----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:28:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.100048640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.574674909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.681129780000002 Atomic positions (fractional): *1 O 0.48958871100306 0.27341322447451 0.22297867417027 15.999 2 O 0.51041128899694 0.72658677552549 0.22297867417027 15.999 3 O 0.98958871100306 0.22658677552549 0.27702132582973 15.999 4 O 0.01041128899694 0.77341322447451 0.27702132582973 15.999 5 O 0.51041128899694 0.72658677552549 0.77702132582973 15.999 6 O 0.48958871100306 0.27341322447451 0.77702132582973 15.999 7 O 0.01041128899694 0.77341322447451 0.72297867417027 15.999 8 O 0.98958871100306 0.22658677552549 0.72297867417027 15.999 *9 Cl 0.17469756444764 0.61251301975231 0.00000000000000 35.453 10 Cl 0.82530243555236 0.38748698024769 0.00000000000000 35.453 11 Cl 0.67469756444764 0.88748698024769 0.50000000000000 35.453 12 Cl 0.32530243555236 0.11251301975231 0.50000000000000 35.453 *13 Cl 0.00000000000000 0.00000000000000 0.74090959934890 35.453 14 Cl 0.50000000000000 0.50000000000000 0.75909040065110 35.453 15 Cl 0.00000000000000 0.00000000000000 0.25909040065110 35.453 16 Cl 0.50000000000000 0.50000000000000 0.24090959934890 35.453 *17 Cl 0.20796478144524 0.37309052110957 0.50000000000000 35.453 18 Cl 0.79203521855476 0.62690947889043 0.50000000000000 35.453 19 Cl 0.70796478144524 0.12690947889043 0.00000000000000 35.453 20 Cl 0.29203521855476 0.87309052110957 0.00000000000000 35.453 *21 Cl 0.20555903943097 0.35853891121768 0.00000000000000 35.453 22 Cl 0.79444096056903 0.64146108878232 0.00000000000000 35.453 23 Cl 0.70555903943097 0.14146108878232 0.50000000000000 35.453 24 Cl 0.29444096056903 0.85853891121768 0.50000000000000 35.453 *25 Cl 0.27320932562463 0.12983282156776 0.00000000000000 35.453 26 Cl 0.72679067437537 0.87016717843224 0.00000000000000 35.453 27 Cl 0.77320932562463 0.37016717843224 0.50000000000000 35.453 28 Cl 0.22679067437537 0.62983282156776 0.50000000000000 35.453 *29 Nb 0.73993794080639 0.25971913809372 0.21212967494817 92.906 30 Nb 0.26006205919361 0.74028086190628 0.21212967494817 92.906 31 Nb 0.23993794080639 0.24028086190628 0.28787032505183 92.906 32 Nb 0.76006205919361 0.75971913809372 0.28787032505183 92.906 33 Nb 0.26006205919361 0.74028086190628 0.78787032505183 92.906 34 Nb 0.73993794080639 0.25971913809372 0.78787032505183 92.906 35 Nb 0.76006205919361 0.75971913809372 0.71212967494817 92.906 36 Nb 0.23993794080639 0.24028086190628 0.71212967494817 92.906 *37 Nb 0.47428568908114 0.63487329014321 0.00000000000000 92.906 38 Nb 0.52571431091886 0.36512670985679 0.00000000000000 92.906 39 Nb 0.97428568908114 0.86512670985679 0.50000000000000 92.906 40 Nb 0.02571431091886 0.13487329014321 0.50000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.100048640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.574674909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.681129780000002 Atomic positions (fractional): *1 O 0.48958871100306 0.27341322447451 0.22297867417027 15.999 > 1 2 O 0.51041128899694 0.72658677552549 0.22297867417027 15.999 > 2 3 O 0.98958871100306 0.22658677552549 0.27702132582973 15.999 > 3 4 O 0.01041128899694 0.77341322447451 0.27702132582973 15.999 > 4 5 O 0.51041128899694 0.72658677552549 0.77702132582973 15.999 > 5 6 O 0.48958871100306 0.27341322447451 0.77702132582973 15.999 > 6 7 O 0.01041128899694 0.77341322447451 0.72297867417027 15.999 > 7 8 O 0.98958871100306 0.22658677552549 0.72297867417027 15.999 > 8 *9 Cl 0.17469756444764 0.61251301975231 0.00000000000000 35.453 > 9 10 Cl 0.82530243555236 0.38748698024769 0.00000000000000 35.453 > 10 11 Cl 0.67469756444764 0.88748698024769 0.50000000000000 35.453 > 11 12 Cl 0.32530243555236 0.11251301975231 0.50000000000000 35.453 > 12 *13 Cl 0.00000000000000 0.00000000000000 0.74090959934890 35.453 > 13 14 Cl 0.50000000000000 0.50000000000000 0.75909040065110 35.453 > 14 15 Cl 0.00000000000000 0.00000000000000 0.25909040065110 35.453 > 15 16 Cl 0.50000000000000 0.50000000000000 0.24090959934890 35.453 > 16 *17 Cl 0.20796478144524 0.37309052110957 0.50000000000000 35.453 > 17 18 Cl 0.79203521855476 0.62690947889043 0.50000000000000 35.453 > 18 19 Cl 0.70796478144524 0.12690947889043 0.00000000000000 35.453 > 19 20 Cl 0.29203521855476 0.87309052110957 0.00000000000000 35.453 > 20 *21 Cl 0.20555903943097 0.35853891121768 0.00000000000000 35.453 > 21 22 Cl 0.79444096056903 0.64146108878232 0.00000000000000 35.453 > 22 23 Cl 0.70555903943097 0.14146108878232 0.50000000000000 35.453 > 23 24 Cl 0.29444096056903 0.85853891121768 0.50000000000000 35.453 > 24 *25 Cl 0.27320932562463 0.12983282156776 0.00000000000000 35.453 > 25 26 Cl 0.72679067437537 0.87016717843224 0.00000000000000 35.453 > 26 27 Cl 0.77320932562463 0.37016717843224 0.50000000000000 35.453 > 27 28 Cl 0.22679067437537 0.62983282156776 0.50000000000000 35.453 > 28 *29 Nb 0.73993794080639 0.25971913809372 0.21212967494817 92.906 > 29 30 Nb 0.26006205919361 0.74028086190628 0.21212967494817 92.906 > 30 31 Nb 0.23993794080639 0.24028086190628 0.28787032505183 92.906 > 31 32 Nb 0.76006205919361 0.75971913809372 0.28787032505183 92.906 > 32 33 Nb 0.26006205919361 0.74028086190628 0.78787032505183 92.906 > 33 34 Nb 0.73993794080639 0.25971913809372 0.78787032505183 92.906 > 34 35 Nb 0.76006205919361 0.75971913809372 0.71212967494817 92.906 > 35 36 Nb 0.23993794080639 0.24028086190628 0.71212967494817 92.906 > 36 *37 Nb 0.47428568908114 0.63487329014321 0.00000000000000 92.906 > 37 38 Nb 0.52571431091886 0.36512670985679 0.00000000000000 92.906 > 38 39 Nb 0.97428568908114 0.86512670985679 0.50000000000000 92.906 > 39 40 Nb 0.02571431091886 0.13487329014321 0.50000000000000 92.906 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.100048640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.574674909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.362259560000004 Atomic positions (fractional): *1 O 0.48958871100306 0.27341322447451 0.11148933708514 15.999 > 1 2 O 0.48958871100306 0.27341322447451 0.61148933708514 15.999 > 1 3 O 0.51041128899694 0.72658677552549 0.11148933708514 15.999 > 2 4 O 0.51041128899694 0.72658677552549 0.61148933708514 15.999 > 2 5 O 0.98958871100306 0.22658677552549 0.13851066291486 15.999 > 3 6 O 0.98958871100306 0.22658677552549 0.63851066291486 15.999 > 3 7 O 0.01041128899694 0.77341322447451 0.13851066291486 15.999 > 4 8 O 0.01041128899694 0.77341322447451 0.63851066291486 15.999 > 4 9 O 0.51041128899694 0.72658677552549 0.38851066291486 15.999 > 5 10 O 0.51041128899694 0.72658677552549 0.88851066291486 15.999 > 5 11 O 0.48958871100306 0.27341322447451 0.38851066291486 15.999 > 6 12 O 0.48958871100306 0.27341322447451 0.88851066291486 15.999 > 6 13 O 0.01041128899694 0.77341322447451 0.36148933708514 15.999 > 7 14 O 0.01041128899694 0.77341322447451 0.86148933708514 15.999 > 7 15 O 0.98958871100306 0.22658677552549 0.36148933708514 15.999 > 8 16 O 0.98958871100306 0.22658677552549 0.86148933708514 15.999 > 8 *17 Cl 0.17469756444764 0.61251301975231 0.00000000000000 35.453 > 9 18 Cl 0.17469756444764 0.61251301975231 0.50000000000000 35.453 > 9 19 Cl 0.82530243555236 0.38748698024769 0.00000000000000 35.453 > 10 20 Cl 0.82530243555236 0.38748698024769 0.50000000000000 35.453 > 10 21 Cl 0.67469756444764 0.88748698024769 0.25000000000000 35.453 > 11 22 Cl 0.67469756444764 0.88748698024769 0.75000000000000 35.453 > 11 23 Cl 0.32530243555236 0.11251301975231 0.25000000000000 35.453 > 12 24 Cl 0.32530243555236 0.11251301975231 0.75000000000000 35.453 > 12 *25 Cl 0.00000000000000 0.00000000000000 0.37045479967445 35.453 > 13 26 Cl 0.00000000000000 0.00000000000000 0.87045479967445 35.453 > 13 27 Cl 0.50000000000000 0.50000000000000 0.37954520032555 35.453 > 14 28 Cl 0.50000000000000 0.50000000000000 0.87954520032555 35.453 > 14 29 Cl 0.00000000000000 0.00000000000000 0.12954520032555 35.453 > 15 30 Cl 0.00000000000000 0.00000000000000 0.62954520032555 35.453 > 15 31 Cl 0.50000000000000 0.50000000000000 0.12045479967445 35.453 > 16 32 Cl 0.50000000000000 0.50000000000000 0.62045479967445 35.453 > 16 *33 Cl 0.20796478144524 0.37309052110957 0.25000000000000 35.453 > 17 34 Cl 0.20796478144524 0.37309052110957 0.75000000000000 35.453 > 17 35 Cl 0.79203521855476 0.62690947889043 0.25000000000000 35.453 > 18 36 Cl 0.79203521855476 0.62690947889043 0.75000000000000 35.453 > 18 37 Cl 0.70796478144524 0.12690947889043 0.00000000000000 35.453 > 19 38 Cl 0.70796478144524 0.12690947889043 0.50000000000000 35.453 > 19 39 Cl 0.29203521855476 0.87309052110957 0.00000000000000 35.453 > 20 40 Cl 0.29203521855476 0.87309052110957 0.50000000000000 35.453 > 20 *41 Cl 0.20555903943097 0.35853891121768 0.00000000000000 35.453 > 21 42 Cl 0.20555903943097 0.35853891121768 0.50000000000000 35.453 > 21 43 Cl 0.79444096056903 0.64146108878232 0.00000000000000 35.453 > 22 44 Cl 0.79444096056903 0.64146108878232 0.50000000000000 35.453 > 22 45 Cl 0.70555903943097 0.14146108878232 0.25000000000000 35.453 > 23 46 Cl 0.70555903943097 0.14146108878232 0.75000000000000 35.453 > 23 47 Cl 0.29444096056903 0.85853891121768 0.25000000000000 35.453 > 24 48 Cl 0.29444096056903 0.85853891121768 0.75000000000000 35.453 > 24 *49 Cl 0.27320932562463 0.12983282156776 0.00000000000000 35.453 > 25 50 Cl 0.27320932562463 0.12983282156776 0.50000000000000 35.453 > 25 51 Cl 0.72679067437537 0.87016717843224 