----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:07:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.259433329999999 -8.346358065000002 0.000000000000000 b 2.259433329999999 8.346358065000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.746158180000000 Atomic positions (fractional): *1 Cd 0.03684697954682 0.96315302045318 0.75000000000000 112.411 2 Cd 0.96315302045318 0.03684697954682 0.25000000000000 112.411 *3 Te 0.87427347188838 0.12572652811162 0.04915207063816 127.600 4 Te 0.12572652811162 0.87427347188838 0.95084792936184 127.600 5 Te 0.12572652811162 0.87427347188838 0.54915207063816 127.600 6 Te 0.87427347188838 0.12572652811162 0.45084792936184 127.600 *7 Te 0.43196796430898 0.56803203569102 0.75000000000000 127.600 8 Te 0.56803203569102 0.43196796430898 0.25000000000000 127.600 *9 Cs 0.74962915993300 0.25037084006700 0.75000000000000 132.905 10 Cs 0.25037084006700 0.74962915993300 0.25000000000000 132.905 *11 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 12 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.518866659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.692716130000004 0.000000000000000 c 0.000000000000000 0.000000000000000 11.746158180000000 Atomic positions (fractional): *1 Cd 0.50000000000000 0.46315302045318 0.75000000000000 112.411 > 1 2 Cd 0.00000000000000 0.03684697954682 0.25000000000000 112.411 > 2 3 Cd 0.00000000000000 0.96315302045318 0.75000000000000 112.411 > 1 4 Cd 0.50000000000000 0.53684697954682 0.25000000000000 112.411 > 2 *5 Te 0.00000000000000 0.12572652811162 0.04915207063816 127.600 > 3 6 Te 0.50000000000000 0.37427347188838 0.95084792936184 127.600 > 4 7 Te 0.50000000000000 0.37427347188838 0.54915207063816 127.600 > 5 8 Te 0.00000000000000 0.12572652811162 0.45084792936184 127.600 > 6 *9 Te 0.50000000000000 0.06803203569102 0.75000000000000 127.600 > 7 10 Te 0.00000000000000 0.43196796430898 0.25000000000000 127.600 > 8 11 Te 0.50000000000000 0.62572652811162 0.04915207063816 127.600 > 3 12 Te 0.00000000000000 0.87427347188838 0.95084792936184 127.600 > 4 13 Te 0.00000000000000 0.87427347188838 0.54915207063816 127.600 > 5 14 Te 0.50000000000000 0.62572652811162 0.45084792936184 127.600 > 6 15 Te 0.00000000000000 0.56803203569102 0.75000000000000 127.600 > 7 16 Te 0.50000000000000 0.93196796430898 0.25000000000000 127.600 > 8 *17 Cs 0.00000000000000 0.25037084006700 0.75000000000000 132.905 > 9 18 Cs 0.50000000000000 0.24962915993300 0.25000000000000 132.905 > 10 19 Cs 0.50000000000000 0.75037084006700 0.75000000000000 132.905 > 9 20 Cs 0.00000000000000 0.74962915993300 0.25000000000000 132.905 > 10 *21 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 11 22 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 12 23 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 11 24 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.556599979999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.692716130000004 0.000000000000000 c 0.000000000000000 0.000000000000000 23.492316360000000 Atomic positions (fractional): *1 Cd 0.16666666666667 0.46315302045318 0.37500000000000 112.411 > 1 2 Cd 0.50000000000000 0.46315302045318 0.37500000000000 112.411 > 1 3 Cd 0.83333333333333 0.46315302045318 0.37500000000000 112.411 > 1 4 Cd 0.16666666666667 0.46315302045318 0.87500000000000 112.411 > 1 5 Cd 0.50000000000000 0.46315302045318 0.87500000000000 112.411 > 1 6 Cd 0.83333333333333 0.46315302045318 0.87500000000000 112.411 > 1 7 Cd 0.00000000000000 0.03684697954682 0.12500000000000 112.411 > 2 8 Cd 0.33333333333333 0.03684697954682 0.12500000000000 112.411 > 2 9 Cd 0.66666666666667 0.03684697954682 0.12500000000000 112.411 > 2 10 Cd 0.00000000000000 0.03684697954682 0.62500000000000 112.411 > 2 11 Cd 0.33333333333333 0.03684697954682 0.62500000000000 112.411 > 2 12 Cd 0.66666666666667 0.03684697954682 0.62500000000000 112.411 > 2 13 Cd 0.00000000000000 0.96315302045318 0.37500000000000 112.411 > 1 14 Cd 0.33333333333333 0.96315302045318 0.37500000000000 112.411 > 1 15 Cd 0.66666666666667 0.96315302045318 0.37500000000000 112.411 > 1 16 Cd 0.00000000000000 0.96315302045318 0.87500000000000 112.411 > 1 17 Cd 0.33333333333333 0.96315302045318 0.87500000000000 112.411 > 1 18 Cd 0.66666666666667 0.96315302045318 0.87500000000000 112.411 > 1 19 Cd 0.16666666666667 0.53684697954682 0.12500000000000 112.411 > 2 20 Cd 0.50000000000000 0.53684697954682 0.12500000000000 112.411 > 2 21 Cd 0.83333333333333 0.53684697954682 0.12500000000000 112.411 > 2 22 Cd 0.16666666666667 0.53684697954682 0.62500000000000 112.411 > 2 23 Cd 0.50000000000000 0.53684697954682 0.62500000000000 112.411 > 2 24 Cd 0.83333333333333 0.53684697954682 0.62500000000000 112.411 > 2 *25 Te 0.00000000000000 0.12572652811162 0.02457603531908 127.600 > 3 26 Te 0.33333333333333 0.12572652811162 0.02457603531908 127.600 > 3 27 Te 0.66666666666667 0.12572652811162 0.02457603531908 127.600 > 3 28 Te 0.00000000000000 0.12572652811162 0.52457603531908 127.600 > 3 29 Te 0.33333333333333 0.12572652811162 0.52457603531908 127.600 > 3 30 Te 0.66666666666667 0.12572652811162 0.52457603531908 127.600 > 3 31 Te 0.16666666666667 0.37427347188838 0.47542396468092 127.600 > 4 32 Te 0.50000000000000 0.37427347188838 0.47542396468092 127.600 > 4 33 Te 0.83333333333333 0.37427347188838 0.47542396468092 127.600 > 4 34 Te 0.16666666666667 0.37427347188838 0.97542396468092 127.600 > 4 35 Te 0.50000000000000 0.37427347188838 0.97542396468092 127.600 > 4 36 Te 0.83333333333333 0.37427347188838 0.97542396468092 127.600 > 4 37 Te 0.16666666666667 0.37427347188838 0.27457603531908 127.600 > 5 38 Te 0.50000000000000 0.37427347188838 0.27457603531908 127.600 > 5 39 Te 0.83333333333333 0.37427347188838 0.27457603531908 127.600 > 5 40 Te 0.16666666666667 0.37427347188838 0.77457603531908 127.600 > 5 41 Te 0.50000000000000 0.37427347188838 0.77457603531908 127.600 > 5 42 Te 0.83333333333333 0.37427347188838 0.77457603531908 127.600 > 5 43 Te 0.00000000000000 0.12572652811162 0.22542396468092 127.600 > 6 44 Te 0.33333333333333 0.12572652811162 0.22542396468092 127.600 > 6 45 Te 0.66666666666667 0.12572652811162 0.22542396468092 127.600 > 6 46 Te 0.00000000000000 0.12572652811162 0.72542396468092 127.600 > 6 47 Te 0.33333333333333 0.12572652811162 0.72542396468092 127.600 > 6 48 Te 0.66666666666667 0.12572652811162 0.72542396468092 127.600 > 6 *49 Te 0.16666666666667 0.06803203569102 0.37500000000000 127.600 > 7 50 Te 0.50000000000000 0.06803203569102 0.37500000000000 127.600 > 7 51 Te 0.83333333333333 0.06803203569102 0.37500000000000 127.600 > 7 52 Te 0.16666666666667 0.06803203569102 0.87500000000000 127.600 > 7 53 Te 0.50000000000000 0.06803203569102 0.87500000000000 127.600 > 7 54 Te 0.83333333333333 0.06803203569102 0.87500000000000 127.600 > 7 55 Te 0.00000000000000 0.43196796430898 0.12500000000000 127.600 > 8 56 Te 0.33333333333333 0.43196796430898 0.12500000000000 127.600 > 8 57 Te 0.66666666666667 0.43196796430898 0.12500000000000 127.600 > 8 58 Te 0.00000000000000 0.43196796430898 0.62500000000000 127.600 > 8 59 Te 0.33333333333333 0.43196796430898 0.62500000000000 127.600 > 8 60 Te 0.66666666666667 0.43196796430898 0.62500000000000 127.600 > 8 61 Te 0.16666666666667 0.62572652811162 0.02457603531908 127.600 > 3 62 Te 0.50000000000000 0.62572652811162 0.02457603531908 127.600 > 3 63 Te 0.83333333333333 0.62572652811162 0.02457603531908 127.600 > 3 64 Te 0.16666666666667 0.62572652811162 0.52457603531908 127.600 > 3 65 Te 0.50000000000000 0.62572652811162 0.52457603531908 127.600 > 3 66 Te 0.83333333333333 0.62572652811162 0.52457603531908 127.600 > 3 67 Te 0.00000000000000 0.87427347188838 0.47542396468092 127.600 > 4 68 Te 0.33333333333333 0.87427347188838 0.47542396468092 127.600 > 4 69 Te 0.66666666666667 0.87427347188838 0.47542396468092 127.600 > 4 70 Te 0.00000000000000 0.87427347188838 0.97542396468092 127.600 > 4 71 Te 0.33333333333333 0.87427347188838 0.97542396468092 127.600 > 4 72 Te 0.66666666666667 0.87427347188838 0.97542396468092 127.600 > 4 73 Te 0.00000000000000 0.87427347188838 0.27457603531908 127.600 > 5 74 Te 0.33333333333333 0.87427347188838 0.27457603531908 127.600 > 5 75 Te 0.66666666666667 0.87427347188838 0.27457603531908 127.600 > 5 76 Te 0.00000000000000 0.87427347188838 0.77457603531908 127.600 > 5 77 Te 0.33333333333333 0.87427347188838 0.77457603531908 127.600 > 5 78 Te 0.66666666666667 0.87427347188838 0.77457603531908 127.600 > 5 79 Te 0.16666666666667 0.62572652811162 0.22542396468092 127.600 > 6 80 Te 0.50000000000000 0.62572652811162 0.22542396468092 127.600 > 6 81 Te 0.83333333333333 0.62572652811162 0.22542396468092 127.600 > 6 82 Te 0.16666666666667 0.62572652811162 0.72542396468092 127.600 > 6 83 Te 0.50000000000000 0.62572652811162 0.72542396468092 127.600 > 6 84 Te 0.83333333333333 0.62572652811162 0.72542396468092 127.600 > 6 85 Te 0.00000000000000 0.56803203569102 0.37500000000000 127.600 > 7 86 Te 0.33333333333333 0.56803203569102 0.37500000000000 127.600 > 7 87 Te 0.66666666666667 0.56803203569102 0.37500000000000 127.600 > 7 88 Te 0.00000000000000 0.56803203569102 0.87500000000000 127.600 > 7 89 Te 0.33333333333333 0.56803203569102 0.87500000000000 127.600 > 7 90 Te 0.66666666666667 0.56803203569102 0.87500000000000 127.600 > 7 91 Te 0.16666666666667 0.93196796430898 0.12500000000000 127.600 > 8 92 Te 0.50000000000000 0.93196796430898 0.12500000000000 127.600 > 8 93 Te 0.83333333333333 0.93196796430898 0.12500000000000 127.600 > 8 94 Te 0.16666666666667 0.93196796430898 0.62500000000000 127.600 > 8 95 Te 0.50000000000000 0.93196796430898 0.62500000000000 127.600 > 8 96 Te 0.83333333333333 0.93196796430898 0.62500000000000 127.600 > 8 *97 Cs 0.00000000000000 0.25037084006700 0.37500000000000 132.905 > 9 98 Cs 0.33333333333333 0.25037084006700 0.37500000000000 132.905 > 9 99 Cs 0.66666666666667 0.25037084006700 0.37500000000000 132.905 > 9 100 Cs 0.00000000000000 0.25037084006700 0.87500000000000 132.905 > 9 101 Cs 0.33333333333333 0.25037084006700 0.87500000000000 132.905 > 9 102 Cs 0.66666666666667 0.25037084006700 0.87500000000000 132.905 > 9 103 Cs 0.16666666666667 0.24962915993300 0.12500000000000 132.905 > 10 104 Cs 0.50000000000000 0.24962915993300 0.12500000000000 132.905 > 10 105 Cs 0.83333333333333 0.24962915993300 0.12500000000000 132.905 > 10 106 Cs 0.16666666666667 0.24962915993300 0.62500000000000 132.905 > 10 107 Cs 0.50000000000000 0.24962915993300 0.62500000000000 132.905 > 10 108 Cs 0.83333333333333 0.24962915993300 0.62500000000000 132.905 > 10 109 Cs 0.16666666666667 0.75037084006700 0.37500000000000 132.905 > 9 110 Cs 0.50000000000000 0.75037084006700 0.37500000000000 132.905 > 9 111 Cs 0.83333333333333 0.75037084006700 0.37500000000000 132.905 > 9 112 Cs 0.16666666666667 0.75037084006700 0.87500000000000 132.905 > 9 113 Cs 0.50000000000000 0.75037084006700 0.87500000000000 132.905 > 9 114 Cs 0.83333333333333 0.75037084006700 0.87500000000000 132.905 > 9 115 Cs 0.00000000000000 0.74962915993300 0.12500000000000 132.905 > 10 116 Cs 0.33333333333333 0.74962915993300 0.12500000000000 132.905 > 10 117 Cs 0.66666666666667 0.74962915993300 0.12500000000000 132.905 > 10 118 Cs 0.00000000000000 0.74962915993300 0.62500000000000 132.905 > 10 119 Cs 0.33333333333333 0.74962915993300 0.62500000000000 132.905 > 10 120 Cs 0.66666666666667 0.74962915993300 0.62500000000000 132.905 > 10 *121 Sm 0.16666666666667 0.00000000000000 0.00000000000000 150.360 > 11 122 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 11 123 Sm 0.83333333333333 0.00000000000000 0.00000000000000 150.360 > 11 124 Sm 0.16666666666667 0.00000000000000 0.50000000000000 150.360 > 11 125 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 11 126 Sm 0.83333333333333 0.00000000000000 0.50000000000000 150.360 > 11 127 Sm 0.16666666666667 0.00000000000000 0.25000000000000 150.360 > 12 128 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 12 129 Sm 0.83333333333333 0.00000000000000 0.25000000000000 150.360 > 12 130 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 12 131 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 12 132 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 12 133 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 11 134 Sm 0.33333333333333 0.50000000000000 0.00000000000000 150.360 > 11 135 Sm 0.66666666666667 0.50000000000000 0.00000000000000 150.360 > 11 136 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 11 137 Sm 0.33333333333333 0.50000000000000 0.50000000000000 150.360 > 11 138 Sm 0.66666666666667 0.50000000000000 0.50000000000000 150.360 > 11 139 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 12 140 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 12 141 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 12 142 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 12 143 Sm 0.33333333333333 0.50000000000000 0.75000000000000 150.360 > 12 144 Sm 0.66666666666667 0.50000000000000 0.75000000000000 150.360 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1543513 0.0000000 0.0000000 0.0000000 5.4363579 0.0000000 0.0000000 0.0000000 8.4407903 -------------------------- Born effective charges -------------------------- 1 Cd 1.9345360 0.0000000 0.0000000 0.0000000 0.7471929 0.0000000 0.0000000 0.0000000 1.9404230 2 Cd 1.9345360 0.0000000 0.0000000 0.0000000 0.7471929 0.0000000 0.0000000 0.0000000 1.9404230 3 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 -0.0810793 0.0000000 -0.0925498 -2.2835000 4 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 -0.0810793 0.0000000 -0.0925498 -2.2835000 5 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 0.0810793 0.0000000 0.0925498 -2.2835000 6 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 0.0810793 0.0000000 0.0925498 -2.2835000 7 Te -2.2134419 0.0000000 0.0000000 0.0000000 -1.1612208 0.0000000 0.0000000 0.0000000 -3.6268954 8 Te -2.2134419 0.0000000 0.0000000 0.0000000 -1.1612208 0.0000000 0.0000000 0.0000000 -3.6268954 9 Cs 1.2424182 0.0000000 0.0000000 0.0000000 1.9451838 0.0000000 0.0000000 0.0000000 1.3789228 10 Cs 1.2424182 0.0000000 0.0000000 0.0000000 1.9451838 0.0000000 0.0000000 0.0000000 1.3789228 11 Sm 5.5732848 0.0000000 0.0000000 0.0000000 1.6926642 0.3229527 0.0000000 0.2719174 4.8745496 12 Sm 5.5732848 0.0000000 0.0000000 0.0000000 1.6926642 -0.3229527 0.0000000 -0.2719174 4.8745496 ---------------------------------------------------------------------------- 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: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 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: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 1.575 Solver_block: 200 / 240 - Time: 1.602 Solver_block: 240 / 240 - Time: 0.717 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.921 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 9324/9324 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1140 Number of blocks in projector: 1140 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: 256 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (1140, 1121), data: False |-- (124, 124), data: True |-- (160, 160), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (200, 195), data: True |-- (256, 252), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:08:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:07]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.259433329999999 -8.346358065000002 0.000000000000000 b 2.259433329999999 8.346358065000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.746158180000000 Atomic positions (fractional): 1 Cd 0.03684697954682 0.96315302045318 0.75000000000000 112.411 2 Cd 0.96315302045318 0.03684697954682 0.25000000000000 112.411 3 Te 0.87427347188838 0.12572652811162 0.04915207063816 127.600 4 Te 0.12572652811162 0.87427347188838 0.95084792936184 127.600 5 Te 0.12572652811162 0.87427347188838 0.54915207063816 127.600 6 Te 0.87427347188838 0.12572652811162 0.45084792936184 127.600 7 Te 0.43196796430898 0.56803203569102 0.75000000000000 127.600 8 Te 0.56803203569102 0.43196796430898 0.25000000000000 127.600 9 Cs 0.74962915993300 0.25037084006700 0.75000000000000 132.905 10 Cs 0.25037084006700 0.74962915993300 0.25000000000000 132.905 11 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 12 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.556599979999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.692716130000004 0.000000000000000 c 0.000000000000000 0.000000000000000 23.492316360000000 Atomic positions (fractional): 1 Cd 0.16666666666667 0.46315302045318 0.37500000000000 112.411 > 1 2 Cd 0.50000000000000 0.46315302045318 0.37500000000000 112.411 > 1 3 Cd 0.83333333333333 0.46315302045318 0.37500000000000 112.411 > 1 4 Cd 0.16666666666667 0.46315302045318 0.87500000000000 112.411 > 1 5 Cd 0.50000000000000 0.46315302045318 0.87500000000000 112.411 > 1 6 Cd 0.83333333333333 0.46315302045318 0.87500000000000 112.411 > 1 7 Cd 0.00000000000000 0.03684697954682 0.12500000000000 112.411 > 7 8 Cd 0.33333333333333 0.03684697954682 0.12500000000000 112.411 > 7 9 Cd 0.66666666666667 0.03684697954682 0.12500000000000 112.411 > 7 10 Cd 0.00000000000000 0.03684697954682 0.62500000000000 112.411 > 7 11 Cd 0.33333333333333 0.03684697954682 0.62500000000000 112.411 > 7 12 Cd 0.66666666666667 0.03684697954682 0.62500000000000 112.411 > 7 13 Cd 0.00000000000000 0.96315302045318 0.37500000000000 112.411 > 1 14 Cd 0.33333333333333 0.96315302045318 0.37500000000000 112.411 > 1 15 Cd 0.66666666666667 0.96315302045318 0.37500000000000 112.411 > 1 16 Cd 0.00000000000000 0.96315302045318 0.87500000000000 112.411 > 1 17 Cd 0.33333333333333 0.96315302045318 0.87500000000000 112.411 > 1 18 Cd 0.66666666666667 0.96315302045318 0.87500000000000 112.411 > 1 19 Cd 0.16666666666667 0.53684697954682 0.12500000000000 112.411 > 7 20 Cd 0.50000000000000 0.53684697954682 0.12500000000000 112.411 > 7 21 Cd 0.83333333333333 0.53684697954682 0.12500000000000 112.411 > 7 22 Cd 0.16666666666667 0.53684697954682 0.62500000000000 112.411 > 7 23 Cd 0.50000000000000 0.53684697954682 0.62500000000000 112.411 > 7 24 Cd 0.83333333333333 0.53684697954682 0.62500000000000 112.411 > 7 25 Te 0.00000000000000 0.12572652811162 0.02457603531908 127.600 > 25 26 Te 0.33333333333333 0.12572652811162 0.02457603531908 127.600 > 25 27 Te 0.66666666666667 0.12572652811162 0.02457603531908 127.600 > 25 28 Te 0.00000000000000 0.12572652811162 0.52457603531908 127.600 > 25 29 Te 0.33333333333333 0.12572652811162 0.52457603531908 127.600 > 25 30 Te 0.66666666666667 0.12572652811162 0.52457603531908 127.600 > 25 31 Te 0.16666666666667 0.37427347188838 0.47542396468092 127.600 > 31 32 Te 0.50000000000000 0.37427347188838 0.47542396468092 127.600 > 31 33 Te 0.83333333333333 0.37427347188838 0.47542396468092 127.600 > 31 34 Te 0.16666666666667 0.37427347188838 0.97542396468092 127.600 > 31 35 Te 0.50000000000000 0.37427347188838 0.97542396468092 127.600 > 31 36 Te 0.83333333333333 0.37427347188838 0.97542396468092 127.600 > 31 37 Te 0.16666666666667 0.37427347188838 0.27457603531908 127.600 > 37 38 Te 0.50000000000000 0.37427347188838 0.27457603531908 127.600 > 37 39 Te 0.83333333333333 0.37427347188838 0.27457603531908 127.600 > 37 40 Te 0.16666666666667 0.37427347188838 0.77457603531908 127.600 > 37 41 Te 0.50000000000000 0.37427347188838 0.77457603531908 127.600 > 37 42 Te 0.83333333333333 0.37427347188838 0.77457603531908 127.600 > 37 43 Te 0.00000000000000 0.12572652811162 0.22542396468092 127.600 > 43 44 Te 0.33333333333333 0.12572652811162 0.22542396468092 127.600 > 43 45 Te 0.66666666666667 0.12572652811162 0.22542396468092 127.600 > 43 46 Te 0.00000000000000 0.12572652811162 0.72542396468092 127.600 > 43 47 Te 0.33333333333333 0.12572652811162 0.72542396468092 127.600 > 43 48 Te 0.66666666666667 0.12572652811162 0.72542396468092 127.600 > 43 49 Te 0.16666666666667 0.06803203569102 0.37500000000000 127.600 > 49 50 Te 0.50000000000000 0.06803203569102 0.37500000000000 127.600 > 49 51 Te 0.83333333333333 0.06803203569102 0.37500000000000 127.600 > 49 52 Te 0.16666666666667 0.06803203569102 0.87500000000000 127.600 > 49 53 Te 0.50000000000000 0.06803203569102 0.87500000000000 127.600 > 49 54 Te 0.83333333333333 0.06803203569102 0.87500000000000 127.600 > 49 55 Te 0.00000000000000 0.43196796430898 0.12500000000000 127.600 > 55 56 Te 0.33333333333333 0.43196796430898 0.12500000000000 127.600 > 55 57 Te 0.66666666666667 0.43196796430898 0.12500000000000 127.600 > 55 58 Te 0.00000000000000 0.43196796430898 0.62500000000000 127.600 > 55 59 Te 0.33333333333333 0.43196796430898 0.62500000000000 127.600 > 55 60 Te 0.66666666666667 0.43196796430898 0.62500000000000 127.600 > 55 61 Te 0.16666666666667 0.62572652811162 0.02457603531908 127.600 > 25 62 Te 0.50000000000000 0.62572652811162 0.02457603531908 127.600 > 25 63 Te 0.83333333333333 0.62572652811162 0.02457603531908 127.600 > 25 64 Te 0.16666666666667 0.62572652811162 0.52457603531908 127.600 > 25 65 Te 0.50000000000000 0.62572652811162 0.52457603531908 127.600 > 25 66 Te 0.83333333333333 0.62572652811162 0.52457603531908 127.600 > 25 67 Te 0.00000000000000 0.87427347188838 0.47542396468092 127.600 > 31 68 Te 0.33333333333333 0.87427347188838 0.47542396468092 127.600 > 31 69 Te 0.66666666666667 0.87427347188838 0.47542396468092 127.600 > 31 70 Te 0.00000000000000 0.87427347188838 0.97542396468092 127.600 > 31 71 Te 0.33333333333333 0.87427347188838 0.97542396468092 127.600 > 31 72 Te 0.66666666666667 0.87427347188838 0.97542396468092 127.600 > 31 73 Te 0.00000000000000 0.87427347188838 0.27457603531908 127.600 > 37 74 Te 0.33333333333333 0.87427347188838 0.27457603531908 127.600 > 37 75 Te 0.66666666666667 0.87427347188838 0.27457603531908 127.600 > 37 76 Te 0.00000000000000 0.87427347188838 0.77457603531908 127.600 > 37 77 Te 0.33333333333333 0.87427347188838 0.77457603531908 127.600 > 37 78 Te 0.66666666666667 0.87427347188838 0.77457603531908 127.600 > 37 79 Te 0.16666666666667 0.62572652811162 0.22542396468092 127.600 > 43 80 Te 0.50000000000000 0.62572652811162 0.22542396468092 127.600 > 43 81 Te 0.83333333333333 0.62572652811162 0.22542396468092 127.600 > 43 82 Te 0.16666666666667 0.62572652811162 0.72542396468092 127.600 > 43 83 Te 0.50000000000000 0.62572652811162 0.72542396468092 127.600 > 43 84 Te 0.83333333333333 0.62572652811162 0.72542396468092 127.600 > 43 85 Te 0.00000000000000 0.56803203569102 0.37500000000000 127.600 > 49 86 Te 0.33333333333333 0.56803203569102 0.37500000000000 127.600 > 49 87 Te 0.66666666666667 0.56803203569102 0.37500000000000 127.600 > 49 88 Te 0.00000000000000 0.56803203569102 0.87500000000000 127.600 > 49 89 Te 0.33333333333333 0.56803203569102 0.87500000000000 127.600 > 49 90 Te 0.66666666666667 0.56803203569102 0.87500000000000 127.600 > 49 91 Te 0.16666666666667 0.93196796430898 0.12500000000000 127.600 > 55 92 Te 0.50000000000000 0.93196796430898 0.12500000000000 127.600 > 55 93 Te 0.83333333333333 0.93196796430898 0.12500000000000 127.600 > 55 94 Te 0.16666666666667 0.93196796430898 0.62500000000000 127.600 > 55 95 Te 0.50000000000000 0.93196796430898 0.62500000000000 127.600 > 55 96 Te 0.83333333333333 0.93196796430898 0.62500000000000 127.600 > 55 97 Cs 0.00000000000000 0.25037084006700 0.37500000000000 132.905 > 97 98 Cs 0.33333333333333 0.25037084006700 0.37500000000000 132.905 > 97 99 Cs 0.66666666666667 0.25037084006700 0.37500000000000 132.905 > 97 100 Cs 0.00000000000000 0.25037084006700 0.87500000000000 132.905 > 97 101 Cs 0.33333333333333 0.25037084006700 0.87500000000000 132.905 > 97 102 Cs 0.66666666666667 0.25037084006700 0.87500000000000 132.905 > 97 103 Cs 0.16666666666667 0.24962915993300 0.12500000000000 132.905 > 103 104 Cs 0.50000000000000 0.24962915993300 0.12500000000000 132.905 > 103 105 Cs 0.83333333333333 0.24962915993300 0.12500000000000 132.905 > 103 106 Cs 0.16666666666667 0.24962915993300 0.62500000000000 132.905 > 103 107 Cs 0.50000000000000 0.24962915993300 0.62500000000000 132.905 > 103 108 Cs 