > 97 101 I 0.41250439991809 0.43904988512904 0.79451599103686 126.904 > 97 102 I 0.74583773325143 0.43904988512904 0.79451599103686 126.904 > 97 103 I 0.07917106658476 0.56095011487096 0.04451599103686 126.904 > 103 104 I 0.41250439991809 0.56095011487096 0.04451599103686 126.904 > 103 105 I 0.74583773325143 0.56095011487096 0.04451599103686 126.904 > 103 106 I 0.07917106658476 0.56095011487096 0.54451599103686 126.904 > 103 107 I 0.41250439991809 0.56095011487096 0.54451599103686 126.904 > 103 108 I 0.74583773325143 0.56095011487096 0.54451599103686 126.904 > 103 109 I 0.08146717450553 0.69560790822892 0.29337457863776 126.904 > 109 110 I 0.41480050783887 0.69560790822892 0.29337457863776 126.904 > 109 111 I 0.74813384117220 0.69560790822892 0.29337457863776 126.904 > 109 112 I 0.08146717450553 0.69560790822892 0.79337457863776 126.904 > 109 113 I 0.41480050783887 0.69560790822892 0.79337457863776 126.904 > 109 114 I 0.74813384117220 0.69560790822892 0.79337457863776 126.904 > 109 115 I 0.08146717450553 0.30439209177108 0.04337457863776 126.904 > 115 116 I 0.41480050783887 0.30439209177108 0.04337457863776 126.904 > 115 117 I 0.74813384117220 0.30439209177108 0.04337457863776 126.904 > 115 118 I 0.08146717450553 0.30439209177108 0.54337457863776 126.904 > 115 119 I 0.41480050783887 0.30439209177108 0.54337457863776 126.904 > 115 120 I 0.74813384117220 0.30439209177108 0.54337457863776 126.904 > 115 121 I 0.08519949216113 0.19560790822892 0.29337457863776 126.904 > 121 122 I 0.41853282549447 0.19560790822892 0.29337457863776 126.904 > 121 123 I 0.75186615882780 0.19560790822892 0.29337457863776 126.904 > 121 124 I 0.08519949216113 0.19560790822892 0.79337457863776 126.904 > 121 125 I 0.41853282549447 0.19560790822892 0.79337457863776 126.904 > 121 126 I 0.75186615882780 0.19560790822892 0.79337457863776 126.904 > 121 127 I 0.08519949216113 0.80439209177108 0.04337457863776 126.904 > 127 128 I 0.41853282549447 0.80439209177108 0.04337457863776 126.904 > 127 129 I 0.75186615882780 0.80439209177108 0.04337457863776 126.904 > 127 130 I 0.08519949216113 0.80439209177108 0.54337457863776 126.904 > 127 131 I 0.41853282549447 0.80439209177108 0.54337457863776 126.904 > 127 132 I 0.75186615882780 0.80439209177108 0.54337457863776 126.904 > 127 133 I 0.08749560008191 0.06095011487096 0.04451599103686 126.904 > 133 134 I 0.42082893341524 0.06095011487096 0.04451599103686 126.904 > 133 135 I 0.75416226674857 0.06095011487096 0.04451599103686 126.904 > 133 136 I 0.08749560008191 0.06095011487096 0.54451599103686 126.904 > 133 137 I 0.42082893341524 0.06095011487096 0.54451599103686 126.904 > 133 138 I 0.75416226674857 0.06095011487096 0.54451599103686 126.904 > 133 139 I 0.08749560008191 0.93904988512904 0.29451599103686 126.904 > 139 140 I 0.42082893341524 0.93904988512904 0.29451599103686 126.904 > 139 141 I 0.75416226674857 0.93904988512904 0.29451599103686 126.904 > 139 142 I 0.08749560008191 0.93904988512904 0.79451599103686 126.904 > 139 143 I 0.42082893341524 0.93904988512904 0.79451599103686 126.904 > 139 144 I 0.75416226674857 0.93904988512904 0.79451599103686 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8570861 0.0000000 0.0000000 0.0000000 3.8821248 0.0000000 0.0000000 0.0000000 3.8531002 -------------------------- Born effective charges -------------------------- 1 Sr 2.1838430 0.0000000 0.0611338 0.0000000 2.6085730 0.0000000 0.0495936 0.0000000 2.4356641 2 Sr 2.1838430 0.0000000 0.0611338 0.0000000 2.6085730 0.0000000 0.0495936 0.0000000 2.4356641 3 Sr 2.1838430 0.0000000 -0.0611338 0.0000000 2.6085730 0.0000000 -0.0495936 0.0000000 2.4356641 4 Sr 2.1838430 0.0000000 -0.0611338 0.0000000 2.6085730 0.0000000 -0.0495936 0.0000000 2.4356641 5 Ca 2.4574240 0.0000000 0.1327987 0.0000000 2.5613171 0.0000000 -0.0210969 0.0000000 2.5518203 6 Ca 2.4574240 0.0000000 0.1327987 0.0000000 2.5613171 0.0000000 -0.0210969 0.0000000 2.5518203 7 Ca 2.4574240 0.0000000 -0.1327987 0.0000000 2.5613171 0.0000000 0.0210969 0.0000000 2.5518203 8 Ca 2.4574240 0.0000000 -0.1327987 0.0000000 2.5613171 0.0000000 0.0210969 0.0000000 2.5518203 9 I -1.1684196 0.6360286 -0.3581549 0.5833169 -1.3336667 0.0324904 -0.3492391 0.0302001 -1.2173543 10 I -1.1684196 -0.6360286 -0.3581549 -0.5833169 -1.3336667 -0.0324904 -0.3492391 -0.0302001 -1.2173543 11 I -1.1522139 -0.0829126 0.6966398 -0.0647466 -1.2512784 0.0492274 0.6689018 0.0580544 -1.2763879 12 I -1.1522139 0.0829126 0.6966398 0.0647466 -1.2512784 -0.0492274 0.6689018 -0.0580544 -1.2763879 13 I -1.1522139 -0.0829126 -0.6966398 -0.0647466 -1.2512784 -0.0492274 -0.6689018 -0.0580544 -1.2763879 14 I -1.1522139 0.0829126 -0.6966398 0.0647466 -1.2512784 0.0492274 -0.6689018 0.0580544 -1.2763879 15 I -1.1684196 0.6360286 0.3581549 0.5833169 -1.3336667 -0.0324904 0.3492391 -0.0302001 -1.2173543 16 I -1.1684196 -0.6360286 0.3581549 -0.5833169 -1.3336667 0.0324904 0.3492391 0.0302001 -1.2173543 17 I -1.1684196 -0.6360286 0.3581549 -0.5833169 -1.3336667 0.0324904 0.3492391 0.0302001 -1.2173543 18 I -1.1684196 0.6360286 0.3581549 0.5833169 -1.3336667 -0.0324904 0.3492391 -0.0302001 -1.2173543 19 I -1.1522139 -0.0829126 -0.6966398 -0.0647466 -1.2512784 -0.0492274 -0.6689018 -0.0580544 -1.2763879 20 I -1.1522139 0.0829126 -0.6966398 0.0647466 -1.2512784 0.0492274 -0.6689018 0.0580544 -1.2763879 21 I -1.1522139 0.0829126 0.6966398 0.0647466 -1.2512784 -0.0492274 0.6689018 -0.0580544 -1.2763879 22 I -1.1522139 -0.0829126 0.6966398 -0.0647466 -1.2512784 0.0492274 0.6689018 0.0580544 -1.2763879 23 I -1.1684196 -0.6360286 -0.3581549 -0.5833169 -1.3336667 -0.0324904 -0.3492391 -0.0302001 -1.2173543 24 I -1.1684196 0.6360286 -0.3581549 0.5833169 -1.3336667 0.0324904 -0.3492391 0.0302001 -1.2173543 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 23:34:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:34:27]------------------------- 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): [3 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.995970449999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.481856729999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.817435859999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.06742084703164 0.75000000000000 87.620 2 Sr 0.00000000000000 0.93257915296836 0.25000000000000 87.620 3 Sr 0.50000000000000 0.43257915296836 0.25000000000000 87.620 4 Sr 0.50000000000000 0.56742084703164 0.75000000000000 87.620 5 Ca 0.00000000000000 0.31450531987457 0.75000000000000 40.078 6 Ca 0.00000000000000 0.68549468012543 0.25000000000000 40.078 7 Ca 0.50000000000000 0.81450531987457 0.75000000000000 40.078 8 Ca 0.50000000000000 0.18549468012542 0.25000000000000 40.078 9 I 0.73751319975428 0.06095011487096 0.41096801792629 126.904 10 I 0.73751319975428 0.93904988512904 0.91096801792629 126.904 11 I 0.74440152351660 0.19560790822892 0.91325084272448 126.904 12 I 0.74440152351660 0.80439209177108 0.41325084272448 126.904 13 I 0.75559847648340 0.30439209177108 0.41325084272448 126.904 14 I 0.75559847648340 0.69560790822892 0.91325084272448 126.904 15 I 0.76248680024572 0.43904988512904 0.91096801792629 126.904 16 I 0.76248680024572 0.56095011487096 0.41096801792629 126.904 17 I 0.23751319975428 0.43904988512904 0.58903198207371 126.904 18 I 0.23751319975428 0.56095011487096 0.08903198207371 126.904 19 I 0.24440152351660 0.69560790822892 0.58674915727552 126.904 20 I 0.24440152351660 0.30439209177108 0.08674915727552 126.904 21 I 0.25559847648340 0.19560790822892 0.58674915727552 126.904 22 I 0.25559847648340 0.80439209177108 0.08674915727552 126.904 23 I 0.26248680024572 0.06095011487096 0.08903198207371 126.904 24 I 0.26248680024572 0.93904988512904 0.58903198207371 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.987911349999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.481856729999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.634871719999998 Atomic positions (fractional): 1 Sr 0.00000000000000 0.06742084703164 0.37500000000000 87.620 > 1 2 Sr 0.33333333333333 0.06742084703164 0.37500000000000 87.620 > 1 3 Sr 0.66666666666667 0.06742084703164 0.37500000000000 87.620 > 1 4 Sr 0.00000000000000 0.06742084703164 0.87500000000000 87.620 > 1 5 Sr 0.33333333333333 0.06742084703164 0.87500000000000 87.620 > 1 6 Sr 0.66666666666667 0.06742084703164 0.87500000000000 87.620 > 1 7 Sr 0.00000000000000 0.93257915296836 0.12500000000000 87.620 > 7 8 Sr 0.33333333333333 0.93257915296836 0.12500000000000 87.620 > 7 9 Sr 0.66666666666667 0.93257915296836 0.12500000000000 87.620 > 7 10 Sr 0.00000000000000 0.93257915296836 0.62500000000000 87.620 > 7 11 Sr 0.33333333333333 0.93257915296836 0.62500000000000 87.620 > 7 12 Sr 0.66666666666667 0.93257915296836 0.62500000000000 87.620 > 7 13 Sr 0.16666666666667 0.43257915296836 0.12500000000000 87.620 > 13 14 Sr 0.50000000000000 0.43257915296836 0.12500000000000 87.620 > 13 15 Sr 0.83333333333333 0.43257915296836 0.12500000000000 87.620 > 13 16 Sr 0.16666666666667 0.43257915296836 0.62500000000000 87.620 > 13 17 Sr 0.50000000000000 0.43257915296836 0.62500000000000 87.620 > 13 18 Sr 0.83333333333333 0.43257915296836 0.62500000000000 87.620 > 13 19 Sr 0.16666666666667 0.56742084703164 0.37500000000000 87.620 > 19 20 Sr 0.50000000000000 0.56742084703164 0.37500000000000 87.620 > 19 21 Sr 0.83333333333333 0.56742084703164 0.37500000000000 87.620 > 19 22 Sr 0.16666666666667 0.56742084703164 0.87500000000000 87.620 > 19 23 Sr 0.50000000000000 0.56742084703164 0.87500000000000 87.620 > 19 24 Sr 0.83333333333333 0.56742084703164 0.87500000000000 87.620 > 19 25 Ca 0.00000000000000 0.31450531987457 0.37500000000000 40.078 > 25 26 Ca 0.33333333333333 0.31450531987457 0.37500000000000 40.078 > 25 27 Ca 0.66666666666667 0.31450531987457 0.37500000000000 40.078 > 25 28 Ca 0.00000000000000 0.31450531987457 0.87500000000000 40.078 > 25 29 Ca 0.33333333333333 0.31450531987457 0.87500000000000 40.078 > 25 30 Ca 0.66666666666667 0.31450531987457 0.87500000000000 40.078 > 25 31 Ca 0.00000000000000 0.68549468012543 0.12500000000000 40.078 > 31 32 Ca 0.33333333333333 0.68549468012543 0.12500000000000 40.078 > 31 33 Ca 0.66666666666667 0.68549468012543 0.12500000000000 40.078 > 31 34 Ca 0.00000000000000 0.68549468012543 0.62500000000000 40.078 > 31 35 Ca 0.33333333333333 0.68549468012543 0.62500000000000 40.078 > 31 36 Ca 0.66666666666667 0.68549468012543 0.62500000000000 40.078 > 31 37 Ca 0.16666666666667 0.81450531987457 0.37500000000000 40.078 > 37 38 Ca 0.50000000000000 0.81450531987457 0.37500000000000 40.078 > 37 39 Ca 0.83333333333333 0.81450531987457 0.37500000000000 40.078 > 37 40 Ca 0.16666666666667 0.81450531987457 0.87500000000000 40.078 > 37 41 Ca 0.50000000000000 0.81450531987457 0.87500000000000 40.078 > 37 42 Ca 0.83333333333333 0.81450531987457 0.87500000000000 40.078 > 37 43 Ca 0.16666666666667 0.18549468012542 0.12500000000000 40.078 > 43 44 Ca 0.50000000000000 0.18549468012542 0.12500000000000 40.078 > 43 45 Ca 0.83333333333333 0.18549468012542 0.12500000000000 40.078 > 43 46 Ca 0.16666666666667 0.18549468012542 0.62500000000000 40.078 > 43 47 Ca 0.50000000000000 0.18549468012542 0.62500000000000 40.078 > 43 48 Ca 0.83333333333333 0.18549468012542 0.62500000000000 40.078 > 43 49 I 0.24583773325143 0.06095011487096 0.20548400896314 126.904 > 49 50 I 0.57917106658476 0.06095011487096 0.20548400896314 126.904 > 49 51 I 0.91250439991809 0.06095011487096 0.20548400896314 126.904 > 49 52 I 0.24583773325143 0.06095011487096 0.70548400896314 126.904 > 49 53 I 0.57917106658476 0.06095011487096 0.70548400896314 126.904 > 49 54 I 0.91250439991809 0.06095011487096 0.70548400896314 126.904 > 49 55 I 0.24583773325143 0.93904988512904 0.45548400896314 126.904 > 55 56 I 0.57917106658476 0.93904988512904 0.45548400896314 126.904 > 55 57 I 0.91250439991809 0.93904988512904 0.45548400896314 126.904 > 55 58 I 0.24583773325143 0.93904988512904 0.95548400896314 126.904 > 55 59 I 0.57917106658476 0.93904988512904 0.95548400896314 126.904 > 55 60 I 0.91250439991809 0.93904988512904 0.95548400896314 126.904 > 55 61 I 0.24813384117220 0.19560790822892 0.45662542136224 126.904 > 61 62 I 0.58146717450553 0.19560790822892 0.45662542136224 126.904 > 61 63 I 0.91480050783887 0.19560790822892 0.45662542136224 126.904 > 61 64 I 0.24813384117220 0.19560790822892 0.95662542136224 126.904 > 61 65 I 0.58146717450553 0.19560790822892 0.95662542136224 126.904 > 61 66 I 0.91480050783887 0.19560790822892 0.95662542136224 126.904 > 61 67 I 0.24813384117220 0.80439209177108 0.20662542136224 126.904 > 67 68 I 0.58146717450553 0.80439209177108 0.20662542136224 126.904 > 67 69 I 0.91480050783887 0.80439209177108 0.20662542136224 126.904 > 67 70 I 0.24813384117220 0.80439209177108 0.70662542136224 126.904 > 67 71 I 0.58146717450553 0.80439209177108 0.70662542136224 126.904 > 67 72 I 0.91480050783887 0.80439209177108 0.70662542136224 126.904 > 67 73 I 0.25186615882780 0.30439209177108 0.20662542136224 126.904 > 73 74 I 0.58519949216113 0.30439209177108 0.20662542136224 126.904 > 73 75 I 0.91853282549447 0.30439209177108 0.20662542136224 126.904 > 73 76 I 0.25186615882780 0.30439209177108 