0.00000000000000 35.453 > 26 52 Cl 0.72679067437537 0.87016717843224 0.50000000000000 35.453 > 26 53 Cl 0.77320932562463 0.37016717843224 0.25000000000000 35.453 > 27 54 Cl 0.77320932562463 0.37016717843224 0.75000000000000 35.453 > 27 55 Cl 0.22679067437537 0.62983282156776 0.25000000000000 35.453 > 28 56 Cl 0.22679067437537 0.62983282156776 0.75000000000000 35.453 > 28 *57 Nb 0.73993794080639 0.25971913809372 0.10606483747409 92.906 > 29 58 Nb 0.73993794080639 0.25971913809372 0.60606483747409 92.906 > 29 59 Nb 0.26006205919361 0.74028086190628 0.10606483747409 92.906 > 30 60 Nb 0.26006205919361 0.74028086190628 0.60606483747409 92.906 > 30 61 Nb 0.23993794080639 0.24028086190628 0.14393516252592 92.906 > 31 62 Nb 0.23993794080639 0.24028086190628 0.64393516252591 92.906 > 31 63 Nb 0.76006205919361 0.75971913809372 0.14393516252592 92.906 > 32 64 Nb 0.76006205919361 0.75971913809372 0.64393516252591 92.906 > 32 65 Nb 0.26006205919361 0.74028086190628 0.39393516252591 92.906 > 33 66 Nb 0.26006205919361 0.74028086190628 0.89393516252591 92.906 > 33 67 Nb 0.73993794080639 0.25971913809372 0.39393516252591 92.906 > 34 68 Nb 0.73993794080639 0.25971913809372 0.89393516252591 92.906 > 34 69 Nb 0.76006205919361 0.75971913809372 0.35606483747409 92.906 > 35 70 Nb 0.76006205919361 0.75971913809372 0.85606483747409 92.906 > 35 71 Nb 0.23993794080639 0.24028086190628 0.35606483747409 92.906 > 36 72 Nb 0.23993794080639 0.24028086190628 0.85606483747409 92.906 > 36 *73 Nb 0.47428568908114 0.63487329014321 0.00000000000000 92.906 > 37 74 Nb 0.47428568908114 0.63487329014321 0.50000000000000 92.906 > 37 75 Nb 0.52571431091886 0.36512670985679 0.00000000000000 92.906 > 38 76 Nb 0.52571431091886 0.36512670985679 0.50000000000000 92.906 > 38 77 Nb 0.97428568908114 0.86512670985679 0.25000000000000 92.906 > 39 78 Nb 0.97428568908114 0.86512670985679 0.75000000000000 92.906 > 39 79 Nb 0.02571431091886 0.13487329014321 0.25000000000000 92.906 > 40 80 Nb 0.02571431091886 0.13487329014321 0.75000000000000 92.906 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1004969 0.0000000 0.0000000 0.0000000 4.7927252 0.0000000 0.0000000 0.0000000 7.1321900 -------------------------- Born effective charges -------------------------- 1 O -3.5563095 -1.0335629 1.1972485 -0.7130188 -0.8336545 0.3445450 2.0210992 0.8845471 -1.5711636 2 O -3.5563095 -1.0335629 -1.1972485 -0.7130188 -0.8336545 -0.3445450 -2.0210992 -0.8845471 -1.5711636 3 O -3.5563095 1.0335629 -1.1972485 0.7130188 -0.8336545 0.3445450 -2.0210992 0.8845471 -1.5711636 4 O -3.5563095 1.0335629 1.1972485 0.7130188 -0.8336545 -0.3445450 2.0210992 -0.8845471 -1.5711636 5 O -3.5563095 -1.0335629 1.1972485 -0.7130188 -0.8336545 0.3445450 2.0210992 0.8845471 -1.5711636 6 O -3.5563095 -1.0335629 -1.1972485 -0.7130188 -0.8336545 -0.3445450 -2.0210992 -0.8845471 -1.5711636 7 O -3.5563095 1.0335629 -1.1972485 0.7130188 -0.8336545 0.3445450 -2.0210992 0.8845471 -1.5711636 8 O -3.5563095 1.0335629 1.1972485 0.7130188 -0.8336545 -0.3445450 2.0210992 -0.8845471 -1.5711636 9 Cl -0.5042600 -0.1766851 0.0000000 -0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 10 Cl -0.5042600 -0.1766851 0.0000000 -0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 11 Cl -0.5042600 0.1766851 0.0000000 0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 12 Cl -0.5042600 0.1766851 0.0000000 0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 13 Cl -0.1755654 -0.3020026 0.0000000 -0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 14 Cl -0.1755654 0.3020026 0.0000000 0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 15 Cl -0.1755654 -0.3020026 0.0000000 -0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 16 Cl -0.1755654 0.3020026 0.0000000 0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 17 Cl -0.1079594 0.0051226 0.0000000 0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 18 Cl -0.1079594 0.0051226 0.0000000 0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 19 Cl -0.1079594 -0.0051226 0.0000000 -0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 20 Cl -0.1079594 -0.0051226 0.0000000 -0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 21 Cl -1.1800137 -0.2320044 0.0000000 -0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 22 Cl -1.1800137 -0.2320044 0.0000000 -0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 23 Cl -1.1800137 0.2320044 0.0000000 0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 24 Cl -1.1800137 0.2320044 0.0000000 0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 25 Cl -0.4620452 0.1176484 0.0000000 -0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 26 Cl -0.4620452 0.1176484 0.0000000 -0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 27 Cl -0.4620452 -0.1176484 0.0000000 0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 28 Cl -0.4620452 -0.1176484 0.0000000 0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 29 Nb 4.0827281 -1.1054372 1.1336243 -0.1461690 1.2237051 0.1340145 1.6366074 -0.5355944 3.6151933 30 Nb 4.0827281 -1.1054372 -1.1336243 -0.1461690 1.2237051 -0.1340145 -1.6366074 0.5355944 3.6151933 31 Nb 4.0827281 1.1054372 -1.1336243 0.1461690 1.2237051 0.1340145 -1.6366074 -0.5355944 3.6151933 32 Nb 4.0827281 1.1054372 1.1336243 0.1461690 1.2237051 -0.1340145 1.6366074 0.5355944 3.6151933 33 Nb 4.0827281 -1.1054372 1.1336243 -0.1461690 1.2237051 0.1340145 1.6366074 -0.5355944 3.6151933 34 Nb 4.0827281 -1.1054372 -1.1336243 -0.1461690 1.2237051 -0.1340145 -1.6366074 0.5355944 3.6151933 35 Nb 4.0827281 1.1054372 -1.1336243 0.1461690 1.2237051 0.1340145 -1.6366074 -0.5355944 3.6151933 36 Nb 4.0827281 1.1054372 1.1336243 0.1461690 1.2237051 -0.1340145 1.6366074 0.5355944 3.6151933 37 Nb 1.3770065 1.0187926 0.0000000 -0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 38 Nb 1.3770065 1.0187926 0.0000000 -0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 39 Nb 1.3770065 -1.0187926 0.0000000 0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 40 Nb 1.3770065 -1.0187926 0.0000000 0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1917 Number of blocks in projector: 1917 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: 454 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 346 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 346 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 257 Use standard eigh solver. Tree of FC basis block matrices: - (1917, 1869), data: False |-- (257, 249), data: True |-- (257, 249), data: True |-- (257, 249), data: True |-- (346, 342), data: True |-- (346, 342), data: True |-- (454, 438), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 640 - Time: 0.301 Solver_block: 200 / 640 - Time: 0.278 Solver_block: 300 / 640 - Time: 0.269 Solver_block: 400 / 640 - Time: 0.270 Solver_block: 500 / 640 - Time: 0.269 Solver_block: 600 / 640 - Time: 0.270 Solver_block: 640 / 640 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.836 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1917 Number of blocks in projector: 1917 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: 454 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 346 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 346 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 257 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 257 Use standard eigh solver. Tree of FC basis block matrices: - (1917, 1869), data: False |-- (257, 249), data: True |-- (257, 249), data: True |-- (257, 249), data: True |-- (346, 342), data: True |-- (346, 342), data: True |-- (454, 438), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:28:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:28:22]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.100048640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.574674909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.681129780000002 Atomic positions (fractional): 1 O 0.48958871100306 0.27341322447451 0.22297867417027 15.999 2 O 0.51041128899694 0.72658677552549 0.22297867417027 15.999 3 O 0.98958871100306 0.22658677552549 0.27702132582973 15.999 4 O 0.01041128899694 0.77341322447451 0.27702132582973 15.999 5 O 0.51041128899694 0.72658677552549 0.77702132582973 15.999 6 O 0.48958871100306 0.27341322447451 0.77702132582973 15.999 7 O 0.01041128899694 0.77341322447451 0.72297867417027 15.999 8 O 0.98958871100306 0.22658677552549 0.72297867417027 15.999 9 Cl 0.17469756444764 0.61251301975231 0.00000000000000 35.453 10 Cl 0.82530243555236 0.38748698024769 0.00000000000000 35.453 11 Cl 0.67469756444764 0.88748698024769 0.50000000000000 35.453 12 Cl 0.32530243555236 0.11251301975231 0.50000000000000 35.453 13 Cl 0.00000000000000 0.00000000000000 0.74090959934890 35.453 14 Cl 0.50000000000000 0.50000000000000 0.75909040065110 35.453 15 Cl 0.00000000000000 0.00000000000000 0.25909040065110 35.453 16 Cl 0.50000000000000 0.50000000000000 0.24090959934890 35.453 17 Cl 0.20796478144524 0.37309052110957 0.50000000000000 35.453 18 Cl 0.79203521855476 0.62690947889043 0.50000000000000 35.453 19 Cl 0.70796478144524 0.12690947889043 0.00000000000000 35.453 20 Cl 0.29203521855476 0.87309052110957 0.00000000000000 35.453 21 Cl 0.20555903943097 0.35853891121768 0.00000000000000 35.453 22 Cl 0.79444096056903 0.64146108878232 0.00000000000000 35.453 23 Cl 0.70555903943097 0.14146108878232 0.50000000000000 35.453 24 Cl 0.29444096056903 0.85853891121768 0.50000000000000 35.453 25 Cl 0.27320932562463 0.12983282156776 0.00000000000000 35.453 26 Cl 