----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:33:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.319058979999999 -5.676256985000000 0.000000000000000 b 5.319058979999999 5.676256985000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.691630720000000 Atomic positions (fractional): *1 S 0.92750044042991 0.07249955957009 0.83879418254617 32.065 2 S 0.07249955957009 0.92750044042991 0.33879418254617 32.065 *3 S 0.59004681717572 0.40995318282428 0.77288537433964 32.065 4 S 0.40995318282428 0.59004681717572 0.27288537433964 32.065 *5 S 0.90774450527930 0.45365873508902 0.15649879152133 32.065 6 S 0.09225549472070 0.54634126491098 0.65649879152133 32.065 7 S 0.54634126491098 0.09225549472070 0.15649879152133 32.065 8 S 0.45365873508902 0.90774450527930 0.65649879152133 32.065 *9 K 0.19981416952816 0.80018583047184 0.97933093237311 39.098 10 K 0.80018583047184 0.19981416952816 0.47933093237311 39.098 *11 K 0.75510619508909 0.68864611027235 0.48858187564627 39.098 12 K 0.24489380491091 0.31135388972765 0.98858187564627 39.098 13 K 0.31135388972765 0.24489380491091 0.48858187564627 39.098 14 K 0.68864611027235 0.75510619508909 0.98858187564627 39.098 *15 Sb 0.25702398954871 0.74297601045129 0.48102817640588 121.760 16 Sb 0.74297601045129 0.25702398954871 0.98102817640588 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.638117959999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.352513970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.691630720000000 Atomic positions (fractional): *1 S 0.50000000000000 0.57249955957009 0.83879418254617 32.065 > 1 2 S 0.50000000000000 0.42750044042991 0.33879418254617 32.065 > 2 *3 S 0.50000000000000 0.90995318282428 0.77288537433964 32.065 > 3 4 S 0.50000000000000 0.09004681717572 0.27288537433964 32.065 > 4 *5 S 0.68070162018416 0.77295711490486 0.15649879152133 32.065 > 5 6 S 0.31929837981584 0.22704288509514 0.65649879152133 32.065 > 6 7 S 0.31929837981584 0.77295711490486 0.15649879152133 32.065 > 7 8 S 0.68070162018416 0.22704288509514 0.65649879152133 32.065 > 8 9 S 0.00000000000000 0.07249955957009 0.83879418254617 32.065 > 1 10 S 0.00000000000000 0.92750044042991 0.33879418254617 32.065 > 2 11 S 0.00000000000000 0.40995318282428 0.77288537433964 32.065 > 3 12 S 0.00000000000000 0.59004681717572 0.27288537433964 32.065 > 4 13 S 0.18070162018416 0.27295711490486 0.15649879152133 32.065 > 5 14 S 0.81929837981584 0.72704288509514 0.65649879152133 32.065 > 6 15 S 0.81929837981584 0.27295711490486 0.15649879152133 32.065 > 7 16 S 0.18070162018416 0.72704288509514 0.65649879152133 32.065 > 8 *17 K 0.50000000000000 0.30018583047184 0.97933093237311 39.098 > 9 18 K 0.50000000000000 0.69981416952816 0.47933093237311 39.098 > 10 *19 K 0.72187615268072 0.96676995759163 0.48858187564627 39.098 > 11 20 K 0.27812384731928 0.03323004240837 0.98858187564627 39.098 > 12 21 K 0.27812384731928 0.96676995759163 0.48858187564627 39.098 > 13 22 K 0.72187615268072 0.03323004240837 0.98858187564627 39.098 > 14 23 K 0.00000000000000 0.80018583047184 0.97933093237311 39.098 > 9 24 K 0.00000000000000 0.19981416952816 0.47933093237311 39.098 > 10 25 K 0.22187615268072 0.46676995759163 0.48858187564627 39.098 > 11 26 K 0.77812384731928 0.53323004240837 0.98858187564627 39.098 > 12 27 K 0.77812384731928 0.46676995759163 0.48858187564627 39.098 > 13 28 K 0.22187615268072 0.53323004240837 0.98858187564627 39.098 > 14 *29 Sb 0.50000000000000 0.24297601045129 0.48102817640588 121.760 > 15 30 Sb 0.50000000000000 0.75702398954871 0.98102817640588 121.760 > 16 31 Sb 0.00000000000000 0.74297601045129 0.48102817640588 121.760 > 15 32 Sb 0.00000000000000 0.25702398954871 0.98102817640588 121.760 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.276235919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.352513970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.383261440000000 Atomic positions (fractional): *1 S 0.25000000000000 0.57249955957009 0.41939709127309 32.065 > 1 2 S 0.75000000000000 0.57249955957009 0.41939709127309 32.065 > 1 3 S 0.25000000000000 0.57249955957009 0.91939709127309 32.065 > 1 4 S 0.75000000000000 0.57249955957009 0.91939709127309 32.065 > 1 5 S 0.25000000000000 0.42750044042991 0.16939709127309 32.065 > 2 6 S 0.75000000000000 0.42750044042991 0.16939709127309 32.065 > 2 7 S 0.25000000000000 0.42750044042991 0.66939709127309 32.065 > 2 8 S 0.75000000000000 0.42750044042991 0.66939709127309 32.065 > 2 *9 S 0.25000000000000 0.90995318282428 0.38644268716982 32.065 > 3 10 S 0.75000000000000 0.90995318282428 0.38644268716982 32.065 > 3 11 S 0.25000000000000 0.90995318282428 0.88644268716982 32.065 > 3 12 S 0.75000000000000 0.90995318282428 0.88644268716982 32.065 > 3 13 S 0.25000000000000 0.09004681717572 0.13644268716982 32.065 > 4 14 S 0.75000000000000 0.09004681717572 0.13644268716982 32.065 > 4 15 S 0.25000000000000 0.09004681717572 0.63644268716982 32.065 > 4 16 S 0.75000000000000 0.09004681717572 0.63644268716982 32.065 > 4 *17 S 0.34035081009208 0.77295711490486 0.07824939576066 32.065 > 5 18 S 0.84035081009208 0.77295711490486 0.07824939576066 32.065 > 5 19 S 0.34035081009208 0.77295711490486 0.57824939576066 32.065 > 5 20 S 0.84035081009208 0.77295711490486 0.57824939576066 32.065 > 5 21 S 0.15964918990792 0.22704288509514 0.32824939576066 32.065 > 6 22 S 0.65964918990792 0.22704288509514 0.32824939576066 32.065 > 6 23 S 0.15964918990792 0.22704288509514 0.82824939576066 32.065 > 6 24 S 0.65964918990792 0.22704288509514 0.82824939576066 32.065 > 6 25 S 0.15964918990792 0.77295711490486 0.07824939576066 32.065 > 7 26 S 0.65964918990792 0.77295711490486 0.07824939576066 32.065 > 7 27 S 0.15964918990792 0.77295711490486 0.57824939576066 32.065 > 7 28 S 0.65964918990792 0.77295711490486 0.57824939576066 32.065 > 7 29 S 0.34035081009208 0.22704288509514 0.32824939576066 32.065 > 8 30 S 0.84035081009208 0.22704288509514 0.32824939576066 32.065 > 8 31 S 0.34035081009208 0.22704288509514 0.82824939576066 32.065 > 8 32 S 0.84035081009208 0.22704288509514 0.82824939576066 32.065 > 8 33 S 0.00000000000000 0.07249955957009 0.41939709127309 32.065 > 1 34 S 0.50000000000000 0.07249955957009 0.41939709127309 32.065 > 1 35 S 0.00000000000000 0.07249955957009 0.91939709127309 32.065 > 1 36 S 0.50000000000000 0.07249955957009 0.91939709127309 32.065 > 1 37 S 0.00000000000000 0.92750044042991 0.16939709127309 32.065 > 2 38 S 0.50000000000000 0.92750044042991 0.16939709127309 32.065 > 2 39 S 0.00000000000000 0.92750044042991 0.66939709127309 32.065 > 2 40 S 0.50000000000000 0.92750044042991 0.66939709127309 32.065 > 2 41 S 0.00000000000000 0.40995318282428 0.38644268716982 32.065 > 3 42 S 0.50000000000000 0.40995318282428 0.38644268716982 32.065 > 3 43 S 0.00000000000000 0.40995318282428 0.88644268716982 32.065 > 3 44 S 0.50000000000000 0.40995318282428 0.88644268716982 32.065 > 3 45 S 0.00000000000000 0.59004681717572 0.13644268716982 32.065 > 4 46 S 0.50000000000000 0.59004681717572 0.13644268716982 32.065 > 4 47 S 0.00000000000000 0.59004681717572 0.63644268716982 32.065 > 4 48 S 0.50000000000000 0.59004681717572 0.63644268716982 32.065 > 4 49 S 0.09035081009208 0.27295711490486 0.07824939576066 32.065 > 5 50 S 0.59035081009208 0.27295711490486 0.07824939576066 32.065 > 5 51 S 0.09035081009208 0.27295711490486 0.57824939576066 32.065 > 5 52 S 0.59035081009208 0.27295711490486 0.57824939576066 32.065 > 5 53 S 0.40964918990792 0.72704288509514 0.32824939576066 32.065 > 6 54 S 0.90964918990792 0.72704288509514 0.32824939576066 32.065 > 6 55 S 0.40964918990792 0.72704288509514 0.82824939576066 32.065 > 6 56 S 0.90964918990792 0.72704288509514 0.82824939576066 32.065 > 6 57 S 0.40964918990792 0.27295711490486 0.07824939576066 32.065 > 7 58 S 0.90964918990792 0.27295711490486 0.07824939576066 32.065 > 7 59 S 0.40964918990792 0.27295711490486 0.57824939576066 32.065 > 7 60 S 0.90964918990792 0.27295711490486 0.57824939576066 32.065 > 7 61 S 0.09035081009208 0.72704288509514 0.32824939576066 32.065 > 8 62 S 0.59035081009208 0.72704288509514 0.32824939576066 32.065 > 8 63 S 0.09035081009208 0.72704288509514 0.82824939576066 32.065 > 8 64 S 0.59035081009208 0.72704288509514 0.82824939576066 32.065 > 8 *65 K 0.25000000000000 0.30018583047184 0.48966546618655 39.098 > 9 66 K 0.75000000000000 0.30018583047184 0.48966546618655 39.098 > 9 67 K 0.25000000000000 0.30018583047184 0.98966546618655 39.098 > 9 68 K 0.75000000000000 0.30018583047184 0.98966546618655 39.098 > 9 69 K 0.25000000000000 0.69981416952816 0.23966546618655 39.098 > 10 70 K 0.75000000000000 0.69981416952816 0.23966546618655 39.098 > 10 71 K 0.25000000000000 0.69981416952816 0.73966546618655 39.098 > 10 72 K 0.75000000000000 0.69981416952816 0.73966546618655 39.098 > 10 *73 K 0.36093807634036 0.96676995759163 0.24429093782313 39.098 > 11 74 K 0.86093807634036 0.96676995759163 0.24429093782313 39.098 > 11 75 K 0.36093807634036 0.96676995759163 0.74429093782314 39.098 > 11 76 K 0.86093807634036 0.96676995759163 0.74429093782314 39.098 > 11 77 K 0.13906192365964 0.03323004240837 0.49429093782313 39.098 > 12 78 K 0.63906192365964 0.03323004240837 0.49429093782313 39.098 > 12 79 K 0.13906192365964 0.03323004240837 0.99429093782314 39.098 > 12 80 K 0.63906192365964 0.03323004240837 0.99429093782314 39.098 > 12 81 K 0.13906192365964 0.96676995759163 0.24429093782313 39.098 > 13 82 K 0.63906192365964 0.96676995759163 0.24429093782313 39.098 > 13 83 K 0.13906192365964 0.96676995759163 0.74429093782314 39.098 > 13 84 K 0.63906192365964 0.96676995759163 0.74429093782314 39.098 > 13 85 K 0.36093807634036 0.03323004240837 0.49429093782313 39.098 > 14 86 K 0.86093807634036 0.03323004240837 0.49429093782313 39.098 > 14 87 K 0.36093807634036 0.03323004240837 0.99429093782314 39.098 > 14 88 K 0.86093807634036 0.03323004240837 0.99429093782314 39.098 > 14 89 K 0.00000000000000 0.80018583047184 0.48966546618655 39.098 > 9 90 K 0.50000000000000 0.80018583047184 0.48966546618655 39.098 > 9 91 K 0.00000000000000 0.80018583047184 0.98966546618655 39.098 > 9 92 K 0.50000000000000 0.80018583047184 0.98966546618655 39.098 > 9 93 K 0.00000000000000 0.19981416952816 0.23966546618655 39.098 > 10 94 K 0.50000000000000 0.19981416952816 0.23966546618655 39.098 > 10 95 K 0.00000000000000 0.19981416952816 0.73966546618655 39.098 > 10 96 K 0.50000000000000 0.19981416952816 0.73966546618655 39.098 > 10 97 K 0.11093807634036 0.46676995759163 0.24429093782313 39.098 > 11 98 K 0.61093807634036 0.46676995759163 0.24429093782313 39.098 > 11 99 K 0.11093807634036 0.46676995759163 0.74429093782314 39.098 > 11 100 K 0.61093807634036 0.46676995759163 0.74429093782314 39.098 > 11 101 K 0.38906192365964 0.53323004240837 0.49429093782313 39.098 > 12 102 K 0.88906192365964 0.53323004240837 0.49429093782313 39.098 > 12 103 K 0.38906192365964 0.53323004240837 0.99429093782314 39.098 > 12 104 K 0.88906192365964 0.53323004240837 0.99429093782314 39.098 > 12 105 K 0.38906192365964 0.46676995759163 0.24429093782313 39.098 > 13 106 K 0.88906192365964 0.46676995759163 0.24429093782313 39.098 > 13 107 K 0.38906192365964 0.46676995759163 0.74429093782314 39.098 > 13 108 K 0.88906192365964 0.46676995759163 0.74429093782314 39.098 > 13 109 K 0.11093807634036 0.53323004240837 0.49429093782313 39.098 > 14 110 K 0.61093807634036 0.53323004240837 0.49429093782313 39.098 > 14 111 K 0.11093807634036 0.53323004240837 0.99429093782314 39.098 > 14 112 K 0.61093807634036 0.53323004240837 0.99429093782314 39.098 > 14 *113 Sb 0.25000000000000 0.24297601045129 0.24051408820294 121.760 > 15 114 Sb 0.75000000000000 0.24297601045129 0.24051408820294 121.760 > 15 115 Sb 0.25000000000000 0.24297601045129 0.74051408820294 121.760 > 15 116 Sb 0.75000000000000 0.24297601045129 0.74051408820294 121.760 > 15 117 Sb 0.25000000000000 0.75702398954871 0.49051408820294 121.760 > 16 118 Sb 0.75000000000000 0.75702398954871 0.49051408820294 121.760 > 16 119 Sb 0.25000000000000 0.75702398954871 0.99051408820294 121.760 > 16 120 Sb 0.75000000000000 0.75702398954871 0.99051408820294 121.760 > 16 121 Sb 0.00000000000000 0.74297601045129 0.24051408820294 121.760 > 15 122 Sb 0.50000000000000 0.74297601045129 0.24051408820294 121.760 > 15 123 Sb 0.00000000000000 0.74297601045129 0.74051408820294 121.760 > 15 124 Sb 0.50000000000000 0.74297601045129 0.74051408820294 121.760 > 15 125 Sb 0.00000000000000 0.25702398954871 0.49051408820294 121.760 > 16 126 Sb 0.50000000000000 0.25702398954871 0.49051408820294 121.760 > 16 127 Sb 0.00000000000000 0.25702398954871 0.99051408820294 121.760 > 16 128 Sb 0.50000000000000 0.25702398954871 0.99051408820294 121.760 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0238176 0.0000000 0.0000000 0.0000000 3.9165135 0.0000000 0.0000000 0.0000000 3.9800063 -------------------------- Born effective charges -------------------------- 1 S -1.4398521 0.0000000 0.0000000 0.0000000 -2.1767130 -0.2619805 0.0000000 -0.3513240 -1.4319743 2 S -1.4398521 0.0000000 0.0000000 0.0000000 -2.1767130 0.2619805 0.0000000 0.3513240 -1.4319743 3 S -1.3408088 0.0000000 0.0000000 0.0000000 -1.6791329 0.4466895 0.0000000 0.4461726 -1.9083436 4 S -1.3408088 0.0000000 0.0000000 0.0000000 -1.6791329 -0.4466895 0.0000000 -0.4461726 -1.9083436 5 S -1.8402975 -0.0878362 -0.3573964 -0.0736396 -1.3019420 -0.0662294 -0.3297868 -0.1369059 -1.5820919 6 S -1.8402975 -0.0878362 0.3573964 -0.0736396 -1.3019420 0.0662294 0.3297868 0.1369059 -1.5820919 7 S -1.8402975 0.0878362 0.3573964 0.0736396 -1.3019420 -0.0662294 0.3297868 -0.1369059 -1.5820919 8 S -1.8402975 0.0878362 -0.3573964 0.0736396 -1.3019420 0.0662294 -0.3297868 0.1369059 -1.5820919 9 K 1.1255379 0.0000000 0.0000000 0.0000000 1.0786175 -0.0982852 0.0000000 0.0678015 1.4214622 10 K 1.1255379 0.0000000 0.0000000 0.0000000 1.0786175 0.0982852 0.0000000 -0.0678015 1.4214622 11 K 1.2141888 -0.2066851 0.0503510 -0.1763446 1.2820452 -0.0032209 -0.0899665 0.0765456 1.1018128 12 K 1.2141888 -0.2066851 -0.0503510 -0.1763446 1.2820452 0.0032209 0.0899665 -0.0765456 1.1018128 13 K 1.2141888 0.2066851 -0.0503510 0.1763446 1.2820452 -0.0032209 0.0899665 0.0765456 1.1018128 14 K 1.2141888 0.2066851 0.0503510 0.1763446 1.2820452 0.0032209 -0.0899665 -0.0765456 1.1018128 15 Sb 2.9073405 0.0000000 0.0000000 0.0000000 2.8170222 -0.0161211 0.0000000 -0.0534652 2.8794139 16 Sb 2.9073405 0.0000000 0.0000000 0.0000000 2.8170222 0.0161211 0.0000000 0.0534652 2.8794139 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 11280/11280 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2408 Number of blocks in projector: 2408 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 312 Use standard eigh solver. Tree of FC basis block matrices: - (2408, 2370), data: False |-- (312, 306), data: True |-- (312, 306), data: True |-- (312, 306), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.788 Solver_block: 200 / 480 - Time: 0.730 Solver_block: 300 / 480 - Time: 0.734 Solver_block: 400 / 480 - Time: 0.735 Solver_block: 480 / 480 - Time: 0.618 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.696 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 11280/11280 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2408 Number of blocks in projector: 2408 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 312 Use standard eigh solver. Tree of FC basis block matrices: - (2408, 2370), data: False |-- (312, 306), data: True |-- (312, 306), data: True |-- (312, 306), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:33:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:33:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.319058979999999 -5.676256985000000 0.000000000000000 b 5.319058979999999 5.676256985000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.691630720000000 Atomic positions (fractional): 1 S 0.92750044042991 0.07249955957009 0.83879418254617 32.065 2 S 0.07249955957009 0.92750044042991 0.33879418254617 32.065 3 S 0.59004681717572 0.40995318282428 0.77288537433964 32.065 4 S 0.40995318282428 0.59004681717572 0.27288537433964 32.065 5 S 0.90774450527930 0.45365873508902 0.15649879152133 32.065 6 S 0.09225549472070 0.54634126491098 0.65649879152133 32.065 7 S 0.54634126491098 0.09225549472070 0.15649879152133 32.065 8 S 0.45365873508902 0.90774450527930 0.65649879152133 32.065 9 K 0.19981416952816 0.80018583047184 0.97933093237311 39.098 10 K 0.80018583047184 0.19981416952816 0.47933093237311 39.098 11 K 0.75510619508909 0.68864611027235 0.48858187564627 39.098 12 K 0.24489380491091 0.31135388972765 0.98858187564627 39.098 13 K 0.31135388972765 0.24489380491091 0.48858187564627 39.098 14 K 0.68864611027235 0.75510619508909 0.98858187564627 39.098 15 Sb 0.25702398954871 0.74297601045129 0.48102817640588 121.760 16 Sb 0.74297601045129 0.25702398954871 0.98102817640588 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.276235919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.352513970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.383261440000000 Atomic positions (fractional): 1 S 0.25000000000000 0.57249955957009 0.41939709127309 32.065 > 1 2 S 0.75000000000000 0.57249955957009 0.41939709127309 32.065 > 1 3 S 0.25000000000000 0.57249955957009 0.91939709127309 32.065 > 1 4 S 0.75000000000000 0.57249955957009 0.91939709127309 32.065 > 1 5 S 0.25000000000000 0.42750044042991 0.16939709127309 32.065 > 5 6 S 0.75000000000000 0.42750044042991 0.16939709127309 32.065 > 5 7 S 0.25000000000000 0.42750044042991 0.66939709127309 32.065 > 5 8 S 0.75000000000000 0.42750044042991 0.66939709127309 32.065 > 5 9 S 0.25000000000000 0.90995318282428 0.38644268716982 32.065 > 9 10 S 0.75000000000000 0.90995318282428 0.38644268716982 32.065 > 9 11 S 0.25000000000000 0.90995318282428 0.88644268716982 32.065 > 9 12 S 0.75000000000000 0.90995318282428 0.88644268716982 32.065 > 9 13 S 0.25000000000000 0.09004681717572 0.13644268716982 32.065 > 13 14 S 0.75000000000000 0.09004681717572 0.13644268716982 32.065 > 13 15 S 0.25000000000000 0.09004681717572 0.63644268716982 32.065 > 13 16 S 0.75000000000000 0.09004681717572 0.63644268716982 32.065 > 13 17 S 0.34035081009208 0.77295711490486 0.07824939576066 32.065 > 17 18 S 0.84035081009208 0.77295711490486 0.07824939576066 32.065 > 17 19 S 0.34035081009208 0.77295711490486 0.57824939576066 32.065 > 17 20 S 0.84035081009208 0.77295711490486 0.57824939576066 32.065 > 17 21 S 0.15964918990792 0.22704288509514 0.32824939576066 32.065 > 21 22 S 0.65964918990792 0.22704288509514 0.32824939576066 32.065 > 21 23 S 0.15964918990792 0.22704288509514 0.82824939576066 32.065 > 21 24 S 0.65964918990792 0.22704288509514 0.82824939576066 32.065 > 21 25 S 0.15964918990792 0.77295711490486 0.07824939576066 32.065 > 25 26 S 0.65964918990792 0.77295711490486 0.07824939576066 32.065 > 25 27 S 0.15964918990792 0.77295711490486 0.57824939576066 32.065 > 25 28 S 0.65964918990792 0.77295711490486 0.57824939576066 32.065 > 25 29 S 0.34035081009208 0.22704288509514 0.32824939576066 32.065 > 29 30 S 0.84035081009208 0.22704288509514 0.32824939576066 32.065 > 29 31 S 0.34035081009208 0.22704288509514 0.82824939576066 32.065 > 29 32 S 0.84035081009208 0.22704288509514 0.82824939576066 32.065 > 29 33 S 0.00000000000000 0.07249955957009 0.41939709127309 32.065 > 1 34 S 0.50000000000000 0.07249955957009 0.41939709127309 32.065 > 1 35 S 0.00000000000000 0.07249955957009 0.91939709127309 32.065 > 1 36 S 0.50000000000000 0.07249955957009 0.91939709127309 32.065 > 1 37 S 0.00000000000000 0.92750044042991 0.16939709127309 32.065 > 5 38 S 0.50000000000000 0.92750044042991 0.16939709127309 32.065 > 5 39 S 0.00000000000000 0.92750044042991 0.66939709127309 32.065 > 5 40 S 0.50000000000000 0.92750044042991 0.66939709127309 32.065 > 5 41 S 0.00000000000000 0.40995318282428 0.38644268716982 32.065 > 9 42 S 0.50000000000000 0.40995318282428 0.38644268716982 32.065 > 9 43 S 0.00000000000000 0.40995318282428 0.88644268716982 32.065 > 9 44 S 0.50000000000000 0.40995318282428 0.88644268716982 32.065 > 9 45 S 0.00000000000000 0.59004681717572 0.13644268716982 32.065 > 13 46 S 0.50000000000000 0.59004681717572 0.13644268716982 32.065 > 13 47 S 0.00000000000000 0.59004681717572 0.63644268716982 32.065 > 13 48 S 0.50000000000000 0.59004681717572 0.63644268716982 32.065 > 13 49 S 0.09035081009208 0.27295711490486 0.07824939576066 32.065 > 17 50 S 0.59035081009208 0.27295711490486 0.07824939576066 32.065 > 17 51 S 0.09035081009208 0.27295711490486 0.57824939576066 32.065 > 17 52 S 0.59035081009208 0.27295711490486 0.57824939576066 32.065 > 17 53 S 0.40964918990792 0.72704288509514 0.32824939576066 32.065 > 21 54 S 0.90964918990792 0.72704288509514 0.32824939576066 32.065 > 21 55 S 0.40964918990792 0.72704288509514 0.82824939576066 32.065 > 21 56 S 0.90964918990792 0.72704288509514 0.82824939576066 32.065 > 21 57 S 0.40964918990792 0.27295711490486 0.07824939576066 32.065 > 25 58 S 0.90964918990792 0.27295711490486 0.07824939576066 32.065 > 25 59 S 0.40964918990792 0.27295711490486 0.57824939576066 32.065 > 25 60 S 0.90964918990792 0.27295711490486 0.57824939576066 32.065 > 25 61 S 0.09035081009208 0.72704288509514 0.32824939576066 32.065 > 29 62 S 0.59035081009208 0.72704288509514 0.32824939576066 32.065 > 29 63 S 0.09035081009208 0.72704288509514 0.82824939576066 32.065 > 29 64 S 0.59035081009208 0.72704288509514 0.82824939576066 32.065 > 29 65 K 0.25000000000000 0.30018583047184 0.48966546618655 39.098 > 65 66 K 0.75000000000000 0.30018583047184 0.48966546618655 39.098 > 65 67 K 0.25000000000000 0.30018583047184 0.98966546618655 39.098 > 65 68 K 0.75000000000000 0.30018583047184 0.98966546618655 39.098 > 65 69 K 0.25000000000000 0.69981416952816 0.23966546618655 39.098 > 69 70 K 0.75000000000000 0.69981416952816 0.23966546618655 39.098 > 69 71 K 0.25000000000000 0.69981416952816 0.73966546618655 39.098 > 69 72 K 0.75000000000000 0.69981416952816 0.73966546618655 39.098 > 69 73 K 0.36093807634036 0.96676995759163 0.24429093782313 39.098 > 73 74 K 0.86093807634036 0.96676995759163 0.24429093782313 39.098 > 73 75 K 0.36093807634036 0.96676995759163 0.74429093782314 39.098 > 73 76 K 0.86093807634036 0.96676995759163 0.74429093782314 39.098 > 73 77 K 0.13906192365964 0.03323004240837 0.49429093782313 39.098 > 77 78 K 0.63906192365964 0.03323004240837 0.49429093782313 39.098 > 77 79 K 0.13906192365964 0.03323004240837 0.99429093782314 39.098 > 77 80 K 0.63906192365964 0.03323004240837 0.99429093782314 39.098 > 77 81 K 0.13906192365964 0.96676995759163 0.24429093782313 39.098 > 81 82 K 0.63906192365964 0.96676995759163 0.24429093782313 39.098 > 81 83 K 0.13906192365964 0.96676995759163 0.74429093782314 39.098 > 81 84 K 0.63906192365964 0.96676995759163 0.74429093782314 39.098 > 81 85 K 0.36093807634036 0.03323004240837 0.49429093782313 39.098 > 85 86 K 0.86093807634036 0.03323004240837 0.49429093782313 39.098 > 85 87 K 0.36093807634036 0.03323004240837 0.99429093782314 39.098 > 85 88 K 0.86093807634036 0.03323004240837 0.99429093782314 39.098 > 85 89 K 0.00000000000000 0.80018583047184 0.48966546618655 39.098 > 65 90 K 0.50000000000000 0.80018583047184 0.48966546618655 39.098 > 65 91 K 0.00000000000000 0.80018583047184 0.98966546618655 39.098 > 65 92 K 0.50000000000000 0.80018583047184 0.98966546618655 39.098 > 65 93 K 0.00000000000000 0.19981416952816 0.23966546618655 39.098 > 69 94 K 0.50000000000000 0.19981416952816 0.23966546618655 39.098 > 69 95 K 0.00000000000000 0.19981416952816 0.73966546618655 39.098 > 69 96 K 0.50000000000000 0.19981416952816 0.73966546618655 39.098 > 69 97 K 0.11093807634036 0.46676995759163 0.24429093782313 39.098 > 73 98 K 0.61093807634036 0.46676995759163 0.24429093782313 39.098 > 73 99 K 0.11093807634036 0.46676995759163 0.74429093782314 39.098 > 73 100 K 0.61093807634036 0.46676995759163 0.74429093782314 39.098 > 73 101 K 0.38906192365964 0.53323004240837 0.49429093782313 39.098 > 77 102 K 0.88906192365964 0.53323004240837 0.49429093782313 39.098 > 77 103 K 0.38906192365964 0.53323004240837 0.99429093782314 39.098 > 77 104 K 0.88906192365964 0.53323004240837 0.99429093782314 39.098 > 77 105 K 0.38906192365964 0.46676995759163 0.24429093782313 39.098 > 81 106 K 0.88906192365964 0.46676995759163 0.24429093782313 39.098 > 81 107 K 0.38906192365964 0.46676995759163 0.74429093782314 39.098 > 81 108 K 0.88906192365964 0.46676995759163 0.74429093782314 39.098 > 81 109 K 0.11093807634036 0.53323004240837 0.49429093782313 39.098 > 85 110 K 0.61093807634036 0.53323004240837 0.49429093782313 39.098 > 85 111 K 0.11093807634036 0.53323004240837 0.99429093782314 39.098 > 85 112 K 0.61093807634036 0.53323004240837 0.99429093782314 39.098 > 85 113 Sb 0.25000000000000 0.24297601045129 0.24051408820294 121.760 > 113 114 Sb 0.75000000000000 0.24297601045129 0.24051408820294 121.760 > 113 115 Sb 0.25000000000000 0.24297601045129 0.74051408820294 121.760 > 113 116 Sb 0.75000000000000 0.24297601045129 0.74051408820294 121.760 > 113 117 Sb 0.25000000000000 0.75702398954871 0.49051408820294 121.760 > 117 118 Sb 0.75000000000000 0.75702398954871 0.49051408820294 121.760 > 117 119 Sb 0.25000000000000 0.75702398954871 0.99051408820294 121.760 > 117 120 Sb 0.75000000000000 0.75702398954871 0.99051408820294 121.760 > 117 121 Sb 0.00000000000000 0.74297601045129 0.24051408820294 121.760 > 113 122 Sb 0.50000000000000 0.74297601045129 0.24051408820294 121.760 > 113 123 Sb 0.00000000000000 0.74297601045129 0.74051408820294 121.760 > 113 124 Sb 0.50000000000000 0.74297601045129 0.74051408820294 121.760 > 113 125 Sb 0.00000000000000 0.25702398954871 0.49051408820294 121.760 > 117 126 Sb 0.50000000000000 0.25702398954871 0.49051408820294 121.760 > 117 127 Sb 0.00000000000000 0.25702398954871 0.99051408820294 121.760 > 117 128 Sb 0.50000000000000 0.25702398954871 0.99051408820294 121.760 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0238176 0.0000000 0.0000000 0.0000000 3.9165135 0.0000000 0.0000000 0.0000000 3.9800063 -------------------------- Born effective charges -------------------------- 1 S -1.4398521 0.0000000 0.0000000 0.0000000 -2.1767130 -0.2619805 0.0000000 -0.3513240 -1.4319743 2 S -1.4398521 0.0000000 0.0000000 0.0000000 -2.1767130 0.2619805 0.0000000 0.3513240 -1.4319743 3 S -1.3408088 0.0000000 0.0000000 0.0000000 -1.6791329 0.4466895 0.0000000 0.4461726 -1.9083436 4 S -1.3408088 0.0000000 0.0000000 0.0000000 -1.6791329 -0.4466895 0.0000000 -0.4461726 -1.9083436 5 S -1.8402975 -0.0878362 -0.3573964 -0.0736396 -1.3019420 -0.0662294 -0.3297868 -0.1369059 -1.5820919 6 S -1.8402975 -0.0878362 0.3573964 -0.0736396 -1.3019420 0.0662294 0.3297868 0.1369059 -1.5820919 7 S -1.8402975 0.0878362 0.3573964 0.0736396 -1.3019420 -0.0662294 0.3297868 -0.1369059 -1.5820919 8 S -1.8402975 0.0878362 -0.3573964 0.0736396 -1.3019420 0.0662294 -0.3297868 0.1369059 -1.5820919 9 K 1.1255379 0.0000000 0.0000000 0.0000000 1.0786175 -0.0982852 0.0000000 0.0678015 1.4214622 10 K 1.1255379 0.0000000 0.0000000 0.0000000 1.0786175 0.0982852 0.0000000 -0.0678015 1.4214622 11 K 1.2141888 -0.2066851 0.0503510 -0.1763446 1.2820452 -0.0032209 -0.0899665 0.0765456 1.1018128 12 K 1.2141888 -0.2066851 -0.0503510 -0.1763446 1.2820452 0.0032209 0.0899665 -0.0765456 1.1018128 13 K 1.2141888 0.2066851 -0.0503510 0.1763446 1.2820452 -0.0032209 0.0899665 0.0765456 1.1018128 14 K 1.2141888 0.2066851 0.0503510 0.1763446 1.2820452 0.0032209 -0.0899665 -0.0765456 1.1018128 15 Sb 2.9073405 0.0000000 0.0000000 0.0000000 2.8170222 -0.0161211 0.0000000 -0.0534652 2.8794139 16 Sb 2.9073405 0.0000000 0.0000000 0.0000000 2.8170222 0.0161211 0.0000000 0.0534652 2.8794139 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 2026-01-07 23:33:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:33:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmc2_1 (36) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.319058979999999 -5.676256985000000 0.000000000000000 b 5.319058979999999 5.676256985000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.691630720000000 Atomic positions (fractional): 1 S 0.92750044042991 0.07249955957009 0.83879418254617 32.065 2 S 0.07249955957009 0.92750044042991 0.33879418254617 32.065 3 S 0.59004681717572 0.40995318282428 0.77288537433964 32.065 4 S 0.40995318282428 0.59004681717572 0.27288537433964 32.065 5 S 0.90774450527930 0.45365873508902 0.15649879152133 32.065 6 S 0.09225549472070 0.54634126491098 0.65649879152133 32.065 7 S 0.54634126491098 0.09225549472070 0.15649879152133 32.065 8 S 0.45365873508902 0.90774450527930 0.65649879152133 32.065 9 K 0.19981416952816 0.80018583047184 0.97933093237311 39.098 10 K 0.80018583047184 0.19981416952816 0.47933093237311 39.098 11 K 0.75510619508909 0.68864611027235 0.48858187564627 39.098 12 K 0.24489380491091 0.31135388972765 0.98858187564627 39.098 13 K 0.31135388972765 0.24489380491091 0.48858187564627 39.098 14 K 0.68864611027235 0.75510619508909 0.98858187564627 39.098 15 Sb 0.25702398954871 0.74297601045129 0.48102817640588 121.760 16 Sb 0.74297601045129 0.25702398954871 0.98102817640588 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.276235919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.352513970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.383261440000000 Atomic positions (fractional): 1 S 0.25000000000000 0.57249955957009 0.41939709127309 32.065 > 1 2 S 0.75000000000000 0.57249955957009 0.41939709127309 32.065 > 1 3 S 0.25000000000000 0.57249955957009 0.91939709127309 32.065 > 1 4 S 0.75000000000000 0.57249955957009 0.91939709127309 32.065 > 1 5 S 0.25000000000000 0.42750044042991 0.16939709127309 32.065 > 5 6 S 0.75000000000000 0.42750044042991 0.16939709127309 32.065 > 5 7 S 0.25000000000000 0.42750044042991 0.66939709127309 32.065 > 5 8 S 0.75000000000000 0.42750044042991 0.66939709127309 32.065 > 5 9 S 0.25000000000000 0.90995318282428 0.38644268716982 32.065 > 9 10 S 0.75000000000000 0.90995318282428 0.38644268716982 32.065 > 9 11 S 0.25000000000000 0.90995318282428 0.88644268716982 32.065 > 9 12 S 0.75000000000000 0.90995318282428 0.88644268716982 32.065 > 9 13 S 0.25000000000000 0.09004681717572 0.13644268716982 32.065 > 13 14 S 0.75000000000000 0.09004681717572 0.13644268716982 32.065 > 13 15 S 0.25000000000000 0.09004681717572 0.63644268716982 32.065 > 13 16 S 0.75000000000000 0.09004681717572 0.63644268716982 32.065 > 13 17 S 0.34035081009208 0.77295711490486 0.07824939576066 32.065 > 17 18 S 0.84035081009208 0.77295711490486 0.07824939576066 32.065 > 17 19 S 0.34035081009208 0.77295711490486 0.57824939576066 32.065 > 17 20 S 0.84035081009208 0.77295711490486 0.57824939576066 32.065 > 17 21 S 0.15964918990792 0.22704288509514 0.32824939576066 32.065 > 21 22 S 0.65964918990792 0.22704288509514 0.32824939576066 32.065 > 21 23 S 0.15964918990792 0.22704288509514 0.82824939576066 32.065 > 21 24 S 0.65964918990792 0.22704288509514 0.82824939576066 32.065 > 21 25 S 0.15964918990792 0.77295711490486 0.07824939576066 32.065 > 25 26 S 0.65964918990792 0.77295711490486 0.07824939576066 32.065 > 25 27 S 0.15964918990792 0.77295711490486 0.57824939576066 32.065 > 25 28 S 0.65964918990792 0.77295711490486 0.57824939576066 32.065 > 25 29 S 0.34035081009208 0.22704288509514 0.32824939576066 32.065 > 29 30 S 0.84035081009208 0.22704288509514 0.32824939576066 32.065 > 29 31 S 0.34035081009208 0.22704288509514 0.82824939576066 32.065 > 29 32 S 0.84035081009208 0.22704288509514 0.82824939576066 32.065 > 29 33 S 0.00000000000000 0.07249955957009 0.41939709127309 32.065 > 1 34 S 0.50000000000000 0.07249955957009 0.41939709127309 32.065 > 1 35 S 0.00000000000000 0.07249955957009 0.91939709127309 32.065 > 1 36 S 0.50000000000000 0.07249955957009 0.91939709127309 32.065 > 1 37 S 0.00000000000000 0.92750044042991 0.16939709127309 32.065 > 5 38 S 0.50000000000000 0.92750044042991 0.16939709127309 32.065 > 5 39 S 0.00000000000000 0.92750044042991 0.66939709127309 32.065 > 5 40 S 0.50000000000000 0.92750044042991 0.66939709127309 32.065 > 5 41 S 0.00000000000000 0.40995318282428 0.38644268716982 32.065 > 9 42 S 0.50000000000000 0.40995318282428 0.38644268716982 32.065 > 9 43 S 0.00000000000000 0.40995318282428 0.88644268716982 32.065 > 9 44 S 0.50000000000000 0.40995318282428 0.88644268716982 32.065 > 9 45 S 0.00000000000000 0.59004681717572 0.13644268716982 32.065 > 13 46 S 0.50000000000000 0.59004681717572 0.13644268716982 32.065 > 13 47 S 0.00000000000000 0.59004681717572 0.63644268716982 32.065 > 13 48 S 0.50000000000000 0.59004681717572 0.63644268716982 32.065 > 13 49 S 0.09035081009208 0.27295711490486 0.07824939576066 32.065 > 17 50 S 0.59035081009208 0.27295711490486 0.07824939576066 32.065 > 17 51 S 0.09035081009208 0.27295711490486 0.57824939576066 32.065 > 17 52 S 0.59035081009208 0.27295711490486 0.57824939576066 32.065 > 17 53 S 0.40964918990792 0.72704288509514 0.32824939576066 32.065 > 21 54 S 0.90964918990792 0.72704288509514 0.32824939576066 32.065 > 21 55 S 0.40964918990792 0.72704288509514 0.82824939576066 32.065 > 21 56 S 0.90964918990792 0.72704288509514 0.82824939576066 32.065 > 21 57 S 0.40964918990792 0.27295711490486 0.07824939576066 32.065 > 25 58 S 0.90964918990792 0.27295711490486 0.07824939576066 32.065 > 25 59 S 0.40964918990792 0.27295711490486 0.57824939576066 32.065 > 25 60 S 0.90964918990792 0.27295711490486 0.57824939576066 32.065 > 25 61 S 0.09035081009208 0.72704288509514 0.32824939576066 32.065 > 29 62 S 0.59035081009208 0.72704288509514 0.32824939576066 32.065 > 29 63 S 0.09035081009208 0.72704288509514 0.82824939576066 32.065 > 29 64 S 0.59035081009208 0.72704288509514 0.82824939576066 32.065 > 29 65 K 0.25000000000000 0.30018583047184 0.48966546618655 39.098 > 65 66 K 0.75000000000000 0.30018583047184 0.48966546618655 39.098 > 65 67 K 0.25000000000000 0.30018583047184 0.98966546618655 39.098 > 65 68 K 0.75000000000000 0.30018583047184 0.98966546618655 39.098 > 65 69 K 0.25000000000000 0.69981416952816 0.23966546618655 39.098 > 69 70 K 0.75000000000000 0.69981416952816 0.23966546618655 39.098 > 69 71 K 0.25000000000000 0.69981416952816 