0.70662542136224 126.904 > 73 77 I 0.58519949216113 0.30439209177108 0.70662542136224 126.904 > 73 78 I 0.91853282549447 0.30439209177108 0.70662542136224 126.904 > 73 79 I 0.25186615882780 0.69560790822892 0.45662542136224 126.904 > 79 80 I 0.58519949216113 0.69560790822892 0.45662542136224 126.904 > 79 81 I 0.91853282549447 0.69560790822892 0.45662542136224 126.904 > 79 82 I 0.25186615882780 0.69560790822892 0.95662542136224 126.904 > 79 83 I 0.58519949216113 0.69560790822892 0.95662542136224 126.904 > 79 84 I 0.91853282549447 0.69560790822892 0.95662542136224 126.904 > 79 85 I 0.25416226674857 0.43904988512904 0.45548400896314 126.904 > 85 86 I 0.58749560008191 0.43904988512904 0.45548400896314 126.904 > 85 87 I 0.92082893341524 0.43904988512904 0.45548400896314 126.904 > 85 88 I 0.25416226674857 0.43904988512904 0.95548400896314 126.904 > 85 89 I 0.58749560008191 0.43904988512904 0.95548400896314 126.904 > 85 90 I 0.92082893341524 0.43904988512904 0.95548400896314 126.904 > 85 91 I 0.25416226674857 0.56095011487096 0.20548400896314 126.904 > 91 92 I 0.58749560008191 0.56095011487096 0.20548400896314 126.904 > 91 93 I 0.92082893341524 0.56095011487096 0.20548400896314 126.904 > 91 94 I 0.25416226674857 0.56095011487096 0.70548400896314 126.904 > 91 95 I 0.58749560008191 0.56095011487096 0.70548400896314 126.904 > 91 96 I 0.92082893341524 0.56095011487096 0.70548400896314 126.904 > 91 97 I 0.07917106658476 0.43904988512904 0.29451599103686 126.904 > 97 98 I 0.41250439991809 0.43904988512904 0.29451599103686 126.904 > 97 99 I 0.74583773325143 0.43904988512904 0.29451599103686 126.904 > 97 100 I 0.07917106658476 0.43904988512904 0.79451599103686 126.904 > 97 101 I 0.41250439991809 0.43904988512904 0.79451599103686 126.904 > 97 102 I 0.74583773325143 0.43904988512904 0.79451599103686 126.904 > 97 103 I 0.07917106658476 0.56095011487096 0.04451599103686 126.904 > 103 104 I 0.41250439991809 0.56095011487096 0.04451599103686 126.904 > 103 105 I 0.74583773325143 0.56095011487096 0.04451599103686 126.904 > 103 106 I 0.07917106658476 0.56095011487096 0.54451599103686 126.904 > 103 107 I 0.41250439991809 0.56095011487096 0.54451599103686 126.904 > 103 108 I 0.74583773325143 0.56095011487096 0.54451599103686 126.904 > 103 109 I 0.08146717450553 0.69560790822892 0.29337457863776 126.904 > 109 110 I 0.41480050783887 0.69560790822892 0.29337457863776 126.904 > 109 111 I 0.74813384117220 0.69560790822892 0.29337457863776 126.904 > 109 112 I 0.08146717450553 0.69560790822892 0.79337457863776 126.904 > 109 113 I 0.41480050783887 0.69560790822892 0.79337457863776 126.904 > 109 114 I 0.74813384117220 0.69560790822892 0.79337457863776 126.904 > 109 115 I 0.08146717450553 0.30439209177108 0.04337457863776 126.904 > 115 116 I 0.41480050783887 0.30439209177108 0.04337457863776 126.904 > 115 117 I 0.74813384117220 0.30439209177108 0.04337457863776 126.904 > 115 118 I 0.08146717450553 0.30439209177108 0.54337457863776 126.904 > 115 119 I 0.41480050783887 0.30439209177108 0.54337457863776 126.904 > 115 120 I 0.74813384117220 0.30439209177108 0.54337457863776 126.904 > 115 121 I 0.08519949216113 0.19560790822892 0.29337457863776 126.904 > 121 122 I 0.41853282549447 0.19560790822892 0.29337457863776 126.904 > 121 123 I 0.75186615882780 0.19560790822892 0.29337457863776 126.904 > 121 124 I 0.08519949216113 0.19560790822892 0.79337457863776 126.904 > 121 125 I 0.41853282549447 0.19560790822892 0.79337457863776 126.904 > 121 126 I 0.75186615882780 0.19560790822892 0.79337457863776 126.904 > 121 127 I 0.08519949216113 0.80439209177108 0.04337457863776 126.904 > 127 128 I 0.41853282549447 0.80439209177108 0.04337457863776 126.904 > 127 129 I 0.75186615882780 0.80439209177108 0.04337457863776 126.904 > 127 130 I 0.08519949216113 0.80439209177108 0.54337457863776 126.904 > 127 131 I 0.41853282549447 0.80439209177108 0.54337457863776 126.904 > 127 132 I 0.75186615882780 0.80439209177108 0.54337457863776 126.904 > 127 133 I 0.08749560008191 0.06095011487096 0.04451599103686 126.904 > 133 134 I 0.42082893341524 0.06095011487096 0.04451599103686 126.904 > 133 135 I 0.75416226674857 0.06095011487096 0.04451599103686 126.904 > 133 136 I 0.08749560008191 0.06095011487096 0.54451599103686 126.904 > 133 137 I 0.42082893341524 0.06095011487096 0.54451599103686 126.904 > 133 138 I 0.75416226674857 0.06095011487096 0.54451599103686 126.904 > 133 139 I 0.08749560008191 0.93904988512904 0.29451599103686 126.904 > 139 140 I 0.42082893341524 0.93904988512904 0.29451599103686 126.904 > 139 141 I 0.75416226674857 0.93904988512904 0.29451599103686 126.904 > 139 142 I 0.08749560008191 0.93904988512904 0.79451599103686 126.904 > 139 143 I 0.42082893341524 0.93904988512904 0.79451599103686 126.904 > 139 144 I 0.75416226674857 0.93904988512904 0.79451599103686 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8570861 0.0000000 0.0000000 0.0000000 3.8821248 0.0000000 0.0000000 0.0000000 3.8531002 -------------------------- Born effective charges -------------------------- 1 Sr 2.1838430 0.0000000 0.0611338 0.0000000 2.6085730 0.0000000 0.0495936 0.0000000 2.4356641 2 Sr 2.1838430 0.0000000 0.0611338 0.0000000 2.6085730 0.0000000 0.0495936 0.0000000 2.4356641 3 Sr 2.1838430 0.0000000 -0.0611338 0.0000000 2.6085730 0.0000000 -0.0495936 0.0000000 2.4356641 4 Sr 2.1838430 0.0000000 -0.0611338 0.0000000 2.6085730 0.0000000 -0.0495936 0.0000000 2.4356641 5 Ca 2.4574240 0.0000000 0.1327987 0.0000000 2.5613171 0.0000000 -0.0210969 0.0000000 2.5518203 6 Ca 2.4574240 0.0000000 0.1327987 0.0000000 2.5613171 0.0000000 -0.0210969 0.0000000 2.5518203 7 Ca 2.4574240 0.0000000 -0.1327987 0.0000000 2.5613171 0.0000000 0.0210969 0.0000000 2.5518203 8 Ca 2.4574240 0.0000000 -0.1327987 0.0000000 2.5613171 0.0000000 0.0210969 0.0000000 2.5518203 9 I -1.1684196 0.6360286 -0.3581549 0.5833169 -1.3336667 0.0324904 -0.3492391 0.0302001 -1.2173543 10 I -1.1684196 -0.6360286 -0.3581549 -0.5833169 -1.3336667 -0.0324904 -0.3492391 -0.0302001 -1.2173543 11 I -1.1522139 -0.0829126 0.6966398 -0.0647466 -1.2512784 0.0492274 0.6689018 0.0580544 -1.2763879 12 I -1.1522139 0.0829126 0.6966398 0.0647466 -1.2512784 -0.0492274 0.6689018 -0.0580544 -1.2763879 13 I -1.1522139 -0.0829126 -0.6966398 -0.0647466 -1.2512784 -0.0492274 -0.6689018 -0.0580544 -1.2763879 14 I -1.1522139 0.0829126 -0.6966398 0.0647466 -1.2512784 0.0492274 -0.6689018 0.0580544 -1.2763879 15 I -1.1684196 0.6360286 0.3581549 0.5833169 -1.3336667 -0.0324904 0.3492391 -0.0302001 -1.2173543 16 I -1.1684196 -0.6360286 0.3581549 -0.5833169 -1.3336667 0.0324904 0.3492391 0.0302001 -1.2173543 17 I -1.1684196 -0.6360286 0.3581549 -0.5833169 -1.3336667 0.0324904 0.3492391 0.0302001 -1.2173543 18 I -1.1684196 0.6360286 0.3581549 0.5833169 -1.3336667 -0.0324904 0.3492391 -0.0302001 -1.2173543 19 I -1.1522139 -0.0829126 -0.6966398 -0.0647466 -1.2512784 -0.0492274 -0.6689018 -0.0580544 -1.2763879 20 I -1.1522139 0.0829126 -0.6966398 0.0647466 -1.2512784 0.0492274 -0.6689018 0.0580544 -1.2763879 21 I -1.1522139 0.0829126 0.6966398 0.0647466 -1.2512784 -0.0492274 0.6689018 -0.0580544 -1.2763879 22 I -1.1522139 -0.0829126 0.6966398 -0.0647466 -1.2512784 0.0492274 0.6689018 0.0580544 -1.2763879 23 I -1.1684196 -0.6360286 -0.3581549 -0.5833169 -1.3336667 -0.0324904 -0.3492391 -0.0302001 -1.2173543 24 I -1.1684196 0.6360286 -0.3581549 0.5833169 -1.3336667 0.0324904 -0.3492391 0.0302001 -1.2173543 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (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 ... [ 7 3 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: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 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 0.457 ( 0.000 0.000 0.000) 0.000 0.589 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.644 ( 0.000 0.000 0.000) 0.000 0.697 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.112 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.800 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.968 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 12.856 0.000 0.000) 12.856 0.336 ( 14.934 0.000 0.000) 14.934 0.455 ( 20.170 0.000 0.000) 20.170 0.543 ( 7.649 0.000 0.000) 7.649 0.654 ( 5.542 0.000 0.000) 5.542 0.672 ( 4.777 0.000 0.000) 4.777 0.679 ( 3.355 0.000 0.000) 3.355 0.724 ( 2.300 0.000 0.000) 2.300 0.760 ( 1.852 0.000 0.000) 1.852 0.802 ( -5.877 0.000 0.000) 5.877 0.894 ( 1.689 0.000 0.000) 1.689 0.925 ( -5.691 0.000 0.000) 5.691 0.954 ( -3.077 0.000 0.000) 3.077 0.962 ( -0.881 0.000 0.000) 0.881 0.968 ( -3.351 0.000 0.000) 3.351 1.026 ( -2.582 0.000 0.000) 2.582 1.079 ( 0.270 0.000 0.000) 0.270 1.129 ( 0.755 0.000 0.000) 0.755 1.149 ( 3.792 0.000 0.000) 3.792 1.157 ( 2.528 0.000 0.000) 2.528 1.202 ( 5.414 0.000 0.000) 5.414 1.222 ( 4.850 0.000 0.000) 4.850 1.364 ( 1.298 0.000 0.000) 1.298 1.370 ( 7.299 0.000 0.000) 7.299 1.411 ( -0.378 0.000 0.000) 0.378 1.446 ( -0.728 0.000 0.000) 0.728 1.495 ( 4.892 0.000 0.000) 4.892 1.616 ( -2.402 0.000 0.000) 2.402 1.698 ( -4.688 0.000 0.000) 4.688 1.743 ( -3.342 0.000 0.000) 3.342 1.765 ( -2.500 0.000 0.000) 2.500 1.933 ( -1.206 0.000 0.000) 1.206 1.994 ( 5.397 0.000 0.000) 5.397 2.046 ( 4.506 0.000 0.000) 4.506 2.138 ( -9.806 0.000 0.000) 9.806 2.155 ( -2.004 0.000 0.000) 2.004 2.205 ( 4.314 0.000 0.000) 4.314 2.297 ( 1.250 0.000 0.000) 1.250 2.307 ( -7.286 0.000 0.000) 7.286 2.333 ( 1.525 0.000 0.000) 1.525 2.442 ( -1.371 0.000 0.000) 1.371 2.455 ( 0.609 0.000 0.000) 0.609 2.553 ( -2.866 0.000 0.000) 2.866 2.597 ( -4.097 0.000 0.000) 4.097 2.621 ( -2.765 0.000 0.000) 2.765 2.814 ( -0.233 0.000 0.000) 0.233 2.879 ( -2.429 0.000 0.000) 2.429 3.058 ( -8.580 0.000 0.000) 8.580 3.466 ( 0.009 0.000 0.000) 0.009 3.485 ( 0.574 0.000 0.000) 0.574 3.489 ( 0.659 0.000 0.000) 0.659 3.500 ( 0.660 0.000 0.000) 0.660 3.778 ( -1.820 0.000 0.000) 1.820 3.792 ( -0.728 0.000 0.000) 0.728 3.804 ( -0.262 0.000 0.000) 0.262 3.910 ( -2.476 0.000 0.000) 2.476 3.941 ( 4.983 0.000 0.000) 4.983 3.946 ( 1.647 0.000 0.000) 1.647 3.982 ( 2.265 0.000 0.000) 2.265 4.016 ( -3.004 0.000 0.000) 3.004 4.354 ( 8.981 0.000 0.000) 8.981 4.392 ( 2.086 0.000 0.000) 2.086 4.397 ( 3.380 0.000 0.000) 3.380 4.701 ( -2.805 0.000 0.000) 2.805 4.858 ( 0.575 0.000 0.000) 0.575 5.013 ( 4.047 0.000 0.000) 4.047 5.106 ( -2.224 0.000 0.000) 2.224 5.211 ( -0.233 0.000 0.000) 0.233 5.330 ( -1.497 0.000 0.000) 1.497 5.442 ( -1.669 0.000 0.000) 1.669 5.504 ( -2.592 0.000 0.000) 2.592 5.835 ( -11.052 0.000 0.000) 11.052 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 9.446 0.000 0.000) 9.446 0.593 ( 10.081 0.000 0.000) 10.081 0.668 ( 1.948 0.000 0.000) 1.948 0.704 ( -3.312 0.000 0.000) 3.312 0.705 ( 5.774 0.000 0.000) 5.774 0.740 ( 2.357 0.000 0.000) 2.357 0.780 ( 5.248 0.000 0.000) 5.248 0.781 ( 2.427 0.000 0.000) 2.427 0.802 ( 3.327 0.000 0.000) 3.327 0.838 ( -2.201 0.000 0.000) 2.201 0.857 ( 8.541 0.000 0.000) 8.541 0.875 ( -0.465 0.000 0.000) 0.465 0.922 ( -2.173 0.000 0.000) 2.173 0.943 ( -0.940 0.000 0.000) 0.940 0.944 ( 2.671 0.000 0.000) 2.671 1.050 ( 5.431 0.000 0.000) 5.431 1.066 ( -3.446 0.000 0.000) 3.446 1.112 ( 3.109 0.000 0.000) 3.109 1.225 ( 3.520 0.000 0.000) 3.520 1.248 ( 3.548 0.000 0.000) 3.548 1.252 ( -0.716 0.000 0.000) 0.716 1.321 ( 5.839 0.000 0.000) 5.839 1.367 ( -3.352 0.000 0.000) 3.352 1.377 ( -2.685 0.000 0.000) 2.685 1.515 ( 12.825 0.000 0.000) 12.825 1.528 ( -4.931 0.000 0.000) 4.931 1.586 ( 0.491 0.000 0.000) 0.491 1.623 ( 12.896 0.000 0.000) 12.896 1.648 ( -2.122 0.000 0.000) 2.122 1.674 ( -5.972 0.000 0.000) 5.972 1.678 ( 1.526 0.000 0.000) 1.526 1.890 ( -3.111 0.000 0.000) 3.111 1.907 ( -11.704 0.000 0.000) 11.704 2.052 ( 0.949 0.000 0.000) 0.949 2.102 ( -3.022 0.000 0.000) 3.022 2.145 ( 2.956 0.000 0.000) 2.956 2.151 ( -6.924 0.000 0.000) 6.924 2.279 ( 2.388 0.000 0.000) 2.388 2.326 ( 1.827 0.000 0.000) 1.827 2.393 ( -2.819 0.000 0.000) 2.819 2.416 ( 5.418 0.000 0.000) 5.418 2.432 ( -2.536 0.000 0.000) 2.536 2.467 ( -5.121 0.000 0.000) 5.121 2.502 ( -4.551 0.000 0.000) 4.551 2.584 ( 0.058 0.000 0.000) 0.058 2.799 ( -1.476 0.000 0.000) 1.476 2.816 ( -3.595 0.000 0.000) 3.595 2.829 ( -12.889 0.000 0.000) 12.889 3.469 ( 0.259 0.000 0.000) 0.259 3.494 ( 0.202 0.000 0.000) 0.202 3.506 ( 0.932 0.000 0.000) 0.932 3.516 ( 0.815 0.000 0.000) 0.815 3.742 ( -1.387 0.000 0.000) 1.387 3.781 ( -0.218 0.000 0.000) 0.218 3.802 ( -0.114 0.000 0.000) 0.114 3.833 ( -4.014 0.000 0.000) 4.014 3.983 ( 1.810 0.000 0.000) 1.810 4.009 ( 0.819 0.000 0.000) 0.819 4.038 ( 2.946 0.000 0.000) 2.946 4.041 ( 4.138 0.000 0.000) 4.138 4.450 ( 3.426 0.000 0.000) 3.426 4.479 ( 4.206 0.000 0.000) 4.206 4.500 ( 4.973 0.000 0.000) 4.973 4.635 ( -3.188 0.000 0.000) 3.188 4.877 ( 1.348 0.000 0.000) 1.348 5.043 ( -3.724 0.000 0.000) 3.724 5.112 ( 5.089 0.000 0.000) 5.089 5.213 ( 0.666 0.000 0.000) 0.666 5.292 ( -2.081 0.000 0.000) 2.081 5.392 ( -3.179 0.000 0.000) 3.179 5.436 ( -3.767 0.000 0.000) 3.767 5.581 ( -12.147 0.000 0.000) 12.147 ======================= Grid point 3 (4/32) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 2.364 0.000 0.000) 2.364 0.653 ( -2.043 0.000 0.000) 2.043 0.693 ( 1.001 0.000 