0.72679067437537 0.87016717843224 0.00000000000000 35.453 27 Cl 0.77320932562463 0.37016717843224 0.50000000000000 35.453 28 Cl 0.22679067437537 0.62983282156776 0.50000000000000 35.453 29 Nb 0.73993794080639 0.25971913809372 0.21212967494817 92.906 30 Nb 0.26006205919361 0.74028086190628 0.21212967494817 92.906 31 Nb 0.23993794080639 0.24028086190628 0.28787032505183 92.906 32 Nb 0.76006205919361 0.75971913809372 0.28787032505183 92.906 33 Nb 0.26006205919361 0.74028086190628 0.78787032505183 92.906 34 Nb 0.73993794080639 0.25971913809372 0.78787032505183 92.906 35 Nb 0.76006205919361 0.75971913809372 0.71212967494817 92.906 36 Nb 0.23993794080639 0.24028086190628 0.71212967494817 92.906 37 Nb 0.47428568908114 0.63487329014321 0.00000000000000 92.906 38 Nb 0.52571431091886 0.36512670985679 0.00000000000000 92.906 39 Nb 0.97428568908114 0.86512670985679 0.50000000000000 92.906 40 Nb 0.02571431091886 0.13487329014321 0.50000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.100048640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.574674909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.362259560000004 Atomic positions (fractional): 1 O 0.48958871100306 0.27341322447451 0.11148933708514 15.999 > 1 2 O 0.48958871100306 0.27341322447451 0.61148933708514 15.999 > 1 3 O 0.51041128899694 0.72658677552549 0.11148933708514 15.999 > 3 4 O 0.51041128899694 0.72658677552549 0.61148933708514 15.999 > 3 5 O 0.98958871100306 0.22658677552549 0.13851066291486 15.999 > 5 6 O 0.98958871100306 0.22658677552549 0.63851066291486 15.999 > 5 7 O 0.01041128899694 0.77341322447451 0.13851066291486 15.999 > 7 8 O 0.01041128899694 0.77341322447451 0.63851066291486 15.999 > 7 9 O 0.51041128899694 0.72658677552549 0.38851066291486 15.999 > 9 10 O 0.51041128899694 0.72658677552549 0.88851066291486 15.999 > 9 11 O 0.48958871100306 0.27341322447451 0.38851066291486 15.999 > 11 12 O 0.48958871100306 0.27341322447451 0.88851066291486 15.999 > 11 13 O 0.01041128899694 0.77341322447451 0.36148933708514 15.999 > 13 14 O 0.01041128899694 0.77341322447451 0.86148933708514 15.999 > 13 15 O 0.98958871100306 0.22658677552549 0.36148933708514 15.999 > 15 16 O 0.98958871100306 0.22658677552549 0.86148933708514 15.999 > 15 17 Cl 0.17469756444764 0.61251301975231 0.00000000000000 35.453 > 17 18 Cl 0.17469756444764 0.61251301975231 0.50000000000000 35.453 > 17 19 Cl 0.82530243555236 0.38748698024769 0.00000000000000 35.453 > 19 20 Cl 0.82530243555236 0.38748698024769 0.50000000000000 35.453 > 19 21 Cl 0.67469756444764 0.88748698024769 0.25000000000000 35.453 > 21 22 Cl 0.67469756444764 0.88748698024769 0.75000000000000 35.453 > 21 23 Cl 0.32530243555236 0.11251301975231 0.25000000000000 35.453 > 23 24 Cl 0.32530243555236 0.11251301975231 0.75000000000000 35.453 > 23 25 Cl 0.00000000000000 0.00000000000000 0.37045479967445 35.453 > 25 26 Cl 0.00000000000000 0.00000000000000 0.87045479967445 35.453 > 25 27 Cl 0.50000000000000 0.50000000000000 0.37954520032555 35.453 > 27 28 Cl 0.50000000000000 0.50000000000000 0.87954520032555 35.453 > 27 29 Cl 0.00000000000000 0.00000000000000 0.12954520032555 35.453 > 29 30 Cl 0.00000000000000 0.00000000000000 0.62954520032555 35.453 > 29 31 Cl 0.50000000000000 0.50000000000000 0.12045479967445 35.453 > 31 32 Cl 0.50000000000000 0.50000000000000 0.62045479967445 35.453 > 31 33 Cl 0.20796478144524 0.37309052110957 0.25000000000000 35.453 > 33 34 Cl 0.20796478144524 0.37309052110957 0.75000000000000 35.453 > 33 35 Cl 0.79203521855476 0.62690947889043 0.25000000000000 35.453 > 35 36 Cl 0.79203521855476 0.62690947889043 0.75000000000000 35.453 > 35 37 Cl 0.70796478144524 0.12690947889043 0.00000000000000 35.453 > 37 38 Cl 0.70796478144524 0.12690947889043 0.50000000000000 35.453 > 37 39 Cl 0.29203521855476 0.87309052110957 0.00000000000000 35.453 > 39 40 Cl 0.29203521855476 0.87309052110957 0.50000000000000 35.453 > 39 41 Cl 0.20555903943097 0.35853891121768 0.00000000000000 35.453 > 41 42 Cl 0.20555903943097 0.35853891121768 0.50000000000000 35.453 > 41 43 Cl 0.79444096056903 0.64146108878232 0.00000000000000 35.453 > 43 44 Cl 0.79444096056903 0.64146108878232 0.50000000000000 35.453 > 43 45 Cl 0.70555903943097 0.14146108878232 0.25000000000000 35.453 > 45 46 Cl 0.70555903943097 0.14146108878232 0.75000000000000 35.453 > 45 47 Cl 0.29444096056903 0.85853891121768 0.25000000000000 35.453 > 47 48 Cl 0.29444096056903 0.85853891121768 0.75000000000000 35.453 > 47 49 Cl 0.27320932562463 0.12983282156776 0.00000000000000 35.453 > 49 50 Cl 0.27320932562463 0.12983282156776 0.50000000000000 35.453 > 49 51 Cl 0.72679067437537 0.87016717843224 0.00000000000000 35.453 > 51 52 Cl 0.72679067437537 0.87016717843224 0.50000000000000 35.453 > 51 53 Cl 0.77320932562463 0.37016717843224 0.25000000000000 35.453 > 53 54 Cl 0.77320932562463 0.37016717843224 0.75000000000000 35.453 > 53 55 Cl 0.22679067437537 0.62983282156776 0.25000000000000 35.453 > 55 56 Cl 0.22679067437537 0.62983282156776 0.75000000000000 35.453 > 55 57 Nb 0.73993794080639 0.25971913809372 0.10606483747409 92.906 > 57 58 Nb 0.73993794080639 0.25971913809372 0.60606483747409 92.906 > 57 59 Nb 0.26006205919361 0.74028086190628 0.10606483747409 92.906 > 59 60 Nb 0.26006205919361 0.74028086190628 0.60606483747409 92.906 > 59 61 Nb 0.23993794080639 0.24028086190628 0.14393516252592 92.906 > 61 62 Nb 0.23993794080639 0.24028086190628 0.64393516252591 92.906 > 61 63 Nb 0.76006205919361 0.75971913809372 0.14393516252592 92.906 > 63 64 Nb 0.76006205919361 0.75971913809372 0.64393516252591 92.906 > 63 65 Nb 0.26006205919361 0.74028086190628 0.39393516252591 92.906 > 65 66 Nb 0.26006205919361 0.74028086190628 0.89393516252591 92.906 > 65 67 Nb 0.73993794080639 0.25971913809372 0.39393516252591 92.906 > 67 68 Nb 0.73993794080639 0.25971913809372 0.89393516252591 92.906 > 67 69 Nb 0.76006205919361 0.75971913809372 0.35606483747409 92.906 > 69 70 Nb 0.76006205919361 0.75971913809372 0.85606483747409 92.906 > 69 71 Nb 0.23993794080639 0.24028086190628 0.35606483747409 92.906 > 71 72 Nb 0.23993794080639 0.24028086190628 0.85606483747409 92.906 > 71 73 Nb 0.47428568908114 0.63487329014321 0.00000000000000 92.906 > 73 74 Nb 0.47428568908114 0.63487329014321 0.50000000000000 92.906 > 73 75 Nb 0.52571431091886 0.36512670985679 0.00000000000000 92.906 > 75 76 Nb 0.52571431091886 0.36512670985679 0.50000000000000 92.906 > 75 77 Nb 0.97428568908114 0.86512670985679 0.25000000000000 92.906 > 77 78 Nb 0.97428568908114 0.86512670985679 0.75000000000000 92.906 > 77 79 Nb 0.02571431091886 0.13487329014321 0.25000000000000 92.906 > 79 80 Nb 0.02571431091886 0.13487329014321 0.75000000000000 92.906 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1004969 0.0000000 0.0000000 0.0000000 4.7927252 0.0000000 0.0000000 0.0000000 7.1321900 -------------------------- Born effective charges -------------------------- 1 O -3.5563095 -1.0335629 1.1972485 -0.7130188 -0.8336545 0.3445450 2.0210992 0.8845471 -1.5711636 2 O -3.5563095 -1.0335629 -1.1972485 -0.7130188 -0.8336545 -0.3445450 -2.0210992 -0.8845471 -1.5711636 3 O -3.5563095 1.0335629 -1.1972485 0.7130188 -0.8336545 0.3445450 -2.0210992 0.8845471 -1.5711636 4 O -3.5563095 1.0335629 1.1972485 0.7130188 -0.8336545 -0.3445450 2.0210992 -0.8845471 -1.5711636 5 O -3.5563095 -1.0335629 1.1972485 -0.7130188 -0.8336545 0.3445450 2.0210992 0.8845471 -1.5711636 6 O -3.5563095 -1.0335629 -1.1972485 -0.7130188 -0.8336545 -0.3445450 -2.0210992 -0.8845471 -1.5711636 7 O -3.5563095 1.0335629 -1.1972485 0.7130188 -0.8336545 0.3445450 -2.0210992 0.8845471 -1.5711636 8 O -3.5563095 1.0335629 1.1972485 0.7130188 -0.8336545 -0.3445450 2.0210992 -0.8845471 -1.5711636 9 Cl -0.5042600 -0.1766851 0.0000000 -0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 10 Cl -0.5042600 -0.1766851 0.0000000 -0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 11 Cl -0.5042600 0.1766851 0.0000000 0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 12 Cl -0.5042600 0.1766851 0.0000000 0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 13 Cl -0.1755654 -0.3020026 0.0000000 -0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 14 Cl -0.1755654 0.3020026 0.0000000 0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 15 Cl -0.1755654 -0.3020026 0.0000000 -0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 16 Cl -0.1755654 0.3020026 0.0000000 0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 17 Cl -0.1079594 0.0051226 0.0000000 0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 18 Cl -0.1079594 0.0051226 0.0000000 0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 19 Cl -0.1079594 -0.0051226 0.0000000 -0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 20 Cl -0.1079594 -0.0051226 0.0000000 -0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 21 Cl -1.1800137 -0.2320044 0.0000000 -0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 22 Cl -1.1800137 -0.2320044 0.0000000 -0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 23 Cl -1.1800137 0.2320044 0.0000000 0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 24 Cl -1.1800137 0.2320044 0.0000000 0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 25 Cl -0.4620452 0.1176484 0.0000000 -0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 26 Cl -0.4620452 0.1176484 0.0000000 -0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 27 Cl -0.4620452 -0.1176484 0.0000000 0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 28 Cl -0.4620452 -0.1176484 0.0000000 