0.73966546618655 39.098 > 69 72 K 0.75000000000000 0.69981416952816 0.73966546618655 39.098 > 69 73 K 0.36093807634036 0.96676995759163 0.24429093782313 39.098 > 73 74 K 0.86093807634036 0.96676995759163 0.24429093782313 39.098 > 73 75 K 0.36093807634036 0.96676995759163 0.74429093782314 39.098 > 73 76 K 0.86093807634036 0.96676995759163 0.74429093782314 39.098 > 73 77 K 0.13906192365964 0.03323004240837 0.49429093782313 39.098 > 77 78 K 0.63906192365964 0.03323004240837 0.49429093782313 39.098 > 77 79 K 0.13906192365964 0.03323004240837 0.99429093782314 39.098 > 77 80 K 0.63906192365964 0.03323004240837 0.99429093782314 39.098 > 77 81 K 0.13906192365964 0.96676995759163 0.24429093782313 39.098 > 81 82 K 0.63906192365964 0.96676995759163 0.24429093782313 39.098 > 81 83 K 0.13906192365964 0.96676995759163 0.74429093782314 39.098 > 81 84 K 0.63906192365964 0.96676995759163 0.74429093782314 39.098 > 81 85 K 0.36093807634036 0.03323004240837 0.49429093782313 39.098 > 85 86 K 0.86093807634036 0.03323004240837 0.49429093782313 39.098 > 85 87 K 0.36093807634036 0.03323004240837 0.99429093782314 39.098 > 85 88 K 0.86093807634036 0.03323004240837 0.99429093782314 39.098 > 85 89 K 0.00000000000000 0.80018583047184 0.48966546618655 39.098 > 65 90 K 0.50000000000000 0.80018583047184 0.48966546618655 39.098 > 65 91 K 0.00000000000000 0.80018583047184 0.98966546618655 39.098 > 65 92 K 0.50000000000000 0.80018583047184 0.98966546618655 39.098 > 65 93 K 0.00000000000000 0.19981416952816 0.23966546618655 39.098 > 69 94 K 0.50000000000000 0.19981416952816 0.23966546618655 39.098 > 69 95 K 0.00000000000000 0.19981416952816 0.73966546618655 39.098 > 69 96 K 0.50000000000000 0.19981416952816 0.73966546618655 39.098 > 69 97 K 0.11093807634036 0.46676995759163 0.24429093782313 39.098 > 73 98 K 0.61093807634036 0.46676995759163 0.24429093782313 39.098 > 73 99 K 0.11093807634036 0.46676995759163 0.74429093782314 39.098 > 73 100 K 0.61093807634036 0.46676995759163 0.74429093782314 39.098 > 73 101 K 0.38906192365964 0.53323004240837 0.49429093782313 39.098 > 77 102 K 0.88906192365964 0.53323004240837 0.49429093782313 39.098 > 77 103 K 0.38906192365964 0.53323004240837 0.99429093782314 39.098 > 77 104 K 0.88906192365964 0.53323004240837 0.99429093782314 39.098 > 77 105 K 0.38906192365964 0.46676995759163 0.24429093782313 39.098 > 81 106 K 0.88906192365964 0.46676995759163 0.24429093782313 39.098 > 81 107 K 0.38906192365964 0.46676995759163 0.74429093782314 39.098 > 81 108 K 0.88906192365964 0.46676995759163 0.74429093782314 39.098 > 81 109 K 0.11093807634036 0.53323004240837 0.49429093782313 39.098 > 85 110 K 0.61093807634036 0.53323004240837 0.49429093782313 39.098 > 85 111 K 0.11093807634036 0.53323004240837 0.99429093782314 39.098 > 85 112 K 0.61093807634036 0.53323004240837 0.99429093782314 39.098 > 85 113 Sb 0.25000000000000 0.24297601045129 0.24051408820294 121.760 > 113 114 Sb 0.75000000000000 0.24297601045129 0.24051408820294 121.760 > 113 115 Sb 0.25000000000000 0.24297601045129 0.74051408820294 121.760 > 113 116 Sb 0.75000000000000 0.24297601045129 0.74051408820294 121.760 > 113 117 Sb 0.25000000000000 0.75702398954871 0.49051408820294 121.760 > 117 118 Sb 0.75000000000000 0.75702398954871 0.49051408820294 121.760 > 117 119 Sb 0.25000000000000 0.75702398954871 0.99051408820294 121.760 > 117 120 Sb 0.75000000000000 0.75702398954871 0.99051408820294 121.760 > 117 121 Sb 0.00000000000000 0.74297601045129 0.24051408820294 121.760 > 113 122 Sb 0.50000000000000 0.74297601045129 0.24051408820294 121.760 > 113 123 Sb 0.00000000000000 0.74297601045129 0.74051408820294 121.760 > 113 124 Sb 0.50000000000000 0.74297601045129 0.74051408820294 121.760 > 113 125 Sb 0.00000000000000 0.25702398954871 0.49051408820294 121.760 > 117 126 Sb 0.50000000000000 0.25702398954871 0.49051408820294 121.760 > 117 127 Sb 0.00000000000000 0.25702398954871 0.99051408820294 121.760 > 117 128 Sb 0.50000000000000 0.25702398954871 0.99051408820294 121.760 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0238176 0.0000000 0.0000000 0.0000000 3.9165135 0.0000000 0.0000000 0.0000000 3.9800063 -------------------------- Born effective charges -------------------------- 1 S -1.4398521 0.0000000 0.0000000 0.0000000 -2.1767130 -0.2619805 0.0000000 -0.3513240 -1.4319743 2 S -1.4398521 0.0000000 0.0000000 0.0000000 -2.1767130 0.2619805 0.0000000 0.3513240 -1.4319743 3 S -1.3408088 0.0000000 0.0000000 0.0000000 -1.6791329 0.4466895 0.0000000 0.4461726 -1.9083436 4 S -1.3408088 0.0000000 0.0000000 0.0000000 -1.6791329 -0.4466895 0.0000000 -0.4461726 -1.9083436 5 S -1.8402975 -0.0878362 -0.3573964 -0.0736396 -1.3019420 -0.0662294 -0.3297868 -0.1369059 -1.5820919 6 S -1.8402975 -0.0878362 0.3573964 -0.0736396 -1.3019420 0.0662294 0.3297868 0.1369059 -1.5820919 7 S -1.8402975 0.0878362 0.3573964 0.0736396 -1.3019420 -0.0662294 0.3297868 -0.1369059 -1.5820919 8 S -1.8402975 0.0878362 -0.3573964 0.0736396 -1.3019420 0.0662294 -0.3297868 0.1369059 -1.5820919 9 K 1.1255379 0.0000000 0.0000000 0.0000000 1.0786175 -0.0982852 0.0000000 0.0678015 1.4214622 10 K 1.1255379 0.0000000 0.0000000 0.0000000 1.0786175 0.0982852 0.0000000 -0.0678015 1.4214622 11 K 1.2141888 -0.2066851 0.0503510 -0.1763446 1.2820452 -0.0032209 -0.0899665 0.0765456 1.1018128 12 K 1.2141888 -0.2066851 -0.0503510 -0.1763446 1.2820452 0.0032209 0.0899665 -0.0765456 1.1018128 13 K 1.2141888 0.2066851 -0.0503510 0.1763446 1.2820452 -0.0032209 0.0899665 0.0765456 1.1018128 14 K 1.2141888 0.2066851 0.0503510 0.1763446 1.2820452 0.0032209 -0.0899665 -0.0765456 1.1018128 15 Sb 2.9073405 0.0000000 0.0000000 0.0000000 2.8170222 -0.0161211 0.0000000 -0.0534652 2.8794139 16 Sb 2.9073405 0.0000000 0.0000000 0.0000000 2.8170222 0.0161211 0.0000000 0.0534652 2.8794139 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] 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: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 52 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 0.562 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 -0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 -0.000) 0.000 1.785 ( 0.000 0.000 -0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 -0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.931 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 -0.000) 0.000 4.314 ( 0.000 0.000 -0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 -0.000) 0.000 5.061 ( 0.000 0.000 -0.000) 0.000 5.104 ( 0.000 0.000 -0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 5.554 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 -0.000) 0.000 5.716 ( 0.000 0.000 -0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 10.401 ( 0.000 0.000 -0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.731 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 -0.000) 0.000 10.899 ( 0.000 0.000 -0.000) 0.000 11.003 ( 0.000 0.000 0.000) 0.000 11.080 ( 0.000 0.000 0.000) 0.000 11.178 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 6.369 -12.454 0.000) 13.988 0.379 ( 11.771 -11.108 0.000) 16.185 0.575 ( 17.943 -12.319 0.000) 21.765 0.848 ( 17.512 -13.805 0.000) 22.300 1.415 ( -4.540 2.536 0.000) 5.201 1.488 ( 0.633 -2.377 0.000) 2.460 1.630 ( 0.995 0.188 0.000) 1.013 1.682 ( 1.848 1.182 0.000) 2.194 1.739 ( 2.404 -0.854 0.000) 2.552 1.935 ( 8.974 8.239 0.000) 12.182 2.388 ( -6.003 -0.441 0.000) 6.019 2.482 ( -2.853 -3.879 0.000) 4.815 2.544 ( 3.710 3.155 0.000) 4.870 2.618 ( 6.051 -3.524 0.000) 7.003 2.828 ( -0.493 -7.361 0.000) 7.377 3.014 ( 0.043 4.676 0.000) 4.676 3.309 ( -6.160 0.352 0.000) 6.170 3.337 ( -4.469 -1.491 0.000) 4.711 3.602 ( -1.639 1.257 0.000) 2.065 3.656 ( 1.507 -0.741 0.000) 1.679 3.689 ( 4.003 1.009 0.000) 4.129 3.855 ( -6.542 3.949 0.000) 7.641 3.949 ( 0.497 -2.612 0.000) 2.659 4.040 ( -7.492 8.412 0.000) 11.265 4.076 ( -0.240 2.550 0.000) 2.561 4.093 ( -1.345 0.900 0.000) 1.619 4.171 ( 2.372 -1.049 0.000) 2.594 4.284 ( -0.450 -0.891 0.000) 0.998 4.302 ( 2.193 -0.058 0.000) 2.194 4.417 ( -1.485 0.039 0.000) 1.486 5.036 ( -0.725 1.593 0.000) 1.751 5.087 ( -1.201 -1.386 0.000) 1.834 5.159 ( 2.574 -3.268 0.000) 4.160 5.196 ( 3.908 -5.619 0.000) 6.844 5.506 ( -1.421 1.398 0.000) 1.993 5.587 ( 0.538 -1.214 0.000) 1.328 5.661 ( -0.492 1.523 0.000) 1.601 5.709 ( 1.389 0.980 0.000) 1.700 5.732 ( -0.450 -0.087 0.000) 0.458 6.336 ( -1.548 5.343 0.000) 5.563 10.407 ( -0.208 -0.134 0.000) 0.247 10.437 ( -0.371 -0.040 0.000) 0.373 10.799 ( -3.211 -3.932 0.000) 5.077 10.838 ( -0.461 -3.220 0.000) 3.253 10.999 ( 1.065 1.898 0.000) 2.177 11.063 ( -1.387 0.626 0.000) 1.522 11.182 ( -0.417 -1.189 0.000) 1.260 11.398 ( 1.779 4.674 0.000) 5.001 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 6.036 -9.775 0.000) 11.489 0.677 ( 6.676 -8.868 0.000) 11.100 0.867 ( 8.935 1.571 0.000) 9.072 1.242 ( -6.232 4.673 0.000) 7.789 1.335 ( 13.168 -14.446 0.000) 19.547 1.546 ( 4.126 0.140 0.000) 4.128 1.675 ( 0.302 -3.049 0.000) 3.064 1.734 ( 2.990 -1.206 0.000) 3.224 1.771 ( 0.926 1.261 0.000) 1.564 1.957 ( 1.839 2.091 0.000) 2.785 2.347 ( -2.037 -5.757 0.000) 6.106 2.498 ( 1.875 3.469 0.000) 3.943 2.576 ( 4.150 -2.584 0.000) 4.889 2.776 ( 6.059 -3.654 0.000) 7.076 2.908 ( 1.279 4.308 0.000) 4.494 2.977 ( 1.784 -4.841 0.000) 5.160 3.169 ( -9.285 1.519 0.000) 9.408 3.248 ( -6.747 1.765 0.000) 6.974 3.548 ( -3.581 1.958 0.000) 4.082 3.651 ( -1.848 2.545 0.000) 3.145 3.701 ( -6.055 8.909 0.000) 10.772 3.733 ( 0.958 -0.105 0.000) 0.963 3.746 ( -3.381 2.846 0.000) 4.419 4.000 ( 0.199 -2.371 0.000) 2.380 4.050 ( -0.078 1.224 0.000) 1.227 4.084 ( 0.365 -0.233 0.000) 0.433 4.235 ( 2.841 -1.547 0.000) 3.235 4.310 ( 1.025 -1.023 0.000) 1.448 4.339 ( 2.116 -0.175 0.000) 2.124 4.381 ( -1.958 0.916 0.000) 2.162 4.999 ( -0.944 1.286 0.000) 1.595 5.077 ( -1.376 -0.469 0.000) 1.454 5.261 ( 2.728 -3.704 0.000) 4.600 5.325 ( 2.724 -3.042 0.000) 4.083 5.478 ( -0.524 -0.269 0.000) 0.589 5.595 ( -1.947 2.996 0.000) 3.573 5.604 ( -0.177 -0.032 0.000) 0.180 5.709 ( -0.321 0.393 0.000) 0.508 5.788 ( 4.653 -3.254 0.000) 5.678 6.193 ( -5.135 6.439 0.000) 8.236 10.405 ( 0.067 0.137 0.000) 0.153 10.431 ( -0.405 -0.101 0.000) 0.417 10.817 ( -0.629 -2.456 0.000) 2.536 10.885 ( 0.531 -2.823 0.000) 2.872 10.975 ( 0.979 3.249 0.000) 3.393 11.022 ( -2.012 1.197 0.000) 2.341 11.207 ( -0.149 -2.840 0.000) 2.844 11.345 ( 0.051 4.106 0.000) 4.107 ======================= Grid point 3 (4/52) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 0.000 -0.000 0.000) 0.000 0.791 ( 0.000 -0.000 0.000) 0.000 0.890 ( 0.000 -0.000 0.000) 0.000 1.139 ( 0.000 -0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.599 ( -0.000 -0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 -0.000 0.000) 0.000 1.899 ( 0.000 -0.000 0.000) 0.000 2.445 ( 0.000 -0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.674 ( -0.000 0.000 0.000) 0.000 2.797 ( 0.000 -0.000 0.000) 0.000 2.977 ( -0.000 -0.000 0.000) 0.000 3.007 ( 0.000 -0.000 0.000) 0.000 3.073 ( -0.000 -0.000 0.000) 0.000 3.119 ( 0.000 -0.000 0.000) 0.000 3.469 ( 0.000 -0.000 0.000) 0.000 3.532 ( 0.000 -0.000 0.000) 0.000 3.628 ( 0.000 -0.000 0.000) 0.000 3.735 ( -0.000 -0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 -0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 -0.000 0.000) 0.000 4.281 ( 0.000 -0.000 0.000) 0.000 4.330 ( 0.000 -0.000 0.000) 0.000 4.342 ( 0.000 -0.000 0.000) 0.000 4.363 ( 0.000 -0.000 0.000) 0.000 4.980 ( 0.000 -0.000 0.000) 0.000 5.068 ( 0.000 -0.000 0.000) 0.000 5.321 ( 0.000 -0.000 0.000) 0.000 5.357 ( 0.000 -0.000 0.000) 0.000 5.501 ( 0.000 -0.000 0.000) 0.000 5.526 ( 0.000 -0.000 0.000) 0.000 5.606 ( 0.000 -0.000 0.000) 0.000 5.703 ( 0.000 -0.000 0.000) 0.000 5.907 ( 0.000 -0.000 0.000) 0.000 6.049 ( 0.000 -0.000 0.000) 0.000 10.405 ( 0.000 -0.000 0.000) 0.000 10.429 ( 0.000 -0.000 0.000) 0.000 10.836 ( 0.000 -0.000 0.000) 0.000 10.919 ( 0.000 -0.000 0.000) 0.000 10.956 ( 0.000 -0.000 0.000) 0.000 10.983 ( 0.000 -0.000 0.000) 0.000 11.241 ( 0.000 -0.000 0.000) 0.000 11.302 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/52) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 11.719 -0.000 0.000) 11.719 0.578 ( 21.435 -0.000 0.000) 21.435 0.924 ( 25.455 -0.000 0.000) 25.455 1.041 ( 18.890 -0.000 0.000) 18.890 1.383 ( -4.896 0.000 0.000) 4.896 1.509 ( 6.695 -0.000 0.000) 6.695 1.608 ( -1.681 0.000 0.000) 1.681 1.738 ( 2.013 -0.000 0.000) 2.013 1.759 ( 2.595 -0.000 0.000) 2.595 2.173 ( 3.437 -0.000 0.000) 3.437 2.292 ( -5.736 0.000 0.000) 5.736 2.343 ( -1.426 0.000 0.000) 1.426 2.684 ( 7.118 -0.000 0.000) 7.118 2.684 ( 3.466 -0.000 0.000) 3.466 2.767 ( 4.215 -0.000 0.000) 4.215 3.045 ( -0.473 0.000 0.000) 0.473 3.196 ( -7.553 0.000 0.000) 7.553 3.253 ( -5.264 0.000 0.000) 5.264 3.587 ( -1.841 0.000 0.000) 1.841 3.634 ( -3.122 0.000 0.000) 3.122 3.744 ( -0.838 0.000 0.000) 0.838 3.793 ( -2.173 0.000 0.000) 2.173 3.938 ( 0.326 -0.000 0.000) 0.326 3.984 ( -8.106 0.000 0.000) 8.106 4.080 ( -1.785 0.000 0.000) 1.785 4.119 ( -3.143 0.000 0.000) 3.143 4.170 ( -0.201 0.000 0.000) 0.201 4.197 ( -0.106 0.000 0.000) 0.106 4.333 ( 0.958 -0.000 0.000) 0.958 4.406 ( -0.809 0.000 0.000) 0.809 5.092 ( 2.137 -0.000 0.000) 2.137 5.098 ( 2.567 -0.000 0.000) 2.567 5.158 ( 2.257 -0.000 0.000) 2.257 5.216 ( 5.351 -0.000 0.000) 5.351 5.530 ( -0.976 0.000 0.000) 0.976 5.553 ( 0.195 -0.000 0.000) 0.195 5.659 ( -2.275 0.000 0.000) 2.275 5.719 ( -0.044 0.000 0.000) 0.044 5.735 ( 1.018 -0.000 0.000) 1.018 6.301 ( -7.247 0.000 0.000) 7.247 10.405 ( 0.288 -0.000 0.000) 0.288 10.428 ( -0.681 0.000 0.000) 0.681 10.728 ( -0.119 0.000 0.000) 0.119 10.845 ( 2.124 -0.000 0.000) 2.124 11.038 ( -2.219 0.000 0.000) 2.219 11.043 ( 2.349 -0.000 0.000) 2.349 11.150 ( -2.222 0.000 0.000) 2.222 11.430 ( -1.654 0.000 0.000) 1.654 ======================= Grid point 9 (6/52) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 11.359 -3.451 0.000) 11.872 0.849 ( 14.360 4.375 0.000) 15.011 1.154 ( 11.571 9.517 0.000) 14.982 1.286 ( 1.519 6.611 0.000) 6.784 1.390 ( 12.659 -7.017 0.000) 14.473 1.629 ( 1.059 -2.757 0.000) 2.953 1.629 ( 5.892 -1.943 0.000) 6.204 1.767 ( 3.548 -0.520 0.000) 3.585 1.823 ( 3.285 1.526 0.000) 3.622 2.098 ( 1.312 9.639 0.000) 9.728 2.197 ( -4.655 -3.736 0.000) 5.969 2.480 ( 1.991 -9.808 0.000) 10.008 2.624 ( -0.842 3.629 0.000) 3.725 2.831 ( 4.030 -0.384 0.000) 4.048 2.906 ( 4.035 -5.881 0.000) 7.133 3.012 ( -1.100 1.623 0.000) 1.960 3.094 ( 0.093 3.044 0.000) 3.046 3.169 ( -5.651 0.427 0.000) 5.667 3.501 ( -6.101 1.656 0.000) 6.322 3.586 ( -8.530 -2.228 0.000) 8.816 3.655 ( -4.219 3.131 0.000) 5.254 3.775 ( 0.363 3.438 0.000) 3.457 3.809 ( -0.132 4.096 0.000) 4.098 3.975 ( 1.153 -1.655 0.000) 2.017 4.054 ( -2.243 -0.515 0.000) 2.301 4.071 ( -1.124 -0.436 0.000) 1.206 4.220 ( -1.803 -5.212 0.000) 5.515 4.235 ( 1.589 -2.015 0.000) 2.566 4.326 ( -2.362 -0.880 0.000) 2.521 4.384 ( -0.936 0.959 0.000) 1.340 5.074 ( 3.108 4.947 0.000) 5.842 5.129 ( 4.001 3.159 0.000) 5.098 5.240 ( 2.246 -3.955 0.000) 4.548 5.326 ( 3.341 -2.824 0.000) 4.375 5.493 ( 0.326 1.832 0.000) 1.861 5.583 ( -0.258 -1.938 0.000) 1.955 5.598 ( -2.648 1.951 0.000) 3.289 5.705 ( -0.887 0.642 0.000) 1.095 5.786 ( 2.019 -3.932 0.000) 4.420 6.146 ( -9.182 2.641 0.000) 9.555 10.408 ( -0.038 0.235 0.000) 0.238 10.422 ( -0.239 -0.450 0.000) 0.510 10.753 ( -0.455 -3.297 0.000) 3.328 10.889 ( 2.626 -0.491 0.000) 2.672 10.996 ( -2.071 0.609 0.000) 2.159 11.042 ( 0.041 3.335 0.000) 3.335 11.148 ( -0.794 -3.682 0.000) 3.767 11.380 ( -2.033 2.243 0.000) 3.027 ======================= Grid point 10 (7/52) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 7.092 1.091 0.000) 7.175 0.873 ( 4.721 7.634 0.000) 8.976 1.078 ( 2.863 13.997 0.000) 14.287 1.260 ( 8.563 6.856 0.000) 10.970 1.528 ( -0.886 -1.393 0.000) 1.651 1.695 ( -0.348 4.552 0.000) 4.566 1.742 ( 3.835 -0.646 0.000) 3.889 1.752 ( 1.176 5.060 0.000) 5.194 1.838 ( 3.220 1.283 0.000) 3.466 1.968 ( 1.351 8.021 0.000) 8.134 2.274 ( -2.701 -10.424 0.000) 10.768 2.521 ( -4.023 3.267 0.000) 5.182 2.654 ( 0.010 -6.287 0.000) 6.287 2.774 ( -3.566 5.115 0.000) 6.235 2.902 ( -4.581 3.295 0.000) 5.643 3.065 ( 2.692 -4.335 0.000) 5.103 3.084 ( -1.487 -0.540 0.000) 1.582 3.202 ( 12.764 -0.109 0.000) 12.764 3.412 ( -4.321 -3.954 0.000) 5.857 3.483 ( -3.323 -3.513 0.000) 4.836 3.648 ( 2.428 0.325 0.000) 2.449 3.730 ( 0.626 2.016 0.000) 2.111 3.802 ( 1.681 2.353 0.000) 2.892 4.010 ( -0.379 -1.545 0.000) 1.590 4.030 ( -1.299 -0.527 0.000) 1.401 4.066 ( -1.991 -1.746 0.000) 2.648 4.227 ( -4.165 -1.766 0.000) 4.524 4.280 ( -1.175 -1.953 0.000) 2.279 4.316 ( -1.339 -2.837 0.000) 3.137 4.351 ( -0.937 0.783 0.000) 1.221 5.063 ( 4.440 4.639 0.000) 6.422 5.148 ( 4.869 3.752 0.000) 6.147 5.305 ( -0.011 -1.620 0.000) 1.620 5.360 ( -0.334 0.861 0.000) 0.924 5.506 ( 1.555 -1.026 0.000) 1.862 5.537 ( -0.744 1.699 0.000) 1.855 5.598 ( -0.307 -0.551 0.000) 0.631 5.690 ( -0.861 -0.777 0.000) 1.160 5.863 ( -3.850 -1.347 0.000) 4.078 6.004 ( -2.387 -3.131 0.000) 3.937 10.401 ( -0.337 -0.015 0.000) 0.337 10.429 ( 0.285 -0.281 0.000) 0.400 