0.000) 1.001 0.701 ( 0.421 0.000 0.000) 0.421 0.770 ( -0.168 0.000 0.000) 0.168 0.775 ( -1.301 0.000 0.000) 1.301 0.776 ( 2.663 0.000 0.000) 2.663 0.804 ( -2.001 0.000 0.000) 2.001 0.867 ( 6.490 0.000 0.000) 6.490 0.879 ( 0.943 0.000 0.000) 0.943 0.882 ( -0.402 0.000 0.000) 0.402 0.919 ( 5.091 0.000 0.000) 5.091 0.976 ( 4.523 0.000 0.000) 4.523 0.996 ( -3.555 0.000 0.000) 3.555 1.001 ( 0.406 0.000 0.000) 0.406 1.019 ( 2.691 0.000 0.000) 2.691 1.121 ( 1.659 0.000 0.000) 1.659 1.156 ( 0.049 0.000 0.000) 0.049 1.272 ( 2.590 0.000 0.000) 2.590 1.285 ( 1.453 0.000 0.000) 1.453 1.292 ( 0.678 0.000 0.000) 0.678 1.320 ( -2.569 0.000 0.000) 2.569 1.331 ( 1.986 0.000 0.000) 1.986 1.410 ( -0.741 0.000 0.000) 0.741 1.455 ( -1.408 0.000 0.000) 1.408 1.506 ( -6.413 0.000 0.000) 6.413 1.512 ( 0.968 0.000 0.000) 0.968 1.656 ( -9.732 0.000 0.000) 9.732 1.714 ( 4.484 0.000 0.000) 4.484 1.748 ( 5.351 0.000 0.000) 5.351 1.806 ( -4.154 0.000 0.000) 4.154 1.814 ( 5.875 0.000 0.000) 5.875 1.914 ( 11.467 0.000 0.000) 11.467 2.061 ( 0.335 0.000 0.000) 0.335 2.063 ( 6.605 0.000 0.000) 6.605 2.076 ( -1.353 0.000 0.000) 1.353 2.110 ( -6.389 0.000 0.000) 6.389 2.313 ( 0.576 0.000 0.000) 0.576 2.346 ( -1.676 0.000 0.000) 1.676 2.369 ( 2.188 0.000 0.000) 2.188 2.372 ( -13.265 0.000 0.000) 13.265 2.380 ( -1.772 0.000 0.000) 1.772 2.382 ( -2.266 0.000 0.000) 2.266 2.423 ( -3.237 0.000 0.000) 3.237 2.636 ( 4.438 0.000 0.000) 4.438 2.674 ( 1.607 0.000 0.000) 1.607 2.733 ( -4.583 0.000 0.000) 4.583 2.748 ( -3.536 0.000 0.000) 3.536 3.478 ( 0.622 0.000 0.000) 0.622 3.491 ( -0.523 0.000 0.000) 0.523 3.523 ( 0.629 0.000 0.000) 0.629 3.528 ( 0.219 0.000 0.000) 0.219 3.732 ( 0.522 0.000 0.000) 0.522 3.764 ( -2.575 0.000 0.000) 2.575 3.784 ( 0.453 0.000 0.000) 0.453 3.795 ( -0.528 0.000 0.000) 0.528 4.013 ( 1.018 0.000 0.000) 1.018 4.022 ( 0.206 0.000 0.000) 0.206 4.089 ( 1.685 0.000 0.000) 1.685 4.096 ( 1.178 0.000 0.000) 1.178 4.519 ( 2.952 0.000 0.000) 2.952 4.550 ( 2.451 0.000 0.000) 2.451 4.552 ( 0.182 0.000 0.000) 0.182 4.586 ( -1.644 0.000 0.000) 1.644 4.913 ( 2.138 0.000 0.000) 2.138 4.968 ( -3.302 0.000 0.000) 3.302 5.204 ( 3.568 0.000 0.000) 3.568 5.247 ( 2.703 0.000 0.000) 2.703 5.253 ( -1.697 0.000 0.000) 1.697 5.317 ( -3.872 0.000 0.000) 3.872 5.368 ( -2.247 0.000 0.000) 2.247 5.392 ( -5.444 0.000 0.000) 5.444 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 0.000 11.949 0.000) 11.949 0.220 ( 0.000 11.500 0.000) 11.500 0.397 ( 0.000 -6.731 0.000) 6.731 0.436 ( 0.000 -11.461 0.000) 11.461 0.456 ( 0.000 24.034 0.000) 24.034 0.605 ( 0.000 1.649 0.000) 1.649 0.639 ( 0.000 -1.809 0.000) 1.809 0.714 ( 0.000 1.516 0.000) 1.516 0.774 ( 0.000 -5.611 0.000) 5.611 0.818 ( 0.000 -13.264 0.000) 13.264 0.821 ( 0.000 7.809 0.000) 7.809 0.938 ( 0.000 -5.141 0.000) 5.141 1.003 ( 0.000 -0.301 0.000) 0.301 1.010 ( 0.000 -3.034 0.000) 3.034 1.022 ( 0.000 0.852 0.000) 0.852 1.032 ( 0.000 0.043 0.000) 0.043 1.038 ( 0.000 1.365 0.000) 1.365 1.084 ( 0.000 -2.655 0.000) 2.655 1.085 ( 0.000 1.440 0.000) 1.440 1.105 ( 0.000 0.328 0.000) 0.328 1.218 ( 0.000 4.508 0.000) 4.508 1.240 ( 0.000 10.683 0.000) 10.683 1.272 ( 0.000 -1.289 0.000) 1.289 1.339 ( 0.000 -1.427 0.000) 1.427 1.349 ( 0.000 -1.281 0.000) 1.281 1.438 ( 0.000 -6.110 0.000) 6.110 1.478 ( 0.000 1.083 0.000) 1.083 1.523 ( 0.000 -7.094 0.000) 7.094 1.729 ( 0.000 -0.663 0.000) 0.663 1.757 ( 0.000 -2.651 0.000) 2.651 1.882 ( 0.000 3.400 0.000) 3.400 1.929 ( 0.000 -1.732 0.000) 1.732 1.970 ( 0.000 10.905 0.000) 10.905 2.118 ( 0.000 7.168 0.000) 7.168 2.135 ( 0.000 -5.597 0.000) 5.597 2.213 ( 0.000 5.800 0.000) 5.800 2.214 ( 0.000 -4.099 0.000) 4.099 2.320 ( 0.000 4.081 0.000) 4.081 2.331 ( 0.000 -6.176 0.000) 6.176 2.351 ( 0.000 2.838 0.000) 2.838 2.399 ( 0.000 -3.703 0.000) 3.703 2.411 ( 0.000 -3.033 0.000) 3.033 2.606 ( 0.000 2.618 0.000) 2.618 2.643 ( 0.000 -0.519 0.000) 0.519 2.660 ( 0.000 0.645 0.000) 0.645 2.717 ( 0.000 -6.275 0.000) 6.275 3.029 ( 0.000 6.254 0.000) 6.254 3.119 ( 0.000 -3.519 0.000) 3.519 3.467 ( 0.000 0.097 0.000) 0.097 3.471 ( 0.000 -0.408 0.000) 0.408 3.481 ( 0.000 0.313 0.000) 0.313 3.484 ( 0.000 -0.002 0.000) 0.002 3.816 ( 0.000 1.548 0.000) 1.548 3.818 ( 0.000 0.558 0.000) 0.558 3.829 ( 0.000 -0.565 0.000) 0.565 3.852 ( 0.000 -2.145 0.000) 2.145 3.925 ( 0.000 -0.036 0.000) 0.036 3.925 ( 0.000 -0.069 0.000) 0.069 4.177 ( 0.000 4.903 0.000) 4.903 4.195 ( 0.000 1.031 0.000) 1.031 4.217 ( 0.000 -1.156 0.000) 1.156 4.270 ( 0.000 -4.507 0.000) 4.507 4.362 ( 0.000 0.286 0.000) 0.286 4.367 ( 0.000 -0.285 0.000) 0.285 4.881 ( 0.000 2.947 0.000) 2.947 4.940 ( 0.000 -2.913 0.000) 2.913 4.996 ( 0.000 4.879 0.000) 4.879 5.087 ( 0.000 -4.326 0.000) 4.326 5.375 ( 0.000 2.836 0.000) 2.836 5.431 ( 0.000 -2.795 0.000) 2.795 5.978 ( 0.000 1.657 0.000) 1.657 6.008 ( 0.000 -1.467 0.000) 1.467 ======================= Grid point 8 (6/32) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 9.531 7.237 0.000) 11.967 0.387 ( 11.027 4.270 0.000) 11.825 0.484 ( 7.920 -5.895 0.000) 9.873 0.527 ( 7.030 -5.943 0.000) 9.205 0.608 ( 10.068 7.456 0.000) 12.529 0.658 ( 4.559 0.298 0.000) 4.569 0.693 ( 4.355 -0.400 0.000) 4.373 0.740 ( -0.439 -4.637 0.000) 4.658 0.790 ( 4.749 4.853 0.000) 6.790 0.819 ( -0.337 5.206 0.000) 5.217 0.856 ( -2.375 -0.790 0.000) 2.503 0.915 ( 1.444 -4.548 0.000) 4.771 0.920 ( -2.877 -1.025 0.000) 3.054 0.956 ( -4.234 -3.236 0.000) 5.329 0.964 ( -1.144 0.953 0.000) 1.488 1.003 ( 1.418 -4.207 0.000) 4.440 1.106 ( 1.553 5.273 0.000) 5.496 1.167 ( 4.467 -1.070 0.000) 4.593 1.174 ( 2.999 1.846 0.000) 3.521 1.189 ( 4.716 -0.222 0.000) 4.721 1.234 ( 0.280 7.624 0.000) 7.630 1.252 ( 1.769 4.590 0.000) 4.919 1.340 ( 4.488 -2.964 0.000) 5.379 1.366 ( -0.871 -4.859 0.000) 4.936 1.370 ( 4.457 0.603 0.000) 4.497 1.435 ( 4.350 -6.057 0.000) 7.457 1.460 ( -0.925 1.383 0.000) 1.664 1.506 ( -1.513 -5.159 0.000) 5.376 1.684 ( -2.559 0.641 0.000) 2.638 1.724 ( -3.207 -3.433 0.000) 4.698 1.869 ( -1.850 6.197 0.000) 6.467 1.931 ( -0.669 -1.159 0.000) 1.338 2.020 ( 2.307 2.774 0.000) 3.608 2.076 ( -1.958 4.531 0.000) 4.936 2.085 ( -4.429 -3.966 0.000) 5.945 2.160 ( -3.372 -2.031 0.000) 3.937 2.252 ( -1.883 -1.299 0.000) 2.287 2.259 ( -7.219 -3.078 0.000) 7.848 2.288 ( 3.455 6.088 0.000) 7.000 2.390 ( 1.229 -4.496 0.000) 4.661 2.405 ( 2.695 4.307 0.000) 5.080 2.454 ( 0.608 -1.183 0.000) 1.331 2.576 ( -2.964 2.196 0.000) 3.689 2.600 ( -3.786 -0.248 0.000) 3.794 2.639 ( -1.108 2.478 0.000) 2.714 2.727 ( 1.393 -6.382 0.000) 6.533 2.954 ( -5.992 4.992 0.000) 7.799 3.029 ( -8.091 -3.057 0.000) 8.649 3.470 ( 0.260 0.363 0.000) 0.447 3.478 ( 0.580 -0.497 0.000) 0.764 3.493 ( 0.650 0.175 0.000) 0.673 3.496 ( 0.885 -0.219 0.000) 0.912 3.787 ( -1.088 0.886 0.000) 1.403 3.800 ( -0.601 -0.456 0.000) 0.754 3.839 ( -2.370 2.992 0.000) 3.817 3.885 ( -1.143 -2.349 0.000) 2.612 3.935 ( 2.618 -0.145 0.000) 2.622 3.938 ( 2.050 -0.449 0.000) 2.099 4.009 ( -1.891 1.879 0.000) 2.666 4.025 ( -3.248 0.192 0.000) 3.254 4.385 ( 3.682 1.059 0.000) 3.832 4.391 ( 2.247 -0.109 0.000) 2.249 4.427 ( 9.145 5.583 0.000) 10.715 4.587 ( 7.518 -10.635 0.000) 13.024 4.900 ( 1.639 4.021 0.000) 4.342 4.977 ( 3.353 -3.729 0.000) 5.015 5.035 ( 3.179 -2.113 0.000) 3.817 5.071 ( -1.427 -3.313 0.000) 3.608 5.360 ( -1.500 2.660 0.000) 3.054 5.413 ( -1.695 -2.778 0.000) 3.254 5.758 ( -14.348 9.785 0.000) 17.367 5.834 ( -11.896 -0.752 0.000) 11.919 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 9.459 3.215 0.000) 9.991 0.589 ( 8.348 -1.244 0.000) 8.440 0.649 ( 3.791 -1.606 0.000) 4.117 0.651 ( 5.706 -3.198 0.000) 6.541 0.713 ( -0.753 0.531 0.000) 0.921 0.728 ( 1.767 -0.968 0.000) 2.015 0.769 ( 3.320 -0.314 0.000) 3.335 0.772 ( 5.605 -0.470 0.000) 5.624 0.826 ( 0.973 1.706 0.000) 1.964 0.844 ( -0.470 0.032 0.000) 0.471 0.874 ( 4.158 0.852 0.000) 4.245 0.882 ( -1.717 -0.041 0.000) 1.717 0.919 ( 2.443 -0.161 0.000) 2.448 0.920 ( 1.368 -0.832 0.000) 1.602 1.000 ( 1.941 4.931 0.000) 5.299 1.077 ( 4.136 -2.894 0.000) 5.048 1.111 ( 1.456 6.190 0.000) 6.359 1.168 ( -4.036 5.555 0.000) 6.866 1.237 ( 2.814 1.330 0.000) 3.112 1.251 ( 2.127 1.650 0.000) 2.692 1.262 ( 0.665 1.328 0.000) 1.485 1.282 ( 2.575 -3.630 0.000) 4.451 1.322 ( -0.238 -5.500 0.000) 5.505 1.352 ( -3.502 -3.141 0.000) 4.704 1.444 ( -4.274 -2.022 0.000) 4.728 1.485 ( -1.318 -7.278 0.000) 7.396 1.557 ( 12.741 2.568 0.000) 12.997 1.597 ( 7.528 -0.950 0.000) 7.588 1.691 ( 3.347 0.901 0.000) 3.466 1.698 ( 4.810 0.294 0.000) 4.819 1.771 ( -6.377 8.619 0.000) 10.722 1.878 ( -5.550 -2.732 0.000) 6.186 1.968 ( -5.502 4.662 0.000) 7.212 2.036 ( 0.962 -2.781 0.000) 2.943 2.087 ( 0.984 -2.252 0.000) 2.458 2.090 ( -3.213 -1.582 0.000) 3.581 2.141 ( -3.757 1.227 0.000) 3.952 2.221 ( -0.475 -6.741 0.000) 6.758 2.330 ( 0.006 3.122 0.000) 3.122 2.375 ( -2.227 -1.819 0.000) 2.876 2.433 ( -1.246 0.261 0.000) 1.273 2.434 ( -2.506 0.081 0.000) 2.507 2.502 ( -2.937 1.886 0.000) 3.490 2.514 ( -3.926 0.526 0.000) 3.962 2.662 ( 2.972 7.054 0.000) 7.654 2.774 ( 1.680 -4.386 0.000) 4.697 2.805 ( -7.365 0.411 0.000) 7.377 2.819 ( -11.283 -0.904 0.000) 11.319 3.477 ( 0.455 0.832 0.000) 0.948 3.491 ( 0.530 -0.482 0.000) 0.717 3.506 ( 0.568 0.059 0.000) 0.571 3.511 ( 0.607 -0.457 0.000) 0.760 3.761 ( -1.591 1.761 0.000) 2.374 3.790 ( -0.825 -1.229 0.000) 1.481 3.795 ( -0.887 1.449 0.000) 1.699 3.822 ( -2.839 -1.182 0.000) 3.075 3.985 ( 1.963 0.193 0.000) 1.973 3.996 ( 1.961 -1.080 0.000) 2.239 4.026 ( 1.961 -0.640 0.000) 2.063 4.029 ( 2.141 -0.787 0.000) 2.281 4.449 ( 3.113 -0.103 0.000) 3.115 4.452 ( 3.209 -0.754 0.000) 3.296 4.573 ( 4.404 4.942 0.000) 6.620 4.633 ( -0.634 -1.128 0.000) 1.294 4.943 ( 2.493 6.329 0.000) 6.802 5.038 ( -1.413 0.214 0.000) 1.429 5.060 ( 4.386 -5.319 0.000) 6.894 5.098 ( 2.819 -6.780 0.000) 7.342 5.318 ( -2.323 2.192 0.000) 3.194 5.364 ( -3.006 -2.541 0.000) 3.936 5.527 ( -8.834 5.406 0.000) 10.357 5.580 ( -11.585 -0.779 0.000) 11.611 ======================= Grid point 10 (8/32) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.495 0.642 0.000) 0.811 0.632 ( -1.623 -1.346 0.000) 2.109 0.696 ( 2.133 0.407 0.000) 2.171 0.712 ( 2.502 -0.901 0.000) 2.659 0.749 ( -1.381 1.209 0.000) 1.836 0.766 ( -1.836 -0.315 0.000) 1.863 0.820 ( 2.976 -1.254 0.000) 3.229 0.826 ( 1.219 -2.114 0.000) 2.440 0.862 ( 2.596 4.684 0.000) 5.355 0.868 ( 2.143 3.431 0.000) 4.045 0.914 ( 4.240 -1.342 0.000) 4.448 0.948 ( 1.992 -2.657 0.000) 3.320 0.954 ( 3.198 4.012 0.000) 5.131 0.997 ( 4.332 0.504 0.000) 4.362 1.059 ( 1.720 2.895 0.000) 3.367 1.063 ( -5.143 5.742 0.000) 7.708 1.130 ( 0.109 0.785 0.000) 0.793 1.143 ( 1.114 -1.586 0.000) 1.939 1.256 ( -0.881 -7.258 0.000) 7.311 1.262 ( 0.147 -4.834 0.000) 4.836 1.290 ( 0.540 -0.600 0.000) 0.807 1.291 ( -0.378 -0.895 0.000) 0.972 1.301 ( 0.227 1.866 0.000) 1.880 1.344 ( -4.299 -1.855 0.000) 4.682 1.386 ( 2.484 -2.054 0.000) 3.223 1.403 ( -2.100 -4.414 0.000) 4.888 1.618 ( -2.450 4.365 0.000) 5.005 1.679 ( -6.337 -2.421 0.000) 6.784 1.753 ( 3.369 4.159 0.000) 5.352 1.792 ( 0.344 1.174 0.000) 1.223 1.799 ( 6.834 4.331 0.000) 8.090 1.865 ( 7.158 -1.783 0.000) 7.377 1.952 ( 1.131 6.518 0.000) 6.615 2.052 ( -3.391 -2.203 0.000) 4.043 2.058 ( 5.054 0.030 0.000) 5.054 2.073 ( -0.003 -2.693 0.000) 2.693 2.097 ( -0.218 3.184 0.000) 3.191 2.215 ( -2.127 -8.521 0.000) 8.783 2.320 ( -0.156 -0.486 0.000) 0.510 2.326 ( -1.699 -1.077 0.000) 2.011 2.385 ( -1.563 0.250 0.000) 1.583 2.385 ( -1.458 0.186 0.000) 1.470 2.454 ( -1.905 2.584 0.000) 3.210 2.471 ( -2.441 3.259 0.000) 4.072 2.557 ( -5.641 -1.601 0.000) 5.864 2.624 ( -7.891 -6.241 0.000) 10.061 2.780 ( 3.429 5.165 0.000) 6.199 2.816 ( 0.225 1.463 0.000) 1.480 3.488 ( 0.493 0.938 0.000) 1.060 3.495 ( -0.146 0.347 0.000) 0.376 3.516 ( 0.413 -0.630 0.000) 0.753 3.519 ( 0.146 -0.794 0.000) 0.808 3.739 ( -0.236 0.760 0.000) 0.796 3.755 ( -1.696 -0.838 0.000) 1.892 3.791 ( 0.189 0.656 0.000) 0.683 3.798 ( -0.415 0.057 0.000) 0.419 4.014 ( 0.892 0.159 0.000) 0.906 4.019 ( 0.438 -0.260 0.000) 0.509 4.061 ( 1.121 -1.818 0.000) 2.135 4.064 ( 0.847 -2.194 0.000) 2.352 4.504 ( 1.781 -0.748 0.000) 1.932 4.505 ( 1.598 -1.096 0.000) 1.938 4.612 ( 0.053 1.952 0.000) 1.953 4.613 ( -0.668 1.512 0.000) 1.653 4.994 ( 2.171 7.817 0.000) 8.113 5.021 ( -0.595 5.677 0.000) 5.708 5.139 ( 2.821 -6.726 0.000) 7.294 5.149 ( 1.804 -7.314 0.000) 7.533 5.280 ( -0.943 1.069 0.000) 1.425 5.300 ( -2.769 -1.258 0.000) 3.042 5.392 ( -3.912 1.405 0.000) 4.157 5.401 ( -5.123 0.370 0.000) 5.136 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 0.000 0.000 12.144) 12.144 0.324 ( 0.000 0.000 12.515) 12.515 0.479 ( 0.000 0.000 10.136) 10.136 0.569 ( 0.000 0.000 16.862) 16.862 0.644 ( 0.000 0.000 1.502) 1.502 0.651 ( 0.000 0.000 3.950) 3.950 0.686 ( 0.000 0.000 5.842) 5.842 0.718 ( 0.000 0.000 2.095) 2.095 0.740 ( 0.000 0.000 3.640) 3.640 0.855 ( 0.000 0.000 -1.783) 1.783 0.924 ( 0.000 0.000 2.241) 2.241 0.960 ( 0.000 0.000 -0.905) 0.905 0.970 ( 0.000 0.000 -2.458) 2.458 0.998 ( 0.000 0.000 -1.184) 1.184 1.038 ( 0.000 0.000 0.022) 0.022 1.049 ( 0.000 0.000 -0.689) 0.689 1.101 ( 0.000 0.000 3.937) 3.937 1.109 ( 0.000 0.000 3.970) 3.970 1.120 ( 0.000 0.000 0.356) 0.356 1.141 ( 0.000 0.000 