0.83333333333333 0.24962915993300 0.62500000000000 132.905 > 103 109 Cs 0.16666666666667 0.75037084006700 0.37500000000000 132.905 > 97 110 Cs 0.50000000000000 0.75037084006700 0.37500000000000 132.905 > 97 111 Cs 0.83333333333333 0.75037084006700 0.37500000000000 132.905 > 97 112 Cs 0.16666666666667 0.75037084006700 0.87500000000000 132.905 > 97 113 Cs 0.50000000000000 0.75037084006700 0.87500000000000 132.905 > 97 114 Cs 0.83333333333333 0.75037084006700 0.87500000000000 132.905 > 97 115 Cs 0.00000000000000 0.74962915993300 0.12500000000000 132.905 > 103 116 Cs 0.33333333333333 0.74962915993300 0.12500000000000 132.905 > 103 117 Cs 0.66666666666667 0.74962915993300 0.12500000000000 132.905 > 103 118 Cs 0.00000000000000 0.74962915993300 0.62500000000000 132.905 > 103 119 Cs 0.33333333333333 0.74962915993300 0.62500000000000 132.905 > 103 120 Cs 0.66666666666667 0.74962915993300 0.62500000000000 132.905 > 103 121 Sm 0.16666666666667 0.00000000000000 0.00000000000000 150.360 > 121 122 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 121 123 Sm 0.83333333333333 0.00000000000000 0.00000000000000 150.360 > 121 124 Sm 0.16666666666667 0.00000000000000 0.50000000000000 150.360 > 121 125 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 121 126 Sm 0.83333333333333 0.00000000000000 0.50000000000000 150.360 > 121 127 Sm 0.16666666666667 0.00000000000000 0.25000000000000 150.360 > 127 128 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 127 129 Sm 0.83333333333333 0.00000000000000 0.25000000000000 150.360 > 127 130 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 127 131 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 127 132 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 127 133 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 121 134 Sm 0.33333333333333 0.50000000000000 0.00000000000000 150.360 > 121 135 Sm 0.66666666666667 0.50000000000000 0.00000000000000 150.360 > 121 136 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 121 137 Sm 0.33333333333333 0.50000000000000 0.50000000000000 150.360 > 121 138 Sm 0.66666666666667 0.50000000000000 0.50000000000000 150.360 > 121 139 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 127 140 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 127 141 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 127 142 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 127 143 Sm 0.33333333333333 0.50000000000000 0.75000000000000 150.360 > 127 144 Sm 0.66666666666667 0.50000000000000 0.75000000000000 150.360 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1543513 0.0000000 0.0000000 0.0000000 5.4363579 0.0000000 0.0000000 0.0000000 8.4407903 -------------------------- Born effective charges -------------------------- 1 Cd 1.9345360 0.0000000 0.0000000 0.0000000 0.7471929 0.0000000 0.0000000 0.0000000 1.9404230 2 Cd 1.9345360 0.0000000 0.0000000 0.0000000 0.7471929 0.0000000 0.0000000 0.0000000 1.9404230 3 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 -0.0810793 0.0000000 -0.0925498 -2.2835000 4 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 -0.0810793 0.0000000 -0.0925498 -2.2835000 5 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 0.0810793 0.0000000 0.0925498 -2.2835000 6 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 0.0810793 0.0000000 0.0925498 -2.2835000 7 Te -2.2134419 0.0000000 0.0000000 0.0000000 -1.1612208 0.0000000 0.0000000 0.0000000 -3.6268954 8 Te -2.2134419 0.0000000 0.0000000 0.0000000 -1.1612208 0.0000000 0.0000000 0.0000000 -3.6268954 9 Cs 1.2424182 0.0000000 0.0000000 0.0000000 1.9451838 0.0000000 0.0000000 0.0000000 1.3789228 10 Cs 1.2424182 0.0000000 0.0000000 0.0000000 1.9451838 0.0000000 0.0000000 0.0000000 1.3789228 11 Sm 5.5732848 0.0000000 0.0000000 0.0000000 1.6926642 0.3229527 0.0000000 0.2719174 4.8745496 12 Sm 5.5732848 0.0000000 0.0000000 0.0000000 1.6926642 -0.3229527 0.0000000 -0.2719174 4.8745496 ---------------------------------------------------------------------------- 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[ 97, 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[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:26]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.259433329999999 -8.346358065000002 0.000000000000000 b 2.259433329999999 8.346358065000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.746158180000000 Atomic positions (fractional): 1 Cd 0.03684697954682 0.96315302045318 0.75000000000000 112.411 2 Cd 0.96315302045318 0.03684697954682 0.25000000000000 112.411 3 Te 0.87427347188838 0.12572652811162 0.04915207063816 127.600 4 Te 0.12572652811162 0.87427347188838 0.95084792936184 127.600 5 Te 0.12572652811162 0.87427347188838 0.54915207063816 127.600 6 Te 0.87427347188838 0.12572652811162 0.45084792936184 127.600 7 Te 0.43196796430898 0.56803203569102 0.75000000000000 127.600 8 Te 0.56803203569102 0.43196796430898 0.25000000000000 127.600 9 Cs 0.74962915993300 0.25037084006700 0.75000000000000 132.905 10 Cs 0.25037084006700 0.74962915993300 0.25000000000000 132.905 11 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 12 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.556599979999996 0.000000000000000 0.000000000000000 b 0.000000000000000 16.692716130000004 0.000000000000000 c 0.000000000000000 0.000000000000000 23.492316360000000 Atomic positions (fractional): 1 Cd 0.16666666666667 0.46315302045318 0.37500000000000 112.411 > 1 2 Cd 0.50000000000000 0.46315302045318 0.37500000000000 112.411 > 1 3 Cd 0.83333333333333 0.46315302045318 0.37500000000000 112.411 > 1 4 Cd 0.16666666666667 0.46315302045318 0.87500000000000 112.411 > 1 5 Cd 0.50000000000000 0.46315302045318 0.87500000000000 112.411 > 1 6 Cd 0.83333333333333 0.46315302045318 0.87500000000000 112.411 > 1 7 Cd 0.00000000000000 0.03684697954682 0.12500000000000 112.411 > 7 8 Cd 0.33333333333333 0.03684697954682 0.12500000000000 112.411 > 7 9 Cd 0.66666666666667 0.03684697954682 0.12500000000000 112.411 > 7 10 Cd 0.00000000000000 0.03684697954682 0.62500000000000 112.411 > 7 11 Cd 0.33333333333333 0.03684697954682 0.62500000000000 112.411 > 7 12 Cd 0.66666666666667 0.03684697954682 0.62500000000000 112.411 > 7 13 Cd 0.00000000000000 0.96315302045318 0.37500000000000 112.411 > 1 14 Cd 0.33333333333333 0.96315302045318 0.37500000000000 112.411 > 1 15 Cd 0.66666666666667 0.96315302045318 0.37500000000000 112.411 > 1 16 Cd 0.00000000000000 0.96315302045318 0.87500000000000 112.411 > 1 17 Cd 0.33333333333333 0.96315302045318 0.87500000000000 112.411 > 1 18 Cd 0.66666666666667 0.96315302045318 0.87500000000000 112.411 > 1 19 Cd 0.16666666666667 0.53684697954682 0.12500000000000 112.411 > 7 20 Cd 0.50000000000000 0.53684697954682 0.12500000000000 112.411 > 7 21 Cd 0.83333333333333 0.53684697954682 0.12500000000000 112.411 > 7 22 Cd 0.16666666666667 0.53684697954682 0.62500000000000 112.411 > 7 23 Cd 0.50000000000000 0.53684697954682 0.62500000000000 112.411 > 7 24 Cd 0.83333333333333 0.53684697954682 0.62500000000000 112.411 > 7 25 Te 0.00000000000000 0.12572652811162 0.02457603531908 127.600 > 25 26 Te 0.33333333333333 0.12572652811162 0.02457603531908 127.600 > 25 27 Te 0.66666666666667 0.12572652811162 0.02457603531908 127.600 > 25 28 Te 0.00000000000000 0.12572652811162 0.52457603531908 127.600 > 25 29 Te 0.33333333333333 0.12572652811162 0.52457603531908 127.600 > 25 30 Te 0.66666666666667 0.12572652811162 0.52457603531908 127.600 > 25 31 Te 0.16666666666667 0.37427347188838 0.47542396468092 127.600 > 31 32 Te 0.50000000000000 0.37427347188838 0.47542396468092 127.600 > 31 33 Te 0.83333333333333 0.37427347188838 0.47542396468092 127.600 > 31 34 Te 0.16666666666667 0.37427347188838 0.97542396468092 127.600 > 31 35 Te 0.50000000000000 0.37427347188838 0.97542396468092 127.600 > 31 36 Te 0.83333333333333 0.37427347188838 0.97542396468092 127.600 > 31 37 Te 0.16666666666667 0.37427347188838 0.27457603531908 127.600 > 37 38 Te 0.50000000000000 0.37427347188838 0.27457603531908 127.600 > 37 39 Te 0.83333333333333 0.37427347188838 0.27457603531908 127.600 > 37 40 Te 0.16666666666667 0.37427347188838 0.77457603531908 127.600 > 37 41 Te 0.50000000000000 0.37427347188838 0.77457603531908 127.600 > 37 42 Te 0.83333333333333 0.37427347188838 0.77457603531908 127.600 > 37 43 Te 0.00000000000000 0.12572652811162 0.22542396468092 127.600 > 43 44 Te 0.33333333333333 0.12572652811162 0.22542396468092 127.600 > 43 45 Te 0.66666666666667 0.12572652811162 0.22542396468092 127.600 > 43 46 Te 0.00000000000000 0.12572652811162 0.72542396468092 127.600 > 43 47 Te 0.33333333333333 0.12572652811162 0.72542396468092 127.600 > 43 48 Te 0.66666666666667 0.12572652811162 0.72542396468092 127.600 > 43 49 Te 0.16666666666667 0.06803203569102 0.37500000000000 127.600 > 49 50 Te 0.50000000000000 0.06803203569102 0.37500000000000 127.600 > 49 51 Te 0.83333333333333 0.06803203569102 0.37500000000000 127.600 > 49 52 Te 0.16666666666667 0.06803203569102 0.87500000000000 127.600 > 49 53 Te 0.50000000000000 0.06803203569102 0.87500000000000 127.600 > 49 54 Te 0.83333333333333 0.06803203569102 0.87500000000000 127.600 > 49 55 Te 0.00000000000000 0.43196796430898 0.12500000000000 127.600 > 55 56 Te 0.33333333333333 0.43196796430898 0.12500000000000 127.600 > 55 57 Te 0.66666666666667 0.43196796430898 0.12500000000000 127.600 > 55 58 Te 0.00000000000000 0.43196796430898 0.62500000000000 127.600 > 55 59 Te 0.33333333333333 0.43196796430898 0.62500000000000 127.600 > 55 60 Te 0.66666666666667 0.43196796430898 0.62500000000000 127.600 > 55 61 Te 0.16666666666667 0.62572652811162 0.02457603531908 127.600 > 25 62 Te 0.50000000000000 0.62572652811162 0.02457603531908 127.600 > 25 63 Te 0.83333333333333 0.62572652811162 0.02457603531908 127.600 > 25 64 Te 0.16666666666667 0.62572652811162 0.52457603531908 127.600 > 25 65 Te 0.50000000000000 0.62572652811162 0.52457603531908 127.600 > 25 66 Te 0.83333333333333 0.62572652811162 0.52457603531908 127.600 > 25 67 Te 0.00000000000000 0.87427347188838 0.47542396468092 127.600 > 31 68 Te 0.33333333333333 0.87427347188838 0.47542396468092 127.600 > 31 69 Te 0.66666666666667 0.87427347188838 0.47542396468092 127.600 > 31 70 Te 0.00000000000000 0.87427347188838 0.97542396468092 127.600 > 31 71 Te 0.33333333333333 0.87427347188838 0.97542396468092 127.600 > 31 72 Te 0.66666666666667 0.87427347188838 0.97542396468092 127.600 > 31 73 Te 0.00000000000000 0.87427347188838 0.27457603531908 127.600 > 37 74 Te 0.33333333333333 0.87427347188838 0.27457603531908 127.600 > 37 75 Te 0.66666666666667 0.87427347188838 0.27457603531908 127.600 > 37 76 Te 0.00000000000000 0.87427347188838 0.77457603531908 127.600 > 37 77 Te 0.33333333333333 0.87427347188838 0.77457603531908 127.600 > 37 78 Te 0.66666666666667 0.87427347188838 0.77457603531908 127.600 > 37 79 Te 0.16666666666667 0.62572652811162 0.22542396468092 127.600 > 43 80 Te 0.50000000000000 0.62572652811162 0.22542396468092 127.600 > 43 81 Te 0.83333333333333 0.62572652811162 0.22542396468092 127.600 > 43 82 Te 0.16666666666667 0.62572652811162 0.72542396468092 127.600 > 43 83 Te 0.50000000000000 0.62572652811162 0.72542396468092 127.600 > 43 84 Te 0.83333333333333 0.62572652811162 0.72542396468092 127.600 > 43 85 Te 0.00000000000000 0.56803203569102 0.37500000000000 127.600 > 49 86 Te 0.33333333333333 0.56803203569102 0.37500000000000 127.600 > 49 87 Te 0.66666666666667 0.56803203569102 0.37500000000000 127.600 > 49 88 Te 0.00000000000000 0.56803203569102 0.87500000000000 127.600 > 49 89 Te 0.33333333333333 0.56803203569102 0.87500000000000 127.600 > 49 90 Te 0.66666666666667 0.56803203569102 0.87500000000000 127.600 > 49 91 Te 0.16666666666667 0.93196796430898 0.12500000000000 127.600 > 55 92 Te 0.50000000000000 0.93196796430898 0.12500000000000 127.600 > 55 93 Te 0.83333333333333 0.93196796430898 0.12500000000000 127.600 > 55 94 Te 0.16666666666667 0.93196796430898 0.62500000000000 127.600 > 55 95 Te 0.50000000000000 0.93196796430898 0.62500000000000 127.600 > 55 96 Te 0.83333333333333 0.93196796430898 0.62500000000000 127.600 > 55 97 Cs 0.00000000000000 0.25037084006700 0.37500000000000 132.905 > 97 98 Cs 0.33333333333333 0.25037084006700 0.37500000000000 132.905 > 97 99 Cs 0.66666666666667 0.25037084006700 0.37500000000000 132.905 > 97 100 Cs 0.00000000000000 0.25037084006700 0.87500000000000 132.905 > 97 101 Cs 0.33333333333333 0.25037084006700 0.87500000000000 132.905 > 97 102 Cs 0.66666666666667 0.25037084006700 0.87500000000000 132.905 > 97 103 Cs 0.16666666666667 0.24962915993300 0.12500000000000 132.905 > 103 104 Cs 0.50000000000000 0.24962915993300 0.12500000000000 132.905 > 103 105 Cs 0.83333333333333 0.24962915993300 0.12500000000000 132.905 > 103 106 Cs 0.16666666666667 0.24962915993300 0.62500000000000 132.905 > 103 107 Cs 0.50000000000000 0.24962915993300 0.62500000000000 132.905 > 103 108 Cs 0.83333333333333 0.24962915993300 0.62500000000000 132.905 > 103 109 Cs 0.16666666666667 0.75037084006700 0.37500000000000 132.905 > 97 110 Cs 0.50000000000000 0.75037084006700 0.37500000000000 132.905 > 97 111 Cs 0.83333333333333 0.75037084006700 0.37500000000000 132.905 > 97 112 Cs 0.16666666666667 0.75037084006700 0.87500000000000 132.905 > 97 113 Cs 0.50000000000000 0.75037084006700 0.87500000000000 132.905 > 97 114 Cs 0.83333333333333 0.75037084006700 0.87500000000000 132.905 > 97 115 Cs 0.00000000000000 0.74962915993300 0.12500000000000 132.905 > 103 116 Cs 0.33333333333333 0.74962915993300 0.12500000000000 132.905 > 103 117 Cs 0.66666666666667 0.74962915993300 0.12500000000000 132.905 > 103 118 Cs 0.00000000000000 0.74962915993300 0.62500000000000 132.905 > 103 119 Cs 0.33333333333333 0.74962915993300 0.62500000000000 132.905 > 103 120 Cs 0.66666666666667 0.74962915993300 0.62500000000000 132.905 > 103 121 Sm 0.16666666666667 0.00000000000000 0.00000000000000 150.360 > 121 122 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 121 123 Sm 0.83333333333333 0.00000000000000 0.00000000000000 150.360 > 121 124 Sm 0.16666666666667 0.00000000000000 0.50000000000000 150.360 > 121 125 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 121 126 Sm 0.83333333333333 0.00000000000000 0.50000000000000 150.360 > 121 127 Sm 0.16666666666667 0.00000000000000 0.25000000000000 150.360 > 127 128 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 127 129 Sm 0.83333333333333 0.00000000000000 0.25000000000000 150.360 > 127 130 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 127 131 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 127 132 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 127 133 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 121 134 Sm 0.33333333333333 0.50000000000000 0.00000000000000 150.360 > 121 135 Sm 0.66666666666667 0.50000000000000 0.00000000000000 150.360 > 121 136 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 121 137 Sm 0.33333333333333 0.50000000000000 0.50000000000000 150.360 > 121 138 Sm 0.66666666666667 0.50000000000000 0.50000000000000 150.360 > 121 139 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 127 140 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 127 141 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 127 142 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 127 143 Sm 0.33333333333333 0.50000000000000 0.75000000000000 150.360 > 127 144 Sm 0.66666666666667 0.50000000000000 0.75000000000000 150.360 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1543513 0.0000000 0.0000000 0.0000000 5.4363579 0.0000000 0.0000000 0.0000000 8.4407903 -------------------------- Born effective charges -------------------------- 1 Cd 1.9345360 0.0000000 0.0000000 0.0000000 0.7471929 0.0000000 0.0000000 0.0000000 1.9404230 2 Cd 1.9345360 0.0000000 0.0000000 0.0000000 0.7471929 0.0000000 0.0000000 0.0000000 1.9404230 3 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 -0.0810793 0.0000000 -0.0925498 -2.2835000 4 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 -0.0810793 0.0000000 -0.0925498 -2.2835000 5 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 0.0810793 0.0000000 0.0925498 -2.2835000 6 Te -3.2683985 0.0000000 0.0000000 0.0000000 -1.6119101 0.0810793 0.0000000 0.0925498 -2.2835000 7 Te -2.2134419 0.0000000 0.0000000 0.0000000 -1.1612208 0.0000000 0.0000000 0.0000000 -3.6268954 8 Te -2.2134419 0.0000000 0.0000000 0.0000000 -1.1612208 0.0000000 0.0000000 0.0000000 -3.6268954 9 Cs 1.2424182 0.0000000 0.0000000 0.0000000 1.9451838 0.0000000 0.0000000 0.0000000 1.3789228 10 Cs 1.2424182 0.0000000 0.0000000 0.0000000 1.9451838 0.0000000 0.0000000 0.0000000 1.3789228 11 Sm 5.5732848 0.0000000 0.0000000 0.0000000 1.6926642 0.3229527 0.0000000 0.2719174 4.8745496 12 Sm 5.5732848 0.0000000 0.0000000 0.0000000 1.6926642 -0.3229527 0.0000000 -0.2719174 4.8745496 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zyz) 0.00000001 (zyz) 0.00000001 (zzy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/108) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 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 0.687 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.556 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/108) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 15.757 2.410 0.000) 15.941 0.330 ( 15.944 -0.657 0.000) 15.958 0.537 ( 23.684 -6.469 0.000) 24.551 0.752 ( 5.996 0.203 0.000) 6.000 1.072 ( -0.793 0.656 0.000) 1.029 1.141 ( 2.926 1.105 0.000) 3.127 1.160 ( 2.036 -1.110 0.000) 2.319 1.422 ( 8.204 1.830 0.000) 8.406 1.471 ( 1.474 3.053 0.000) 3.390 1.542 ( -2.249 1.596 0.000) 2.758 1.573 ( 1.386 1.116 0.000) 1.779 1.578 ( -1.576 -2.329 0.000) 2.812 1.589 ( 1.532 -1.706 0.000) 2.293 1.607 ( 3.432 1.474 0.000) 3.735 1.760 ( 3.917 -1.409 0.000) 4.163 1.789 ( -0.359 0.070 0.000) 0.365 1.808 ( -1.375 -1.239 0.000) 1.851 2.588 ( 1.421 -0.082 0.000) 1.423 2.603 ( -1.781 -0.371 0.000) 1.819 2.633 ( 6.012 -0.043 0.000) 6.012 2.825 ( 2.984 0.129 0.000) 2.986 2.936 ( 2.915 0.026 0.000) 2.915 3.049 ( -3.533 -0.119 0.000) 3.535 3.124 ( -0.745 0.338 0.000) 0.818 3.469 ( 3.646 5.066 0.000) 6.242 3.489 ( 0.162 -0.047 0.000) 0.169 3.563 ( -1.162 0.498 0.000) 1.264 3.568 ( -2.104 -0.319 0.000) 2.128 3.630 ( 0.411 0.045 0.000) 0.413 3.700 ( -4.842 -0.433 0.000) 4.861 3.920 ( 2.759 0.774 0.000) 2.865 4.170 ( -3.546 2.246 0.000) 4.197 4.348 ( 5.992 11.286 0.000) 12.778 4.780 ( 1.393 0.993 0.000) 1.711 4.812 ( -6.282 -5.551 0.000) 8.383 4.866 ( -2.604 -1.008 0.000) 2.792 ======================= Grid point 2 (3/108) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 14.803 4.107 0.000) 15.362 0.642 ( 14.458 -0.666 0.000) 14.473 0.899 ( 8.041 0.075 0.000) 8.042 0.978 ( 15.265 -4.613 0.000) 15.947 1.059 ( 0.580 1.618 0.000) 1.719 1.194 ( 2.700 -0.856 0.000) 2.833 1.267 ( 9.144 1.414 0.000) 9.253 1.440 ( -1.503 5.995 0.000) 6.181 1.463 ( -4.186 0.698 0.000) 4.244 1.494 ( -3.171 -1.465 0.000) 3.493 1.580 ( 0.603 3.429 0.000) 3.482 1.609 ( -0.866 -4.707 0.000) 4.786 1.683 ( 12.127 1.238 0.000) 12.190 1.728 ( 6.674 -0.177 0.000) 6.676 1.780 ( -0.462 -0.177 0.000) 0.494 1.797 ( 0.417 -3.153 0.000) 3.180 1.902 ( 8.406 -0.729 0.000) 8.438 2.579 ( -0.689 -0.930 0.000) 1.157 2.616 ( 0.931 -0.105 0.000) 0.937 2.713 ( 1.491 -0.089 0.000) 1.493 2.889 ( 2.831 0.066 0.000) 2.832 2.979 ( -2.851 -0.285 0.000) 2.865 3.052 ( 7.709 0.041 0.000) 7.709 3.102 ( -1.215 0.272 0.000) 1.245 3.438 ( -4.744 0.124 0.000) 4.745 3.506 ( -3.548 -0.117 0.000) 3.550 3.527 ( 1.631 1.343 0.000) 2.112 3.546 ( -0.298 0.373 0.000) 0.477 3.577 ( -4.616 0.056 0.000) 4.616 3.667 ( 2.920 0.673 0.000) 2.996 3.989 ( 3.744 0.443 0.000) 3.770 4.081 ( -4.139 1.027 0.000) 4.265 4.401 ( 3.850 6.122 0.000) 7.232 4.684 ( -8.087 -2.392 0.000) 8.433 4.789 ( -2.040 0.853 0.000) 2.211 4.828 ( 0.613 -0.749 0.000) 0.968 ======================= Grid point 3 (4/108) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 11.244 6.014 0.000) 12.751 0.903 ( 10.570 -0.251 0.000) 10.573 1.040 ( 5.198 1.587 0.000) 5.435 1.100 ( 4.554 -0.444 0.000) 4.576 1.165 ( 4.261 1.182 0.000) 4.422 1.278 ( 2.143 -3.777 0.000) 4.342 1.366 ( -4.756 -0.212 0.000) 4.761 1.378 ( 0.426 7.577 0.000) 7.589 1.394 ( 3.328 4.844 0.000) 5.877 1.417 ( -5.047 -2.564 0.000) 5.661 1.581 ( -1.995 -1.703 0.000) 2.623 1.708 ( 11.648 -4.947 0.000) 12.655 1.754 ( -1.351 0.338 0.000) 1.392 1.762 ( -2.504 -5.587 0.000) 6.122 1.929 ( 7.698 -1.908 0.000) 7.931 1.935 ( 11.133 1.074 0.000) 11.185 2.048 ( 4.722 -0.343 0.000) 4.735 2.586 ( 0.838 -0.445 0.000) 0.949 2.614 ( -1.314 0.013 0.000) 1.314 2.734 ( 1.800 -0.062 0.000) 1.801 2.901 ( -2.762 -0.073 0.000) 2.762 2.968 ( 2.471 -0.153 0.000) 2.476 3.078 ( -0.933 -0.135 0.000) 0.943 3.188 ( 5.148 -0.032 0.000) 5.148 3.298 ( -6.409 -0.005 0.000) 6.409 3.438 ( -2.984 0.031 0.000) 2.984 3.542 ( 0.312 0.193 0.000) 0.367 3.553 ( 0.914 0.197 0.000) 0.935 3.556 ( 1.834 0.183 0.000) 1.844 3.711 ( 1.145 1.074 0.000) 1.569 4.004 ( -2.892 0.290 0.000) 2.907 4.049 ( 2.152 0.311 0.000) 2.174 4.430 ( 1.593 4.223 0.000) 4.514 4.533 ( -7.302 -1.176 0.000) 7.396 4.725 ( -3.346 -0.598 0.000) 3.399 4.867 ( 2.391 0.857 0.000) 2.540 ======================= Grid point 4 (5/108) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 2.198 6.658 0.000) 7.012 1.021 ( 0.876 0.809 0.000) 1.192 1.120 ( 3.407 1.663 0.000) 3.791 1.173 ( -0.737 4.272 0.000) 4.335 1.178 ( 0.909 -1.396 0.000) 1.666 1.273 ( -0.067 2.040 0.000) 2.041 1.326 ( -0.924 -3.429 0.000) 3.551 1.351 ( 0.879 -0.526 0.000) 1.025 1.393 ( 4.611 2.753 0.000) 5.370 1.494 ( 2.087 -1.664 0.000) 2.669 1.550 ( 1.694 -1.461 0.000) 2.237 1.711 ( -2.728 0.297 0.000) 2.744 1.721 ( -4.582 -6.597 0.000) 8.032 1.966 ( 9.071 -2.585 0.000) 9.432 2.029 ( -0.169 0.387 0.000) 0.423 2.088 ( 4.416 0.728 0.000) 4.476 2.120 ( 4.079 -2.303 0.000) 4.685 2.572 ( -2.339 0.093 0.000) 2.341 2.613 ( 1.773 0.437 0.000) 1.826 2.795 ( -6.237 -0.612 0.000) 6.267 2.813 ( 5.870 0.154 0.000) 5.872 3.067 ( -0.352 -0.306 0.000) 0.467 3.079 ( 7.791 0.032 0.000) 7.791 3.224 ( -1.521 0.239 0.000) 1.539 3.264 ( 2.797 -0.149 0.000) 2.801 3.393 ( -1.456 0.092 0.000) 1.459 3.537 ( -1.301 0.387 0.000) 1.357 3.562 ( -0.467 -0.003 0.000) 0.467 3.614 ( 3.421 -0.021 0.000) 3.421 3.709 ( 0.117 0.254 0.000) 0.280 3.956 ( -2.238 0.060 0.000) 2.239 4.072 ( 0.379 0.140 0.000) 0.404 4.384 ( -4.704 0.054 0.000) 4.704 4.452 ( -0.374 2.129 0.000) 2.161 4.672 ( -2.166 -0.546 0.000) 2.233 4.904 ( 1.592 0.813 0.000) 1.788 ======================= Grid point 5 (6/108) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -2.716 3.180 0.000) 4.182 0.977 ( -2.744 -0.249 0.000) 2.755 1.152 ( 2.336 3.389 0.000) 4.116 1.181 ( 2.054 0.234 0.000) 2.068 1.182 ( -1.760 -2.835 0.000) 3.336 1.250 ( -1.000 3.017 0.000) 3.178 1.318 ( 0.032 -1.407 0.000) 1.408 1.439 ( -0.566 0.645 0.000) 0.859 1.449 ( 4.419 -0.434 0.000) 4.441 1.522 ( 2.861 -1.891 0.000) 3.429 1.637 ( 2.175 1.119 0.000) 2.446 1.647 ( -2.814 0.257 0.000) 2.826 1.678 ( -1.358 -3.957 0.000) 4.183 1.974 ( -2.715 0.236 0.000) 2.726 2.071 ( 1.516 -0.202 0.000) 1.530 2.128 ( 0.575 0.220 0.000) 0.616 2.215 ( 2.753 -1.360 0.000) 3.070 2.535 ( -1.016 0.046 0.000) 1.017 2.648 ( 1.973 1.077 0.000) 2.248 2.703 ( -3.223 -1.374 0.000) 3.503 2.923 ( 3.643 0.142 0.000) 3.646 3.064 ( -0.104 -0.124 0.000) 0.162 3.208 ( -0.245 0.221 0.000) 0.331 3.239 ( 6.610 0.211 0.000) 6.614 3.311 ( 1.664 -0.098 0.000) 1.667 3.375 ( -0.347 0.026 0.000) 0.347 3.473 ( -4.014 0.004 0.000) 4.014 3.536 ( -1.442 -0.041 0.000) 1.443 3.672 ( 1.809 -0.022 0.000) 1.809 3.736 ( 1.886 -0.010 0.000) 1.886 3.907 ( -2.116 0.036 0.000) 2.117 4.072 ( -0.110 -0.004 0.000) 0.110 4.310 ( -2.148 -0.083 0.000) 2.149 4.440 ( -0.082 0.928 0.000) 0.932 4.645 ( -0.722 -0.210 0.000) 0.752 4.921 ( 0.494 0.320 0.000) 0.589 ======================= Grid point 12 (7/108) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 14.968 -0.000 0.000) 14.968 0.638 ( 14.573 -0.000 0.000) 14.573 0.900 ( 8.001 -0.000 0.000) 8.001 0.949 ( 16.798 -0.000 0.000) 16.798 1.069 ( 0.455 -0.000 0.000) 0.455 1.189 ( 1.671 -0.000 0.000) 1.671 1.274 ( 10.311 -0.000 0.000) 