10.800 ( -0.284 -3.590 0.000) 3.601 10.914 ( -0.035 0.589 0.000) 0.590 10.976 ( -1.773 1.965 0.000) 2.647 10.988 ( 1.242 -0.295 0.000) 1.276 11.207 ( 0.829 -3.535 0.000) 3.631 11.312 ( -2.046 2.289 0.000) 3.070 ======================= Grid point 11 (8/52) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.099 14.024 0.000) 14.024 0.770 ( -5.518 13.146 0.000) 14.257 1.014 ( 11.083 12.569 0.000) 16.757 1.302 ( 3.551 -0.619 0.000) 3.604 1.432 ( -7.466 21.284 0.000) 22.556 1.512 ( 0.793 0.572 0.000) 0.977 1.681 ( -4.791 1.646 0.000) 5.066 1.723 ( -0.982 3.480 0.000) 3.615 1.810 ( 2.758 4.335 0.000) 5.138 1.959 ( -0.464 3.353 0.000) 3.385 2.349 ( -1.452 -5.149 0.000) 5.349 2.428 ( -2.353 -1.089 0.000) 2.593 2.591 ( -1.523 6.776 0.000) 6.945 2.728 ( -4.807 -1.448 0.000) 5.020 2.824 ( 0.266 -1.837 0.000) 1.856 3.046 ( -0.199 4.747 0.000) 4.751 3.215 ( 3.885 -6.324 0.000) 7.422 3.379 ( 8.645 1.369 0.000) 8.753 3.498 ( -0.999 -8.553 0.000) 8.611 3.588 ( 1.798 -12.026 0.000) 12.159 3.663 ( 1.397 2.331 0.000) 2.718 3.753 ( 0.118 1.806 0.000) 1.810 3.799 ( 5.578 -1.530 0.000) 5.784 3.991 ( -3.206 -0.856 0.000) 3.318 4.044 ( 1.025 -1.053 0.000) 1.469 4.069 ( -0.659 -1.852 0.000) 1.966 4.167 ( -5.497 -1.541 0.000) 5.709 4.271 ( -1.669 -0.444 0.000) 1.727 4.294 ( -1.878 0.588 0.000) 1.968 4.382 ( 0.904 -2.657 0.000) 2.806 5.071 ( 4.154 3.765 0.000) 5.607 5.169 ( 4.660 3.700 0.000) 5.950 5.266 ( -2.626 2.989 0.000) 3.978 5.322 ( -2.340 2.323 0.000) 3.297 5.513 ( 1.781 1.014 0.000) 2.049 5.576 ( 1.582 -3.274 0.000) 3.636 5.592 ( -1.241 -0.154 0.000) 1.250 5.696 ( -0.540 -0.948 0.000) 1.091 5.743 ( -5.044 1.441 0.000) 5.245 6.129 ( 1.527 -8.550 0.000) 8.686 10.400 ( -0.138 -0.315 0.000) 0.343 10.436 ( 0.250 -0.120 0.000) 0.277 10.836 ( 0.428 -0.638 0.000) 0.768 10.907 ( -0.925 -0.372 0.000) 0.997 10.924 ( -1.083 -0.248 0.000) 1.111 11.034 ( 1.734 -1.107 0.000) 2.057 11.235 ( -0.571 1.696 0.000) 1.789 11.288 ( -0.127 -2.978 0.000) 2.980 ======================= Grid point 12 (9/52) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 16.582 0.000) 16.582 0.467 ( 0.000 15.618 0.000) 15.618 0.892 ( 0.000 17.147 0.000) 17.147 0.925 ( 0.000 29.938 0.000) 29.938 1.412 ( -0.000 -7.257 0.000) 7.257 1.546 ( 0.000 5.522 0.000) 5.522 1.576 ( -0.000 -1.743 0.000) 1.743 1.677 ( 0.000 2.206 0.000) 2.206 1.749 ( 0.000 4.626 0.000) 4.626 1.875 ( 0.000 4.434 0.000) 4.434 2.423 ( -0.000 -4.453 0.000) 4.453 2.446 ( -0.000 -3.104 0.000) 3.104 2.524 ( 0.000 1.382 0.000) 1.382 2.637 ( 0.000 5.475 0.000) 5.475 2.918 ( -0.000 -7.541 0.000) 7.541 2.945 ( 0.000 7.712 0.000) 7.712 3.326 ( -0.000 -3.511 0.000) 3.511 3.424 ( 0.000 2.142 0.000) 2.142 3.568 ( -0.000 -3.713 0.000) 3.713 3.642 ( 0.000 1.486 0.000) 1.486 3.691 ( 0.000 3.161 0.000) 3.161 3.801 ( -0.000 -10.652 0.000) 10.652 3.955 ( -0.000 -7.689 0.000) 7.689 3.962 ( -0.000 -0.386 0.000) 0.386 4.093 ( -0.000 -2.165 0.000) 2.165 4.100 ( -0.000 -1.537 0.000) 1.537 4.125 ( -0.000 -1.033 0.000) 1.033 4.255 ( -0.000 -1.074 0.000) 1.074 4.276 ( -0.000 -0.116 0.000) 0.116 4.424 ( -0.000 -1.499 0.000) 1.499 5.064 ( 0.000 2.223 0.000) 2.223 5.168 ( 0.000 3.899 0.000) 3.899 5.183 ( 0.000 3.804 0.000) 3.804 5.225 ( 0.000 4.965 0.000) 4.965 5.542 ( -0.000 -0.406 0.000) 0.406 5.562 ( 0.000 0.685 0.000) 0.685 5.647 ( -0.000 -3.698 0.000) 3.698 5.671 ( 0.000 0.687 0.000) 0.687 5.727 ( -0.000 -1.192 0.000) 1.192 6.253 ( -0.000 -6.585 0.000) 6.585 10.405 ( -0.000 -0.419 0.000) 0.419 10.440 ( -0.000 -0.039 0.000) 0.039 10.833 ( 0.000 1.210 0.000) 1.210 10.897 ( -0.000 -0.118 0.000) 0.118 10.955 ( -0.000 -2.990 0.000) 2.990 11.062 ( -0.000 -0.862 0.000) 0.862 11.203 ( 0.000 1.545 0.000) 1.545 11.329 ( -0.000 -2.334 0.000) 2.334 ======================= Grid point 15 (10/52) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 12.603 -0.000 0.000) 12.603 1.072 ( 6.689 -0.000 0.000) 6.689 1.383 ( -0.521 0.000 0.000) 0.521 1.423 ( 10.387 -0.000 0.000) 10.387 1.476 ( 5.914 -0.000 0.000) 5.914 1.645 ( 7.243 -0.000 0.000) 7.243 1.695 ( 3.810 -0.000 0.000) 3.810 1.865 ( 7.811 -0.000 0.000) 7.811 1.933 ( 7.102 -0.000 0.000) 7.102 2.010 ( -6.216 0.000 0.000) 6.216 2.267 ( -4.111 0.000 0.000) 4.111 2.402 ( 6.410 -0.000 0.000) 6.410 2.602 ( -5.048 0.000 0.000) 5.048 2.888 ( -1.871 0.000 0.000) 1.871 2.894 ( 4.700 -0.000 0.000) 4.700 2.973 ( -2.917 0.000 0.000) 2.917 3.092 ( -4.385 0.000 0.000) 4.385 3.224 ( 9.519 -0.000 0.000) 9.519 3.364 ( -13.804 0.000 0.000) 13.804 3.412 ( -7.034 0.000 0.000) 7.034 3.662 ( 2.309 -0.000 0.000) 2.309 3.820 ( -1.369 0.000 0.000) 1.369 3.837 ( 2.796 -0.000 0.000) 2.796 3.981 ( 0.514 -0.000 0.000) 0.514 3.982 ( -3.019 0.000 0.000) 3.019 4.034 ( -2.940 0.000 0.000) 2.940 4.191 ( 1.320 -0.000 0.000) 1.320 4.246 ( 1.552 -0.000 0.000) 1.552 4.251 ( -5.536 0.000 0.000) 5.536 4.374 ( -1.165 0.000 0.000) 1.165 5.189 ( 3.938 -0.000 0.000) 3.938 5.209 ( 3.655 -0.000 0.000) 3.655 5.252 ( 3.146 -0.000 0.000) 3.146 5.357 ( 2.932 -0.000 0.000) 2.932 5.516 ( 0.155 -0.000 0.000) 0.155 5.563 ( 0.413 -0.000 0.000) 0.413 5.573 ( -1.763 0.000 0.000) 1.763 5.690 ( -2.353 0.000 0.000) 2.353 5.767 ( 0.645 -0.000 0.000) 0.645 6.004 ( -10.292 0.000 0.000) 10.292 10.405 ( -0.604 0.000 0.000) 0.604 10.419 ( 0.520 -0.000 0.000) 0.520 10.727 ( 0.087 -0.000 0.000) 0.087 10.937 ( 3.345 -0.000 0.000) 3.345 10.961 ( -2.771 0.000 0.000) 2.771 11.044 ( -3.503 0.000 0.000) 3.503 11.128 ( 2.709 -0.000 0.000) 2.709 11.353 ( -3.057 0.000 0.000) 3.057 ======================= Grid point 16 (11/52) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 8.827 1.374 0.000) 8.933 1.080 ( 4.486 7.935 0.000) 9.115 1.243 ( -3.871 8.636 0.000) 9.464 1.480 ( -1.551 1.036 0.000) 1.865 1.571 ( 10.940 7.381 0.000) 13.197 1.713 ( -0.513 1.347 0.000) 1.442 1.791 ( 2.926 -1.940 0.000) 3.511 1.861 ( 1.280 2.559 0.000) 2.861 1.980 ( 4.869 10.102 0.000) 11.214 2.064 ( -0.137 -3.129 0.000) 3.131 2.156 ( 0.300 2.146 0.000) 2.167 2.491 ( -4.033 2.838 0.000) 4.932 2.534 ( -0.637 -5.536 0.000) 5.573 2.831 ( -1.163 5.719 0.000) 5.836 2.899 ( -1.663 2.153 0.000) 2.721 3.003 ( 1.036 -6.625 0.000) 6.705 3.056 ( -0.564 -1.959 0.000) 2.039 3.220 ( -7.702 -7.032 0.000) 10.429 3.307 ( -1.947 -5.066 0.000) 5.427 3.425 ( 6.915 0.049 0.000) 6.915 3.718 ( 4.718 0.841 0.000) 4.792 3.784 ( 0.555 2.408 0.000) 2.471 3.859 ( 1.344 1.891 0.000) 2.320 3.950 ( -3.384 -0.579 0.000) 3.433 3.998 ( -0.530 -2.187 0.000) 2.250 4.000 ( -1.730 -1.708 0.000) 2.431 4.151 ( -5.021 0.645 0.000) 5.063 4.229 ( -0.047 -1.998 0.000) 1.999 4.282 ( 0.833 -2.110 0.000) 2.268 4.351 ( -0.715 0.987 0.000) 1.219 5.203 ( 4.079 4.186 0.000) 5.845 5.270 ( 3.032 2.501 0.000) 3.930 5.286 ( 0.752 -1.339 0.000) 1.535 5.378 ( 0.480 1.369 0.000) 1.451 5.518 ( 0.827 -0.009 0.000) 0.827 5.548 ( 0.143 1.054 0.000) 1.064 5.585 ( -0.025 -0.701 0.000) 0.702 5.654 ( -1.910 -1.158 0.000) 2.234 5.772 ( -4.826 -0.703 0.000) 4.877 5.902 ( -2.367 -4.696 0.000) 5.259 10.397 ( -0.290 0.105 0.000) 0.308 10.429 ( 0.282 -0.312 0.000) 0.421 10.750 ( 0.161 -2.673 0.000) 2.678 10.913 ( -2.048 0.440 0.000) 2.094 10.969 ( -0.550 1.737 0.000) 1.823 11.009 ( 1.279 -0.546 0.000) 1.391 11.185 ( 1.729 -2.339 0.000) 2.908 11.298 ( -2.562 1.076 0.000) 2.779 ======================= Grid point 17 (12/52) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 11.510 0.000) 11.510 0.944 ( 0.000 16.364 0.000) 16.364 1.208 ( -0.000 -4.776 0.000) 4.776 1.367 ( 0.000 11.722 0.000) 11.722 1.595 ( 0.000 3.930 0.000) 3.930 1.635 ( 0.000 4.568 0.000) 4.568 1.737 ( 0.000 21.778 0.000) 21.778 1.769 ( 0.000 3.745 0.000) 3.745 1.880 ( 0.000 0.270 0.000) 0.270 2.030 ( 0.000 5.243 0.000) 5.243 2.238 ( -0.000 -7.335 0.000) 7.335 2.406 ( 0.000 1.980 0.000) 1.980 2.610 ( -0.000 -6.780 0.000) 6.780 2.699 ( 0.000 8.745 0.000) 8.745 2.850 ( 0.000 3.150 0.000) 3.150 3.085 ( 0.000 0.021 0.000) 0.021 3.135 ( -0.000 -8.188 0.000) 8.188 3.323 ( -0.000 -12.393 0.000) 12.393 3.414 ( -0.000 -11.427 0.000) 11.427 3.483 ( 0.000 1.676 0.000) 1.676 3.728 ( 0.000 3.106 0.000) 3.106 3.778 ( 0.000 1.326 0.000) 1.326 3.864 ( 0.000 1.408 0.000) 1.408 3.900 ( -0.000 -2.565 0.000) 2.565 4.019 ( -0.000 -2.461 0.000) 2.461 4.041 ( -0.000 -2.887 0.000) 2.887 4.091 ( 0.000 0.504 0.000) 0.504 4.253 ( -0.000 -1.420 0.000) 1.420 4.304 ( 0.000 1.580 0.000) 1.580 4.346 ( -0.000 -2.452 0.000) 2.452 5.177 ( 0.000 4.729 0.000) 4.729 5.263 ( 0.000 1.233 0.000) 1.233 5.278 ( 0.000 3.037 0.000) 3.037 5.343 ( 0.000 3.197 0.000) 3.197 5.535 ( -0.000 -0.417 0.000) 0.417 5.551 ( -0.000 -1.403 0.000) 1.403 5.578 ( 0.000 0.276 0.000) 0.276 5.673 ( -0.000 -2.314 0.000) 2.314 5.706 ( 0.000 1.208 0.000) 1.208 6.009 ( -0.000 -8.966 0.000) 8.966 10.395 ( -0.000 -0.155 0.000) 0.155 10.435 ( -0.000 -0.255 0.000) 0.255 10.802 ( -0.000 -3.770 0.000) 3.770 10.894 ( -0.000 -0.065 0.000) 0.065 10.926 ( 0.000 2.135 0.000) 2.135 11.038 ( -0.000 -0.801 0.000) 0.801 11.242 ( -0.000 -3.148 0.000) 3.148 11.254 ( 0.000 1.625 0.000) 1.625 ======================= Grid point 23 (13/52) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 -0.000 0.000) 0.000 1.171 ( -0.000 -0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.457 ( -0.000 -0.000 0.000) 0.000 1.722 ( -0.000 -0.000 0.000) 0.000 1.749 ( -0.000 -0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.909 ( -0.000 -0.000 0.000) 0.000 1.984 ( -0.000 -0.000 0.000) 0.000 2.151 ( -0.000 -0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.474 ( -0.000 -0.000 0.000) 0.000 2.511 ( -0.000 -0.000 0.000) 0.000 2.885 ( -0.000 -0.000 0.000) 0.000 2.895 ( -0.000 -0.000 0.000) 0.000 2.953 ( -0.000 -0.000 0.000) 0.000 3.012 ( -0.000 -0.000 0.000) 0.000 3.079 ( -0.000 -0.000 0.000) 0.000 3.229 ( -0.000 -0.000 0.000) 0.000 3.503 ( -0.000 -0.000 0.000) 0.000 3.785 ( -0.000 -0.000 0.000) 0.000 3.788 ( -0.000 -0.000 0.000) 0.000 3.896 ( -0.000 -0.000 0.000) 0.000 3.915 ( -0.000 -0.000 0.000) 0.000 3.964 ( -0.000 -0.000 0.000) 0.000 3.977 ( -0.000 -0.000 0.000) 0.000 4.109 ( -0.000 -0.000 0.000) 0.000 4.216 ( -0.000 -0.000 0.000) 0.000 4.272 ( -0.000 -0.000 0.000) 0.000 4.354 ( -0.000 -0.000 0.000) 0.000 5.277 ( -0.000 -0.000 0.000) 0.000 5.288 ( 0.000 0.000 0.000) 0.000 5.301 ( -0.000 -0.000 0.000) 0.000 5.396 ( -0.000 -0.000 0.000) 0.000 5.525 ( -0.000 -0.000 0.000) 0.000 5.578 ( -0.000 -0.000 0.000) 0.000 5.580 ( -0.000 -0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.723 ( -0.000 -0.000 0.000) 0.000 5.837 ( -0.000 -0.000 0.000) 0.000 10.395 ( -0.000 -0.000 0.000) 0.000 10.429 ( -0.000 -0.000 0.000) 0.000 10.731 ( -0.000 -0.000 0.000) 0.000 10.893 ( -0.000 -0.000 0.000) 0.000 10.993 ( -0.000 -0.000 0.000) 0.000 11.006 ( -0.000 -0.000 0.000) 0.000 11.184 ( -0.000 -0.000 0.000) 0.000 11.281 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 39 (14/52) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.124 ( 0.000 0.000 8.435) 8.435 0.302 ( 0.000 0.000 15.800) 15.800 0.563 ( 0.000 0.000 0.133) 0.133 0.702 ( 0.000 0.000 36.525) 36.525 1.365 ( 0.000 0.000 -4.917) 4.917 1.590 ( 0.000 0.000 4.077) 4.077 1.596 ( 0.000 0.000 -5.690) 5.690 1.613 ( 0.000 0.000 -4.857) 4.857 1.786 ( 0.000 0.000 2.151) 2.151 1.815 ( 0.000 0.000 5.907) 5.907 2.363 ( 0.000 0.000 -2.018) 2.018 2.517 ( 0.000 0.000 -0.413) 0.413 2.577 ( 0.000 0.000 7.239) 7.239 2.625 ( 0.000 0.000 4.554) 4.554 2.803 ( 0.000 0.000 3.566) 3.566 3.039 ( 0.000 0.000 -1.047) 1.047 3.308 ( 0.000 0.000 -6.797) 6.797 3.326 ( 0.000 0.000 -3.770) 3.770 3.616 ( 0.000 0.000 -0.274) 0.274 3.625 ( 0.000 0.000 -0.079) 0.079 3.707 ( 0.000 0.000 -4.601) 4.601 3.881 ( 0.000 0.000 -2.136) 2.136 3.950 ( 0.000 0.000 2.052) 2.052 4.054 ( 0.000 0.000 -5.478) 5.478 4.125 ( 0.000 0.000 0.718) 0.718 4.130 ( 0.000 0.000 0.996) 0.996 4.174 ( 0.000 0.000 -0.127) 0.127 4.265 ( 0.000 0.000 -0.890) 0.890 4.318 ( 0.000 0.000 0.766) 0.766 4.399 ( 0.000 0.000 -1.023) 1.023 5.097 ( 0.000 0.000 -0.708) 0.708 5.108 ( 0.000 0.000 4.111) 4.111 5.117 ( 0.000 0.000 -0.636) 0.636 5.117 ( 0.000 0.000 3.844) 3.844 5.549 ( 0.000 0.000 -0.056) 0.056 5.559 ( 0.000 0.000 0.541) 0.541 5.649 ( 0.000 0.000 -1.610) 1.610 5.692 ( 0.000 0.000 -2.123) 2.123 5.760 ( 0.000 0.000 2.103) 2.103 6.349 ( 0.000 0.000 -4.032) 4.032 10.403 ( 0.000 0.000 0.137) 0.137 10.443 ( 0.000 0.000 -0.292) 0.292 10.737 ( 0.000 0.000 0.718) 0.718 10.909 ( 0.000 0.000 1.130) 1.130 10.971 ( 0.000 0.000 -1.882) 1.882 11.104 ( 0.000 0.000 2.530) 2.530 11.161 ( 0.000 0.000 -1.838) 1.838 11.419 ( 0.000 0.000 -1.339) 1.339 ======================= Grid point 40 (15/52) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 13.020 -6.934 4.278) 15.360 0.521 ( 9.427 -11.288 10.476) 18.057 0.753 ( 8.883 -4.789 15.118) 18.177 0.919 ( 15.258 -14.695 12.759) 24.729 1.410 ( -1.274 -1.651 -2.506) 3.260 1.476 ( -2.680 0.058 -0.809) 2.800 1.597 ( 1.082 2.630 -1.618) 3.272 1.706 ( 2.527 -2.546 0.037) 3.587 1.779 ( 1.872 -2.192 3.979) 4.913 1.924 ( 8.906 3.534 1.548) 9.705 2.346 ( -2.059 0.622 -3.015) 3.704 2.496 ( -0.274 2.056 0.187) 2.083 2.562 ( -1.989 -1.622 2.527) 3.602 2.676 ( 4.336 -1.896 5.794) 7.481 2.854 ( 0.722 -5.802 2.742) 6.458 3.006 ( 0.178 4.268 -0.646) 4.320 3.271 ( -4.573 -0.198 -5.103) 6.855 3.286 ( -3.898 -0.504 -3.505) 5.266 3.603 ( -1.558 2.144 -0.792) 2.766 3.653 ( -0.066 0.441 -3.004) 3.037 3.670 ( 2.198 0.470 -0.559) 2.316 3.839 ( -4.563 3.088 -1.650) 5.751 3.945 ( 1.038 1.751 -0.851) 2.207 4.024 ( -5.195 2.257 -3.213) 6.512 4.063 ( -1.893 3.128 -1.254) 3.865 4.099 ( -3.611 0.796 1.504) 3.991 4.190 ( 3.134 -0.091 1.694) 3.564 4.280 ( -0.560 -0.633 0.308) 0.899 4.293 ( 2.574 -0.076 -0.634) 2.652 4.406 ( -1.321 -0.751 -0.340) 1.558 5.078 ( -1.884 1.231 3.495) 4.156 5.104 ( -0.355 -0.910 2.090) 2.307 5.160 ( 2.307 -2.957 0.496) 3.783 5.190 ( 4.050 -5.298 -0.376) 6.679 5.526 ( -1.313 1.385 1.384) 2.358 5.583 ( 0.815 -1.025 -0.253) 1.334 5.645 ( -0.419 0.799 -1.657) 1.887 5.695 ( 0.852 1.077 -1.557) 2.076 5.741 ( -0.325 0.530 1.193) 1.345 6.303 ( -2.397 4.093 -3.811) 6.085 10.404 ( -0.015 -0.039 -0.102) 0.110 10.436 ( -0.341 0.294 -0.162) 0.479 10.769 ( -0.192 -3.217 -0.896) 3.345 10.873 ( -2.385 -1.278 1.843) 3.274 10.985 ( 1.561 1.425 -1.487) 2.584 11.076 ( -2.312 0.849 1.187) 2.734 11.173 ( 0.395 -1.116 -0.729) 1.390 11.395 ( 0.504 3.513 -0.771) 3.632 ======================= Grid point 41 (16/52) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 7.726 -7.862 3.942) 11.706 0.756 ( 5.896 -5.591 14.193) 16.354 0.945 ( 6.503 -0.441 9.478) 11.503 1.278 ( -4.824 2.936 3.495) 6.641 1.387 ( 11.123 -13.332 4.808) 18.016 1.514 ( 3.582 0.711 -2.645) 4.509 1.624 ( 1.249 -2.846 -3.181) 4.447 1.778 ( 2.050 -2.917 3.444) 4.957 1.852 ( 2.001 0.225 6.770) 7.064 1.977 ( 2.443 2.214 2.743) 4.289 2.316 ( -0.450 -3.357 -2.854) 4.430 2.484 ( 1.979 3.563 -2.720) 4.900 2.581 ( 1.323 -4.102 1.478) 4.557 2.788 ( 3.593 -2.763 1.673) 4.831 2.901 ( 1.684 4.677 -0.897) 5.051 3.007 ( 2.591 -4.946 2.985) 6.331 3.148 ( -8.044 2.164 -2.143) 8.601 3.233 ( -4.685 0.253 -1.860) 5.047 3.519 ( -3.818 3.075 -3.217) 5.864 3.588 ( -4.253 4.480 -7.169) 9.463 3.681 ( -1.823 2.966 -0.399) 3.505 3.741 ( -0.309 2.862 1.644) 3.315 3.782 ( -4.385 3.193 1.609) 5.657 3.989 ( 1.964 0.134 -1.218) 2.315 4.043 ( 0.106 0.348 -1.314) 1.363 4.076 ( -2.564 -2.170 -0.061) 3.360 4.246 ( 3.767 -0.007 0.195) 3.772 4.301 ( 0.394 -1.252 -0.383) 1.367 4.333 ( 1.563 -0.590 -0.424) 1.723 4.380 ( -1.810 0.327 0.438) 1.891 5.037 ( -1.096 0.947 3.769) 4.038 5.105 ( -0.687 -0.314 2.751) 2.853 5.254 ( 2.578 -3.490 -0.475) 4.365 5.321 ( 2.874 -3.349 -0.445) 4.436 5.495 ( -0.584 0.147 1.607) 1.716 5.583 ( -1.232 1.724 -0.335) 2.146 5.616 ( -0.664 0.569 0.056) 0.876 5.670 ( -0.455 1.193 -2.610) 2.906 5.793 ( 4.117 -3.223 -0.494) 5.252 6.162 ( -5.411 6.172 -3.420) 8.892 10.403 ( 0.074 0.170 -0.181) 0.259 10.428 ( -0.380 0.079 -0.368) 0.535 10.810 ( 0.022 -2.467 -0.608) 2.541 10.883 ( -0.003 -2.184 0.047) 2.184 10.974 ( 1.185 2.846 -0.460) 3.118 11.020 ( -2.651 1.105 0.050) 2.873 11.207 ( 0.360 -2.727 -0.054) 2.752 11.340 ( -0.326 3.945 -0.690) 4.018 ======================= Grid point 42 (17/52) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 -0.000 7.228) 7.228 0.876 ( 0.000 0.000 7.976) 7.976 0.957 ( 0.000 -0.000 10.564) 10.564 1.191 ( 0.000 -0.000 5.554) 5.554 1.560 ( 0.000 0.000 -2.076) 2.076 1.570 ( -0.000 -0.000 -4.062) 4.062 1.728 ( -0.000 0.000 4.514) 4.514 1.809 ( 0.000 -0.000 6.156) 6.156 1.862 ( -0.000 0.000 6.454) 6.454 1.907 ( 0.000 -0.000 1.189) 1.189 2.426 ( 0.000 0.000 -4.463) 4.463 2.436 ( 0.000 -0.000 -2.007) 2.007 2.668 ( 0.000 0.000 0.651) 0.651 2.781 ( 0.000 -0.000 -1.665) 1.665 2.972 ( 0.000 -0.000 -2.983) 2.983 2.990 ( 0.000 -0.000 1.096) 1.096 3.096 ( 0.000 -0.000 2.218) 2.218 3.161 ( 0.000 -0.000 2.769) 2.769 3.439 ( 0.000 -0.000 -3.782) 3.782 3.480 ( 0.000 -0.000 -5.858) 5.858 3.623 ( 0.000 -0.000 0.076) 0.076 3.737 ( 0.000 -0.000 0.408) 0.408 3.754 ( 0.000 0.000 0.847) 0.847 4.014 ( 0.000 -0.000 -1.818) 1.818 4.035 ( -0.000 -0.000 -0.121) 0.121 4.073 ( 0.000 -0.000 -0.839) 0.839 4.289 ( 0.000 -0.000 -0.974) 0.974 4.314 ( -0.000 0.000 -2.461) 2.461 4.336 ( 0.000 -0.000 