0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 29 Nb 4.0827281 -1.1054372 1.1336243 -0.1461690 1.2237051 0.1340145 1.6366074 -0.5355944 3.6151933 30 Nb 4.0827281 -1.1054372 -1.1336243 -0.1461690 1.2237051 -0.1340145 -1.6366074 0.5355944 3.6151933 31 Nb 4.0827281 1.1054372 -1.1336243 0.1461690 1.2237051 0.1340145 -1.6366074 -0.5355944 3.6151933 32 Nb 4.0827281 1.1054372 1.1336243 0.1461690 1.2237051 -0.1340145 1.6366074 0.5355944 3.6151933 33 Nb 4.0827281 -1.1054372 1.1336243 -0.1461690 1.2237051 0.1340145 1.6366074 -0.5355944 3.6151933 34 Nb 4.0827281 -1.1054372 -1.1336243 -0.1461690 1.2237051 -0.1340145 -1.6366074 0.5355944 3.6151933 35 Nb 4.0827281 1.1054372 -1.1336243 0.1461690 1.2237051 0.1340145 -1.6366074 -0.5355944 3.6151933 36 Nb 4.0827281 1.1054372 1.1336243 0.1461690 1.2237051 -0.1340145 1.6366074 0.5355944 3.6151933 37 Nb 1.3770065 1.0187926 0.0000000 -0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 38 Nb 1.3770065 1.0187926 0.0000000 -0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 39 Nb 1.3770065 -1.0187926 0.0000000 0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 40 Nb 1.3770065 -1.0187926 0.0000000 0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:28:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:28:37]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.100048640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.574674909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.681129780000002 Atomic positions (fractional): 1 O 0.48958871100306 0.27341322447451 0.22297867417027 15.999 2 O 0.51041128899694 0.72658677552549 0.22297867417027 15.999 3 O 0.98958871100306 0.22658677552549 0.27702132582973 15.999 4 O 0.01041128899694 0.77341322447451 0.27702132582973 15.999 5 O 0.51041128899694 0.72658677552549 0.77702132582973 15.999 6 O 0.48958871100306 0.27341322447451 0.77702132582973 15.999 7 O 0.01041128899694 0.77341322447451 0.72297867417027 15.999 8 O 0.98958871100306 0.22658677552549 0.72297867417027 15.999 9 Cl 0.17469756444764 0.61251301975231 0.00000000000000 35.453 10 Cl 0.82530243555236 0.38748698024769 0.00000000000000 35.453 11 Cl 0.67469756444764 0.88748698024769 0.50000000000000 35.453 12 Cl 0.32530243555236 0.11251301975231 0.50000000000000 35.453 13 Cl 0.00000000000000 0.00000000000000 0.74090959934890 35.453 14 Cl 0.50000000000000 0.50000000000000 0.75909040065110 35.453 15 Cl 0.00000000000000 0.00000000000000 0.25909040065110 35.453 16 Cl 0.50000000000000 0.50000000000000 0.24090959934890 35.453 17 Cl 0.20796478144524 0.37309052110957 0.50000000000000 35.453 18 Cl 0.79203521855476 0.62690947889043 0.50000000000000 35.453 19 Cl 0.70796478144524 0.12690947889043 0.00000000000000 35.453 20 Cl 0.29203521855476 0.87309052110957 0.00000000000000 35.453 21 Cl 0.20555903943097 0.35853891121768 0.00000000000000 35.453 22 Cl 0.79444096056903 0.64146108878232 0.00000000000000 35.453 23 Cl 0.70555903943097 0.14146108878232 0.50000000000000 35.453 24 Cl 0.29444096056903 0.85853891121768 0.50000000000000 35.453 25 Cl 0.27320932562463 0.12983282156776 0.00000000000000 35.453 26 Cl 0.72679067437537 0.87016717843224 0.00000000000000 35.453 27 Cl 0.77320932562463 0.37016717843224 0.50000000000000 35.453 28 Cl 0.22679067437537 0.62983282156776 0.50000000000000 35.453 29 Nb 0.73993794080639 0.25971913809372 0.21212967494817 92.906 30 Nb 0.26006205919361 0.74028086190628 0.21212967494817 92.906 31 Nb 0.23993794080639 0.24028086190628 0.28787032505183 92.906 32 Nb 0.76006205919361 0.75971913809372 0.28787032505183 92.906 33 Nb 0.26006205919361 0.74028086190628 0.78787032505183 92.906 34 Nb 0.73993794080639 0.25971913809372 0.78787032505183 92.906 35 Nb 0.76006205919361 0.75971913809372 0.71212967494817 92.906 36 Nb 0.23993794080639 0.24028086190628 0.71212967494817 92.906 37 Nb 0.47428568908114 0.63487329014321 0.00000000000000 92.906 38 Nb 0.52571431091886 0.36512670985679 0.00000000000000 92.906 39 Nb 0.97428568908114 0.86512670985679 0.50000000000000 92.906 40 Nb 0.02571431091886 0.13487329014321 0.50000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.100048640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.574674909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.362259560000004 Atomic positions (fractional): 1 O 0.48958871100306 0.27341322447451 0.11148933708514 15.999 > 1 2 O 0.48958871100306 0.27341322447451 0.61148933708514 15.999 > 1 3 O 0.51041128899694 0.72658677552549 0.11148933708514 15.999 > 3 4 O 0.51041128899694 0.72658677552549 0.61148933708514 15.999 > 3 5 O 0.98958871100306 0.22658677552549 0.13851066291486 15.999 > 5 6 O 0.98958871100306 0.22658677552549 0.63851066291486 15.999 > 5 7 O 0.01041128899694 0.77341322447451 0.13851066291486 15.999 > 7 8 O 0.01041128899694 0.77341322447451 0.63851066291486 15.999 > 7 9 O 0.51041128899694 0.72658677552549 0.38851066291486 15.999 > 9 10 O 0.51041128899694 0.72658677552549 0.88851066291486 15.999 > 9 11 O 0.48958871100306 0.27341322447451 0.38851066291486 15.999 > 11 12 O 0.48958871100306 0.27341322447451 0.88851066291486 15.999 > 11 13 O 0.01041128899694 0.77341322447451 0.36148933708514 15.999 > 13 14 O 0.01041128899694 0.77341322447451 0.86148933708514 15.999 > 13 15 O 0.98958871100306 0.22658677552549 0.36148933708514 15.999 > 15 16 O 0.98958871100306 0.22658677552549 0.86148933708514 15.999 > 15 17 Cl 0.17469756444764 0.61251301975231 0.00000000000000 35.453 > 17 18 Cl 0.17469756444764 0.61251301975231 0.50000000000000 35.453 > 17 19 Cl 0.82530243555236 0.38748698024769 0.00000000000000 35.453 > 19 20 Cl 0.82530243555236 0.38748698024769 0.50000000000000 35.453 > 19 21 Cl 0.67469756444764 0.88748698024769 0.25000000000000 35.453 > 21 22 Cl 0.67469756444764 0.88748698024769 0.75000000000000 35.453 > 21 23 Cl 0.32530243555236 0.11251301975231 0.25000000000000 35.453 > 23 24 Cl 0.32530243555236 0.11251301975231 0.75000000000000 35.453 > 23 25 Cl 0.00000000000000 0.00000000000000 0.37045479967445 35.453 > 25 26 Cl 0.00000000000000 0.00000000000000 0.87045479967445 35.453 > 25 27 Cl 0.50000000000000 0.50000000000000 0.37954520032555 35.453 > 27 28 Cl 0.50000000000000 0.50000000000000 0.87954520032555 35.453 > 27 29 Cl 0.00000000000000 0.00000000000000 0.12954520032555 35.453 > 29 30 Cl 0.00000000000000 0.00000000000000 0.62954520032555 35.453 > 29 31 Cl 0.50000000000000 0.50000000000000 0.12045479967445 35.453 > 31 32 Cl 0.50000000000000 0.50000000000000 0.62045479967445 35.453 > 31 33 Cl 0.20796478144524 0.37309052110957 0.25000000000000 35.453 > 33 34 Cl 0.20796478144524 0.37309052110957 0.75000000000000 35.453 > 33 35 Cl 0.79203521855476 0.62690947889043 0.25000000000000 35.453 > 35 36 Cl 0.79203521855476 0.62690947889043 0.75000000000000 35.453 > 35 37 Cl 0.70796478144524 0.12690947889043 0.00000000000000 35.453 > 37 38 Cl 0.70796478144524 0.12690947889043 0.50000000000000 35.453 > 37 39 Cl 0.29203521855476 0.87309052110957 0.00000000000000 35.453 > 39 40 Cl 0.29203521855476 0.87309052110957 0.50000000000000 35.453 > 39 41 Cl 0.20555903943097 0.35853891121768 0.00000000000000 35.453 > 41 42 Cl 0.20555903943097 0.35853891121768 0.50000000000000 35.453 > 41 43 Cl 0.79444096056903 0.64146108878232 0.00000000000000 35.453 > 43 44 Cl 0.79444096056903 0.64146108878232 0.50000000000000 35.453 > 43 45 Cl 0.70555903943097 0.14146108878232 0.25000000000000 35.453 > 45 46 Cl 0.70555903943097 0.14146108878232 0.75000000000000 35.453 > 45 47 Cl 0.29444096056903 0.85853891121768 0.25000000000000 35.453 > 47 48 Cl 0.29444096056903 0.85853891121768 0.75000000000000 35.453 > 47 49 Cl 0.27320932562463 0.12983282156776 0.00000000000000 35.453 > 49 50 Cl 0.27320932562463 0.12983282156776 0.50000000000000 35.453 > 49 51 Cl 0.72679067437537 0.87016717843224 0.00000000000000 35.453 > 51 52 Cl 0.72679067437537 0.87016717843224 0.50000000000000 35.453 > 51 53 Cl 0.77320932562463 0.37016717843224 0.25000000000000 35.453 > 53 54 Cl 0.77320932562463 0.37016717843224 0.75000000000000 35.453 > 53 55 Cl 0.22679067437537 0.62983282156776 0.25000000000000 35.453 > 55 56 Cl 0.22679067437537 0.62983282156776 0.75000000000000 35.453 > 55 57 Nb 0.73993794080639 0.25971913809372 0.10606483747409 92.906 > 57 58 Nb 0.73993794080639 0.25971913809372 0.60606483747409 92.906 > 57 59 Nb 0.26006205919361 0.74028086190628 0.10606483747409 92.906 > 59 60 Nb 0.26006205919361 0.74028086190628 0.60606483747409 92.906 > 59 61 Nb 0.23993794080639 0.24028086190628 0.14393516252592 92.906 > 61 62 Nb 0.23993794080639 0.24028086190628 0.64393516252591 92.906 > 61 63 Nb 0.76006205919361 0.75971913809372 0.14393516252592 92.906 > 63 64 Nb 0.76006205919361 0.75971913809372 0.64393516252591 92.906 > 63 65 Nb 0.26006205919361 0.74028086190628 0.39393516252591 92.906 > 65 66 Nb 0.26006205919361 0.74028086190628 0.89393516252591 92.906 > 65 67 Nb 0.73993794080639 0.25971913809372 0.39393516252591 92.906 > 67 68 Nb 0.73993794080639 0.25971913809372 0.89393516252591 92.906 > 67 69 Nb 0.76006205919361 0.75971913809372 0.35606483747409 92.906 > 69 70 Nb 0.76006205919361 0.75971913809372 0.85606483747409 92.906 > 69 71 Nb 0.23993794080639 0.24028086190628 0.35606483747409 92.906 > 71 72 Nb 0.23993794080639 0.24028086190628 0.85606483747409 92.906 > 71 73 Nb 0.47428568908114 0.63487329014321 0.00000000000000 92.906 > 73 74 Nb 0.47428568908114 0.63487329014321 0.50000000000000 92.906 > 73 75 Nb 0.52571431091886 0.36512670985679 0.00000000000000 92.906 > 75 76 Nb 0.52571431091886 0.36512670985679 0.50000000000000 92.906 > 75 77 Nb 0.97428568908114 