10.311 1.470 ( -3.943 0.000 0.000) 3.943 1.483 ( -4.177 0.000 0.000) 4.177 1.484 ( -1.172 0.000 0.000) 1.172 1.572 ( -1.839 0.000 0.000) 1.839 1.603 ( 1.070 -0.000 0.000) 1.070 1.690 ( 12.743 -0.000 0.000) 12.743 1.726 ( 5.670 -0.000 0.000) 5.670 1.777 ( -0.220 0.000 0.000) 0.220 1.779 ( -0.758 0.000 0.000) 0.758 1.898 ( 8.775 -0.000 0.000) 8.775 2.574 ( -0.583 0.000 0.000) 0.583 2.616 ( 0.959 -0.000 0.000) 0.959 2.712 ( 1.488 -0.000 0.000) 1.488 2.890 ( 2.788 -0.000 0.000) 2.788 2.977 ( -2.856 0.000 0.000) 2.856 3.052 ( 7.704 -0.000 0.000) 7.704 3.103 ( -1.339 0.000 0.000) 1.339 3.439 ( -4.801 0.000 0.000) 4.801 3.506 ( -3.517 0.000 0.000) 3.517 3.535 ( 0.847 -0.000 0.000) 0.847 3.548 ( -0.355 0.000 0.000) 0.355 3.577 ( -4.710 0.000 0.000) 4.710 3.671 ( 3.289 -0.000 0.000) 3.289 3.991 ( 3.667 -0.000 0.000) 3.667 4.087 ( -4.535 0.000 0.000) 4.535 4.439 ( 2.446 -0.000 0.000) 2.446 4.668 ( -7.402 0.000 0.000) 7.402 4.795 ( -3.843 0.000 0.000) 3.843 4.823 ( 2.452 -0.000 0.000) 2.452 ======================= Grid point 13 (8/108) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 11.531 2.842 0.000) 11.876 0.902 ( 10.969 -0.068 0.000) 10.969 1.052 ( 6.662 0.626 0.000) 6.691 1.096 ( 2.528 -0.200 0.000) 2.536 1.173 ( 5.939 0.398 0.000) 5.953 1.238 ( 2.819 -2.533 0.000) 3.790 1.369 ( -5.221 0.547 0.000) 5.250 1.393 ( -4.920 -1.592 0.000) 5.171 1.428 ( 1.238 2.125 0.000) 2.459 1.476 ( 1.029 8.324 0.000) 8.388 1.551 ( -1.533 -4.761 0.000) 5.001 1.672 ( 9.590 -0.538 0.000) 9.605 1.703 ( -2.597 -4.610 0.000) 5.291 1.756 ( -1.489 0.136 0.000) 1.495 1.915 ( 8.179 -0.614 0.000) 8.202 1.943 ( 11.055 0.378 0.000) 11.062 2.045 ( 4.610 -0.155 0.000) 4.612 2.582 ( 1.206 -0.154 0.000) 1.216 2.614 ( -1.263 0.004 0.000) 1.263 2.734 ( 1.860 -0.023 0.000) 1.860 2.901 ( -2.726 -0.025 0.000) 2.726 2.967 ( 2.497 -0.060 0.000) 2.497 3.077 ( -1.068 -0.051 0.000) 1.070 3.188 ( 5.105 -0.011 0.000) 5.105 3.298 ( -6.402 0.003 0.000) 6.402 3.438 ( -2.927 0.011 0.000) 2.927 3.543 ( 0.398 0.080 0.000) 0.406 3.555 ( 0.804 0.073 0.000) 0.807 3.558 ( 1.665 0.073 0.000) 1.666 3.719 ( 0.841 0.362 0.000) 0.916 4.006 ( -3.130 0.100 0.000) 3.131 4.051 ( 2.093 0.110 0.000) 2.096 4.468 ( 0.827 2.353 0.000) 2.495 4.519 ( -7.112 -1.188 0.000) 7.211 4.721 ( -3.365 -0.205 0.000) 3.371 4.873 ( 2.424 0.302 0.000) 2.443 ======================= Grid point 14 (9/108) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 1.442 4.566 0.000) 4.788 1.028 ( 0.476 0.408 0.000) 0.627 1.138 ( 3.115 1.259 0.000) 3.359 1.168 ( 2.426 -0.163 0.000) 2.432 1.208 ( -1.504 1.756 0.000) 2.312 1.288 ( 1.956 0.671 0.000) 2.068 1.288 ( -2.866 -3.060 0.000) 4.192 1.348 ( 2.202 -0.128 0.000) 2.206 1.433 ( 2.557 4.387 0.000) 5.078 1.492 ( -1.181 1.358 0.000) 1.800 1.532 ( 4.632 -1.994 0.000) 5.042 1.643 ( -4.341 -7.195 0.000) 8.403 1.713 ( -2.733 0.167 0.000) 2.738 1.939 ( 9.401 -2.015 0.000) 9.615 2.039 ( 2.477 1.132 0.000) 2.724 2.095 ( 4.137 0.415 0.000) 4.158 2.097 ( 2.820 -1.814 0.000) 3.353 2.573 ( -2.342 0.052 0.000) 2.343 2.617 ( 2.099 0.247 0.000) 2.113 2.789 ( -6.735 -0.377 0.000) 6.746 2.815 ( 5.946 0.094 0.000) 5.947 3.064 ( -0.309 -0.183 0.000) 0.359 3.079 ( 7.935 0.001 0.000) 7.935 3.227 ( -1.407 0.154 0.000) 1.415 3.263 ( 2.776 -0.089 0.000) 2.778 3.393 ( -1.478 0.054 0.000) 1.479 3.541 ( -1.370 0.247 0.000) 1.392 3.562 ( -0.525 -0.001 0.000) 0.525 3.614 ( 3.398 -0.011 0.000) 3.398 3.712 ( -0.206 0.131 0.000) 0.244 3.956 ( -2.257 0.031 0.000) 2.258 4.073 ( 0.276 0.076 0.000) 0.286 4.385 ( -5.201 0.008 0.000) 5.201 4.471 ( -0.477 1.294 0.000) 1.379 4.667 ( -2.030 -0.306 0.000) 2.053 4.911 ( 1.403 0.466 0.000) 1.479 ======================= Grid point 15 (10/108) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -5.108 3.489 0.000) 6.186 0.979 ( -2.274 0.511 0.000) 2.331 1.146 ( -2.566 -2.723 0.000) 3.742 1.178 ( -0.400 -0.455 0.000) 0.606 1.195 ( 2.422 3.494 0.000) 4.251 1.282 ( -1.932 2.602 0.000) 3.240 1.299 ( 1.384 -2.059 0.000) 2.481 1.441 ( -1.625 -0.059 0.000) 1.626 1.444 ( 4.580 -0.400 0.000) 4.597 1.517 ( 5.062 0.668 0.000) 5.106 1.615 ( -1.241 -4.160 0.000) 4.341 1.650 ( -2.905 0.224 0.000) 2.913 1.655 ( 4.249 -0.487 0.000) 4.277 1.976 ( -2.039 -0.035 0.000) 2.039 2.075 ( 1.291 0.831 0.000) 1.535 2.130 ( 0.351 0.167 0.000) 0.389 2.200 ( 4.133 -1.337 0.000) 4.344 2.536 ( -1.060 0.031 0.000) 1.060 2.657 ( 1.464 0.522 0.000) 1.555 2.691 ( -2.584 -0.887 0.000) 2.732 2.924 ( 3.523 0.102 0.000) 3.525 3.063 ( 0.027 -0.086 0.000) 0.090 3.210 ( -0.438 0.158 0.000) 0.466 3.241 ( 6.558 0.167 0.000) 6.560 3.311 ( 1.752 -0.071 0.000) 1.753 3.375 ( -0.383 0.014 0.000) 0.383 3.473 ( -4.160 0.002 0.000) 4.160 3.536 ( -1.415 -0.031 0.000) 1.416 3.672 ( 1.833 -0.004 0.000) 1.833 3.736 ( 1.885 -0.008 0.000) 1.885 3.907 ( -2.144 0.024 0.000) 2.144 4.072 ( -0.132 -0.013 0.000) 0.133 4.309 ( -2.059 -0.046 0.000) 2.059 4.450 ( -0.971 0.702 0.000) 1.198 4.643 ( -0.522 -0.157 0.000) 0.545 4.924 ( 0.189 0.242 0.000) 0.307 ======================= Grid point 16 (11/108) ======================= q-point: (-0.55 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.298 -1.578 0.000) 1.606 0.985 ( 2.957 1.281 0.000) 3.223 1.113 ( -1.806 -3.668 0.000) 4.089 1.164 ( -3.170 -2.869 0.000) 4.275 1.214 ( 0.550 2.646 0.000) 2.702 1.229 ( -0.964 -0.607 0.000) 1.139 1.330 ( 1.574 0.904 0.000) 1.815 1.430 ( -0.383 -0.718 0.000) 0.813 1.453 ( -4.119 0.230 0.000) 4.125 1.556 ( -0.411 4.063 0.000) 4.084 1.615 ( -1.800 -2.449 0.000) 3.039 1.645 ( 2.643 -0.188 0.000) 2.650 1.709 ( 2.985 1.223 0.000) 3.226 1.976 ( 2.452 0.808 0.000) 2.581 2.076 ( -0.811 0.477 0.000) 0.941 2.125 ( -0.830 -0.205 0.000) 0.855 2.228 ( -1.483 1.119 0.000) 1.858 2.535 ( 0.968 -0.047 0.000) 0.969 2.635 ( -1.888 -1.182 0.000) 2.227 2.718 ( 3.318 1.264 0.000) 3.551 2.921 ( -3.763 -0.137 0.000) 3.766 3.065 ( 0.235 0.124 0.000) 0.266 3.206 ( 0.058 -0.216 0.000) 0.223 3.236 ( -6.696 -0.188 0.000) 6.698 3.313 ( -1.573 0.097 0.000) 1.576 3.375 ( 0.314 -0.033 0.000) 0.315 3.473 ( 3.855 -0.006 0.000) 3.855 3.537 ( 1.472 0.038 0.000) 1.472 3.672 ( -1.784 0.039 0.000) 1.785 3.737 ( -1.892 0.008 0.000) 1.892 3.907 ( 2.087 -0.039 0.000) 2.088 4.072 ( 0.088 -0.010 0.000) 0.088 4.311 ( 2.268 0.102 0.000) 2.270 4.430 ( -0.917 -0.866 0.000) 1.262 4.647 ( 0.950 0.197 0.000) 0.970 4.918 ( -0.836 -0.298 0.000) 0.888 ======================= Grid point 17 (12/108) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -2.938 -6.680 0.000) 7.297 1.011 ( -1.472 -0.991 0.000) 1.775 1.105 ( -3.018 -1.031 0.000) 3.189 1.123 ( -1.197 -4.613 0.000) 4.765 1.195 ( -0.354 1.684 0.000) 1.721 1.245 ( 1.086 -2.832 0.000) 3.033 1.347 ( -3.772 0.535 0.000) 3.810 1.371 ( 3.763 3.008 0.000) 4.817 1.373 ( -5.380 -1.047 0.000) 5.481 1.517 ( -5.181 1.802 0.000) 5.486 1.570 ( 1.883 2.513 0.000) 3.140 1.707 ( 2.723 -0.349 0.000) 2.746 1.778 ( 4.143 3.663 0.000) 5.530 1.989 ( -6.251 1.666 0.000) 6.469 2.035 ( 0.364 1.525 0.000) 1.568 2.079 ( -4.815 -0.841 0.000) 4.888 2.145 ( -4.809 2.259 0.000) 5.313 2.571 ( 2.336 -0.107 0.000) 2.338 2.608 ( -1.282 -0.509 0.000) 1.379 2.802 ( 5.595 0.633 0.000) 5.631 2.812 ( -5.768 -0.162 0.000) 5.770 3.071 ( 0.407 0.330 0.000) 0.524 3.078 ( -7.628 -0.086 0.000) 7.628 3.222 ( 1.696 -0.227 0.000) 1.712 3.266 ( -2.825 0.163 0.000) 2.830 3.392 ( 1.429 -0.101 0.000) 1.433 3.533 ( 1.245 -0.384 0.000) 1.303 3.562 ( 0.391 0.004 0.000) 0.391 3.614 ( -3.448 0.040 0.000) 3.449 3.706 ( -0.604 -0.340 0.000) 0.693 3.955 ( 2.205 -0.078 0.000) 2.206 4.070 ( -0.519 -0.168 0.000) 0.546 4.383 ( 3.242 -0.243 0.000) 3.251 4.428 ( 1.064 -2.120 0.000) 2.372 4.678 ( 2.377 0.645 0.000) 2.463 4.894 ( -1.873 -0.935 0.000) 2.094 ======================= Grid point 18 (13/108) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -10.232 -5.989 0.000) 11.856 0.907 ( -9.886 0.549 0.000) 9.901 1.019 ( -4.185 -2.108 0.000) 4.686 1.105 ( -6.577 0.529 0.000) 6.598 1.139 ( -2.034 -4.035 0.000) 4.519 1.280 ( -1.942 -3.864 0.000) 4.324 1.317 ( 1.341 -3.993 0.000) 4.212 1.369 ( -7.022 1.619 0.000) 7.206 1.373 ( 4.513 0.982 0.000) 4.619 1.445 ( 4.773 2.600 0.000) 5.435 1.602 ( 0.345 2.220 0.000) 2.247 1.750 ( 1.204 -0.349 0.000) 1.254 1.759 ( -9.123 3.945 0.000) 9.940 1.819 ( -0.796 4.979 0.000) 5.042 1.920 ( -11.342 -1.571 0.000) 11.451 1.956 ( -6.724 2.985 0.000) 7.357 2.051 ( -4.923 0.220 0.000) 4.928 2.592 ( -0.203 0.661 0.000) 0.691 2.613 ( 1.401 -0.020 0.000) 1.401 2.735 ( -1.702 0.080 0.000) 1.703 2.903 ( 2.887 0.116 0.000) 2.890 2.970 ( -2.409 0.183 0.000) 2.416 3.080 ( 0.704 0.174 0.000) 0.725 3.188 ( -5.219 0.045 0.000) 5.219 3.299 ( 6.410 0.039 0.000) 6.410 3.437 ( 3.080 -0.040 0.000) 3.080 3.539 ( -0.266 -0.221 0.000) 0.346 3.551 ( -1.102 -0.259 0.000) 1.132 3.554 ( -2.053 -0.157 0.000) 2.059 3.696 ( -1.762 -1.697 0.000) 2.446 4.000 ( 2.460 -0.431 0.000) 2.497 4.045 ( -2.271 -0.444 0.000) 2.314 4.381 ( -3.029 -4.563 0.000) 5.477 4.543 ( 7.958 0.769 0.000) 7.995 4.733 ( 3.347 0.927 0.000) 3.473 4.855 ( -2.366 -1.264 0.000) 2.683 ======================= Grid point 19 (14/108) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -13.080 -2.926 0.000) 13.403 0.652 ( -14.161 1.190 0.000) 14.211 0.898 ( -8.130 -0.048 0.000) 8.130 1.028 ( -11.560 3.533 0.000) 12.088 1.035 ( -0.956 -2.761 0.000) 2.922 1.198 ( -6.146 -1.302 0.000) 6.283 1.251 ( -4.946 -0.358 0.000) 4.959 1.377 ( 1.118 -5.055 0.000) 5.177 1.458 ( 3.855 -0.192 0.000) 3.860 1.510 ( 1.416 1.447 0.000) 2.025 1.544 ( -1.408 -2.637 0.000) 2.990 1.653 ( -1.335 2.804 0.000) 3.106 1.665 ( -10.899 -1.937 0.000) 11.070 1.732 ( -7.357 0.902 0.000) 7.412 1.781 ( 0.157 0.091 0.000) 0.181 1.834 ( -1.987 3.264 0.000) 3.821 1.914 ( -7.432 1.307 0.000) 7.547 2.593 ( 0.975 1.608 0.000) 1.881 2.618 ( -0.855 0.176 0.000) 0.873 2.714 ( -1.496 0.150 0.000) 1.503 2.890 ( -2.921 0.190 0.000) 2.927 2.982 ( 2.832 0.350 0.000) 2.854 3.051 ( -7.719 -0.059 0.000) 7.719 3.097 ( 0.880 -0.473 0.000) 0.999 3.436 ( 4.394 -0.279 0.000) 4.403 3.505 ( -3.951 -2.794 0.000) 4.840 3.508 ( 3.622 0.198 0.000) 3.628 3.541 ( 0.150 -0.640 0.000) 0.657 3.577 ( 4.540 0.009 0.000) 4.540 3.657 ( -1.890 -1.212 0.000) 2.245 3.982 ( -3.936 -0.744 0.000) 4.005 4.063 ( 2.627 -2.289 0.000) 3.484 4.326 ( -5.523 -6.860 0.000) 8.807 4.710 ( 9.083 2.210 0.000) 9.348 4.779 ( -0.106 -1.016 0.000) 1.021 4.837 ( 1.630 0.849 0.000) 1.838 ======================= Grid point 20 (15/108) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( -11.908 2.620 0.000) 12.193 0.343 ( -15.374 1.760 0.000) 15.474 0.638 ( -20.378 10.552 0.000) 22.947 0.748 ( -6.163 -0.533 0.000) 6.186 1.058 ( 1.374 -1.923 0.000) 2.364 1.127 ( -2.054 -1.229 0.000) 2.394 1.174 ( -2.562 1.376 0.000) 2.908 1.389 ( -9.399 -3.813 0.000) 10.143 1.420 ( -0.000 -5.591 0.000) 5.591 1.526 ( 2.176 -1.416 0.000) 2.596 1.552 ( -1.127 -2.723 0.000) 2.947 1.571 ( -5.919 -3.810 0.000) 7.039 1.606 ( 1.695 2.272 0.000) 2.835 1.622 ( -1.688 2.960 0.000) 3.408 1.784 ( -3.095 2.735 0.000) 4.130 1.788 ( 0.310 -0.060 0.000) 0.316 1.829 ( 2.605 2.071 0.000) 3.328 2.590 ( -1.416 0.220 0.000) 1.433 2.611 ( 1.322 1.046 0.000) 1.686 2.634 ( -6.001 0.117 0.000) 6.002 2.823 ( -2.956 -0.242 0.000) 2.966 2.935 ( -2.921 -0.061 0.000) 2.922 3.051 ( 3.479 0.258 0.000) 3.488 3.117 ( 0.593 -0.923 0.000) 1.097 3.364 ( -14.728 -13.333 0.000) 19.866 3.490 ( 1.095 -0.017 0.000) 1.095 3.556 ( 0.971 -0.886 0.000) 1.314 3.572 ( 2.250 0.386 0.000) 2.283 3.631 ( 0.313 0.358 0.000) 0.475 3.706 ( 4.571 0.548 0.000) 4.604 3.905 ( -4.367 -1.917 0.000) 4.769 4.094 ( -5.783 -11.252 0.000) 12.651 4.242 ( -4.552 -4.310 0.000) 6.269 4.763 ( -1.305 -1.910 0.000) 2.313 4.875 ( 9.274 4.789 0.000) 10.438 4.883 ( 2.582 1.963 0.000) 3.243 ======================= Grid point 21 (16/108) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.067 ( 0.000 6.001 0.000) 6.001 0.158 ( 0.000 14.273 0.000) 14.273 0.209 ( 0.000 18.955 0.000) 18.955 0.684 ( -0.000 -0.551 0.000) 0.551 1.082 ( -0.000 -0.164 0.000) 0.164 1.113 ( 0.000 0.052 0.000) 0.052 1.139 ( 0.000 0.469 0.000) 0.469 1.309 ( -0.000 -4.717 0.000) 4.717 1.430 ( -0.000 -2.549 0.000) 2.549 1.537 ( -0.000 -5.395 0.000) 5.395 1.550 ( -0.000 -1.190 0.000) 1.190 1.557 ( -0.000 -1.679 0.000) 1.679 1.593 ( 0.000 1.492 0.000) 1.492 1.613 ( 0.000 2.593 0.000) 2.593 1.743 ( 0.000 2.854 0.000) 2.854 1.792 ( -0.000 -0.142 0.000) 0.142 2.120 ( -0.000 -2.935 0.000) 2.935 2.554 ( 0.000 0.107 0.000) 0.107 2.557 ( 0.000 0.070 0.000) 0.070 2.572 ( 0.000 0.155 0.000) 0.155 2.627 ( 0.000 0.109 0.000) 0.109 2.792 ( -0.000 -0.004 0.000) 0.004 2.913 ( -0.000 -0.060 0.000) 0.060 3.092 ( 0.000 0.228 0.000) 0.228 3.128 ( -0.000 -0.800 0.000) 0.800 3.506 ( -0.000 -0.088 0.000) 0.088 3.571 ( -0.000 -0.806 0.000) 0.806 3.594 ( 0.000 0.411 0.000) 0.411 3.632 ( 0.000 0.658 0.000) 0.658 3.744 ( 0.000 0.070 0.000) 0.070 3.773 ( 0.000 0.093 0.000) 0.093 3.973 ( -0.000 -1.746 0.000) 1.746 4.227 ( 0.000 0.086 0.000) 0.086 4.758 ( -0.000 -1.564 0.000) 1.564 4.901 ( 0.000 1.664 0.000) 1.664 5.028 ( 0.000 0.065 0.000) 0.065 ======================= Grid point 24 (17/108) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.356 -0.000 0.000) 0.356 1.042 ( 0.935 -0.000 0.000) 0.935 1.144 ( 1.886 -0.000 0.000) 1.886 1.171 ( 4.730 -0.000 0.000) 4.730 1.215 ( -1.190 0.000 0.000) 1.190 1.269 ( -3.925 0.000 0.000) 3.925 1.291 ( 3.010 -0.000 0.000) 3.010 1.347 ( 2.379 -0.000 0.000) 2.379 1.472 ( 0.037 -0.000 0.000) 0.037 1.497 ( -1.317 0.000 0.000) 1.317 1.524 ( 5.268 -0.000 0.000) 5.268 1.589 ( -3.771 0.000 0.000) 3.771 1.714 ( -2.736 0.000 0.000) 2.736 1.928 ( 9.471 -0.000 0.000) 9.471 2.047 ( 4.429 -0.000 0.000) 4.429 2.085 ( 1.446 -0.000 0.000) 1.446 2.097 ( 4.038 -0.000 0.000) 4.038 2.573 ( -2.343 0.000 0.000) 2.343 2.618 ( 2.211 -0.000 0.000) 2.211 2.787 ( -6.924 0.000 0.000) 6.924 2.815 ( 5.975 -0.000 0.000) 5.975 3.063 ( -0.293 0.000 0.000) 0.293 3.079 ( 7.993 -0.000 0.000) 7.993 3.227 ( -1.369 0.000 0.000) 1.369 3.262 ( 2.769 -0.000 0.000) 2.769 3.394 ( -1.486 0.000 0.000) 1.486 3.542 ( -1.403 0.000 0.000) 1.403 3.562 ( -0.547 0.000 0.000) 0.547 3.614 ( 3.391 -0.000 0.000) 3.391 3.712 ( -0.318 0.000 0.000) 0.318 3.956 ( -2.264 0.000 0.000) 2.264 4.073 ( 0.238 -0.000 0.000) 0.238 4.385 ( -5.325 0.000 0.000) 5.325 4.479 ( -0.580 0.000 0.000) 0.580 4.665 ( -1.984 0.000 0.000) 1.984 4.913 ( 1.338 -0.000 0.000) 1.338 ======================= Grid point 25 (18/108) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -6.306 1.578 0.000) 6.500 0.985 ( -1.739 0.411 0.000) 1.787 1.123 ( -3.458 -1.219 0.000) 3.667 1.174 ( -2.257 -0.224 0.000) 2.268 1.231 ( 2.305 2.755 0.000) 3.593 1.274 ( 2.560 -2.231 0.000) 3.395 1.302 ( -2.464 0.927 0.000) 2.632 1.441 ( 4.605 -0.155 0.000) 4.607 1.443 ( -1.876 0.450 0.000) 1.930 1.517 ( 3.932 -0.890 0.000) 4.032 1.588 ( 2.365 -0.463 0.000) 2.410 1.647 ( 3.971 -0.812 0.000) 4.053 1.652 ( -2.932 0.088 0.000) 2.933 1.974 ( -0.773 -0.110 0.000) 0.781 2.084 ( 0.182 0.641 0.000) 0.666 2.131 ( 0.222 0.062 0.000) 0.230 2.188 ( 5.346 -0.648 0.000) 5.385 2.536 ( -1.086 0.011 0.000) 1.086 2.659 ( 0.144 0.020 0.000) 0.146 2.685 ( -1.207 -0.186 0.000) 1.221 2.925 ( 3.448 0.037 0.000) 3.448 3.062 ( 0.109 -0.030 0.000) 0.113 3.211 ( -0.560 0.056 0.000) 0.562 3.242 ( 6.536 0.063 0.000) 6.537 3.310 ( 1.806 -0.026 0.000) 1.807 3.376 ( -0.407 0.004 0.000) 0.407 3.473 ( -4.246 0.000 0.000) 4.246 3.536 ( -1.399 -0.012 0.000) 1.399 3.672 ( 1.849 0.001 0.000) 1.849 3.736 ( 1.886 -0.003 0.000) 1.886 3.908 ( -2.160 0.008 0.000) 2.160 4.072 ( -0.146 -0.007 0.000) 0.146 4.309 ( -2.013 -0.014 0.000) 2.013 4.455 ( -1.490 0.260 0.000) 1.512 4.642 ( -0.407 -0.058 0.000) 0.411 4.926 ( 0.011 0.090 0.000) 0.090 ======================= Grid point 26 (19/108) ======================= q-point: (-0.64 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -2.936 -0.229 0.000) 2.945 1.004 ( 3.177 2.120 0.000) 3.820 1.074 ( -1.424 -3.314 0.000) 3.607 1.131 ( -3.233 -2.708 0.000) 4.218 1.229 ( -2.836 0.314 0.000) 2.853 1.237 ( -0.783 1.484 0.000) 1.678 1.338 ( 3.200 0.506 0.000) 3.240 1.425 ( -0.624 -0.205 0.000) 0.657 1.454 ( -3.864 0.017 0.000) 3.865 1.585 ( 0.265 -1.269 0.000) 1.296 1.609 ( -0.263 4.053 0.000) 4.061 1.643 ( 2.458 -0.083 0.000) 2.459 1.702 ( 3.388 -2.296 0.000) 4.092 1.991 ( 2.447 1.641 0.000) 2.946 2.078 ( -0.366 -0.087 0.000) 0.376 2.123 ( -1.033 -0.123 0.000) 1.040 2.238 ( -0.526 0.679 0.000) 0.859 2.534 ( 0.931 -0.031 0.000) 0.932 2.624 ( -1.722 -0.781 0.000) 1.891 2.729 ( 3.310 0.735 0.000) 3.391 2.920 ( -3.848 -0.085 0.000) 3.849 3.067 ( 0.327 0.078 0.000) 0.337 3.204 ( -0.068 -0.133 0.000) 0.150 3.235 ( -6.783 -0.110 0.000) 6.784 3.313 ( -1.507 0.061 0.000) 1.508 3.375 ( 0.293 -0.024 0.000) 0.294 3.473 ( 3.734 -0.004 0.000) 3.734 3.537 ( 1.495 0.022 0.000) 1.495 3.673 ( -1.766 0.032 0.000) 1.766 3.737 ( -1.901 0.004 0.000) 1.901 3.906 ( 2.065 -0.026 0.000) 2.065 4.072 ( 0.073 -0.012 0.000) 0.074 4.312 ( 2.385 0.075 0.000) 2.387 4.423 ( -1.710 -0.523 0.000) 1.788 4.649 ( 1.132 0.119 0.000) 1.138 4.915 ( -1.105 -0.179 0.000) 1.120 ======================= Grid point 27 (20/108) ======================= q-point: (-0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -3.871 -4.914 0.000) 6.256 1.001 ( -1.987 -0.780 0.000) 2.134 1.079 ( -2.552 -3.390 0.000) 4.244 1.097 ( -2.771 -0.477 0.000) 2.812 1.212 ( 0.126 1.326 0.000) 1.332 1.218 ( 0.897 -2.085 0.000) 2.270 1.350 ( -3.674 0.183 0.000) 3.679 1.367 ( -5.486 -0.302 0.000) 5.494 1.401 ( 3.753 2.254 0.000) 4.378 1.527 ( -5.390 0.310 0.000) 5.399 1.606 ( 2.702 3.622 0.000) 4.519 1.704 ( 2.724 -0.287 0.000) 2.739 1.799 ( 3.887 0.346 0.000) 3.903 2.007 ( -2.626 1.619 0.000) 3.085 2.055 ( -0.872 1.689 0.000) 1.900 2.071 ( -5.220 -0.680 0.000) 5.265 2.167 ( -5.303 1.680 0.000) 5.562 2.570 ( 2.333 -0.086 0.000) 2.334 2.603 ( -0.747 -0.417 0.000) 0.856 2.808 ( 5.012 0.459 0.000) 5.033 2.810 ( -5.673 -0.120 0.000) 5.674 3.074 ( 0.456 0.251 0.000) 0.520 3.077 ( -7.502 -0.106 0.000) 7.503 3.220 ( 1.884 -0.147 0.000) 1.890 3.267 ( -2.852 0.125 0.000) 2.855 3.391 ( 1.405 -0.078 0.000) 1.407 3.529 ( 1.229 -0.268 0.000) 1.258 3.562 ( 0.322 0.004 0.000) 0.322 3.615 ( -3.453 0.055 0.000) 3.453 3.702 ( -1.136 -0.318 0.000) 1.180 3.954 ( 2.166 -0.068 0.000) 2.167 4.068 ( -0.653 -0.139 0.000) 0.668 4.378 ( -0.151 -0.644 0.000) 0.661 4.410 ( 3.767 -1.150 0.000) 3.938 4.685 ( 2.617 0.537 0.000) 2.672 4.884 ( -2.178 -0.759 0.000) 2.307 ======================= Grid point 28 (21/108) ======================= q-point: (-0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -8.130 -4.216 0.000) 9.159 0.916 ( -9.105 0.954 0.000) 9.155 0.995 ( -3.914 -2.264 0.000) 4.522 1.079 ( -0.922 -6.252 0.000) 6.319 1.111 ( -8.029 0.486 0.000) 8.043 1.247 ( -4.601 -1.890 0.000) 4.974 1.271 ( 0.592 -3.910 0.000) 3.955 1.386 ( 4.508 1.225 0.000) 4.672 1.401 ( -5.346 3.035 0.000) 6.147 1.471 ( 4.243 2.017 0.000) 4.698 1.629 ( -0.456 2.641 0.000) 2.681 1.747 ( 1.265 -0.147 0.000) 1.274 1.789 ( -6.153 1.587 0.000) 6.355 1.871 ( -4.931 4.334 0.000) 6.565 1.902 ( -11.758 -1.677 0.000) 11.877 1.990 ( -5.857 3.012 0.000) 6.587 2.052 ( -5.149 -0.212 0.000) 5.154 2.599 ( 0.496 0.690 0.000) 0.850 2.613 ( 1.498 -0.021 0.000) 1.498 2.736 ( -1.600 0.072 0.000) 1.601 2.904 ( 3.161 0.142 0.000) 3.164 2.972 ( -2.333 0.149 0.000) 2.338 3.082 ( 0.451 0.156 0.000) 0.477 3.189 ( -5.293 0.044 0.000) 5.294 3.299 ( 6.393 0.067 0.000) 6.394 3.437 ( 3.186 -0.037 0.000) 3.186 3.537 ( -0.449 -0.209 0.000) 0.495 3.548 ( -1.311 -0.239 0.000) 1.332 3.554 ( -2.092 0.081 0.000) 2.093 3.675 ( -2.640 -1.999 0.000) 3.311 3.995 ( 1.935 -0.456 0.000) 1.988 4.040 ( -2.436 -0.447 0.000) 2.477 4.335 ( -4.076 -3.725 0.000) 5.521 4.550 ( 8.457 0.471 0.000) 8.470 4.745 ( 3.468 1.111 0.000) 3.642 4.840 ( -2.456 -1.417 0.000) 2.836 ======================= Grid point 29 (22/108) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -9.039 1.173 0.000) 9.115 0.667 ( -13.815 1.443 0.000) 13.890 0.899 ( -8.178 0.154 0.000) 8.180 1.002 ( -1.535 -3.234 0.000) 3.580 1.040 ( -7.633 -1.724 0.000) 7.825 1.163 ( -4.837 -3.594 0.000) 6.026 1.256 ( -4.076 -0.585 0.000) 4.118 1.344 ( 0.049 0.033 0.000) 0.059 1.459 ( 3.176 0.323 0.000) 3.193 1.524 ( -0.708 1.066 0.000) 1.280 1.528 ( -4.042 -0.185 0.000) 4.046 1.643 ( -9.748 -2.060 0.000) 9.963 1.665 ( -5.734 -0.245 0.000) 5.739 1.750 ( -5.957 2.090 0.000) 6.313 1.781 ( 0.333 -0.070 0.000) 0.341 1.864 ( -3.665 2.258 0.000) 4.305 1.929 ( -6.280 1.474 0.000) 6.451 2.613 ( 1.365 1.810 0.000) 2.267 2.620 ( -0.755 0.191 0.000) 0.779 2.716 ( -1.498 0.164 0.000) 1.507 2.895 ( -2.950 0.755 0.000) 3.045 2.985 ( 2.795 0.179 0.000) 2.801 3.050 ( -7.732 -0.047 0.000) 7.732 3.092 ( 0.434 -0.539 0.000) 0.692 3.431 ( 1.948 -0.864 0.000) 2.131 3.469 ( -5.646 -3.464 0.000) 6.624 3.510 ( 3.693 0.223 0.000) 3.700 3.533 ( -0.030 -0.721 0.000) 0.722 3.577 ( 4.627 0.048 0.000) 4.627 3.642 ( -0.509 -1.369 0.000) 1.460 3.973 ( -4.151 -0.796 0.000) 4.227 4.033 ( -0.107 -3.166 0.000) 3.168 4.263 ( -4.839 -4.455 0.000) 6.578 4.730 ( 9.707 1.470 0.000) 9.817 4.768 ( -1.553 -0.888 0.000) 1.789 4.845 ( 3.211 0.720 0.000) 3.291 ======================= Grid point 30 (23/108) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -14.517 2.322 0.000) 14.701 0.370 ( -4.559 9.542 0.000) 10.575 0.741 ( -6.486 -0.668 0.000) 6.520 0.746 ( -16.835 8.753 0.000) 18.975 1.031 ( 2.165 -2.908 0.000) 3.625 1.116 ( -1.025 -0.850 0.000) 1.332 1.188 ( -2.687 1.047 0.000) 2.884 1.347 ( -10.994 -3.674 0.000) 11.592 1.359 ( 0.393 -5.275 0.000) 5.289 1.511 ( 1.739 -1.179 0.000) 2.101 1.515 ( -5.618 -4.007 0.000) 6.900 1.528 ( -2.380 -3.617 0.000) 4.330 1.623 ( 1.902 0.939 0.000) 2.121 1.653 ( -2.763 2.541 0.000) 3.754 1.789 ( 0.323 0.209 0.000) 0.385 1.813 ( -2.536 2.418 0.000) 3.504 1.847 ( 2.903 1.101 0.000) 3.104 2.592 ( -1.409 0.289 0.000) 1.438 2.625 ( 0.556 1.545 0.000) 1.642 2.635 ( -5.983 0.157 0.000) 5.985 2.821 ( -3.019 -0.067 0.000) 3.020 2.935 ( -2.927 -0.056 0.000) 2.928 3.054 ( 3.194 0.087 0.000) 3.195 3.105 ( 0.331 -1.247 0.000) 1.290 3.206 ( -24.212 -14.424 0.000) 28.183 3.489 ( 1.226 -0.041 0.000) 1.227 3.544 ( 0.732 -1.124 0.000) 1.341 3.576 ( 2.402 0.423 0.000) 2.439 3.637 ( 0.918 0.714 0.000) 1.163 3.710 ( 4.536 0.133 0.000) 4.538 3.882 ( -6.180 -1.978 0.000) 6.489 3.987 ( -6.739 -7.564 0.000) 10.131 4.222 ( -0.281 -0.651 0.000) 0.709 4.742 ( -1.384 -1.855 0.000) 2.314 4.905 ( 2.777 1.950 0.000) 3.393 4.913 ( 9.138 2.349 0.000) 9.435 ======================= Grid point 31 (24/108) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.129 ( 0.000 5.486 0.000) 5.486 0.308 ( 0.000 13.198 0.000) 13.198 0.410 ( 0.000 17.756 0.000) 17.756 0.676 ( -0.000 -0.956 0.000) 0.956 1.080 ( -0.000 -0.274 0.000) 0.274 1.115 ( 0.000 0.210 0.000) 0.210 1.146 ( 0.000 0.859 0.000) 0.859 1.243 ( -0.000 -6.802 0.000) 6.802 1.395 ( -0.000 -3.830 0.000) 3.830 1.466 ( -0.000 -7.359 0.000) 7.359 1.532 ( -0.000 -2.076 0.000) 2.076 1.538 ( -0.000 -1.755 0.000) 1.755 1.612 ( 0.000 1.814 0.000) 1.814 1.638 ( 0.000 1.765 0.000) 1.765 1.775 ( 0.000 2.724 0.000) 2.724 1.792 ( 0.000 0.066 0.000) 0.066 2.075 ( -0.000 -5.214 0.000) 5.214 2.556 ( 0.000 0.180 0.000) 0.180 2.558 ( 0.000 0.118 0.000) 0.118 2.575 ( 0.000 0.259 0.000) 0.259 2.628 ( 0.000 0.182 0.000) 0.182 2.792 ( 0.000 0.104 0.000) 0.104 2.912 ( -0.000 -0.079 0.000) 0.079 3.095 ( 0.000 0.373 0.000) 0.373 3.116 ( -0.000 -1.379 0.000) 1.379 3.505 ( -0.000 -0.135 0.000) 0.135 3.560 ( -0.000 -1.229 0.000) 1.229 3.599 ( 0.000 0.516 0.000) 0.516 3.641 ( 0.000 1.072 0.000) 1.072 3.745 ( 0.000 0.117 0.000) 0.117 3.774 ( 0.000 0.156 0.000) 0.156 3.946 ( -0.000 -3.009 0.000) 3.009 4.228 ( 0.000 0.141 0.000) 0.141 4.738 ( -0.000 -2.022 0.000) 2.022 4.923 ( 0.000 2.216 0.000) 2.216 5.029 ( 0.000 0.110 0.000) 0.110 ======================= Grid point 36 (25/108) ======================= q-point: (-0.73 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -4.027 0.000 0.000) 4.027 1.024 ( 5.124 -0.000 0.000) 5.124 1.048 ( -3.153 0.000 0.000) 3.153 1.115 ( -3.275 0.000 0.000) 3.275 1.231 ( -3.394 0.000 0.000) 3.394 1.245 ( -1.403 0.000 0.000) 1.403 1.341 ( 3.960 -0.000 0.000) 3.960 1.424 ( -0.719 0.000 0.000) 0.719 1.454 ( -3.784 0.000 0.000) 3.784 1.576 ( 0.580 -0.000 0.000) 0.580 1.643 ( 2.376 -0.000 0.000) 2.376 1.648 ( -1.976 0.000 0.000) 1.976 1.675 ( 5.692 -0.000 0.000) 5.692 2.002 ( 2.594 -0.000 0.000) 2.594 2.077 ( -0.317 0.000 0.000) 0.317 2.123 ( -1.110 0.000 0.000) 1.110 2.242 ( -0.166 0.000 0.000) 0.166 2.534 ( 0.917 -0.000 0.000) 0.917 2.620 ( -1.652 0.000 0.000) 1.652 2.733 ( 3.303 -0.000 0.000) 3.303 2.920 ( -3.878 0.000 0.000) 3.878 3.067 ( 0.360 -0.000 0.000) 0.360 3.203 ( -0.111 0.000 0.000) 0.111 3.234 ( -6.821 0.000 0.000) 6.821 3.314 ( -1.483 0.000 0.000) 1.483 3.374 ( 0.286 -0.000 0.000) 0.286 3.473 ( 3.689 -0.000 0.000) 3.689 3.537 ( 1.504 -0.000 0.000) 1.504 3.673 ( -1.759 0.000 0.000) 1.759 3.737 ( -1.905 0.000 0.000) 1.905 3.906 ( 2.056 -0.000 0.000) 2.056 4.071 ( 0.069 -0.000 0.000) 0.069 4.312 ( 2.437 -0.000 0.000) 2.437 4.420 ( -2.015 0.000 0.000) 2.015 4.650 ( 1.201 -0.000 0.000) 1.201 4.914 ( -1.208 0.000 0.000) 1.208 ======================= Grid point 38 (26/108) ======================= q-point: (-0.64 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -4.636 -1.808 0.000) 4.976 0.995 ( -2.257 -0.289 0.000) 2.276 1.053 ( -2.994 -1.250 0.000) 3.244 1.094 ( -2.693 -0.133 0.000) 2.696 1.202 ( 0.442 -0.720 0.000) 0.845 1.222 ( 0.462 0.501 0.000) 0.681 1.352 ( -3.696 0.062 0.000) 3.697 1.365 ( -5.512 -0.064 0.000) 5.512 1.418 ( 3.826 0.807 0.000) 3.910 1.528 ( -4.523 -0.013 0.000) 4.523 1.638 ( 1.928 1.817 0.000) 2.649 1.701 ( 2.727 -0.112 0.000) 2.729 1.795 ( 4.354 -0.563 0.000) 4.390 2.021 ( -1.507 0.792 0.000) 1.702 2.066 ( -5.482 -0.263 0.000) 5.488 2.068 ( -0.906 0.630 0.000) 1.104 2.180 ( -5.600 0.624 0.000) 5.634 2.569 ( 2.331 -0.033 0.000) 2.331 2.599 ( -0.382 -0.163 0.000) 0.415 2.809 ( -5.615 -0.044 0.000) 5.616 2.811 ( 4.665 0.166 0.000) 4.668 3.076 ( 0.484 0.093 0.000) 0.493 3.076 ( -7.438 -0.050 0.000) 7.438 3.219 ( 2.007 -0.048 0.000) 2.008 3.268 ( -2.868 0.047 0.000) 2.868 3.390 ( 1.392 -0.029 0.000) 1.392 3.527 ( 1.235 -0.095 0.000) 1.238 3.562 ( 0.282 0.002 0.000) 0.282 3.615 ( -3.436 0.029 0.000) 3.436 3.700 ( -1.503 -0.135 0.000) 1.509 3.954 ( 2.139 -0.028 0.000) 2.140 4.067 ( -0.735 -0.054 0.000) 0.737 4.372 ( -2.781 -0.412 0.000) 2.812 4.403 ( 5.998 -0.253 0.000) 6.003 4.689 ( 2.790 0.212 0.000) 2.798 4.878 ( -2.389 -0.295 0.000) 2.407 ======================= Grid point 39 (27/108) ======================= q-point: (-0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -5.461 -1.935 0.000) 5.794 0.928 ( -8.643 1.354 0.000) 8.749 0.971 ( -3.843 -2.088 0.000) 4.373 1.018 ( -1.946 -4.311 0.000) 4.730 1.115 ( -8.882 0.295 0.000) 8.887 1.231 ( -1.031 -1.474 0.000) 1.799 1.240 ( -4.403 -1.366 0.000) 4.610 1.398 ( 4.655 0.845 0.000) 4.731 1.427 ( -4.162 1.676 0.000) 4.487 1.488 ( 3.668 1.054 0.000) 3.817 1.655 ( -0.897 1.926 0.000) 2.125 1.746 ( 1.625 0.056 0.000) 1.626 1.798 ( -4.796 0.223 0.000) 4.801 1.886 ( -12.340 -1.156 0.000) 12.395 1.910 ( -7.125 2.742 0.000) 7.635 2.018 ( -5.229 2.075 0.000) 5.626 2.046 ( -5.472 -0.703 0.000) 5.517 2.606 ( 1.023 0.449 0.000) 1.118 2.613 ( 1.574 -0.014 0.000) 1.574 2.737 ( -1.525 0.043 0.000) 1.526 2.905 ( 3.511 0.110 0.000) 3.513 2.973 ( -2.288 0.078 0.000) 2.290 3.083 ( 0.256 0.091 0.000) 0.272 3.189 ( -5.348 0.028 0.000) 5.348 3.300 ( 6.369 0.054 0.000) 6.370 3.437 ( 3.268 -0.022 0.000) 3.268 3.535 ( -0.796 -0.148 0.000) 0.809 3.546 ( -1.473 -0.143 0.000) 1.480 3.556 ( -1.882 0.287 0.000) 1.903 3.655 ( -3.551 -1.526 0.000) 3.865 3.991 ( 1.493 -0.301 0.000) 1.523 4.035 ( -2.589 -0.286 0.000) 2.604 4.303 ( -4.541 -2.041 0.000) 4.979 4.554 ( 8.739 0.230 0.000) 8.742 4.756 ( 3.871 0.930 0.000) 3.981 4.826 ( -2.834 -1.111 0.000) 3.044 ======================= Grid point 40 (28/108) ======================= q-point: (-0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -3.814 4.598 0.000) 5.974 0.682 ( -13.574 1.262 0.000) 13.632 0.902 ( -8.154 0.586 0.000) 8.175 0.967 ( -2.114 -3.028 0.000) 3.693 0.990 ( -5.459 -6.551 0.000) 8.528 1.139 ( -3.360 -0.920 0.000) 3.483 1.231 ( -2.606 -2.968 0.000) 3.950 1.371 ( -1.033 3.540 0.000) 3.688 1.464 ( 2.484 0.578 0.000) 2.550 1.533 ( -2.566 0.575 0.000) 2.630 1.535 ( -7.121 0.979 0.000) 7.188 1.622 ( -9.010 -1.642 0.000) 9.158 1.655 ( -8.894 -1.308 0.000) 8.989 1.771 ( -5.129 1.702 0.000) 5.404 1.780 ( 0.833 -0.127 0.000) 0.842 1.883 ( -5.149 1.173 0.000) 5.281 1.944 ( -5.385 1.125 0.000) 5.502 2.622 ( -0.662 0.146 0.000) 0.678 2.631 ( 1.756 1.414 0.000) 2.254 2.717 ( -1.495 0.125 0.000) 1.500 2.906 ( -2.825 1.203 0.000) 3.071 2.986 ( 2.754 -0.110 0.000) 2.756 3.050 ( -7.748 -0.020 0.000) 7.748 3.086 ( 0.023 -0.433 0.000) 0.433 3.408 ( -10.313 -3.155 0.000) 10.784 3.443 ( 2.459 -0.996 0.000) 2.653 3.513 ( 3.732 0.199 0.000) 3.737 3.526 ( -0.184 -0.592 0.000) 0.620 3.577 ( 4.749 0.014 0.000) 4.749 3.629 ( 0.691 -1.011 0.000) 1.225 3.966 ( -4.291 -0.541 0.000) 4.325 4.000 ( -2.503 -2.610 0.000) 3.616 4.229 ( -3.053 -2.069 0.000) 3.688 4.743 ( 10.019 0.817 0.000) 10.052 4.760 ( -2.448 -0.599 0.000) 2.520 4.852 ( 4.237 0.479 0.000) 4.264 ======================= Grid point 41 (29/108) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( -13.708 2.184 0.000) 13.881 0.491 ( -0.295 12.094 0.000) 12.097 0.734 ( -6.926 -0.562 0.000) 6.948 0.815 ( -11.936 3.292 0.000) 12.381 0.997 ( 2.723 -3.098 0.000) 4.125 1.111 ( 0.003 0.118 0.000) 0.118 1.192 ( -2.109 -0.515 0.000) 2.171 1.312 ( -12.237 -2.575 0.000) 12.505 1.316 ( -1.360 -2.157 0.000) 2.550 1.468 ( -9.470 -4.572 0.000) 10.516 1.496 ( 0.155 -2.293 0.000) 2.298 1.500 ( 1.151 -0.802 0.000) 1.403 1.627 ( 1.974 -0.224 0.000) 1.987 1.676 ( -3.429 1.793 0.000) 3.869 1.793 ( 0.464 0.433 0.000) 0.635 1.833 ( -1.116 1.094 0.000) 1.563 1.853 ( 0.688 0.324 0.000) 0.760 2.596 ( -1.402 0.266 0.000) 1.427 2.637 ( -5.967 0.149 0.000) 5.969 2.643 ( -0.218 1.742 0.000) 1.756 2.822 ( -3.352 0.298 0.000) 3.365 2.934 ( -2.924 -0.021 0.000) 2.924 3.040 ( -10.468 -5.322 0.000) 11.743 3.080 ( -13.162 -5.505 0.000) 14.266 3.091 ( 0.037 -1.190 0.000) 1.191 3.489 ( 1.246 -0.057 0.000) 1.247 3.532 ( 0.520 -1.049 0.000) 1.171 3.581 ( 2.504 0.359 0.000) 2.530 3.645 ( 1.306 0.757 0.000) 1.510 3.709 ( 4.761 -0.266 0.000) 4.768 3.865 ( -6.680 -1.224 0.000) 6.791 3.925 ( -4.376 -4.172 0.000) 6.046 4.219 ( 0.739 -0.154 0.000) 0.755 4.724 ( -1.512 -1.393 0.000) 2.056 4.924 ( 3.038 1.506 0.000) 3.391 4.931 ( 8.588 1.133 0.000) 8.662 ======================= Grid point 42 (30/108) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 0.000 4.531 0.000) 4.531 0.442 ( 0.000 11.186 0.000) 11.186 0.592 ( 0.000 15.458 0.000) 15.458 0.664 ( -0.000 -1.096 0.000) 1.096 1.077 ( -0.000 -0.297 0.000) 0.297 1.119 ( 0.000 0.540 0.000) 0.540 1.157 ( 0.000 1.080 0.000) 1.080 1.169 ( -0.000 -6.632 0.000) 6.632 1.350 ( -0.000 -4.173 0.000) 4.173 1.383 ( -0.000 -7.690 0.000) 7.690 1.507 ( -0.000 -2.384 0.000) 2.384 1.520 ( -0.000 -1.600 0.000) 1.600 1.631 ( 0.000 1.500 0.000) 1.500 1.649 ( 0.000 0.291 0.000) 0.291 1.795 ( 0.000 0.491 0.000) 0.491 1.800 ( 0.000 1.862 0.000) 1.862 2.011 ( -0.000 -6.235 0.000) 6.235 2.558 ( 0.000 0.196 0.000) 0.196 2.559 ( 0.000 0.129 0.000) 0.129 2.578 ( 0.000 0.280 0.000) 0.280 2.630 ( 0.000 0.197 0.000) 0.197 2.794 ( 0.000 0.280 0.000) 0.280 2.912 ( -0.000 -0.046 0.000) 0.046 3.099 ( 0.000 0.413 0.000) 0.413 3.100 ( -0.000 -1.555 0.000) 1.555 3.504 ( -0.000 -0.143 0.000) 0.143 3.546 ( -0.000 -1.325 0.000) 1.325 3.604 ( 0.000 0.483 0.000) 0.483 3.654 ( 0.000 1.126 0.000) 1.126 3.746 ( 0.000 0.128 0.000) 0.128 3.776 ( 0.000 0.169 0.000) 0.169 3.910 ( -0.000 -3.392 0.000) 3.392 4.230 ( 0.000 0.152 0.000) 0.152 4.717 ( -0.000 -1.762 0.000) 1.762 4.947 ( 0.000 2.010 0.000) 2.010 5.030 ( 0.000 0.121 0.000) 0.121 ======================= Grid point 49 (31/108) ======================= q-point: (-0.64 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -4.112 0.000 0.000) 4.112 0.941 ( -10.664 0.000 0.000) 10.664 0.954 ( -1.663 0.000 0.000) 1.663 0.994 ( -2.718 0.000 0.000) 2.718 1.117 ( -9.163 0.000 0.000) 9.163 1.221 ( 0.735 -0.000 0.000) 0.735 1.235 ( -6.533 0.000 0.000) 6.533 1.403 ( 4.748 -0.000 0.000) 4.748 1.436 ( -3.753 0.000 0.000) 3.753 1.494 ( 3.403 -0.000 0.000) 3.403 1.666 ( -1.067 0.000 0.000) 1.067 1.747 ( 1.888 -0.000 0.000) 1.888 1.798 ( -4.442 0.000 0.000) 4.442 1.879 ( -12.669 0.000 0.000) 12.669 1.926 ( -7.835 0.000 0.000) 7.835 2.033 ( -2.808 0.000 0.000) 2.808 2.038 ( -7.737 0.000 0.000) 7.737 2.608 ( 1.216 -0.000 0.000) 1.216 2.613 ( 1.602 -0.000 0.000) 1.602 2.737 ( -1.498 0.000 0.000) 1.498 2.906 ( 3.684 -0.000 0.000) 3.684 2.973 ( -2.279 0.000 0.000) 2.279 3.084 ( 0.183 -0.000 0.000) 0.183 3.189 ( -5.368 0.000 0.000) 5.368 3.300 ( 6.358 -0.000 0.000) 6.358 3.437 ( 3.299 -0.000 0.000) 3.299 3.534 ( -0.958 0.000 0.000) 0.958 3.545 ( -1.535 0.000 0.000) 1.535 3.558 ( -1.720 0.000 0.000) 1.720 3.646 ( -3.995 0.000 0.000) 3.995 3.989 ( 1.319 -0.000 0.000) 1.319 4.034 ( -2.652 0.000 0.000) 2.652 4.292 ( -4.644 0.000 0.000) 4.644 4.555 ( 8.830 -0.000 0.000) 8.830 4.762 ( 4.286 -0.000 0.000) 4.286 4.819 ( -3.239 0.000 0.000) 3.239 ======================= Grid point 51 (32/108) ======================= q-point: (-0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.654 3.318 0.000) 3.382 0.692 ( -13.495 0.521 0.000) 13.505 0.912 ( -8.943 1.012 0.000) 9.000 0.925 ( -5.905 -4.110 0.000) 7.194 0.939 ( -1.613 -1.960 0.000) 2.539 1.135 ( -2.692 -0.033 0.000) 2.692 1.206 ( -2.341 -1.371 0.000) 2.713 1.402 ( 0.228 1.729 0.000) 1.744 1.470 ( 2.052 0.308 0.000) 2.075 1.537 ( -3.512 0.163 0.000) 3.515 1.543 ( -9.971 0.439 0.000) 9.981 1.609 ( -8.809 -0.651 0.000) 8.833 1.643 ( -9.937 -0.662 0.000) 9.959 1.779 ( 1.245 -0.058 0.000) 1.247 1.784 ( -4.982 0.610 0.000) 5.019 1.891 ( -6.098 0.340 0.000) 6.107 1.953 ( -4.922 0.416 0.000) 4.939 2.623 ( -0.607 0.054 0.000) 0.609 2.642 ( 2.010 0.531 0.000) 2.079 2.718 ( -1.491 0.047 0.000) 1.491 2.917 ( -2.632 0.703 0.000) 2.725 2.984 ( 2.743 -0.172 0.000) 2.748 3.050 ( -7.764 -0.003 0.000) 7.764 3.083 ( -0.218 -0.167 0.000) 0.275 3.379 ( -15.244 -1.608 0.000) 15.328 3.438 ( 4.842 -0.163 0.000) 4.845 3.515 ( 3.940 0.119 0.000) 3.942 3.521 ( -0.467 -0.268 0.000) 0.539 3.577 ( 4.783 -0.010 0.000) 4.783 3.621 ( 1.352 -0.354 0.000) 1.397 3.962 ( -4.290 -0.102 0.000) 4.291 3.979 ( -3.622 -1.043 0.000) 3.769 4.215 ( -1.996 -0.578 0.000) 2.078 4.748 ( 10.145 0.262 0.000) 10.148 4.756 ( -2.878 -0.211 0.000) 2.885 4.856 ( 4.746 0.168 0.000) 4.749 ======================= Grid point 52 (33/108) ======================= q-point: (-0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -13.175 1.331 0.000) 13.243 0.622 ( 0.655 11.678 0.000) 11.696 0.729 ( -7.360 -0.282 0.000) 7.366 0.811 ( -5.883 -3.933 0.000) 7.077 0.968 ( 2.972 -2.063 0.000) 3.617 1.120 ( 0.730 1.407 0.000) 1.585 1.176 ( -1.081 -2.210 0.000) 2.460 1.291 ( -12.866 -1.271 0.000) 12.929 1.316 ( -5.193 1.971 0.000) 5.555 1.418 ( -8.592 -4.479 0.000) 9.690 1.480 ( -1.614 -0.757 0.000) 1.783 1.494 ( 0.641 -0.350 0.000) 0.730 1.622 ( 1.972 -0.496 0.000) 2.033 1.691 ( -3.835 0.920 0.000) 3.944 1.797 ( 0.627 0.331 0.000) 0.709 1.836 ( 1.162 -0.359 0.000) 1.216 1.858 ( -2.902 0.506 0.000) 2.946 2.598 ( -1.397 0.158 0.000) 1.406 2.638 ( -5.956 0.090 0.000) 5.957 2.661 ( -0.617 1.325 0.000) 1.461 2.827 ( -3.957 0.601 0.000) 4.003 2.934 ( -2.913 0.005 0.000) 2.913 2.961 ( -24.750 -6.041 0.000) 25.476 3.066 ( 1.930 -0.081 0.000) 1.932 3.080 ( -0.196 -0.731 0.000) 0.757 3.488 ( 1.245 -0.045 0.000) 1.246 3.523 ( 0.366 -0.635 0.000) 0.733 3.584 ( 2.563 0.203 0.000) 2.571 3.652 ( 1.492 0.494 0.000) 1.572 3.705 ( 5.056 -0.339 0.000) 5.067 3.856 ( -6.520 -0.408 0.000) 6.533 3.891 ( -3.492 -2.081 0.000) 4.065 4.218 ( 1.096 -0.037 0.000) 1.096 4.712 ( -1.607 -0.737 0.000) 1.768 4.937 ( 3.240 0.816 0.000) 3.341 4.939 ( 8.239 0.476 0.000) 8.253 ======================= Grid point 53 (34/108) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 0.000 3.035 0.000) 3.035 0.547 ( 0.000 7.859 0.000) 7.859 0.653 ( -0.000 -0.878 0.000) 0.878 0.740 ( 0.000 11.421 0.000) 11.421 1.074 ( -0.000 -0.226 0.000) 0.226 1.105 ( -0.000 -4.794 0.000) 4.794 1.127 ( 0.000 0.988 0.000) 0.988 1.169 ( 0.000 1.014 0.000) 1.014 1.303 ( -0.000 -6.713 0.000) 6.713 1.307 ( -0.000 -3.552 0.000) 3.552 1.482 ( -0.000 -1.925 0.000) 1.925 1.505 ( -0.000 -1.078 0.000) 1.078 1.644 ( 0.000 0.953 0.000) 0.953 1.647 ( -0.000 -0.499 0.000) 0.499 1.801 ( 0.000 0.571 0.000) 0.571 1.816 ( 0.000 1.123 0.000) 1.123 1.946 ( -0.000 -5.432 0.000) 5.432 2.560 ( 0.000 0.149 0.000) 0.149 2.560 ( 0.000 0.099 0.000) 0.099 2.580 ( 0.000 0.213 0.000) 0.213 2.632 ( 0.000 0.149 0.000) 0.149 2.798 ( 0.000 0.338 0.000) 0.338 2.911 ( 0.000 0.002 0.000) 0.002 3.084 ( -0.000 -1.234 0.000) 1.234 3.104 ( 0.000 0.340 0.000) 0.340 3.502 ( -0.000 -0.116 0.000) 0.116 3.533 ( -0.000 -1.027 0.000) 1.027 3.609 ( 0.000 0.338 0.000) 0.338 3.665 ( 0.000 0.836 0.000) 0.836 3.747 ( 0.000 0.098 0.000) 0.098 3.778 ( 0.000 0.128 0.000) 0.128 3.876 ( -0.000 -2.686 0.000) 2.686 4.231 ( 0.000 0.116 0.000) 0.116 4.701 ( -0.000 -1.158 0.000) 1.158 4.965 ( 0.000 1.373 0.000) 1.373 5.032 ( 0.000 0.093 0.000) 0.093 ======================= Grid point 62 (35/108) ======================= q-point: (-0.55 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -12.997 0.000 0.000) 12.997 0.728 ( -7.556 0.000 0.000) 7.556 0.736 ( 7.246 -0.000 0.000) 7.246 0.739 ( -9.795 0.000 0.000) 9.795 0.956 ( 3.043 -0.000 0.000) 3.043 1.133 ( 1.901 -0.000 0.000) 1.901 1.157 ( -1.610 0.000 0.000) 1.610 1.285 ( -13.038 0.000 0.000) 13.038 1.338 ( -8.342 0.000 0.000) 8.342 1.383 ( -6.486 0.000 0.000) 6.486 1.476 ( -2.629 0.000 0.000) 2.629 1.492 ( 0.433 -0.000 0.000) 0.433 1.619 ( 1.971 -0.000 0.000) 1.971 1.696 ( -3.978 0.000 0.000) 3.978 1.799 ( 0.693 -0.000 0.000) 0.693 1.833 ( 1.231 -0.000 0.000) 1.231 1.861 ( -3.581 0.000 0.000) 3.581 2.599 ( -1.395 0.000 0.000) 1.395 2.639 ( -5.953 0.000 0.000) 5.953 2.669 ( -0.630 0.000 0.000) 0.630 2.832 ( -4.154 0.000 0.000) 4.154 2.926 ( -24.924 0.000 0.000) 24.924 2.934 ( -2.906 0.000 0.000) 2.906 3.066 ( 2.562 -0.000 0.000) 2.562 3.076 ( -0.286 0.000 0.000) 0.286 3.488 ( 1.243 -0.000 0.000) 1.243 3.519 ( 0.309 -0.000 0.000) 0.309 3.585 ( 2.583 -0.000 0.000) 2.583 3.655 ( 1.531 -0.000 0.000) 1.531 3.703 ( 5.193 -0.000 0.000) 5.193 3.854 ( -6.512 0.000 0.000) 6.512 3.880 ( -3.219 0.000 0.000) 3.219 4.217 ( 1.193 -0.000 0.000) 1.193 4.708 ( -1.640 0.000 0.000) 1.640 4.942 ( 3.314 -0.000 0.000) 3.314 4.942 ( 8.126 -0.000 0.000) 8.126 ======================= Grid point 64 (36/108) ======================= q-point: (-0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 0.000 1.070 0.000) 1.070 0.607 ( 0.000 2.912 0.000) 2.912 0.646 ( -0.000 -0.332 0.000) 0.332 0.830 ( 0.000 4.520 0.000) 4.520 1.068 ( -0.000 -1.756 0.000) 1.756 1.072 ( -0.000 -0.084 0.000) 0.084 1.139 ( 0.000 0.922 0.000) 0.922 1.177 ( 0.000 0.475 0.000) 0.475 1.245 ( -0.000 -3.333 0.000) 3.333 1.278 ( -0.000 -1.513 0.000) 1.513 1.467 ( -0.000 -0.745 0.000) 0.745 1.497 ( -0.000 -0.367 0.000) 0.367 1.642 ( -0.000 -0.306 0.000) 0.306 1.651 ( 0.000 0.324 0.000) 0.324 1.806 ( 0.000 0.237 0.000) 0.237 1.825 ( 0.000 0.519 0.000) 0.519 1.901 ( -0.000 -2.358 0.000) 2.358 2.561 ( 0.000 0.056 0.000) 0.056 2.561 ( 0.000 0.037 0.000) 0.037 2.582 ( 0.000 0.079 0.000) 0.079 2.634 ( 0.000 0.055 0.000) 0.055 2.801 ( 0.000 0.155 0.000) 0.155 2.911 ( 0.000 0.011 0.000) 0.011 3.074 ( -0.000 -0.472 0.000) 0.472 3.106 ( 0.000 0.136 0.000) 0.136 3.501 ( -0.000 -0.047 0.000) 0.047 3.525 ( -0.000 -0.388 0.000) 0.388 3.611 ( 0.000 0.120 0.000) 0.120 3.671 ( 0.000 0.307 0.000) 0.307 3.748 ( 0.000 0.037 0.000) 0.037 3.779 ( 0.000 0.048 0.000) 0.048 3.855 ( -0.000 -1.026 0.000) 1.026 4.232 ( 0.000 0.043 0.000) 0.043 4.692 ( -0.000 -0.401 0.000) 0.401 4.976 ( 0.000 0.486 0.000) 0.486 5.032 ( 0.000 0.035 0.000) 0.035 ======================= Grid point 127 (37/108) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 0.000 0.000 9.088) 9.088 0.353 ( 0.000 0.000 15.950) 15.950 0.537 ( 0.000 0.000 3.952) 3.952 0.676 ( 0.000 0.000 14.130) 14.130 0.920 ( 0.000 0.000 -10.193) 10.193 1.194 ( 0.000 0.000 7.844) 7.844 1.245 ( 0.000 0.000 -7.650) 7.650 1.249 ( 0.000 0.000 5.427) 5.427 1.419 ( 0.000 0.000 -2.357) 2.357 1.549 ( 0.000 0.000 -2.448) 2.448 1.560 ( 0.000 0.000 0.305) 0.305 1.579 ( 0.000 0.000 -0.426) 0.426 1.603 ( 0.000 0.000 0.890) 0.890 1.610 ( 0.000 0.000 0.351) 0.351 1.712 ( 0.000 0.000 -0.646) 0.646 1.791 ( 0.000 0.000 -2.469) 2.469 1.930 ( 0.000 0.000 4.058) 4.058 2.529 ( 0.000 0.000 -19.478) 19.478 2.559 ( 0.000 0.000 0.405) 0.405 2.561 ( 0.000 0.000 0.390) 0.390 2.578 ( 0.000 0.000 0.605) 0.605 2.618 ( 0.000 0.000 -0.771) 0.771 2.960 ( 0.000 0.000 1.968) 1.968 3.061 ( 0.000 0.000 -2.437) 2.437 3.510 ( 0.000 0.000 1.671) 1.671 3.587 ( 0.000 0.000 0.155) 0.155 3.607 ( 0.000 0.000 1.821) 1.821 3.618 ( 0.000 0.000 -0.307) 0.307 3.747 ( 0.000 0.000 0.361) 0.361 3.768 ( 0.000 0.000 -0.395) 0.395 3.935 ( 0.000 0.000 3.026) 3.026 4.127 ( 0.000 0.000 -4.536) 4.536 4.306 ( 0.000 0.000 6.014) 6.014 4.649 ( 0.000 0.000 -7.975) 7.975 4.906 ( 0.000 0.000 3.003) 3.003 4.992 ( 0.000 0.000 -1.251) 1.251 ======================= Grid point 128 (38/108) ======================= q-point: ( 0.09 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 13.242 0.521 5.920) 14.515 0.463 ( 10.066 -3.436 9.545) 14.291 0.668 ( 9.057 -0.767 -4.429) 10.111 0.841 ( 15.060 -1.282 18.715) 24.056 0.931 ( 1.167 -0.450 -9.346) 9.430 1.211 ( 1.979 0.645 6.695) 7.011 1.239 ( 0.488 -0.021 3.127) 3.165 1.361 ( 8.695 1.230 -4.062) 9.675 1.436 ( 0.714 1.253 -2.923) 3.260 1.529 ( -1.503 0.601 -2.529) 3.003 1.572 ( 0.262 1.038 0.467) 1.168 1.577 ( 0.128 1.457 0.983) 1.762 1.594 ( 0.558 -1.698 0.455) 1.844 1.632 ( 3.458 1.078 0.856) 3.722 1.743 ( 3.597 -1.155 -1.052) 3.921 1.788 ( -0.096 -0.295 -1.732) 1.759 1.879 ( -1.950 -0.937 6.598) 6.944 2.483 ( -2.861 -0.435 -15.116) 15.390 2.598 ( 1.741 -0.097 0.895) 1.960 2.637 ( 5.733 -0.129 0.299) 5.743 2.674 ( 4.475 -0.044 -5.042) 6.741 2.774 ( 9.147 -0.117 -10.962) 14.277 2.985 ( 2.672 0.006 2.167) 3.441 3.086 ( 2.291 0.383 -2.329) 3.290 3.501 ( -0.927 0.085 1.731) 1.966 3.558 ( -3.108 0.007 1.576) 3.484 3.592 ( -1.526 0.857 1.047) 2.040 3.602 ( -1.762 -0.824 0.378) 1.982 3.660 ( -2.646 1.207 2.853) 4.074 3.698 ( -4.564 -0.505 -0.145) 4.594 3.967 ( 3.215 0.744 4.133) 5.289 4.207 ( 1.930 4.528 -3.532) 6.058 4.293 ( 1.505 0.512 3.708) 4.034 4.639 ( -1.383 -0.265 -8.233) 8.352 4.884 ( -1.923 -0.631 2.958) 3.584 4.928 ( -4.506 -0.263 1.815) 4.865 ======================= Grid point 129 (39/108) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 13.947 3.579 4.468) 15.077 0.720 ( 12.054 -2.909 4.319) 13.131 0.869 ( 10.351 0.226 -3.177) 10.830 0.976 ( 3.123 -0.396 -6.285) 7.029 1.161 ( 11.238 -1.693 14.998) 18.817 1.241 ( 1.193 -0.469 3.138) 3.389 1.293 ( 6.326 0.633 2.264) 6.748 1.400 ( 0.098 5.478 -1.627) 5.715 1.448 ( -2.675 1.055 -1.480) 3.235 1.528 ( -3.170 0.846 1.312) 3.534 1.581 ( 1.386 1.773 0.335) 2.276 1.612 ( -0.571 -4.055 0.597) 4.139 1.629 ( 12.083 -0.357 -3.404) 12.558 1.730 ( 4.053 0.330 -0.939) 4.173 1.811 ( 3.537 -1.140 1.671) 4.074 1.858 ( 0.203 -1.118 6.126) 6.231 1.887 ( 7.746 -0.723 -1.190) 7.870 2.446 ( -1.024 -0.798 -13.649) 13.711 2.634 ( 1.328 -0.172 1.627) 2.108 2.714 ( 2.171 -0.280 -0.127) 2.193 2.778 ( 4.046 -0.433 -5.280) 6.666 2.861 ( 1.380 -0.484 -6.924) 7.077 3.074 ( 5.818 0.157 1.223) 5.947 3.117 ( 0.428 0.198 -0.143) 0.493 3.454 ( -4.886 0.159 1.380) 5.079 3.491 ( -2.937 0.083 -0.173) 2.944 3.546 ( -2.011 0.602 0.129) 2.103 3.560 ( -2.266 -0.423 0.017) 2.305 3.625 ( -0.129 0.436 3.516) 3.545 3.677 ( 2.270 0.389 0.588) 2.377 4.034 ( 3.395 0.604 4.109) 5.364 4.151 ( -3.689 1.372 4.689) 6.122 4.345 ( 2.834 2.779 -3.022) 4.989 4.580 ( -4.942 -0.803 -7.426) 8.956 4.843 ( -3.747 0.129 2.752) 4.651 4.859 ( -0.317 0.110 1.859) 1.889 ======================= Grid point 130 (40/108) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 10.906 5.116 3.392) 12.515 0.938 ( 7.860 0.102 1.449) 7.993 1.051 ( 5.912 0.316 -2.085) 6.277 1.068 ( 7.617 1.059 -2.511) 8.089 1.255 ( 2.887 -0.324 6.458) 7.081 1.304 ( -0.450 -1.954 2.853) 3.487 1.346 ( -1.046 -0.213 -0.604) 1.227 1.383 ( 0.770 1.642 1.401) 2.292 1.391 ( -0.003 6.905 0.840) 6.956 1.449 ( -3.369 1.668 1.416) 4.017 1.595 ( -2.243 -2.232 1.660) 3.573 1.733 ( 5.575 -2.614 0.426) 6.172 1.754 ( 4.460 -5.689 1.486) 7.380 1.826 ( -1.608 0.148 6.158) 6.366 1.882 ( 10.573 -1.625 -2.893) 11.082 1.963 ( 7.593 -0.040 1.348) 7.711 2.036 ( 5.266 -0.383 -0.919) 5.359 2.447 ( 0.558 -0.298 -13.137) 13.152 2.637 ( -1.254 0.063 2.128) 2.471 2.747 ( 1.178 -0.037 0.056) 1.180 2.818 ( 0.124 -0.341 -3.886) 3.903 2.900 ( 3.414 -0.271 -4.311) 5.506 3.107 ( -0.960 -0.139 1.541) 1.821 3.168 ( 2.222 0.095 -1.485) 2.674 3.337 ( -3.704 -0.102 3.228) 4.914 3.447 ( -1.433 -0.008 -0.166) 1.443 3.536 ( 0.885 0.228 -0.173) 0.930 3.541 ( 0.004 0.208 -0.137) 0.249 3.644 ( 1.416 0.210 4.580) 4.799 3.717 ( 1.316 0.774 0.292) 1.554 4.071 ( -2.872 0.525 5.669) 6.377 4.087 ( 1.366 0.367 3.587) 3.855 4.365 ( 0.567 2.340 -4.752) 5.327 4.463 ( -6.461 -0.869 -5.730) 8.679 4.780 ( -2.395 0.403 3.706) 4.431 4.869 ( 1.237 0.914 -0.158) 1.546 ======================= Grid point 131 (41/108) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 1.719 5.320 2.460) 6.108 1.016 ( 1.308 1.187 -0.142) 1.772 1.144 ( 2.088 0.225 -0.398) 2.138 1.182 ( 1.854 3.121 1.250) 3.839 1.250 ( 0.625 2.169 0.540) 2.321 1.261 ( -2.161 2.159 -0.486) 3.093 1.339 ( 0.454 -1.680 2.825) 3.318 1.382 ( 2.750 -0.303 4.197) 5.027 1.424 ( 4.206 1.204 2.132) 4.867 1.481 ( 2.378 -1.163 -1.166) 2.893 1.567 ( 0.800 -1.338 2.503) 2.948 1.696 ( -4.398 -4.668 -0.775) 6.461 1.758 ( -4.329 -0.404 4.504) 6.260 1.991 ( 7.337 -2.063 2.226) 7.940 2.014 ( 1.105 -0.851 -1.279) 1.893 2.099 ( 5.295 0.320 0.710) 5.352 2.113 ( 3.786 -1.935 -0.467) 4.277 2.461 ( 0.659 0.493 -13.870) 13.894 2.592 ( -2.558 0.287 1.843) 3.166 2.713 ( -3.769 -0.005 -3.539) 5.170 2.872 ( 5.563 0.111 2.676) 6.174 3.010 ( 6.577 0.068 -3.769) 7.581 3.095 ( 0.024 -0.112 1.034) 1.040 3.168 ( -0.531 0.159 -2.649) 2.707 3.333 ( 1.328 -0.166 4.098) 4.311 3.432 ( -0.154 -0.017 1.426) 1.435 3.544 ( 0.031 0.409 0.678) 0.792 3.564 ( 1.464 0.114 -0.155) 1.476 3.666 ( 0.819 0.090 3.594) 3.687 3.719 ( -0.228 0.268 0.674) 0.761 4.012 ( -2.644 0.126 5.545) 6.145 4.104 ( 0.269 0.276 2.934) 2.959 4.335 ( -3.772 0.235 -4.545) 5.911 4.364 ( -1.865 0.757 -6.255) 6.571 4.741 ( -1.253 0.470 4.717) 4.903 4.888 ( 0.986 0.922 -1.571) 2.071 ======================= Grid point 132 (42/108) ======================= q-point: ( 0.45 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -2.284 1.999 3.382) 4.544 0.995 ( -2.385 -0.373 1.002) 2.613 1.117 ( -0.001 1.605 -1.150) 1.974 1.195 ( 0.251 2.156 -1.511) 2.644 1.242 ( 0.917 1.780 2.187) 2.965 1.265 ( -0.365 -0.774 3.464) 3.569 1.360 ( 1.322 -0.599 0.925) 1.721 1.442 ( -1.275 -0.077 -0.553) 1.392 1.504 ( 6.709 0.089 2.097) 7.030 1.531 ( 2.440 -1.483 1.448) 3.201 1.624 ( -2.097 -1.050 -0.076) 2.346 1.642 ( 0.153 1.320 4.161) 4.368 1.672 ( -2.735 -2.197 1.204) 3.709 1.989 ( -1.900 -0.211 1.119) 2.215 2.055 ( 0.286 -0.691 -1.000) 1.249 2.161 ( 1.359 0.154 2.363) 2.730 2.205 ( 2.600 -0.898 -1.176) 2.992 2.464 ( -0.016 0.346 -15.005) 15.009 2.553 ( -0.974 0.112 1.491) 1.785 2.661 ( -1.158 -0.292 -2.635) 2.893 2.977 ( 3.463 0.214 3.366) 4.834 3.073 ( 0.199 -0.060 0.530) 0.569 3.156 ( 4.094 0.251 -4.256) 5.911 3.167 ( 0.367 0.154 -2.536) 2.567 3.353 ( 0.470 -0.106 3.070) 3.108 3.437 ( 0.551 -0.091 0.486) 0.740 3.520 ( -1.788 0.155 5.065) 5.374 3.577 ( -0.062 -0.007 2.208) 2.209 3.681 ( 0.668 0.031 0.940) 1.153 3.728 ( 0.924 0.011 -0.780) 1.209 3.964 ( -1.721 0.053 5.663) 5.919 4.102 ( -0.120 0.059 2.900) 2.903 4.267 ( -2.008 -0.063 -4.150) 4.611 4.343 ( -0.403 0.471 -6.871) 6.899 4.723 ( -0.413 0.202 5.209) 5.230 4.897 ( 0.296 0.375 -2.272) 2.322 ======================= Grid point 139 (43/108) ======================= q-point: ( 0.09 