1.911) 1.911 4.369 ( -0.000 -0.000 0.441) 0.441 5.021 ( 0.000 -0.000 4.205) 4.205 5.100 ( 0.000 -0.000 2.983) 2.983 5.309 ( 0.000 -0.000 -0.993) 0.993 5.360 ( 0.000 -0.000 0.295) 0.295 5.510 ( 0.000 -0.000 0.964) 0.964 5.530 ( 0.000 -0.000 0.489) 0.489 5.608 ( 0.000 -0.000 0.111) 0.111 5.661 ( -0.000 -0.000 -3.473) 3.473 5.916 ( 0.000 -0.000 0.018) 0.018 6.007 ( -0.000 -0.000 -4.292) 4.292 10.402 ( 0.000 -0.000 -0.220) 0.220 10.424 ( 0.000 -0.000 -0.473) 0.473 10.832 ( 0.000 -0.000 -0.373) 0.373 10.912 ( 0.000 -0.000 -1.028) 1.028 10.953 ( 0.000 -0.000 -0.070) 0.070 10.982 ( 0.000 -0.000 0.176) 0.176 11.249 ( 0.000 -0.000 0.600) 0.600 11.289 ( 0.000 0.000 -1.251) 1.251 ======================= Grid point 47 (18/52) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 9.894 -0.000 17.234) 19.872 0.640 ( 19.674 -0.000 6.274) 20.650 1.016 ( 19.046 -0.000 11.766) 22.387 1.062 ( 19.129 -0.000 2.023) 19.235 1.398 ( -3.800 0.000 1.352) 4.033 1.483 ( 7.979 -0.000 -3.232) 8.608 1.615 ( -0.947 0.000 0.517) 1.079 1.755 ( 3.178 -0.000 1.907) 3.707 1.770 ( 1.709 -0.000 1.456) 2.245 2.113 ( 7.091 -0.000 -2.181) 7.419 2.319 ( -1.987 0.000 -2.404) 3.119 2.391 ( -6.517 0.000 7.627) 10.032 2.599 ( 1.891 -0.000 -6.133) 6.418 2.745 ( 5.926 -0.000 6.124) 8.522 2.837 ( 3.591 -0.000 3.887) 5.292 3.029 ( -1.188 0.000 -1.151) 1.654 3.201 ( -5.433 0.000 0.282) 5.440 3.204 ( -3.921 0.000 -4.666) 6.095 3.592 ( -3.734 0.000 -1.892) 4.186 3.613 ( -2.893 0.000 -2.602) 3.890 3.714 ( 0.299 -0.000 -1.861) 1.884 3.785 ( -4.156 0.000 -0.631) 4.203 3.945 ( -0.678 0.000 0.631) 0.926 3.966 ( -9.123 0.000 -1.113) 9.191 3.999 ( -1.884 0.000 -7.874) 8.097 4.124 ( -2.491 0.000 0.481) 2.537 4.166 ( -2.245 0.000 -0.070) 2.247 4.251 ( 3.078 -0.000 4.672) 5.594 4.323 ( 0.977 -0.000 -1.048) 1.433 4.415 ( 0.773 -0.000 0.930) 1.209 5.099 ( 1.487 -0.000 1.358) 2.014 5.125 ( 2.062 -0.000 2.013) 2.882 5.168 ( 2.255 -0.000 1.517) 2.717 5.213 ( 5.445 -0.000 -0.259) 5.451 5.538 ( -0.913 0.000 0.944) 1.314 5.565 ( 0.116 -0.000 0.720) 0.730 5.641 ( -1.633 0.000 -1.923) 2.522 5.718 ( 1.068 -0.000 -1.776) 2.073 5.726 ( -1.106 0.000 0.940) 1.452 6.260 ( -6.762 0.000 -4.323) 8.026 10.406 ( 0.252 -0.000 0.080) 0.265 10.431 ( -0.669 0.000 0.146) 0.685 10.737 ( 0.011 -0.000 0.941) 0.941 10.852 ( 0.876 -0.000 0.687) 1.113 11.028 ( 2.345 -0.000 -1.628) 2.855 11.040 ( -2.941 0.000 -0.121) 2.944 11.155 ( -1.450 0.000 0.734) 1.625 11.413 ( -1.555 0.000 -1.706) 2.309 ======================= Grid point 48 (19/52) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 9.396 -0.889 15.938) 18.523 0.913 ( 14.660 3.340 7.250) 16.693 1.187 ( 11.316 8.786 3.849) 14.834 1.318 ( 1.606 5.600 3.387) 6.739 1.420 ( 10.782 -6.631 3.003) 13.009 1.613 ( 4.368 -0.299 -0.701) 4.434 1.632 ( 5.933 -0.728 -0.653) 6.013 1.776 ( 2.719 -1.359 1.968) 3.622 1.875 ( 3.268 -2.676 4.623) 6.262 2.109 ( 2.111 8.949 0.931) 9.242 2.214 ( -5.345 -2.189 1.831) 6.059 2.474 ( 1.748 -8.595 -0.235) 8.774 2.573 ( -1.336 1.922 -5.033) 5.551 2.833 ( 3.114 1.310 1.058) 3.540 2.923 ( 0.727 -3.889 -0.152) 3.960 3.015 ( 1.457 -0.377 1.567) 2.173 3.103 ( -0.631 3.411 0.127) 3.471 3.163 ( -3.710 -0.575 -0.437) 3.779 3.485 ( -5.796 2.139 -2.503) 6.665 3.553 ( -6.608 0.391 -4.723) 8.132 3.670 ( -4.441 1.971 1.389) 5.054 3.722 ( -2.871 1.497 -3.602) 4.843 3.787 ( -2.320 1.756 -1.658) 3.348 3.968 ( -0.451 -2.280 -1.522) 2.778 3.988 ( -2.207 -1.975 -4.610) 5.479 4.080 ( -0.084 0.647 0.409) 0.770 4.203 ( -1.088 -3.644 -0.813) 3.889 4.296 ( 1.608 -0.083 3.395) 3.758 4.326 ( -0.704 -1.311 1.014) 1.801 4.414 ( 0.759 1.531 2.453) 2.990 5.090 ( 2.498 3.839 1.770) 4.910 5.150 ( 3.168 2.473 2.012) 4.495 5.240 ( 2.359 -3.406 0.148) 4.146 5.321 ( 3.348 -2.687 -0.429) 4.314 5.507 ( 0.002 1.503 1.433) 2.076 5.579 ( -0.641 -0.315 -0.237) 0.753 5.600 ( -1.850 0.251 -0.221) 1.880 5.684 ( -0.731 1.937 -1.589) 2.610 5.781 ( 1.856 -4.447 -0.875) 4.898 6.112 ( -8.963 2.584 -3.648) 10.016 10.408 ( 0.082 0.327 0.005) 0.338 10.422 ( -0.331 -0.175 -0.023) 0.376 10.761 ( -0.151 -2.901 0.830) 3.021 10.884 ( 2.370 -0.463 -0.410) 2.449 10.990 ( -2.484 0.568 -0.774) 2.663 11.036 ( 0.931 3.034 -0.618) 3.234 11.153 ( -1.161 -3.471 0.654) 3.718 11.365 ( -2.260 1.966 -1.559) 3.377 ======================= Grid point 49 (20/52) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 5.677 4.932 8.853) 11.616 0.975 ( 5.060 5.508 11.870) 14.030 1.126 ( 4.312 13.489 5.641) 15.243 1.296 ( 7.554 5.519 4.204) 10.256 1.518 ( -0.778 0.164 -1.327) 1.547 1.688 ( 2.905 3.404 -2.044) 4.920 1.739 ( 3.356 1.177 3.117) 4.729 1.831 ( -0.513 3.627 6.487) 7.450 1.887 ( 3.380 -0.923 4.437) 5.654 1.974 ( 0.501 8.661 1.004) 8.733 2.277 ( -2.689 -9.552 0.001) 9.923 2.462 ( -4.868 3.594 -5.712) 8.321 2.649 ( 0.930 -6.687 -0.174) 6.753 2.776 ( -2.474 4.412 0.168) 5.061 2.892 ( -4.131 2.488 -0.903) 4.906 3.059 ( 1.145 -3.086 -0.553) 3.337 3.118 ( -0.122 -0.050 2.416) 2.420 3.195 ( 9.694 -1.017 -0.448) 9.757 3.394 ( -3.678 -3.012 -2.605) 5.421 3.465 ( -1.602 -1.861 -2.983) 3.864 3.628 ( 0.274 -0.182 -2.664) 2.684 3.688 ( -1.223 -0.955 -2.189) 2.684 3.782 ( 1.092 0.287 -1.418) 1.813 3.948 ( -4.373 -1.652 -5.364) 7.115 4.012 ( 0.271 -1.771 -0.849) 1.983 4.081 ( -0.914 -1.663 0.727) 2.032 4.218 ( -1.557 -1.216 -0.821) 2.139 4.272 ( -3.647 -0.937 0.082) 3.766 4.372 ( 2.088 -0.735 4.499) 5.014 4.393 ( 0.290 1.729 3.173) 3.625 5.083 ( 3.705 3.605 2.226) 5.629 5.163 ( 3.773 3.154 1.489) 5.138 5.299 ( 0.042 -1.194 -0.417) 1.265 5.360 ( -0.166 0.480 -0.007) 0.508 5.512 ( 0.868 -0.627 0.799) 1.336 5.544 ( 0.014 1.354 0.715) 1.531 5.600 ( -0.306 -0.612 0.075) 0.689 5.658 ( -0.441 0.127 -2.619) 2.659 5.870 ( -4.151 -1.411 -0.102) 4.386 5.968 ( -1.562 -3.308 -3.685) 5.192 10.401 ( -0.272 0.128 -0.047) 0.304 10.425 ( 0.284 -0.150 -0.364) 0.486 10.805 ( -0.124 -2.945 0.440) 2.980 10.915 ( 0.477 0.251 -0.016) 0.539 10.957 ( -0.593 1.282 -1.243) 1.882 11.000 ( 0.466 0.717 0.777) 1.156 11.208 ( 0.373 -4.014 -0.007) 4.031 11.296 ( -2.379 2.165 -1.619) 3.601 ======================= Grid point 50 (21/52) ======================= q-point: (-0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -3.030 14.442 4.407) 15.401 0.890 ( -1.094 11.520 13.947) 18.122 1.061 ( 7.440 12.547 5.308) 15.523 1.347 ( 2.886 0.650 4.643) 5.505 1.476 ( -2.400 11.779 1.709) 12.142 1.515 ( -0.479 8.115 3.254) 8.757 1.676 ( -1.189 4.602 -0.857) 4.829 1.788 ( -1.636 2.395 5.395) 6.126 1.844 ( 0.544 3.187 4.393) 5.454 1.956 ( -2.437 3.691 0.175) 4.426 2.317 ( -1.495 -1.043 -4.662) 5.006 2.372 ( -3.249 -4.660 -2.760) 6.316 2.639 ( -0.159 5.214 3.756) 6.428 2.757 ( -3.668 -4.113 2.447) 6.030 2.818 ( 0.488 -0.041 -0.341) 0.596 3.056 ( -0.732 4.183 0.927) 4.346 3.196 ( 3.334 -4.641 -2.175) 6.114 3.327 ( 6.010 1.380 -5.041) 7.964 3.485 ( 0.655 -8.217 -1.662) 8.409 3.559 ( 2.613 -7.492 -4.046) 8.907 3.657 ( -0.066 -3.761 -0.619) 3.812 3.708 ( 2.183 -0.006 -3.627) 4.233 3.805 ( 2.200 -1.379 0.080) 2.598 3.907 ( -4.242 -2.829 -5.403) 7.429 4.035 ( 0.552 -0.974 -1.159) 1.611 4.100 ( -0.457 -1.951 1.683) 2.617 4.184 ( -4.858 -2.239 1.087) 5.459 4.250 ( 0.135 0.164 -0.413) 0.464 4.331 ( -1.864 2.818 2.974) 4.501 4.432 ( 2.248 -0.340 3.721) 4.361 5.097 ( 3.727 2.702 2.690) 5.332 5.173 ( 3.470 3.265 0.546) 4.795 5.262 ( -2.328 2.922 -0.306) 3.749 5.320 ( -2.477 2.639 -0.243) 3.628 5.521 ( 1.562 0.423 0.925) 1.864 5.573 ( 0.767 -1.478 0.094) 1.668 5.603 ( -0.273 -1.274 0.642) 1.453 5.662 ( 0.371 -0.499 -2.390) 2.469 5.750 ( -5.083 1.084 -0.261) 5.204 6.108 ( 1.980 -8.524 -2.491) 9.099 10.399 ( -0.107 -0.239 -0.123) 0.290 10.432 ( 0.275 -0.089 -0.461) 0.544 10.829 ( 0.212 0.114 -0.547) 0.597 10.915 ( -0.376 0.823 0.532) 1.050 10.922 ( -0.826 -1.118 0.046) 1.390 11.039 ( 2.131 -1.337 0.698) 2.611 11.223 ( -1.549 1.872 -1.340) 2.774 11.281 ( 0.089 -3.830 -0.678) 3.891 ======================= Grid point 51 (22/52) ======================= q-point: (-0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 0.000 16.727 2.785) 16.957 0.700 ( 0.000 12.983 16.644) 21.108 0.893 ( 0.000 16.686 0.258) 16.688 1.053 ( 0.000 22.535 14.758) 26.938 1.460 ( -0.000 -3.558 3.796) 5.203 1.535 ( 0.000 0.092 -4.278) 4.279 1.549 ( 0.000 6.648 1.053) 6.731 1.736 ( 0.000 3.563 3.289) 4.849 1.805 ( 0.000 2.756 5.210) 5.894 1.839 ( 0.000 3.129 -0.928) 3.264 2.338 ( -0.000 -2.264 -6.742) 7.112 2.427 ( -0.000 -4.907 0.507) 4.933 2.606 ( 0.000 0.267 5.005) 5.012 2.688 ( 0.000 4.927 4.651) 6.776 2.911 ( -0.000 -7.476 -0.519) 7.494 2.954 ( 0.000 7.536 1.330) 7.652 3.287 ( -0.000 -3.025 -4.336) 5.287 3.345 ( 0.000 2.040 -6.888) 7.184 3.567 ( -0.000 -3.576 -0.076) 3.577 3.638 ( -0.000 -0.499 -2.028) 2.089 3.677 ( 0.000 1.378 -1.405) 1.968 3.817 ( -0.000 -9.369 1.561) 9.498 3.862 ( -0.000 -2.797 -8.295) 8.754 3.958 ( -0.000 -8.097 0.279) 8.101 4.068 ( -0.000 -0.986 -2.838) 3.004 4.110 ( -0.000 -1.243 1.045) 1.624 4.192 ( -0.000 -3.843 2.286) 4.472 4.245 ( 0.000 3.458 2.494) 4.263 4.268 ( -0.000 -0.088 -0.847) 0.852 4.447 ( 0.000 1.072 1.920) 2.199 5.105 ( 0.000 0.962 3.919) 4.035 5.169 ( 0.000 3.229 0.566) 3.279 5.175 ( 0.000 3.957 -0.653) 4.011 5.224 ( 0.000 5.120 -0.216) 5.125 5.553 ( -0.000 -0.667 1.057) 1.250 5.561 ( 0.000 0.656 -0.126) 0.668 5.650 ( -0.000 -2.816 -0.196) 2.823 5.655 ( 0.000 0.650 -1.654) 1.777 5.724 ( -0.000 -1.571 0.254) 1.591 6.238 ( -0.000 -6.769 -2.360) 7.169 10.403 ( -0.000 -0.301 -0.191) 0.356 10.436 ( -0.000 -0.141 -0.406) 0.430 10.810 ( 0.000 2.263 -1.441) 2.682 10.909 ( -0.000 -0.031 1.280) 1.280 10.944 ( -0.000 -2.010 -1.163) 2.322 11.079 ( -0.000 -1.367 1.957) 2.387 11.184 ( 0.000 1.453 -1.988) 2.462 11.335 ( -0.000 -3.451 0.045) 3.451 ======================= Grid point 54 (23/52) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 10.313 -0.000 15.978) 19.017 1.167 ( 9.627 -0.000 9.166) 13.293 1.386 ( -0.462 0.000 0.750) 0.880 1.445 ( 10.521 -0.000 2.112) 10.731 1.507 ( 5.199 -0.000 3.400) 6.212 1.663 ( 6.159 -0.000 2.017) 6.481 1.733 ( 4.622 -0.000 3.786) 5.975 1.871 ( 6.038 -0.000 0.792) 6.090 1.907 ( 7.197 -0.000 -1.944) 7.455 2.082 ( -4.479 0.000 6.236) 7.678 2.244 ( -3.178 0.000 -2.425) 3.998 2.417 ( 5.596 -0.000 1.928) 5.919 2.545 ( -4.360 0.000 -5.546) 7.055 2.854 ( -2.667 0.000 -2.945) 3.973 2.917 ( 3.373 -0.000 2.217) 4.036 3.001 ( -2.871 0.000 1.883) 3.433 3.084 ( -3.262 0.000 -0.779) 3.354 3.218 ( 7.650 -0.000 -0.939) 7.707 3.360 ( -12.817 0.000 -1.028) 12.858 3.421 ( -5.951 0.000 0.577) 5.979 3.632 ( -1.492 0.000 -5.259) 5.466 3.722 ( -1.107 0.000 -10.424) 10.482 3.744 ( -0.907 0.000 -3.050) 3.181 3.934 ( -1.677 0.000 -3.059) 3.488 3.965 ( 0.569 -0.000 -1.525) 1.628 4.063 ( -1.515 0.000 0.634) 1.642 4.194 ( 1.404 -0.000 0.659) 1.551 4.255 ( -4.872 0.000 0.331) 4.883 4.342 ( 2.795 -0.000 7.576) 8.075 4.428 ( -0.247 0.000 4.766) 4.772 5.184 ( 3.549 -0.000 -0.255) 3.558 5.216 ( 3.306 -0.000 0.651) 3.369 5.254 ( 2.626 -0.000 0.327) 2.646 5.355 ( 2.944 -0.000 -0.201) 2.951 5.520 ( -0.167 0.000 0.508) 0.535 5.571 ( 0.493 -0.000 0.692) 0.850 5.574 ( -1.266 0.000 0.019) 1.266 5.687 ( -1.950 0.000 -0.227) 1.963 5.753 ( 0.806 -0.000 -1.446) 1.656 5.976 ( -9.906 0.000 -3.041) 10.363 10.409 ( -0.591 0.000 0.324) 0.675 10.419 ( 0.491 -0.000 -0.061) 0.494 10.740 ( 0.247 -0.000 1.425) 1.446 10.930 ( 3.426 -0.000 -0.645) 3.486 10.956 ( -2.234 0.000 -0.402) 2.270 11.063 ( -3.602 0.000 1.954) 4.098 11.109 ( 2.513 -0.000 -2.006) 3.215 11.333 ( -3.243 0.000 -2.040) 3.831 ======================= Grid point 55 (24/52) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 8.179 1.918 12.753) 15.271 1.172 ( 2.332 11.058 7.891) 13.784 1.308 ( -0.686 4.761 8.476) 9.746 1.483 ( -1.151 3.522 0.499) 3.739 1.593 ( 10.428 6.206 2.249) 12.341 1.725 ( 0.279 1.141 1.321) 1.767 1.816 ( 2.882 -2.006 2.543) 4.336 1.900 ( 1.428 2.257 3.031) 4.040 1.996 ( 4.810 8.645 1.658) 10.031 2.091 ( -0.575 -4.009 2.815) 4.932 2.139 ( -0.385 3.374 -1.338) 3.650 2.436 ( -4.556 3.958 -5.426) 8.115 2.541 ( 0.202 -5.596 0.958) 5.681 2.825 ( 0.391 3.038 -1.014) 3.226 2.891 ( -2.423 3.358 -0.577) 4.181 2.996 ( -0.084 -5.463 -0.425) 5.480 3.083 ( -0.681 -3.088 2.167) 3.833 3.218 ( -7.188 -6.654 -0.394) 9.803 3.306 ( 0.721 -3.528 -0.779) 3.684 3.410 ( 3.055 0.015 -1.712) 3.502 3.627 ( 0.187 -0.295 -10.636) 10.642 3.695 ( 0.989 0.511 -9.590) 9.654 3.779 ( 0.537 -1.876 -2.622) 3.268 3.895 ( -2.025 1.588 -2.875) 3.859 3.987 ( 0.040 -2.399 -0.686) 2.496 4.045 ( -0.426 0.086 1.350) 1.418 4.167 ( -5.043 0.387 1.429) 5.256 4.224 ( 0.196 -1.437 -0.318) 1.485 4.390 ( 1.820 -1.181 8.551) 8.822 4.412 ( -0.396 1.304 5.395) 5.564 5.203 ( 3.674 3.558 0.068) 5.114 5.264 ( 2.819 1.994 -0.627) 3.510 5.285 ( 0.280 -0.881 0.083) 0.928 5.377 ( 0.578 1.265 -0.078) 1.393 5.518 ( 0.417 0.034 0.364) 0.555 5.561 ( 0.560 0.632 0.931) 1.257 5.589 ( 0.059 -0.338 0.391) 0.520 5.650 ( -0.772 -0.035 -0.391) 0.866 5.768 ( -5.468 -1.222 -0.705) 5.647 5.878 ( -1.657 -4.693 -2.479) 5.560 10.399 ( -0.270 0.247 0.246) 0.440 10.427 ( 0.286 -0.208 -0.181) 0.397 10.764 ( 0.270 -2.386 1.433) 2.796 10.921 ( -1.188 0.494 0.803) 1.516 10.970 ( 0.081 1.593 -0.036) 1.595 11.013 ( 0.597 -0.085 0.597) 0.848 11.168 ( 1.285 -2.940 -1.685) 3.624 11.276 ( -2.733 0.994 -2.270) 3.689 ======================= Grid point 56 (25/52) ======================= q-point: (-0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 16.238 2.848) 16.485 1.043 ( 0.000 9.974 15.385) 18.335 1.317 ( -0.000 -2.374 10.729) 10.989 1.351 ( 0.000 11.798 -0.995) 11.840 1.609 ( 0.000 4.629 -0.203) 4.633 1.671 ( 0.000 6.182 4.395) 7.585 1.777 ( 0.000 16.071 3.453) 16.438 1.808 ( 0.000 3.139 4.461) 5.455 1.910 ( 0.000 2.244 3.405) 4.078 2.026 ( 0.000 7.374 -1.089) 7.454 2.230 ( -0.000 -8.269 -0.070) 8.270 2.329 ( 0.000 3.239 -7.185) 7.882 2.625 ( -0.000 -7.411 1.560) 7.573 2.731 ( 0.000 7.147 2.490) 7.569 2.851 ( 0.000 2.306 0.019) 2.306 3.074 ( -0.000 -2.473 -1.154) 2.730 3.142 ( -0.000 -4.785 0.488) 4.810 3.322 ( -0.000 -12.430 -0.061) 12.430 3.417 ( 0.000 2.812 -6.647) 7.217 3.419 ( -0.000 -10.616 0.422) 10.625 3.637 ( -0.000 -0.344 -9.064) 9.071 3.749 ( -0.000 -3.966 -11.951) 12.591 3.773 ( 0.000 1.122 -0.339) 1.172 3.855 ( 0.000 0.863 -0.948) 1.282 4.037 ( -0.000 -1.926 0.117) 1.930 4.053 ( -0.000 -2.696 1.986) 3.349 4.104 ( 0.000 0.428 1.236) 1.308 4.247 ( -0.000 -1.288 -0.642) 1.439 4.369 ( 0.000 3.372 5.319) 6.298 4.432 ( -0.000 -1.670 7.154) 7.347 5.184 ( 0.000 3.801 0.842) 3.893 5.264 ( 0.000 1.539 0.115) 1.544 5.264 ( 0.000 2.679 -1.238) 2.951 5.344 ( 0.000 3.147 0.029) 3.147 5.528 ( -0.000 -0.729 0.453) 0.859 5.575 ( -0.000 -1.179 1.459) 1.876 5.577 ( 0.000 0.321 -0.123) 0.344 5.679 ( -0.000 -1.585 0.450) 1.648 5.689 ( 0.000 1.230 -1.760) 2.147 5.990 ( -0.000 -9.017 -2.054) 9.248 10.395 ( -0.000 -0.015 0.062) 0.063 10.432 ( -0.000 -0.157 -0.333) 0.368 10.808 ( -0.000 -2.929 0.697) 3.010 10.909 ( 0.000 0.019 1.571) 1.571 10.927 ( 0.000 2.158 -0.053) 2.159 11.042 ( -0.000 -1.054 0.571) 1.199 11.228 ( -0.000 -3.649 -1.377) 3.900 11.232 ( 0.000 1.516 -2.322) 2.773 ======================= Grid point 62 (26/52) ======================= q-point: (-0.50 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -0.000 -0.000 13.926) 13.926 1.279 ( 0.000 0.000 1.263) 1.263 1.316 ( -0.000 -0.000 14.284) 14.284 1.481 ( -0.000 -0.000 2.318) 2.318 1.721 ( -0.000 -0.000 0.376) 0.376 1.788 ( -0.000 -0.000 4.189) 4.189 1.807 ( 0.000 0.000 1.775) 1.775 1.962 ( 0.000 0.000 -2.486) 2.486 1.982 ( -0.000 -0.000 6.733) 6.733 2.153 ( -0.000 -0.000 0.086) 0.086 2.158 ( 0.000 0.000 -1.416) 1.416 2.433 ( -0.000 -0.000 -4.123) 4.123 2.522 ( -0.000 -0.000 1.279) 1.279 2.863 ( -0.000 -0.000 -2.890) 2.890 2.891 ( -0.000 -0.000 0.260) 0.260 2.943 ( -0.000 -0.000 -0.458) 0.458 3.034 ( -0.000 -0.000 1.543) 1.543 3.080 ( -0.000 -0.000 0.235) 0.235 3.254 ( -0.000 -0.000 2.019) 2.019 3.467 ( -0.000 -0.000 -3.997) 3.997 3.625 ( -0.000 -0.000 -13.955) 13.955 3.699 ( -0.000 -0.000 -13.783) 13.783 3.782 ( -0.000 -0.000 -0.278) 0.278 3.893 ( -0.000 -0.000 -2.172) 2.172 3.959 ( -0.000 -0.000 -0.359) 0.359 4.057 ( -0.000 -0.000 2.591) 2.591 4.118 ( -0.000 -0.000 0.916) 0.916 4.215 ( -0.000 -0.000 -0.142) 0.142 4.395 ( -0.000 -0.000 9.729) 9.729 4.419 ( -0.000 -0.000 6.067) 6.067 5.269 ( -0.000 -0.000 -1.600) 1.600 5.282 ( -0.000 -0.000 0.557) 0.557 5.293 ( -0.000 -0.000 -0.707) 0.707 5.395 ( -0.000 -0.000 -0.091) 0.091 5.521 ( -0.000 -0.000 0.022) 0.022 5.580 ( -0.000 -0.000 0.020) 0.020 5.598 ( -0.000 -0.000 1.679) 1.679 5.629 ( 0.000 0.000 1.455) 1.455 5.707 ( -0.000 -0.000 -1.681) 1.681 5.819 ( -0.000 -0.000 -1.881) 1.881 10.399 ( -0.000 -0.000 0.359) 0.359 10.428 ( -0.000 -0.000 -0.100) 0.100 10.748 ( -0.000 -0.000 1.760) 1.760 10.909 ( -0.000 -0.000 1.714) 1.714 11.000 ( 0.000 0.000 0.756) 0.756 11.005 ( -0.000 -0.000 -0.119) 0.119 11.159 ( -0.000 -0.000 -2.517) 2.517 11.257 ( -0.000 -0.000 -2.511) 2.511 ======================= Grid point 78 (27/52) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 0.000 10.301) 10.301 0.569 ( 0.000 0.000 0.429) 0.429 0.581 ( 0.000 0.000 14.119) 14.119 1.206 ( 0.000 0.000 -3.117) 3.117 1.357 ( 0.000 0.000 23.566) 