4.556) 4.556 1.152 ( 0.000 0.000 3.377) 3.377 1.205 ( 0.000 0.000 -1.906) 1.906 1.270 ( 0.000 0.000 6.737) 6.737 1.341 ( 0.000 0.000 -1.857) 1.857 1.397 ( 0.000 0.000 -1.083) 1.083 1.450 ( 0.000 0.000 -1.755) 1.755 1.614 ( 0.000 0.000 9.852) 9.852 1.640 ( 0.000 0.000 -7.013) 7.013 1.640 ( 0.000 0.000 -0.090) 0.090 1.789 ( 0.000 0.000 -1.718) 1.718 1.824 ( 0.000 0.000 -1.340) 1.340 1.827 ( 0.000 0.000 -2.222) 2.222 1.873 ( 0.000 0.000 -5.290) 5.290 1.997 ( 0.000 0.000 -1.465) 1.465 2.119 ( 0.000 0.000 -1.490) 1.490 2.187 ( 0.000 0.000 -6.625) 6.625 2.214 ( 0.000 0.000 -1.902) 1.902 2.228 ( 0.000 0.000 2.277) 2.277 2.338 ( 0.000 0.000 -5.673) 5.673 2.400 ( 0.000 0.000 -3.539) 3.539 2.404 ( 0.000 0.000 6.632) 6.632 2.512 ( 0.000 0.000 5.506) 5.506 2.571 ( 0.000 0.000 -4.486) 4.486 2.571 ( 0.000 0.000 -5.592) 5.592 2.665 ( 0.000 0.000 2.358) 2.358 2.810 ( 0.000 0.000 -6.855) 6.855 2.810 ( 0.000 0.000 -1.983) 1.983 3.040 ( 0.000 0.000 -8.990) 8.990 3.475 ( 0.000 0.000 0.827) 0.827 3.498 ( 0.000 0.000 1.530) 1.530 3.504 ( 0.000 0.000 1.639) 1.639 3.615 ( 0.000 0.000 0.116) 0.116 3.727 ( 0.000 0.000 -3.818) 3.818 3.736 ( 0.000 0.000 -3.870) 3.870 3.741 ( 0.000 0.000 -4.476) 4.476 3.813 ( 0.000 0.000 -7.187) 7.187 3.963 ( 0.000 0.000 5.524) 5.524 3.992 ( 0.000 0.000 4.086) 4.086 4.009 ( 0.000 0.000 7.415) 7.415 4.164 ( 0.000 0.000 2.845) 2.845 4.230 ( 0.000 0.000 3.693) 3.693 4.264 ( 0.000 0.000 3.299) 3.299 4.479 ( 0.000 0.000 6.507) 6.507 4.777 ( 0.000 0.000 -6.549) 6.549 4.836 ( 0.000 0.000 -0.906) 0.906 4.962 ( 0.000 0.000 1.383) 1.383 5.158 ( 0.000 0.000 2.497) 2.497 5.254 ( 0.000 0.000 3.597) 3.597 5.348 ( 0.000 0.000 -0.087) 0.087 5.504 ( 0.000 0.000 3.522) 3.522 5.613 ( 0.000 0.000 -1.542) 1.542 5.877 ( 0.000 0.000 -6.798) 6.798 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 6.210 0.000 8.046) 10.164 0.362 ( 7.806 0.000 7.690) 10.957 0.550 ( 4.759 0.000 2.630) 5.437 0.617 ( 2.026 0.000 1.092) 2.301 0.663 ( 1.599 0.000 1.586) 2.252 0.710 ( 4.817 0.000 4.622) 6.675 0.729 ( 1.521 0.000 0.407) 1.574 0.755 ( 3.485 0.000 5.439) 6.460 0.805 ( 4.336 0.000 6.196) 7.563 0.827 ( -3.535 0.000 2.020) 4.071 0.889 ( 3.050 0.000 -0.523) 3.094 0.924 ( -3.819 0.000 1.418) 4.073 0.942 ( 0.732 0.000 -0.225) 0.765 1.002 ( -3.082 0.000 2.102) 3.730 1.003 ( -3.153 0.000 1.984) 3.725 1.034 ( -2.269 0.000 1.162) 2.549 1.095 ( 5.489 0.000 -1.477) 5.684 1.120 ( 1.736 0.000 -2.496) 3.040 1.126 ( -1.404 0.000 3.283) 3.570 1.215 ( 0.014 0.000 1.757) 1.758 1.228 ( 1.615 0.000 3.061) 3.461 1.264 ( 6.266 0.000 2.550) 6.765 1.280 ( 4.855 0.000 -0.579) 4.890 1.313 ( -1.898 0.000 -2.480) 3.123 1.419 ( -2.518 0.000 -1.729) 3.054 1.420 ( 1.914 0.000 0.102) 1.917 1.531 ( -2.916 0.000 -7.845) 8.370 1.627 ( -3.582 0.000 -1.535) 3.897 1.674 ( -1.976 0.000 0.508) 2.040 1.714 ( 2.434 0.000 2.944) 3.820 1.793 ( -1.165 0.000 1.235) 1.697 1.921 ( 0.619 0.000 -0.035) 0.620 1.969 ( 5.428 0.000 -2.181) 5.849 2.031 ( 5.105 0.000 -0.805) 5.168 2.115 ( 0.191 0.000 -0.622) 0.650 2.178 ( -1.590 0.000 -5.112) 5.354 2.189 ( -5.011 0.000 1.241) 5.162 2.266 ( 2.966 0.000 2.503) 3.881 2.273 ( -1.241 0.000 -3.172) 3.406 2.353 ( -2.557 0.000 -4.001) 4.748 2.443 ( 0.201 0.000 2.970) 2.977 2.490 ( -2.137 0.000 5.001) 5.439 2.491 ( -3.186 0.000 -7.722) 8.353 2.529 ( -5.517 0.000 -3.911) 6.763 2.622 ( -0.646 0.000 0.929) 1.131 2.809 ( -0.215 0.000 -0.612) 0.649 2.902 ( 4.460 0.000 -0.055) 4.460 2.991 ( -4.775 0.000 -5.587) 7.349 3.476 ( 0.086 0.000 0.949) 0.953 3.494 ( -0.293 0.000 1.304) 1.337 3.500 ( 0.174 0.000 1.210) 1.222 3.582 ( -1.358 0.000 2.813) 3.124 3.731 ( -0.425 0.000 -3.163) 3.191 3.733 ( 0.762 0.000 -3.034) 3.128 3.806 ( -0.798 0.000 -7.216) 7.260 3.829 ( 5.505 0.000 -6.485) 8.507 3.907 ( -2.418 0.000 6.788) 7.206 3.971 ( -1.716 0.000 3.542) 3.935 4.053 ( 2.194 0.000 4.388) 4.905 4.104 ( -2.529 0.000 4.066) 4.788 4.306 ( 4.105 0.000 -0.252) 4.113 4.318 ( 4.058 0.000 -1.167) 4.223 4.506 ( 2.258 0.000 4.961) 5.451 4.727 ( -4.497 0.000 -3.040) 5.428 4.848 ( 1.178 0.000 -0.251) 1.204 4.984 ( 2.928 0.000 -0.848) 3.049 5.129 ( -2.576 0.000 2.010) 3.268 5.234 ( -1.699 0.000 2.530) 3.047 5.334 ( -1.526 0.000 -0.177) 1.536 5.481 ( -2.274 0.000 2.785) 3.595 5.543 ( -4.852 0.000 0.672) 4.898 5.765 ( -9.993 0.000 -5.795) 11.552 ======================= Grid point 23 (11/32) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 6.811 0.000 1.730) 7.027 0.542 ( 12.496 0.000 -2.836) 12.814 0.641 ( 1.383 0.000 -2.355) 2.731 0.669 ( 6.427 0.000 -1.509) 6.602 0.689 ( 0.432 0.000 -0.240) 0.494 0.738 ( 0.487 0.000 0.112) 0.500 0.776 ( 2.189 0.000 -1.670) 2.754 0.794 ( 0.393 0.000 1.141) 1.207 0.828 ( 1.338 0.000 3.158) 3.430 0.854 ( -2.060 0.000 2.389) 3.154 0.875 ( 0.459 0.000 2.829) 2.866 0.907 ( 0.602 0.000 0.445) 0.749 0.958 ( 0.814 0.000 1.311) 1.544 0.976 ( 0.524 0.000 2.104) 2.168 0.979 ( -0.761 0.000 3.606) 3.686 1.070 ( 4.719 0.000 2.390) 5.290 1.090 ( -3.600 0.000 1.632) 3.953 1.102 ( 0.557 0.000 -0.672) 0.873 1.177 ( 3.097 0.000 -2.885) 4.233 1.252 ( 4.724 0.000 -2.722) 5.452 1.281 ( -1.584 0.000 1.094) 1.925 1.293 ( 2.589 0.000 -1.048) 2.793 1.296 ( -0.438 0.000 -8.038) 8.050 1.354 ( -2.775 0.000 -1.846) 3.333 1.417 ( -3.156 0.000 -2.890) 4.279 1.422 ( 5.369 0.000 -8.974) 10.457 1.477 ( -0.283 0.000 -4.769) 4.778 1.600 ( 0.375 0.000 3.390) 3.410 1.718 ( 3.299 0.000 5.758) 6.636 1.761 ( 1.160 0.000 1.599) 1.976 1.789 ( 3.122 0.000 4.841) 5.760 1.877 ( -3.947 0.000 -1.428) 4.197 1.997 ( -4.267 0.000 -7.553) 8.675 2.015 ( -7.613 0.000 6.239) 9.843 2.079 ( -2.604 0.000 -1.550) 3.031 2.105 ( -1.483 0.000 -5.498) 5.695 2.143 ( 0.510 0.000 3.173) 3.214 2.306 ( 1.981 0.000 0.797) 2.135 2.316 ( 2.684 0.000 0.253) 2.696 2.373 ( -0.241 0.000 -0.184) 0.303 2.411 ( -1.869 0.000 1.947) 2.699 2.423 ( -0.745 0.000 -4.158) 4.225 2.464 ( 2.524 0.000 3.647) 4.435 2.532 ( 3.852 0.000 1.191) 4.032 2.586 ( -2.645 0.000 3.138) 4.104 2.791 ( -1.681 0.000 -0.792) 1.859 2.849 ( -8.763 0.000 1.363) 8.869 2.935 ( -1.464 0.000 6.447) 6.611 3.479 ( 0.233 0.000 1.069) 1.094 3.501 ( 0.903 0.000 0.684) 1.133 3.501 ( -0.099 0.000 0.659) 0.666 3.564 ( -0.659 0.000 2.257) 2.352 3.720 ( -0.528 0.000 -1.796) 1.872 3.754 ( 1.206 0.000 -1.749) 2.124 3.775 ( -2.112 0.000 -4.970) 5.400 3.853 ( -1.786 0.000 3.427) 3.865 3.955 ( 5.157 0.000 -4.743) 7.007 3.957 ( 0.817 0.000 0.606) 1.017 4.070 ( -1.233 0.000 2.545) 2.827 4.090 ( 1.183 0.000 2.236) 2.530 4.380 ( 3.403 0.000 -3.484) 4.870 4.410 ( 4.704 0.000 -4.167) 6.284 4.541 ( 0.486 0.000 0.392) 0.625 4.626 ( -4.658 0.000 -2.398) 5.239 4.884 ( 2.309 0.000 1.271) 2.636 5.067 ( -3.246 0.000 1.936) 3.780 5.069 ( 4.760 0.000 -3.020) 5.637 5.203 ( -0.773 0.000 0.007) 0.773 5.289 ( -2.453 0.000 -0.391) 2.484 5.411 ( -4.467 0.000 0.956) 4.568 5.441 ( -5.216 0.000 -0.445) 5.235 5.529 ( -11.538 0.000 -4.390) 12.345 ======================= Grid point 24 (12/32) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 2.846 0.000 0.353) 2.868 0.666 ( 2.782 0.000 -1.149) 3.010 0.670 ( -2.378 0.000 1.481) 2.802 0.715 ( 1.062 0.000 -0.723) 1.285 0.760 ( 1.188 0.000 -0.442) 1.267 0.763 ( 1.309 0.000 -1.953) 2.352 0.790 ( 1.246 0.000 0.804) 1.483 0.798 ( -2.046 0.000 1.417) 2.489 0.839 ( 1.257 0.000 -3.523) 3.741 0.841 ( 4.849 0.000 -1.244) 5.006 0.866 ( -3.465 0.000 -0.712) 3.538 0.940 ( -3.162 0.000 -1.047) 3.331 0.980 ( 5.071 0.000 2.472) 5.641 1.017 ( 3.827 0.000 2.740) 4.707 1.022 ( 4.582 0.000 -0.066) 4.583 1.052 ( -1.152 0.000 2.082) 2.379 1.077 ( -1.200 0.000 -0.298) 1.236 1.130 ( -2.733 0.000 -2.514) 3.714 1.243 ( 2.956 0.000 -3.351) 4.468 1.261 ( 2.103 0.000 -1.828) 2.786 1.281 ( -1.142 0.000 -1.784) 2.118 1.295 ( -1.099 0.000 -4.473) 4.606 1.313 ( -2.168 0.000 -6.892) 7.225 1.328 ( -2.386 0.000 -0.565) 2.452 1.391 ( 6.674 0.000 -6.577) 9.370 1.492 ( 6.960 0.000 -3.173) 7.649 1.565 ( -5.946 0.000 2.595) 6.488 1.611 ( 7.142 0.000 -2.625) 7.610 1.675 ( -7.821 0.000 -2.553) 8.227 1.714 ( 0.243 0.000 2.494) 2.506 1.769 ( -6.509 0.000 -3.217) 7.261 1.784 ( -5.865 0.000 -4.891) 7.637 1.969 ( 2.757 0.000 4.255) 5.070 1.998 ( 5.661 0.000 -0.771) 5.713 2.044 ( -3.745 0.000 -1.227) 3.941 2.070 ( -1.397 0.000 0.520) 1.490 2.192 ( 5.645 0.000 4.490) 7.213 2.307 ( -4.541 0.000 -0.288) 4.550 2.339 ( 0.773 0.000 -2.775) 2.881 2.363 ( -1.645 0.000 -2.392) 2.903 2.376 ( 5.356 0.000 7.318) 9.069 2.457 ( 1.933 0.000 5.476) 5.807 2.510 ( -3.531 0.000 7.035) 7.872 2.511 ( -3.367 0.000 6.256) 7.105 2.683 ( 8.733 0.000 5.187) 10.157 2.696 ( -2.197 0.000 2.598) 3.402 2.740 ( -3.281 0.000 -0.675) 3.349 2.847 ( -6.681 0.000 8.072) 10.478 3.486 ( 0.420 0.000 0.882) 0.976 3.495 ( -0.436 0.000 0.556) 0.706 3.525 ( 1.291 0.000 0.637) 1.440 3.549 ( -0.952 0.000 1.243) 1.565 3.716 ( 0.285 0.000 -1.393) 1.422 3.735 ( -1.522 0.000 -2.490) 2.919 3.782 ( 1.557 0.000 -0.206) 1.571 3.816 ( -1.759 0.000 1.622) 2.393 3.995 ( 2.400 0.000 -0.620) 2.479 4.040 ( -1.870 0.000 0.683) 1.991 4.045 ( 3.478 0.000 -3.652) 5.043 4.092 ( -1.067 0.000 -0.843) 1.360 4.451 ( 3.550 0.000 -5.097) 6.212 4.496 ( 3.437 0.000 -4.377) 5.565 4.517 ( -2.596 0.000 -3.843) 4.638 4.552 ( -2.632 0.000 -3.306) 4.226 4.939 ( 2.964 0.000 2.504) 3.880 5.002 ( -3.136 0.000 2.685) 4.128 5.161 ( 4.100 0.000 -3.158) 5.176 5.222 ( 2.860 0.000 -1.695) 3.324 5.245 ( -3.010 0.000 -1.208) 3.243 5.309 ( -5.135 0.000 -1.014) 5.234 5.328 ( -3.154 0.000 -3.630) 4.809 5.364 ( -4.626 0.000 -2.138) 5.097 ======================= Grid point 28 (13/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 6.552 9.567) 11.595 0.371 ( 0.000 4.093 9.041) 9.924 0.477 ( 0.000 -2.552 5.845) 6.378 0.513 ( 0.000 -7.809 7.140) 10.581 0.653 ( 0.000 4.431 7.700) 8.884 0.695 ( 0.000 -1.825 3.776) 4.194 0.697 ( 0.000 9.975 12.233) 15.785 0.753 ( 0.000 1.432 3.834) 4.093 0.804 ( 0.000 6.213 -0.517) 6.235 0.807 ( 0.000 -3.768 3.003) 4.819 0.893 ( 0.000 -3.680 -2.572) 4.490 0.900 ( 0.000 -4.542 5.198) 6.903 0.955 ( 0.000 -0.314 -2.530) 2.549 0.995 ( 0.000 -3.697 -0.079) 3.698 1.036 ( 0.000 -3.280 0.265) 3.291 1.053 ( 0.000 -1.116 -0.705) 1.320 1.080 ( 0.000 0.920 2.709) 2.861 1.106 ( 0.000 -1.458 2.182) 2.624 1.134 ( 0.000 1.666 4.291) 4.603 1.135 ( 0.000 2.840 2.198) 3.592 1.233 ( 0.000 1.644 -0.050) 1.645 1.254 ( 0.000 8.970 1.808) 9.150 1.257 ( 0.000 -0.050 3.862) 3.863 1.351 ( 0.000 1.740 0.213) 1.753 1.387 ( 0.000 -1.611 0.223) 1.626 1.467 ( 0.000 1.586 -0.691) 1.730 1.475 ( 0.000 -12.447 3.244) 12.863 1.527 ( 0.000 -6.069 1.565) 6.267 1.662 ( 0.000 2.732 -6.642) 7.182 1.733 ( 0.000 -4.497 -4.259) 6.194 1.823 ( 0.000 0.313 -6.049) 6.057 1.825 ( 0.000 -0.081 -3.236) 3.237 2.037 ( 0.000 10.759 3.651) 11.361 2.102 ( 0.000 7.330 -0.899) 7.385 2.127 ( 0.000 0.066 -1.234) 1.236 2.188 ( 0.000 -2.597 0.708) 2.692 2.194 ( 0.000 1.362 -6.759) 6.895 2.267 ( 0.000 2.590 0.074) 2.591 2.291 ( 0.000 -6.981 -2.412) 7.386 2.321 ( 0.000 -2.002 -4.263) 4.709 2.442 ( 0.000 1.586 3.474) 3.819 2.480 ( 0.000 -2.693 4.750) 5.461 2.573 ( 0.000 0.168 -4.214) 4.217 2.576 ( 0.000 -0.037 -4.966) 4.966 2.657 ( 0.000 -0.152 0.690) 0.706 2.695 ( 0.000 -4.840 -2.414) 5.409 2.934 ( 0.000 6.051 -6.546) 8.914 3.015 ( 0.000 -2.883 -8.259) 8.747 3.482 ( 0.000 0.659 1.156) 1.331 3.494 ( 0.000 -0.463 1.433) 1.506 3.513 ( 0.000 1.046 2.124) 2.368 3.548 ( 0.000 -3.235 3.047) 4.444 3.720 ( 0.000 0.560 -3.703) 3.745 3.734 ( 0.000 -0.731 -4.234) 4.297 3.804 ( 0.000 2.031 -7.205) 7.486 3.816 ( 0.000 0.113 -7.052) 7.053 3.965 ( 0.000 1.018 6.048) 6.133 3.992 ( 0.000 -1.597 6.987) 7.167 4.065 ( 0.000 5.325 0.264) 5.332 4.139 ( 0.000 -2.706 0.842) 2.834 4.240 ( 0.000 1.080 3.446) 3.612 4.260 ( 0.000 -0.743 3.268) 3.351 4.531 ( 0.000 5.728 7.057) 9.089 4.676 ( 0.000 -9.276 2.132) 9.518 4.873 ( 0.000 4.170 0.270) 4.179 4.995 ( 0.000 -10.381 5.881) 11.931 5.019 ( 0.000 5.425 1.933) 5.759 5.121 ( 0.000 -4.985 2.972) 5.803 5.418 ( 0.000 3.301 2.975) 4.443 5.476 ( 0.000 -2.785 3.484) 4.460 5.799 ( 0.000 8.324 -11.026) 13.815 5.871 ( 0.000 -1.203 -8.189) 8.277 ======================= Grid point 29 (14/32) ======================= q-point: ( 0.14 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 4.221 6.304 6.483) 9.980 0.440 ( 6.174 5.185 5.638) 9.839 0.508 ( 4.277 -4.625 2.877) 6.925 0.570 ( 3.920 -3.193 3.862) 6.362 0.686 ( 1.166 0.881 1.913) 2.408 0.691 ( 3.212 -0.473 4.326) 5.409 0.735 ( 1.867 -0.462 2.981) 3.547 0.774 ( -0.476 0.679 1.148) 1.416 0.809 ( -3.121 -0.544 0.496) 3.207 0.823 ( 2.032 0.860 4.052) 4.614 0.875 ( 2.263 2.309 2.172) 3.895 0.923 ( 5.672 1.044 2.108) 6.141 0.958 ( -3.049 -0.881 2.062) 3.785 0.985 ( -3.378 0.069 0.266) 3.389 1.013 ( -3.525 0.686 3.937) 5.328 1.045 ( 2.564 -6.206 4.317) 7.983 1.085 ( 3.650 1.908 -0.016) 4.118 1.134 ( 2.123 0.010 -2.730) 3.459 1.151 ( 3.057 2.873 -1.503) 4.456 1.205 ( 1.886 -0.413 -2.014) 2.790 1.225 ( 2.835 1.741 1.229) 3.547 1.247 ( -1.193 -0.144 -0.448) 1.282 1.309 ( 1.797 0.827 1.450) 2.453 1.335 ( -3.415 2.208 -0.258) 4.075 1.421 ( -2.471 -0.037 -0.942) 2.645 1.428 ( 3.862 -0.571 1.962) 4.369 1.484 ( -1.815 -4.806 -2.328) 5.640 1.554 ( 1.364 -2.174 -1.153) 2.813 1.668 ( 1.658 -0.910 2.529) 3.158 1.694 ( 0.104 -1.751 -3.482) 3.898 1.820 ( -0.253 1.199 -4.258) 4.431 1.860 ( 2.038 -2.197 1.283) 