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 14.517 -0.000 3.917) 15.036 0.693 ( 12.608 -0.000 4.283) 13.316 0.870 ( 10.751 -0.000 -2.937) 11.145 0.974 ( 3.169 -0.000 -6.866) 7.562 1.150 ( 12.070 -0.000 15.495) 19.642 1.241 ( -0.041 0.000 2.950) 2.950 1.294 ( 6.306 -0.000 1.951) 6.601 1.436 ( 1.268 -0.000 -0.922) 1.568 1.454 ( -2.498 0.000 -1.389) 2.858 1.542 ( -3.033 0.000 2.357) 3.841 1.570 ( -1.659 0.000 -0.345) 1.694 1.600 ( 1.073 -0.000 0.514) 1.189 1.626 ( 11.909 -0.000 -4.072) 12.586 1.730 ( 2.184 -0.000 -1.236) 2.510 1.804 ( 4.831 -0.000 2.056) 5.251 1.852 ( -0.538 0.000 6.384) 6.407 1.883 ( 8.502 -0.000 -1.282) 8.598 2.442 ( -0.913 0.000 -13.698) 13.728 2.634 ( 1.365 -0.000 1.595) 2.099 2.712 ( 2.185 -0.000 -0.173) 2.192 2.775 ( 4.056 -0.000 -5.444) 6.789 2.858 ( 1.430 -0.000 -7.030) 7.174 3.075 ( 5.795 -0.000 1.259) 5.930 3.118 ( 0.278 -0.000 -0.144) 0.313 3.455 ( -4.983 0.000 1.396) 5.175 3.492 ( -2.949 0.000 -0.232) 2.959 3.550 ( -2.749 0.000 -0.214) 2.757 3.557 ( -1.499 0.000 0.276) 1.524 3.628 ( -0.382 0.000 3.373) 3.394 3.679 ( 2.540 -0.000 0.461) 2.581 4.038 ( 3.308 -0.000 4.204) 5.350 4.158 ( -4.290 0.000 4.970) 6.565 4.362 ( 2.520 -0.000 -4.446) 5.110 4.575 ( -4.987 0.000 -7.154) 8.721 4.844 ( -3.660 0.000 2.897) 4.668 4.860 ( -0.014 0.000 1.975) 1.975 ======================= Grid point 140 (44/108) ======================= q-point: ( 0.18 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 10.582 2.616 2.122) 11.105 0.937 ( 9.865 -0.317 2.252) 10.124 1.052 ( 4.663 0.163 -3.237) 5.679 1.077 ( 9.121 0.375 -0.400) 9.137 1.250 ( 1.418 -0.325 2.192) 2.631 1.282 ( 1.590 -1.326 6.122) 6.462 1.340 ( 0.059 -0.335 -0.288) 0.445 1.384 ( -3.501 -0.326 0.937) 3.639 1.470 ( -1.870 3.941 2.182) 4.877 1.488 ( -0.800 5.981 0.936) 6.107 1.559 ( -1.633 -4.649 1.421) 5.128 1.701 ( -3.536 -3.067 -0.077) 4.682 1.709 ( 12.101 -1.418 2.939) 12.534 1.827 ( -1.420 0.075 6.523) 6.676 1.869 ( 10.432 -0.625 -3.324) 10.967 1.964 ( 8.280 0.101 1.177) 8.364 2.033 ( 4.998 -0.178 -0.969) 5.094 2.445 ( 0.921 -0.102 -13.134) 13.166 2.638 ( -1.130 0.021 2.147) 2.427 2.747 ( 1.403 -0.014 0.118) 1.408 2.816 ( 0.242 -0.128 -4.022) 4.032 2.898 ( 3.563 -0.104 -4.375) 5.643 3.106 ( -1.013 -0.052 1.555) 1.856 3.169 ( 2.216 0.037 -1.472) 2.661 3.337 ( -3.785 -0.036 3.236) 4.979 3.447 ( -1.441 -0.006 -0.163) 1.450 3.538 ( 0.869 0.090 -0.148) 0.886 3.543 ( 0.084 0.084 -0.113) 0.164 3.645 ( 1.359 0.082 4.583) 4.781 3.723 ( 1.151 0.264 0.109) 1.186 4.075 ( -3.522 0.194 5.982) 6.945 4.089 ( 1.665 0.113 3.497) 3.874 4.384 ( 0.139 1.023 -5.851) 5.942 4.455 ( -6.397 -0.470 -5.442) 8.412 4.783 ( -2.331 0.188 4.090) 4.711 4.876 ( 1.290 0.331 -0.112) 1.336 ======================= Grid point 141 (45/108) ======================= q-point: ( 0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.935 1.304 0.086) 1.607 1.031 ( -0.245 3.157 1.052) 3.337 1.148 ( 3.725 0.379 0.261) 3.754 1.207 ( 2.810 1.273 1.035) 3.254 1.264 ( -0.498 0.648 1.329) 1.560 1.276 ( -0.496 0.575 0.023) 0.760 1.322 ( -1.269 -1.352 2.413) 3.043 1.380 ( 3.792 0.006 4.617) 5.975 1.450 ( 2.898 3.399 1.603) 4.745 1.485 ( -0.105 1.667 -0.646) 1.791 1.549 ( 2.852 -1.938 2.408) 4.205 1.638 ( -4.343 -5.472 -0.179) 6.988 1.754 ( -4.102 -0.236 4.874) 6.375 1.969 ( 7.321 -1.658 2.873) 8.038 2.010 ( 2.896 0.003 -2.435) 3.784 2.096 ( 3.463 -1.121 0.067) 3.641 2.102 ( 4.978 0.126 0.358) 4.993 2.466 ( 0.806 0.281 -13.831) 13.857 2.595 ( -2.568 0.172 1.965) 3.238 2.713 ( -4.047 -0.023 -3.285) 5.212 2.873 ( 5.783 0.077 2.778) 6.416 3.010 ( 6.655 0.029 -3.639) 7.585 3.094 ( 0.161 -0.065 1.057) 1.071 3.170 ( -0.485 0.096 -2.690) 2.735 3.331 ( 1.350 -0.101 4.109) 4.326 3.432 ( -0.176 -0.009 1.402) 1.413 3.548 ( -0.016 0.251 0.658) 0.705 3.565 ( 1.388 0.061 -0.069) 1.391 3.667 ( 0.776 0.065 3.651) 3.733 3.721 ( -0.476 0.148 0.670) 0.835 4.013 ( -2.699 0.066 5.601) 6.218 4.106 ( 0.145 0.154 3.061) 3.068 4.337 ( -4.673 0.060 -4.477) 6.472 4.371 ( -1.232 0.507 -6.879) 7.007 4.746 ( -1.329 0.326 5.103) 5.283 4.896 ( 0.790 0.535 -1.495) 1.774 ======================= Grid point 142 (46/108) ======================= q-point: ( 0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -3.970 1.803 2.013) 4.802 0.992 ( -2.208 -0.222 0.537) 2.284 1.137 ( -1.907 2.345 0.613) 3.084 1.222 ( 0.123 1.486 0.317) 1.524 1.249 ( -0.920 0.605 3.719) 3.879 1.264 ( -0.528 0.389 0.189) 0.683 1.346 ( 1.377 -1.924 1.008) 2.572 1.440 ( -1.162 -0.200 -0.747) 1.395 1.506 ( 6.486 0.218 2.871) 7.097 1.524 ( 3.363 -0.202 1.134) 3.555 1.604 ( -1.353 -1.884 0.415) 2.356 1.646 ( 1.438 -1.394 -0.489) 2.062 1.662 ( -2.297 0.906 5.993) 6.482 1.987 ( -1.422 -0.191 1.003) 1.751 2.046 ( 0.541 -0.777 -1.801) 2.035 2.163 ( 1.269 0.207 1.961) 2.345 2.199 ( 3.812 -0.263 -0.241) 3.829 2.466 ( -0.500 0.026 -15.132) 15.141 2.554 ( -1.134 0.044 1.574) 1.940 2.659 ( -0.913 -0.153 -2.365) 2.540 2.979 ( 3.297 0.161 3.431) 4.761 3.072 ( 0.261 -0.042 0.601) 0.656 3.158 ( 3.944 0.189 -4.244) 5.797 3.169 ( 0.254 0.113 -2.577) 2.592 3.352 ( 0.544 -0.088 3.067) 3.116 3.436 ( 0.570 -0.068 0.472) 0.743 3.522 ( -1.936 0.122 5.091) 5.448 3.577 ( -0.071 -0.004 2.250) 2.251 3.682 ( 0.638 0.031 0.963) 1.155 3.728 ( 0.901 0.008 -0.765) 1.181 3.964 ( -1.767 0.035 5.679) 5.948 4.103 ( -0.200 0.033 2.966) 2.973 4.267 ( -1.931 -0.030 -4.147) 4.575 4.347 ( -0.843 0.351 -7.082) 7.141 4.725 ( -0.613 0.165 5.378) 5.415 4.900 ( -0.059 0.284 -2.232) 2.251 ======================= Grid point 143 (47/108) ======================= q-point: (-0.55 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.196 -1.429 4.014) 4.266 1.003 ( 2.977 1.070 0.938) 3.299 1.097 ( -1.288 -1.891 -0.750) 2.408 1.185 ( -2.367 0.151 -1.778) 2.965 1.212 ( -2.553 -3.377 2.234) 4.787 1.274 ( 0.334 0.795 2.277) 2.435 1.360 ( -0.294 -0.622 0.470) 0.833 1.442 ( 0.946 0.046 -0.139) 0.958 1.505 ( -6.674 0.161 2.081) 6.993 1.555 ( -0.257 2.507 -0.023) 2.520 1.618 ( -1.975 -1.103 2.352) 3.263 1.640 ( 5.687 0.331 5.026) 7.597 1.692 ( 2.144 1.116 -0.806) 2.548 1.994 ( 2.106 0.671 1.255) 2.542 2.059 ( 0.361 -0.051 -1.011) 1.075 2.160 ( -1.428 0.008 2.425) 2.814 2.218 ( -1.532 1.423 -1.236) 2.429 2.458 ( -0.348 -0.667 -14.982) 15.001 2.552 ( 0.853 -0.154 1.474) 1.710 2.665 ( 1.336 0.348 -3.029) 3.329 2.975 ( -3.622 -0.200 3.296) 4.901 3.073 ( -0.149 0.058 0.444) 0.472 3.153 ( -4.252 -0.236 -4.268) 6.029 3.166 ( -0.487 -0.148 -2.487) 2.539 3.354 ( -0.392 0.088 3.068) 3.094 3.438 ( -0.529 0.086 0.498) 0.732 3.519 ( 1.611 -0.139 5.042) 5.295 3.577 ( 0.048 0.008 2.165) 2.165 3.681 ( -0.693 -0.018 0.908) 1.142 3.728 ( -0.948 -0.010 -0.795) 1.237 3.963 ( 1.668 -0.057 5.641) 5.882 4.101 ( 0.033 -0.071 2.822) 2.823 4.268 ( 2.111 0.083 -4.151) 4.657 4.338 ( -0.120 -0.446 -6.627) 6.643 4.721 ( 0.224 -0.171 5.021) 5.029 4.893 ( -0.691 -0.348 -2.314) 2.440 ======================= Grid point 144 (48/108) ======================= q-point: (-0.45 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -3.002 -5.435 3.791) 7.275 1.006 ( -2.343 -0.526 0.035) 2.402 1.135 ( -4.194 -2.946 1.014) 5.225 1.150 ( 2.980 -1.275 -0.109) 3.243 1.216 ( -0.394 -3.454 -2.138) 4.081 1.237 ( -0.695 -2.012 -0.307) 2.151 1.356 ( -3.142 1.186 4.209) 5.385 1.388 ( -0.921 0.864 2.887) 3.151 1.421 ( -3.006 0.451 2.143) 3.719 1.503 ( -4.147 2.237 -1.308) 4.890 1.582 ( 1.105 1.651 2.446) 3.151 1.733 ( 4.112 1.978 1.470) 4.794 1.764 ( 4.267 0.657 1.535) 4.582 2.009 ( -4.265 1.384 1.451) 4.712 2.031 ( -1.650 1.962 -0.293) 2.581 2.095 ( -5.456 -0.366 1.218) 5.603 2.136 ( -4.518 2.195 -0.793) 5.085 2.455 ( -0.367 -0.572 -13.947) 13.963 2.589 ( 2.539 -0.310 1.688) 3.065 2.713 ( 3.380 -0.044 -3.854) 5.127 2.871 ( -5.278 -0.095 2.540) 5.858 3.009 ( -6.464 -0.102 -3.913) 7.557 3.096 ( 0.142 0.126 0.995) 1.013 3.166 ( 0.600 -0.167 -2.611) 2.684 3.334 ( -1.294 0.175 4.079) 4.283 3.432 ( 0.122 0.021 1.461) 1.466 3.540 ( -0.062 -0.429 0.689) 0.814 3.563 ( -1.571 -0.134 -0.263) 1.599 3.665 ( -0.862 -0.062 3.520) 3.624 3.716 ( -0.144 -0.329 0.701) 0.787 4.011 ( 2.557 -0.163 5.459) 6.031 4.100 ( -0.440 -0.327 2.756) 2.810 4.331 ( 1.736 -0.605 -4.649) 4.999 4.357 ( 3.531 -0.520 -5.376) 6.453 4.736 ( 1.216 -0.396 4.170) 4.362 4.877 ( -1.264 -1.041 -1.659) 2.331 ======================= Grid point 145 (49/108) ======================= q-point: (-0.36 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -9.928 -5.289 4.078) 11.965 0.936 ( -5.971 -0.203 1.170) 6.088 1.036 ( -7.721 -2.111 -2.263) 8.318 1.064 ( -5.867 0.215 -3.006) 6.596 1.252 ( -2.981 -1.953 9.738) 10.370 1.287 ( 1.549 -4.890 1.001) 5.226 1.309 ( 0.056 -3.962 -0.117) 3.964 1.366 ( -1.013 1.525 0.605) 1.928 1.385 ( -2.388 1.467 0.687) 2.886 1.451 ( 4.090 1.331 0.294) 4.311 1.615 ( 1.148 1.640 1.629) 2.582 1.758 ( -3.677 1.837 -0.758) 4.180 1.810 ( -6.253 3.059 4.376) 8.222 1.829 ( 0.718 2.087 2.831) 3.590 1.899 ( -11.418 1.144 -1.762) 11.610 1.969 ( -5.870 1.290 1.165) 6.122 2.040 ( -5.641 0.265 -0.849) 5.711 2.451 ( 0.036 0.444 -13.135) 13.143 2.636 ( 1.458 -0.101 2.087) 2.548 2.748 ( -0.787 0.051 -0.051) 0.790 2.823 ( 0.116 0.440 -3.676) 3.704 2.903 ( -3.179 0.335 -4.206) 5.283 3.109 ( 0.871 0.181 1.518) 1.759 3.167 ( -2.232 -0.115 -1.508) 2.697 3.339 ( 3.572 0.146 3.210) 4.805 3.447 ( 1.392 -0.014 -0.178) 1.403 3.533 ( -0.901 -0.257 -0.218) 0.962 3.538 ( 0.147 -0.232 -0.181) 0.329 3.641 ( -1.522 -0.228 4.569) 4.821 3.706 ( -1.659 -1.206 0.667) 2.157 4.064 ( 2.116 -0.717 5.309) 5.760 4.081 ( -1.304 -0.618 3.513) 3.798 4.337 ( -1.257 -2.666 -3.224) 4.369 4.472 ( 6.696 0.813 -5.867) 8.940 4.776 ( 2.537 -0.302 3.029) 3.963 4.857 ( -1.155 -1.276 -0.201) 1.733 ======================= Grid point 146 (50/108) ======================= q-point: (-0.27 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -12.118 -2.115 5.094) 13.314 0.751 ( -10.666 2.944 4.484) 11.939 0.864 ( -9.416 -0.650 -3.382) 10.026 0.980 ( -2.927 0.196 -4.718) 5.555 1.174 ( -8.395 0.200 13.165) 15.615 1.252 ( -5.564 -0.097 4.689) 7.277 1.274 ( -3.685 -1.707 2.150) 4.595 1.340 ( 0.313 -4.562 -2.427) 5.177 1.438 ( 2.799 -0.438 -2.046) 3.494 1.526 ( 3.062 0.222 0.148) 3.073 1.560 ( -2.693 -1.707 1.528) 3.536 1.626 ( -10.633 -0.406 -2.147) 10.855 1.657 ( -3.250 3.169 -0.133) 4.541 1.723 ( -5.944 -0.572 -0.545) 5.996 1.823 ( -2.749 0.766 1.696) 3.319 1.876 ( -1.757 2.096 4.866) 5.582 1.899 ( -5.705 1.362 -0.688) 5.906 2.458 ( 1.305 1.311 -13.526) 13.652 2.637 ( -1.231 0.270 1.706) 2.121 2.718 ( -2.127 0.497 -0.000) 2.184 2.785 ( -4.001 0.852 -4.910) 6.391 2.868 ( -1.260 0.741 -6.625) 6.784 3.072 ( -5.870 -0.241 1.125) 5.982 3.114 ( -0.852 -0.363 -0.145) 0.937 3.452 ( 4.627 -0.229 1.378) 4.833 3.489 ( 2.650 -0.503 0.088) 2.699 3.540 ( 1.658 -0.453 0.452) 1.778 3.564 ( 2.720 0.236 -0.063) 2.731 3.619 ( -0.382 -0.657 3.813) 3.889 3.671 ( -1.565 -0.778 0.965) 1.996 4.025 ( -3.618 -1.001 3.860) 5.385 4.126 ( 1.532 -3.122 3.915) 5.236 4.311 ( -2.636 -3.012 0.160) 4.006 4.589 ( 4.708 0.891 -7.793) 9.148 4.842 ( 3.902 -0.119 2.499) 4.635 4.857 ( 1.194 -0.131 1.500) 1.921 ======================= Grid point 147 (51/108) ======================= q-point: (-0.18 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -8.669 3.158 7.081) 11.630 0.516 ( -9.276 5.573 8.377) 13.685 0.682 ( -8.115 1.629 -4.441) 9.393 0.867 ( -15.123 3.192 17.262) 23.171 0.941 ( -1.088 1.295 -7.882) 8.062 1.199 ( -1.817 -1.361 5.795) 6.224 1.238 ( -0.886 -0.356 3.735) 3.855 1.335 ( -6.262 -3.385 -3.016) 7.731 1.413 ( -2.519 -2.821 -2.391) 4.474 1.516 ( 1.504 -1.571 -1.080) 2.428 1.550 ( -1.766 -2.832 -0.218) 3.345 1.562 ( -0.688 -1.421 0.795) 1.768 1.612 ( -1.224 0.594 -0.515) 1.455 1.622 ( -2.413 0.313 -0.139) 2.437 1.756 ( -2.653 0.735 -0.709) 2.843 1.796 ( -0.915 1.325 -1.605) 2.273 1.896 ( 2.191 2.075 6.429) 7.102 2.492 ( 2.683 1.159 -14.786) 15.072 2.600 ( -1.780 0.256 0.917) 2.018 2.640 ( -5.793 0.335 0.417) 5.818 2.675 ( -4.734 0.190 -4.799) 6.744 2.776 ( -9.593 0.191 -10.434) 14.175 2.985 ( -2.511 0.014 2.046) 3.239 3.078 ( -2.356 -1.024 -2.213) 3.390 3.499 ( 1.005 -0.301 2.114) 2.359 3.555 ( 3.595 -0.907 3.173) 4.880 3.582 ( 1.706 -0.799 1.102) 2.183 3.610 ( 1.741 0.583 1.103) 2.142 3.641 ( 1.882 -1.763 2.893) 3.875 3.705 ( 4.210 0.524 -0.219) 4.248 3.951 ( -4.363 -2.031 4.106) 6.326 4.123 ( -6.267 -9.615 -0.672) 11.497 4.290 ( 0.446 0.036 5.808) 5.825 4.641 ( 1.078 0.088 -8.168) 8.239 4.896 ( 2.341 1.399 1.934) 3.344 4.933 ( 4.936 0.647 1.325) 5.152 ======================= Grid point 148 (52/108) ======================= q-point: (-0.09 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.000 10.412 6.094) 12.065 0.384 ( 0.000 5.529 14.449) 15.470 0.550 ( 0.000 2.199 2.569) 3.382 0.685 ( 0.000 1.630 15.585) 15.670 0.926 ( 0.000 1.077 -9.880) 9.938 1.187 ( -0.000 -1.317 5.364) 5.523 1.242 ( -0.000 -0.541 -4.270) 4.304 1.245 ( -0.000 -0.622 5.198) 5.235 1.407 ( -0.000 -2.233 -2.175) 3.117 1.544 ( -0.000 -1.865 -0.826) 2.040 1.554 ( -0.000 -5.042 -0.064) 5.042 1.555 ( -0.000 -0.876 0.465) 0.992 1.585 ( 0.000 1.018 -0.681) 1.225 1.622 ( 0.000 0.537 -0.833) 0.991 1.730 ( 0.000 1.999 -0.459) 2.051 1.789 ( 0.000 0.076 -2.179) 2.180 1.941 ( 0.000 1.698 2.915) 3.374 2.532 ( 0.000 0.603 -19.106) 19.115 2.559 ( 0.000 0.073 0.393) 0.399 2.562 ( 0.000 0.061 0.383) 0.388 2.579 ( 0.000 0.126 0.594) 0.607 2.618 ( 0.000 0.091 -0.778) 0.783 2.961 ( 0.000 0.163 1.956) 1.963 3.057 ( -0.000 -0.583 -2.372) 2.443 3.510 ( -0.000 -0.096 1.873) 1.875 3.589 ( 0.000 0.327 0.257) 0.416 3.605 ( -0.000 -0.320 1.897) 1.924 3.622 ( 0.000 0.701 -0.130) 0.713 3.748 ( 0.000 0.074 0.363) 0.371 3.768 ( 0.000 0.090 -0.397) 0.407 3.890 ( -0.000 -9.233 7.187) 11.700 4.056 ( -0.000 -9.250 1.037) 9.308 4.305 ( 0.000 0.040 6.475) 6.475 4.650 ( -0.000 -0.020 -7.954) 7.954 4.915 ( 0.000 1.392 2.207) 2.610 4.996 ( 0.000 0.660 -1.478) 1.619 ======================= Grid point 151 (53/108) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.068 0.000 0.083) 0.108 1.050 ( -0.294 0.000 0.525) 0.602 1.151 ( 4.259 -0.000 0.626) 4.305 1.212 ( 2.960 -0.000 1.043) 3.138 1.267 ( 0.070 -0.000 1.136) 1.138 1.278 ( 0.557 -0.000 0.428) 0.702 1.314 ( -1.799 0.000 2.480) 3.064 1.380 ( 4.153 -0.000 4.697) 6.270 1.479 ( 0.568 -0.000 0.636) 0.853 1.499 ( -2.322 0.000 0.055) 2.323 1.534 ( 5.396 -0.000 2.201) 5.827 1.599 ( -3.978 0.000 0.655) 4.031 1.753 ( -3.972 0.000 4.814) 6.242 1.959 ( 7.210 -0.000 3.134) 7.862 2.011 ( 3.668 -0.000 -2.969) 4.719 2.089 ( 3.048 -0.000 0.424) 3.077 2.102 ( 5.108 -0.000 0.190) 5.111 2.467 ( 0.847 -0.000 -13.820) 13.846 2.596 ( -2.571 0.000 2.012) 3.264 2.713 ( -4.146 0.000 -3.187) 5.230 2.874 ( 5.865 -0.000 2.815) 6.506 3.011 ( 6.682 -0.000 -3.586) 7.584 3.093 ( 0.215 -0.000 1.064) 1.086 3.170 ( -0.469 0.000 -2.707) 2.748 3.330 ( 1.356 -0.000 4.112) 4.330 3.432 ( -0.183 0.000 1.393) 1.405 3.549 ( -0.041 0.000 0.648) 0.649 3.565 ( 1.363 -0.000 -0.036) 1.364 3.667 ( 0.758 -0.000 3.673) 3.750 3.722 ( -0.563 0.000 0.671) 0.876 4.014 ( -2.718 0.000 5.621) 6.243 4.107 ( 0.100 -0.000 3.107) 3.108 4.337 ( -4.885 0.000 -4.463) 6.617 4.374 ( -1.114 0.000 -7.091) 7.178 4.748 ( -1.368 0.000 5.239) 5.414 4.899 ( 0.720 -0.000 -1.465) 1.633 ======================= Grid point 152 (54/108) ======================= q-point: ( 0.27 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -4.927 1.112 1.011) 5.151 0.987 ( -2.247 -0.568 0.004) 2.318 1.167 ( -2.760 2.734 3.222) 5.047 1.212 ( -1.815 -2.069 3.008) 4.077 1.262 ( 0.670 0.211 0.760) 1.035 1.281 ( -0.884 3.235 -0.434) 3.382 1.319 ( 0.345 -2.989 0.504) 3.051 1.441 ( -0.700 0.258 -0.785) 1.082 1.509 ( 5.200 0.295 2.701) 5.867 1.516 ( 3.244 -1.104 1.511) 3.745 1.598 ( 2.555 0.570 0.998) 2.802 1.629 ( -0.706 -1.336 0.349) 1.550 1.670 ( -0.891 0.394 5.438) 5.525 1.986 ( -0.630 -0.094 1.150) 1.315 2.040 ( 0.226 -0.327 -2.784) 2.812 2.165 ( 1.210 0.085 1.533) 1.955 2.198 ( 4.660 -0.002 0.709) 4.714 2.465 ( -0.873 -0.043 -15.237) 15.262 2.554 ( -1.247 0.008 1.656) 2.072 2.658 ( -0.733 -0.041 -2.255) 2.372 2.981 ( 3.189 0.059 3.469) 4.712 3.072 ( 0.306 -0.015 0.639) 0.708 3.159 ( 3.853 0.070 -4.236) 5.726 3.170 ( 0.186 0.041 -2.600) 2.607 3.351 ( 0.587 -0.034 3.063) 3.119 3.436 ( 0.580 -0.025 0.462) 0.742 3.523 ( -2.018 0.046 5.108) 5.493 3.577 ( -0.075 -0.001 2.277) 2.278 3.682 ( 0.617 0.013 0.974) 1.154 3.728 ( 0.886 0.003 -0.755) 1.164 3.965 ( -1.793 0.012 5.688) 5.963 4.103 ( -0.247 0.009 3.003) 3.013 4.267 ( -1.891 -0.008 -4.144) 4.555 4.350 ( -1.088 0.129 -7.203) 7.286 4.726 ( -0.743 0.064 5.476) 5.526 4.903 ( -0.267 0.105 -2.208) 2.226 ======================= Grid point 153 (55/108) ======================= q-point: (-0.64 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -1.485 -0.548 3.873) 4.184 1.013 ( 4.371 0.571 -0.173) 4.411 1.086 ( -3.131 0.288 1.614) 3.534 1.165 ( -4.660 -3.853 2.905) 6.709 1.199 ( -2.886 0.981 -2.374) 3.864 1.281 ( -0.963 0.402 0.165) 1.057 1.349 ( 1.760 -0.996 0.220) 2.034 1.444 ( 0.827 0.290 -0.097) 0.882 1.507 ( -6.636 0.203 2.692) 7.164 1.569 ( 1.095 -0.174 -1.467) 1.838 1.623 ( -0.134 1.942 5.845) 6.160 1.644 ( 4.828 0.733 3.325) 5.908 1.691 ( 1.885 -1.317 -0.718) 2.409 2.004 ( 2.372 1.178 0.992) 2.828 2.054 ( 0.838 -0.758 -1.373) 1.779 2.161 ( -1.457 0.061 2.302) 2.725 2.233 ( -0.854 1.157 -0.683) 1.592 2.451 ( -0.533 -0.597 -15.120) 15.141 2.550 ( 0.794 -0.110 1.488) 1.691 2.668 ( 1.414 0.238 -3.377) 3.669 2.973 ( -3.729 -0.120 3.241) 4.942 3.074 ( -0.124 0.036 0.372) 0.394 3.151 ( -4.368 -0.142 -4.276) 6.114 3.164 ( -0.578 -0.091 -2.448) 2.517 3.355 ( -0.333 0.048 3.062) 3.081 3.439 ( -0.510 0.053 0.506) 0.721 3.518 ( 1.467 -0.081 5.027) 5.237 3.577 ( 0.035 0.005 2.133) 2.134 3.681 ( -0.706 -0.006 0.880) 1.128 3.728 ( -0.966 -0.006 -0.805) 1.257 3.963 ( 1.624 -0.038 5.621) 5.851 4.101 ( -0.033 -0.049 2.759) 2.760 4.269 ( 2.210 0.063 -4.150) 4.702 4.334 ( -0.555 -0.272 -6.431) 6.461 4.719 ( 0.099 -0.095 4.874) 4.876 4.890 ( -0.999 -0.208 -2.345) 2.558 ======================= Grid point 154 (56/108) ======================= q-point: (-0.55 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -4.133 -4.009 4.876) 7.546 1.007 ( -3.105 0.613 0.619) 3.225 1.092 ( -3.868 -4.139 2.004) 6.010 1.146 ( 4.333 -0.173 -1.050) 4.461 1.184 ( -0.054 -2.212 -3.246) 3.928 1.218 ( -3.541 -1.576 -1.805) 4.275 1.365 ( -5.214 0.543 5.633) 7.695 1.398 ( 1.172 0.934 0.902) 1.749 1.429 ( -2.328 0.783 2.624) 3.594 1.521 ( -4.686 1.035 -0.706) 4.850 1.605 ( 1.882 2.549 1.749) 3.619 1.744 ( 4.274 0.403 4.741) 6.396 1.768 ( 3.877 -0.053 -1.896) 4.316 2.024 ( -1.905 1.342 1.282) 2.660 2.049 ( -1.615 1.121 -0.478) 2.023 2.092 ( -5.756 -0.032 1.642) 5.985 2.158 ( -5.251 1.741 -0.834) 5.594 2.449 ( 0.035 -0.467 -14.050) 14.058 2.586 ( 2.517 -0.236 1.551) 2.966 2.712 ( 2.997 -0.070 -4.128) 5.101 2.870 ( -5.020 -0.054 2.413) 5.570 3.008 ( -6.350 -0.099 -4.019) 7.516 3.097 ( 0.283 0.098 0.950) 0.996 3.165 ( 0.672 -0.123 -2.591) 2.679 3.336 ( -1.256 0.130 4.057) 4.249 3.432 ( 0.089 0.018 1.496) 1.499 3.535 ( -0.065 -0.318 0.683) 0.756 3.561 ( -1.672 -0.107 -0.362) 1.714 3.665 ( -0.875 -0.014 3.450) 3.560 3.712 ( -0.547 -0.289 0.749) 0.972 4.009 ( 2.461 -0.144 5.367) 5.906 4.097 ( -0.606 -0.268 2.582) 2.665 4.323 ( -0.178 -0.721 -4.505) 4.566 4.353 ( 5.094 -0.164 -4.765) 6.977 4.733 ( 1.250 -0.216 3.632) 3.848 4.866 ( -1.551 -0.828 -1.726) 2.464 ======================= Grid point 155 (57/108) ======================= q-point: (-0.45 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -8.181 -3.961 4.393) 10.096 0.934 ( -4.508 -0.081 0.853) 4.588 1.012 ( -6.901 -2.145 -2.574) 7.672 1.064 ( -6.480 -0.539 -2.555) 6.987 1.198 ( -1.825 -5.192 6.290) 8.358 1.253 ( 0.728 -3.691 1.123) 3.926 1.280 ( -3.231 -0.308 4.199) 5.307 1.385 ( 1.042 1.702 -0.160) 2.002 1.405 ( -2.955 1.696 0.588) 3.457 1.468 ( 3.192 1.485 -0.423) 3.546 1.633 ( 0.399 1.771 1.178) 2.164 1.772 ( -3.284 0.887 -1.383) 3.672 1.815 ( 0.272 -0.341 6.166) 6.181 1.874 ( -7.026 4.186 0.457) 8.191 1.903 ( -12.251 -0.110 -0.083) 12.252 1.991 ( -4.493 2.297 0.303) 5.056 2.041 ( -5.954 -0.070 -0.693) 5.995 2.456 ( 0.647 0.460 -13.127) 13.151 2.635 ( 1.670 -0.114 2.027) 2.629 2.748 ( -0.335 0.055 -0.173) 0.381 2.827 ( 0.452 0.403 -3.480) 3.533 2.907 ( -2.952 0.285 -4.095) 5.056 3.111 ( 0.773 0.165 1.493) 1.689 3.166 ( -2.244 -0.096 -1.535) 2.720 3.340 ( 3.435 0.147 3.182) 4.684 3.446 ( 1.292 -0.043 -0.202) 1.309 3.531 ( -0.886 -0.174 -0.277) 0.944 3.536 ( 0.335 -0.170 -0.231) 0.441 3.639 ( -1.612 -0.080 4.531) 4.810 3.691 ( -2.186 -1.423 1.209) 2.875 4.056 ( 1.557 -0.710 5.072) 5.353 4.074 ( -1.665 -0.707 3.192) 3.669 4.310 ( -1.736 -2.182 -1.689) 3.260 4.480 ( 6.946 0.609 -5.871) 9.116 4.774 ( 2.752 -0.014 2.238) 3.547 4.842 ( -1.103 -1.308 -0.175) 1.720 ======================= Grid point 156 (58/108) ======================= q-point: (-0.36 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -8.652 0.617 4.910) 9.967 0.784 ( -9.306 3.156 4.387) 10.762 0.855 ( -8.264 -0.965 -3.384) 8.982 0.979 ( -2.746 -0.383 -2.273) 3.585 1.153 ( -6.829 -4.843 9.505) 12.666 1.220 ( -2.566 -2.290 5.755) 6.704 1.259 ( -2.844 -3.441 -0.031) 4.464 1.331 ( -2.143 2.922 0.676) 3.686 1.440 ( 1.928 0.875 -2.146) 3.014 1.527 ( 0.807 -0.283 -0.197) 0.877 1.550 ( -2.970 -0.060 1.318) 3.250 1.618 ( -11.759 -0.953 -1.638) 11.910 1.675 ( -6.404 0.111 0.635) 6.436 1.727 ( -5.150 1.327 -1.126) 5.436 1.826 ( -2.840 -0.036 2.428) 3.737 1.900 ( -3.345 2.124 3.209) 5.099 1.915 ( -3.695 1.440 0.210) 3.971 2.473 ( 1.640 1.386 -13.372) 13.543 2.640 ( -1.101 0.264 1.795) 2.122 2.724 ( -2.043 0.598 0.177) 2.136 2.796 ( -3.897 1.163 -4.613) 6.149 2.876 ( -1.146 0.664 -6.203) 6.343 3.069 ( -5.914 -0.224 0.992) 6.000 3.109 ( -1.472 -0.456 -0.163) 1.549 3.449 ( 4.081 -0.240 1.486) 4.350 3.479 ( 1.788 -1.232 0.795) 2.312 3.537 ( 1.765 -0.012 0.664) 1.886 3.565 ( 2.830 -0.033 0.134) 2.834 3.613 ( -0.599 -0.437 3.857) 3.927 3.660 ( -0.671 -1.119 1.550) 2.026 4.014 ( -3.887 -1.048 3.544) 5.363 4.086 ( -1.571 -4.070 3.258) 5.445 4.285 ( -1.216 -1.703 3.022) 3.676 4.598 ( 4.272 0.634 -7.922) 9.022 4.841 ( 3.922 -0.057 2.396) 4.596 4.856 ( 2.497 -0.040 0.964) 2.678 ======================= Grid point 157 (59/108) ======================= q-point: (-0.27 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -3.483 7.381 5.868) 10.052 0.578 ( -7.705 5.571 7.742) 12.262 0.701 ( -6.702 1.694 -2.386) 7.312 0.899 ( -12.578 1.955 11.944) 17.455 0.961 ( -2.217 2.426 -3.185) 4.577 1.183 ( -2.157 -1.567 5.119) 5.772 1.231 ( -1.074 -0.899 3.338) 3.620 1.294 ( -3.414 -3.652 -1.851) 5.331 1.378 ( -4.996 -3.379 -0.972) 6.110 1.497 ( -1.765 -2.124 0.022) 2.762 1.516 ( -1.810 -2.882 -0.973) 3.540 1.547 ( -1.045 -1.194 1.783) 2.386 1.607 ( 0.831 -0.660 -1.932) 2.205 1.639 ( -2.844 1.801 -1.593) 3.725 1.757 ( -2.705 -0.228 -0.213) 2.723 1.813 ( -1.685 1.498 -1.776) 2.870 1.919 ( 2.238 1.940 6.671) 7.298 2.507 ( 2.429 1.519 -14.278) 14.563 2.603 ( -1.838 0.323 0.949) 2.093 2.644 ( -5.889 0.420 0.562) 5.930 2.678 ( -5.236 0.439 -4.412) 6.861 2.777 ( -10.425 -0.113 -9.414) 14.047 2.985 ( -2.250 0.086 1.886) 2.938 3.065 ( -2.284 -1.289 -1.967) 3.278 3.491 ( 1.222 -1.514 4.802) 5.182 3.533 ( 3.123 -2.676 6.070) 7.332 3.578 ( 1.599 0.057 0.963) 1.867 3.613 ( 1.825 -0.068 2.640) 3.210 3.631 ( 1.111 -0.110 0.664) 1.299 3.709 ( 4.116 0.168 -0.263) 4.127 3.925 ( -6.453 -2.671 3.868) 7.983 4.025 ( -6.576 -7.564 1.842) 10.191 4.293 ( 1.210 0.308 6.469) 6.589 4.640 ( 0.615 -0.312 -7.569) 7.600 4.913 ( 2.787 1.544 1.058) 3.357 4.941 ( 5.421 0.774 0.856) 5.542 ======================= Grid point 158 (60/108) ======================= q-point: (-0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 0.000 11.812 3.807) 12.411 0.463 ( 0.000 8.325 11.606) 14.283 0.581 ( 0.000 3.338 -0.745) 3.420 0.712 ( 0.000 3.387 18.600) 18.906 0.942 ( 0.000 1.944 -9.005) 9.213 1.166 ( -0.000 -2.585 1.208) 2.853 1.234 ( -0.000 -0.811 2.179) 2.325 1.236 ( -0.000 -1.174 4.521) 4.671 1.374 ( -0.000 -3.571 -1.866) 4.029 1.475 ( -0.000 -7.331 1.642) 7.513 1.540 ( -0.000 -0.724 -1.548) 1.709 1.542 ( -0.000 -1.492 0.918) 1.752 1.598 ( 0.000 1.292 -1.187) 1.755 1.626 ( 0.000 0.145 -2.622) 2.626 1.737 ( -0.000 -0.532 -0.235) 0.582 1.799 ( 0.000 1.375 -2.611) 2.951 1.960 ( 0.000 1.606 2.404) 2.891 2.541 ( 0.000 0.990 -18.106) 18.134 2.560 ( 0.000 0.126 0.360) 0.381 2.563 ( 0.000 0.098 0.363) 0.376 2.581 ( 0.000 0.212 0.564) 0.603 2.619 ( 0.000 0.153 -0.795) 0.809 2.964 ( 0.000 0.309 1.950) 1.974 3.049 ( -0.000 -0.773 -2.209) 2.341 3.508 ( -0.000 -0.310 2.797) 2.814 3.592 ( 0.000 0.167 0.990) 1.004 3.599 ( -0.000 -1.036 3.169) 3.334 3.631 ( 0.000 0.803 -0.130) 0.814 3.749 ( 0.000 0.124 0.369) 0.389 3.751 ( -0.000 -13.164 16.092) 20.791 3.770 ( 0.000 0.151 -0.400) 0.428 3.982 ( -0.000 -4.798 1.682) 5.084 4.307 ( 0.000 0.381 6.749) 6.760 4.646 ( -0.000 -0.550 -7.271) 7.292 4.933 ( 0.000 1.859 1.296) 2.266 5.004 ( 0.000 0.847 -1.549) 1.765 ======================= Grid point 163 (61/108) ======================= q-point: (-0.73 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -2.146 0.000 3.688) 4.267 1.015 ( 5.022 -0.000 -1.088) 5.139 1.097 ( -4.250 0.000 4.273) 6.026 1.136 ( -4.370 0.000 1.600) 4.654 1.206 ( -3.782 0.000 -1.921) 4.242 1.283 ( -2.206 0.000 -1.216) 2.519 1.343 ( 3.295 -0.000 0.365) 3.315 1.446 ( 0.751 -0.000 -0.206) 0.779 1.508 ( -6.652 0.000 3.166) 7.367 1.566 ( 1.379 -0.000 -1.020) 1.715 1.634 ( 3.984 -0.000 8.115) 9.040 1.663 ( -0.605 0.000 0.400) 0.726 1.670 ( 3.681 -0.000 -0.260) 3.691 2.013 ( 2.578 -0.000 0.875) 2.722 2.048 ( 0.928 -0.000 -1.655) 1.897 2.161 ( -1.465 0.000 2.237) 2.673 2.240 ( -0.628 0.000 -0.350) 0.719 2.447 ( -0.584 0.000 -15.235) 15.246 2.549 ( 0.778 -0.000 1.495) 1.685 2.670 ( 1.432 -0.000 -3.513) 3.793 2.973 ( -3.766 0.000 3.220) 4.955 3.074 ( -0.117 0.000 0.343) 0.363 3.150 ( -4.411 0.000 -4.278) 6.145 3.164 ( -0.612 0.000 -2.433) 2.509 3.355 ( -0.312 0.000 3.059) 3.075 3.439 ( -0.503 0.000 0.508) 0.715 3.517 ( 1.411 -0.000 5.022) 5.217 3.577 ( 0.029 -0.000 2.122) 2.122 3.681 ( -0.709 0.000 0.868) 1.121 3.728 ( -0.973 0.000 -0.809) 1.265 3.962 ( 1.608 -0.000 5.613) 5.839 4.100 ( -0.058 0.000 2.735) 2.735 4.269 ( 2.253 -0.000 -4.150) 4.722 4.332 ( -0.727 0.000 -6.355) 6.397 4.719 ( 0.057 -0.000 4.818) 4.818 4.888 ( -1.116 0.000 -2.356) 2.607 ======================= Grid point 165 (62/108) ======================= q-point: (-0.64 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -4.886 -1.472 5.494) 7.498 1.020 ( -3.295 1.838 1.717) 4.145 1.051 ( -4.157 -3.161 1.326) 5.388 1.143 ( 4.958 -0.269 -1.488) 5.184 1.170 ( 0.317 -0.445 -2.825) 2.877 1.205 ( -4.935 -0.667 -3.357) 6.005 1.368 ( -5.949 0.150 6.261) 8.638 1.406 ( 2.635 0.404 -0.605) 2.734 1.435 ( -2.772 0.321 3.504) 4.479 1.527 ( -4.151 0.204 -0.241) 4.163 1.629 ( 1.262 1.396 1.243) 2.255 1.746 ( 4.395 0.077 5.491) 7.034 1.764 ( 4.064 -0.400 -2.547) 4.813 2.035 ( -1.279 0.618 1.111) 1.803 2.055 ( -1.247 0.175 -0.606) 1.398 2.094 ( -5.627 0.144 1.698) 5.880 2.172 ( -5.772 0.662 -0.785) 5.862 2.446 ( 0.355 -0.182 -14.130) 14.135 2.584 ( 2.503 -0.088 1.471) 2.904 2.712 ( 2.756 -0.034 -4.283) 5.094 2.870 ( -4.870 -0.016 2.337) 5.401 3.007 ( -6.279 -0.042 -4.069) 7.482 3.098 ( 0.361 0.037 0.920) 0.989 3.164 ( 0.718 -0.045 -2.586) 2.684 3.337 ( -1.230 0.047 4.040) 4.224 3.432 ( 0.067 0.007 1.519) 1.520 3.533 ( -0.055 -0.116 0.672) 0.684 3.560 ( -1.730 -0.041 -0.421) 1.781 3.665 ( -0.861 0.005 3.408) 3.515 3.710 ( -0.827 -0.119 0.791) 1.150 4.008 ( 2.395 -0.058 5.305) 5.821 4.095 ( -0.710 -0.104 2.472) 2.574 4.317 ( -0.977 -0.308 -4.259) 4.381 4.352 ( 5.683 -0.027 -4.545) 7.277 4.732 ( 1.306 -0.061 3.299) 3.549 4.860 ( -1.742 -0.318 -1.758) 2.495 ======================= Grid point 166 (63/108) ======================= q-point: (-0.55 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -6.238 -2.014 4.388) 7.888 0.935 ( -4.369 0.253 0.054) 4.377 0.991 ( -4.366 -1.615 -0.384) 4.671 1.051 ( -7.736 -1.494 -3.604) 8.665 1.162 ( -3.881 -1.485 6.595) 7.795 1.215 ( 0.714 -2.865 -0.572) 3.007 1.283 ( -3.636 0.428 5.829) 6.884 1.401 ( 1.561 1.269 0.008) 2.012 1.417 ( -2.365 0.453 -0.252) 2.421 1.481 ( 2.136 0.901 -0.748) 2.436 1.651 ( -0.001 1.344 0.760) 1.544 1.778 ( -3.441 0.206 -1.780) 3.880 1.811 ( 1.348 -0.200 6.081) 6.232 1.896 ( -12.040 -0.259 0.862) 12.074 1.915 ( -9.031 2.392 0.306) 9.347 2.012 ( -3.898 1.399 -0.552) 4.178 2.039 ( -6.231 -0.175 -0.183) 6.236 2.460 ( 1.081 0.296 -13.118) 13.165 2.634 ( 1.825 -0.079 1.970) 2.687 2.749 ( 0.036 0.039 -0.271) 0.276 2.831 ( 0.775 0.240 -3.360) 3.456 2.909 ( -2.808 0.157 -4.011) 4.899 3.112 ( 0.697 0.097 1.473) 1.633 3.165 ( -2.253 -0.052 -1.556) 2.739 3.342 ( 3.334 0.094 3.154) 4.591 3.446 ( 1.164 -0.042 -0.229) 1.187 3.529 ( -0.826 -0.063 -0.343) 0.897 3.535 ( 0.488 -0.081 -0.267) 0.562 3.640 ( -1.532 0.149 4.462) 4.720 3.677 ( -2.851 -1.147 1.759) 3.542 4.050 ( 1.221 -0.457 4.971) 5.139 4.067 ( -2.152 -0.479 2.807) 3.570 4.291 ( -1.875 -1.180 -0.560) 2.285 4.485 ( 7.120 0.327 -5.836) 9.212 4.775 ( 3.027 0.166 1.560) 3.409 4.830 ( -1.163 -0.902 -0.061) 1.473 ======================= Grid point 167 (64/108) ======================= q-point: (-0.45 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -4.623 2.627 3.550) 6.393 0.819 ( -8.082 2.990 4.545) 9.742 0.844 ( -7.299 -0.963 -3.801) 8.286 0.972 ( -2.350 -0.879 0.385) 2.538 1.084 ( -5.606 -6.493 7.446) 11.359 1.208 ( -2.876 -1.507 4.660) 5.680 1.222 ( -1.924 -2.067 1.829) 3.365 1.367 ( -1.515 2.996 0.782) 3.447 1.454 ( 1.434 1.417 -1.826) 2.720 1.522 ( -2.160 -0.342 -0.508) 2.245 1.553 ( -3.797 0.256 0.621) 3.856 1.606 ( -11.997 -1.132 -1.214) 12.111 1.671 ( -8.671 -0.444 1.438) 8.800 1.743 ( -4.778 1.404 -1.681) 5.257 1.824 ( -2.747 -0.226 2.928) 4.021 1.919 ( -4.363 1.427 1.886) 4.962 1.928 ( -2.784 0.926 1.341) 3.226 2.487 ( 1.927 1.032 -13.225) 13.404 2.642 ( -0.981 0.177 1.864) 2.114 2.730 ( -1.932 0.507 0.354) 2.028 2.809 ( -3.732 1.155 -4.594) 6.031 2.881 ( -1.113 0.334 -5.761) 5.877 3.067 ( -5.919 -0.137 0.864) 5.983 3.104 ( -2.137 -0.413 -0.200) 2.185 3.446 ( 2.325 -0.311 1.960) 3.057 3.464 ( 1.673 -1.367 1.638) 2.711 3.539 ( 2.137 0.411 0.713) 2.290 3.563 ( 2.578 -0.379 0.744) 2.709 3.611 ( -0.298 0.202 3.228) 3.248 3.647 ( 0.154 -1.292 2.270) 2.616 4.004 ( -4.078 -0.688 3.264) 5.268 4.045 ( -3.741 -3.231 3.034) 5.800 4.273 ( 0.083 -0.708 4.588) 4.643 4.603 ( 3.808 0.345 -7.894) 8.771 4.841 ( 3.842 -0.020 2.433) 4.548 4.857 ( 3.769 0.047 0.470) 3.798 ======================= Grid point 168 (65/108) ======================= q-point: (-0.36 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.111 9.063 3.304) 9.647 0.634 ( -6.507 4.586 5.666) 9.771 0.719 ( -5.195 1.857 2.207) 5.942 0.902 ( -8.629 -1.282 8.067) 11.882 0.987 ( -2.410 1.727 0.524) 3.010 1.164 ( -2.538 -1.904 3.387) 4.641 1.214 ( -0.417 -2.118 2.298) 3.153 1.273 ( -4.062 0.464 0.626) 4.136 1.342 ( -6.689 -3.143 0.035) 7.391 1.462 ( -7.018 -3.950 0.046) 8.053 1.499 ( 1.198 -0.378 -0.264) 1.284 1.536 ( -1.569 -0.923 2.353) 2.975 1.599 ( 1.884 -0.728 -3.302) 3.870 1.656 ( -3.265 1.386 -2.102) 4.123 1.753 ( -2.980 -0.444 -0.077) 3.014 1.827 ( -2.549 1.008 -1.846) 3.305 1.936 ( 2.195 1.124 7.301) 7.706 2.524 ( 2.229 1.428 -13.798) 14.050 2.607 ( -1.888 0.280 0.983) 2.147 2.648 ( -6.036 0.385 0.630) 6.081 2.685 ( -5.852 0.696 -4.037) 7.143 2.772 ( -11.437 -0.674 -8.039) 13.996 2.986 ( -1.984 0.144 1.771) 2.663 3.052 ( -1.886 -1.050 -1.668) 2.728 3.459 ( 1.116 -3.873 12.491) 13.125 3.515 ( 1.801 -0.671 3.023) 3.583 3.581 ( 1.587 0.479 1.579) 2.290 3.612 ( 1.850 -0.150 2.620) 3.210 3.633 ( 1.325 0.402 -0.272) 1.411 3.709 ( 4.225 -0.148 -0.197) 4.233 3.897 ( -7.944 -2.210 3.145) 8.825 3.962 ( -4.612 -4.239 2.486) 6.739 4.296 ( 1.525 0.305 6.811) 6.986 4.636 ( 0.247 -0.412 -6.886) 6.903 4.928 ( 3.170 1.297 0.579) 3.473 4.949 ( 5.771 0.675 0.661) 5.848 ======================= Grid point 169 (66/108) ======================= q-point: (-0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 10.261 4.112) 11.054 0.556 ( 0.000 8.479 9.215) 12.522 0.618 ( 0.000 3.278 -2.717) 4.258 0.755 ( 0.000 3.966 19.127) 19.533 0.967 ( 0.000 2.387 -7.748) 8.107 1.135 ( -0.000 -2.717 -0.210) 2.725 1.221 ( -0.000 -1.533 3.455) 3.780 1.224 ( -0.000 -0.903 6.070) 6.137 1.332 ( -0.000 -4.025 -1.639) 4.346 1.396 ( -0.000 -6.869 2.145) 7.196 1.524 ( -0.000 -1.646 1.562) 2.269 1.533 ( -0.000 -0.486 -0.903) 1.025 1.612 ( 0.000 1.074 -1.671) 1.986 1.625 ( -0.000 -0.375 -3.899) 3.917 1.728 ( -0.000 -0.736 -0.806) 1.091 1.809 ( 0.000 0.273 -2.938) 2.951 1.974 ( 0.000 0.896 4.007) 4.106 2.553 ( 0.000 1.036 -16.833) 16.865 2.562 ( 0.000 0.145 0.320) 0.351 2.564 ( 0.000 0.099 0.334) 0.348 2.583 ( 0.000 0.230 0.526) 0.574 2.621 ( 0.000 0.167 -0.816) 0.832 2.968 ( 0.000 0.398 1.980) 2.020 3.042 ( -0.000 -0.512 -2.022) 2.085 3.498 ( -0.000 -1.924 7.739) 7.974 3.564 ( -0.000 -4.663 9.831) 10.881 3.596 ( 0.000 0.308 1.768) 1.795 3.637 ( 0.000 0.194 0.582) 0.614 3.660 ( -0.000 -2.834 7.719) 8.222 3.750 ( 0.000 0.135 0.375) 0.399 3.771 ( 0.000 0.164 -0.405) 0.437 3.937 ( -0.000 -3.673 1.344) 3.911 4.312 ( 0.000 0.443 6.972) 6.986 4.639 ( -0.000 -0.693 -6.400) 6.438 4.953 ( 0.000 1.806 0.831) 1.988 5.013 ( 0.000 0.811 -1.279) 1.515 ======================= Grid point 176 (67/108) ======================= q-point: (-0.64 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -5.332 0.000 4.320) 6.862 0.937 ( -5.150 0.000 -0.938) 5.234 0.981 ( -2.031 0.000 2.062) 2.894 1.042 ( -8.864 0.000 -4.770) 10.066 1.157 ( -5.165 0.000 7.507) 9.112 1.198 ( 1.073 -0.000 -1.641) 1.960 1.286 ( -3.634 0.000 5.956) 6.977 1.409 ( 2.211 -0.000 0.806) 2.353 1.418 ( -2.574 0.000 -1.344) 2.904 1.486 ( 1.683 -0.000 -0.826) 1.875 1.659 ( -0.141 0.000 0.610) 0.626 1.779 ( -3.493 0.000 -1.875) 3.965 1.810 ( 1.688 -0.000 6.034) 6.265 1.894 ( -12.516 0.000 1.246) 12.578 1.929 ( -9.239 0.000 0.144) 9.240 2.019 ( -3.472 0.000 -1.209) 3.676 2.039 ( -6.470 0.000 0.401) 6.482 2.462 ( 1.234 -0.000 -13.114) 13.172 2.634 ( 1.881 -0.000 1.945) 2.706 2.749 ( 0.182 -0.000 -0.309) 0.358 2.832 ( 0.913 -0.000 -3.323) 3.446 2.910 ( -2.763 0.000 -3.980) 4.845 3.113 ( 0.668 -0.000 1.466) 1.611 3.165 ( -2.256 0.000 -1.564) 2.745 3.342 ( 3.298 -0.000 3.143) 4.555 3.446 ( 1.101 -0.000 -0.240) 1.127 3.529 ( -0.785 0.000 -0.375) 0.870 3.534 ( 0.542 -0.000 -0.278) 0.609 3.641 ( -1.323 0.000 4.432) 4.626 3.670 ( -3.308 0.000 1.995) 3.863 4.047 ( 1.100 -0.000 4.945) 5.066 4.064 ( -2.362 0.000 2.639) 3.542 4.285 ( -1.876 0.000 -0.148) 1.882 4.487 ( 7.181 -0.000 -5.817) 9.242 4.776 ( 3.201 -0.000 1.270) 3.443 4.824 ( -1.256 0.000 0.025) 1.256 ======================= Grid point 178 (68/108) ======================= q-point: (-0.55 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -1.672 1.675 1.814) 2.982 0.834 ( -5.303 -0.428 0.081) 5.320 0.847 ( -9.190 1.558 0.630) 9.342 0.961 ( -0.545 -0.948 1.385) 1.765 1.031 ( -7.093 -2.714 8.956) 11.743 1.185 ( -2.403 -1.382 -1.438) 3.123 1.217 ( -2.378 0.060 7.787) 8.142 1.390 ( -0.287 1.038 -0.395) 1.147 1.467 ( 2.225 0.796 -1.176) 2.640 1.521 ( -1.624 0.144 -1.607) 2.289 1.552 ( -9.046 -0.314 0.805) 9.088 1.596 ( -11.073 -0.520 -0.947) 11.125 1.669 ( -9.201 -0.054 1.985) 9.413 1.754 ( -4.927 0.509 -1.938) 5.319 1.822 ( -2.621 -0.105 3.150) 4.100 1.931 ( -4.538 0.637 0.317) 4.594 1.934 ( -2.843 0.152 2.923) 4.080 2.495 ( 2.093 0.379 -13.129) 13.301 2.644 ( -0.909 0.060 1.901) 2.108 2.734 ( -1.848 0.200 0.464) 1.916 2.819 ( -3.573 0.530 -4.764) 5.978 2.883 ( -1.155 0.055 -5.434) 5.555 3.066 ( -5.899 -0.041 0.785) 5.951 3.101 ( -2.596 -0.175 -0.234) 2.613 3.442 ( -1.805 -0.347 3.237) 3.723 3.454 ( 4.556 -0.404 1.397) 4.783 3.544 ( 2.562 0.421 0.527) 2.649 3.558 ( 2.130 -0.416 1.489) 2.632 3.616 ( -0.121 0.607 2.010) 2.103 3.634 ( 0.829 -0.976 3.312) 3.551 4.000 ( -4.024 -0.092 3.115) 5.090 4.019 ( -4.765 -1.325 2.944) 5.756 4.268 ( 0.696 -0.186 5.210) 5.259 4.606 ( 3.517 0.106 -7.844) 8.597 4.840 ( 3.811 -0.004 2.476) 4.545 4.857 ( 4.498 0.034 0.204) 4.503 ======================= Grid point 179 (69/108) ======================= q-point: (-0.45 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 2.275 7.590 -0.042) 7.923 0.672 ( -5.974 2.253 1.761) 6.623 0.741 ( -3.785 1.885 8.034) 9.079 0.876 ( -7.921 -3.070 10.142) 13.230 0.993 ( 1.006 -0.298 0.439) 1.138 1.142 ( -2.582 -1.847 -0.459) 3.208 1.197 ( -0.111 -0.762 4.538) 4.603 1.290 ( -7.617 1.012 2.136) 7.975 1.320 ( -6.849 0.254 -0.279) 6.859 1.417 ( -6.987 -4.182 0.366) 8.151 1.502 ( 0.065 0.816 0.290) 0.868 1.526 ( -1.682 -0.975 1.971) 2.769 1.592 ( 1.860 -0.543 -3.400) 3.914 1.668 ( -3.552 0.738 -2.290) 4.290 1.749 ( -3.054 -0.382 -0.156) 3.082 1.835 ( -3.383 0.569 -1.895) 3.919 1.944 ( 2.201 0.373 7.992) 8.298 2.537 ( 2.148 0.876 -13.491) 13.689 2.609 ( -1.918 0.156 1.015) 2.176 2.652 ( -6.210 0.240 0.604) 6.244 2.693 ( -6.318 0.696 -3.844) 7.429 2.763 ( -12.284 -0.858 -6.692) 14.015 2.988 ( -1.788 0.113 1.715) 2.480 3.043 ( -1.347 -0.520 -1.458) 2.053 3.422 ( 0.585 -2.523 15.663) 15.875 3.511 ( 1.583 -0.131 2.100) 2.634 3.587 ( 1.441 0.557 2.664) 3.080 3.609 ( 2.115 -0.284 1.755) 2.763 3.638 ( 1.421 0.326 -0.359) 1.502 3.706 ( 4.423 -0.232 -0.078) 4.430 3.879 ( -7.964 -1.090 2.346) 8.373 3.929 ( -3.724 -1.930 2.746) 5.013 4.299 ( 1.674 0.177 7.007) 7.206 4.632 ( 0.036 -0.264 -6.412) 6.417 4.940 ( 3.431 0.743 0.360) 3.529 4.955 ( 5.979 0.392 0.652) 6.027 ======================= Grid point 180 (70/108) ======================= q-point: (-0.36 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.000 6.598 4.469) 7.969 0.640 ( 0.000 6.486 7.683) 10.055 0.656 ( 0.000 4.217 -0.713) 4.277 0.786 ( 0.000 1.097 16.010) 16.048 0.992 ( 0.000 2.141 -6.396) 6.745 1.113 ( -0.000 -1.256 0.234) 1.278 1.204 ( -0.000 -1.455 2.190) 2.630 1.217 ( -0.000 -0.223 7.247) 7.250 1.290 ( -0.000 -3.454 -1.507) 3.768 1.329 ( -0.000 -5.480 3.219) 6.355 1.508 ( -0.000 -1.266 2.209) 2.546 1.530 ( -0.000 -0.012 -0.641) 0.641 1.617 ( -0.000 -1.007 -4.235) 4.353 1.621 ( 0.000 0.673 -2.033) 2.141 1.723 ( -0.000 -0.312 -1.684) 1.713 1.807 ( -0.000 -0.471 -2.609) 2.651 1.980 ( 0.000 0.314 6.111) 6.119 2.563 ( 0.000 0.765 -15.736) 15.755 2.563 ( 0.000 0.123 0.286) 0.312 2.565 ( 0.000 0.063 0.305) 0.311 2.586 ( 0.000 0.176 0.491) 0.521 2.623 ( 0.000 0.127 -0.834) 0.844 2.972 ( 0.000 0.357 2.019) 2.050 3.039 ( -0.000 -0.150 -1.861) 1.867 3.461 ( -0.000 -3.932 18.474) 18.887 3.533 ( -0.000 -1.088 3.956) 4.103 3.600 ( 0.000 0.399 3.060) 3.086 3.636 ( -0.000 -0.169 1.567) 1.576 3.654 ( 0.000 0.326 1.322) 1.362 3.752 ( 0.000 0.103 0.381) 0.395 3.773 ( 0.000 0.124 -0.410) 0.428 3.902 ( -0.000 -2.651 1.350) 2.974 4.316 ( 0.000 0.326 7.149) 7.156 4.633 ( -0.000 -0.517 -5.727) 5.750 4.971 ( 0.000 1.310 0.634) 1.455 5.021 ( 0.000 0.595 -0.925) 1.100 ======================= Grid point 189 (71/108) ======================= q-point: (-0.55 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 3.750 -0.000 -3.108) 4.871 0.684 ( -5.828 0.000 0.234) 5.832 0.752 ( -3.252 0.000 10.105) 10.616 0.853 ( -8.742 0.000 13.343) 15.952 0.990 ( 2.773 -0.000 0.382) 2.799 1.131 ( -2.448 0.000 -2.270) 3.339 1.194 ( -0.209 0.000 5.986) 5.989 1.289 ( -9.204 0.000 1.053) 9.264 1.338 ( -7.563 0.000 0.495) 7.579 1.384 ( -6.037 0.000 0.665) 6.073 1.513 ( 1.477 -0.000 -0.619) 1.602 1.515 ( -3.527 0.000 2.622) 4.395 1.589 ( 1.617 -0.000 -3.134) 3.526 1.672 ( -3.666 0.000 -2.323) 4.340 1.746 ( -3.055 0.000 -0.204) 3.062 1.839 ( -3.721 0.000 -1.948) 4.200 1.946 ( 2.225 -0.000 8.312) 8.605 2.542 ( 2.139 -0.000 -13.391) 13.561 2.610 ( -1.928 0.000 1.031) 2.186 2.653 ( -6.290 0.000 0.571) 6.316 2.697 ( -6.433 0.000 -3.834) 7.489 2.758 ( -12.663 0.000 -6.073) 14.045 2.989 ( -1.714 0.000 1.698) 2.413 3.041 ( -1.102 0.000 -1.392) 1.775 3.408 ( 0.444 -0.000 16.392) 16.398 3.511 ( 1.558 -0.000 1.977) 2.517 3.591 ( 1.243 -0.000 3.618) 3.826 3.607 ( 2.371 -0.000 0.863) 2.523 3.640 ( 1.415 -0.000 -0.327) 1.452 3.705 ( 4.529 -0.000 -0.019) 4.529 3.873 ( -7.765 0.000 2.028) 8.026 3.918 ( -3.598 0.000 2.849) 4.590 4.300 ( 1.719 -0.000 7.072) 7.278 4.630 ( -0.031 0.000 -6.246) 6.246 4.944 ( 3.521 -0.000 0.297) 3.534 4.957 ( 6.052 -0.000 0.673) 6.089 ======================= Grid point 191 (72/108) ======================= q-point: (-0.45 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 1.380 1.997) 2.427 0.690 ( 0.000 2.499 6.966) 7.401 0.716 ( 0.000 5.945 3.422) 6.860 0.772 ( -0.000 -3.377 13.873) 14.278 1.010 ( 0.000 0.918 -5.420) 5.497 1.106 ( -0.000 -0.140 0.423) 0.446 1.192 ( -0.000 -0.640 1.203) 1.363 1.223 ( 0.000 1.097 7.743) 7.820 1.262 ( -0.000 -1.449 -1.437) 2.040 1.280 ( -0.000 -3.077 4.095) 5.122 1.498 ( -0.000 -0.473 2.620) 2.662 1.532 ( 0.000 0.146 -0.570) 0.588 1.607 ( -0.000 -0.632 -4.263) 4.310 1.626 ( 0.000 0.226 -2.226) 2.238 1.721 ( -0.000 -0.119 -2.085) 2.088 1.802 ( -0.000 -0.226 -2.156) 2.167 1.982 ( 0.000 0.043 7.378) 7.378 2.564 ( 0.000 0.060 0.265) 0.272 2.565 ( 0.000 0.010 0.288) 0.288 2.568 ( 0.000 0.281 -15.127) 15.129 2.587 ( 0.000 0.066 0.470) 0.474 2.624 ( 0.000 0.047 -0.844) 0.846 2.975 ( 0.000 0.147 2.036) 2.041 3.038 ( -0.000 -0.003 -1.763) 1.763 3.430 ( -0.000 -1.484 20.447) 20.500 3.528 ( -0.000 -0.169 2.302) 2.308 3.604 ( 0.000 0.212 4.212) 4.218 3.635 ( -0.000 -0.066 0.695) 0.698 3.657 ( 0.000 0.184 0.662) 0.687 3.752 ( 0.000 0.038 0.385) 0.387 3.774 ( 0.000 0.046 -0.412) 0.415 3.882 ( -0.000 -0.988 1.427) 1.736 4.319 ( 0.000 0.118 7.243) 7.244 4.629 ( -0.000 -0.187 -5.371) 5.374 4.981 ( 0.000 0.478 0.572) 0.746 5.026 ( 0.000 0.220 -0.693) 0.727 ======================= Grid point 254 (73/108) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 0.000 0.000 -9.555) 9.555 0.385 ( 0.000 0.000 9.555) 9.555 0.668 ( 0.000 0.000 -13.452) 13.452 0.668 ( 0.000 0.000 13.452) 13.452 1.036 ( 0.000 0.000 -12.383) 12.383 1.036 ( 0.000 0.000 12.383) 12.383 1.350 ( 0.000 0.000 -4.063) 4.063 1.350 ( 0.000 0.000 4.063) 4.063 1.426 ( 0.000 0.000 -10.359) 10.359 1.426 ( 0.000 0.000 10.359) 10.359 1.569 ( 0.000 0.000 -0.502) 0.502 1.569 ( 0.000 0.000 0.502) 0.502 1.615 ( 0.000 0.000 -0.075) 0.075 1.615 ( 0.000 0.000 0.075) 0.075 1.726 ( 0.000 0.000 -2.515) 2.515 1.726 ( 0.000 0.000 2.515) 2.515 2.119 ( 0.000 0.000 -15.242) 15.242 2.119 ( 0.000 0.000 15.242) 15.242 2.566 ( 0.000 0.000 -0.102) 0.102 2.566 ( 0.000 0.000 0.102) 0.102 2.597 ( 0.000 0.000 -1.057) 1.057 2.597 ( 0.000 0.000 1.057) 1.057 3.005 ( 0.000 0.000 -2.465) 2.465 3.005 ( 0.000 0.000 2.465) 2.465 3.555 ( 0.000 0.000 -2.273) 2.273 3.555 ( 0.000 0.000 2.273) 2.273 3.626 ( 0.000 0.000 -0.137) 0.137 3.626 ( 0.000 0.000 0.137) 0.137 3.757 ( 0.000 0.000 -0.536) 0.536 3.757 ( 0.000 0.000 0.536) 0.536 4.021 ( 0.000 0.000 -4.888) 4.888 4.021 ( 0.000 0.000 4.888) 4.888 4.467 ( 0.000 0.000 -8.619) 8.619 4.467 ( 0.000 0.000 8.619) 8.619 4.957 ( 0.000 0.000 -1.948) 1.948 4.957 ( 0.000 0.000 1.948) 1.948 ======================= Grid point 256 (74/108) ======================= q-point: ( 0.09 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 10.839 -0.717 -6.877) 12.857 0.516 ( 10.839 -0.717 6.877) 12.857 0.709 ( 3.933 -1.496 -10.924) 11.707 0.709 ( 3.933 -1.496 10.924) 11.707 1.154 ( 9.903 -0.293 -9.396) 13.655 1.154 ( 9.903 -0.293 9.396) 13.655 1.368 ( 1.312 1.412 -3.265) 3.791 1.368 ( 1.312 1.412 3.265) 3.791 1.424 ( 0.028 -0.214 -8.921) 8.923 1.424 ( 0.028 -0.214 8.921) 8.923 1.580 ( 0.682 0.306 -0.421) 0.858 1.580 ( 0.682 0.306 0.421) 0.858 1.624 ( 2.033 1.498 -1.551) 2.964 1.624 ( 2.033 1.498 1.551) 2.964 1.742 ( 2.093 -1.153 -1.557) 2.852 1.742 ( 2.093 -1.153 1.557) 2.852 2.100 ( -1.457 -0.918 -15.708) 15.802 2.100 ( -1.457 -0.918 15.708) 15.802 2.623 ( 2.638 -0.129 -1.405) 2.991 2.623 ( 2.638 -0.129 1.405) 2.991 2.656 ( 6.275 -0.247 -2.017) 6.596 2.656 ( 6.275 -0.247 2.017) 6.596 3.032 ( 2.685 0.206 -2.482) 3.662 3.032 ( 2.685 0.206 2.482) 3.662 3.545 ( -1.201 -0.038 -2.079) 2.402 3.545 ( -1.201 -0.038 2.079) 2.402 3.606 ( -2.319 -0.172 -0.630) 2.409 3.606 ( -2.319 -0.172 0.630) 2.409 3.692 ( -3.784 0.041 -0.581) 3.829 3.692 ( -3.784 0.041 0.581) 3.829 4.080 ( 4.308 1.341 -6.183) 7.654 4.080 ( 4.308 1.341 6.183) 7.654 4.453 ( -1.430 -0.211 -8.813) 8.931 4.453 ( -1.430 -0.211 8.813) 8.931 4.929 ( -2.490 -0.116 -1.217) 2.774 4.929 ( -2.490 -0.116 1.217) 2.774 ======================= Grid point 258 (75/108) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 12.551 1.947 -5.424) 13.811 0.759 ( 12.551 1.947 5.424) 13.811 0.836 ( 7.070 -2.297 -5.721) 9.380 0.836 ( 7.070 -2.297 5.721) 9.380 1.293 ( 1.091 -1.128 -1.285) 2.029 1.293 ( 1.091 -1.128 1.285) 2.029 1.392 ( 1.202 2.705 -3.112) 4.295 1.392 ( 1.202 2.705 3.112) 4.295 1.481 ( 5.732 3.173 -6.621) 9.315 1.481 ( 5.732 3.173 6.621) 9.315 1.589 ( 3.492 -1.608 -0.395) 3.864 1.589 ( 3.492 -1.608 0.395) 3.864 1.667 ( 1.669 -1.256 -4.347) 4.823 1.667 ( 1.669 -1.256 4.347) 4.823 1.851 ( 7.323 -0.543 -1.893) 7.583 1.851 ( 7.323 -0.543 1.893) 7.583 2.087 ( -0.323 -1.223 -15.966) 16.016 2.087 ( -0.323 -1.223 15.966) 16.016 2.679 ( 2.332 -0.302 -2.415) 3.370 2.679 ( 2.332 -0.302 2.415) 3.370 2.759 ( 3.338 -0.710 -2.443) 4.197 2.759 ( 3.338 -0.710 2.443) 4.197 3.099 ( 3.470 0.222 -1.152) 3.663 3.099 ( 3.470 0.222 1.152) 3.663 3.484 ( -4.996 0.085 -0.976) 5.091 3.484 ( -4.996 0.085 0.976) 5.091 3.549 ( -1.669 0.035 -0.524) 1.750 3.549 ( -1.669 0.035 0.524) 1.750 3.675 ( 1.375 0.092 -1.038) 1.726 3.675 ( 1.375 0.092 1.038) 1.726 4.140 ( 2.259 1.439 -4.892) 5.577 4.140 ( 2.259 1.439 4.892) 5.577 4.408 ( -3.250 -0.341 -7.803) 8.460 4.408 ( -3.250 -0.341 7.803) 8.460 4.877 ( -2.144 0.369 -0.341) 2.203 4.877 ( -2.144 0.369 0.341) 2.203 ======================= Grid point 260 (76/108) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 6.840 1.522 -3.513) 7.839 0.964 ( 6.840 1.522 3.513) 7.839 0.995 ( 9.339 2.139 -2.583) 9.923 0.995 ( 9.339 2.139 2.583) 9.923 1.307 ( -0.199 -2.663 -1.103) 2.889 1.307 ( -0.199 -2.663 1.103) 2.889 1.377 ( -0.177 3.219 -1.124) 3.414 1.377 ( -0.177 3.219 1.124) 3.414 1.460 ( -1.861 3.019 -1.052) 3.700 1.460 ( -1.861 3.019 1.052) 3.700 1.680 ( -0.851 -2.045 -4.797) 5.284 1.680 ( -0.851 -2.045 4.797) 5.284 1.814 ( 10.684 -3.281 -3.199) 11.625 1.814 ( 10.684 -3.281 3.199) 11.625 1.985 ( 5.459 -0.015 -0.968) 5.545 1.985 ( 5.459 -0.015 0.968) 5.545 2.103 ( 1.291 -0.561 -14.958) 15.024 2.103 ( 1.291 -0.561 14.958) 15.024 2.697 ( -1.062 0.045 -3.227) 3.397 2.697 ( -1.062 0.045 3.227) 3.397 2.824 ( 3.791 -0.390 -2.617) 4.623 2.824 ( 3.791 -0.390 2.617) 4.623 3.137 ( -0.025 -0.015 -1.387) 1.387 3.137 ( -0.025 -0.015 1.387) 1.387 3.410 ( -1.290 -0.005 -3.046) 3.308 3.410 ( -1.290 -0.005 3.046) 3.308 3.536 ( 0.314 0.277 -0.182) 0.456 3.536 ( 0.314 0.277 0.182) 0.456 3.708 ( 1.450 0.314 -1.443) 2.070 3.708 ( 1.450 0.314 1.443) 2.070 4.159 ( 0.448 1.041 -1.542) 1.914 4.159 ( 0.448 1.041 1.542) 1.914 4.330 ( -4.466 -0.326 -4.515) 6.359 4.330 ( -4.466 -0.326 4.515) 6.359 4.846 ( -0.690 0.967 -2.162) 2.467 4.846 ( -0.690 0.967 2.162) 2.467 ======================= Grid point 262 (77/108) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.592 1.807 -0.299) 1.925 1.019 ( 0.592 1.807 0.299) 1.925 1.153 ( 5.289 2.649 -2.328) 6.357 1.153 ( 5.289 2.649 2.328) 6.357 1.254 ( -1.873 2.882 -0.791) 3.527 1.254 ( -1.873 2.882 0.791) 3.527 1.399 ( -0.643 -1.055 -2.421) 2.718 1.399 ( -0.643 -1.055 2.421) 2.718 1.455 ( 4.013 0.538 -1.240) 4.235 1.455 ( 4.013 0.538 1.240) 4.235 1.652 ( -2.671 -2.651 -3.390) 5.065 1.652 ( -2.671 -2.651 3.390) 5.065 1.947 ( 1.649 -2.085 -6.995) 7.483 1.947 ( 1.649 -2.085 6.995) 7.483 2.093 ( 2.086 0.331 -4.363) 4.848 2.093 ( 2.086 0.331 4.363) 4.848 2.136 ( 3.915 -0.646 -9.346) 10.153 2.136 ( 3.915 -0.646 9.346) 10.153 2.645 ( -3.058 0.401 -2.955) 4.271 2.645 ( -3.058 0.401 2.955) 4.271 2.934 ( 6.707 0.240 -3.228) 7.447 2.934 ( 6.707 0.240 3.228) 7.447 3.124 ( -0.583 0.023 -1.678) 1.776 3.124 ( -0.583 0.023 1.678) 1.776 3.413 ( 0.524 -0.053 -2.874) 2.922 3.413 ( 0.524 -0.053 2.874) 2.922 3.557 ( 1.783 0.304 -0.431) 1.859 3.557 ( 1.783 0.304 0.431) 1.859 3.719 ( -0.264 0.195 -1.100) 1.148 3.719 ( -0.264 0.195 1.100) 1.148 4.151 ( -0.839 0.603 -3.437) 3.589 4.151 ( -0.839 0.603 3.437) 3.589 4.247 ( -3.463 -0.132 -1.391) 3.734 4.247 ( -3.463 -0.132 1.391) 3.734 4.833 ( -0.174 0.988 -3.570) 3.708 4.833 ( -0.174 0.988 3.570) 3.708 ======================= Grid