23.566 1.465 ( 0.000 0.000 -7.527) 7.527 1.477 ( 0.000 0.000 -8.137) 8.137 1.684 ( 0.000 0.000 5.282) 5.282 1.856 ( 0.000 0.000 6.191) 6.191 1.989 ( 0.000 0.000 11.224) 11.224 2.318 ( 0.000 0.000 -2.560) 2.560 2.483 ( 0.000 0.000 -3.744) 3.744 2.735 ( 0.000 0.000 8.909) 8.909 2.740 ( 0.000 0.000 7.567) 7.567 2.881 ( 0.000 0.000 4.193) 4.193 3.016 ( 0.000 0.000 -1.486) 1.486 3.144 ( 0.000 0.000 -9.917) 9.917 3.226 ( 0.000 0.000 -6.835) 6.835 3.608 ( 0.000 0.000 -5.772) 5.772 3.610 ( 0.000 0.000 -0.308) 0.308 3.621 ( 0.000 0.000 -0.363) 0.363 3.731 ( 0.000 0.000 -12.928) 12.928 4.005 ( 0.000 0.000 0.535) 0.535 4.005 ( 0.000 0.000 3.744) 3.744 4.110 ( 0.000 0.000 -2.346) 2.346 4.142 ( 0.000 0.000 1.032) 1.032 4.169 ( 0.000 0.000 -0.483) 0.483 4.237 ( 0.000 0.000 -2.146) 2.146 4.374 ( 0.000 0.000 4.217) 4.217 4.408 ( 0.000 0.000 1.688) 1.688 5.082 ( 0.000 0.000 -0.744) 0.744 5.101 ( 0.000 0.000 -1.046) 1.046 5.178 ( 0.000 0.000 2.928) 2.928 5.188 ( 0.000 0.000 3.081) 3.081 5.549 ( 0.000 0.000 0.096) 0.096 5.576 ( 0.000 0.000 1.201) 1.201 5.612 ( 0.000 0.000 -2.179) 2.179 5.646 ( 0.000 0.000 -2.437) 2.437 5.822 ( 0.000 0.000 4.790) 4.790 6.243 ( 0.000 0.000 -7.171) 7.171 10.407 ( 0.000 0.000 0.319) 0.319 10.436 ( 0.000 0.000 -0.519) 0.519 10.759 ( 0.000 0.000 1.768) 1.768 10.923 ( 0.000 0.000 -3.115) 3.115 10.941 ( 0.000 0.000 2.203) 2.203 11.114 ( 0.000 0.000 -3.083) 3.083 11.167 ( 0.000 0.000 4.033) 4.033 11.382 ( 0.000 0.000 -2.639) 2.639 ======================= Grid point 79 (28/52) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 13.941 -3.764 6.999) 16.047 0.685 ( 8.241 -11.237 7.194) 15.683 0.886 ( 15.292 -10.405 4.822) 19.114 1.290 ( 3.968 -4.502 -1.381) 6.158 1.386 ( -0.279 -3.534 19.097) 19.423 1.434 ( 0.118 -0.136 -3.026) 3.031 1.566 ( 2.484 -4.372 -3.922) 6.377 1.702 ( 3.252 1.586 3.452) 5.001 1.867 ( 0.733 -3.768 4.620) 6.007 2.039 ( 5.518 1.220 9.701) 11.227 2.294 ( -0.622 1.674 -2.646) 3.193 2.462 ( -0.683 2.786 -3.577) 4.585 2.651 ( -5.504 -0.847 6.519) 8.574 2.808 ( 3.571 0.446 7.403) 8.232 2.902 ( -0.669 -2.631 1.604) 3.154 3.000 ( 1.278 1.991 -0.016) 2.366 3.139 ( -1.845 -1.478 -8.080) 8.419 3.207 ( -1.201 1.235 -5.273) 5.548 3.548 ( -3.925 2.322 -5.458) 7.112 3.572 ( -4.078 1.943 -5.197) 6.886 3.656 ( 2.925 0.073 -0.882) 3.056 3.754 ( 3.171 1.074 -7.075) 7.827 3.920 ( -5.168 2.877 0.399) 5.928 4.010 ( -0.915 -1.087 1.798) 2.292 4.035 ( -4.277 3.107 -1.670) 5.544 4.130 ( -1.990 1.385 1.098) 2.661 4.191 ( 3.052 0.476 -0.807) 3.193 4.258 ( 1.520 -0.317 -2.056) 2.577 4.346 ( -0.722 -0.287 4.597) 4.662 4.417 ( -1.496 -1.037 1.312) 2.244 5.118 ( 0.825 -1.261 0.780) 1.697 5.150 ( 0.732 -1.851 1.477) 2.479 5.178 ( 1.750 -2.551 1.125) 3.292 5.201 ( 1.583 -1.351 1.933) 2.840 5.546 ( -0.335 0.935 0.761) 1.252 5.583 ( 0.580 -0.649 0.364) 0.944 5.607 ( -0.680 0.100 -2.251) 2.354 5.655 ( 1.047 0.225 -2.318) 2.553 5.789 ( -1.762 1.947 4.051) 4.827 6.197 ( -3.039 3.034 -7.295) 8.466 10.405 ( 0.006 0.261 0.169) 0.311 10.430 ( -0.229 0.466 -0.496) 0.718 10.774 ( 0.173 -1.613 1.269) 2.059 10.896 ( -2.094 -0.317 0.046) 2.118 10.956 ( 1.269 0.424 -0.643) 1.485 11.080 ( -3.498 0.025 -1.458) 3.790 11.181 ( 1.513 0.153 2.214) 2.686 11.365 ( -0.044 2.291 -2.374) 3.299 ======================= Grid point 80 (29/52) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 9.105 -5.857 5.498) 12.142 0.963 ( 8.542 -4.227 7.474) 12.111 1.196 ( 5.220 -5.820 11.164) 13.629 1.326 ( -0.899 0.380 0.955) 1.366 1.458 ( 2.228 -0.901 0.920) 2.573 1.500 ( 1.664 -2.594 4.139) 5.160 1.656 ( 5.256 -6.801 9.245) 12.624 1.810 ( 4.699 -5.870 -0.806) 7.562 1.971 ( 3.103 -2.525 4.653) 6.137 2.074 ( 1.011 3.024 6.765) 7.478 2.273 ( 1.261 0.270 -0.649) 1.443 2.396 ( -0.402 3.450 -5.480) 6.488 2.631 ( -1.526 -4.883 3.270) 6.072 2.824 ( -0.904 1.627 0.197) 1.871 2.890 ( 1.483 2.537 1.267) 3.201 3.054 ( 1.627 -2.387 -0.513) 2.934 3.109 ( -1.909 0.735 -0.690) 2.159 3.169 ( -1.897 -0.379 -4.670) 5.055 3.417 ( -5.534 4.815 -8.709) 11.386 3.441 ( -4.947 4.188 -6.275) 9.021 3.684 ( 0.596 1.345 0.778) 1.664 3.762 ( -0.904 0.691 -0.213) 1.157 3.807 ( -2.231 3.040 1.640) 4.112 3.945 ( 0.739 1.604 -3.277) 3.722 4.026 ( 1.031 0.173 0.553) 1.183 4.091 ( -3.748 -2.186 1.044) 4.463 4.227 ( 3.181 1.181 -1.463) 3.695 4.277 ( -1.994 -2.324 -2.148) 3.741 4.358 ( 1.575 0.119 2.509) 2.965 4.399 ( -1.418 -0.031 1.225) 1.874 5.120 ( -0.319 -0.099 4.564) 4.576 5.164 ( -0.069 -0.126 3.161) 3.164 5.251 ( 2.190 -2.603 0.228) 3.410 5.309 ( 3.317 -3.736 -0.804) 5.060 5.527 ( -0.197 0.566 1.518) 1.632 5.582 ( -1.602 0.653 -0.703) 1.867 5.596 ( 0.159 -0.335 -0.804) 0.885 5.646 ( -0.962 2.088 -0.354) 2.326 5.771 ( 2.213 -1.621 -0.953) 2.904 6.066 ( -5.506 5.261 -6.786) 10.199 10.401 ( 0.043 0.313 -0.067) 0.323 10.419 ( -0.305 0.366 -0.559) 0.735 10.805 ( 0.372 -1.725 0.256) 1.783 10.882 ( -0.791 -0.716 -0.602) 1.225 10.962 ( 0.633 0.831 -0.239) 1.072 11.023 ( -2.668 0.626 -0.091) 2.742 11.210 ( 1.010 -1.533 0.612) 1.935 11.318 ( -0.620 3.227 -1.691) 3.695 ======================= Grid point 81 (30/52) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 -0.000 5.063) 5.063 1.031 ( -0.000 0.000 7.558) 7.558 1.259 ( 0.000 -0.000 17.513) 17.513 1.312 ( 0.000 -0.000 3.984) 3.984 1.497 ( 0.000 -0.000 -3.692) 3.692 1.505 ( -0.000 -0.000 0.896) 0.896 1.865 ( -0.000 0.000 8.558) 8.558 1.935 ( 0.000 -0.000 1.433) 1.433 1.965 ( 0.000 -0.000 9.240) 9.240 1.979 ( -0.000 0.000 5.279) 5.279 2.330 ( 0.000 0.000 -4.777) 4.777 2.359 ( 0.000 -0.000 -4.955) 4.955 2.717 ( 0.000 0.000 3.428) 3.428 2.741 ( 0.000 -0.000 -2.406) 2.406 2.912 ( 0.000 -0.000 -2.924) 2.924 2.999 ( 0.000 -0.000 -0.689) 0.689 3.149 ( 0.000 -0.000 3.303) 3.303 3.162 ( 0.000 -0.000 -3.965) 3.965 3.320 ( -0.000 -0.000 -10.465) 10.465 3.346 ( 0.000 -0.000 -4.292) 4.292 3.654 ( 0.000 -0.000 3.188) 3.188 3.747 ( 0.000 -0.000 0.522) 0.522 3.781 ( -0.000 -0.000 1.632) 1.632 3.955 ( 0.000 -0.000 -4.001) 4.001 4.034 ( -0.000 -0.000 0.426) 0.426 4.076 ( 0.000 -0.000 0.608) 0.608 4.253 ( 0.000 -0.000 -2.204) 2.204 4.267 ( -0.000 -0.000 -2.320) 2.320 4.380 ( -0.000 -0.000 2.036) 2.036 4.380 ( 0.000 0.000 0.818) 0.818 5.122 ( 0.000 -0.000 5.964) 5.964 5.160 ( 0.000 -0.000 3.080) 3.080 5.295 ( 0.000 -0.000 -0.235) 0.235 5.362 ( 0.000 -0.000 -0.176) 0.176 5.533 ( 0.000 -0.000 1.110) 1.110 5.547 ( 0.000 -0.000 1.213) 1.213 5.606 ( -0.000 -0.000 -1.867) 1.867 5.608 ( 0.000 0.000 0.181) 0.181 5.884 ( 0.000 -0.000 -3.553) 3.553 5.903 ( -0.000 0.000 -6.364) 6.364 10.398 ( 0.000 -0.000 -0.173) 0.173 10.413 ( 0.000 -0.000 -0.622) 0.622 10.825 ( 0.000 -0.000 -0.294) 0.294 10.881 ( 0.000 -0.000 -2.027) 2.027 10.961 ( 0.000 -0.000 0.906) 0.906 10.993 ( 0.000 -0.000 0.695) 0.695 11.255 ( 0.000 -0.000 -0.047) 0.047 11.262 ( -0.000 0.000 -1.393) 1.393 ======================= Grid point 86 (31/52) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 17.047 -0.000 8.647) 19.114 0.827 ( 18.146 -0.000 6.011) 19.116 1.102 ( 18.935 -0.000 1.970) 19.037 1.365 ( 4.774 -0.000 12.127) 13.032 1.405 ( 8.834 -0.000 4.506) 9.917 1.427 ( 0.316 -0.000 1.815) 1.842 1.601 ( 4.307 -0.000 -1.791) 4.665 1.805 ( 4.853 -0.000 2.874) 5.641 1.817 ( 0.391 -0.000 3.463) 3.485 2.154 ( 5.895 -0.000 6.422) 8.718 2.262 ( -3.161 0.000 -3.768) 4.918 2.485 ( -0.354 0.000 -5.805) 5.815 2.545 ( -5.938 0.000 8.617) 10.465 2.859 ( -1.375 0.000 -1.743) 2.220 2.883 ( 3.936 -0.000 7.707) 8.654 3.023 ( 0.555 -0.000 0.098) 0.564 3.095 ( -1.577 0.000 -6.417) 6.608 3.196 ( -1.724 0.000 -0.962) 1.974 3.496 ( -5.471 0.000 -6.517) 8.509 3.519 ( -4.677 0.000 -7.652) 8.968 3.705 ( 2.432 -0.000 0.085) 2.434 3.776 ( -5.025 0.000 -0.605) 5.062 3.847 ( -0.853 0.000 -6.384) 6.441 3.915 ( -8.199 0.000 -3.007) 8.734 3.993 ( -4.189 0.000 3.202) 5.272 4.130 ( -2.529 0.000 -0.025) 2.529 4.175 ( -0.573 0.000 1.102) 1.242 4.294 ( 1.368 -0.000 -2.127) 2.529 4.342 ( 2.885 -0.000 4.668) 5.487 4.435 ( 1.861 -0.000 1.023) 2.123 5.144 ( -0.017 0.000 2.871) 2.871 5.147 ( 2.861 -0.000 0.652) 2.935 5.209 ( 5.489 -0.000 -0.022) 5.489 5.215 ( 1.472 -0.000 2.619) 3.004 5.565 ( -0.770 0.000 1.795) 1.953 5.569 ( 0.404 -0.000 -0.286) 0.495 5.596 ( -0.891 0.000 -2.487) 2.641 5.674 ( 1.188 -0.000 -2.696) 2.946 5.761 ( -2.968 0.000 3.071) 4.271 6.146 ( -6.260 0.000 -7.659) 9.892 10.408 ( 0.148 -0.000 0.207) 0.255 10.429 ( -0.393 0.000 -0.294) 0.491 10.764 ( 0.296 -0.000 2.043) 2.064 10.867 ( -0.682 0.000 0.648) 0.941 10.987 ( 2.005 -0.000 -2.337) 3.079 11.024 ( -3.463 0.000 -1.572) 3.803 11.186 ( -0.665 0.000 2.646) 2.728 11.371 ( -1.488 0.000 -2.780) 3.153 ======================= Grid point 87 (32/52) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 14.470 5.725 6.776) 16.973 1.129 ( 13.157 -1.713 10.254) 16.768 1.294 ( 7.869 5.862 5.476) 11.238 1.406 ( 4.193 4.350 6.791) 9.090 1.491 ( 5.298 -2.730 4.084) 7.225 1.587 ( 8.508 2.537 -0.712) 8.907 1.674 ( 5.989 -3.290 6.906) 9.715 1.821 ( 4.503 -2.284 1.388) 5.237 1.962 ( 3.000 -6.071 3.655) 7.695 2.136 ( -0.488 5.235 1.852) 5.574 2.253 ( -2.413 -1.073 2.451) 3.603 2.429 ( -1.684 3.126 -5.985) 6.959 2.535 ( -0.309 -5.719 3.676) 6.806 2.820 ( -2.075 0.815 -3.627) 4.258 2.937 ( 1.432 1.037 2.394) 2.976 3.027 ( -1.867 -0.503 -2.189) 2.921 3.104 ( 2.332 -2.129 0.362) 3.178 3.154 ( -1.353 1.627 -0.339) 2.143 3.381 ( -6.296 2.576 -7.634) 10.225 3.421 ( -4.019 2.574 -8.419) 9.677 3.660 ( -6.357 0.154 -0.131) 6.360 3.720 ( -6.309 -2.380 0.735) 6.783 3.770 ( -2.304 0.081 -0.148) 2.310 3.886 ( -2.107 -2.783 -5.070) 6.155 3.958 ( -1.648 -2.232 0.408) 2.805 4.086 ( -1.431 0.068 -0.199) 1.446 4.199 ( 0.687 -0.715 0.552) 1.135 4.298 ( -0.273 0.016 -1.152) 1.184 4.393 ( 3.840 0.821 3.805) 5.468 4.455 ( 2.779 2.337 1.620) 3.976 5.140 ( 1.448 1.534 3.340) 3.951 5.190 ( 1.954 0.956 1.817) 2.834 5.252 ( 2.103 -1.898 1.253) 3.097 5.313 ( 3.493 -2.492 -0.375) 4.307 5.539 ( -0.391 0.969 1.593) 1.905 5.571 ( -0.570 0.451 -0.808) 1.087 5.588 ( -0.286 -0.558 -0.463) 0.779 5.664 ( -0.850 2.544 -0.592) 2.747 5.755 ( 0.750 -3.571 -1.336) 3.885 6.013 ( -8.052 2.256 -6.795) 10.775 10.408 ( 0.171 0.450 0.052) 0.484 10.420 ( -0.315 0.289 -0.207) 0.475 10.784 ( 0.417 -1.714 1.665) 2.425 10.877 ( 1.393 -0.281 -0.502) 1.507 10.970 ( -1.743 0.810 -1.162) 2.246 11.017 ( 1.241 0.691 -1.504) 2.069 11.177 ( -1.726 -2.015 1.912) 3.270 11.326 ( -2.553 1.346 -2.465) 3.795 ======================= Grid point 88 (33/52) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( 4.434 9.286 5.833) 11.829 1.196 ( 5.380 11.616 7.148) 14.662 1.324 ( 6.578 2.547 14.658) 16.267 1.409 ( 5.669 4.927 5.247) 9.162 1.505 ( -0.400 3.811 3.871) 5.447 1.621 ( 6.081 5.601 -4.442) 9.385 1.856 ( 1.481 -2.585 8.221) 8.744 1.943 ( 3.846 -3.186 2.130) 5.430 1.966 ( -1.682 3.977 4.806) 6.461 2.038 ( -0.860 6.676 6.067) 9.061 2.263 ( -2.018 -5.147 -1.270) 5.673 2.343 ( -4.620 2.589 -5.836) 7.881 2.658 ( 1.559 -7.270 1.068) 7.512 2.777 ( -0.736 2.663 -0.281) 2.777 2.873 ( -2.950 1.580 -0.966) 3.484 3.029 ( 0.654 -1.296 -2.919) 3.260 3.138 ( 0.673 -0.042 -1.175) 1.355 3.191 ( 2.915 -0.678 -0.535) 3.040 3.291 ( -0.810 -1.980 -7.792) 8.080 3.353 ( -0.443 0.205 -7.218) 7.235 3.595 ( -4.859 -4.399 0.071) 6.555 3.675 ( -5.398 -4.745 0.399) 7.197 3.780 ( 1.325 -0.571 0.787) 1.644 3.859 ( -4.620 -1.421 -4.029) 6.292 3.988 ( 0.371 -2.015 -1.088) 2.320 4.084 ( -0.984 -2.484 -0.943) 2.833 4.211 ( 0.599 0.297 0.548) 0.864 4.281 ( -3.067 -1.186 0.313) 3.304 4.433 ( 3.578 3.506 2.338) 5.528 4.455 ( 3.423 2.564 2.799) 5.111 5.143 ( 1.824 1.496 3.909) 4.566 5.195 ( 1.887 1.920 1.771) 3.222 5.296 ( 0.253 -0.285 0.248) 0.455 5.360 ( -0.073 0.062 -0.090) 0.131 5.533 ( 0.292 0.081 1.102) 1.143 5.563 ( 0.935 0.267 1.441) 1.738 5.596 ( 0.072 -0.768 -0.630) 0.996 5.621 ( -0.161 1.384 -0.820) 1.617 5.837 ( -5.269 0.039 -3.570) 6.364 5.881 ( 1.062 -4.352 -5.173) 6.843 10.400 ( -0.129 0.394 0.015) 0.414 10.417 ( 0.255 0.138 -0.515) 0.591 10.816 ( 0.325 -1.359 0.765) 1.593 10.899 ( 1.239 0.801 -1.776) 2.309 10.953 ( 0.188 -0.133 0.973) 1.000 11.013 ( 0.875 0.754 0.474) 1.249 11.204 ( -0.762 -4.119 -0.307) 4.200 11.260 ( -2.987 1.519 -1.982) 3.893 ======================= Grid point 89 (34/52) ======================= q-point: (-0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -3.205 15.059 6.385) 16.668 1.079 ( 3.206 14.169 4.700) 15.269 1.249 ( -4.642 11.217 12.064) 17.114 1.431 ( 6.140 4.667 -2.491) 8.105 1.484 ( 1.860 3.038 9.118) 9.789 1.610 ( 5.103 7.905 -2.553) 9.749 1.714 ( -2.624 9.535 12.002) 15.552 1.833 ( -5.570 7.293 -1.565) 9.309 1.961 ( -1.609 2.140 6.122) 6.682 2.021 ( -1.927 -0.302 6.995) 7.262 2.212 ( -4.285 -0.824 -4.322) 6.142 2.340 ( 0.518 -5.493 -1.738) 5.785 2.713 ( 0.723 3.695 4.064) 5.540 2.783 ( 0.350 -7.042 0.486) 7.067 2.838 ( -0.957 0.548 2.481) 2.715 3.058 ( -0.768 0.901 -2.032) 2.352 3.131 ( 0.796 0.109 -4.418) 4.490 3.213 ( 1.905 1.248 -6.774) 7.147 3.426 ( 5.275 -6.446 -4.911) 9.669 3.439 ( 5.052 -6.169 -7.244) 10.773 3.608 ( -4.216 -5.475 -2.443) 7.330 3.681 ( -4.680 -6.349 -1.160) 7.972 3.786 ( -1.278 0.056 -0.877) 1.551 3.852 ( 0.116 -4.949 -0.897) 5.031 4.022 ( 1.939 -0.435 0.279) 2.007 4.121 ( 0.450 -2.243 0.058) 2.288 4.192 ( -2.810 0.102 0.376) 2.837 4.254 ( -2.107 -1.230 0.070) 2.440 4.397 ( 0.844 4.374 3.958) 5.959 4.489 ( 3.956 2.547 2.116) 5.159 5.157 ( 2.657 1.428 3.121) 4.341 5.192 ( 1.280 1.870 1.491) 2.713 5.259 ( -2.029 2.782 0.079) 3.444 5.312 ( -2.588 3.314 -0.661) 4.256 5.542 ( 1.507 0.423 0.951) 1.832 5.584 ( -0.297 -0.680 0.952) 1.207 5.602 ( 0.724 -0.136 -0.922) 1.180 5.631 ( 0.449 -1.065 -0.667) 1.334 5.737 ( -3.023 -0.329 -0.192) 3.047 6.031 ( 2.468 -7.681 -5.729) 9.895 10.397 ( -0.032 -0.108 -0.018) 0.114 10.421 ( 0.277 -0.035 -0.701) 0.754 10.825 ( 0.264 0.966 0.232) 1.028 10.900 ( 0.401 0.154 -1.448) 1.510 10.949 ( -0.246 0.282 2.258) 2.289 11.057 ( 3.316 -1.493 0.834) 3.731 11.192 ( -3.186 0.961 -1.552) 3.672 11.262 ( -0.211 -4.276 -1.470) 4.527 ======================= Grid point 90 (35/52) ======================= q-point: (-0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 15.853 7.755) 17.648 0.898 ( 0.000 16.041 -0.134) 16.041 0.945 ( 0.000 17.232 10.791) 20.332 1.372 ( 0.000 8.895 7.482) 11.624 1.444 ( 0.000 2.212 -4.625) 5.126 1.515 ( 0.000 10.553 9.159) 13.973 1.645 ( 0.000 7.419 -8.766) 11.484 1.653 ( 0.000 0.191 10.595) 10.597 1.910 ( 0.000 2.908 5.145) 5.910 1.976 ( -0.000 -0.216 11.093) 11.095 2.241 ( -0.000 -4.691 -3.392) 5.789 2.422 ( -0.000 -4.120 -1.898) 4.536 2.706 ( -0.000 -0.381 6.184) 6.196 2.783 ( 0.000 2.474 5.107) 5.674 2.908 ( -0.000 -6.611 0.289) 6.617 2.984 ( 0.000 5.431 0.908) 5.506 3.163 ( -0.000 -1.040 -8.023) 8.090 3.209 ( 0.000 0.684 -7.823) 7.853 3.553 ( -0.000 -3.125 -6.110) 6.863 3.566 ( -0.000 -3.418 0.063) 3.419 3.644 ( -0.000 -0.729 -2.035) 2.161 3.672 ( -0.000 -3.621 -11.365) 11.928 3.855 ( -0.000 -8.555 2.488) 8.909 3.961 ( -0.000 -8.771 -0.161) 8.772 4.041 ( 0.000 1.372 0.599) 1.497 4.136 ( -0.000 -0.580 1.660) 1.759 4.172 ( 0.000 0.008 -2.232) 2.232 4.244 ( 0.000 0.017 -1.666) 1.666 4.352 ( 0.000 2.020 6.234) 6.553 4.483 ( 0.000 2.945 1.694) 3.398 5.165 ( 0.000 4.415 -0.208) 4.420 5.172 ( 0.000 0.827 2.199) 2.349 5.198 ( 0.000 0.304 2.434) 2.453 5.214 ( 0.000 5.471 -0.853) 5.537 5.558 ( 0.000 0.554 -0.065) 0.558 5.573 ( -0.000 -0.120 0.862) 0.871 5.616 ( 0.000 0.508 -2.253) 2.310 5.635 ( -0.000 -1.080 -1.023) 1.487 5.759 ( -0.000 -3.363 3.778) 5.058 6.154 ( -0.000 -5.934 -6.456) 8.769 10.400 ( -0.000 -0.323 0.009) 0.323 10.426 ( -0.000 -0.334 -0.651) 0.732 10.801 ( 0.000 2.066 0.516) 2.129 10.912 ( -0.000 -0.731 -2.219) 2.336 10.944 ( 0.000 0.207 2.463) 2.472 11.132 ( -0.000 -2.163 3.567) 4.172 11.133 ( 0.000 1.211 -3.335) 3.548 11.319 ( -0.000 -3.647 -1.806) 4.070 ======================= Grid point 93 (36/52) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 8.252 -0.000 11.273) 13.970 1.348 ( 14.941 -0.000 8.069) 16.980 1.454 ( -0.090 0.000 8.391) 8.391 1.490 ( 7.295 -0.000 2.645) 7.760 1.602 ( 8.116 -0.000 6.719) 10.536 1.727 ( 4.552 -0.000 4.919) 6.702 1.790 ( 9.958 -0.000 0.064) 9.958 1.897 ( 4.872 -0.000 2.675) 5.558 1.898 ( 0.989 -0.000 2.008) 2.239 2.185 ( -0.937 0.000 -3.583) 3.703 2.199 ( -1.954 0.000 5.771) 6.093 2.425 ( -3.439 0.000 -6.421) 7.284 2.488 ( 2.565 -0.000 5.899) 6.432 2.790 ( -1.903 0.000 -4.036) 4.463 2.952 ( 0.138 -0.000 0.126) 0.186 3.011 ( -4.104 0.000 -1.431) 4.347 3.072 ( -0.634 0.000 0.073) 0.638 3.186 ( 3.230 -0.000 -2.273) 3.950 3.292 ( -7.492 0.000 -6.179) 9.711 3.380 ( -3.133 0.000 -7.039) 7.705 3.520 ( -10.812 0.000 -3.620) 11.402 3.560 ( -5.396 0.000 -3.978) 6.704 3.755 ( 0.230 -0.000 2.245) 2.256 3.868 ( -0.340 0.000 -3.895) 3.910 3.938 ( 0.846 -0.000 -0.822) 1.180 4.053 ( -1.528 0.000 -1.511) 2.149 4.212 ( 0.517 -0.000 1.126) 1.239 4.260 ( -3.603 0.000 0.098) 3.604 4.471 ( 4.650 -0.000 5.721) 7.373 4.513 ( 2.012 -0.000 3.802) 4.302 5.190 ( 2.381 -0.000 1.038) 2.597 5.231 ( 2.218 -0.000 0.711) 2.329 5.268 ( 1.949 -0.000 1.367) 2.380 5.349 ( 2.865 -0.000 -0.404) 2.894 5.536 ( -0.478 0.000 1.031) 1.137 5.576 ( -0.242 0.000 0.497) 0.553 5.579 ( 0.658 -0.000 -0.066) 0.661 