3.260 2.051 ( -1.349 5.018 -0.106) 5.197 2.067 ( 0.332 3.657 0.308) 3.685 2.122 ( -1.734 -1.962 -1.374) 2.957 2.147 ( -3.958 -3.521 0.876) 5.369 2.164 ( -0.967 0.694 -1.329) 1.784 2.282 ( -2.118 -1.326 -1.521) 2.926 2.306 ( 1.298 1.086 -5.731) 5.976 2.351 ( 2.760 3.246 0.116) 4.262 2.446 ( -0.688 -2.877 3.510) 4.590 2.465 ( -0.294 1.514 0.580) 1.647 2.490 ( -3.807 -0.021 -6.201) 7.277 2.531 ( -4.471 -0.852 -2.403) 5.147 2.629 ( 0.537 0.563 -0.095) 0.784 2.787 ( 3.609 -1.648 2.365) 4.619 2.926 ( -1.152 2.150 -3.101) 3.945 2.976 ( -3.541 -1.509 -4.397) 5.844 3.484 ( 0.122 0.708 1.184) 1.385 3.494 ( -0.479 0.009 1.344) 1.427 3.496 ( 0.121 -0.492 1.344) 1.436 3.562 ( 0.284 -1.081 2.788) 3.004 3.724 ( 0.646 0.022 -2.905) 2.976 3.755 ( -0.020 0.550 -4.544) 4.577 3.803 ( -0.745 0.068 -7.412) 7.449 3.838 ( 3.494 0.408 -6.064) 7.011 3.913 ( -2.665 0.411 6.962) 7.466 3.981 ( -2.842 0.545 4.278) 5.165 4.050 ( 1.509 -0.022 3.650) 3.949 4.103 ( -2.327 -0.098 3.116) 3.890 4.298 ( 4.685 -0.354 -1.824) 5.040 4.326 ( 3.660 0.371 -0.268) 3.688 4.556 ( 1.947 5.125 4.740) 7.247 4.674 ( -0.981 -5.634 -0.408) 5.734 4.895 ( 1.968 4.584 0.328) 4.999 4.991 ( 1.018 -0.853 2.020) 2.418 5.062 ( 2.085 -5.067 2.055) 5.852 5.102 ( -1.434 -4.567 2.818) 5.554 5.390 ( -2.579 2.817 2.132) 4.375 5.440 ( -3.147 -2.561 2.089) 4.564 5.680 ( -8.994 6.939 -5.632) 12.680 5.760 ( -9.526 -0.841 -5.928) 11.252 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.29 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 9.725 2.356 0.360) 10.013 0.568 ( 5.727 1.199 -0.899) 5.920 0.624 ( 2.696 -3.057 0.782) 4.150 0.636 ( 5.405 -1.135 -3.273) 6.420 0.712 ( 0.291 1.883 -0.013) 1.905 0.745 ( 0.698 -2.047 -0.783) 2.300 0.753 ( 2.097 1.316 -0.418) 2.511 0.787 ( 2.880 -0.636 1.188) 3.179 0.808 ( 1.876 -1.491 2.306) 3.325 0.849 ( -0.648 -0.598 1.525) 1.762 0.908 ( -2.446 1.509 1.154) 3.097 0.916 ( 1.609 1.460 2.645) 3.423 0.941 ( -1.256 -0.997 2.670) 3.114 0.959 ( 2.904 -0.537 1.830) 3.474 1.035 ( 0.526 2.110 3.045) 3.742 1.094 ( 1.480 2.725 1.240) 3.340 1.118 ( 2.533 3.560 -0.403) 4.387 1.169 ( 0.200 3.167 -1.895) 3.696 1.198 ( -2.225 0.413 -0.401) 2.298 1.235 ( 3.274 0.883 -1.015) 3.539 1.254 ( 1.300 -1.906 -5.188) 5.678 1.275 ( 0.379 -0.909 -3.297) 3.441 1.294 ( 1.024 0.032 0.339) 1.079 1.340 ( 0.088 -2.967 -2.240) 3.718 1.381 ( 3.266 -1.260 -4.942) 6.056 1.417 ( -3.740 -0.440 -2.278) 4.401 1.459 ( -1.286 -6.742 -0.286) 6.869 1.536 ( -1.907 0.634 -7.341) 7.611 1.696 ( 1.644 -0.372 3.467) 3.855 1.802 ( 3.677 1.169 3.745) 5.378 1.833 ( 4.492 2.260 -1.833) 5.352 1.912 ( 1.745 2.786 7.290) 7.997 1.979 ( -4.365 -1.403 -5.197) 6.931 2.025 ( -8.325 -0.495 2.142) 8.610 2.056 ( -2.422 -1.035 -3.912) 4.716 2.118 ( 1.073 3.055 1.843) 3.726 2.149 ( -0.282 0.269 2.193) 2.227 2.244 ( -0.045 -5.674 0.437) 5.691 2.313 ( 0.933 -0.033 0.777) 1.215 2.331 ( -3.187 -2.185 -2.420) 4.560 2.428 ( -0.003 0.696 -3.765) 3.828 2.440 ( -0.127 0.180 5.079) 5.084 2.455 ( -2.310 0.882 -2.492) 3.511 2.554 ( 2.103 0.681 3.869) 4.456 2.636 ( 2.970 3.385 0.282) 4.512 2.805 ( -2.454 1.172 0.095) 2.721 2.840 ( -7.462 -0.938 1.374) 7.645 2.920 ( -1.467 -1.111 6.970) 7.209 3.487 ( 0.275 0.742 1.027) 1.297 3.498 ( 0.719 -0.223 0.667) 1.005 3.499 ( 0.096 -0.309 0.728) 0.797 3.558 ( -0.562 -0.428 2.201) 2.312 3.730 ( -0.571 0.790 -2.544) 2.724 3.747 ( -0.298 -0.608 -2.958) 3.035 3.779 ( -0.934 0.253 -3.794) 3.915 3.854 ( -1.866 0.046 3.477) 3.946 3.942 ( 4.449 -0.789 -3.594) 5.774 3.957 ( 0.740 -0.025 0.674) 1.001 4.068 ( -1.156 -0.104 2.289) 2.567 4.078 ( 0.580 -0.811 2.282) 2.490 4.387 ( 3.064 0.518 -3.056) 4.358 4.401 ( 4.568 -0.616 -4.524) 6.458 4.576 ( -0.616 2.706 -0.119) 2.778 4.629 ( -2.784 -0.148 -2.783) 3.940 4.945 ( 2.738 5.870 0.968) 6.549 5.040 ( 3.221 -2.936 -0.991) 4.469 5.058 ( -1.084 -0.318 1.343) 1.755 5.108 ( 1.571 -6.546 0.898) 6.791 5.324 ( -3.495 2.123 0.220) 4.095 5.368 ( -3.627 -2.475 0.279) 4.399 5.488 ( -9.578 1.813 -3.593) 10.389 5.548 ( -9.898 1.398 -2.767) 10.372 ======================= Grid point 31 (16/32) ======================= q-point: ( 0.43 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 1.353 0.202 0.453) 1.441 0.651 ( -1.066 -0.590 0.583) 1.351 0.690 ( 2.394 0.760 0.010) 2.511 0.706 ( 3.336 -0.751 -0.329) 3.436 0.749 ( -1.698 0.500 -1.478) 2.306 0.765 ( 5.204 -1.188 -0.967) 5.425 0.790 ( -2.489 0.024 -0.022) 2.489 0.825 ( 3.233 0.704 -1.176) 3.512 0.835 ( -0.691 -0.992 -0.358) 1.261 0.860 ( 0.931 3.523 -1.088) 3.803 0.866 ( 2.010 0.665 -2.453) 3.240 0.928 ( -1.906 -2.207 -1.181) 3.146 0.989 ( 3.615 0.960 0.861) 3.839 1.017 ( 1.088 0.167 -1.387) 1.771 1.039 ( 3.631 1.520 1.477) 4.204 1.087 ( -1.279 2.628 1.896) 3.484 1.118 ( -1.897 3.577 1.574) 4.344 1.141 ( -3.235 0.909 -1.164) 3.556 1.216 ( 2.190 -2.682 -3.811) 5.149 1.259 ( -0.631 -2.352 -1.468) 2.843 1.275 ( 1.438 1.016 -1.370) 2.230 1.294 ( -0.613 -1.249 -4.502) 4.712 1.298 ( -0.520 0.360 -2.612) 2.687 1.328 ( 3.269 -3.183 -1.115) 4.698 1.342 ( -3.343 1.049 -0.608) 3.556 1.414 ( -3.655 -7.699 1.128) 8.597 1.531 ( 8.779 1.787 -9.096) 12.767 1.586 ( 7.337 -2.076 -2.268) 7.956 1.741 ( 2.524 2.411 0.452) 3.520 1.765 ( -5.116 -0.186 -3.998) 6.495 1.775 ( -10.945 2.754 -7.614) 13.614 1.837 ( -4.937 4.384 1.122) 6.698 1.963 ( 1.379 0.623 3.480) 3.795 2.005 ( -2.407 -2.385 -0.421) 3.415 2.016 ( 4.927 0.491 0.355) 4.964 2.093 ( -2.612 1.236 0.289) 2.904 2.182 ( 2.358 -0.244 1.342) 2.724 2.228 ( -1.999 -4.812 -1.466) 5.413 2.332 ( 4.334 -0.421 4.661) 6.378 2.385 ( 1.067 0.122 5.245) 5.354 2.417 ( 0.821 2.649 0.440) 2.808 2.442 ( -0.300 -1.595 1.140) 1.984 2.458 ( 3.449 -1.562 3.914) 5.445 2.536 ( -1.520 0.577 8.368) 8.525 2.664 ( -6.217 0.722 7.546) 9.804 2.703 ( -6.323 -2.745 4.382) 8.168 2.769 ( 6.161 3.281 -0.062) 6.980 2.874 ( -3.645 1.452 4.800) 6.200 3.493 ( 0.284 0.659 0.655) 0.971 3.498 ( -0.173 0.216 0.433) 0.514 3.518 ( 1.172 -0.552 0.754) 1.499 3.542 ( -1.024 -0.568 1.372) 1.803 3.718 ( -0.158 0.269 -1.876) 1.902 3.727 ( -0.998 -0.606 -2.357) 2.630 3.788 ( 1.238 0.406 -0.342) 1.347 3.817 ( -1.616 0.089 1.677) 2.331 3.994 ( 2.406 -0.010 -0.651) 2.493 4.023 ( 3.126 -1.406 -2.539) 4.266 4.040 ( -1.634 -0.083 0.524) 1.718 4.072 ( -1.339 -1.368 -0.221) 1.927 4.442 ( 2.633 -0.506 -4.095) 4.894 4.478 ( 1.076 -0.632 -4.177) 4.360 4.544 ( -0.367 1.226 -4.581) 4.757 4.580 ( -2.269 1.558 -4.239) 5.054 4.999 ( 2.323 5.663 1.096) 6.219 5.033 ( -1.115 3.064 1.257) 3.495 5.118 ( 3.791 -4.258 -1.672) 5.941 5.151 ( 1.915 -5.098 -0.195) 5.449 5.265 ( -2.044 0.635 -1.040) 2.380 5.288 ( -4.520 -0.968 -1.715) 4.930 5.337 ( -2.587 0.348 -3.277) 4.189 5.382 ( -6.024 0.975 -2.573) 6.623 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 0.000 10.118) 10.118 0.511 ( 0.000 0.000 5.862) 5.862 0.589 ( 0.000 0.000 3.899) 3.899 0.691 ( 0.000 0.000 -2.603) 2.603 0.693 ( 0.000 0.000 -0.319) 0.319 0.743 ( 0.000 0.000 6.840) 6.840 0.781 ( 0.000 0.000 -3.191) 3.191 0.840 ( 0.000 0.000 5.152) 5.152 0.873 ( 0.000 0.000 7.028) 7.028 0.933 ( 0.000 0.000 7.565) 7.565 0.949 ( 0.000 0.000 0.024) 0.024 0.963 ( 0.000 0.000 1.930) 1.930 0.982 ( 0.000 0.000 1.764) 1.764 1.032 ( 0.000 0.000 -0.804) 0.804 1.040 ( 0.000 0.000 4.842) 4.842 1.047 ( 0.000 0.000 4.456) 4.456 1.137 ( 0.000 0.000 3.070) 3.070 1.163 ( 0.000 0.000 0.262) 0.262 1.183 ( 0.000 0.000 -3.203) 3.203 1.201 ( 0.000 0.000 1.662) 1.662 1.218 ( 0.000 0.000 2.033) 2.033 1.242 ( 0.000 0.000 5.002) 5.002 1.298 ( 0.000 0.000 -2.198) 2.198 1.322 ( 0.000 0.000 0.969) 0.969 1.345 ( 0.000 0.000 -4.545) 4.545 1.370 ( 0.000 0.000 -0.612) 0.612 1.572 ( 0.000 0.000 -7.596) 7.596 1.627 ( 0.000 0.000 -7.463) 7.463 1.720 ( 0.000 0.000 -1.552) 1.552 1.737 ( 0.000 0.000 13.290) 13.290 1.802 ( 0.000 0.000 2.202) 2.202 1.839 ( 0.000 0.000 2.188) 2.188 1.874 ( 0.000 0.000 2.343) 2.343 1.937 ( 0.000 0.000 -3.413) 3.413 2.123 ( 0.000 0.000 1.964) 1.964 2.126 ( 0.000 0.000 1.144) 1.144 2.154 ( 0.000 0.000 -4.296) 4.296 2.235 ( 0.000 0.000 -4.145) 4.145 2.253 ( 0.000 0.000 -1.897) 1.897 2.330 ( 0.000 0.000 -0.500) 0.500 2.385 ( 0.000 0.000 -7.827) 7.827 2.473 ( 0.000 0.000 -2.416) 2.416 2.506 ( 0.000 0.000 -5.308) 5.308 2.608 ( 0.000 0.000 3.545) 3.545 2.662 ( 0.000 0.000 0.153) 0.153 2.693 ( 0.000 0.000 0.028) 0.028 2.788 ( 0.000 0.000 -1.642) 1.642 2.812 ( 0.000 0.000 -11.739) 11.739 3.501 ( 0.000 0.000 1.509) 1.509 3.533 ( 0.000 0.000 1.002) 1.002 3.535 ( 0.000 0.000 2.019) 2.019 3.618 ( 0.000 0.000 0.053) 0.053 3.656 ( 0.000 0.000 -2.854) 2.854 3.659 ( 0.000 0.000 -3.044) 3.044 3.669 ( 0.000 0.000 -2.249) 2.249 3.689 ( 0.000 0.000 -4.248) 4.248 4.060 ( 0.000 0.000 3.252) 3.252 4.065 ( 0.000 0.000 2.546) 2.546 4.139 ( 0.000 0.000 4.316) 4.316 4.212 ( 0.000 0.000 1.001) 1.001 4.322 ( 0.000 0.000 4.802) 4.802 4.368 ( 0.000 0.000 6.023) 6.023 4.553 ( 0.000 0.000 -0.227) 0.227 4.606 ( 0.000 0.000 -8.593) 8.593 4.856 ( 0.000 0.000 3.316) 3.316 4.985 ( 0.000 0.000 0.090) 0.090 5.223 ( 0.000 0.000 3.349) 3.349 5.334 ( 0.000 0.000 -1.282) 1.282 5.357 ( 0.000 0.000 5.605) 5.605 5.562 ( 0.000 0.000 -3.289) 3.289 5.575 ( 0.000 0.000 2.725) 2.725 5.725 ( 0.000 0.000 -6.380) 6.380 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.700 0.000 6.677) 6.713 0.532 ( 1.693 0.000 7.233) 7.428 0.610 ( 0.407 0.000 3.595) 3.618 0.671 ( -2.570 0.000 4.255) 4.971 0.678 ( 0.159 0.000 -0.861) 0.876 0.733 ( 3.264 0.000 -0.609) 3.320 0.800 ( -1.468 0.000 4.068) 4.325 0.830 ( -3.341 0.000 2.873) 4.406 0.854 ( 2.879 0.000 -0.694) 2.962 0.932 ( -3.158 0.000 2.478) 4.014 0.947 ( -1.796 0.000 2.902) 3.413 0.956 ( 2.078 0.000 4.171) 4.660 0.964 ( 0.344 0.000 1.673) 1.708 1.003 ( -3.110 0.000 0.335) 3.128 1.056 ( 1.352 0.000 5.551) 5.713 1.088 ( 0.166 0.000 -0.406) 0.439 1.103 ( -2.190 0.000 4.076) 4.627 1.106 ( 0.952 0.000 -1.281) 1.596 1.173 ( -2.758 0.000 -1.156) 2.991 1.195 ( 1.024 0.000 -0.300) 1.068 1.217 ( -4.272 0.000 -1.090) 4.409 1.237 ( 0.036 0.000 -4.619) 4.620 1.317 ( 0.420 0.000 0.632) 0.759 1.319 ( -1.184 0.000 -0.830) 1.446 1.339 ( -0.023 0.000 -1.466) 1.466 1.386 ( -0.167 0.000 -3.268) 3.273 1.532 ( -9.339 0.000 9.542) 13.352 1.574 ( 4.719 0.000 -1.867) 5.075 1.692 ( 4.870 0.000 -3.588) 6.049 1.752 ( 3.066 0.000 3.243) 4.463 1.808 ( -0.792 0.000 0.940) 1.229 1.901 ( -3.423 0.000 -5.867) 6.792 1.920 ( 2.642 0.000 -1.369) 2.975 1.960 ( 0.252 0.000 -4.393) 4.400 2.112 ( -2.177 0.000 0.370) 2.209 2.154 ( 0.616 0.000 -0.763) 0.981 2.170 ( -1.256 0.000 -2.353) 2.667 2.210 ( 2.796 0.000 -1.766) 3.307 2.261 ( 1.369 0.000 -1.232) 1.842 2.344 ( 2.836 0.000 2.489) 3.773 2.352 ( 2.175 0.000 0.058) 2.176 2.435 ( 0.015 0.000 -3.987) 3.987 2.574 ( -1.158 0.000 6.166) 6.274 2.587 ( -1.998 0.000 3.968) 4.443 2.620 ( 2.033 0.000 -0.313) 2.057 2.782 ( -0.606 0.000 -2.075) 2.162 2.836 ( 8.939 0.000 -5.698) 10.601 2.849 ( 2.315 0.000 -7.429) 7.781 3.508 ( 0.606 0.000 1.945) 2.038 3.525 ( -0.302 0.000 1.462) 1.493 3.534 ( -0.122 0.000 2.122) 2.125 3.612 ( -0.622 0.000 0.777) 0.995 3.666 ( -0.357 0.000 -2.952) 2.974 3.668 ( 1.422 0.000 -3.158) 3.463 3.687 ( -0.015 0.000 -3.445) 3.445 3.705 ( 3.717 0.000 -4.893) 6.144 4.036 ( -2.176 0.000 4.214) 4.743 4.043 ( -2.157 0.000 2.846) 3.571 4.141 ( 0.022 0.000 3.210) 3.210 4.166 ( -3.283 0.000 1.781) 3.735 4.337 ( 0.652 0.000 2.634) 2.713 4.360 ( -0.610 0.000 4.372) 4.415 4.542 ( -1.243 0.000 -1.544) 1.982 4.582 ( -2.415 0.000 -8.594) 8.927 4.880 ( 2.187 0.000 3.276) 3.939 4.987 ( 0.531 0.000 0.074) 0.536 5.188 ( -3.077 0.000 3.443) 4.618 5.317 ( -1.658 0.000 -1.524) 2.252 5.318 ( -3.479 0.000 4.972) 6.068 5.513 ( -4.357 0.000 -2.972) 5.274 5.527 ( -4.433 0.000 1.256) 4.607 5.630 ( -8.609 0.000 -5.810) 10.386 ======================= Grid point 44 (19/32) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 1.947 0.000 1.820) 2.665 0.567 ( 5.073 0.000 3.885) 6.390 0.601 ( 1.060 0.000 1.551) 1.879 0.684 ( 2.201 0.000 1.372) 2.594 0.703 ( 1.910 0.000 0.517) 1.979 0.767 ( -1.645 0.000 2.991) 3.413 0.767 ( -1.182 0.000 1.422) 1.849 0.826 ( 2.419 0.000 0.819) 2.554 0.866 ( -2.533 0.000 0.394) 2.563 0.888 ( -0.907 0.000 0.633) 1.107 0.923 ( -1.238 0.000 2.603) 2.882 0.933 ( -1.134 0.000 1.388) 1.792 0.973 ( 2.722 0.000 -0.056) 2.723 1.020 ( -3.115 0.000 -0.393) 3.140 1.037 ( 3.534 0.000 -3.369) 4.883 1.043 ( -1.643 0.000 2.295) 2.823 1.091 ( -1.374 0.000 0.007) 1.374 1.110 ( -3.688 0.000 -5.376) 6.519 1.155 ( 1.084 0.000 2.775) 2.979 1.159 ( -1.803 0.000 -4.151) 4.526 1.177 ( 1.143 0.000 -6.446) 6.546 1.206 ( -7.622 0.000 -0.919) 7.677 1.264 ( 1.729 0.000 -0.968) 1.982 1.284 ( -1.243 0.000 -0.279) 1.274 1.339 ( -0.369 0.000 -0.788) 0.870 1.354 ( -3.028 0.000 -4.384) 5.328 1.521 ( 4.421 0.000 4.624) 6.397 1.693 ( 0.896 0.000 4.182) 4.277 1.722 ( -4.636 0.000 -3.503) 5.811 1.781 ( -6.717 0.000 -9.178) 11.373 1.802 ( 0.317 0.000 1.025) 1.073 1.843 ( -1.646 0.000 -0.801) 1.831 1.854 ( 4.608 0.000 1.252) 4.775 1.940 ( 1.667 0.000 -5.086) 5.352 2.091 ( 0.869 0.000 1.849) 2.043 2.140 ( -1.118 0.000 1.700) 2.035 2.170 ( 0.809 0.000 -2.032) 2.187 2.248 ( -0.474 0.000 -4.840) 4.863 2.377 ( -2.909 0.000 -0.236) 2.918 2.384 ( 3.610 0.000 2.022) 4.138 2.404 ( 7.549 0.000 7.475) 10.623 2.533 ( 5.579 0.000 5.084) 7.548 2.555 ( 0.447 0.000 5.393) 5.411 