0.86512670985679 0.25000000000000 92.906 > 77 78 Nb 0.97428568908114 0.86512670985679 0.75000000000000 92.906 > 77 79 Nb 0.02571431091886 0.13487329014321 0.25000000000000 92.906 > 79 80 Nb 0.02571431091886 0.13487329014321 0.75000000000000 92.906 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1004969 0.0000000 0.0000000 0.0000000 4.7927252 0.0000000 0.0000000 0.0000000 7.1321900 -------------------------- Born effective charges -------------------------- 1 O -3.5563095 -1.0335629 1.1972485 -0.7130188 -0.8336545 0.3445450 2.0210992 0.8845471 -1.5711636 2 O -3.5563095 -1.0335629 -1.1972485 -0.7130188 -0.8336545 -0.3445450 -2.0210992 -0.8845471 -1.5711636 3 O -3.5563095 1.0335629 -1.1972485 0.7130188 -0.8336545 0.3445450 -2.0210992 0.8845471 -1.5711636 4 O -3.5563095 1.0335629 1.1972485 0.7130188 -0.8336545 -0.3445450 2.0210992 -0.8845471 -1.5711636 5 O -3.5563095 -1.0335629 1.1972485 -0.7130188 -0.8336545 0.3445450 2.0210992 0.8845471 -1.5711636 6 O -3.5563095 -1.0335629 -1.1972485 -0.7130188 -0.8336545 -0.3445450 -2.0210992 -0.8845471 -1.5711636 7 O -3.5563095 1.0335629 -1.1972485 0.7130188 -0.8336545 0.3445450 -2.0210992 0.8845471 -1.5711636 8 O -3.5563095 1.0335629 1.1972485 0.7130188 -0.8336545 -0.3445450 2.0210992 -0.8845471 -1.5711636 9 Cl -0.5042600 -0.1766851 0.0000000 -0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 10 Cl -0.5042600 -0.1766851 0.0000000 -0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 11 Cl -0.5042600 0.1766851 0.0000000 0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 12 Cl -0.5042600 0.1766851 0.0000000 0.2421059 -0.2754527 0.0000000 0.0000000 0.0000000 -0.2237487 13 Cl -0.1755654 -0.3020026 0.0000000 -0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 14 Cl -0.1755654 0.3020026 0.0000000 0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 15 Cl -0.1755654 -0.3020026 0.0000000 -0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 16 Cl -0.1755654 0.3020026 0.0000000 0.1356183 -2.5025172 0.0000000 0.0000000 0.0000000 -0.9866571 17 Cl -0.1079594 0.0051226 0.0000000 0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 18 Cl -0.1079594 0.0051226 0.0000000 0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 19 Cl -0.1079594 -0.0051226 0.0000000 -0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 20 Cl -0.1079594 -0.0051226 0.0000000 -0.1421333 -0.6563493 0.0000000 0.0000000 0.0000000 -0.5577400 21 Cl -1.1800137 -0.2320044 0.0000000 -0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 22 Cl -1.1800137 -0.2320044 0.0000000 -0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 23 Cl -1.1800137 0.2320044 0.0000000 0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 24 Cl -1.1800137 0.2320044 0.0000000 0.0179361 -0.4491486 0.0000000 0.0000000 0.0000000 -1.3780258 25 Cl -0.4620452 0.1176484 0.0000000 -0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 26 Cl -0.4620452 0.1176484 0.0000000 -0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 27 Cl -0.4620452 -0.1176484 0.0000000 0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 28 Cl -0.4620452 -0.1176484 0.0000000 0.0140207 -0.5190137 0.0000000 0.0000000 0.0000000 -2.3310931 29 Nb 4.0827281 -1.1054372 1.1336243 -0.1461690 1.2237051 0.1340145 1.6366074 -0.5355944 3.6151933 30 Nb 4.0827281 -1.1054372 -1.1336243 -0.1461690 1.2237051 -0.1340145 -1.6366074 0.5355944 3.6151933 31 Nb 4.0827281 1.1054372 -1.1336243 0.1461690 1.2237051 0.1340145 -1.6366074 -0.5355944 3.6151933 32 Nb 4.0827281 1.1054372 1.1336243 0.1461690 1.2237051 -0.1340145 1.6366074 0.5355944 3.6151933 33 Nb 4.0827281 -1.1054372 1.1336243 -0.1461690 1.2237051 0.1340145 1.6366074 -0.5355944 3.6151933 34 Nb 4.0827281 -1.1054372 -1.1336243 -0.1461690 1.2237051 -0.1340145 -1.6366074 0.5355944 3.6151933 35 Nb 4.0827281 1.1054372 -1.1336243 0.1461690 1.2237051 0.1340145 -1.6366074 -0.5355944 3.6151933 36 Nb 4.0827281 1.1054372 1.1336243 0.1461690 1.2237051 -0.1340145 1.6366074 0.5355944 3.6151933 37 Nb 1.3770065 1.0187926 0.0000000 -0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 38 Nb 1.3770065 1.0187926 0.0000000 -0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 39 Nb 1.3770065 -1.0187926 0.0000000 0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 40 Nb 1.3770065 -1.0187926 0.0000000 0.2198582 3.6223803 0.0000000 0.0000000 0.0000000 1.3892053 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 3 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: 0.45, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.191 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.217 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.777 ( 0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.200 ( 0.000 0.000 0.000) 0.000 7.213 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.318 ( 0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 0.000) 0.000 7.501 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 7.700 ( 0.000 0.000 0.000) 0.000 7.729 ( 0.000 0.000 0.000) 0.000 7.729 ( 0.000 0.000 0.000) 0.000 7.819 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 8.116 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.301 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.415 ( 0.000 0.000 0.000) 0.000 8.421 ( 0.000 0.000 0.000) 0.000 8.502 ( 0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 0.000) 0.000 8.617 ( 0.000 0.000 0.000) 0.000 8.676 ( 0.000 0.000 0.000) 0.000 8.757 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 8.812 ( 0.000 0.000 0.000) 0.000 8.918 ( 0.000 0.000 0.000) 0.000 8.972 ( 0.000 0.000 0.000) 0.000 9.166 ( 0.000 0.000 0.000) 0.000 9.170 ( 0.000 0.000 0.000) 0.000 9.227 ( 0.000 0.000 0.000) 0.000 9.228 ( 0.000 0.000 0.000) 0.000 9.232 ( 0.000 0.000 0.000) 0.000 9.362 ( 0.000 0.000 0.000) 0.000 9.451 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.459 ( 0.000 0.000 0.000) 0.000 9.541 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.262 ( 0.000 0.000 0.000) 0.000 10.266 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.571 ( 0.000 0.000 0.000) 0.000 10.622 ( 0.000 0.000 0.000) 0.000 10.791 ( 0.000 0.000 0.000) 0.000 10.944 ( 0.000 0.000 0.000) 0.000 11.400 ( 0.000 0.000 0.000) 0.000 11.423 ( 0.000 0.000 0.000) 0.000 11.596 ( 0.000 0.000 0.000) 0.000 11.765 ( 0.000 0.000 0.000) 0.000 14.094 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 14.116 ( 0.000 0.000 0.000) 0.000 14.137 ( 0.000 0.000 0.000) 0.000 14.679 ( 0.000 0.000 0.000) 0.000 14.719 ( 0.000 0.000 0.000) 0.000 14.750 ( 0.000 0.000 0.000) 0.000 14.808 ( 0.000 0.000 0.000) 0.000 17.931 ( 0.000 0.000 0.000) 0.000 17.998 ( 0.000 0.000 0.000) 0.000 18.685 ( 0.000 0.000 0.000) 0.000 18.699 ( 0.000 0.000 0.000) 0.000 19.966 ( 0.000 0.000 0.000) 0.000 20.031 ( 0.000 0.000 0.000) 0.000 21.438 ( 0.000 0.000 0.000) 0.000 21.604 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 20.411 0.000 0.000) 20.411 0.571 ( 27.629 0.000 0.000) 27.629 1.066 ( 14.297 0.000 0.000) 14.297 1.388 ( 55.967 0.000 0.000) 55.967 1.685 ( 48.110 0.000 0.000) 48.110 1.820 ( -5.351 0.000 0.000) 5.351 2.125 ( -0.037 0.000 0.000) 0.037 2.331 ( -4.969 0.000 0.000) 4.969 2.355 ( -2.135 0.000 0.000) 2.135 2.425 ( -0.883 0.000 0.000) 0.883 2.930 ( 9.396 0.000 0.000) 9.396 3.195 ( 0.473 0.000 0.000) 0.473 3.280 ( -1.210 0.000 0.000) 1.210 3.353 ( 7.458 0.000 0.000) 7.458 3.420 ( 2.518 0.000 0.000) 2.518 3.428 ( 3.176 0.000 0.000) 3.176 3.491 ( 10.259 0.000 0.000) 10.259 3.495 ( 3.155 0.000 0.000) 3.155 3.781 ( -0.889 0.000 0.000) 0.889 3.843 ( 0.144 0.000 0.000) 0.144 3.846 ( -3.507 0.000 0.000) 3.507 3.893 ( -1.473 0.000 0.000) 1.473 4.018 ( 8.280 0.000 0.000) 8.280 4.038 ( -4.421 0.000 0.000) 4.421 4.131 ( -0.909 0.000 0.000) 0.909 4.167 ( 6.655 0.000 0.000) 6.655 4.403 ( 6.712 0.000 0.000) 6.712 4.505 ( 4.215 0.000 0.000) 4.215 4.512 ( 12.071 0.000 0.000) 12.071 4.833 ( 5.915 0.000 0.000) 5.915 4.904 ( 3.018 0.000 0.000) 3.018 5.174 ( 4.918 0.000 0.000) 4.918 5.245 ( -4.102 0.000 0.000) 4.102 5.473 ( -6.576 0.000 0.000) 6.576 5.501 ( -0.539 0.000 0.000) 0.539 5.703 ( -1.720 0.000 0.000) 1.720 5.795 ( 10.921 0.000 0.000) 10.921 6.073 ( 16.557 0.000 0.000) 16.557 6.142 ( 3.678 0.000 0.000) 3.678 6.210 ( -0.963 0.000 0.000) 0.963 6.251 ( -0.878 0.000 0.000) 0.878 6.301 ( -2.935 0.000 0.000) 2.935 6.335 ( -0.841 0.000 0.000) 0.841 6.353 ( -0.395 0.000 0.000) 0.395 6.561 ( -0.308 0.000 0.000) 0.308 6.627 ( 0.841 0.000 0.000) 0.841 6.656 ( -11.116 0.000 0.000) 11.116 6.669 ( -0.111 0.000 0.000) 0.111 6.686 ( -9.905 0.000 0.000) 9.905 6.770 ( -0.704 0.000 0.000) 0.704 6.834 ( -0.247 0.000 0.000) 0.247 6.855 ( -4.170 0.000 0.000) 4.170 7.124 ( -7.109 0.000 0.000) 7.109 7.136 ( -0.136 0.000 0.000) 0.136 7.237 ( 0.304 0.000 0.000) 0.304 7.358 ( -6.758 0.000 0.000) 6.758 7.364 ( 4.517 0.000 0.000) 4.517 7.448 ( 0.046 0.000 0.000) 0.046 7.449 ( -9.327 0.000 0.000) 9.327 7.522 ( 1.926 0.000 0.000) 1.926 7.580 ( -10.672 0.000 0.000) 10.672 7.647 ( -6.482 0.000 0.000) 6.482 7.719 ( -0.851 0.000 0.000) 0.851 7.823 ( 0.584 0.000 0.000) 0.584 7.965 ( -1.206 0.000 0.000) 1.206 8.064 ( -3.892 0.000 0.000) 3.892 8.250 ( -1.843 0.000 0.000) 1.843 8.302 ( -1.894 0.000 0.000) 1.894 8.303 ( 0.180 0.000 0.000) 0.180 8.311 ( -1.431 0.000 0.000) 1.431 8.333 ( 0.539 0.000 0.000) 0.539 8.402 ( -1.795 0.000 0.000) 1.795 8.417 ( -0.063 0.000 0.000) 0.063 8.442 ( -5.798 0.000 0.000) 5.798 8.519 ( -1.752 0.000 0.000) 1.752 8.631 ( 0.874 0.000 0.000) 0.874 8.707 ( 3.497 0.000 0.000) 3.497 8.788 ( -1.067 0.000 0.000) 1.067 8.802 ( -0.865 0.000 0.000) 