5.687 ( -1.660 0.000 0.499) 1.734 5.713 ( 0.939 -0.000 -2.788) 2.942 5.895 ( -8.349 0.000 -5.423) 9.956 10.414 ( -0.451 0.000 0.205) 0.495 10.417 ( 0.374 -0.000 -0.079) 0.382 10.779 ( 0.658 -0.000 2.685) 2.765 10.914 ( 3.218 -0.000 -1.124) 3.409 10.951 ( -0.891 0.000 -0.009) 0.891 11.058 ( 2.161 -0.000 -3.365) 3.999 11.110 ( -3.772 0.000 2.913) 4.766 11.285 ( -3.671 0.000 -2.957) 4.714 ======================= Grid point 94 (37/52) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 1.760 9.379 5.492) 11.010 1.401 ( 4.228 5.996 13.281) 15.173 1.494 ( 2.553 2.176 3.892) 5.139 1.551 ( 4.450 6.450 12.316) 14.597 1.648 ( 6.707 7.287 4.095) 10.717 1.762 ( 2.534 1.306 2.165) 3.579 1.876 ( 3.712 0.106 2.933) 4.732 1.938 ( -0.260 -2.166 2.154) 3.066 2.024 ( 4.526 1.912 0.511) 4.940 2.130 ( -0.549 3.867 1.457) 4.169 2.171 ( -1.565 -0.703 4.564) 4.876 2.318 ( -4.862 5.155 -6.382) 9.536 2.577 ( 1.068 -4.921 3.193) 5.962 2.794 ( 1.783 -1.006 -2.137) 2.960 2.878 ( -3.125 4.470 -0.912) 5.530 2.981 ( -0.613 -3.890 -1.855) 4.353 3.108 ( -1.410 -3.534 -0.291) 3.816 3.199 ( -3.444 -5.070 -2.025) 6.455 3.256 ( 3.274 -0.695 -4.663) 5.740 3.333 ( -1.861 0.073 -7.043) 7.285 3.433 ( -4.188 -3.710 -8.003) 9.765 3.518 ( -4.119 -3.438 -5.858) 7.943 3.774 ( 0.560 -0.770 0.615) 1.134 3.842 ( -0.621 1.558 -2.602) 3.095 3.978 ( 1.532 -2.723 0.022) 3.125 4.050 ( 0.663 -0.465 -0.621) 1.021 4.192 ( -4.550 -0.022 1.120) 4.686 4.220 ( -0.561 -0.909 -0.132) 1.076 4.513 ( 0.786 2.511 5.009) 5.658 4.532 ( 3.058 0.416 5.894) 6.653 5.210 ( 2.438 1.882 0.797) 3.181 5.253 ( 1.690 1.461 -0.414) 2.272 5.294 ( 0.252 -0.170 1.034) 1.078 5.373 ( 0.571 1.055 -0.434) 1.276 5.537 ( 0.422 -0.447 1.617) 1.730 5.575 ( 0.340 0.177 0.711) 0.808 5.595 ( 0.794 0.066 0.067) 0.800 5.642 ( -0.001 1.566 -0.338) 1.602 5.739 ( -5.233 -1.469 -2.267) 5.889 5.817 ( -0.340 -4.440 -3.773) 5.837 10.405 ( -0.196 0.467 0.298) 0.587 10.422 ( 0.249 0.038 -0.327) 0.413 10.801 ( 0.594 -1.415 2.553) 2.979 10.936 ( 1.090 1.424 0.165) 1.801 10.967 ( 1.092 0.324 0.227) 1.162 11.031 ( -0.249 0.797 1.056) 1.346 11.131 ( -0.075 -4.162 -1.937) 4.592 11.222 ( -3.450 0.657 -3.292) 4.814 ======================= Grid point 95 (38/52) ======================= q-point: (-0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 15.387 6.119) 16.559 1.339 ( 0.000 12.211 -0.691) 12.231 1.358 ( 0.000 10.056 16.347) 19.193 1.554 ( 0.000 2.955 13.270) 13.595 1.585 ( 0.000 6.690 -1.332) 6.822 1.787 ( 0.000 5.052 5.155) 7.218 1.841 ( 0.000 4.500 -4.185) 6.145 1.857 ( 0.000 9.194 7.258) 11.714 2.004 ( 0.000 4.464 5.996) 7.475 2.039 ( 0.000 5.081 5.138) 7.227 2.177 ( 0.000 3.598 -8.413) 9.150 2.247 ( -0.000 -7.275 1.129) 7.362 2.669 ( -0.000 -7.382 3.314) 8.092 2.774 ( 0.000 4.295 2.341) 4.892 2.846 ( 0.000 0.033 -0.721) 0.722 3.036 ( -0.000 -3.399 -3.375) 4.790 3.132 ( -0.000 -0.802 -2.441) 2.570 3.259 ( 0.000 2.539 -9.680) 10.007 3.323 ( -0.000 -12.037 0.307) 12.041 3.418 ( -0.000 -9.533 -0.806) 9.567 3.447 ( -0.000 -3.352 -9.179) 9.772 3.534 ( -0.000 -4.953 -10.087) 11.238 3.772 ( 0.000 0.561 0.300) 0.636 3.833 ( -0.000 -0.273 -1.304) 1.332 4.047 ( -0.000 -2.033 0.877) 2.214 4.082 ( -0.000 -3.051 0.969) 3.201 4.133 ( 0.000 0.248 1.849) 1.866 4.230 ( -0.000 -0.896 -1.231) 1.523 4.469 ( 0.000 4.143 5.137) 6.599 4.548 ( 0.000 1.152 4.511) 4.656 5.208 ( 0.000 1.667 1.482) 2.231 5.243 ( 0.000 2.094 -0.877) 2.270 5.272 ( 0.000 2.190 0.843) 2.346 5.341 ( 0.000 3.083 -0.414) 3.111 5.557 ( -0.000 -1.035 2.274) 2.499 5.575 ( 0.000 0.450 -0.071) 0.456 5.596 ( -0.000 -0.688 0.791) 1.049 5.646 ( 0.000 1.192 -2.633) 2.890 5.688 ( -0.000 -1.179 0.812) 1.432 5.929 ( -0.000 -8.329 -4.574) 9.503 10.397 ( 0.000 0.255 0.181) 0.312 10.424 ( 0.000 0.083 -0.584) 0.590 10.828 ( -0.000 -1.104 1.368) 1.758 10.919 ( 0.000 2.236 -0.929) 2.422 10.951 ( 0.000 0.248 2.964) 2.974 11.063 ( -0.000 -2.095 1.733) 2.719 11.173 ( 0.000 1.244 -3.867) 4.062 11.195 ( -0.000 -4.452 -2.107) 4.925 ======================= Grid point 101 (39/52) ======================= q-point: (-0.50 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 0.000 0.000 3.949) 3.949 1.489 ( -0.000 -0.000 17.277) 17.277 1.525 ( -0.000 -0.000 1.713) 1.713 1.633 ( -0.000 -0.000 18.001) 18.001 1.739 ( -0.000 -0.000 1.409) 1.409 1.852 ( -0.000 -0.000 2.847) 2.847 1.891 ( 0.000 0.000 -4.873) 4.873 1.899 ( 0.000 0.000 7.284) 7.284 2.108 ( -0.000 -0.000 5.513) 5.513 2.140 ( 0.000 0.000 -0.244) 0.244 2.150 ( -0.000 -0.000 -0.330) 0.330 2.336 ( -0.000 -0.000 -5.892) 5.892 2.564 ( -0.000 -0.000 3.494) 3.494 2.803 ( -0.000 -0.000 -3.415) 3.415 2.882 ( -0.000 -0.000 -1.472) 1.472 2.936 ( -0.000 -0.000 -1.067) 1.067 3.053 ( -0.000 -0.000 0.354) 0.354 3.095 ( -0.000 -0.000 1.661) 1.661 3.274 ( -0.000 -0.000 -0.494) 0.494 3.330 ( -0.000 -0.000 -11.162) 11.162 3.367 ( -0.000 -0.000 -11.645) 11.645 3.473 ( 0.000 0.000 -8.991) 8.991 3.779 ( -0.000 -0.000 0.109) 0.109 3.846 ( -0.000 -0.000 -2.548) 2.548 3.961 ( -0.000 -0.000 0.841) 0.841 4.069 ( -0.000 -0.000 -0.823) 0.823 4.141 ( -0.000 -0.000 1.466) 1.466 4.210 ( -0.000 -0.000 -0.535) 0.535 4.537 ( -0.000 -0.000 5.929) 5.929 4.558 ( -0.000 -0.000 6.948) 6.948 5.245 ( -0.000 -0.000 -0.753) 0.753 5.278 ( -0.000 -0.000 -0.903) 0.903 5.300 ( -0.000 -0.000 1.400) 1.400 5.389 ( -0.000 -0.000 -0.634) 0.634 5.536 ( -0.000 -0.000 1.547) 1.547 5.581 ( -0.000 -0.000 0.197) 0.197 5.621 ( -0.000 -0.000 0.460) 0.460 5.654 ( -0.000 -0.000 1.240) 1.240 5.665 ( -0.000 -0.000 -2.642) 2.642 5.772 ( 0.000 0.000 -2.941) 2.941 10.407 ( -0.000 -0.000 0.400) 0.400 10.425 ( -0.000 -0.000 -0.250) 0.250 10.795 ( -0.000 -0.000 3.304) 3.304 10.955 ( -0.000 -0.000 3.208) 3.208 10.995 ( -0.000 -0.000 -1.272) 1.272 11.018 ( -0.000 -0.000 1.139) 1.139 11.102 ( -0.000 -0.000 -3.131) 3.131 11.193 ( -0.000 -0.000 -4.153) 4.153 ======================= Grid point 117 (40/52) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 0.000 7.490) 7.490 0.563 ( 0.000 0.000 -1.846) 1.846 0.826 ( 0.000 0.000 12.359) 12.359 1.041 ( 0.000 0.000 -10.706) 10.706 1.351 ( 0.000 0.000 -3.693) 3.693 1.355 ( 0.000 0.000 -4.031) 4.031 1.697 ( 0.000 0.000 8.547) 8.547 1.752 ( 0.000 0.000 1.131) 1.131 2.063 ( 0.000 0.000 14.805) 14.805 2.198 ( 0.000 0.000 10.746) 10.746 2.258 ( 0.000 0.000 -5.260) 5.260 2.373 ( 0.000 0.000 -7.890) 7.890 2.884 ( 0.000 0.000 6.660) 6.660 2.893 ( 0.000 0.000 8.169) 8.169 2.929 ( 0.000 0.000 0.791) 0.791 2.975 ( 0.000 0.000 -3.251) 3.251 2.988 ( 0.000 0.000 -5.089) 5.089 3.076 ( 0.000 0.000 -8.999) 8.999 3.512 ( 0.000 0.000 -3.616) 3.616 3.525 ( 0.000 0.000 -6.432) 6.432 3.607 ( 0.000 0.000 0.046) 0.046 3.612 ( 0.000 0.000 -0.436) 0.436 4.031 ( 0.000 0.000 1.813) 1.813 4.067 ( 0.000 0.000 -2.097) 2.097 4.083 ( 0.000 0.000 4.361) 4.361 4.149 ( 0.000 0.000 -2.157) 2.157 4.162 ( 0.000 0.000 1.078) 1.078 4.190 ( 0.000 0.000 -2.345) 2.345 4.437 ( 0.000 0.000 1.934) 1.934 4.441 ( 0.000 0.000 1.262) 1.262 5.074 ( 0.000 0.000 -0.018) 0.018 5.082 ( 0.000 0.000 -0.827) 0.827 5.213 ( 0.000 0.000 1.010) 1.010 5.220 ( 0.000 0.000 0.435) 0.435 5.555 ( 0.000 0.000 0.662) 0.662 5.576 ( 0.000 0.000 -1.584) 1.584 5.596 ( 0.000 0.000 0.899) 0.899 5.613 ( 0.000 0.000 -1.131) 1.131 5.939 ( 0.000 0.000 7.640) 7.640 6.094 ( 0.000 0.000 -8.583) 8.583 10.415 ( 0.000 0.000 0.511) 0.511 10.425 ( 0.000 0.000 -0.602) 0.602 10.803 ( 0.000 0.000 2.828) 2.828 10.861 ( 0.000 0.000 -3.398) 3.398 10.990 ( 0.000 0.000 3.069) 3.069 11.052 ( 0.000 0.000 -3.459) 3.459 11.247 ( 0.000 0.000 4.334) 4.334 11.323 ( 0.000 0.000 -3.740) 3.740 ======================= Grid point 118 (41/52) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 11.919 -4.856 7.176) 14.736 0.744 ( 10.481 -8.057 -1.409) 13.294 1.005 ( 10.130 -10.222 7.978) 16.455 1.159 ( 5.427 -7.130 -8.185) 12.136 1.391 ( 4.412 -1.592 0.067) 4.691 1.447 ( 5.652 -4.624 -5.381) 9.071 1.719 ( 2.116 -1.375 8.761) 9.118 1.791 ( 2.119 -2.337 1.413) 3.457 2.004 ( -4.513 0.466 12.462) 13.262 2.194 ( -2.679 2.552 -2.086) 4.248 2.258 ( 3.655 -0.310 4.824) 6.060 2.378 ( 1.125 1.519 -5.109) 5.447 2.782 ( -6.310 0.752 6.820) 9.321 2.869 ( -5.029 0.741 -1.940) 5.441 2.951 ( 1.604 0.924 2.855) 3.403 2.977 ( 1.218 0.250 -1.958) 2.319 3.025 ( 2.080 -1.827 -1.863) 3.337 3.100 ( 3.431 1.565 -5.954) 7.048 3.448 ( -5.081 2.635 -3.388) 6.651 3.465 ( -4.943 1.549 -4.370) 6.777 3.648 ( 4.106 0.009 0.245) 4.113 3.669 ( 4.805 -0.507 -2.253) 5.331 3.950 ( -6.773 1.571 2.200) 7.293 3.992 ( -6.707 1.214 -2.269) 7.184 4.069 ( 0.983 2.032 3.398) 4.079 4.123 ( 0.541 2.398 -1.973) 3.152 4.191 ( 1.691 -0.171 0.929) 1.937 4.219 ( 1.275 -0.721 -1.980) 2.463 4.417 ( -1.698 -0.309 2.596) 3.118 4.437 ( -1.944 -0.789 0.307) 2.120 5.130 ( 2.801 -3.032 0.786) 4.202 5.147 ( 3.452 -3.997 -0.845) 5.349 5.208 ( 0.343 0.225 1.454) 1.511 5.223 ( 0.543 -0.213 0.072) 0.588 5.554 ( -0.228 0.282 0.354) 0.507 5.570 ( -0.739 0.057 -1.433) 1.613 5.598 ( 0.457 -0.060 1.046) 1.144 5.620 ( 0.526 -0.228 -1.417) 1.529 5.895 ( -2.901 2.527 7.262) 8.218 6.046 ( -3.290 2.738 -8.584) 9.592 10.410 ( -0.061 0.455 0.421) 0.623 10.420 ( -0.146 0.516 -0.565) 0.779 10.810 ( 0.167 -0.703 2.526) 2.627 10.862 ( -0.147 -0.078 -2.824) 2.829 10.981 ( -1.190 -0.429 2.543) 2.840 11.034 ( -2.367 -0.499 -2.976) 3.835 11.241 ( 0.523 1.127 3.775) 3.974 11.310 ( 0.009 1.641 -3.452) 3.823 ======================= Grid point 119 (42/52) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 8.594 -5.363 7.526) 12.621 1.012 ( 8.901 -5.404 -3.270) 10.914 1.253 ( 2.861 -3.263 2.327) 4.925 1.329 ( 4.837 -3.717 -4.176) 7.392 1.510 ( 5.243 -3.786 7.952) 10.250 1.624 ( 4.947 -4.395 -0.238) 6.622 1.802 ( 2.614 -2.387 4.778) 5.947 1.867 ( 3.061 -5.855 6.974) 9.607 1.994 ( 1.312 -1.912 1.160) 2.593 2.117 ( -1.145 1.383 -4.905) 5.224 2.313 ( 2.652 0.549 4.116) 4.928 2.348 ( -0.700 3.057 0.514) 3.178 2.699 ( -3.722 -1.345 4.124) 5.716 2.777 ( -3.961 1.257 -3.956) 5.737 2.934 ( -0.478 1.988 1.489) 2.530 2.986 ( -0.855 0.133 -4.610) 4.691 3.068 ( 1.423 0.970 -0.604) 1.825 3.122 ( 2.006 0.858 -3.443) 4.076 3.301 ( -5.612 4.003 -0.671) 6.926 3.349 ( -4.207 2.785 -4.116) 6.512 3.707 ( 2.450 -0.193 1.657) 2.964 3.740 ( 2.059 -0.627 -1.709) 2.748 3.842 ( -3.070 1.741 2.053) 4.083 3.887 ( -2.296 1.337 -2.831) 3.882 4.057 ( 1.287 1.821 2.356) 3.244 4.094 ( -1.001 0.712 -1.082) 1.637 4.214 ( 0.306 -0.744 0.362) 0.882 4.237 ( -1.848 -2.243 -1.917) 3.481 4.399 ( -0.336 0.335 1.646) 1.713 4.414 ( -1.190 0.163 0.132) 1.209 5.190 ( 0.657 -0.655 2.572) 2.734 5.205 ( 0.340 -0.718 0.890) 1.193 5.263 ( 2.726 -2.379 1.176) 3.805 5.290 ( 3.731 -3.551 -1.341) 5.322 5.542 ( -0.278 0.412 0.279) 0.570 5.555 ( -0.937 -0.031 -1.276) 1.583 5.606 ( 0.201 -0.164 1.227) 1.254 5.633 ( 0.604 -0.007 -1.316) 1.448 5.802 ( -2.686 2.443 4.712) 5.948 5.925 ( -4.921 4.176 -7.769) 10.100 10.402 ( -0.055 0.469 0.222) 0.522 10.409 ( -0.187 0.507 -0.483) 0.725 10.822 ( -0.062 -0.591 1.491) 1.605 10.855 ( -0.601 0.158 -1.952) 2.049 10.976 ( -0.507 -0.839 1.570) 1.850 11.008 ( -1.701 -0.588 -1.491) 2.337 11.235 ( 0.504 0.558 2.066) 2.199 11.279 ( -0.290 2.117 -2.383) 3.201 ======================= Grid point 120 (43/52) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 0.000 -0.000 6.746) 6.746 1.120 ( 0.000 0.000 0.126) 0.126 1.289 ( 0.000 0.000 -0.848) 0.848 1.350 ( 0.000 -0.000 -4.885) 4.885 1.625 ( 0.000 -0.000 13.312) 13.312 1.651 ( 0.000 -0.000 9.661) 9.661 1.904 ( -0.000 0.000 -4.528) 4.528 1.921 ( 0.000 -0.000 -4.734) 4.734 2.066 ( -0.000 0.000 4.634) 4.634 2.095 ( 0.000 -0.000 2.538) 2.538 2.306 ( 0.000 -0.000 2.530) 2.530 2.323 ( 0.000 -0.000 1.082) 1.082 2.705 ( 0.000 -0.000 -0.974) 0.974 2.727 ( 0.000 -0.000 -2.480) 2.480 2.901 ( 0.000 -0.000 1.639) 1.639 2.953 ( 0.000 -0.000 -3.819) 3.819 3.068 ( 0.000 -0.000 -2.424) 2.424 3.123 ( 0.000 -0.000 -7.051) 7.051 3.232 ( -0.000 -0.000 3.223) 3.223 3.291 ( 0.000 -0.000 -2.728) 2.728 3.722 ( 0.000 -0.000 3.309) 3.309 3.752 ( 0.000 -0.000 -0.225) 0.225 3.810 ( 0.000 -0.000 1.962) 1.962 3.874 ( 0.000 -0.000 -4.496) 4.496 4.056 ( -0.000 -0.000 1.673) 1.673 4.080 ( 0.000 0.000 -0.488) 0.488 4.223 ( 0.000 -0.000 -0.625) 0.625 4.232 ( 0.000 -0.000 -1.365) 1.365 4.397 ( -0.000 -0.000 0.784) 0.784 4.402 ( 0.000 -0.000 0.361) 0.361 5.205 ( 0.000 -0.000 1.600) 1.600 5.206 ( 0.000 0.000 2.123) 2.123 5.313 ( 0.000 -0.000 2.276) 2.276 5.351 ( 0.000 -0.000 -1.234) 1.234 5.539 ( 0.000 -0.000 -0.149) 0.149 5.546 ( -0.000 -0.000 -0.939) 0.939 5.615 ( -0.000 -0.000 2.005) 2.005 5.625 ( 0.000 -0.000 1.169) 1.169 5.799 ( 0.000 -0.000 -3.674) 3.674 5.805 ( -0.000 0.000 -3.766) 3.766 10.398 ( 0.000 -0.000 0.113) 0.113 10.403 ( 0.000 -0.000 -0.443) 0.443 10.826 ( 0.000 -0.000 0.550) 0.550 10.846 ( 0.000 -0.000 -1.562) 1.562 10.982 ( 0.000 -0.000 1.218) 1.218 10.998 ( 0.000 -0.000 -0.300) 0.300 11.245 ( 0.000 -0.000 -0.314) 0.314 11.249 ( -0.000 0.000 -0.476) 0.476 ======================= Grid point 125 (44/52) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 18.182 -0.000 3.188) 18.459 0.917 ( 16.694 -0.000 3.818) 17.125 1.144 ( 15.539 -0.000 3.738) 15.982 1.257 ( 11.738 -0.000 -7.411) 13.882 1.472 ( 6.886 -0.000 2.941) 7.488 1.529 ( 8.319 -0.000 -2.909) 8.813 1.752 ( 3.571 -0.000 10.307) 10.908 1.832 ( 4.433 -0.000 -0.656) 4.481 1.933 ( -3.752 0.000 11.264) 11.872 2.152 ( -4.344 0.000 -9.165) 10.143 2.305 ( 2.654 -0.000 8.038) 8.464 2.403 ( 0.006 -0.000 -3.216) 3.216 2.691 ( -5.591 0.000 6.521) 8.590 2.791 ( -5.057 0.000 -4.872) 7.022 2.952 ( -0.777 0.000 -0.705) 1.049 2.992 ( 0.150 -0.000 -3.625) 3.629 3.063 ( 3.204 -0.000 5.004) 5.942 3.158 ( 1.870 -0.000 -3.771) 4.209 3.388 ( -5.633 0.000 -3.835) 6.815 3.396 ( -5.639 0.000 -3.669) 6.728 3.707 ( 3.392 -0.000 0.386) 3.414 3.732 ( 3.487 -0.000 -2.561) 4.326 3.818 ( -9.205 0.000 1.438) 9.317 3.859 ( -9.509 0.000 -2.757) 9.901 4.062 ( -3.781 0.000 3.734) 5.314 4.115 ( -3.270 0.000 -1.781) 3.724 4.204 ( 1.192 -0.000 1.971) 2.303 4.248 ( 1.882 -0.000 -2.623) 3.228 4.413 ( 1.908 -0.000 2.747) 3.345 4.442 ( 1.761 -0.000 -0.471) 1.823 5.160 ( 3.291 -0.000 0.833) 3.395 5.172 ( 2.263 -0.000 -0.118) 2.266 5.225 ( 3.050 -0.000 1.649) 3.468 5.243 ( 1.907 -0.000 0.207) 1.919 5.559 ( -0.793 0.000 -0.902) 1.202 5.559 ( 0.047 -0.000 -0.623) 0.624 5.600 ( 0.181 -0.000 1.494) 1.505 5.629 ( 0.848 -0.000 -1.893) 2.074 5.849 ( -4.827 0.000 6.458) 8.063 5.992 ( -5.900 0.000 -8.450) 10.306 10.414 ( 0.000 -0.000 0.375) 0.375 10.422 ( -0.166 0.000 -0.462) 0.491 10.811 ( 0.462 -0.000 2.836) 2.874 10.859 ( -0.211 0.000 -1.842) 1.854 10.963 ( -0.195 0.000 0.266) 0.330 10.989 ( -2.482 0.000 -1.960) 3.163 11.246 ( -0.901 0.000 3.551) 3.664 11.312 ( -1.287 0.000 -3.448) 3.680 ======================= Grid point 126 (45/52) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 13.815 5.516 6.147) 16.095 1.189 ( 13.487 2.065 -2.917) 13.953 1.360 ( 9.822 2.237 4.182) 10.907 1.447 ( 10.677 1.186 -4.487) 11.642 1.579 ( 5.888 0.867 8.218) 10.147 1.674 ( 6.527 -1.845 1.371) 6.920 1.826 ( 2.645 -0.397 4.952) 5.628 1.859 ( 4.061 -1.987 6.885) 8.236 1.981 ( 2.247 -4.027 0.276) 4.619 2.106 ( -0.454 -1.033 -7.019) 7.110 2.327 ( -0.762 -0.191 4.793) 4.857 2.367 ( -2.270 2.558 -0.027) 3.420 2.633 ( -1.831 -1.335 5.443) 5.896 2.728 ( -2.520 -0.387 -5.408) 5.979 2.942 ( -1.313 -0.189 -2.154) 2.529 2.960 ( -2.572 1.816 -3.431) 4.657 3.106 ( 1.309 0.055 1.401) 1.918 3.150 ( -0.857 1.638 -1.841) 2.608 3.270 ( -5.083 2.811 -1.762) 6.070 3.303 ( -4.584 0.255 -3.974) 6.072 3.682 ( -6.720 -1.948 1.980) 7.272 3.715 ( -8.437 -3.467 -1.133) 9.191 3.769 ( 1.526 -0.736 0.325) 1.726 3.803 ( -0.741 -2.472 -3.420) 4.285 4.000 ( -4.095 -1.288 3.445) 5.504 4.060 ( -3.599 -0.718 -2.546) 4.467 4.225 ( 1.738 0.569 2.108) 2.791 4.267 ( 1.214 0.358 -2.117) 2.467 4.448 ( 4.063 2.166 2.071) 5.048 4.469 ( 3.738 2.563 -0.167) 4.535 5.195 ( 1.004 -0.191 2.076) 2.314 5.210 ( 1.504 -0.424 0.321) 1.595 5.281 ( 2.397 -0.934 1.664) 3.065 5.305 ( 3.369 -2.049 -0.721) 4.009 5.545 ( -0.283 0.359 -0.130) 0.476 5.556 ( 0.376 0.484 -0.948) 1.129 5.605 ( 0.108 -0.207 1.952) 1.966 5.643 ( 0.588 0.213 -1.882) 1.984 5.771 ( -3.473 0.195 3.638) 5.034 5.877 ( -6.392 1.713 -7.158) 9.749 10.410 ( 0.074 0.524 0.182) 0.559 10.415 ( -0.126 0.513 -0.285) 0.600 10.821 ( 0.630 -0.162 2.172) 2.268 10.858 ( 0.546 0.419 -1.624) 1.764 10.961 ( -0.235 -0.414 0.465) 0.665 10.984 ( 0.550 -1.073 -1.765) 2.138 11.222 ( -2.149 -0.409 2.810) 3.561 11.276 ( -2.485 0.598 -2.896) 3.863 ======================= Grid point 127 (46/52) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 4.362 8.905 6.265) 11.730 1.244 ( 4.258 9.226 -2.560) 10.478 1.404 ( 7.086 7.450 2.566) 10.597 1.485 ( 6.956 8.334 -4.412) 11.718 1.655 ( 2.504 0.997 11.286) 11.604 1.698 ( 1.874 4.394 9.933) 11.022 1.906 ( 1.434 -0.909 -4.208) 4.538 1.938 ( 0.715 0.531 -2.865) 3.001 2.054 ( 2.185 -3.194 4.511) 5.943 2.103 ( -2.698 3.722 -0.346) 4.609 2.281 ( -2.279 -0.105 3.438) 4.126 2.303 ( -2.916 0.437 1.223) 3.193 2.682 ( 1.966 -4.015 1.780) 4.812 2.740 ( 1.655 -1.057 -3.777) 4.257 2.880 ( -1.562 -0.187 1.957) 2.511 2.947 ( -0.306 -1.356 -5.247) 5.428 3.077 ( -0.675 1.774 -2.300) 