2.573 ( 3.130 0.000 2.345) 3.911 2.662 ( 3.034 0.000 4.863) 5.732 2.758 ( -1.735 0.000 -2.475) 3.022 2.868 ( -0.910 0.000 0.163) 0.924 2.986 ( 4.355 0.000 -2.680) 5.113 3.521 ( 0.613 0.000 3.055) 3.116 3.529 ( 0.712 0.000 1.791) 1.927 3.531 ( -0.101 0.000 2.558) 2.560 3.597 ( -0.834 0.000 1.178) 1.444 3.660 ( -0.062 0.000 -3.712) 3.713 3.688 ( 0.019 0.000 -2.290) 2.290 3.706 ( 2.319 0.000 -2.884) 3.701 3.786 ( 3.523 0.000 -7.017) 7.852 3.985 ( -2.284 0.000 4.449) 5.001 3.992 ( -1.981 0.000 2.221) 2.976 4.104 ( -2.750 0.000 0.742) 2.848 4.125 ( -2.073 0.000 0.516) 2.136 4.340 ( -0.100 0.000 0.096) 0.138 4.356 ( 0.634 0.000 -0.351) 0.725 4.493 ( -3.587 0.000 -4.160) 5.493 4.516 ( -3.511 0.000 -6.948) 7.785 4.935 ( 3.113 0.000 2.893) 4.250 5.020 ( 2.807 0.000 -1.510) 3.187 5.120 ( -3.088 0.000 3.282) 4.506 5.237 ( -3.774 0.000 2.989) 4.815 5.270 ( -2.784 0.000 -1.740) 3.283 5.401 ( -7.117 0.000 -2.629) 7.587 5.410 ( -6.621 0.000 -1.044) 6.703 5.423 ( -9.374 0.000 -4.886) 10.571 ======================= Grid point 45 (20/32) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 3.919 0.000 0.667) 3.976 0.651 ( 3.630 0.000 -0.278) 3.640 0.687 ( 2.791 0.000 -0.151) 2.795 0.707 ( -2.969 0.000 1.487) 3.320 0.737 ( 3.022 0.000 -0.598) 3.081 0.755 ( 1.077 0.000 0.550) 1.210 0.774 ( 3.167 0.000 -0.199) 3.173 0.798 ( -2.470 0.000 -1.729) 3.015 0.825 ( -4.319 0.000 0.616) 4.362 0.850 ( 2.217 0.000 1.993) 2.981 0.869 ( -4.704 0.000 0.948) 4.799 0.926 ( -3.364 0.000 0.063) 3.365 1.009 ( 0.761 0.000 -0.659) 1.007 1.012 ( 2.924 0.000 -0.424) 2.955 1.045 ( -1.483 0.000 -2.941) 3.294 1.065 ( -3.164 0.000 -3.546) 4.752 1.074 ( 2.705 0.000 0.761) 2.810 1.115 ( 1.407 0.000 -2.048) 2.485 1.118 ( 2.222 0.000 -6.053) 6.448 1.151 ( 0.133 0.000 -6.754) 6.756 1.168 ( 2.026 0.000 -1.316) 2.416 1.186 ( 1.255 0.000 -3.664) 3.873 1.259 ( -3.030 0.000 -0.575) 3.084 1.267 ( -4.911 0.000 -5.052) 7.045 1.310 ( 4.056 0.000 -0.661) 4.109 1.377 ( 4.723 0.000 -4.048) 6.220 1.482 ( -12.204 0.000 -6.748) 13.946 1.506 ( -6.756 0.000 -8.878) 11.156 1.686 ( 3.445 0.000 5.664) 6.630 1.772 ( -4.315 0.000 1.981) 4.748 1.778 ( 1.374 0.000 3.682) 3.929 1.800 ( -0.653 0.000 1.901) 2.010 2.023 ( 8.007 0.000 3.163) 8.609 2.034 ( 5.155 0.000 3.028) 5.979 2.103 ( -0.509 0.000 2.463) 2.515 2.111 ( -2.272 0.000 4.118) 4.703 2.194 ( 2.591 0.000 -2.339) 3.491 2.259 ( 1.638 0.000 -4.425) 4.718 2.304 ( -6.645 0.000 -0.563) 6.669 2.311 ( -3.159 0.000 -2.312) 3.915 2.571 ( 1.352 0.000 4.786) 4.973 2.596 ( 5.817 0.000 3.585) 6.833 2.600 ( -1.138 0.000 2.220) 2.494 2.622 ( 4.694 0.000 10.278) 11.299 2.721 ( -0.511 0.000 -0.547) 0.749 2.805 ( -5.069 0.000 6.601) 8.323 2.824 ( 9.748 0.000 5.873) 11.381 2.982 ( -4.708 0.000 2.624) 5.390 3.529 ( 0.171 0.000 3.682) 3.686 3.531 ( 0.008 0.000 3.443) 3.443 3.551 ( 1.304 0.000 1.775) 2.203 3.577 ( -1.161 0.000 1.533) 1.923 3.667 ( 0.711 0.000 -3.056) 3.138 3.682 ( -0.640 0.000 -2.087) 2.183 3.761 ( 2.956 0.000 -2.317) 3.756 3.813 ( -1.347 0.000 -4.020) 4.240 3.979 ( 2.294 0.000 -0.521) 2.352 3.991 ( 1.910 0.000 0.109) 1.913 4.047 ( -2.958 0.000 -0.092) 2.960 4.055 ( -4.293 0.000 -2.443) 4.940 4.349 ( 1.457 0.000 -3.251) 3.562 4.393 ( 2.704 0.000 -4.577) 5.316 4.409 ( -4.093 0.000 -5.333) 6.722 4.452 ( -2.899 0.000 -5.585) 6.292 5.004 ( 3.390 0.000 2.918) 4.473 5.065 ( -2.611 0.000 3.149) 4.090 5.095 ( 4.337 0.000 -2.675) 5.096 5.196 ( -5.317 0.000 -2.969) 6.089 5.199 ( 0.878 0.000 -0.062) 0.880 5.262 ( -1.984 0.000 -1.813) 2.688 5.275 ( -5.926 0.000 -1.810) 6.196 5.300 ( -4.472 0.000 -3.697) 5.802 ======================= Grid point 49 (21/32) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 1.299 5.438) 5.591 0.540 ( 0.000 0.698 7.030) 7.064 0.608 ( 0.000 3.346 6.369) 7.195 0.673 ( 0.000 -2.394 2.945) 3.795 0.703 ( 0.000 0.988 -0.482) 1.099 0.726 ( 0.000 -1.503 3.049) 3.399 0.818 ( 0.000 2.935 -1.893) 3.493 0.841 ( 0.000 0.351 3.630) 3.647 0.868 ( 0.000 -0.604 4.279) 4.321 0.891 ( 0.000 -3.443 2.670) 4.357 0.965 ( 0.000 1.523 0.677) 1.666 0.968 ( 0.000 2.347 5.560) 6.035 0.992 ( 0.000 0.707 3.527) 3.597 1.017 ( 0.000 -2.074 4.049) 4.549 1.020 ( 0.000 -0.153 2.649) 2.653 1.088 ( 0.000 -5.033 4.400) 6.685 1.106 ( 0.000 4.930 1.926) 5.293 1.169 ( 0.000 -2.178 3.726) 4.316 1.178 ( 0.000 1.076 0.306) 1.119 1.209 ( 0.000 -1.376 0.385) 1.429 1.266 ( 0.000 5.250 -2.746) 5.924 1.272 ( 0.000 1.884 2.253) 2.937 1.329 ( 0.000 1.814 1.159) 2.153 1.339 ( 0.000 3.074 -1.651) 3.489 1.364 ( 0.000 -1.440 -1.488) 2.071 1.380 ( 0.000 6.044 -6.313) 8.740 1.462 ( 0.000 -8.295 -4.966) 9.669 1.547 ( 0.000 -9.723 -7.207) 12.103 1.656 ( 0.000 -3.671 5.022) 6.220 1.681 ( 0.000 -4.221 10.080) 10.928 1.768 ( 0.000 2.189 3.491) 4.121 1.799 ( 0.000 -0.886 3.107) 3.231 2.021 ( 0.000 7.012 -6.507) 9.566 2.075 ( 0.000 9.313 -2.080) 9.542 2.125 ( 0.000 -2.328 -3.936) 4.573 2.133 ( 0.000 -1.512 -0.466) 1.582 2.139 ( 0.000 2.130 0.709) 2.245 2.213 ( 0.000 -1.726 -5.762) 6.015 2.243 ( 0.000 -0.763 -1.586) 1.760 2.272 ( 0.000 -5.087 -0.743) 5.141 2.422 ( 0.000 3.646 -3.366) 4.962 2.475 ( 0.000 -0.855 -2.136) 2.301 2.548 ( 0.000 3.885 -2.637) 4.695 2.585 ( 0.000 -1.190 4.168) 4.335 2.629 ( 0.000 -2.584 0.872) 2.727 2.648 ( 0.000 -4.085 -2.233) 4.656 2.809 ( 0.000 1.412 -4.647) 4.857 2.819 ( 0.000 0.247 -8.951) 8.954 3.513 ( 0.000 1.063 1.720) 2.021 3.529 ( 0.000 -0.651 1.950) 2.056 3.551 ( 0.000 1.868 1.342) 2.300 3.590 ( 0.000 -2.254 1.241) 2.573 3.652 ( 0.000 0.042 -2.815) 2.815 3.655 ( 0.000 -0.305 -2.983) 2.998 3.688 ( 0.000 0.809 -3.696) 3.783 3.692 ( 0.000 0.195 -4.264) 4.269 4.076 ( 0.000 1.988 3.831) 4.316 4.104 ( 0.000 3.551 1.901) 4.028 4.118 ( 0.000 -2.134 4.327) 4.825 4.174 ( 0.000 -3.649 1.422) 3.917 4.329 ( 0.000 0.757 4.664) 4.725 4.350 ( 0.000 -1.437 5.018) 5.220 4.563 ( 0.000 1.037 -3.010) 3.183 4.589 ( 0.000 -1.594 -6.905) 7.086 4.934 ( 0.000 8.256 4.950) 9.626 5.057 ( 0.000 6.871 0.944) 6.935 5.117 ( 0.000 -10.594 4.904) 11.674 5.190 ( 0.000 -7.248 2.588) 7.696 5.471 ( 0.000 5.059 2.113) 5.482 5.545 ( 0.000 -3.110 2.636) 4.077 5.627 ( 0.000 5.251 -5.737) 7.777 5.702 ( 0.000 -2.701 -6.656) 7.183 ======================= Grid point 50 (22/32) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.799 0.877 5.385) 5.514 0.565 ( 0.973 1.664 5.062) 5.417 0.610 ( -0.247 0.422 5.424) 5.446 0.647 ( -1.481 -1.713 1.952) 2.990 0.712 ( -0.510 2.568 1.916) 3.244 0.740 ( 2.501 0.135 0.011) 2.504 0.795 ( -1.942 0.378 2.731) 3.372 0.829 ( -1.600 -0.340 2.330) 2.847 0.840 ( 1.348 -1.432 3.065) 3.642 0.903 ( -0.768 -1.011 2.841) 3.112 0.957 ( -1.453 0.273 2.471) 2.879 0.967 ( -3.170 -0.175 2.378) 3.966 0.978 ( 2.035 1.383 1.709) 2.996 1.032 ( 1.019 3.678 1.643) 4.155 1.055 ( 1.742 -1.368 1.237) 2.537 1.085 ( -1.181 1.245 2.175) 2.771 1.109 ( -0.272 -3.020 0.662) 3.104 1.136 ( 1.304 1.763 2.244) 3.138 1.185 ( -0.609 3.629 1.667) 4.039 1.199 ( -4.252 0.029 0.420) 4.273 1.211 ( -3.639 -0.192 -0.493) 3.678 1.245 ( 1.715 0.809 -1.687) 2.538 1.303 ( -2.965 0.305 -2.291) 3.760 1.326 ( -2.281 -0.960 -2.991) 3.882 1.361 ( 0.290 2.490 -2.983) 3.897 1.394 ( -1.434 -0.918 -4.506) 4.817 1.450 ( -2.309 -7.779 3.956) 9.027 1.478 ( 0.275 -4.220 0.892) 4.322 1.646 ( 3.448 -1.240 -4.348) 5.686 1.751 ( 2.541 -1.254 1.847) 3.383 1.846 ( 3.904 0.537 7.139) 8.154 1.918 ( 5.155 0.207 0.888) 5.235 1.963 ( -3.706 4.755 -5.863) 8.410 1.998 ( -4.725 2.503 -7.055) 8.852 2.117 ( -0.976 0.486 1.832) 2.131 2.151 ( -0.042 -0.262 -3.673) 3.682 2.162 ( 0.160 -0.920 -2.303) 2.485 2.185 ( 2.493 -1.563 1.060) 3.127 2.279 ( 1.392 1.010 -0.730) 1.868 2.348 ( 5.616 0.042 -1.170) 5.737 2.370 ( -1.201 2.400 1.084) 2.894 2.431 ( -4.192 -1.869 -0.403) 4.607 2.521 ( 0.010 -1.751 1.296) 2.179 2.593 ( 0.854 -0.864 3.713) 3.907 2.615 ( 2.554 -0.209 0.295) 2.579 2.801 ( 0.785 1.397 -1.801) 2.411 2.823 ( 4.099 -0.915 -5.090) 6.599 2.857 ( 5.699 0.403 -6.486) 8.643 3.516 ( 0.307 0.733 1.938) 2.095 3.529 ( -0.120 -0.321 2.140) 2.167 3.534 ( -0.617 0.533 1.828) 2.002 3.602 ( 0.129 -0.764 1.430) 1.626 3.661 ( 0.266 -0.127 -2.878) 2.893 3.669 ( 0.899 -0.344 -3.606) 3.732 3.679 ( 0.299 -0.025 -4.058) 4.069 3.717 ( 2.445 0.515 -4.863) 5.467 4.048 ( -2.269 1.092 4.750) 5.376 4.064 ( -3.400 1.539 3.263) 4.957 4.125 ( 0.030 -1.214 2.716) 2.975 4.146 ( -2.082 -1.676 1.031) 2.865 4.331 ( -0.291 -0.371 3.920) 3.948 4.359 ( 0.727 -0.016 2.825) 2.917 4.544 ( -1.612 0.207 -4.925) 5.186 4.582 ( -1.196 -0.090 -6.061) 6.178 4.950 ( 1.497 6.984 4.272) 8.322 5.040 ( -0.976 4.972 1.621) 5.320 5.116 ( -0.628 -7.246 3.130) 7.919 5.168 ( -1.689 -7.329 2.536) 7.937 5.428 ( -3.966 4.180 1.596) 5.979 5.480 ( -5.497 -2.037 1.193) 5.983 5.564 ( -6.095 1.488 -4.699) 7.839 5.628 ( -6.541 -0.069 -5.737) 8.701 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 3.535 0.379 2.294) 4.231 0.583 ( 1.992 1.205 1.207) 2.623 0.608 ( 1.232 0.520 3.042) 3.323 0.647 ( 1.366 -2.678 0.270) 3.019 0.718 ( 1.479 1.482 1.757) 2.733 0.754 ( -0.858 0.156 1.731) 1.938 0.778 ( 0.341 -1.509 2.331) 2.798 0.832 ( 0.202 1.058 1.809) 2.105 0.861 ( -0.688 -0.541 2.009) 2.191 0.887 ( -2.115 -1.013 1.896) 3.016 0.897 ( -1.424 0.748 -1.919) 2.504 0.938 ( 0.223 -0.910 -0.068) 0.939 0.997 ( -0.750 1.150 2.629) 2.966 1.023 ( -1.794 0.615 2.513) 3.148 1.039 ( 0.044 1.109 -4.543) 4.677 1.072 ( -4.624 0.286 -1.578) 4.894 1.096 ( -1.946 -1.724 -1.843) 3.187 1.126 ( 1.368 0.878 -2.946) 3.364 1.159 ( 2.143 3.143 -1.831) 4.222 1.188 ( -1.486 2.835 -0.933) 3.334 1.191 ( 0.607 3.868 -4.006) 5.602 1.215 ( -1.620 -0.833 1.049) 2.102 1.281 ( 1.240 1.863 -2.094) 3.064 1.307 ( -1.316 -3.289 -1.551) 3.867 1.322 ( -2.654 3.108 0.691) 4.145 1.358 ( -2.000 -0.634 -2.347) 3.148 1.449 ( 2.740 -4.830 0.234) 5.558 1.517 ( 0.308 -9.927 1.571) 10.056 1.717 ( 1.535 -0.433 -1.847) 2.440 1.758 ( -3.415 -2.472 -3.516) 5.490 1.806 ( -4.047 0.552 -3.305) 5.254 1.864 ( -0.886 0.851 -4.286) 4.458 1.980 ( 2.764 4.253 0.594) 5.107 2.000 ( -0.314 7.935 1.973) 8.183 2.090 ( -0.455 -0.876 2.221) 2.430 2.143 ( -0.665 0.342 0.578) 0.945 2.156 ( 0.092 -0.930 -2.190) 2.381 2.243 ( -1.267 -1.773 -0.568) 2.252 2.318 ( 1.141 -3.172 -3.549) 4.895 2.369 ( 4.243 -0.941 4.709) 6.408 2.398 ( 0.212 -0.803 0.235) 0.863 2.491 ( 8.029 -1.324 10.242) 13.082 2.590 ( -0.105 1.342 5.944) 6.095 2.603 ( 6.298 1.345 -0.752) 6.484 2.665 ( 2.485 0.359 4.216) 4.907 2.792 ( -1.213 2.779 -1.327) 3.310 2.850 ( -0.295 -1.811 -0.629) 1.940 2.983 ( 3.451 -0.191 -2.057) 4.023 3.525 ( 0.495 0.210 2.756) 2.807 3.529 ( 0.314 0.121 2.439) 2.462 3.532 ( 0.157 -0.022 2.323) 2.329 3.594 ( -0.766 -0.254 1.520) 1.721 3.658 ( -0.088 -0.154 -3.561) 3.566 3.677 ( -0.051 -0.658 -2.854) 2.929 3.709 ( 2.333 0.147 -3.157) 3.928 3.787 ( 3.563 -0.007 -6.873) 7.742 3.995 ( -2.425 0.493 3.303) 4.127 3.997 ( -2.491 0.617 4.353) 5.053 4.098 ( -2.261 -0.356 0.500) 2.342 4.109 ( -2.098 -1.196 0.155) 2.420 4.327 ( 0.512 -0.624 -0.484) 0.941 4.366 ( -0.130 0.408 0.225) 0.483 4.502 ( -2.477 0.710 -5.900) 6.438 4.523 ( -4.303 0.398 -6.288) 7.630 4.992 ( 2.563 5.234 2.812) 6.471 5.038 ( 0.919 2.150 0.620) 2.419 5.089 ( -1.373 -2.816 1.966) 3.699 5.141 ( -0.922 -6.497 1.599) 6.755 5.328 ( -5.193 2.672 0.304) 5.848 5.361 ( -5.593 -1.865 -1.093) 5.996 5.398 ( -8.995 -0.686 -3.770) 9.778 5.469 ( -8.436 1.796 -4.312) 9.643 ======================= Grid point 52 (24/32) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 2.834 0.331 0.755) 2.951 0.639 ( 2.201 -0.929 -0.018) 2.389 0.690 ( 4.412 0.364 -0.636) 4.472 0.700 ( 3.054 -0.853 -1.531) 3.521 0.734 ( -1.212 1.290 2.041) 2.701 0.745 ( 0.767 -0.741 -0.022) 1.067 0.801 ( 0.982 1.392 0.389) 1.747 0.812 ( -2.593 -2.722 -0.964) 3.880 0.817 ( -3.168 0.176 0.045) 3.174 0.839 ( 1.210 0.577 0.771) 1.546 0.866 ( -1.554 1.517 -0.146) 2.177 0.923 ( -4.046 -0.943 1.543) 4.432 0.978 ( 0.626 -1.335 -0.902) 1.728 0.995 ( -0.779 -1.376 -0.967) 1.853 1.038 ( 1.649 -0.302 -2.119) 2.702 1.057 ( 2.651 -0.528 -5.695) 6.304 1.091 ( -0.684 0.041 -3.509) 3.575 1.129 ( -2.618 1.635 -2.014) 3.686 1.140 ( -0.263 0.274 -7.810) 7.820 1.181 ( 1.149 3.590 -3.133) 4.901 1.189 ( -2.448 1.730 -1.127) 3.203 1.226 ( 1.107 1.852 -2.467) 3.278 1.256 ( -1.505 0.532 -0.569) 1.695 1.290 ( -1.835 1.334 -3.648) 4.296 1.316 ( 2.560 0.892 0.004) 2.711 1.355 ( 0.540 -2.699 -2.959) 4.041 1.441 ( -0.852 -1.925 -0.538) 2.173 1.498 ( -4.061 -1.395 -7.767) 8.875 1.669 ( 1.422 -1.240 4.239) 4.640 1.724 ( -2.358 -1.113 0.930) 2.769 1.802 ( 1.377 0.652 1.098) 1.878 1.847 ( -2.209 1.605 -2.222) 3.521 2.004 ( 2.910 1.441 4.123) 5.248 2.056 ( 0.917 -0.499 2.669) 2.866 2.083 ( 1.577 -0.916 4.145) 4.528 2.134 ( -0.616 1.143 2.599) 2.905 2.157 ( 0.258 -1.801 -1.689) 2.482 2.192 ( -3.236 -4.255 -0.858) 5.414 2.325 ( 0.741 1.746 -4.705) 5.073 2.349 ( -1.744 0.991 -4.032) 4.503 2.515 ( 4.575 -2.668 6.834) 8.646 2.564 ( -1.471 0.068 7.318) 7.465 2.660 ( 6.764 2.337 8.661) 11.235 2.679 ( 3.321 2.023 4.356) 5.839 2.743 ( -2.460 2.141 0.006) 3.261 2.786 ( -0.051 -1.843 4.695) 5.044 2.830 ( 4.263 0.696 4.752) 6.422 2.967 ( -4.823 -1.170 1.732) 5.256 3.531 ( 0.196 0.160 3.581) 3.590 3.533 ( 0.052 0.175 3.381) 3.386 3.548 ( 1.201 -0.208 2.114) 2.440 3.574 ( -1.195 -0.262 1.818) 2.191 3.662 ( 0.457 -0.326 -3.098) 3.149 3.672 ( -0.422 -0.650 -2.632) 2.744 3.767 ( 3.203 0.372 -2.197) 3.902 3.822 ( -1.075 0.557 -3.707) 3.900 3.976 ( 1.577 -0.125 0.235) 1.599 3.989 ( 1.691 -0.178 0.040) 1.701 4.045 ( -3.744 -0.605 -2.103) 4.336 4.046 ( -2.912 -0.095 -0.180) 2.919 4.354 ( 1.206 0.519 -3.522) 3.759 4.370 ( 0.740 -1.256 -3.913) 4.176 4.429 ( -2.410 0.867 -5.897) 6.429 4.457 ( -2.731 0.381 -6.281) 6.859 5.041 ( 1.742 3.183 2.285) 4.288 5.066 ( -0.245 0.424 1.255) 1.347 5.087 ( 2.807 -0.546 -0.747) 2.956 5.137 ( 0.249 -3.899 -0.901) 4.010 5.227 ( -3.996 0.758 -1.869) 4.476 5.253 ( -3.216 -0.293 -0.767) 3.319 5.279 ( -2.657 -0.102 -2.456) 3.619 5.308 ( -6.225 0.593 -3.715) 7.274 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 0.000 -4.245) 4.245 0.615 ( 0.000 0.000 4.245) 4.245 0.647 ( 0.000 0.000 -0.721) 0.721 0.647 ( 0.000 0.000 0.721) 0.721 0.697 ( 0.000 0.000 -4.504) 4.504 0.697 ( 0.000 0.000 4.504) 4.504 0.864 ( 0.000 0.000 -3.749) 3.749 0.864 ( 0.000 0.000 3.749) 3.749 0.956 ( 0.000 0.000 -4.691) 4.691 0.956 ( 0.000 0.000 4.691) 4.691 0.990 ( 0.000 0.000 -1.393) 1.393 0.990 ( 0.000 0.000 1.393) 1.393 1.008 ( 0.000 0.000 -1.417) 1.417 1.008 ( 0.000 0.000 1.417) 1.417 1.098 ( 0.000 0.000 -0.606) 0.606 1.098 ( 0.000 0.000 0.606) 0.606 1.144 ( 0.000 0.000 -6.369) 6.369 1.144 ( 0.000 0.000 6.369) 6.369 1.233 ( 0.000 0.000 -6.264) 6.264 1.233 ( 0.000 0.000 6.264) 6.264 1.258 ( 0.000 0.000 -1.733) 1.733 1.258 ( 0.000 0.000 1.733) 1.733 1.312 ( 0.000 0.000 -9.623) 9.623 1.312 ( 0.000 0.000 9.623) 9.623 1.322 ( 0.000 0.000 -1.651) 1.651 1.322 ( 0.000 0.000 1.651) 1.651 1.486 ( 0.000 0.000 -4.290) 4.290 1.486 ( 0.000 0.000 4.290) 4.290 1.775 ( 0.000 0.000 -6.366) 6.366 1.775 ( 0.000 0.000 6.366) 6.366 1.901 ( 0.000 0.000 -2.662) 2.662 1.901 ( 0.000 0.000 2.662) 2.662 1.948 ( 0.000 0.000 -4.995) 4.995 1.948 ( 0.000 0.000 4.995) 4.995 2.069 ( 0.000 0.000 -6.217) 6.217 2.069 ( 0.000 0.000 6.217) 6.217 2.195 ( 0.000 0.000 -4.124) 4.124 2.195 ( 0.000 0.000 4.124) 4.124 2.210 ( 0.000 0.000 -6.445) 6.445 2.210 ( 0.000 0.000 6.445) 6.445 2.378 ( 0.000 0.000 -4.152) 4.152 2.378 ( 0.000 0.000 4.152) 4.152 2.563 ( 0.000 0.000 -9.849) 9.849 2.563 ( 0.000 0.000 9.849) 9.849 2.671 ( 0.000 0.000 -1.799) 1.799 2.671 ( 0.000 0.000 1.799) 1.799 2.733 ( 0.000 0.000 -3.546) 3.546 2.733 ( 0.000 0.000 3.546) 3.546 3.534 ( 0.000 0.000 -1.155) 1.155 3.534 ( 0.000 0.000 1.155) 1.155 3.585 ( 0.000 0.000 -2.621) 2.621 3.585 ( 0.000 0.000 2.621) 2.621 3.632 ( 0.000 0.000 -0.909) 0.909 3.632 ( 0.000 0.000 0.909) 0.909 3.637 ( 0.000 0.000 -0.802) 0.802 3.637 ( 0.000 0.000 0.802) 0.802 4.094 ( 0.000 0.000 -0.020) 0.020 4.094 ( 0.000 0.000 0.020) 0.020 4.201 ( 0.000 0.000 -1.770) 1.770 4.201 ( 0.000 0.000 1.770) 1.770 4.440 ( 0.000 0.000 -6.580) 6.580 4.440 ( 0.000 0.000 6.580) 6.580 4.491 ( 0.000 0.000 -4.860) 4.860 4.491 ( 0.000 0.000 4.860) 4.860 4.945 ( 0.000 0.000 -3.790) 3.790 4.945 ( 0.000 0.000 3.790) 3.790 5.291 ( 0.000 0.000 -2.763) 2.763 5.291 ( 0.000 0.000 2.763) 2.763 5.473 ( 0.000 0.000 -5.002) 5.002 5.473 ( 0.000 0.000 5.002) 5.002 5.628 ( 0.000 0.000 -2.904) 2.904 5.628 ( 0.000 0.000 2.904) 2.904 ======================= Grid point 65 (26/32) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -1.096 0.000 -1.947) 2.235 0.599 ( -1.096 0.000 1.947) 2.235 0.660 ( 0.865 0.000 -1.080) 1.383 0.660 ( 0.865 0.000 1.080) 1.383 0.722 ( 1.940 0.000 -0.323) 1.967 0.722 ( 1.940 0.000 0.323) 1.967 0.841 ( -0.465 0.000 -0.488) 0.674 0.841 ( -0.465 0.000 0.488) 0.674 0.919 ( -2.759 0.000 -5.851) 6.469 0.919 ( -2.759 0.000 5.851) 6.469 0.967 ( -2.294 0.000 -0.288) 2.312 0.967 ( -2.294 0.000 0.288) 2.312 1.014 ( -0.293 0.000 -4.030) 4.040 1.014 ( -0.293 0.000 4.030) 4.040 1.086 ( -2.110 0.000 -3.659) 4.224 1.086 ( -2.110 0.000 3.659) 4.224 1.117 ( -2.814 0.000 -3.445) 4.448 1.117 ( -2.814 0.000 3.445) 4.448 1.196 ( -2.097 0.000 -1.083) 2.360 1.196 ( -2.097 0.000 1.083) 2.360 1.222 ( -1.345 0.000 -0.352) 1.390 1.222 ( -1.345 0.000 0.352) 1.390 1.287 ( 0.346 0.000 -1.127) 1.179 1.287 ( 0.346 0.000 1.127) 1.179 1.353 ( -2.768 0.000 -0.488) 2.810 1.353 ( -2.768 0.000 0.488) 2.810 1.598 ( 9.618 0.000 -4.853) 10.774 1.598 ( 9.618 0.000 4.853) 10.774 1.716 ( -1.352 0.000 -3.591) 3.837 1.716 ( -1.352 0.000 3.591) 3.837 1.813 ( -8.247 0.000 -3.507) 8.962 1.813 ( -8.247 0.000 3.507) 8.962 1.906 ( -3.344 0.000 -0.973) 3.483 1.906 ( -3.344 0.000 0.973) 3.483 2.103 ( 1.354 0.000 -2.522) 2.863 2.103 ( 1.354 0.000 2.522) 2.863 2.173 ( -1.033 0.000 -3.942) 4.076 2.173 ( -1.033 0.000 3.942) 4.076 2.318 ( 9.305 0.000 -5.766) 10.946 2.318 ( 9.305 0.000 5.766) 10.946 2.401 ( 2.498 0.000 -2.148) 3.294 2.401 ( 2.498 0.000 2.148) 3.294 2.652 ( 0.471 0.000 -0.032) 0.472 2.652 ( 0.471 0.000 0.032) 0.472 2.689 ( 5.340 0.000 -6.081) 8.093 2.689 ( 5.340 0.000 6.081) 8.093 2.737 ( 2.243 0.000 -0.115) 2.246 2.737 ( 2.243 0.000 0.115) 2.246 3.543 ( 0.890 0.000 -0.489) 1.016 3.543 ( 0.890 0.000 0.489) 1.016 3.595 ( 0.846 0.000 -3.481) 3.583 3.595 ( 0.846 0.000 3.481) 3.583 3.626 ( -0.456 0.000 -0.403) 0.609 3.626 ( -0.456 0.000 0.403) 0.609 3.646 ( 0.813 0.000 -0.319) 0.874 3.646 ( 0.813 0.000 0.319) 0.874 4.078 ( -1.557 0.000 -0.093) 1.560 4.078 ( -1.557 0.000 0.093) 1.560 4.180 ( -2.226 0.000 -0.504) 2.282 4.180 ( -2.226 0.000 0.504) 2.282 4.419 ( -1.766 0.000 -5.269) 5.557 4.419 ( -1.766 0.000 5.269) 5.557 4.470 ( -2.146 0.000 -4.399) 4.895 4.470 ( -2.146 0.000 4.399) 4.895 4.957 ( 1.055 0.000 -3.021) 3.200 4.957 ( 1.055 0.000 3.021) 3.200 5.265 ( -2.389 0.000 -3.341) 4.108 5.265 ( -2.389 0.000 3.341) 4.108 5.427 ( -4.231 0.000 -4.891) 6.467 5.427 ( -4.231 0.000 4.891) 6.467 5.550 ( -7.014 0.000 -1.713) 7.220 5.550 ( -7.014 0.000 1.713) 7.220 ======================= Grid point 67 (27/32) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.931 0.000 -0.381) 1.006 0.592 ( 0.931 0.000 0.381) 1.006 0.680 ( 1.198 0.000 -2.666) 2.922 0.680 ( 1.198 0.000 2.666) 2.922 0.754 ( 1.519 0.000 -3.722) 4.020 0.754 ( 1.519 0.000 3.722) 4.020 0.835 ( -3.016 0.000 -2.373) 3.838 0.835 ( -3.016 0.000 2.373) 3.838 0.907 ( 2.169 0.000 -3.183) 3.851 0.907 ( 2.169 0.000 3.183) 3.851 0.927 ( 0.162 0.000 -1.925) 1.932 0.927 ( 0.162 0.000 1.925) 1.932 0.986 ( -4.879 0.000 -2.227) 5.364 0.986 ( -4.879 0.000 2.227) 5.364 0.990 ( -3.001 0.000 -0.426) 3.031 0.990 ( -3.001 0.000 0.426) 3.031 1.069 ( -1.643 0.000 -2.488) 2.982 1.069 ( -1.643 0.000 2.488) 2.982 1.150 ( -2.573 0.000 -1.347) 2.905 1.150 ( -2.573 0.000 1.347) 2.905 1.208 ( -5.957 0.000 -1.166) 6.070 1.208 ( -5.957 0.000 1.166) 6.070 1.240 ( 0.719 0.000 -0.071) 0.723 1.240 ( 0.719 0.000 0.071) 0.723 1.312 ( 0.155 0.000 -1.562) 1.569 1.312 ( 0.155 0.000 1.562) 1.569 1.588 ( -10.339 0.000 -4.715) 11.364 1.588 ( -10.339 0.000 4.715) 11.364 1.757 ( 2.062 0.000 -4.197) 4.676 1.757 ( 2.062 0.000 4.197) 4.676 1.840 ( 9.371 0.000 -4.872) 10.562 1.840 ( 9.371 0.000 4.872) 10.562 1.849 ( 1.066 0.000 -0.820) 1.345 1.849 ( 1.066 0.000 0.820) 1.345 2.128 ( 1.255 0.000 -1.425) 1.899 2.128 ( 1.255 0.000 1.425) 1.899 2.163 ( -0.146 0.000 -2.584) 2.588 2.163 ( -0.146 0.000 2.584) 2.588 2.384 ( -2.123 0.000 -0.583) 2.201 2.384 ( -2.123 0.000 0.583) 2.201 2.533 ( 6.882 0.000 -2.945) 7.485 2.533 ( 6.882 0.000 2.945) 7.485 2.663 ( 1.110 0.000 -2.831) 3.040 2.663 ( 1.110 0.000 2.831) 3.040 2.724 ( 2.913 0.000 -2.330) 3.730 2.724 ( 2.913 0.000 2.330) 3.730 2.875 ( 6.282 0.000 -3.068) 6.991 2.875 ( 6.282 0.000 3.068) 6.991 3.568 ( 1.485 0.000 -1.025) 1.804 3.568 ( 1.485 0.000 1.025) 1.804 3.616 ( 0.293 0.000 -1.584) 1.611 3.616 ( 0.293 0.000 1.584) 1.611 3.620 ( 0.927 0.000 -3.494) 3.615 3.620 ( 0.927 0.000 3.494) 3.615 3.668 ( 1.130 0.000 -2.087) 2.374 3.668 ( 1.130 0.000 2.087) 2.374 4.033 ( -2.709 0.000 -0.592) 2.773 4.033 ( -2.709 0.000 0.592) 2.773 4.113 ( -4.009 0.000 -0.612) 4.055 4.113 ( -4.009 0.000 0.612) 4.055 4.380 ( -2.082 0.000 -1.974) 2.869 4.380 ( -2.082 0.000 1.974) 2.869 4.407 ( -3.544 0.000 -1.594) 3.886 4.407 ( -3.544 0.000 1.594) 3.886 4.988 ( 2.106 0.000 -1.895) 2.833 4.988 ( 2.106 0.000 1.895) 2.833 5.204 ( -3.288 0.000 -4.091) 5.248 5.204 ( -3.288 0.000 4.091) 5.248 5.317 ( -5.901 0.000 -4.470) 7.403 5.317 ( -5.901 0.000 4.470) 7.403 5.384 ( -8.077 0.000 -0.700) 8.108 5.384 ( -8.077 0.000 0.700) 8.108 ======================= Grid point 69 (28/32) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 3.957 0.000 -0.868) 4.051 0.645 ( 3.957 0.000 0.868) 4.051 0.710 ( 0.704 0.000 -1.263) 1.446 0.710 ( 0.704 0.000 1.263) 1.446 0.752 ( -2.125 0.000 -1.433) 2.563 0.752 ( -2.125 0.000 1.433) 2.563 0.794 ( -0.665 0.000 -0.221) 0.701 0.794 ( -0.665 0.000 0.221) 0.701 0.855 ( -2.446 0.000 -2.722) 3.660 0.855 ( -2.446 0.000 2.722) 3.660 0.899 ( -3.349 0.000 -3.220) 4.646 0.899 ( -3.349 0.000 3.220) 4.646 0.955 ( 2.021 0.000 -2.161) 2.959 0.955 ( 2.021 0.000 2.161) 2.959 1.006 ( -1.068 0.000 -0.297) 1.108 1.006 ( -1.068 0.000 0.297) 1.108 1.061 ( 1.019 0.000 -0.811) 1.303 1.061 ( 1.019 0.000 0.811) 1.303 1.085 ( -1.581 0.000 -0.906) 1.822 1.085 ( -1.581 0.000 0.906) 1.822 1.160 ( 2.546 0.000 -0.025) 2.546 1.160 ( 2.546 0.000 0.025) 2.546 1.241 ( -2.074 0.000 -1.651) 2.651 1.241 ( -2.074 0.000 1.651) 2.651 1.325 ( 1.267 0.000 -1.732) 2.146 1.325 ( 1.267 0.000 1.732) 2.146 1.400 ( -7.125 0.000 -0.165) 7.127 1.400 ( -7.125 0.000 0.165) 7.127 1.787 ( 0.948 0.000 -3.048) 3.192 1.787 ( 0.948 0.000 3.048) 3.192 1.808 ( -1.338 0.000 -0.782) 1.550 1.808 ( -1.338 0.000 0.782) 1.550 2.095 ( 10.906 0.000 -0.633) 10.924 2.095 ( 10.906 0.000 0.633) 10.924 2.149 ( 0.711 0.000 -0.851) 1.109 2.149 ( 0.711 0.000 0.851) 1.109 2.161 ( 0.047 0.000 -2.901) 2.902 2.161 ( 0.047 0.000 2.901) 2.902 2.286 ( -7.080 0.000 -0.429) 7.093 2.286 ( -7.080 0.000 0.429) 7.093 2.619 ( 2.613 0.000 -0.162) 2.618 2.619 ( 2.613 0.000 0.162) 2.618 2.658 ( -1.235 0.000 -3.174) 3.406 2.658 ( -1.235 0.000 3.174) 3.406 2.849 ( 6.703 0.000 -4.966) 8.342 2.849 ( 6.703 0.000 4.966) 8.342 2.934 ( -0.877 0.000 -5.412) 5.483 2.934 ( -0.877 0.000 5.412) 5.483 3.597 ( 1.123 0.000 -1.819) 2.137 3.597 ( 1.123 0.000 1.819) 2.137 3.611 ( -0.387 0.000 -0.873) 0.955 3.611 ( -0.387 0.000 0.873) 0.955 3.657 ( 1.946 0.000 -6.830) 7.102 3.657 ( 1.946 0.000 6.830) 7.102 3.681 ( -0.139 0.000 -5.221) 5.223 3.681 ( -0.139 0.000 5.221) 5.223 3.993 ( -0.292 0.000 -0.041) 0.295 3.993 ( -0.292 0.000 0.041) 0.295 4.032 ( -3.535 0.000 -0.970) 3.666 4.032 ( -3.535 0.000 0.970) 3.666 4.338 ( -1.161 0.000 -0.019) 1.161 4.338 ( -1.161 0.000 0.019) 1.161 4.350 ( -1.958 0.000 -2.834) 3.444 4.350 ( -1.958 0.000 2.834) 3.444 5.050 ( 4.004 0.000 -1.741) 4.366 5.050 ( 4.004 0.000 1.741) 4.366 5.134 ( -3.713 0.000 -3.060) 4.811 5.134 ( -3.713 0.000 3.060) 4.811 5.225 ( -2.193 0.000 -2.491) 3.319 5.225 ( -2.193 0.000 2.491) 3.319 5.249 ( -4.517 0.000 -0.315) 4.528 5.249 ( -4.517 0.000 0.315) 4.528 ======================= Grid point 77 (29/32) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 0.706 -3.961) 4.024 0.621 ( 0.000 0.706 3.961) 4.024 0.637 ( 0.000 -0.904 -3.015) 3.147 0.637 ( 0.000 -0.904 3.015) 3.147 0.760 ( 0.000 5.633 -4.514) 7.219 0.760 ( 0.000 5.633 4.514) 7.219 0.843 ( 0.000 -2.728 -4.010) 4.850 0.843 ( 0.000 -2.728 4.010) 4.850 0.941 ( 0.000 -1.356 -2.777) 3.090 0.941 ( 0.000 -1.356 2.777) 3.090 0.942 ( 0.000 -1.051 -3.835) 3.977 0.942 ( 0.000 -1.051 3.835) 3.977 1.092 ( 0.000 3.425 -4.825) 5.917 1.092 ( 0.000 3.425 4.825) 5.917 1.133 ( 0.000 -1.374 -5.576) 5.743 1.133 ( 0.000 -1.374 5.576) 5.743 1.141 ( 0.000 5.770 -6.672) 8.821 1.141 ( 0.000 5.770 6.672) 8.821 1.242 ( 0.000 0.987 -5.384) 5.474 1.242 ( 0.000 0.987 5.384) 5.474 1.245 ( 0.000 -3.144 -4.878) 5.804 1.245 ( 0.000 -3.144 4.878) 5.804 1.267 ( 0.000 -2.744 -7.718) 8.191 1.267 ( 0.000 -2.744 7.718) 8.191 1.334 ( 0.000 1.811 -1.311) 2.236 1.334 ( 0.000 1.811 1.311) 2.236 1.410 ( 0.000 -6.202 -3.605) 7.173 1.410 ( 0.000 -6.202 3.605) 7.173 1.817 ( 0.000 4.221 -7.954) 9.005 1.817 ( 0.000 4.221 7.954) 9.005 1.904 ( 0.000 -4.497 -5.931) 7.443 1.904 ( 0.000 -4.497 5.931) 7.443 1.958 ( 0.000 4.717 -6.821) 8.293 1.958 ( 0.000 4.717 6.821) 8.293 2.031 ( 0.000 -3.207 -6.831) 7.546 2.031 ( 0.000 -3.207 6.831) 7.546 2.190 ( 0.000 -0.171 -3.697) 3.701 2.190 ( 0.000 -0.171 3.697) 3.701 2.200 ( 0.000 -1.055 -4.411) 4.536 2.200 ( 0.000 -1.055 4.411) 4.536 2.440 ( 0.000 5.665 -4.145) 7.019 2.440 ( 0.000 5.665 4.145) 7.019 2.535 ( 0.000 -3.787 -6.453) 7.482 2.535 ( 0.000 -3.787 6.453) 7.482 2.679 ( 0.000 1.563 -4.474) 4.739 2.679 ( 0.000 1.563 4.474) 4.739 2.716 ( 0.000 -1.817 -4.515) 4.867 2.716 ( 0.000 -1.817 4.515) 4.867 3.552 ( 0.000 1.673 -1.567) 2.293 3.552 ( 0.000 1.673 1.567) 2.293 3.578 ( 0.000 -0.924 -2.417) 2.588 3.578 ( 0.000 -0.924 2.417) 2.588 3.631 ( 0.000 0.014 -1.255) 1.255 3.631 ( 0.000 0.014 1.255) 1.255 3.634 ( 0.000 -0.278 -1.501) 1.526 3.634 ( 0.000 -0.278 1.501) 1.526 4.122 ( 0.000 2.797 -0.483) 2.838 4.122 ( 0.000 2.797 0.483) 2.838 4.177 ( 0.000 -2.627 -1.289) 2.926 4.177 ( 0.000 -2.627 1.289) 2.926 4.443 ( 0.000 0.449 -6.196) 6.212 4.443 ( 0.000 0.449 6.196) 6.212 4.464 ( 0.000 -1.924 -5.426) 5.757 4.464 ( 0.000 -1.924 5.426) 5.757 5.033 ( 0.000 8.398 -3.358) 9.044 5.033 ( 0.000 8.398 3.358) 9.044 5.196 ( 0.000 -8.498 -2.124) 8.760 5.196 ( 0.000 -8.498 2.124) 8.760 5.530 ( 0.000 4.437 -3.629) 5.732 5.530 ( 0.000 4.437 3.629) 5.732 5.600 ( 0.000 -2.973 -3.147) 4.329 5.600 ( 0.000 -2.973 3.147) 4.329 ======================= Grid point 79 (30/32) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -0.866 0.140 -2.605) 2.748 0.602 ( -0.866 0.140 2.605) 2.748 0.659 ( 0.877 -0.084 -2.864) 2.997 0.659 ( 0.877 -0.084 2.864) 2.997 0.761 ( 0.032 3.527 -0.432) 3.553 0.761 ( 0.032 3.527 0.432) 3.553 0.818 ( -1.336 -2.341 -1.907) 3.302 0.818 ( -1.336 -2.341 1.907) 3.302 0.924 ( -1.022 0.378 -4.295) 4.431 0.924 ( -1.022 0.378 4.295) 4.431 0.968 ( 0.716 0.177 -2.563) 2.667 0.968 ( 0.716 0.177 2.563) 2.667 1.038 ( -3.687 0.999 -4.261) 5.722 1.038 ( -3.687 0.999 4.261) 5.722 1.105 ( -1.880 1.794 -3.675) 4.501 1.105 ( -1.880 1.794 3.675) 4.501 1.127 ( -2.613 1.534 -2.548) 3.959 1.127 ( -2.613 1.534 2.548) 3.959 1.185 ( -2.542 -2.148 -2.790) 4.343 1.185 ( -2.542 -2.148 2.790) 4.343 1.221 ( -0.966 1.514 -2.963) 3.465 1.221 ( -0.966 1.514 2.963) 3.465 1.270 ( 0.154 -2.547 -1.769) 3.105 1.270 ( 0.154 -2.547 1.769) 3.105 1.363 ( -0.091 1.655 -1.052) 1.963 1.363 ( -0.091 1.655 1.052) 1.963 1.499 ( 4.237 -6.791 -1.869) 8.219 1.499 ( 4.237 -6.791 1.869) 8.219 1.724 ( -3.045 0.560 -9.545) 10.034 1.724 ( -3.045 0.560 9.545) 10.034 1.794 ( -5.832 -1.043 -5.170) 7.863 1.794 ( -5.832 -1.043 5.170) 7.863 1.997 ( 0.882 6.100 -2.976) 6.844 1.997 ( 0.882 6.100 2.976) 6.844 2.085 ( 2.252 -2.040 -3.016) 4.281 2.085 ( 2.252 -2.040 3.016) 4.281 2.197 ( -0.985 1.682 -4.612) 5.006 2.197 ( -0.985 1.682 4.612) 5.006 2.280 ( 6.893 -2.423 -4.932) 8.815 2.280 ( 6.893 -2.423 4.932) 8.815 2.448 ( 1.115 3.990 -0.430) 4.165 2.448 ( 1.115 3.990 0.430) 4.165 2.572 ( 2.790 -5.778 -5.215) 8.268 2.572 ( 2.790 -5.778 5.215) 8.268 2.682 ( 3.122 -0.210 -5.797) 6.588 2.682 ( 3.122 -0.210 5.797) 6.588 2.782 ( 3.937 1.996 -0.848) 4.495 2.782 ( 3.937 1.996 0.848) 4.495 3.555 ( 0.456 0.979 -0.706) 1.290 3.555 ( 0.456 0.979 0.706) 1.290 3.590 ( 0.998 -0.466 -3.455) 3.627 3.590 ( 0.998 -0.466 3.455) 3.627 3.624 ( -0.280 -0.119 -0.357) 0.469 3.624 ( -0.280 -0.119 0.357) 0.469 3.642 ( 0.464 -0.278 -2.189) 2.255 3.642 ( 0.464 -0.278 2.189) 2.255 4.102 ( -1.807 2.458 -0.254) 3.061 4.102 ( -1.807 2.458 0.254) 3.061 4.153 ( -2.254 -2.620 -0.229) 3.463 4.153 ( -2.254 -2.620 0.229) 3.463 4.425 ( -1.323 0.624 -4.508) 4.739 4.425 ( -1.323 0.624 4.508) 4.739 4.454 ( -1.602 -1.215 -5.405) 5.767 4.454 ( -1.602 -1.215 5.405) 5.767 5.032 ( -0.043 7.322 -2.570) 7.760 5.032 ( -0.043 7.322 2.570) 7.760 5.178 ( -1.629 -7.752 -1.804) 8.124 5.178 ( -1.629 -7.752 1.804) 8.124 5.469 ( -5.529 2.851 -2.239) 6.611 5.469 ( -5.529 2.851 2.239) 6.611 5.534 ( -5.972 -1.524 -2.623) 6.699 5.534 ( -5.972 -1.524 2.623) 6.699 ======================= Grid point 81 (31/32) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 1.322 0.902 -0.817) 1.797 0.603 ( 1.322 0.902 0.817) 1.797 0.660 ( -0.289 -1.429 -0.983) 1.759 0.660 ( -0.289 -1.429 0.983) 1.759 0.771 ( 1.118 1.800 -2.923) 3.611 0.771 ( 1.118 1.800 2.923) 3.611 0.811 ( 0.181 -2.375 -2.560) 3.497 0.811 ( 0.181 -2.375 2.560) 3.497 0.888 ( -1.881 0.696 -3.452) 3.992 0.888 ( -1.881 0.696 3.452) 3.992 0.936 ( -3.571 -1.575 -2.115) 4.439 0.936 ( -3.571 -1.575 2.115) 4.439 0.981 ( -2.659 0.902 -3.190) 4.250 0.981 ( -2.659 0.902 3.190) 4.250 1.056 ( -2.466 3.125 -0.442) 4.005 1.056 ( -2.466 3.125 0.442) 4.005 1.081 ( -1.318 1.628 -2.943) 3.612 1.081 ( -1.318 1.628 2.943) 3.612 1.145 ( -3.005 -2.635 -5.083) 6.466 1.145 ( -3.005 -2.635 5.083) 6.466 1.198 ( -0.810 3.436 -2.618) 4.395 1.198 ( -0.810 3.436 2.618) 4.395 1.261 ( -0.865 -0.333 -2.688) 2.843 1.261 ( -0.865 -0.333 2.688) 2.843 1.333 ( -0.624 2.939 -2.839) 4.133 1.333 ( -0.624 2.939 2.839) 4.133 1.486 ( -4.000 -9.010 -3.447) 10.443 1.486 ( -4.000 -9.010 3.447) 10.443 1.747 ( 1.622 -0.482 -3.568) 3.949 1.747 ( 1.622 -0.482 3.568) 3.949 1.756 ( 2.259 -1.124 -4.530) 5.186 1.756 ( 2.259 -1.124 4.530) 5.186 2.015 ( 1.901 7.539 -1.204) 7.868 2.015 ( 1.901 7.539 1.204) 7.868 2.119 ( 1.276 -1.314 -1.627) 2.450 2.119 ( 1.276 -1.314 1.627) 2.450 2.177 ( -0.234 1.441 -3.858) 4.125 2.177 ( -0.234 1.441 3.858) 4.125 2.328 ( -2.435 -4.432 -2.854) 5.807 2.328 ( -2.435 -4.432 2.854) 5.807 2.523 ( 6.220 -0.533 -5.310) 8.196 2.523 ( 6.220 -0.533 5.310) 8.196 2.665 ( 4.557 0.096 -2.903) 5.404 2.665 ( 4.557 0.096 2.903) 5.404 2.759 ( 3.719 2.247 -2.743) 5.138 2.759 ( 3.719 2.247 2.743) 5.138 2.864 ( 3.834 -0.873 -5.592) 6.836 2.864 ( 3.834 -0.873 5.592) 6.836 3.573 ( 1.227 0.430 -1.195) 1.766 3.573 ( 1.227 0.430 1.195) 1.766 3.610 ( 0.575 -0.388 -3.288) 3.361 3.610 ( 0.575 -0.388 3.288) 3.361 3.627 ( 0.937 0.527 -2.969) 3.158 3.627 ( 0.937 0.527 2.969) 3.158 3.656 ( 0.977 -0.940 -3.545) 3.796 3.656 ( 0.977 -0.940 3.545) 3.796 4.051 ( -3.198 1.644 -1.573) 3.925 4.051 ( -3.198 1.644 1.573) 3.925 4.094 ( -3.184 -1.702 -0.455) 3.639 4.094 ( -3.184 -1.702 0.455) 3.639 4.384 ( -3.296 0.300 -4.473) 5.565 4.384 ( -3.296 0.300 4.473) 5.565 4.403 ( -2.384 -0.278 -2.054) 3.159 4.403 ( -2.384 -0.278 2.054) 3.159 5.037 ( 0.757 4.986 -1.137) 5.170 5.037 ( 0.757 4.986 1.137) 5.170 5.141 ( -1.753 -5.623 -1.946) 6.203 5.141 ( -1.753 -5.623 1.946) 6.203 5.333 ( -6.866 0.674 -0.954) 6.965 5.333 ( -6.866 0.674 0.954) 6.965 5.388 ( -7.570 0.272 -2.697) 8.041 5.388 ( -7.570 0.272 2.697) 8.041 ======================= Grid point 83 (32/32) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 2.744 0.595 -0.734) 2.902 0.650 ( 2.744 0.595 0.734) 2.902 0.680 ( 1.970 -1.936 -0.597) 2.826 0.680 ( 1.970 -1.936 0.597) 2.826 0.751 ( -2.370 -0.093 -1.251) 2.681 0.751 ( -2.370 -0.093 1.251) 2.681 0.801 ( -3.232 0.090 -0.829) 3.338 0.801 ( -3.232 0.090 0.829) 3.338 0.860 ( 0.698 0.557 -1.233) 1.522 0.860 ( 0.698 0.557 1.233) 1.522 0.902 ( -0.185 0.321 -5.982) 5.994 0.902 ( -0.185 0.321 5.982) 5.994 0.957 ( 1.094 -0.042 -1.156) 1.593 0.957 ( 1.094 -0.042 1.156) 1.593 1.007 ( -1.326 -0.389 -3.119) 3.412 1.007 ( -1.326 -0.389 3.119) 3.412 1.030 ( -2.781 -0.327 -1.016) 2.979 1.030 ( -2.781 -0.327 1.016) 2.979 1.076 ( -3.183 -1.526 -3.602) 5.043 1.076 ( -3.183 -1.526 3.602) 5.043 1.211 ( 1.278 3.162 -2.087) 3.998 1.211 ( 1.278 3.162 2.087) 3.998 1.238 ( -1.388 -0.279 -1.415) 2.002 1.238 ( -1.388 -0.279 1.415) 2.002 1.354 ( 2.327 2.858 -2.429) 4.414 1.354 ( 2.327 2.858 2.429) 4.414 1.411 ( -3.057 0.023 -1.832) 3.564 1.411 ( -3.057 0.023 1.832) 3.564 1.770 ( 0.814 -1.542 -3.666) 4.059 1.770 ( 0.814 -1.542 3.666) 4.059 1.781 ( -0.136 -1.540 -3.485) 3.813 1.781 ( -0.136 -1.540 3.485) 3.813 2.083 ( 3.633 0.081 -2.050) 4.172 2.083 ( 3.633 0.081 2.050) 4.172 2.128 ( -0.712 -2.054 -1.925) 2.904 2.128 ( -0.712 -2.054 1.925) 2.904 2.197 ( 2.233 2.320 -4.260) 5.340 2.197 ( 2.233 2.320 4.260) 5.340 2.260 ( -3.534 -1.882 -3.278) 5.175 2.260 ( -3.534 -1.882 3.278) 5.175 2.634 ( 4.264 1.258 -4.172) 6.097 2.634 ( 4.264 1.258 4.172) 6.097 2.693 ( -1.361 2.057 -4.309) 4.965 2.693 ( -1.361 2.057 4.309) 4.965 2.852 ( 4.655 0.862 -2.968) 5.587 2.852 ( 4.655 0.862 2.968) 5.587 2.907 ( -0.242 -2.409 -5.763) 6.251 2.907 ( -0.242 -2.409 5.763) 6.251 3.596 ( 0.875 -0.006 -2.584) 2.728 3.596 ( 0.875 -0.006 2.584) 2.728 3.609 ( -0.422 -0.172 -2.280) 2.325 3.609 ( -0.422 -0.172 2.280) 2.325 3.663 ( 1.898 0.554 -5.831) 6.157 3.663 ( 1.898 0.554 5.831) 6.157 3.677 ( 0.658 -0.414 -5.874) 5.926 3.677 ( 0.658 -0.414 5.874) 5.926 3.997 ( -1.000 0.346 -0.952) 1.424 3.997 ( -1.000 0.346 0.952) 1.424 4.027 ( -3.212 -0.398 -1.751) 3.680 4.027 ( -3.212 -0.398 1.751) 3.680 4.331 ( -0.717 -0.336 -2.188) 2.327 4.331 ( -0.717 -0.336 2.188) 2.327 4.355 ( -2.333 0.258 -2.477) 3.412 4.355 ( -2.333 0.258 2.477) 3.412 5.068 ( 2.214 1.857 -0.352) 2.911 5.068 ( 2.214 1.857 0.352) 2.911 5.110 ( -1.500 -2.242 -1.764) 3.223 5.110 ( -1.500 -2.242 1.764) 3.223 5.229 ( -2.499 0.177 -1.782) 3.074 5.229 ( -2.499 0.177 1.782) 3.074 5.254 ( -4.729 0.292 -1.016) 4.846 5.254 ( -4.729 0.292 1.016) 4.846 =================== 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 3/9072 10.0 11.153 8.184 10.092 0.000 0.000 0.000 3/9072 20.0 3.811 2.738 3.626 0.000 0.000 0.000 3/9072 30.0 2.427 1.722 2.368 0.000 0.000 0.000 3/9072 40.0 1.830 1.278 1.819 0.000 0.000 0.000 3/9072 50.0 1.480 1.020 1.491 0.000 0.000 0.000 3/9072 60.0 1.245 0.850 1.266 0.000 0.000 0.000 3/9072 70.0 1.076 0.730 1.100 0.000 0.000 0.000 3/9072 80.0 0.948 0.640 0.973 0.000 0.000 0.000 3/9072 90.0 0.847 0.570 0.872 0.000 0.000 0.000 3/9072 100.0 0.766 0.514 0.790 0.000 0.000 0.000 3/9072 110.0 0.699 0.469 0.721 0.000 0.000 0.000 3/9072 120.0 0.642 0.430 0.664 0.000 0.000 0.000 3/9072 130.0 0.594 0.398 0.615 0.000 0.000 0.000 3/9072 140.0 0.553 0.370 0.572 0.000 0.000 0.000 3/9072 150.0 0.517 0.346 0.535 0.000 0.000 0.000 3/9072 160.0 0.486 0.324 0.503 0.000 0.000 0.000 3/9072 170.0 0.458 0.306 0.474 0.000 0.000 0.000 3/9072 180.0 0.433 0.289 0.448 0.000 0.000 0.000 3/9072 190.0 0.411 0.274 0.425 0.000 0.000 0.000 3/9072 200.0 0.391 0.260 0.404 0.000 0.000 0.000 3/9072 210.0 0.372 0.248 0.385 0.000 0.000 0.000 3/9072 220.0 0.356 0.237 0.368 0.000 0.000 0.000 3/9072 230.0 0.340 0.227 0.352 0.000 0.000 0.000 3/9072 240.0 0.326 0.217 0.338 0.000 0.000 0.000 3/9072 250.0 0.314 0.209 0.325 0.000 0.000 0.000 3/9072 260.0 0.302 0.201 0.312 0.000 0.000 0.000 3/9072 270.0 0.291 0.194 0.301 0.000 0.000 0.000 3/9072 280.0 0.280 0.187 0.290 0.000 0.000 0.000 3/9072 290.0 0.271 0.180 0.280 0.000 0.000 0.000 3/9072 300.0 0.262 0.174 0.271 0.000 0.000 0.000 3/9072 310.0 0.253 0.169 0.262 0.000 0.000 0.000 3/9072 320.0 0.246 0.164 0.254 0.000 0.000 0.000 3/9072 330.0 0.238 0.159 0.247 0.000 0.000 0.000 3/9072 340.0 0.231 0.154 0.240 0.000 0.000 0.000 3/9072 350.0 0.225 0.150 0.233 0.000 0.000 0.000 3/9072 360.0 0.219 0.146 0.226 0.000 0.000 0.000 3/9072 370.0 0.213 0.142 0.220 0.000 0.000 0.000 3/9072 380.0 0.207 0.138 0.214 0.000 0.000 0.000 3/9072 390.0 0.202 0.134 0.209 0.000 0.000 0.000 3/9072 400.0 0.197 0.131 0.204 0.000 0.000 0.000 3/9072 410.0 0.192 0.128 0.199 0.000 0.000 0.000 3/9072 420.0 0.188 0.125 0.194 0.000 0.000 0.000 3/9072 430.0 0.183 0.122 0.190 0.000 0.000 0.000 3/9072 440.0 0.179 0.119 0.185 0.000 0.000 0.000 3/9072 450.0 0.175 0.117 0.181 0.000 0.000 0.000 3/9072 460.0 0.171 0.114 0.177 0.000 0.000 0.000 3/9072 470.0 0.168 0.112 0.174 0.000 0.000 0.000 3/9072 480.0 0.164 0.109 0.170 0.000 0.000 0.000 3/9072 490.0 0.161 0.107 0.167 0.000 0.000 0.000 3/9072 500.0 0.158 0.105 0.163 0.000 0.000 0.000 3/9072 510.0 0.155 0.103 0.160 0.000 0.000 0.000 3/9072 520.0 0.152 0.101 0.157 0.000 0.000 0.000 3/9072 530.0 0.149 0.099 0.154 0.000 0.000 0.000 3/9072 540.0 0.146 0.097 0.151 0.000 0.000 0.000 3/9072 550.0 0.143 0.095 0.148 0.000 0.000 0.000 3/9072 560.0 0.141 0.094 0.146 0.000 0.000 0.000 3/9072 570.0 0.138 0.092 0.143 0.000 0.000 0.000 3/9072 580.0 0.136 0.091 0.141 0.000 0.000 0.000 3/9072 590.0 0.134 0.089 0.138 0.000 0.000 0.000 3/9072 600.0 0.131 0.088 0.136 0.000 0.000 0.000 3/9072 610.0 0.129 0.086 0.134 0.000 0.000 0.000 3/9072 620.0 0.127 0.085 0.132 0.000 0.000 0.000 3/9072 630.0 0.125 0.083 0.130 0.000 0.000 0.000 3/9072 640.0 0.123 0.082 0.128 0.000 0.000 0.000 3/9072 650.0 0.121 0.081 0.126 0.000 0.000 0.000 3/9072 660.0 0.120 0.080 0.124 0.000 0.000 0.000 3/9072 670.0 0.118 0.078 0.122 0.000 0.000 0.000 3/9072 680.0 0.116 0.077 0.120 0.000 0.000 0.000 3/9072 690.0 0.114 0.076 0.118 0.000 0.000 0.000 3/9072 700.0 0.113 0.075 0.117 0.000 0.000 0.000 3/9072 710.0 0.111 0.074 0.115 0.000 0.000 0.000 3/9072 720.0 0.110 0.073 0.114 0.000 0.000 0.000 3/9072 730.0 0.108 0.072 0.112 0.000 0.000 0.000 3/9072 740.0 0.107 0.071 0.110 0.000 0.000 0.000 3/9072 750.0 0.105 0.070 0.109 0.000 0.000 0.000 3/9072 760.0 0.104 0.069 0.108 0.000 0.000 0.000 3/9072 770.0 0.103 0.068 0.106 0.000 0.000 0.000 3/9072 780.0 0.101 0.067 0.105 0.000 0.000 0.000 3/9072 790.0 0.100 0.067 0.103 0.000 0.000 0.000 3/9072 800.0 0.099 0.066 0.102 0.000 0.000 0.000 3/9072 810.0 0.097 0.065 0.101 0.000 0.000 0.000 3/9072 820.0 0.096 0.064 0.100 0.000 0.000 0.000 3/9072 830.0 0.095 0.063 0.099 0.000 0.000 0.000 3/9072 840.0 0.094 0.063 0.097 0.000 0.000 0.000 3/9072 850.0 0.093 0.062 0.096 0.000 0.000 0.000 3/9072 860.0 0.092 0.061 0.095 0.000 0.000 0.000 3/9072 870.0 0.091 0.060 0.094 0.000 0.000 0.000 3/9072 880.0 0.090 0.060 0.093 0.000 0.000 0.000 3/9072 890.0 0.089 0.059 0.092 0.000 0.000 0.000 3/9072 900.0 0.088 0.058 0.091 0.000 0.000 0.000 3/9072 910.0 0.087 0.058 0.090 0.000 0.000 0.000 3/9072 920.0 0.086 0.057 0.089 0.000 0.000 0.000 3/9072 930.0 0.085 0.057 0.088 0.000 0.000 0.000 3/9072 940.0 0.084 0.056 0.087 0.000 0.000 0.000 3/9072 950.0 0.083 0.055 0.086 0.000 0.000 0.000 3/9072 960.0 0.082 0.055 0.085 0.000 0.000 0.000 3/9072 970.0 0.081 0.054 0.084 0.000 0.000 0.000 3/9072 980.0 0.081 0.054 0.083 0.000 0.000 0.000 3/9072 990.0 0.080 0.053 0.083 0.000 0.000 0.000 3/9072 1000.0 0.079 0.053 0.082 0.000 0.000 0.000 3/9072 Thermal conductivity related properties were written into "kappa-m736.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:36:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|