0.865 8.830 ( -8.365 0.000 0.000) 8.365 8.851 ( 6.162 0.000 0.000) 6.162 8.908 ( -5.366 0.000 0.000) 5.366 9.215 ( 3.440 0.000 0.000) 3.440 9.221 ( 4.325 0.000 0.000) 4.325 9.240 ( 1.249 0.000 0.000) 1.249 9.246 ( 1.275 0.000 0.000) 1.275 9.266 ( 3.260 0.000 0.000) 3.260 9.377 ( 0.641 0.000 0.000) 0.641 9.395 ( -5.459 0.000 0.000) 5.459 9.422 ( -2.387 0.000 0.000) 2.387 9.426 ( -2.701 0.000 0.000) 2.701 9.487 ( -5.035 0.000 0.000) 5.035 10.103 ( -3.979 0.000 0.000) 3.979 10.224 ( -3.191 0.000 0.000) 3.191 10.244 ( -1.864 0.000 0.000) 1.864 10.292 ( -0.598 0.000 0.000) 0.598 10.625 ( 4.060 0.000 0.000) 4.060 10.696 ( 4.841 0.000 0.000) 4.841 10.795 ( 0.282 0.000 0.000) 0.282 10.945 ( -0.030 0.000 0.000) 0.030 11.438 ( 3.075 0.000 0.000) 3.075 11.477 ( 2.146 0.000 0.000) 2.146 11.589 ( -0.589 0.000 0.000) 0.589 11.733 ( -2.811 0.000 0.000) 2.811 14.100 ( 0.537 0.000 0.000) 0.537 14.113 ( 0.234 0.000 0.000) 0.234 14.123 ( 0.564 0.000 0.000) 0.564 14.139 ( 0.205 0.000 0.000) 0.205 14.728 ( 0.770 0.000 0.000) 0.770 14.753 ( 0.244 0.000 0.000) 0.244 14.758 ( 0.744 0.000 0.000) 0.744 14.806 ( -0.158 0.000 0.000) 0.158 18.076 ( 13.683 0.000 0.000) 13.683 18.143 ( 13.663 0.000 0.000) 13.663 19.097 ( 35.360 0.000 0.000) 35.360 19.837 ( -12.280 0.000 0.000) 12.280 19.902 ( -12.268 0.000 0.000) 12.268 20.736 ( 4.768 0.000 0.000) 4.768 21.386 ( -4.983 0.000 0.000) 4.983 21.485 ( -11.253 0.000 0.000) 11.253 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 23.588 0.000 0.000) 23.588 1.132 ( 26.723 0.000 0.000) 26.723 1.433 ( 20.132 0.000 0.000) 20.132 1.743 ( -1.117 0.000 0.000) 1.117 1.789 ( -15.908 0.000 0.000) 15.908 1.870 ( -4.157 0.000 0.000) 4.157 2.096 ( -17.390 0.000 0.000) 17.390 2.202 ( -13.036 0.000 0.000) 13.036 2.707 ( 35.979 0.000 0.000) 35.979 2.930 ( 36.302 0.000 0.000) 36.302 3.108 ( 6.161 0.000 0.000) 6.161 3.210 ( 0.968 0.000 0.000) 0.968 3.255 ( -1.154 0.000 0.000) 1.154 3.499 ( 3.328 0.000 0.000) 3.328 3.506 ( 4.191 0.000 0.000) 4.191 3.546 ( 11.387 0.000 0.000) 11.387 3.583 ( 5.075 0.000 0.000) 5.075 3.683 ( 6.195 0.000 0.000) 6.195 3.746 ( -6.641 0.000 0.000) 6.641 3.759 ( -1.971 0.000 0.000) 1.971 3.847 ( -2.867 0.000 0.000) 2.867 3.853 ( 1.102 0.000 0.000) 1.102 3.915 ( -7.228 0.000 0.000) 7.228 4.060 ( -6.032 0.000 0.000) 6.032 4.362 ( 26.500 0.000 0.000) 26.500 4.467 ( 24.144 0.000 0.000) 24.144 4.610 ( 13.291 0.000 0.000) 13.291 4.669 ( 11.661 0.000 0.000) 11.661 4.819 ( 15.007 0.000 0.000) 15.007 4.977 ( 6.241 0.000 0.000) 6.241 4.991 ( 5.125 0.000 0.000) 5.125 5.115 ( -8.651 0.000 0.000) 8.651 5.272 ( -12.738 0.000 0.000) 12.738 5.276 ( 4.209 0.000 0.000) 4.209 5.469 ( -4.071 0.000 0.000) 4.071 5.636 ( -6.158 0.000 0.000) 6.158 6.080 ( 15.443 0.000 0.000) 15.443 6.149 ( -4.352 0.000 0.000) 4.352 6.185 ( -9.128 0.000 0.000) 9.128 6.187 ( -8.070 0.000 0.000) 8.070 6.242 ( 4.224 0.000 0.000) 4.224 6.269 ( -13.281 0.000 0.000) 13.281 6.336 ( -1.490 0.000 0.000) 1.490 6.348 ( -8.336 0.000 0.000) 8.336 6.404 ( -12.030 0.000 0.000) 12.030 6.476 ( 19.102 0.000 0.000) 19.102 6.534 ( -3.318 0.000 0.000) 3.318 6.651 ( 1.485 0.000 0.000) 1.485 6.668 ( 0.099 0.000 0.000) 0.099 6.737 ( -5.596 0.000 0.000) 5.596 6.751 ( -0.804 0.000 0.000) 0.804 6.836 ( -0.409 0.000 0.000) 0.409 7.007 ( -2.218 0.000 0.000) 2.218 7.163 ( 3.922 0.000 0.000) 3.922 7.200 ( -6.146 0.000 0.000) 6.146 7.203 ( -6.224 0.000 0.000) 6.224 7.283 ( -6.172 0.000 0.000) 6.172 7.361 ( -5.270 0.000 0.000) 5.270 7.434 ( -1.990 0.000 0.000) 1.990 7.503 ( 8.534 0.000 0.000) 8.534 7.512 ( -6.335 0.000 0.000) 6.335 7.571 ( 2.510 0.000 0.000) 2.510 7.699 ( -0.759 0.000 0.000) 0.759 7.861 ( 4.044 0.000 0.000) 4.044 7.945 ( -0.408 0.000 0.000) 0.408 7.993 ( -2.758 0.000 0.000) 2.758 8.134 ( -15.880 0.000 0.000) 15.880 8.233 ( 0.387 0.000 0.000) 0.387 8.247 ( -5.945 0.000 0.000) 5.945 8.309 ( 0.380 0.000 0.000) 0.380 8.339 ( -3.852 0.000 0.000) 3.852 8.343 ( -2.000 0.000 0.000) 2.000 8.351 ( 1.318 0.000 0.000) 1.318 8.425 ( 0.827 0.000 0.000) 0.827 8.482 ( -1.757 0.000 0.000) 1.757 8.554 ( -10.918 0.000 0.000) 10.918 8.694 ( 0.015 0.000 0.000) 0.015 8.759 ( -1.697 0.000 0.000) 1.697 8.783 ( -0.813 0.000 0.000) 0.813 8.809 ( -3.244 0.000 0.000) 3.244 8.821 ( 7.338 0.000 0.000) 7.338 8.988 ( 7.197 0.000 0.000) 7.197 9.193 ( -7.935 0.000 0.000) 7.935 9.274 ( 1.932 0.000 0.000) 1.932 9.280 ( 1.946 0.000 0.000) 1.946 9.296 ( -0.815 0.000 0.000) 0.815 9.327 ( 0.916 0.000 0.000) 0.916 9.337 ( 2.883 0.000 0.000) 2.883 9.367 ( -2.636 0.000 0.000) 2.636 9.371 ( -2.473 0.000 0.000) 2.473 9.372 ( -2.226 0.000 0.000) 2.226 9.405 ( 1.266 0.000 0.000) 1.266 10.057 ( -0.019 0.000 0.000) 0.019 10.177 ( -0.681 0.000 0.000) 0.681 10.183 ( -3.927 0.000 0.000) 3.927 10.260 ( -2.536 0.000 0.000) 2.536 10.707 ( 3.633 0.000 0.000) 3.633 10.795 ( -0.500 0.000 0.000) 0.500 10.801 ( 4.890 0.000 0.000) 4.890 10.934 ( -1.246 0.000 0.000) 1.246 11.503 ( 2.825 0.000 0.000) 2.825 11.532 ( 3.017 0.000 0.000) 3.017 11.573 ( -0.930 0.000 0.000) 0.930 11.665 ( -3.458 0.000 0.000) 3.458 14.112 ( 0.550 0.000 0.000) 0.550 14.119 ( 0.205 0.000 0.000) 0.205 14.136 ( 0.588 0.000 0.000) 0.588 14.144 ( 0.165 0.000 0.000) 0.165 14.745 ( 0.741 0.000 0.000) 0.741 14.758 ( 0.123 0.000 0.000) 0.123 14.776 ( 0.869 0.000 0.000) 0.869 14.802 ( -0.344 0.000 0.000) 0.344 18.465 ( 23.110 0.000 0.000) 23.110 18.531 ( 23.078 0.000 0.000) 23.078 19.481 ( -21.716 0.000 0.000) 21.716 19.546 ( -21.692 0.000 0.000) 21.692 19.910 ( 39.449 0.000 0.000) 39.449 20.873 ( 8.199 0.000 0.000) 8.199 21.150 ( -20.504 0.000 0.000) 20.504 21.249 ( -8.529 0.000 0.000) 8.529 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -23.962 0.000 0.000) 23.962 1.341 ( 23.962 0.000 0.000) 23.962 1.659 ( -24.091 0.000 0.000) 24.091 1.659 ( 24.091 0.000 0.000) 24.091 1.780 ( -4.129 0.000 0.000) 4.129 1.780 ( 4.129 0.000 0.000) 4.129 1.853 ( -19.724 0.000 0.000) 19.724 1.853 ( 19.724 0.000 0.000) 19.724 3.120 ( -6.788 0.000 0.000) 6.788 3.120 ( 6.788 0.000 0.000) 6.788 3.232 ( -1.118 0.000 0.000) 1.118 3.232 ( 1.118 0.000 0.000) 1.118 3.505 ( -18.849 0.000 0.000) 18.849 3.505 ( 18.849 0.000 0.000) 18.849 3.545 ( -0.545 0.000 0.000) 0.545 3.545 ( 0.545 0.000 0.000) 0.545 3.688 ( -4.687 0.000 0.000) 4.687 3.688 ( 4.687 0.000 0.000) 4.687 3.757 ( -6.324 0.000 0.000) 6.324 3.757 ( 6.324 0.000 0.000) 6.324 3.790 ( -5.521 0.000 0.000) 5.521 3.790 ( 5.521 0.000 0.000) 5.521 3.909 ( -6.203 0.000 0.000) 6.203 3.909 ( 6.203 0.000 0.000) 6.203 4.892 ( -12.737 0.000 0.000) 12.737 4.892 ( 12.737 0.000 0.000) 12.737 4.920 ( -14.425 0.000 0.000) 14.425 4.920 ( 14.425 0.000 0.000) 14.425 4.967 ( -16.102 0.000 0.000) 16.102 4.967 ( 16.102 0.000 0.000) 16.102 4.989 ( -10.781 0.000 0.000) 10.781 4.989 ( 10.781 0.000 0.000) 10.781 5.171 ( -20.831 0.000 0.000) 20.831 5.171 ( 20.831 0.000 0.000) 20.831 5.386 ( -11.642 0.000 0.000) 11.642 5.386 ( 11.642 0.000 0.000) 11.642 6.028 ( -3.241 0.000 0.000) 3.241 6.028 ( 3.241 0.000 0.000) 3.241 6.065 ( -0.183 0.000 0.000) 0.183 6.065 ( 0.183 0.000 0.000) 0.183 6.305 ( -0.601 0.000 0.000) 0.601 6.305 ( 0.601 0.000 0.000) 0.601 6.313 ( -1.177 0.000 0.000) 1.177 6.313 ( 1.177 0.000 0.000) 1.177 6.375 ( -12.024 0.000 0.000) 12.024 6.375 ( 12.024 0.000 0.000) 12.024 6.664 ( -1.419 0.000 0.000) 1.419 6.664 ( 1.419 0.000 0.000) 1.419 6.682 ( -0.342 0.000 0.000) 0.342 6.682 ( 0.342 0.000 0.000) 0.342 6.796 ( -4.277 0.000 0.000) 4.277 6.796 ( 4.277 0.000 0.000) 4.277 7.060 ( -6.303 0.000 0.000) 6.303 7.060 ( 6.303 0.000 0.000) 6.303 7.158 ( -2.262 0.000 0.000) 2.262 7.158 ( 2.262 0.000 0.000) 2.262 7.324 ( -9.239 0.000 0.000) 9.239 7.324 ( 9.239 0.000 0.000) 9.239 7.396 ( -4.639 0.000 0.000) 4.639 7.396 ( 4.639 0.000 0.000) 4.639 7.611 ( -0.492 0.000 0.000) 0.492 7.611 ( 0.492 0.000 0.000) 0.492 7.792 ( -13.153 0.000 0.000) 13.153 7.792 ( 13.153 0.000 0.000) 13.153 7.953 ( -1.148 0.000 0.000) 1.148 7.953 ( 1.148 0.000 0.000) 1.148 8.033 ( -12.309 0.000 0.000) 12.309 8.033 ( 12.309 0.000 0.000) 12.309 8.266 ( -2.770 0.000 0.000) 2.770 8.266 ( 2.770 0.000 0.000) 2.770 8.320 ( -0.697 0.000 0.000) 0.697 8.320 ( 0.697 0.000 0.000) 0.697 8.397 ( -3.767 0.000 0.000) 3.767 8.397 ( 3.767 0.000 0.000) 3.767 8.449 ( -1.438 0.000 0.000) 1.438 8.449 ( 1.438 0.000 0.000) 1.438 8.722 ( -1.796 0.000 0.000) 1.796 8.722 ( 1.796 0.000 0.000) 1.796 8.776 ( -0.351 0.000 0.000) 0.351 8.776 ( 0.351 0.000 0.000) 0.351 8.999 ( -9.626 0.000 0.000) 9.626 8.999 ( 9.626 0.000 0.000) 9.626 9.151 ( -8.481 0.000 0.000) 8.481 9.151 ( 8.481 0.000 0.000) 8.481 9.317 ( -2.240 0.000 0.000) 2.240 9.317 ( 2.240 0.000 0.000) 2.240 9.323 ( -2.199 0.000 0.000) 2.199 9.323 ( 2.199 0.000 0.000) 2.199 9.362 ( -0.569 0.000 0.000) 0.569 9.362 ( 0.569 0.000 0.000) 0.569 9.403 ( -1.526 0.000 0.000) 1.526 9.403 ( 1.526 0.000 0.000) 1.526 10.099 ( -3.660 0.000 0.000) 3.660 10.099 ( 3.660 0.000 0.000) 3.660 10.201 ( -2.612 0.000 0.000) 2.612 10.201 ( 2.612 0.000 0.000) 2.612 10.768 ( -2.192 0.000 0.000) 2.192 10.768 ( 2.192 0.000 0.000) 2.192 10.887 ( -3.332 0.000 0.000) 3.332 10.887 ( 3.332 0.000 0.000) 3.332 11.548 ( -1.620 0.000 0.000) 1.620 11.548 ( 1.620 0.000 0.000) 1.620 11.597 ( -3.198 0.000 0.000) 3.198 11.597 ( 3.198 0.000 0.000) 3.198 14.120 ( -0.150 0.000 0.000) 0.150 14.120 ( 0.150 0.000 0.000) 0.150 14.144 ( -0.190 0.000 0.000) 0.190 14.144 ( 0.190 0.000 0.000) 0.190 14.756 ( -0.324 0.000 0.000) 0.324 14.756 ( 0.324 0.000 0.000) 0.324 14.791 ( -0.642 0.000 0.000) 0.642 14.791 ( 0.642 0.000 0.000) 0.642 18.980 ( -25.840 0.000 0.000) 25.840 