point 264 (78/108) ======================= q-point: ( 0.45 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -1.876 -0.311 -1.597) 2.483 0.993 ( -1.876 -0.311 1.597) 2.483 1.133 ( -0.840 2.968 -2.653) 4.069 1.133 ( -0.840 2.968 2.653) 4.069 1.305 ( 3.292 1.005 -1.640) 3.813 1.305 ( 3.292 1.005 1.640) 3.813 1.376 ( -1.007 -0.438 -3.526) 3.692 1.376 ( -1.007 -0.438 3.526) 3.692 1.518 ( 0.799 -0.304 -1.242) 1.508 1.518 ( 0.799 -0.304 1.242) 1.508 1.634 ( 0.205 -1.244 -1.183) 1.729 1.634 ( 0.205 -1.244 1.183) 1.729 1.970 ( 0.390 -0.898 -9.932) 9.980 1.970 ( 0.390 -0.898 9.932) 9.980 2.071 ( -1.602 0.305 -8.191) 8.351 2.071 ( -1.602 0.305 8.191) 8.351 2.216 ( 1.966 -0.147 -3.488) 4.007 2.216 ( 1.966 -0.147 3.488) 4.007 2.601 ( -0.989 0.099 -2.785) 2.957 2.601 ( -0.989 0.099 2.785) 2.957 3.046 ( 3.204 0.262 -3.033) 4.419 3.046 ( 3.204 0.262 3.033) 4.419 3.125 ( 0.747 0.092 -1.226) 1.438 3.125 ( 0.747 0.092 1.226) 1.438 3.414 ( -0.297 -0.092 -2.211) 2.233 3.414 ( -0.297 -0.092 2.211) 2.233 3.591 ( 1.216 0.118 -1.097) 1.642 3.591 ( 1.216 0.118 1.097) 1.642 3.706 ( -0.530 0.037 -1.175) 1.289 3.706 ( -0.530 0.037 1.175) 1.289 4.126 ( -0.960 0.177 -7.777) 7.838 4.126 ( -0.960 0.177 7.777) 7.838 4.202 ( -1.050 0.021 -5.453) 5.554 4.202 ( -1.050 0.021 5.453) 5.554 4.826 ( -0.080 0.408 -4.240) 4.261 4.826 ( -0.080 0.408 4.240) 4.261 ======================= Grid point 278 (79/108) ======================= q-point: ( 0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 13.487 -0.000 -4.443) 14.200 0.773 ( 13.487 -0.000 4.443) 14.200 0.821 ( 7.155 -0.000 -6.262) 9.509 0.821 ( 7.155 -0.000 6.262) 9.509 1.285 ( 0.976 -0.000 -0.877) 1.312 1.285 ( 0.976 -0.000 0.877) 1.312 1.406 ( 0.347 -0.000 -3.655) 3.672 1.406 ( 0.347 -0.000 3.655) 3.672 1.509 ( 10.768 -0.000 -6.485) 12.570 1.509 ( 10.768 -0.000 6.485) 12.570 1.572 ( -0.859 0.000 -0.790) 1.167 1.572 ( -0.859 0.000 0.790) 1.167 1.660 ( 0.869 -0.000 -4.789) 4.867 1.660 ( 0.869 -0.000 4.789) 4.867 1.848 ( 7.706 -0.000 -1.924) 7.943 1.848 ( 7.706 -0.000 1.924) 7.943 2.080 ( -0.096 0.000 -15.987) 15.988 2.080 ( -0.096 0.000 15.987) 15.988 2.677 ( 2.374 -0.000 -2.393) 3.370 2.677 ( 2.374 -0.000 2.393) 3.370 2.755 ( 3.404 -0.000 -2.440) 4.189 2.755 ( 3.404 -0.000 2.440) 4.189 3.101 ( 3.354 -0.000 -1.148) 3.545 3.101 ( 3.354 -0.000 1.148) 3.545 3.484 ( -5.013 0.000 -0.912) 5.095 3.484 ( -5.013 0.000 0.912) 5.095 3.549 ( -1.589 0.000 -0.341) 1.625 3.549 ( -1.589 0.000 0.341) 1.625 3.676 ( 1.438 -0.000 -1.034) 1.772 3.676 ( 1.438 -0.000 1.034) 1.772 4.148 ( 2.000 -0.000 -5.257) 5.625 4.148 ( 2.000 -0.000 5.257) 5.625 4.406 ( -3.230 0.000 -7.649) 8.303 4.406 ( -3.230 0.000 7.649) 8.303 4.879 ( -1.991 0.000 -0.289) 2.012 4.879 ( -1.991 0.000 0.289) 2.012 ======================= Grid point 280 (80/108) ======================= q-point: ( 0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 6.657 -0.056 -2.687) 7.179 0.968 ( 6.657 -0.056 2.687) 7.179 1.022 ( 10.963 1.794 -3.562) 11.666 1.022 ( 10.963 1.794 3.562) 11.666 1.281 ( -0.611 -1.594 -1.290) 2.140 1.281 ( -0.611 -1.594 1.290) 2.140 1.398 ( -0.789 0.745 -0.551) 1.217 1.398 ( -0.789 0.745 0.551) 1.217 1.500 ( -2.382 3.077 -0.198) 3.896 1.500 ( -2.382 3.077 0.198) 3.896 1.654 ( -1.528 -2.070 -4.886) 5.522 1.654 ( -1.528 -2.070 4.886) 5.522 1.789 ( 11.348 -1.190 -3.945) 12.073 1.789 ( 11.348 -1.190 3.945) 12.073 1.985 ( 5.450 -0.037 -0.374) 5.463 1.985 ( 5.450 -0.037 0.374) 5.463 2.099 ( 1.686 -0.172 -15.144) 15.238 2.099 ( 1.686 -0.172 15.144) 15.238 2.697 ( -0.851 0.011 -3.196) 3.307 2.697 ( -0.851 0.011 3.196) 3.307 2.821 ( 4.063 -0.149 -2.638) 4.846 2.821 ( 4.063 -0.149 2.638) 4.846 3.137 ( -0.042 -0.005 -1.454) 1.454 3.137 ( -0.042 -0.005 1.454) 1.454 3.410 ( -1.336 -0.003 -3.069) 3.347 3.410 ( -1.336 -0.003 3.069) 3.347 3.539 ( 0.354 0.108 -0.179) 0.411 3.539 ( 0.354 0.108 0.179) 0.411 3.711 ( 1.439 0.114 -1.535) 2.107 3.711 ( 1.439 0.114 1.535) 2.107 4.167 ( 0.176 0.382 -1.483) 1.541 4.167 ( 0.176 0.382 1.483) 1.541 4.327 ( -4.389 -0.124 -3.959) 5.912 4.327 ( -4.389 -0.124 3.959) 5.912 4.853 ( -0.641 0.370 -2.193) 2.314 4.853 ( -0.641 0.370 2.193) 2.314 ======================= Grid point 282 (81/108) ======================= q-point: ( 0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -0.159 1.343 -0.597) 1.478 1.037 ( -0.159 1.343 0.597) 1.478 1.178 ( 5.306 1.798 -2.686) 6.213 1.178 ( 5.306 1.798 2.686) 6.213 1.272 ( -0.933 0.462 -0.580) 1.192 1.272 ( -0.933 0.462 0.580) 1.192 1.388 ( -0.343 -0.637 -2.881) 2.970 1.388 ( -0.343 -0.637 2.881) 2.970 1.475 ( 2.512 2.603 -0.592) 3.665 1.475 ( 2.512 2.603 0.592) 3.665 1.620 ( -2.610 -3.028 -2.143) 4.536 1.620 ( -2.610 -3.028 2.143) 4.536 1.928 ( 2.298 -1.308 -6.586) 7.097 1.928 ( 2.298 -1.308 6.586) 7.097 2.096 ( 2.468 0.200 -2.005) 3.186 2.096 ( 2.468 0.200 2.005) 3.186 2.130 ( 3.664 -0.382 -12.146) 12.693 2.130 ( 3.664 -0.382 12.146) 12.693 2.649 ( -3.101 0.234 -2.889) 4.245 2.649 ( -3.101 0.234 2.889) 4.245 2.936 ( 6.908 0.149 -3.214) 7.620 2.936 ( 6.908 0.149 3.214) 7.620 3.124 ( -0.550 0.009 -1.748) 1.833 3.124 ( -0.550 0.009 1.748) 1.833 3.412 ( 0.511 -0.034 -2.919) 2.963 3.412 ( 0.511 -0.034 2.919) 2.963 3.560 ( 1.711 0.181 -0.366) 1.759 3.560 ( 1.711 0.181 0.366) 1.759 3.720 ( -0.362 0.121 -1.132) 1.195 3.720 ( -0.362 0.121 1.132) 1.195 4.156 ( -1.084 0.337 -3.843) 4.007 4.156 ( -1.084 0.337 3.843) 4.007 4.246 ( -3.338 -0.068 -1.755) 3.772 4.246 ( -3.338 -0.068 1.755) 3.772 4.842 ( -0.374 0.593 -3.619) 3.686 4.842 ( -0.374 0.593 3.619) 3.686 ======================= Grid point 284 (82/108) ======================= q-point: ( 0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -2.503 -0.415 -1.005) 2.728 0.988 ( -2.503 -0.415 1.005) 2.728 1.176 ( -1.796 4.563 -2.737) 5.616 1.176 ( -1.796 4.563 2.737) 5.616 1.303 ( 1.578 -1.463 -1.482) 2.613 1.303 ( 1.578 -1.463 1.482) 2.613 1.371 ( -0.836 -0.436 -4.542) 4.638 1.371 ( -0.836 -0.436 4.542) 4.638 1.515 ( 0.495 -0.326 -0.779) 0.979 1.515 ( 0.495 -0.326 0.779) 0.979 1.625 ( 2.115 -0.458 -1.138) 2.445 1.625 ( 2.115 -0.458 1.138) 2.445 1.960 ( 1.047 -0.847 -9.271) 9.368 1.960 ( 1.047 -0.847 9.271) 9.368 2.073 ( -1.788 0.171 -10.084) 10.242 2.073 ( -1.788 0.171 10.084) 10.242 2.216 ( 2.241 -0.022 -2.810) 3.594 2.216 ( 2.241 -0.022 2.810) 3.594 2.602 ( -1.139 0.074 -2.714) 2.945 2.602 ( -1.139 0.074 2.714) 2.945 3.049 ( 2.964 0.194 -2.970) 4.201 3.049 ( 2.964 0.194 2.970) 4.201 3.125 ( 0.735 0.072 -1.209) 1.417 3.125 ( 0.735 0.072 1.209) 1.417 3.413 ( -0.258 -0.077 -2.220) 2.237 3.413 ( -0.258 -0.077 2.220) 2.237 3.592 ( 1.110 0.095 -1.047) 1.529 3.592 ( 1.110 0.095 1.047) 1.529 3.707 ( -0.581 0.030 -1.164) 1.302 3.707 ( -0.581 0.030 1.164) 1.302 4.128 ( -1.151 0.107 -7.990) 8.073 4.128 ( -1.151 0.107 7.990) 8.073 4.202 ( -1.039 0.042 -5.781) 5.874 4.202 ( -1.039 0.042 5.781) 5.874 4.831 ( -0.468 0.314 -4.266) 4.303 4.831 ( -0.468 0.314 4.266) 4.303 ======================= Grid point 286 (83/108) ======================= q-point: (-0.55 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 2.115 -0.663 -2.472) 3.320 0.991 ( 2.115 -0.663 2.472) 3.320 1.118 ( -1.615 0.311 -2.783) 3.232 1.118 ( -1.615 0.311 2.783) 3.232 1.282 ( -4.607 -3.019 -2.415) 6.014 1.282 ( -4.607 -3.019 2.415) 6.014 1.379 ( 1.296 -0.003 -3.281) 3.527 1.379 ( 1.296 -0.003 3.281) 3.527 1.524 ( -0.126 0.669 -1.742) 1.870 1.524 ( -0.126 0.669 1.742) 1.870 1.650 ( 0.686 1.409 -1.721) 2.328 1.650 ( 0.686 1.409 1.721) 2.328 1.978 ( 0.388 0.626 -10.712) 10.737 1.978 ( 0.388 0.626 10.712) 10.737 2.067 ( 1.364 -0.408 -7.608) 7.740 2.067 ( 1.364 -0.408 7.608) 7.740 2.219 ( -1.712 0.292 -3.218) 3.657 2.219 ( -1.712 0.292 3.218) 3.657 2.600 ( 0.847 -0.095 -2.885) 3.008 2.600 ( 0.847 -0.095 2.885) 3.008 3.043 ( -3.453 -0.250 -3.093) 4.642 3.043 ( -3.453 -0.250 3.093) 4.642 3.124 ( -0.767 -0.083 -1.236) 1.457 3.124 ( -0.767 -0.083 1.236) 1.457 3.415 ( 0.339 0.077 -2.208) 2.235 3.415 ( 0.339 0.077 2.208) 2.235 3.590 ( -1.344 -0.102 -1.149) 1.771 3.590 ( -1.344 -0.102 1.149) 1.771 3.706 ( 0.485 -0.030 -1.185) 1.281 3.706 ( 0.485 -0.030 1.185) 1.281 4.124 ( 0.741 -0.199 -7.494) 7.533 4.124 ( 0.741 -0.199 7.494) 7.533 4.202 ( 1.065 0.014 -5.038) 5.149 4.202 ( 1.065 0.014 5.038) 5.149 4.822 ( -0.341 -0.371 -4.207) 4.237 4.822 ( -0.341 -0.371 4.207) 4.237 ======================= Grid point 288 (84/108) ======================= q-point: (-0.45 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -2.143 -1.546 -2.044) 3.341 1.001 ( -2.143 -1.546 2.044) 3.341 1.124 ( -3.924 -2.458 -1.391) 4.834 1.124 ( -3.924 -2.458 1.391) 4.834 1.214 ( 0.910 -4.215 -1.793) 4.671 1.214 ( 0.910 -4.215 1.793) 4.671 1.404 ( 0.672 0.011 -1.894) 2.010 1.404 ( 0.672 0.011 1.894) 2.010 1.466 ( -3.964 2.150 -2.071) 4.962 1.466 ( -3.964 2.150 2.071) 4.962 1.676 ( 2.502 1.741 -4.159) 5.157 1.676 ( 2.502 1.741 4.159) 5.157 1.970 ( -0.829 2.012 -8.053) 8.342 1.970 ( -0.829 2.012 8.053) 8.342 2.089 ( -1.758 -0.424 -5.989) 6.256 2.089 ( -1.758 -0.424 5.989) 6.256 2.144 ( -4.054 0.794 -6.625) 7.807 2.144 ( -4.054 0.794 6.625) 7.807 2.640 ( 2.971 -0.447 -3.026) 4.265 2.640 ( 2.971 -0.447 3.026) 4.265 2.931 ( -6.440 -0.244 -3.234) 7.211 2.931 ( -6.440 -0.244 3.234) 7.211 3.123 ( 0.631 -0.037 -1.583) 1.705 3.123 ( 0.631 -0.037 1.583) 1.705 3.413 ( -0.542 0.052 -2.820) 2.872 3.413 ( -0.542 0.052 2.820) 2.872 3.554 ( -1.869 -0.332 -0.511) 1.966 3.554 ( -1.869 -0.332 0.511) 1.966 3.716 ( 0.130 -0.200 -1.042) 1.068 3.716 ( 0.130 -0.200 1.042) 1.068 4.143 ( 0.521 -0.706 -2.967) 3.094 4.143 ( 0.521 -0.706 2.967) 3.094 4.249 ( 3.608 0.165 -1.140) 3.788 4.249 ( 3.608 0.165 1.140) 3.788 4.822 ( -0.077 -1.060 -3.471) 3.630 4.822 ( -0.077 -1.060 3.471) 3.630 ======================= Grid point 290 (85/108) ======================= q-point: (-0.36 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -8.016 -4.214 -5.566) 10.630 0.928 ( -8.016 -4.214 5.566) 10.630 0.990 ( -6.427 0.501 -3.164) 7.181 0.990 ( -6.427 0.501 3.164) 7.181 1.304 ( 1.333 -4.565 -0.313) 4.766 1.304 ( 1.333 -4.565 0.313) 4.766 1.358 ( -1.722 1.351 -1.571) 2.694 1.358 ( -1.722 1.351 1.571) 2.694 1.443 ( 1.230 -0.406 -1.773) 2.195 1.443 ( 1.230 -0.406 1.773) 2.195 1.696 ( -0.496 1.099 -4.765) 4.915 1.696 ( -0.496 1.099 4.765) 4.915 1.854 ( -9.993 3.704 -2.053) 10.853 1.854 ( -9.993 3.704 2.053) 10.853 1.984 ( -5.317 -0.186 -2.093) 5.718 1.984 ( -5.317 -0.186 2.093) 5.718 2.111 ( -0.635 0.965 -14.544) 14.590 2.111 ( -0.635 0.965 14.544) 14.590 2.696 ( 1.427 -0.094 -3.281) 3.579 2.696 ( 1.427 -0.094 3.281) 3.579 2.829 ( -3.358 0.491 -2.579) 4.262 2.829 ( -3.358 0.491 2.579) 4.262 3.137 ( -0.002 0.020 -1.276) 1.276 3.137 ( -0.002 0.020 1.276) 1.276 3.410 ( 1.206 -0.003 -2.997) 3.231 3.410 ( 1.206 -0.003 2.997) 3.231 3.533 ( -0.233 -0.331 -0.186) 0.446 3.533 ( -0.233 -0.331 0.186) 0.446 3.704 ( -1.482 -0.431 -1.257) 1.990 3.704 ( -1.482 -0.431 1.257) 1.990 4.146 ( -0.900 -1.403 -1.442) 2.203 4.146 ( -0.900 -1.403 1.442) 2.203 4.334 ( 4.580 0.412 -5.231) 6.965 4.334 ( 4.580 0.412 5.231) 6.965 4.834 ( 0.801 -1.210 -2.051) 2.513 4.834 ( 0.801 -1.210 2.051) 2.513 ======================= Grid point 292 (86/108) ======================= q-point: (-0.27 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -11.015 -1.712 -6.081) 12.698 0.738 ( -11.015 -1.712 6.081) 12.698 0.864 ( -5.918 2.765 -5.090) 8.281 0.864 ( -5.918 2.765 5.090) 8.281 1.295 ( -1.491 -2.169 -1.767) 3.170 1.295 ( -1.491 -2.169 1.767) 3.170 1.359 ( -2.224 -1.666 -4.239) 5.069 1.359 ( -2.224 -1.666 4.239) 5.069 1.459 ( -2.153 -1.060 -7.125) 7.519 1.459 ( -2.153 -1.060 7.125) 7.519 1.596 ( -5.727 -0.191 -1.163) 5.847 1.596 ( -5.727 -0.191 1.163) 5.847 1.684 ( -4.232 1.462 -2.665) 5.210 1.684 ( -4.232 1.462 2.665) 5.210 1.859 ( -6.400 1.044 -1.845) 6.742 1.859 ( -6.400 1.044 1.845) 6.742 2.105 ( 0.849 2.015 -15.897) 16.046 2.105 ( 0.849 2.015 15.897) 16.046 2.684 ( -2.213 0.503 -2.493) 3.372 2.684 ( -2.213 0.503 2.493) 3.372 2.770 ( -3.161 1.159 -2.439) 4.157 2.770 ( -3.161 1.159 2.439) 4.157 3.096 ( -3.781 -0.383 -1.148) 3.970 3.096 ( -3.781 -0.383 1.148) 3.970 3.482 ( 4.991 -0.136 -1.060) 5.104 3.482 ( 4.991 -0.136 1.060) 5.104 3.549 ( 1.830 -0.063 -0.765) 1.984 3.549 ( 1.830 -0.063 0.765) 1.984 3.674 ( -1.200 -0.180 -1.046) 1.602 3.674 ( -1.200 -0.180 1.046) 1.602 4.119 ( -2.903 -2.383 -3.916) 5.427 4.119 ( -2.903 -2.383 3.916) 5.427 4.413 ( 3.285 0.517 -8.129) 8.783 4.413 ( 3.285 0.517 8.129) 8.783 4.872 ( 2.578 -0.506 -0.403) 2.658 4.872 ( 2.578 -0.506 0.403) 2.658 ======================= Grid point 294 (87/108) ======================= q-point: (-0.18 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -8.657 2.222 -6.389) 10.986 0.532 ( -8.657 2.222 6.389) 10.986 0.739 ( -3.972 3.840 -9.703) 11.166 0.739 ( -3.972 3.840 9.703) 11.166 1.159 ( -10.022 0.485 -8.313) 13.030 1.159 ( -10.022 0.485 8.313) 13.030 1.341 ( -0.261 -3.228 -3.307) 4.629 1.341 ( -0.261 -3.228 3.307) 4.629 1.427 ( -0.194 0.362 -8.368) 8.378 1.427 ( -0.194 0.362 8.368) 8.378 1.570 ( -0.869 -1.856 -0.680) 2.160 1.570 ( -0.869 -1.856 0.680) 2.160 1.602 ( -3.049 -1.819 -0.481) 3.583 1.602 ( -3.049 -1.819 0.481) 3.583 1.760 ( -2.105 1.790 -1.207) 3.016 1.760 ( -2.105 1.790 1.207) 3.016 2.118 ( 1.547 2.385 -15.609) 15.866 2.118 ( 1.547 2.385 15.609) 15.866 2.625 ( -2.731 0.347 -1.433) 3.104 2.625 ( -2.731 0.347 1.433) 3.104 2.661 ( -6.643 0.632 -2.105) 6.997 2.661 ( -6.643 0.632 2.105) 6.997 3.028 ( -2.561 -0.501 -2.258) 3.451 3.028 ( -2.561 -0.501 2.258) 3.451 3.546 ( 1.377 0.178 -2.157) 2.565 3.546 ( 1.377 0.178 2.157) 2.565 3.609 ( 2.503 0.342 -0.924) 2.690 3.609 ( 2.503 0.342 0.924) 2.690 3.691 ( 3.708 -0.119 -1.236) 3.910 3.691 ( 3.708 -0.119 1.236) 3.910 4.054 ( -4.922 -3.380 -4.779) 7.648 4.054 ( -4.922 -3.380 4.779) 7.648 4.457 ( 1.447 0.500 -8.780) 8.913 4.457 ( 1.447 0.500 8.780) 8.913 4.932 ( 2.786 0.401 -1.118) 3.029 4.932 ( 2.786 0.401 1.118) 3.029 ======================= Grid point 296 (88/108) ======================= q-point: (-0.09 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 0.000 4.376 -8.306) 9.388 0.411 ( 0.000 4.376 8.306) 9.388 0.682 ( 0.000 2.520 -12.960) 13.203 0.682 ( 0.000 2.520 12.960) 13.203 1.039 ( 0.000 0.570 -11.697) 11.711 1.039 ( 0.000 0.570 11.697) 11.711 1.342 ( -0.000 -1.484 -3.836) 4.113 1.342 ( -0.000 -1.484 3.836) 4.113 1.427 ( 0.000 0.252 -10.225) 10.228 1.427 ( 0.000 0.252 10.225) 10.228 1.569 ( -0.000 -0.011 -0.785) 0.785 1.569 ( -0.000 -0.011 0.785) 0.785 1.589 ( -0.000 -4.169 -1.956) 4.605 1.589 ( -0.000 -4.169 1.956) 4.605 1.738 ( 0.000 1.602 -1.614) 2.273 1.738 ( 0.000 1.602 1.614) 2.273 2.129 ( 0.000 1.685 -15.290) 15.383 2.129 ( 0.000 1.685 15.290) 15.383 2.566 ( 0.000 0.043 -0.101) 0.109 2.566 ( 0.000 0.043 0.101) 0.109 2.597 ( 0.000 0.088 -1.050) 1.054 2.597 ( 0.000 0.088 1.050) 1.054 3.004 ( -0.000 -0.153 -2.330) 2.335 3.004 ( -0.000 -0.153 2.330) 2.335 3.557 ( 0.000 0.297 -2.334) 2.353 3.557 ( 0.000 0.297 2.334) 2.353 3.629 ( 0.000 0.417 -0.267) 0.495 3.629 ( 0.000 0.417 0.267) 0.495 3.758 ( 0.000 0.083 -0.538) 0.544 3.758 ( 0.000 0.083 0.538) 0.544 4.002 ( -0.000 -3.413 -4.414) 5.580 4.002 ( -0.000 -3.413 4.414) 5.580 4.469 ( 0.000 0.403 -8.565) 8.574 4.469 ( 0.000 0.403 8.565) 8.574 4.960 ( 0.000 0.551 -1.911) 1.989 4.960 ( 0.000 0.551 1.911) 1.989 ======================= Grid point 302 (89/108) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -0.315 0.000 -0.809) 0.869 1.045 ( -0.315 0.000 0.809) 0.869 1.189 ( 4.714 -0.000 -2.667) 5.416 1.189 ( 4.714 -0.000 2.667) 5.416 1.272 ( 0.383 -0.000 -0.640) 0.746 1.272 ( 0.383 -0.000 0.640) 0.746 1.385 ( -0.467 0.000 -3.139) 3.174 1.385 ( -0.467 0.000 3.139) 3.174 1.494 ( 1.553 -0.000 -0.592) 1.662 1.494 ( 1.553 -0.000 0.592) 1.662 1.599 ( -2.430 0.000 -1.334) 2.772 1.599 ( -2.430 0.000 1.334) 2.772 1.920 ( 2.531 -0.000 -6.523) 6.997 1.920 ( 2.531 -0.000 6.523) 6.997 2.097 ( 2.666 -0.000 -1.534) 3.076 2.097 ( 2.666 -0.000 1.534) 3.076 2.128 ( 3.515 -0.000 -13.616) 14.062 2.128 ( 3.515 -0.000 13.616) 14.062 2.650 ( -3.113 0.000 -2.862) 4.228 2.650 ( -3.113 0.000 2.862) 4.228 2.937 ( 6.983 -0.000 -3.207) 7.684 2.937 ( 6.983 -0.000 3.207) 7.684 3.124 ( -0.538 0.000 -1.775) 1.854 3.124 ( -0.538 0.000 1.775) 1.854 3.412 ( 0.505 -0.000 -2.936) 2.979 3.412 ( 0.505 -0.000 2.936) 2.979 3.561 ( 1.682 -0.000 -0.341) 1.717 3.561 ( 1.682 -0.000 0.341) 1.717 3.721 ( -0.397 0.000 -1.143) 1.210 3.721 ( -0.397 0.000 1.143) 1.210 4.158 ( -1.177 0.000 -4.004) 4.174 4.158 ( -1.177 0.000 4.004) 4.174 4.246 ( -3.288 0.000 -1.919) 3.807 4.246 ( -3.288 0.000 1.919) 3.807 4.845 ( -0.450 0.000 -3.632) 3.660 4.845 ( -0.450 0.000 3.632) 3.660 ======================= Grid point 304 (90/108) ======================= q-point: ( 0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -3.180 -0.143 -0.385) 3.206 0.985 ( -3.180 -0.143 0.385) 3.206 1.227 ( -1.124 4.570 -2.491) 5.325 1.227 ( -1.124 4.570 2.491) 5.325 1.274 ( -0.473 -3.521 -1.987) 4.071 1.274 ( -0.473 -3.521 1.987) 4.071 1.368 ( -0.809 -0.070 -5.334) 5.395 1.368 ( -0.809 -0.070 5.334) 5.395 1.512 ( 0.114 -0.245 -0.518) 0.584 1.512 ( 0.114 -0.245 0.518) 0.584 1.623 ( 3.638 -0.004 -0.966) 3.764 1.623 ( 3.638 -0.004 0.966) 3.764 1.953 ( 1.412 -0.353 -8.882) 9.001 1.953 ( 1.412 -0.353 8.882) 9.001 2.075 ( -1.900 0.056 -11.451) 11.608 2.075 ( -1.900 0.056 11.451) 11.608 2.216 ( 2.433 0.006 -1.799) 3.026 2.216 ( 2.433 0.006 1.799) 3.026 2.602 ( -1.238 0.028 -2.680) 2.953 2.602 ( -1.238 0.028 2.680) 2.953 3.050 ( 2.816 0.071 -2.930) 4.064 3.050 ( 2.816 0.071 2.930) 4.064 3.126 ( 0.732 0.027 -1.195) 1.402 3.126 ( 0.732 0.027 1.195) 1.402 3.413 ( -0.235 -0.031 -2.228) 2.241 3.413 ( -0.235 -0.031 2.228) 2.241 3.593 ( 1.052 0.037 -1.017) 1.464 3.593 ( 1.052 0.037 1.017) 1.464 3.707 ( -0.616 0.012 -1.157) 1.311 3.707 ( -0.616 0.012 1.157) 1.311 4.128 ( -1.260 0.033 -8.090) 8.188 4.128 ( -1.260 0.033 8.090) 8.188 4.203 ( -1.033 0.021 -5.947) 6.036 4.203 ( -1.033 0.021 5.947) 6.036 4.833 ( -0.700 0.118 -4.280) 4.338 4.833 ( -0.700 0.118 4.280) 4.338 ======================= Grid point 306 (91/108) ======================= q-point: (-0.64 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 2.407 -0.922 -2.910) 3.887 0.981 ( 2.407 -0.922 2.910) 3.887 1.137 ( -4.051 2.899 -2.787) 5.708 1.137 ( -4.051 2.899 2.787) 5.708 1.242 ( -4.983 -4.032 -3.397) 7.255 1.242 ( -4.983 -4.032 3.397) 7.255 1.378 ( 1.470 -0.088 -3.389) 3.695 1.378 ( 1.470 -0.088 3.389) 3.695 1.531 ( 0.861 0.610 -1.758) 2.050 1.531 ( 0.861 0.610 1.758) 2.050 1.662 ( 0.756 0.875 -1.367) 1.790 1.662 ( 0.756 0.875 1.367) 1.790 1.983 ( 1.044 0.286 -11.379) 11.431 1.983 ( 1.044 0.286 11.379) 11.431 2.063 ( 1.112 -0.317 -8.760) 8.836 2.063 ( 1.112 -0.317 8.760) 8.836 2.222 ( -1.530 0.255 -2.000) 2.530 2.222 ( -1.530 0.255 2.000) 2.530 2.599 ( 0.753 -0.059 -2.978) 3.072 2.599 ( 0.753 -0.059 2.978) 3.072 3.041 ( -3.635 -0.153 -3.135) 4.802 3.041 ( -3.635 -0.153 3.135) 4.802 3.123 ( -0.788 -0.049 -1.238) 1.468 3.123 ( -0.788 -0.049 1.238) 1.468 3.416 ( 0.372 0.042 -2.209) 2.241 3.416 ( 0.372 0.042 2.209) 2.241 3.589 ( -1.451 -0.059 -1.187) 1.876 3.589 ( -1.451 -0.059 1.187) 1.876 3.706 ( 0.460 -0.016 -1.191) 1.277 3.706 ( 0.460 -0.016 1.191) 1.277 4.122 ( 0.568 -0.134 -7.252) 7.275 4.122 ( 0.568 -0.134 7.252) 7.275 4.202 ( 1.077 0.023 -4.688) 4.810 4.202 ( 1.077 0.023 4.688) 4.810 4.819 ( -0.660 -0.219 -4.178) 4.236 4.819 ( -0.660 -0.219 4.178) 4.236 ======================= Grid point 308 (92/108) ======================= q-point: (-0.55 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -4.029 -1.047 -4.559) 6.174 0.987 ( -4.029 -1.047 4.559) 6.174 1.104 ( -2.493 -1.064 -1.554) 3.125 1.104 ( -2.493 -1.064 1.554) 3.125 1.168 ( 0.139 -3.973 -2.774) 4.848 1.168 ( 0.139 -3.973 2.774) 4.848 1.403 ( 0.445 -0.171 -1.204) 1.295 1.403 ( 0.445 -0.171 1.204) 1.295 1.491 ( -3.508 2.159 -2.117) 4.631 1.491 ( -3.508 2.159 2.117) 4.631 1.691 ( 2.383 0.992 -4.074) 4.823 1.691 ( 2.383 0.992 4.074) 4.823 1.988 ( -0.188 1.312 -9.549) 9.640 1.988 ( -0.188 1.312 9.549) 9.640 2.084 ( -1.497 -0.403 -6.217) 6.407 2.084 ( -1.497 -0.403 6.217) 6.407 2.153 ( -4.077 0.712 -4.089) 5.818 2.153 ( -4.077 0.712 4.089) 5.818 2.636 ( 2.859 -0.349 -3.076) 4.214 2.636 ( 2.859 -0.349 3.076) 4.214 2.929 ( -6.192 -0.175 -3.229) 6.985 2.929 ( -6.192 -0.175 3.229) 6.985 3.123 ( 0.678 -0.035 -1.495) 1.642 3.123 ( 0.678 -0.035 1.495) 1.642 3.414 ( -0.557 0.036 -2.775) 2.831 3.414 ( -0.557 0.036 2.775) 2.831 3.550 ( -1.939 -0.254 -0.583) 2.040 3.550 ( -1.939 -0.254 0.583) 2.040 3.715 ( -0.001 -0.143 -0.966) 0.977 3.715 ( -0.001 -0.143 0.966) 0.977 4.136 ( 0.231 -0.572 -2.591) 2.663 4.136 ( 0.231 -0.572 2.591) 2.663 4.251 ( 3.726 0.138 -1.171) 3.908 4.251 ( 3.726 0.138 1.171) 3.908 4.811 ( -0.297 -0.798 -3.341) 3.448 4.811 ( -0.297 -0.798 3.341) 3.448 ======================= Grid point 310 (93/108) ======================= q-point: (-0.45 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -7.568 -3.532 -6.176) 10.388 0.884 ( -7.568 -3.532 6.176) 10.388 0.997 ( -5.256 0.702 -3.358) 6.277 0.997 ( -5.256 0.702 3.358) 6.277 1.247 ( 0.918 -5.041 -1.208) 5.264 1.247 ( 0.918 -5.041 1.208) 5.264 1.376 ( -1.489 1.364 -1.025) 2.265 1.376 ( -1.489 1.364 1.025) 2.265 1.445 ( 0.267 0.565 -2.041) 2.135 1.445 ( 0.267 0.565 2.041) 2.135 1.707 ( -1.290 0.839 -4.465) 4.723 1.707 ( -1.290 0.839 4.465) 4.723 1.890 ( -10.286 2.778 -0.836) 10.687 1.890 ( -10.286 2.778 0.836) 10.687 1.981 ( -4.789 -0.397 -3.375) 5.873 1.981 ( -4.789 -0.397 3.375) 5.873 2.123 ( 0.020 1.111 -13.923) 13.967 2.123 ( 0.020 1.111 13.923) 13.967 2.695 ( 1.841 -0.126 -3.346) 3.821 2.695 ( 1.841 -0.126 3.346) 3.821 2.834 ( -2.923 0.431 -2.533) 3.892 2.834 ( -2.923 0.431 2.533) 3.892 3.137 ( -0.031 0.019 -1.160) 1.160 3.137 ( -0.031 0.019 1.160) 1.160 3.410 ( 1.103 -0.013 -2.926) 3.127 3.410 ( 1.103 -0.013 2.926) 3.127 3.530 ( -0.120 -0.269 -0.186) 0.348 3.530 ( -0.120 -0.269 0.186) 0.348 3.700 ( -1.541 -0.420 -0.972) 1.870 3.700 ( -1.541 -0.420 0.972) 1.870 4.130 ( -1.382 -1.330 -1.137) 2.229 4.130 ( -1.382 -1.330 1.137) 2.229 4.338 ( 4.683 0.367 -5.833) 7.489 4.338 ( 4.683 0.367 5.833) 7.489 4.821 ( 0.961 -1.056 -1.829) 2.320 4.821 ( 0.961 -1.056 1.829) 2.320 ======================= Grid point 312 (94/108) ======================= q-point: (-0.36 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -8.907 -0.875 -6.128) 10.847 0.724 ( -8.907 -0.875 6.128) 10.847 0.895 ( -4.466 2.739 -4.699) 7.037 0.895 ( -4.466 2.739 4.699) 7.037 1.243 ( -2.459 -5.925 -1.396) 6.565 1.243 ( -2.459 -5.925 1.396) 6.565 1.365 ( -1.385 1.526 -4.678) 5.112 1.365 ( -1.385 1.526 4.678) 5.112 1.453 ( -0.810 -0.099 -6.854) 6.903 1.453 ( -0.810 -0.099 6.854) 6.903 1.589 ( -7.721 -0.894 -1.620) 7.940 1.589 ( -7.721 -0.894 1.620) 7.940 1.697 ( -6.314 1.019 -1.569) 6.585 1.697 ( -6.314 1.019 1.569) 6.585 1.871 ( -5.604 1.052 -1.998) 6.041 1.871 ( -5.604 1.052 1.998) 6.041 2.128 ( 1.382 2.138 -15.789) 15.993 2.128 ( 1.382 2.138 15.789) 15.993 2.690 ( -2.043 0.549 -2.647) 3.388 2.690 ( -2.043 0.549 2.647) 3.388 2.783 ( -2.934 1.204 -2.401) 3.978 2.783 ( -2.934 1.204 2.401) 3.978 3.091 ( -4.188 -0.437 -1.108) 4.354 3.091 ( -4.188 -0.437 1.108) 4.354 3.481 ( 5.039 -0.173 -1.000) 5.140 3.481 ( 5.039 -0.173 1.000) 5.140 3.548 ( 1.955 -0.027 -0.868) 2.139 3.548 ( 1.955 -0.027 0.868) 2.139 3.671 ( -0.962 -0.245 -1.027) 1.429 3.671 ( -0.962 -0.245 1.027) 1.429 4.091 ( -3.642 -2.542 -2.654) 5.174 4.091 ( -3.642 -2.542 2.654) 5.174 4.419 ( 3.300 0.496 -8.425) 9.062 4.419 ( 3.300 0.496 8.425) 9.062 4.867 ( 3.185 -0.400 -0.375) 3.232 4.867 ( 3.185 -0.400 0.375) 3.232 ======================= Grid point 314 (95/108) ======================= q-point: (-0.27 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -5.716 3.449 -5.087) 8.393 0.564 ( -5.716 3.449 5.087) 8.393 0.788 ( -3.634 4.963 -8.078) 10.153 0.788 ( -3.634 4.963 8.078) 10.153 1.159 ( -9.042 -0.867 -6.616) 11.238 1.159 ( -9.042 -0.867 6.616) 11.238 1.306 ( -0.398 -2.655 -3.325) 4.273 1.306 ( -0.398 -2.655 3.325) 4.273 1.431 ( -0.216 0.379 -7.924) 7.936 1.431 ( -0.216 0.379 7.924) 7.936 1.537 ( -2.217 -3.904 -2.840) 5.313 1.537 ( -2.217 -3.904 2.840) 5.313 1.593 ( -2.868 -0.123 -2.133) 3.577 1.593 ( -2.868 -0.123 2.133) 3.577 1.777 ( -2.600 1.191 -1.454) 3.208 1.777 ( -2.600 1.191 1.454) 3.208 2.148 ( 1.764 2.948 -15.509) 15.885 2.148 ( 1.764 2.948 15.509) 15.885 2.630 ( -2.896 0.472 -1.502) 3.296 2.630 ( -2.896 0.472 1.502) 3.296 2.668 ( -7.249 0.731 -2.195) 7.610 2.668 ( -7.249 0.731 2.195) 7.610 3.022 ( -2.280 -0.533 -1.873) 2.998 3.022 ( -2.280 -0.533 1.873) 2.998 3.549 ( 1.642 0.363 -2.261) 2.818 3.549 ( 1.642 0.363 2.261) 2.818 3.612 ( 2.856 0.211 -1.258) 3.128 3.612 ( 2.856 0.211 1.258) 3.128 3.690 ( 3.516 -0.172 -1.841) 3.973 3.690 ( 3.516 -0.172 1.841) 3.973 4.012 ( -5.731 -3.984 -3.092) 7.634 4.012 ( -5.731 -3.984 3.092) 7.634 4.463 ( 1.464 0.545 -8.650) 8.790 4.463 ( 1.464 0.545 8.650) 8.790 4.938 ( 3.271 0.686 -0.962) 3.478 4.938 ( 3.271 0.686 0.962) 3.478 ======================= Grid point 316 (96/108) ======================= q-point: (-0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 6.665 -5.613) 8.714 0.473 ( 0.000 6.665 5.613) 8.714 0.720 ( 0.000 4.366 -11.707) 12.494 0.720 ( 0.000 4.366 11.707) 12.494 1.048 ( 0.000 0.954 -9.854) 9.900 1.048 ( 0.000 0.954 9.854) 9.900 1.319 ( -0.000 -2.676 -3.283) 4.236 1.319 ( -0.000 -2.676 3.283) 4.236 1.431 ( 0.000 0.317 -9.998) 10.003 1.431 ( 0.000 0.317 9.998) 10.003 1.536 ( -0.000 -5.167 -3.968) 6.515 1.536 ( -0.000 -5.167 3.968) 6.515 1.568 ( -0.000 -0.067 -1.482) 1.483 1.568 ( -0.000 -0.067 1.482) 1.483 1.752 ( 0.000 0.807 -1.230) 1.471 1.752 ( 0.000 0.807 1.230) 1.471 2.154 ( 0.000 2.898 -15.327) 15.599 2.154 ( 0.000 2.898 15.327) 15.599 2.566 ( 0.000 0.072 -0.094) 0.118 2.566 ( 0.000 0.072 0.094) 0.118 2.599 ( 0.000 0.148 -1.033) 1.044 2.599 ( 0.000 0.148 1.033) 1.044 3.002 ( -0.000 -0.112 -1.995) 1.998 3.002 ( -0.000 -0.112 1.995) 1.998 3.562 ( 0.000 0.557 -2.466) 2.528 3.562 ( 0.000 0.557 2.466) 2.528 3.634 ( 0.000 0.592 -0.437) 0.736 3.634 ( 0.000 0.592 0.437) 0.736 3.759 ( 0.000 0.139 -0.545) 0.562 3.759 ( 0.000 0.139 0.545) 0.562 3.953 ( -0.000 -5.183 -4.775) 7.047 3.953 ( -0.000 -5.183 4.775) 7.047 4.475 ( 0.000 0.570 -8.374) 8.393 4.475 ( 0.000 0.570 8.374) 8.393 4.969 ( 0.000 1.037 -1.796) 2.074 4.969 ( 0.000 1.037 1.796) 2.074 ======================= Grid point 326 (97/108) ======================= q-point: (-0.73 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 2.413 -0.000 -2.908) 3.779 0.976 ( 2.413 -0.000 2.908) 3.779 1.163 ( -5.675 0.000 -1.006) 5.763 1.163 ( -5.675 0.000 1.006) 5.763 1.210 ( -4.236 0.000 -4.580) 6.238 1.210 ( -4.236 0.000 4.580) 6.238 1.377 ( 1.503 -0.000 -3.453) 3.766 1.377 ( 1.503 -0.000 3.453) 3.766 1.535 ( 1.286 -0.000 -1.581) 2.038 1.535 ( 1.286 -0.000 1.581) 2.038 1.667 ( 0.687 -0.000 -0.065) 0.690 1.667 ( 0.687 -0.000 0.065) 0.690 1.984 ( 1.309 -0.000 -11.653) 11.726 1.984 ( 1.309 -0.000 11.653) 11.726 2.061 ( 0.991 -0.000 -9.532) 9.583 2.061 ( 0.991 -0.000 9.532) 9.583 2.224 ( -1.461 0.000 -0.773) 1.653 2.224 ( -1.461 0.000 0.773) 1.653 2.598 ( 0.722 -0.000 -3.017) 3.102 2.598 ( 0.722 -0.000 3.017) 3.102 3.040 ( -3.701 0.000 -3.149) 4.859 3.040 ( -3.701 0.000 3.149) 4.859 3.123 ( -0.797 0.000 -1.238) 1.472 3.123 ( -0.797 0.000 1.238) 1.472 3.416 ( 0.384 -0.000 -2.211) 2.244 3.416 ( 0.384 -0.000 2.211) 2.244 3.589 ( -1.493 0.000 -1.201) 1.916 3.589 ( -1.493 0.000 1.201) 1.917 3.706 ( 0.453 -0.000 -1.193) 1.276 3.706 ( 0.453 -0.000 1.193) 1.276 4.121 ( 0.502 -0.000 -7.158) 7.175 4.121 ( 0.502 -0.000 7.158) 7.175 4.202 ( 1.082 -0.000 -4.553) 4.679 4.202 ( 1.082 -0.000 4.553) 4.679 4.818 ( -0.779 0.000 -4.166) 4.238 4.818 ( -0.779 0.000 4.166) 4.238 ======================= Grid point 330 (98/108) ======================= q-point: (-0.64 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -5.229 -0.400 -6.463) 8.323 0.978 ( -5.229 -0.400 6.463) 8.323 1.103 ( -2.922 0.663 -2.311) 3.783 1.103 ( -2.922 0.663 2.311) 3.783 1.131 ( 1.080 -2.478 -3.000) 4.038 1.131 ( 1.080 -2.478 3.000) 4.038 1.401 ( 0.423 -0.065 -0.536) 0.686 1.401 ( 0.423 -0.065 0.536) 0.686 1.508 ( -3.449 0.838 -1.816) 3.987 1.508 ( -3.449 0.838 1.816) 3.987 1.698 ( 2.382 0.332 -3.438) 4.196 1.698 ( 2.382 0.332 3.438) 4.196 1.998 ( 0.104 0.434 -10.687) 10.696 1.998 ( 0.104 0.434 10.687) 10.696 2.081 ( -1.307 -0.171 -5.850) 5.996 2.081 ( -1.307 -0.171 5.850) 5.996 2.158 ( -4.061 0.293 -2.065) 4.566 2.158 ( -4.061 0.293 2.065) 4.566 2.633 ( 2.777 -0.132 -3.099) 4.163 2.633 ( 2.777 -0.132 3.099) 4.163 2.927 ( -6.042 -0.063 -3.220) 6.847 2.927 ( -6.042 -0.063 3.220) 6.847 3.122 ( 0.707 -0.015 -1.442) 1.607 3.122 ( 0.707 -0.015 1.442) 1.607 3.414 ( -0.566 0.013 -2.752) 2.809 3.414 ( -0.566 0.013 2.752) 2.809 3.548 ( -1.976 -0.095 -0.624) 2.074 3.548 ( -1.976 -0.095 0.624) 2.074 3.713 ( -0.082 -0.051 -0.908) 0.913 3.713 ( -0.082 -0.051 0.908) 0.913 4.132 ( 0.058 -0.220 -2.390) 2.400 4.132 ( 0.058 -0.220 2.390) 2.400 4.252 ( 3.789 0.054 -1.280) 4.000 4.252 ( 3.789 0.054 1.280) 4.000 4.805 ( -0.424 -0.295 -3.243) 3.284 4.805 ( -0.424 -0.295 3.243) 3.284 ======================= Grid point 332 (99/108) ======================= q-point: (-0.55 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -7.054 -1.953 -6.492) 9.784 0.854 ( -7.054 -1.953 6.492) 9.784 1.004 ( -4.615 0.456 -2.328) 5.189 1.004 ( -4.615 0.456 2.328) 5.189 1.202 ( 0.755 -2.901 -1.289) 3.263 1.202 ( 0.755 -2.901 1.289) 3.263 1.386 ( -1.107 0.537 -1.399) 1.863 1.386 ( -1.107 0.537 1.399) 1.863 1.452 ( -0.765 0.490 -2.222) 2.401 1.452 ( -0.765 0.490 2.222) 2.401 1.715 ( -1.563 0.583 -3.973) 4.309 1.715 ( -1.563 0.583 3.973) 4.309 1.913 ( -11.257 1.428 -0.528) 11.360 1.913 ( -11.257 1.428 0.528) 11.360 1.977 ( -3.852 -0.353 -4.257) 5.752 1.977 ( -3.852 -0.353 4.257) 5.752 2.133 ( 0.453 0.754 -13.313) 13.342 2.133 ( 0.453 0.754 13.313) 13.342 2.693 ( 2.171 -0.094 -3.402) 4.037 2.693 ( 2.171 -0.094 3.402) 4.037 2.838 ( -2.619 0.247 -2.494) 3.625 2.838 ( -2.619 0.247 2.494) 3.625 3.137 ( -0.054 0.011 -1.074) 1.076 3.137 ( -0.054 0.011 1.074) 1.076 3.410 ( 1.013 -0.013 -2.857) 3.032 3.410 ( 1.013 -0.013 2.857) 3.032 3.527 ( -0.011 -0.141 -0.180) 0.229 3.527 ( -0.011 -0.141 0.180) 0.229 3.696 ( -1.607 -0.262 -0.621) 1.743 3.696 ( -1.607 -0.262 0.621) 1.743 4.118 ( -1.743 -0.810 -0.765) 2.069 4.118 ( -1.743 -0.810 0.765) 2.069 4.341 ( 4.748 0.214 -6.217) 7.826 4.341 ( 4.748 0.214 6.217) 7.826 4.812 ( 1.110 -0.602 -1.565) 2.010 4.812 ( 1.110 -0.602 1.565) 2.010 ======================= Grid point 334 (100/108) ======================= q-point: (-0.45 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -6.748 -0.121 -5.639) 8.795 0.719 ( -6.748 -0.121 5.639) 8.795 0.922 ( -3.068 2.146 -4.269) 5.678 0.922 ( -3.068 2.146 4.269) 5.678 1.183 ( -3.155 -4.749 -2.329) 6.159 1.183 ( -3.155 -4.749 2.329) 6.159 1.380 ( -0.557 1.141 -4.511) 4.686 1.380 ( -0.557 1.141 4.511) 4.686 1.453 ( -0.040 -0.074 -5.646) 5.647 1.453 ( -0.040 -0.074 5.646) 5.647 1.580 ( -10.224 -0.653 -1.411) 10.341 1.580 ( -10.224 -0.653 1.411) 10.341 1.706 ( -7.056 0.716 -1.755) 7.306 1.706 ( -7.056 0.716 1.755) 7.306 1.881 ( -5.261 0.628 -2.298) 5.775 1.881 ( -5.261 0.628 2.298) 5.775 2.149 ( 1.747 1.598 -15.693) 15.871 2.149 ( 1.747 1.598 15.693) 15.871 2.695 ( -1.866 0.427 -2.848) 3.431 2.695 ( -1.866 0.427 2.848) 3.431 2.794 ( -2.739 0.875 -2.308) 3.687 2.794 ( -2.739 0.875 2.308) 3.687 3.087 ( -4.560 -0.352 -1.025) 4.687 3.087 ( -4.560 -0.352 1.025) 4.687 3.479 ( 5.093 -0.177 -0.727) 5.147 3.479 ( 5.093 -0.177 0.727) 5.147 3.548 ( 2.037 0.048 -0.768) 2.177 3.548 ( 2.037 0.048 0.768) 2.177 3.669 ( -0.743 -0.234 -0.947) 1.226 3.669 ( -0.743 -0.234 0.947) 1.226 4.066 ( -4.217 -1.902 -1.490) 4.860 4.066 ( -4.217 -1.902 1.490) 4.860 4.423 ( 3.292 0.340 -8.612) 9.226 4.423 ( 3.292 0.340 8.612) 9.226 4.864 ( 3.769 -0.211 -0.259) 3.784 4.864 ( 3.769 -0.211 0.259) 3.784 ======================= Grid point 336 (101/108) ======================= q-point: (-0.36 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -3.188 3.699 -3.217) 5.848 0.604 ( -3.188 3.699 3.217) 5.848 0.843 ( -2.950 4.995 -6.696) 8.859 0.843 ( -2.950 4.995 6.696) 8.859 1.135 ( -5.594 -3.456 -4.958) 8.235 1.135 ( -5.594 -3.456 4.958) 8.235 1.291 ( -3.515 -0.145 -2.836) 4.519 1.291 ( -3.515 -0.145 2.836) 4.519 1.435 ( -0.353 0.291 -8.058) 8.071 1.435 ( -0.353 0.291 8.058) 8.071 1.493 ( -2.551 -3.985 -3.454) 5.858 1.493 ( -2.551 -3.985 3.454) 5.858 1.595 ( -3.103 0.435 -3.076) 4.392 1.595 ( -3.103 0.435 3.076) 4.392 1.786 ( -3.228 0.477 -1.983) 3.818 1.786 ( -3.228 0.477 1.983) 3.818 2.179 ( 2.030 2.545 -15.515) 15.853 2.179 ( 2.030 2.545 15.515) 15.853 2.635 ( -3.071 0.473 -1.632) 3.510 2.635 ( -3.071 0.473 1.632) 3.510 2.676 ( -7.902 0.532 -2.173) 8.213 2.676 ( -7.902 0.532 2.173) 8.213 3.017 ( -1.874 -0.355 -1.459) 2.402 3.017 ( -1.874 -0.355 1.459) 2.402 3.554 ( 1.931 0.420 -2.309) 3.040 3.554 ( 1.931 0.420 2.309) 3.040 3.613 ( 3.219 -0.016 -1.637) 3.612 3.613 ( 3.219 -0.016 1.637) 3.612 3.688 ( 3.236 -0.171 -2.220) 3.928 3.688 ( 3.236 -0.171 2.220) 3.928 3.972 ( -6.316 -3.243 -2.267) 7.453 3.972 ( -6.316 -3.243 2.267) 7.453 4.468 ( 1.475 0.421 -8.456) 8.594 4.468 ( 1.475 0.421 8.456) 8.594 4.946 ( 3.773 0.756 -0.800) 3.931 4.946 ( 3.773 0.756 0.800) 3.931 ======================= Grid point 338 (102/108) ======================= q-point: (-0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.000 6.773 -2.944) 7.385 0.548 ( 0.000 6.773 2.944) 7.385 0.773 ( 0.000 5.083 -10.182) 11.380 0.773 ( 0.000 5.083 10.182) 11.380 1.058 ( 0.000 0.865 -7.587) 7.637 1.058 ( 0.000 0.865 7.587) 7.637 1.285 ( -0.000 -3.314 -2.647) 4.241 1.285 ( -0.000 -3.314 2.647) 4.241 1.431 ( -0.000 -0.609 -9.140) 9.160 1.431 ( -0.000 -0.609 9.140) 9.160 1.484 ( -0.000 -3.742 -4.576) 5.912 1.484 ( -0.000 -3.742 4.576) 5.912 1.567 ( -0.000 -0.129 -2.286) 2.289 1.567 ( -0.000 -0.129 2.286) 2.289 1.756 ( -0.000 -0.052 -1.891) 1.892 1.756 ( -0.000 -0.052 1.891) 1.892 2.188 ( 0.000 3.072 -15.301) 15.606 2.188 ( 0.000 3.072 15.301) 15.606 2.567 ( 0.000 0.079 -0.080) 0.112 2.567 ( 0.000 0.079 0.080) 0.112 2.600 ( 0.000 0.162 -1.012) 1.025 2.600 ( 0.000 0.162 1.012) 1.025 3.002 ( 0.000 0.079 -1.630) 1.632 3.002 ( 0.000 0.079 1.630) 1.632 3.569 ( 0.000 0.688 -2.596) 2.686 3.569 ( 0.000 0.688 2.596) 2.686 3.640 ( 0.000 0.471 -0.620) 0.779 3.640 ( 0.000 0.471 0.620) 0.779 3.761 ( 0.000 0.151 -0.553) 0.573 3.761 ( 0.000 0.151 0.553) 0.573 3.896 ( -0.000 -4.962 -6.566) 8.230 3.896 ( -0.000 -4.962 6.566) 8.230 4.481 ( 0.000 0.514 -8.081) 8.097 4.481 ( 0.000 0.514 8.081) 8.097 4.982 ( 0.000 1.245 -1.621) 2.044 4.982 ( 0.000 1.245 1.621) 2.044 ======================= Grid point 352 (103/108) ======================= q-point: (-0.64 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -6.841 0.000 -6.593) 9.501 0.843 ( -6.841 0.000 6.593) 9.501 1.006 ( -4.419 0.000 -0.088) 4.420 1.006 ( -4.419 0.000 0.088) 4.420 1.186 ( 0.734 -0.000 -0.787) 1.076 1.186 ( 0.734 -0.000 0.787) 1.076 1.389 ( -0.942 0.000 -1.670) 1.917 1.389 ( -0.942 0.000 1.670) 1.917 1.454 ( -1.199 0.000 -2.371) 2.657 1.454 ( -1.199 0.000 2.371) 2.657 1.718 ( -1.611 0.000 -3.704) 4.039 1.718 ( -1.611 0.000 3.704) 4.039 1.921 ( -11.890 0.000 -0.921) 11.926 1.921 ( -11.890 0.000 0.921) 11.926 1.975 ( -3.251 0.000 -4.504) 5.554 1.975 ( -3.251 0.000 4.504) 5.554 2.138 ( 0.597 -0.000 -13.056) 13.069 2.138 ( 0.597 -0.000 13.056) 13.069 2.693 ( 2.298 -0.000 -3.425) 4.124 2.693 ( 2.298 -0.000 3.425) 4.124 2.839 ( -2.512 0.000 -2.479) 3.529 2.839 ( -2.512 0.000 2.479) 3.529 3.137 ( -0.063 0.000 -1.044) 1.046 3.137 ( -0.063 0.000 1.044) 1.046 3.410 ( 0.977 -0.000 -2.828) 2.992 3.410 ( 0.977 -0.000 2.828) 2.992 3.527 ( 0.036 -0.000 -0.175) 0.179 3.527 ( 0.036 -0.000 0.175) 0.179 3.694 ( -1.637 0.000 -0.396) 1.685 3.694 ( -1.637 0.000 0.396) 1.685 4.114 ( -1.876 0.000 -0.572) 1.961 4.114 ( -1.876 0.000 0.572) 1.961 4.343 ( 4.771 -0.000 -6.348) 7.941 4.343 ( 4.771 -0.000 6.348) 7.941 4.808 ( 1.170 -0.000 -1.437) 1.853 4.808 ( 1.170 -0.000 1.437) 1.853 ======================= Grid point 356 (104/108) ======================= q-point: (-0.55 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -5.345 0.080 -5.069) 7.367 0.719 ( -5.345 0.080 5.069) 7.367 0.939 ( -2.044 0.846 -3.384) 4.043 0.939 ( -2.044 0.846 3.384) 4.043 1.146 ( -3.808 -1.823 -2.517) 4.915 1.146 ( -3.808 -1.823 2.517) 4.915 1.389 ( 0.024 0.436 -2.956) 2.988 1.389 ( 0.024 0.436 2.956) 2.988 1.451 ( 0.253 -0.176 -3.379) 3.393 1.451 ( 0.253 -0.176 3.379) 3.393 1.575 ( -11.874 -0.164 -1.056) 11.922 1.575 ( -11.874 -0.164 1.056) 11.922 1.712 ( -7.124 0.290 -1.953) 7.392 1.712 ( -7.124 0.290 1.953) 7.392 1.885 ( -5.194 0.183 -2.516) 5.774 1.885 ( -5.194 0.183 2.516) 5.774 2.161 ( 1.919 0.588 -15.645) 15.773 2.161 ( 1.919 0.588 15.645) 15.773 2.698 ( -1.751 0.162 -2.999) 3.476 2.698 ( -1.751 0.162 2.999) 3.476 2.801 ( -2.633 0.316 -2.210) 3.452 2.801 ( -2.633 0.316 2.210) 3.452 3.084 ( -4.780 -0.136 -0.947) 4.875 3.084 ( -4.780 -0.136 0.947) 4.875 3.477 ( 5.110 -0.080 -0.343) 5.122 3.477 ( 5.110 -0.080 0.343) 5.122 3.549 ( 2.093 0.040 -0.534) 2.161 3.549 ( 2.093 0.040 0.534) 2.161 3.667 ( -0.615 -0.101 -0.842) 1.047 3.667 ( -0.615 -0.101 0.842) 1.047 4.052 ( -4.511 -0.700 -0.691) 4.617 4.052 ( -4.511 -0.700 0.691) 4.617 4.426 ( 3.280 0.119 -8.694) 9.293 4.426 ( 3.280 0.119 8.694) 9.293 4.862 ( 4.124 -0.059 -0.101) 4.126 4.862 ( 4.124 -0.059 0.101) 4.126 ======================= Grid point 358 (105/108) ======================= q-point: (-0.45 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -1.577 2.492 -1.492) 3.305 0.639 ( -1.577 2.492 1.492) 3.305 0.893 ( -2.247 3.756 -6.144) 7.544 0.893 ( -2.247 3.756 6.144) 7.544 1.093 ( -2.915 -3.606 -4.428) 6.412 1.093 ( -2.915 -3.606 4.428) 6.412 1.296 ( -6.467 0.844 -2.252) 6.900 1.296 ( -6.467 0.844 2.252) 6.900 1.435 ( -1.490 -0.499 -8.801) 8.940 1.435 ( -1.490 -0.499 8.801) 8.940 1.457 ( -1.194 -2.091 -3.513) 4.259 1.457 ( -1.194 -2.091 3.513) 4.259 1.600 ( -3.477 0.443 -3.443) 4.913 1.600 ( -3.477 0.443 3.443) 4.913 1.788 ( -3.662 0.065 -2.430) 4.396 1.788 ( -3.662 0.065 2.430) 4.396 2.201 ( 2.226 1.447 -15.601) 15.826 2.201 ( 2.226 1.447 15.601) 15.826 2.640 ( -3.182 0.313 -1.800) 3.670 2.640 ( -3.182 0.313 1.800) 3.670 2.680 ( -8.409 0.230 -2.018) 8.651 2.680 ( -8.409 0.230 2.018) 8.651 3.015 ( -1.503 -0.147 -1.164) 1.907 3.015 ( -1.503 -0.147 1.164) 1.907 3.558 ( 2.192 0.262 -2.117) 3.058 3.558 ( 2.192 0.262 2.117) 3.058 3.612 ( 3.396 -0.080 -1.753) 3.823 3.612 ( 3.396 -0.080 1.753) 3.823 3.686 ( 3.000 -0.112 -2.336) 3.803 3.686 ( 3.000 -0.112 2.336) 3.803 3.944 ( -6.567 -1.745 -2.186) 7.138 3.944 ( -6.567 -1.745 2.186) 7.138 4.472 ( 1.481 0.221 -8.291) 8.425 4.472 ( 1.481 0.221 8.291) 8.425 4.953 ( 4.138 0.495 -0.682) 4.223 4.953 ( 4.138 0.495 0.682) 4.223 ======================= Grid point 360 (106/108) ======================= q-point: (-0.36 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 5.133 -1.408) 5.322 0.614 ( 0.000 5.133 1.408) 5.322 0.825 ( 0.000 4.326 -8.875) 9.873 0.825 ( 0.000 4.326 8.875) 9.873 1.065 ( 0.000 0.331 -6.082) 6.091 1.065 ( 0.000 0.331 6.082) 6.091 1.250 ( -0.000 -3.019 -2.119) 3.688 1.250 ( -0.000 -3.019 2.119) 3.688 1.412 ( -0.000 -2.473 -3.872) 4.594 1.412 ( -0.000 -2.473 3.872) 4.594 1.463 ( -0.000 -0.448 -1.873) 1.926 1.463 ( -0.000 -0.448 1.873) 1.926 1.566 ( -0.000 -0.132 -2.943) 2.946 1.566 ( -0.000 -0.132 2.943) 2.946 1.753 ( -0.000 -0.316 -2.370) 2.391 1.753 ( -0.000 -0.316 2.370) 2.391 2.218 ( 0.000 2.224 -15.283) 15.443 2.218 ( 0.000 2.224 15.283) 15.443 2.568 ( 0.000 0.060 -0.059) 0.084 2.568 ( 0.000 0.060 0.059) 0.084 2.602 ( 0.000 0.124 -0.992) 1.000 2.602 ( 0.000 0.124 0.992) 1.000 3.004 ( 0.000 0.193 -1.380) 1.394 3.004 ( 0.000 0.193 1.380) 1.394 3.576 ( 0.000 0.581 -2.629) 2.692 3.576 ( 0.000 0.581 2.629) 2.692 3.644 ( 0.000 0.215 -0.765) 0.795 3.644 ( 0.000 0.215 0.765) 0.795 3.762 ( 0.000 0.115 -0.560) 0.572 3.762 ( 0.000 0.115 0.560) 0.572 3.850 ( -0.000 -3.363 -7.984) 8.663 3.850 ( -0.000 -3.363 7.984) 8.663 4.485 ( 0.000 0.338 -7.805) 7.812 4.485 ( 0.000 0.338 7.805) 7.812 4.994 ( 0.000 1.011 -1.447) 1.765 4.994 ( 0.000 1.011 1.447) 1.765 ======================= Grid point 378 (107/108) ======================= q-point: (-0.55 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -1.031 0.000 -0.746) 1.273 0.653 ( -1.031 0.000 0.746) 1.273 0.916 ( -1.926 0.000 -6.395) 6.678 0.916 ( -1.926 0.000 6.395) 6.678 1.070 ( -2.174 0.000 -4.681) 5.162 1.070 ( -2.174 0.000 4.681) 5.162 1.302 ( -7.591 0.000 -0.855) 7.639 1.302 ( -7.591 0.000 0.855) 7.639 1.428 ( -2.546 0.000 -5.020) 5.629 1.428 ( -2.546 0.000 5.020) 5.629 1.449 ( 0.185 -0.000 -0.695) 0.719 1.449 ( 0.185 -0.000 0.695) 0.719 1.603 ( -3.643 0.000 -3.527) 5.071 1.603 ( -3.643 0.000 3.527) 5.071 1.788 ( -3.805 0.000 -2.612) 4.616 1.788 ( -3.805 0.000 2.612) 4.616 2.209 ( 2.294 -0.000 -15.651) 15.819 2.209 ( 2.294 -0.000 15.651) 15.819 2.642 ( -3.213 0.000 -1.886) 3.726 2.642 ( -3.213 0.000 1.886) 3.726 2.681 ( -8.605 0.000 -1.911) 8.815 2.681 ( -8.605 0.000 1.911) 8.815 3.014 ( -1.353 0.000 -1.062) 1.720 3.014 ( -1.353 0.000 1.062) 1.720 3.559 ( 2.307 -0.000 -1.878) 2.975 3.559 ( 2.307 -0.000 1.878) 2.975 3.612 ( 3.421 -0.000 -1.608) 3.780 3.612 ( 3.421 -0.000 1.608) 3.780 3.685 ( 2.913 -0.000 -2.332) 3.731 3.685 ( 2.913 -0.000 2.332) 3.731 3.935 ( -6.618 0.000 -2.209) 6.977 3.935 ( -6.618 0.000 2.209) 6.977 4.473 ( 1.483 -0.000 -8.228) 8.361 4.473 ( 1.483 -0.000 8.228) 8.361 4.956 ( 4.270 -0.000 -0.639) 4.317 4.956 ( 4.270 -0.000 0.639) 4.317 ======================= Grid point 382 (108/108) ======================= q-point: (-0.45 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 1.961 -1.786) 2.652 0.654 ( 0.000 1.961 1.786) 2.652 0.860 ( 0.000 1.786 -8.143) 8.336 0.860 ( 0.000 1.786 8.143) 8.336 1.066 ( -0.000 -0.011 -5.689) 5.689 1.066 ( -0.000 -0.011 5.689) 5.689 1.225 ( -0.000 -1.308 -1.828) 2.248 1.225 ( -0.000 -1.308 1.828) 2.248 1.391 ( -0.000 -1.063 -2.667) 2.871 1.391 ( -0.000 -1.063 2.667) 2.871 1.463 ( 0.000 0.061 -4.218) 4.219 1.463 ( 0.000 0.061 4.218) 4.219 1.565 ( -0.000 -0.056 -3.305) 3.306 1.565 ( -0.000 -0.056 3.305) 3.306 1.750 ( -0.000 -0.151 -2.549) 2.553 1.750 ( -0.000 -0.151 2.549) 2.553 2.234 ( 0.000 0.797 -15.289) 15.310 2.234 ( 0.000 0.797 15.289) 15.310 2.569 ( 0.000 0.023 -0.037) 0.043 2.569 ( 0.000 0.023 0.037) 0.043 2.603 ( 0.000 0.046 -0.981) 0.982 2.603 ( 0.000 0.046 0.981) 0.982 3.005 ( 0.000 0.100 -1.272) 1.276 3.005 ( 0.000 0.100 1.272) 1.276 3.580 ( 0.000 0.227 -2.489) 2.500 3.580 ( 0.000 0.227 2.489) 2.500 3.645 ( 0.000 0.043 -0.649) 0.651 3.645 ( 0.000 0.043 0.649) 0.651 3.763 ( 0.000 0.043 -0.564) 0.566 3.763 ( 0.000 0.043 0.564) 0.566 3.825 ( -0.000 -1.162 -8.548) 8.626 3.825 ( -0.000 -1.162 8.548) 8.626 4.488 ( 0.000 0.116 -7.645) 7.646 4.488 ( 0.000 0.116 7.645) 7.646 5.002 ( 0.000 0.388 -1.340) 1.395 5.002 ( 0.000 0.388 1.340) 1.395 =================== 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 3/17424 10.0 32.143 15.503 16.322 0.000 0.000 0.000 3/17424 20.0 12.137 3.948 7.051 0.000 0.000 0.000 3/17424 30.0 7.537 2.223 4.797 0.000 0.000 0.000 3/17424 40.0 5.503 1.556 3.698 0.000 0.000 0.000 3/17424 50.0 4.353 1.204 3.024 0.000 0.000 0.000 3/17424 60.0 3.613 0.985 2.565 0.000 0.000 0.000 3/17424 70.0 3.094 0.835 2.229 0.000 0.000 0.000 3/17424 80.0 2.709 0.727 1.973 0.000 0.000 0.000 3/17424 90.0 2.411 0.643 1.770 0.000 0.000 0.000 3/17424 100.0 2.173 0.578 1.605 0.000 0.000 0.000 3/17424 110.0 1.978 0.524 1.468 0.000 0.000 0.000 3/17424 120.0 1.815 0.480 1.352 0.000 0.000 0.000 3/17424 130.0 1.678 0.443 1.254 0.000 0.000 0.000 3/17424 140.0 1.560 0.411 1.168 0.000 0.000 0.000 3/17424 150.0 1.457 0.384 1.094 0.000 0.000 0.000 3/17424 160.0 1.368 0.360 1.028 0.000 0.000 0.000 3/17424 170.0 1.288 0.338 0.970 0.000 0.000 0.000 3/17424 180.0 1.218 0.320 0.918 0.000 0.000 0.000 3/17424 190.0 1.154 0.303 0.871 0.000 0.000 0.000 3/17424 200.0 1.097 0.288 0.829 0.000 0.000 0.000 3/17424 210.0 1.046 0.274 0.791 0.000 0.000 0.000 3/17424 220.0 0.999 0.262 0.756 0.000 0.000 0.000 3/17424 230.0 0.956 0.250 0.724 0.000 0.000 0.000 3/17424 240.0 0.916 0.240 0.694 0.000 0.000 0.000 3/17424 250.0 0.880 0.230 0.667 0.000 0.000 0.000 3/17424 260.0 0.847 0.221 0.642 0.000 0.000 0.000 3/17424 270.0 0.816 0.213 0.619 0.000 0.000 0.000 3/17424 280.0 0.787 0.206 0.597 0.000 0.000 0.000 3/17424 290.0 0.760 0.198 0.577 0.000 0.000 0.000 3/17424 300.0 0.735 0.192 0.558 0.000 0.000 0.000 3/17424 310.0 0.711 0.186 0.541 0.000 0.000 0.000 3/17424 320.0 0.689 0.180 0.524 0.000 0.000 0.000 3/17424 330.0 0.668 0.174 0.508 0.000 0.000 0.000 3/17424 340.0 0.649 0.169 0.494 0.000 0.000 0.000 3/17424 350.0 0.631 0.165 0.480 0.000 0.000 0.000 3/17424 360.0 0.613 0.160 0.467 0.000 0.000 0.000 3/17424 370.0 0.597 0.156 0.454 0.000 0.000 0.000 3/17424 380.0 0.581 0.152 0.442 0.000 0.000 0.000 3/17424 390.0 0.566 0.148 0.431 0.000 0.000 0.000 3/17424 400.0 0.552 0.144 0.420 0.000 0.000 0.000 3/17424 410.0 0.539 0.141 0.410 0.000 0.000 0.000 3/17424 420.0 0.526 0.137 0.401 0.000 0.000 0.000 3/17424 430.0 0.514 0.134 0.392 0.000 0.000 0.000 3/17424 440.0 0.502 0.131 0.383 0.000 0.000 0.000 3/17424 450.0 0.491 0.128 0.374 0.000 0.000 0.000 3/17424 460.0 0.481 0.125 0.366 0.000 0.000 0.000 3/17424 470.0 0.470 0.123 0.359 0.000 0.000 0.000 3/17424 480.0 0.461 0.120 0.351 0.000 0.000 0.000 3/17424 490.0 0.451 0.118 0.344 0.000 0.000 0.000 3/17424 500.0 0.442 0.115 0.337 0.000 0.000 0.000 3/17424 510.0 0.434 0.113 0.331 0.000 0.000 0.000 3/17424 520.0 0.425 0.111 0.324 0.000 0.000 0.000 3/17424 530.0 0.417 0.109 0.318 0.000 0.000 0.000 3/17424 540.0 0.410 0.107 0.312 0.000 0.000 0.000 3/17424 550.0 0.402 0.105 0.307 0.000 0.000 0.000 3/17424 560.0 0.395 0.103 0.301 0.000 0.000 0.000 3/17424 570.0 0.388 0.101 0.296 0.000 0.000 0.000 3/17424 580.0 0.382 0.099 0.291 0.000 0.000 0.000 3/17424 590.0 0.375 0.098 0.286 0.000 0.000 0.000 3/17424 600.0 0.369 0.096 0.281 0.000 0.000 0.000 3/17424 610.0 0.363 0.095 0.277 0.000 0.000 0.000 3/17424 620.0 0.357 0.093 0.272 0.000 0.000 0.000 3/17424 630.0 0.351 0.092 0.268 0.000 0.000 0.000 3/17424 640.0 0.346 0.090 0.264 0.000 0.000 0.000 3/17424 650.0 0.341 0.089 0.260 0.000 0.000 0.000 3/17424 660.0 0.336 0.087 0.256 0.000 0.000 0.000 3/17424 670.0 0.331 0.086 0.252 0.000 0.000 0.000 3/17424 680.0 0.326 0.085 0.249 0.000 0.000 0.000 3/17424 690.0 0.321 0.084 0.245 0.000 0.000 0.000 3/17424 700.0 0.316 0.082 0.242 0.000 0.000 0.000 3/17424 710.0 0.312 0.081 0.238 0.000 0.000 0.000 3/17424 720.0 0.308 0.080 0.235 0.000 0.000 0.000 3/17424 730.0 0.304 0.079 0.232 0.000 0.000 0.000 3/17424 740.0 0.299 0.078 0.229 0.000 0.000 0.000 3/17424 750.0 0.295 0.077 0.226 0.000 0.000 0.000 3/17424 760.0 0.292 0.076 0.223 0.000 0.000 0.000 3/17424 770.0 0.288 0.075 0.220 0.000 0.000 0.000 3/17424 780.0 0.284 0.074 0.217 0.000 0.000 0.000 3/17424 790.0 0.281 0.073 0.214 0.000 0.000 0.000 3/17424 800.0 0.277 0.072 0.212 0.000 0.000 0.000 3/17424 810.0 0.274 0.071 0.209 0.000 0.000 0.000 3/17424 820.0 0.270 0.070 0.206 0.000 0.000 0.000 3/17424 830.0 0.267 0.069 0.204 0.000 0.000 0.000 3/17424 840.0 0.264 0.069 0.201 0.000 0.000 0.000 3/17424 850.0 0.261 0.068 0.199 0.000 0.000 0.000 3/17424 860.0 0.258 0.067 0.197 0.000 0.000 0.000 3/17424 870.0 0.255 0.066 0.195 0.000 0.000 0.000 3/17424 880.0 0.252 0.066 0.192 0.000 0.000 0.000 3/17424 890.0 0.249 0.065 0.190 0.000 0.000 0.000 3/17424 900.0 0.246 0.064 0.188 0.000 0.000 0.000 3/17424 910.0 0.244 0.063 0.186 0.000 0.000 0.000 3/17424 920.0 0.241 0.063 0.184 0.000 0.000 0.000 3/17424 930.0 0.238 0.062 0.182 0.000 0.000 0.000 3/17424 940.0 0.236 0.061 0.180 0.000 0.000 0.000 3/17424 950.0 0.233 0.061 0.178 0.000 0.000 0.000 3/17424 960.0 0.231 0.060 0.176 0.000 0.000 0.000 3/17424 970.0 0.229 0.059 0.175 0.000 0.000 0.000 3/17424 980.0 0.226 0.059 0.173 0.000 0.000 0.000 3/17424 990.0 0.224 0.058 0.171 0.000 0.000 0.000 3/17424 1000.0 0.222 0.058 0.169 0.000 0.000 0.000 3/17424 Thermal conductivity related properties were written into "kappa-m11114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|