2.982 3.117 ( -1.223 0.729 -6.386) 6.542 3.225 ( 0.583 -1.405 1.710) 2.288 3.270 ( -0.796 -2.125 -2.785) 3.593 3.627 ( -7.972 -6.319 2.853) 10.565 3.674 ( -7.388 -6.485 -1.380) 9.927 3.789 ( 0.815 0.343 0.251) 0.919 3.805 ( -1.950 -1.161 -1.680) 2.823 3.995 ( 0.212 -2.004 1.878) 2.755 4.044 ( -0.625 -2.179 -2.901) 3.682 4.239 ( 0.128 -0.065 2.001) 2.006 4.272 ( -1.332 -0.728 -1.315) 2.009 4.470 ( 4.623 4.467 1.547) 6.612 4.483 ( 4.723 3.947 0.254) 6.160 5.206 ( 0.405 0.401 2.218) 2.290 5.220 ( 0.604 0.782 0.554) 1.133 5.315 ( 0.103 0.281 1.914) 1.937 5.350 ( -0.227 0.146 -1.218) 1.248 5.545 ( 0.821 0.304 0.591) 1.057 5.564 ( 1.218 0.291 -1.291) 1.799 5.611 ( -0.185 -0.312 2.115) 2.146 5.628 ( -0.302 0.699 0.708) 1.039 5.767 ( -3.115 -0.297 -2.319) 3.895 5.791 ( 1.041 -3.376 -4.116) 5.424 10.402 ( 0.026 0.511 0.197) 0.549 10.408 ( 0.163 0.401 -0.416) 0.600 10.834 ( 0.909 0.121 1.270) 1.566 10.863 ( 1.298 0.879 -1.831) 2.410 10.982 ( 1.086 -0.891 1.769) 2.259 11.009 ( 1.400 -0.269 -0.961) 1.720 11.205 ( -2.258 -2.313 0.590) 3.286 11.226 ( -3.018 -0.101 -1.591) 3.413 ======================= Grid point 128 (47/52) ======================= q-point: (-0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -1.861 14.308 7.690) 16.350 1.093 ( -0.779 13.680 -3.509) 14.144 1.370 ( 2.688 11.169 3.035) 11.882 1.440 ( 4.165 11.115 -1.872) 12.017 1.534 ( -2.624 8.012 4.769) 9.686 1.650 ( -3.362 7.639 -1.885) 8.556 1.813 ( -2.669 4.463 5.297) 7.423 1.922 ( -1.086 5.502 1.373) 5.774 2.011 ( 0.939 1.535 4.815) 5.140 2.108 ( 1.827 -2.617 -0.132) 3.194 2.234 ( -5.374 -0.812 5.321) 7.606 2.303 ( -0.364 -3.421 -2.081) 4.021 2.772 ( 4.032 -0.277 2.296) 4.648 2.798 ( 3.235 -3.847 0.198) 5.031 2.892 ( -2.100 -2.228 3.550) 4.688 2.974 ( -0.276 -1.717 -5.247) 5.528 3.046 ( -1.390 0.753 -3.118) 3.496 3.089 ( -1.378 0.901 -6.460) 6.666 3.335 ( 6.659 -4.525 -1.112) 8.127 3.362 ( 5.405 -5.303 -3.026) 8.154 3.598 ( -7.741 -5.745 1.058) 9.698 3.637 ( -8.707 -5.377 -2.819) 10.615 3.803 ( 0.588 -3.008 1.856) 3.583 3.835 ( 0.703 -4.362 -1.345) 4.618 4.047 ( 3.055 -0.861 2.219) 3.873 4.094 ( 2.349 -1.611 -2.492) 3.784 4.214 ( -3.028 0.457 1.652) 3.480 4.242 ( -3.143 -0.307 -1.223) 3.386 4.467 ( 3.171 3.829 3.216) 5.921 4.504 ( 4.344 3.486 -0.578) 5.599 5.202 ( 0.720 1.123 1.702) 2.162 5.215 ( 0.313 0.692 0.414) 0.865 5.268 ( -2.134 3.307 0.977) 4.055 5.293 ( -2.607 3.780 -1.381) 4.795 5.555 ( 1.179 0.487 0.751) 1.481 5.576 ( 1.069 0.549 -1.484) 1.910 5.602 ( -0.610 0.082 0.991) 1.167 5.621 ( -0.856 -0.030 -0.883) 1.231 5.782 ( 1.070 -4.077 5.221) 6.710 5.906 ( 2.361 -6.153 -7.321) 9.850 10.399 ( 0.076 -0.031 0.298) 0.309 10.408 ( 0.196 -0.013 -0.609) 0.640 10.839 ( 0.560 0.982 1.290) 1.715 10.869 ( 0.656 0.576 -1.787) 1.989 10.999 ( 0.903 0.579 2.899) 3.091 11.048 ( 2.821 0.028 -1.999) 3.458 11.189 ( -2.861 -1.947 1.396) 3.732 11.227 ( -1.147 -3.673 -2.205) 4.435 ======================= Grid point 129 (48/52) ======================= q-point: (-0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 14.880 8.910) 17.343 0.861 ( 0.000 15.224 -4.515) 15.879 1.134 ( 0.000 16.709 9.709) 19.325 1.301 ( 0.000 14.792 -7.922) 16.780 1.402 ( 0.000 4.740 1.005) 4.845 1.486 ( 0.000 6.856 -7.426) 10.107 1.732 ( 0.000 3.067 9.008) 9.515 1.830 ( 0.000 5.015 0.739) 5.069 2.038 ( -0.000 -0.917 11.717) 11.753 2.180 ( -0.000 -0.908 10.215) 10.255 2.196 ( -0.000 -3.977 -3.557) 5.336 2.341 ( -0.000 -2.244 -6.795) 7.156 2.843 ( -0.000 -1.631 8.492) 8.647 2.867 ( -0.000 -1.323 3.669) 3.900 2.909 ( -0.000 -4.258 -0.783) 4.329 2.969 ( 0.000 1.712 -1.774) 2.465 3.024 ( -0.000 -0.738 -6.667) 6.707 3.058 ( 0.000 1.314 -7.357) 7.474 3.462 ( -0.000 -2.833 -1.993) 3.464 3.502 ( -0.000 -2.046 -5.889) 6.234 3.575 ( -0.000 -3.103 1.026) 3.268 3.605 ( -0.000 -2.183 -2.033) 2.983 3.905 ( -0.000 -8.737 2.673) 9.137 3.946 ( -0.000 -9.018 -1.582) 9.156 4.075 ( 0.000 1.763 2.537) 3.089 4.125 ( 0.000 1.529 -2.742) 3.139 4.170 ( -0.000 -0.019 2.004) 2.005 4.209 ( 0.000 0.137 -2.081) 2.086 4.451 ( 0.000 2.055 4.140) 4.622 4.496 ( 0.000 2.787 -0.662) 2.865 5.171 ( 0.000 5.087 0.836) 5.156 5.193 ( 0.000 5.558 -1.317) 5.711 5.202 ( 0.000 0.217 1.399) 1.416 5.221 ( -0.000 -0.131 -0.271) 0.301 5.561 ( 0.000 0.410 0.479) 0.630 5.580 ( 0.000 0.369 -1.531) 1.575 5.591 ( 0.000 0.020 1.309) 1.309 5.616 ( -0.000 -0.165 -1.187) 1.199 5.864 ( -0.000 -4.543 7.218) 8.528 6.013 ( -0.000 -5.186 -8.321) 9.804 10.404 ( -0.000 -0.438 0.359) 0.566 10.413 ( -0.000 -0.458 -0.623) 0.773 10.825 ( 0.000 1.269 1.911) 2.294 10.867 ( 0.000 0.338 -2.483) 2.506 10.999 ( 0.000 0.534 3.379) 3.421 11.066 ( 0.000 0.887 -3.763) 3.866 11.204 ( -0.000 -2.757 3.913) 4.787 11.271 ( -0.000 -3.250 -3.219) 4.575 ======================= Grid point 132 (49/52) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 7.565 -0.000 4.365) 8.734 1.402 ( 10.315 -0.000 -1.681) 10.451 1.565 ( 12.251 -0.000 5.159) 13.293 1.615 ( 7.244 -0.000 3.371) 7.990 1.722 ( 7.362 -0.000 4.286) 8.519 1.741 ( 7.055 -0.000 -0.904) 7.113 1.863 ( 2.616 -0.000 6.701) 7.194 1.919 ( -0.201 0.000 -0.443) 0.487 1.975 ( 5.718 -0.000 4.955) 7.567 2.100 ( 1.581 -0.000 -6.484) 6.674 2.300 ( -2.203 0.000 4.996) 5.461 2.350 ( -2.941 0.000 -1.295) 3.213 2.609 ( 0.612 -0.000 5.856) 5.888 2.702 ( -0.101 0.000 -5.103) 5.104 2.904 ( -1.909 0.000 -2.734) 3.334 2.939 ( -4.000 0.000 -5.284) 6.628 3.099 ( -1.314 0.000 2.273) 2.625 3.143 ( -1.606 0.000 -2.308) 2.812 3.208 ( -4.855 0.000 -1.506) 5.083 3.240 ( -2.656 0.000 -5.185) 5.825 3.503 ( -11.254 0.000 1.011) 11.299 3.530 ( -8.120 0.000 -1.283) 8.220 3.787 ( 0.567 -0.000 0.895) 1.060 3.808 ( 0.746 -0.000 -2.081) 2.211 3.954 ( -0.220 0.000 2.535) 2.544 4.011 ( -1.377 0.000 -2.967) 3.271 4.234 ( -0.800 0.000 1.203) 1.445 4.254 ( -2.273 0.000 -0.793) 2.407 4.546 ( 5.215 -0.000 2.341) 5.716 4.558 ( 4.150 -0.000 0.952) 4.258 5.216 ( 1.411 -0.000 1.438) 2.015 5.234 ( 1.489 -0.000 -0.384) 1.538 5.305 ( 1.641 -0.000 2.214) 2.756 5.336 ( 2.337 -0.000 -1.099) 2.583 5.549 ( 0.477 -0.000 0.649) 0.806 5.567 ( 0.805 -0.000 -1.065) 1.335 5.604 ( -0.155 0.000 2.345) 2.350 5.656 ( 0.421 -0.000 -3.147) 3.175 5.716 ( -2.755 0.000 2.756) 3.897 5.791 ( -5.511 0.000 -5.214) 7.587 10.416 ( -0.081 0.000 0.005) 0.081 10.416 ( 0.061 0.000 -0.010) 0.062 10.835 ( 1.263 -0.000 3.151) 3.395 10.885 ( 2.270 -0.000 -2.085) 3.082 10.960 ( 0.733 -0.000 1.056) 1.285 10.996 ( 1.768 -0.000 -2.882) 3.381 11.167 ( -3.939 0.000 3.216) 5.085 11.227 ( -3.956 0.000 -3.194) 5.085 ======================= Grid point 133 (50/52) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 1.882 8.507 5.689) 10.406 1.436 ( 2.465 7.805 -3.568) 8.929 1.652 ( 6.153 7.198 5.504) 10.953 1.704 ( 6.263 3.690 3.545) 8.087 1.745 ( 4.402 5.067 4.013) 7.820 1.826 ( 2.513 6.851 4.875) 8.776 1.892 ( 0.479 -3.188 0.360) 3.244 1.965 ( 3.141 -0.232 -1.251) 3.389 2.069 ( 4.234 -0.932 3.963) 5.874 2.124 ( 0.900 1.281 -2.663) 3.089 2.246 ( -4.003 1.355 2.659) 4.993 2.257 ( -5.230 2.975 0.822) 6.073 2.658 ( 1.876 -3.250 4.902) 6.173 2.741 ( 2.401 -2.984 -3.773) 5.376 2.858 ( -2.435 1.139 -0.614) 2.757 2.905 ( -0.789 -2.745 -5.423) 6.129 3.077 ( -1.727 0.155 -1.161) 2.087 3.115 ( -0.325 0.960 -5.391) 5.485 3.195 ( -0.101 -4.178 -0.132) 4.181 3.230 ( 1.479 -2.161 -3.532) 4.397 3.385 ( -8.627 -5.170 1.945) 10.244 3.445 ( -8.240 -4.563 -3.592) 10.081 3.788 ( -0.214 0.015 0.814) 0.842 3.806 ( 0.018 0.496 -1.303) 1.394 3.993 ( 2.466 -2.386 1.522) 3.754 4.026 ( 1.797 -1.457 -1.767) 2.911 4.208 ( -3.344 -0.343 0.642) 3.422 4.217 ( -2.220 -0.695 -0.295) 2.345 4.586 ( 2.284 2.865 2.528) 4.451 4.599 ( 3.291 2.028 1.322) 4.086 5.229 ( 1.026 0.738 1.117) 1.687 5.245 ( 0.783 0.935 -0.569) 1.346 5.323 ( 0.282 0.454 1.943) 2.015 5.357 ( 0.285 0.763 -1.410) 1.629 5.565 ( 1.289 -0.230 1.172) 1.757 5.586 ( 1.340 0.007 -0.961) 1.649 5.600 ( -0.626 -0.284 1.933) 2.052 5.633 ( -1.132 1.259 -1.129) 2.035 5.708 ( -1.994 -1.662 0.048) 2.596 5.747 ( -0.233 -2.922 -3.470) 4.543 10.410 ( -0.054 0.490 0.298) 0.576 10.416 ( 0.122 0.308 -0.348) 0.480 10.855 ( 1.152 0.208 3.071) 3.286 10.909 ( 1.787 1.762 -2.537) 3.568 10.994 ( 2.339 -1.067 2.171) 3.364 11.032 ( 2.259 -0.512 -1.380) 2.697 11.120 ( -3.605 -2.524 1.167) 4.552 11.162 ( -4.369 -0.264 -2.965) 5.286 ======================= Grid point 134 (51/52) ======================= q-point: (-0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 13.943 7.238) 15.710 1.297 ( 0.000 12.807 -4.404) 13.543 1.601 ( 0.000 7.950 3.636) 8.742 1.609 ( 0.000 13.059 10.442) 16.721 1.712 ( 0.000 7.386 -7.643) 10.629 1.723 ( 0.000 10.398 0.548) 10.413 1.847 ( 0.000 4.156 6.019) 7.314 1.977 ( 0.000 2.355 -4.333) 4.932 2.071 ( 0.000 4.418 5.677) 7.193 2.117 ( 0.000 1.568 2.341) 2.817 2.158 ( -0.000 -0.560 6.033) 6.059 2.239 ( -0.000 -4.376 -2.398) 4.990 2.745 ( -0.000 -5.534 4.448) 7.100 2.815 ( -0.000 -2.849 -2.769) 3.973 2.831 ( 0.000 0.236 4.186) 4.193 2.938 ( -0.000 -2.310 -6.698) 7.085 3.056 ( 0.000 1.393 -3.155) 3.449 3.093 ( 0.000 0.849 -6.793) 6.846 3.342 ( -0.000 -10.901 1.828) 11.054 3.360 ( -0.000 -3.798 -0.527) 3.834 3.385 ( -0.000 -9.684 -2.482) 9.997 3.398 ( -0.000 -4.244 -4.508) 6.191 3.786 ( -0.000 -0.280 1.111) 1.146 3.808 ( -0.000 -0.773 -1.281) 1.496 4.067 ( -0.000 -2.627 1.166) 2.874 4.085 ( -0.000 -3.092 -0.569) 3.144 4.169 ( -0.000 -0.016 1.917) 1.917 4.203 ( -0.000 -0.402 -1.675) 1.723 4.552 ( 0.000 4.014 3.592) 5.387 4.589 ( 0.000 3.037 -0.056) 3.037 5.228 ( 0.000 0.798 0.582) 0.988 5.234 ( 0.000 1.349 -0.207) 1.364 5.296 ( 0.000 2.759 1.628) 3.204 5.325 ( 0.000 3.025 -1.346) 3.311 5.578 ( 0.000 0.667 0.593) 0.892 5.593 ( -0.000 -0.195 1.347) 1.361 5.601 ( 0.000 0.962 -1.927) 2.154 5.606 ( -0.000 -0.334 0.052) 0.337 5.729 ( -0.000 -3.506 4.036) 5.346 5.828 ( -0.000 -6.395 -5.930) 8.721 10.403 ( 0.000 0.393 0.400) 0.561 10.412 ( 0.000 0.314 -0.598) 0.675 10.858 ( 0.000 0.638 1.843) 1.951 10.893 ( 0.000 1.828 -1.772) 2.546 11.016 ( 0.000 0.561 3.976) 4.015 11.095 ( 0.000 0.906 -4.366) 4.459 11.104 ( -0.000 -3.495 2.538) 4.319 11.152 ( -0.000 -4.447 -2.506) 5.104 ======================= Grid point 140 (52/52) ======================= q-point: (-0.50 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 0.000 0.000 5.901) 5.901 1.516 ( -0.000 -0.000 -3.206) 3.206 1.766 ( -0.000 -0.000 11.332) 11.332 1.768 ( -0.000 -0.000 1.614) 1.614 1.809 ( 0.000 0.000 -3.274) 3.274 1.873 ( -0.000 -0.000 0.956) 0.956 1.925 ( -0.000 -0.000 8.414) 8.414 2.000 ( 0.000 0.000 1.051) 1.051 2.150 ( -0.000 -0.000 1.076) 1.076 2.162 ( -0.000 -0.000 0.471) 0.471 2.172 ( -0.000 -0.000 3.615) 3.615 2.239 ( 0.000 0.000 -3.855) 3.855 2.649 ( -0.000 -0.000 5.105) 5.105 2.735 ( 0.000 0.000 -4.048) 4.048 2.839 ( -0.000 -0.000 -2.193) 2.193 2.868 ( -0.000 -0.000 -5.248) 5.248 3.057 ( -0.000 -0.000 1.073) 1.073 3.132 ( -0.000 -0.000 -7.824) 7.824 3.148 ( -0.000 -0.000 3.984) 3.984 3.229 ( -0.000 -0.000 -4.036) 4.036 3.268 ( -0.000 -0.000 0.987) 0.987 3.342 ( 0.000 0.000 -5.799) 5.799 3.787 ( -0.000 -0.000 0.754) 0.754 3.808 ( -0.000 -0.000 -1.507) 1.507 3.992 ( -0.000 -0.000 2.317) 2.317 4.038 ( -0.000 -0.000 -2.349) 2.349 4.169 ( -0.000 -0.000 1.509) 1.509 4.194 ( -0.000 -0.000 -1.111) 1.111 4.623 ( -0.000 -0.000 3.008) 3.008 4.638 ( -0.000 -0.000 1.652) 1.652 5.244 ( -0.000 -0.000 0.588) 0.588 5.260 ( -0.000 -0.000 -1.001) 1.001 5.333 ( -0.000 -0.000 2.043) 2.043 5.369 ( -0.000 -0.000 -1.620) 1.620 5.573 ( -0.000 -0.000 2.289) 2.289 5.591 ( -0.000 -0.000 0.905) 0.905 5.611 ( -0.000 -0.000 -1.477) 1.477 5.619 ( -0.000 -0.000 -2.141) 2.141 5.679 ( -0.000 -0.000 1.609) 1.609 5.718 ( 0.000 0.000 -2.630) 2.630 10.413 ( -0.000 -0.000 0.331) 0.331 10.419 ( -0.000 -0.000 -0.322) 0.322 10.867 ( -0.000 -0.000 4.287) 4.287 10.946 ( -0.000 -0.000 -3.873) 3.873 11.025 ( -0.000 -0.000 4.267) 4.267 11.039 ( -0.000 -0.000 1.068) 1.068 11.060 ( -0.000 -0.000 -1.401) 1.401 11.110 ( -0.000 -0.000 -4.671) 4.671 =================== 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 3/12096 10.0 8.345 10.684 16.498 0.000 0.000 0.000 3/12096 20.0 4.007 5.390 6.819 0.000 0.000 0.000 3/12096 30.0 2.525 3.310 3.887 0.000 0.000 0.000 3/12096 40.0 1.799 2.291 2.632 0.000 0.000 0.000 3/12096 50.0 1.389 1.731 1.971 0.000 0.000 0.000 3/12096 60.0 1.132 1.387 1.574 0.000 0.000 0.000 3/12096 70.0 0.957 1.159 1.313 0.000 0.000 0.000 3/12096 80.0 0.830 0.996 1.127 0.000 0.000 0.000 3/12096 90.0 0.734 0.875 0.990 0.000 0.000 0.000 3/12096 100.0 0.659 0.781 0.883 0.000 0.000 0.000 3/12096 110.0 0.598 0.707 0.799 0.000 0.000 0.000 3/12096 120.0 0.548 0.645 0.729 0.000 0.000 0.000 3/12096 130.0 0.506 0.595 0.672 0.000 0.000 0.000 3/12096 140.0 0.470 0.551 0.623 0.000 0.000 0.000 3/12096 150.0 0.439 0.514 0.581 0.000 0.000 0.000 3/12096 160.0 0.412 0.482 0.545 0.000 0.000 0.000 3/12096 170.0 0.388 0.454 0.513 0.000 0.000 0.000 3/12096 180.0 0.367 0.429 0.484 0.000 0.000 0.000 3/12096 190.0 0.349 0.407 0.459 0.000 0.000 0.000 3/12096 200.0 0.332 0.386 0.436 0.000 0.000 0.000 3/12096 210.0 0.316 0.368 0.416 0.000 0.000 0.000 3/12096 220.0 0.302 0.352 0.397 0.000 0.000 0.000 3/12096 230.0 0.289 0.337 0.380 0.000 0.000 0.000 3/12096 240.0 0.278 0.323 0.365 0.000 0.000 0.000 3/12096 250.0 0.267 0.310 0.351 0.000 0.000 0.000 3/12096 260.0 0.257 0.299 0.337 0.000 0.000 0.000 3/12096 270.0 0.248 0.288 0.325 0.000 0.000 0.000 3/12096 280.0 0.239 0.278 0.314 0.000 0.000 0.000 3/12096 290.0 0.231 0.269 0.303 0.000 0.000 0.000 3/12096 300.0 0.224 0.260 0.293 0.000 0.000 0.000 3/12096 310.0 0.217 0.252 0.284 0.000 0.000 0.000 3/12096 320.0 0.210 0.244 0.275 0.000 0.000 0.000 3/12096 330.0 0.204 0.237 0.267 0.000 0.000 0.000 3/12096 340.0 0.198 0.230 0.260 0.000 0.000 0.000 3/12096 350.0 0.193 0.223 0.252 0.000 0.000 0.000 3/12096 360.0 0.187 0.217 0.245 0.000 0.000 0.000 3/12096 370.0 0.182 0.212 0.239 0.000 0.000 0.000 3/12096 380.0 0.178 0.206 0.233 0.000 0.000 0.000 3/12096 390.0 0.173 0.201 0.227 0.000 0.000 0.000 3/12096 400.0 0.169 0.196 0.221 0.000 0.000 0.000 3/12096 410.0 0.165 0.191 0.216 0.000 0.000 0.000 3/12096 420.0 0.161 0.187 0.211 0.000 0.000 0.000 3/12096 430.0 0.158 0.183 0.206 0.000 0.000 0.000 3/12096 440.0 0.154 0.179 0.202 0.000 0.000 0.000 3/12096 450.0 0.151 0.175 0.197 0.000 0.000 0.000 3/12096 460.0 0.148 0.171 0.193 0.000 0.000 0.000 3/12096 470.0 0.145 0.167 0.189 0.000 0.000 0.000 3/12096 480.0 0.142 0.164 0.185 0.000 0.000 0.000 3/12096 490.0 0.139 0.161 0.182 0.000 0.000 0.000 3/12096 500.0 0.136 0.157 0.178 0.000 0.000 0.000 3/12096 510.0 0.133 0.154 0.175 0.000 0.000 0.000 3/12096 520.0 0.131 0.152 0.171 0.000 0.000 0.000 3/12096 530.0 0.129 0.149 0.168 0.000 0.000 0.000 3/12096 540.0 0.126 0.146 0.165 0.000 0.000 0.000 3/12096 550.0 0.124 0.143 0.162 0.000 0.000 0.000 3/12096 560.0 0.122 0.141 0.159 0.000 0.000 0.000 3/12096 570.0 0.120 0.138 0.156 0.000 0.000 0.000 3/12096 580.0 0.118 0.136 0.154 0.000 0.000 0.000 3/12096 590.0 0.116 0.134 0.151 0.000 0.000 0.000 3/12096 600.0 0.114 0.132 0.149 0.000 0.000 0.000 3/12096 610.0 0.112 0.130 0.146 0.000 0.000 0.000 3/12096 620.0 0.110 0.127 0.144 0.000 0.000 0.000 3/12096 630.0 0.108 0.125 0.142 0.000 0.000 0.000 3/12096 640.0 0.107 0.124 0.140 0.000 0.000 0.000 3/12096 650.0 0.105 0.122 0.138 0.000 0.000 0.000 3/12096 660.0 0.104 0.120 0.135 0.000 0.000 0.000 3/12096 670.0 0.102 0.118 0.133 0.000 0.000 0.000 3/12096 680.0 0.101 0.116 0.132 0.000 0.000 0.000 3/12096 690.0 0.099 0.115 0.130 0.000 0.000 0.000 3/12096 700.0 0.098 0.113 0.128 0.000 0.000 0.000 3/12096 710.0 0.096 0.112 0.126 0.000 0.000 0.000 3/12096 720.0 0.095 0.110 0.124 0.000 0.000 0.000 3/12096 730.0 0.094 0.108 0.123 0.000 0.000 0.000 3/12096 740.0 0.093 0.107 0.121 0.000 0.000 0.000 3/12096 750.0 0.091 0.106 0.119 0.000 0.000 0.000 3/12096 760.0 0.090 0.104 0.118 0.000 0.000 0.000 3/12096 770.0 0.089 0.103 0.116 0.000 0.000 0.000 3/12096 780.0 0.088 0.102 0.115 0.000 0.000 0.000 3/12096 790.0 0.087 0.100 0.113 0.000 0.000 0.000 3/12096 800.0 0.086 0.099 0.112 0.000 0.000 0.000 3/12096 810.0 0.085 0.098 0.111 0.000 0.000 0.000 3/12096 820.0 0.084 0.097 0.109 0.000 0.000 0.000 3/12096 830.0 0.083 0.096 0.108 0.000 0.000 0.000 3/12096 840.0 0.082 0.094 0.107 0.000 0.000 0.000 3/12096 850.0 0.081 0.093 0.106 0.000 0.000 0.000 3/12096 860.0 0.080 0.092 0.104 0.000 0.000 0.000 3/12096 870.0 0.079 0.091 0.103 0.000 0.000 0.000 3/12096 880.0 0.078 0.090 0.102 0.000 0.000 0.000 3/12096 890.0 0.077 0.089 0.101 0.000 0.000 0.000 3/12096 900.0 0.076 0.088 0.100 0.000 0.000 0.000 3/12096 910.0 0.076 0.087 0.099 0.000 0.000 0.000 3/12096 920.0 0.075 0.086 0.098 0.000 0.000 0.000 3/12096 930.0 0.074 0.085 0.097 0.000 0.000 0.000 3/12096 940.0 0.073 0.085 0.096 0.000 0.000 0.000 3/12096 950.0 0.072 0.084 0.095 0.000 0.000 0.000 3/12096 960.0 0.072 0.083 0.094 0.000 0.000 0.000 3/12096 970.0 0.071 0.082 0.093 0.000 0.000 0.000 3/12096 980.0 0.070 0.081 0.092 0.000 0.000 0.000 3/12096 990.0 0.070 0.080 0.091 0.000 0.000 0.000 3/12096 1000.0 0.069 0.079 0.090 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:34:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|