18.980 ( 25.840 0.000 0.000) 25.840 19.046 ( -25.808 0.000 0.000) 25.808 19.046 ( 25.808 0.000 0.000) 25.808 20.631 ( -30.088 0.000 0.000) 30.088 20.631 ( 30.088 0.000 0.000) 30.088 21.059 ( -9.526 0.000 0.000) 9.526 21.059 ( 9.526 0.000 0.000) 9.526 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 17.683 0.000) 17.683 0.482 ( 0.000 18.976 0.000) 18.976 0.774 ( 0.000 -11.048 0.000) 11.048 0.822 ( 0.000 -8.426 0.000) 8.426 0.864 ( 0.000 33.931 0.000) 33.931 1.572 ( 0.000 -24.733 0.000) 24.733 2.157 ( 0.000 4.455 0.000) 4.455 2.317 ( 0.000 -9.800 0.000) 9.800 2.359 ( 0.000 0.078 0.000) 0.078 2.360 ( 0.000 -0.014 0.000) 0.014 3.044 ( 0.000 10.923 0.000) 10.923 3.169 ( 0.000 -0.800 0.000) 0.800 3.215 ( 0.000 1.955 0.000) 1.955 3.267 ( 0.000 -2.237 0.000) 2.237 3.385 ( 0.000 -0.442 0.000) 0.442 3.385 ( 0.000 -0.253 0.000) 0.253 3.411 ( 0.000 4.241 0.000) 4.241 3.564 ( 0.000 6.827 0.000) 6.827 3.612 ( 0.000 -11.859 0.000) 11.859 3.722 ( 0.000 -5.964 0.000) 5.964 3.895 ( 0.000 0.100 0.000) 0.100 3.904 ( 0.000 -0.744 0.000) 0.744 3.995 ( 0.000 3.027 0.000) 3.027 4.057 ( 0.000 -2.446 0.000) 2.446 4.158 ( 0.000 1.784 0.000) 1.784 4.172 ( 0.000 1.506 0.000) 1.506 4.365 ( 0.000 2.676 0.000) 2.676 4.434 ( 0.000 -2.788 0.000) 2.788 4.491 ( 0.000 9.080 0.000) 9.080 4.696 ( 0.000 -6.750 0.000) 6.750 4.897 ( 0.000 3.867 0.000) 3.867 5.020 ( 0.000 -6.289 0.000) 6.289 5.341 ( 0.000 4.264 0.000) 4.264 5.456 ( 0.000 -5.284 0.000) 5.284 5.578 ( 0.000 4.568 0.000) 4.568 5.676 ( 0.000 -3.531 0.000) 3.531 5.751 ( 0.000 4.568 0.000) 4.568 5.847 ( 0.000 -3.410 0.000) 3.410 6.093 ( 0.000 3.005 0.000) 3.005 6.167 ( 0.000 -3.130 0.000) 3.130 6.296 ( 0.000 1.790 0.000) 1.790 6.325 ( 0.000 -0.473 0.000) 0.473 6.339 ( 0.000 -0.018 0.000) 0.018 6.350 ( 0.000 -0.649 0.000) 0.649 6.582 ( 0.000 1.339 0.000) 1.339 6.609 ( 0.000 -0.818 0.000) 0.818 6.689 ( 0.000 1.624 0.000) 1.624 6.739 ( 0.000 -2.417 0.000) 2.417 6.779 ( 0.000 0.095 0.000) 0.095 6.782 ( 0.000 -0.160 0.000) 0.160 6.858 ( 0.000 1.418 0.000) 1.418 6.888 ( 0.000 -1.132 0.000) 1.132 7.195 ( 0.000 4.014 0.000) 4.014 7.203 ( 0.000 0.230 0.000) 0.230 7.209 ( 0.000 -0.282 0.000) 0.282 7.283 ( 0.000 -2.999 0.000) 2.999 7.469 ( 0.000 1.579 0.000) 1.579 7.496 ( 0.000 -0.581 0.000) 0.581 7.551 ( 0.000 0.015 0.000) 0.015 7.553 ( 0.000 -0.159 0.000) 0.159 7.725 ( 0.000 0.274 0.000) 0.274 7.767 ( 0.000 -3.188 0.000) 3.188 7.767 ( 0.000 3.203 0.000) 3.203 7.865 ( 0.000 -5.145 0.000) 5.145 8.080 ( 0.000 2.537 0.000) 2.537 8.111 ( 0.000 -0.534 0.000) 0.534 8.305 ( 0.000 0.297 0.000) 0.297 8.315 ( 0.000 -0.635 0.000) 0.635 8.319 ( 0.000 0.128 0.000) 0.128 8.322 ( 0.000 -0.124 0.000) 0.124 8.377 ( 0.000 0.637 0.000) 0.637 8.403 ( 0.000 -1.309 0.000) 1.309 8.458 ( 0.000 2.768 0.000) 2.768 8.505 ( 0.000 -1.075 0.000) 1.075 8.567 ( 0.000 3.990 0.000) 3.990 8.620 ( 0.000 -0.364 0.000) 0.364 8.688 ( 0.000 1.171 0.000) 1.171 8.729 ( 0.000 -2.054 0.000) 2.054 8.782 ( 0.000 -0.937 0.000) 0.937 8.788 ( 0.000 -1.460 0.000) 1.460 8.936 ( 0.000 1.247 0.000) 1.247 8.962 ( 0.000 -0.838 0.000) 0.838 9.169 ( 0.000 -0.043 0.000) 0.043 9.169 ( 0.000 -0.067 0.000) 0.067 9.228 ( 0.000 0.121 0.000) 0.121 9.231 ( 0.000 -0.092 0.000) 0.092 9.250 ( 0.000 1.842 0.000) 1.842 9.309 ( 0.000 -3.111 0.000) 3.111 9.452 ( 0.000 0.137 0.000) 0.137 9.456 ( 0.000 -0.190 0.000) 0.190 9.498 ( 0.000 2.153 0.000) 2.153 9.534 ( 0.000 -0.993 0.000) 0.993 10.166 ( 0.000 2.672 0.000) 2.672 10.232 ( 0.000 -2.627 0.000) 2.627 10.298 ( 0.000 0.240 0.000) 0.240 10.303 ( 0.000 -0.109 0.000) 0.109 10.584 ( 0.000 1.016 0.000) 1.016 10.610 ( 0.000 -1.004 0.000) 1.004 10.892 ( 0.000 1.406 0.000) 1.406 10.927 ( 0.000 -1.367 0.000) 1.367 11.406 ( 0.000 0.453 0.000) 0.453 11.417 ( 0.000 -0.446 0.000) 0.446 11.735 ( 0.000 0.777 0.000) 0.777 11.755 ( 0.000 -0.775 0.000) 0.775 14.096 ( 0.000 0.204 0.000) 0.204 14.103 ( 0.000 -0.377 0.000) 0.377 14.125 ( 0.000 0.451 0.000) 0.451 14.134 ( 0.000 -0.278 0.000) 0.278 14.687 ( 0.000 0.694 0.000) 0.694 14.706 ( 0.000 -0.875 0.000) 0.875 14.795 ( 0.000 0.500 0.000) 0.500 14.805 ( 0.000 -0.317 0.000) 0.317 17.948 ( 0.000 1.308 0.000) 1.308 17.981 ( 0.000 -1.351 0.000) 1.351 18.689 ( 0.000 0.272 0.000) 0.272 18.696 ( 0.000 -0.271 0.000) 0.271 19.983 ( 0.000 1.300 0.000) 1.300 20.015 ( 0.000 -1.258 0.000) 1.258 21.605 ( 0.000 0.089 0.000) 0.089 21.607 ( 0.000 -0.100 0.000) 0.100 ======================= Grid point 8 (6/32) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 21.739 10.543 0.000) 24.161 0.814 ( 4.035 26.342 0.000) 26.649 0.956 ( 15.945 -8.879 0.000) 18.250 1.396 ( 6.300 -22.031 0.000) 22.915 1.536 ( 53.001 9.688 0.000) 53.880 1.728 ( 39.660 -5.501 0.000) 40.039 2.179 ( 3.081 4.213 0.000) 5.220 2.330 ( 3.891 -7.739 0.000) 8.662 2.340 ( -4.076 0.598 0.000) 4.120 2.351 ( -2.689 -0.346 0.000) 2.711 3.077 ( 4.784 10.598 0.000) 11.628 3.216 ( 0.271 1.687 0.000) 1.709 3.259 ( -0.545 -1.683 0.000) 1.769 3.280 ( 7.117 -5.905 0.000) 9.248 3.409 ( 2.530 -0.069 0.000) 2.531 3.419 ( 2.886 -0.699 0.000) 2.970 3.525 ( 9.154 3.567 0.000) 9.825 3.577 ( 1.939 5.804 0.000) 6.120 3.676 ( 4.444 -9.180 0.000) 10.199 3.715 ( 0.005 -5.297 0.000) 5.297 3.857 ( -3.056 0.725 0.000) 3.141 3.880 ( -1.945 -1.238 0.000) 2.305 4.045 ( 5.021 1.672 0.000) 5.292 4.068 ( -1.907 0.191 0.000) 1.916 4.150 ( 1.907 0.930 0.000) 2.121 4.164 ( 1.495 -0.127 0.000) 1.500 4.429 ( 6.151 2.066 0.000) 6.489 4.480 ( 4.933 -1.975 0.000) 5.314 4.607 ( 10.597 7.295 0.000) 12.865 4.769 ( 6.938 -5.432 0.000) 8.812 4.948 ( 4.052 3.791 0.000) 5.549 5.071 ( 4.354 -6.500 0.000) 7.823 5.295 ( -4.477 4.030 0.000) 6.024 5.404 ( -5.360 -4.826 0.000) 7.213 5.583 ( 0.174 5.125 0.000) 5.128 5.680 ( -0.720 -2.723 0.000) 2.817 5.870 ( 11.035 5.465 0.000) 12.314 6.002 ( 13.890 -5.320 0.000) 14.874 6.137 ( 3.664 0.765 0.000) 3.743 6.175 ( 0.848 -2.099 0.000) 2.264 6.278 ( -1.541 1.646 0.000) 2.255 6.310 ( -1.895 0.536 0.000) 1.970 6.316 ( -1.894 -1.159 0.000) 2.220 6.334 ( -1.299 -0.994 0.000) 1.636 6.587 ( 0.449 1.633 0.000) 1.694 6.616 ( 0.684 -0.864 0.000) 1.102 6.677 ( -10.660 0.740 0.000) 10.685 6.685 ( -9.989 -0.132 0.000) 9.990 6.689 ( 0.010 1.637 0.000) 1.637 6.736 ( -0.237 -2.216 0.000) 2.228 6.850 ( -0.845 0.811 0.000) 1.171 6.859 ( -2.537 0.093 0.000) 2.539 7.126 ( -6.487 0.281 0.000) 6.493 7.147 ( -3.661 -2.040 0.000) 4.191 7.190 ( -0.047 4.390 0.000) 4.390 7.302 ( 1.867 -4.489 0.000) 4.862 7.446 ( -8.519 1.023 0.000) 8.580 7.450 ( -8.963 0.082 0.000) 8.964 7.484 ( 1.419 2.050 0.000) 2.493 7.518 ( 1.938 -0.695 0.000) 2.058 7.662 ( -10.622 2.156 0.000) 10.839 7.678 ( -11.117 1.666 0.000) 11.242 7.719 ( -0.524 0.630 0.000) 0.820 7.769 ( 0.377 -3.394 0.000) 3.415 8.015 ( -3.309 3.232 0.000) 4.626 8.060 ( -3.970 -0.748 0.000) 4.040 8.301 ( -3.138 3.969 0.000) 5.060 8.304 ( -1.322 0.139 0.000) 1.329 8.306 ( -0.745 0.106 0.000) 0.752 8.310 ( -0.846 0.036 0.000) 0.847 8.318 ( 0.231 -0.639 0.000) 0.680 8.383 ( -1.696 -2.504 0.000) 3.024 8.432 ( -1.380 2.049 0.000) 2.470 8.487 ( -1.747 -2.334 0.000) 2.915 8.523 ( -4.605 5.256 0.000) 6.988 8.617 ( -1.110 -2.080 0.000) 2.357 8.731 ( 4.092 2.237 0.000) 4.664 8.757 ( -2.630 -0.743 0.000) 2.733 8.776 ( -1.074 -1.634 0.000) 1.956 8.803 ( 5.374 -3.441 0.000) 6.381 8.868 ( -5.557 1.816 0.000) 5.847 8.899 ( -5.231 -0.831 0.000) 5.297 9.215 ( 3.734 -0.003 0.000) 3.734 9.217 ( 4.118 -0.196 0.000) 4.123 9.242 ( 1.247 0.122 0.000) 1.253 9.245 ( 1.259 -0.103 0.000) 1.264 9.280 ( 3.053 1.267 0.000) 3.306 9.324 ( 1.445 -2.496 0.000) 2.884 9.423 ( -2.450 0.053 0.000) 2.451 9.424 ( -2.606 -0.085 0.000) 2.607 9.441 ( -4.911 2.074 0.000) 5.331 9.477 ( -5.140 -0.969 0.000) 5.231 10.119 ( -3.368 1.729 0.000) 3.786 10.171 ( -3.393 -2.492 0.000) 4.210 10.280 ( -1.885 0.965 0.000) 2.117 10.292 ( -1.020 -0.155 0.000) 1.032 10.643 ( 4.365 1.396 0.000) 4.583 10.678 ( 4.852 -1.415 0.000) 5.054 10.858 ( -1.300 3.530 0.000) 3.761 10.922 ( -0.413 -1.971 0.000) 2.013 11.445 ( 3.089 0.572 0.000) 3.141 11.462 ( 3.006 -0.834 0.000) 3.120 11.654 ( -3.714 3.545 0.000) 5.134 11.714 ( -3.263 -1.688 0.000) 3.673 14.102 ( 0.510 0.180 0.000) 0.541 14.108 ( 0.417 -0.314 0.000) 0.522 14.129 ( 0.366 0.375 0.000) 0.524 14.137 ( 0.245 -0.241 0.000) 0.344 14.721 ( 1.332 -0.410 0.000) 1.394 14.723 ( 1.455 -0.645 0.000) 1.591 14.789 ( -0.160 0.984 0.000) 0.997 14.803 ( -0.127 -0.338 0.000) 0.361 18.092 ( 13.672 1.301 0.000) 13.734 18.126 ( 13.661 -1.350 0.000) 13.728 19.218 ( 41.829 11.817 0.000) 43.467 19.771 ( 53.574 -41.019 0.000) 67.474 19.854 ( -12.270 1.306 0.000) 12.340 19.886 ( -12.265 -1.257 0.000) 12.329 21.487 ( -9.857 1.303 0.000) 9.942 21.492 ( -10.530 0.554 0.000) 10.545 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 9.500 10.406 0.000) 14.090 1.204 ( 24.481 5.710 0.000) 25.138 1.317 ( -5.955 -19.984 0.000) 20.853 1.352 ( 21.082 -6.171 0.000) 21.966 1.974 ( -0.837 7.534 0.000) 7.580 2.039 ( -5.658 3.898 0.000) 6.871 2.131 ( -15.875 2.432 0.000) 16.060 2.182 ( -13.842 -1.720 0.000) 13.948 2.745 ( 35.264 3.500 0.000) 35.438 2.861 ( 32.777 -5.493 0.000) 33.234 3.226 ( 0.605 1.161 0.000) 1.310 3.228 ( 10.506 9.883 0.000) 14.424 3.249 ( -0.458 -0.639 0.000) 0.786 3.465 ( 11.830 -8.067 0.000) 14.318 3.481 ( 3.652 -0.624 0.000) 3.705 3.488 ( 3.286 -0.967 0.000) 3.426 3.642 ( 3.570 3.824 0.000) 5.231 3.682 ( 4.611 0.471 0.000) 4.635 3.724 ( 0.124 -2.866 0.000) 2.869 3.730 ( 0.736 -4.071 0.000) 4.137 3.782 ( -4.081 1.797 0.000) 4.460 3.834 ( -2.343 -1.832 0.000) 2.974 3.954 ( -7.897 2.061 0.000) 8.161 4.017 ( -7.516 -3.248 0.000) 8.188 4.401 ( 25.258 2.499 0.000) 25.382 4.448 ( 24.299 -1.511 0.000) 24.346 4.624 ( 12.623 1.095 0.000) 12.670 4.653 ( 11.787 -1.214 0.000) 11.849 4.873 ( 12.803 3.724 0.000) 13.334 4.944 ( 8.146 -2.203 0.000) 8.439 5.045 ( 5.123 4.032 0.000) 6.519 5.153 ( -9.322 3.057 0.000) 9.810 5.171 ( 4.861 -6.386 0.000) 8.026 5.231 ( -11.312 -3.173 0.000) 11.749 5.552 ( -4.818 4.428 0.000) 6.544 5.622 ( -6.149 -1.554 0.000) 6.342 6.150 ( 14.353 5.771 0.000) 15.469 6.154 ( -4.603 0.454 0.000) 4.626 6.167 ( -7.369 -0.623 0.000) 7.395 6.218 ( -8.374 1.310 0.000) 8.476 6.239 ( -0.563 -0.395 0.000) 0.688 6.268 ( -5.359 0.604 0.000) 5.393 6.304 ( -1.007 -1.879 0.000) 2.132 6.318 ( 12.944 -8.292 0.000) 15.372 6.373 ( -11.353 1.219 0.000) 11.418 6.396 ( -12.494 -0.680 0.000) 12.513 6.602 ( 1.231 1.902 0.000) 2.266 6.632 ( 0.683 -1.072 0.000) 1.271 6.692 ( 0.405 1.571 0.000) 1.623 6.730 ( -0.388 -1.488 0.000) 1.538 6.790 ( -2.948 3.025 0.000) 4.224 6.833 ( -1.270 -0.662 0.000) 1.432 7.023 ( -1.880 1.533 0.000) 2.426 7.087 ( -1.835 -4.237 0.000) 4.618 7.219 ( 3.612 4.795 0.000) 6.004 7.256 ( -8.047 1.092 0.000) 8.121 7.275 ( -7.440 -0.653 0.000) 7.469 7.352 ( 2.113 -5.767 0.000) 6.142 7.430 ( -7.816 4.029 0.000) 8.794 7.497 ( -7.623 -1.614 0.000) 7.792 7.528 ( 2.843 1.551 0.000) 3.239 7.565 ( 2.263 -1.241 0.000) 2.581 7.718 ( 1.374 2.388 0.000) 2.755 7.798 ( 3.197 -4.019 0.000) 5.136 7.964 ( -1.562 1.277 0.000) 2.017 7.987 ( -2.706 -0.604 0.000) 2.773 8.189 ( -11.833 3.018 0.000) 12.212 8.235 ( -7.231 -1.093 0.000) 7.313 8.273 ( 0.044 3.228 0.000) 3.228 8.313 ( 0.367 0.340 0.000) 0.500 8.324 ( 0.203 -0.650 0.000) 0.681 8.341 ( -2.390 -1.215 0.000) 2.681 8.405 ( -3.850 3.716 0.000) 5.351 8.409 ( -0.367 0.079 0.000) 0.376 8.450 ( -1.774 -2.358 0.000) 2.951 8.501 ( -8.934 -4.007 0.000) 9.792 8.714 ( 0.017 1.591 0.000) 1.591 8.755 ( -0.676 -1.566 0.000) 1.706 8.783 ( -2.472 1.125 0.000) 2.717 8.805 ( -3.110 -0.556 0.000) 3.159 8.850 ( 7.144 2.478 0.000) 7.561 8.927 ( 6.582 -3.938 0.000) 7.670 9.233 ( -5.565 2.342 0.000) 6.038 9.276 ( 1.922 0.120 0.000) 1.926 9.276 ( -2.562 -1.472 0.000) 2.955 9.279 ( 1.928 -0.125 0.000) 1.932 9.333 ( 1.492 0.542 0.000) 1.588 9.343 ( 2.180 -0.030 0.000) 2.180 9.368 ( -2.578 0.081 0.000) 2.580 9.370 ( -2.498 -0.078 0.000) 2.499 9.374 ( -0.756 0.474 0.000) 0.893 9.393 ( 1.019 -0.883 0.000) 1.348 10.078 ( -0.135 1.708 0.000) 1.713 10.126 ( -0.838 -2.339 0.000) 2.484 10.225 ( -3.202 1.552 0.000) 3.558 10.251 ( -2.849 -0.759 0.000) 2.948 10.731 ( 3.956 1.873 0.000) 4.377 10.777 ( 4.368 -1.741 0.000) 4.702 10.840 ( -0.835 3.046 0.000) 3.159 10.907 ( -1.282 -2.312 0.000) 2.644 11.510 ( 2.910 0.571 0.000) 2.965 11.524 ( 3.031 -0.602 0.000) 3.090 11.600 ( -1.978 1.990 0.000) 2.806 11.645 ( -3.148 -1.632 0.000) 3.546 14.113 ( 0.500 0.108 0.000) 0.512 14.116 ( 0.346 -0.148 0.000) 0.377 14.138 ( 0.427 0.180 0.000) 0.464 14.142 ( 0.234 -0.140 0.000) 0.273 14.743 ( 0.830 -0.068 0.000) 0.833 14.747 ( 0.739 -0.461 0.000) 0.871 14.790 ( 0.172 0.693 0.000) 0.714 14.800 ( -0.217 -0.207 0.000) 0.300 18.480 ( 23.070 1.272 0.000) 23.105 18.513 ( 23.049 -1.355 0.000) 23.089 19.498 ( -21.674 1.330 0.000) 21.714 19.530 ( -21.666 -1.247 0.000) 21.702 20.070 ( 37.357 14.014 0.000) 39.900 20.520 ( 24.699 -22.944 0.000) 33.711 21.191 ( -18.248 2.725 0.000) 18.451 21.249 ( -13.176 -1.534 0.000) 13.265 ======================= Grid point 10 (8/32) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -9.612 -7.711 0.000) 12.323 1.162 ( 9.612 -7.711 0.000) 12.323 1.662 ( -12.385 0.154 0.000) 12.386 1.662 ( 12.385 0.154 0.000) 12.386 1.850 ( -10.203 -0.163 0.000) 10.204 1.850 ( 10.203 -0.163 0.000) 10.204 1.949 ( -1.117 7.113 0.000) 7.201 1.949 ( 1.117 7.113 0.000) 7.201 3.118 ( -3.543 -0.110 0.000) 3.545 3.118 ( 3.543 -0.110 0.000) 3.545 3.238 ( -0.565 0.347 0.000) 0.663 3.238 ( 0.565 0.347 0.000) 0.663 3.526 ( -0.197 -0.941 0.000) 0.961 3.526 ( 0.197 -0.941 0.000) 0.961 3.569 ( -15.713 5.481 0.000) 16.641 3.569 ( 15.713 5.481 0.000) 16.641 3.702 ( -2.144 0.654 0.000) 2.241 3.702 ( 2.144 0.654 0.000) 2.241 3.716 ( -5.802 -4.790 0.000) 7.524 3.716 ( 5.802 -4.790 0.000) 7.524 3.795 ( -5.424 0.459 0.000) 5.444 3.795 ( 5.424 0.459 0.000) 5.444 3.832 ( -4.543 -3.714 0.000) 5.868 3.832 ( 4.543 -3.714 0.000) 5.868 4.883 ( -5.069 -0.442 0.000) 5.088 4.883 ( 5.069 -0.442 0.000) 5.088 4.931 ( -7.955 0.527 0.000) 7.973 4.931 ( 7.955 0.527 0.000) 7.973 4.974 ( -6.738 0.365 0.000) 6.748 4.974 ( 6.738 0.365 0.000) 6.748 4.988 ( -6.182 -0.086 0.000) 6.183 4.988 ( 6.182 -0.086 0.000) 6.183 5.182 ( -10.632 0.600 0.000) 10.649 5.182 ( 10.632 0.600 0.000) 10.649 5.386 ( -6.085 -0.028 0.000) 6.085 5.386 ( 6.085 -0.028 0.000) 6.085 6.009 ( -0.927 -0.578 0.000) 1.092 6.009 ( 0.927 -0.578 0.000) 1.092 6.109 ( -1.015 2.064 0.000) 2.300 6.109 ( 1.015 2.064 0.000) 2.300 6.286 ( -1.167 -1.076 0.000) 1.587 6.286 ( 1.167 -1.076 0.000) 1.587 6.314 ( -0.695 0.009 0.000) 0.695 6.314 ( 0.695 0.009 0.000) 0.695 6.382 ( -6.292 0.413 0.000) 6.306 6.382 ( 6.292 0.413 0.000) 6.306 6.634 ( -0.824 -1.070 0.000) 1.350 6.634 ( 0.824 -1.070 0.000) 1.350 6.710 ( -1.288 0.954 0.000) 1.603 6.710 ( 1.288 0.954 0.000) 1.603 6.793 ( -2.516 -0.220 0.000) 2.526 6.793 ( 2.516 -0.220 0.000) 2.526 7.057 ( -3.049 -0.139 0.000) 3.052 7.057 ( 3.049 -0.139 0.000) 3.052 7.164 ( -1.036 0.318 0.000) 1.083 7.164 ( 1.036 0.318 0.000) 1.083 7.329 ( -4.900 0.304 0.000) 4.910 7.329 ( 4.900 0.304 0.000) 4.910 7.386 ( -2.565 -0.570 0.000) 2.627 7.386 ( 2.565 -0.570 0.000) 2.627 7.579 ( -1.301 -1.498 0.000) 1.984 7.579 ( 1.301 -1.498 0.000) 1.984 7.837 ( -8.322 2.301 0.000) 8.635 7.837 ( 8.322 2.301 0.000) 8.635 7.953 ( -0.576 0.030 0.000) 0.577 7.953 ( 0.576 0.030 0.000) 0.577 8.014 ( -8.060 -1.167 0.000) 8.144 8.014 ( 8.060 -1.167 0.000) 8.144 8.294 ( -1.865 1.793 0.000) 2.587 8.294 ( 1.865 1.793 0.000) 2.587 8.321 ( -0.402 0.106 0.000) 0.416 8.321 ( 0.402 0.106 0.000) 0.416 8.392 ( -1.909 -0.249 0.000) 1.925 8.392 ( 1.909 -0.249 0.000) 1.925 8.419 ( -1.127 -1.908 0.000) 2.216 8.419 ( 1.127 -1.908 0.000) 2.216 8.735 ( -1.504 0.915 0.000) 1.760 8.735 ( 1.504 0.915 0.000) 1.760 8.766 ( -0.902 -0.756 0.000) 1.177 8.766 ( 0.902 -0.756 0.000) 1.177 8.998 ( -4.741 -0.037 0.000) 4.742 8.998 ( 4.741 -0.037 0.000) 4.742 9.149 ( -4.149 -0.110 0.000) 4.150 9.149 ( 4.149 -0.110 0.000) 4.150 9.316 ( -0.814 -0.052 0.000) 0.816 9.316 ( 0.814 -0.052 0.000) 0.816 9.324 ( -0.794 0.052 0.000) 0.795 9.324 ( 0.794 0.052 0.000) 0.795 9.371 ( -0.649 0.566 0.000) 0.861 9.371 ( 0.649 0.566 0.000) 0.861 9.397 ( -1.091 -0.424 0.000) 1.170 9.397 ( 1.091 -0.424 0.000) 1.170 10.108 ( -2.081 0.472 0.000) 2.134 10.108 ( 2.081 0.472 0.000) 2.134 10.195 ( -1.546 -0.354 0.000) 1.586 10.195 ( 1.546 -0.354 0.000) 1.586 10.798 ( -2.361 2.174 0.000) 3.210 10.798 ( 2.361 2.174 0.000) 3.210 10.863 ( -2.913 -1.873 0.000) 3.464 10.863 ( 2.913 -1.873 0.000) 3.464 11.560 ( -2.055 0.967 0.000) 2.271 11.560 ( 2.055 0.967 0.000) 2.271 11.585 ( -2.839 -0.945 0.000) 2.992 11.585 ( 2.839 -0.945 0.000) 2.992 14.120 ( -0.075 0.001 0.000) 0.075 14.120 ( 0.075 0.001 0.000) 0.075 14.144 ( -0.095 -0.001 0.000) 0.095 14.144 ( 0.095 -0.001 0.000) 0.095 14.753 ( -0.130 -0.145 0.000) 0.195 14.753 ( 0.130 -0.145 0.000) 0.195 14.795 ( -0.286 0.151 0.000) 0.323 14.795 ( 0.286 0.151 0.000) 0.323 18.981 ( -12.970 0.007 0.000) 12.970 18.981 ( 12.970 0.007 0.000) 12.970 19.046 ( -12.954 -0.007 0.000) 12.954 19.046 ( 12.954 -0.007 0.000) 12.954 20.715 ( -24.370 6.420 0.000) 25.201 20.715 ( 24.370 6.420 0.000) 25.201 20.951 ( -14.681 -7.726 0.000) 16.590 20.951 ( 14.681 -7.726 0.000) 16.590 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 0.000 0.000 21.287) 21.287 0.639 ( 0.000 0.000 30.056) 30.056 1.004 ( 0.000 0.000 45.227) 45.227 1.139 ( 0.000 0.000 17.257) 17.257 1.320 ( 0.000 0.000 30.704) 30.704 1.829 ( 0.000 0.000 -4.578) 4.578 2.126 ( 0.000 0.000 3.514) 3.514 2.502 ( 0.000 0.000 11.508) 11.508 2.525 ( 0.000 0.000 1.623) 1.623 2.539 ( 0.000 0.000 15.212) 15.212 2.814 ( 0.000 0.000 -0.150) 0.150 3.146 ( 0.000 0.000 -3.801) 3.801 3.176 ( 0.000 0.000 0.359) 0.359 3.285 ( 0.000 0.000 -0.746) 0.746 3.287 ( 0.000 0.000 -8.184) 8.184 3.351 ( 0.000 0.000 -9.680) 9.680 3.375 ( 0.000 0.000 -4.272) 4.272 3.435 ( 0.000 0.000 3.897) 3.897 3.724 ( 0.000 0.000 -5.176) 5.176 3.824 ( 0.000 0.000 0.050) 0.050 3.837 ( 0.000 0.000 -7.084) 7.084 3.880 ( 0.000 0.000 -1.918) 1.918 3.971 ( 0.000 0.000 2.579) 2.579 4.090 ( 0.000 0.000 -2.714) 2.714 4.097 ( 0.000 0.000 -0.786) 0.786 4.100 ( 0.000 0.000 -0.472) 0.472 4.225 ( 0.000 0.000 -5.951) 5.951 4.374 ( 0.000 0.000 -7.921) 7.921 4.375 ( 0.000 0.000 -2.904) 2.904 4.739 ( 0.000 0.000 -2.659) 2.659 4.802 ( 0.000 0.000 -3.863) 3.863 4.955 ( 0.000 0.000 -10.253) 10.253 5.350 ( 0.000 0.000 -10.579) 10.579 5.387 ( 0.000 0.000 4.088) 4.088 5.514 ( 0.000 0.000 -7.753) 7.753 5.528 ( 0.000 0.000 -1.107) 1.107 5.806 ( 0.000 0.000 0.689) 0.689 5.955 ( 0.000 0.000 -8.835) 8.835 5.963 ( 0.000 0.000 1.522) 1.522 6.129 ( 0.000 0.000 -7.913) 7.913 6.263 ( 0.000 0.000 2.173) 2.173 6.349 ( 0.000 0.000 2.530) 2.530 6.374 ( 0.000 0.000 1.909) 1.909 6.385 ( 0.000 0.000 3.921) 3.921 6.629 ( 0.000 0.000 -3.567) 3.567 6.633 ( 0.000 0.000 -5.094) 5.094 6.644 ( 0.000 0.000 1.694) 1.694 6.655 ( 0.000 0.000 6.234) 6.234 6.774 ( 0.000 0.000 2.477) 2.477 6.857 ( 0.000 0.000 1.938) 1.938 6.934 ( 0.000 0.000 5.927) 5.927 6.958 ( 0.000 0.000 1.087) 1.087 7.136 ( 0.000 0.000 -3.857) 3.857 7.176 ( 0.000 0.000 -2.956) 2.956 7.205 ( 0.000 0.000 4.343) 4.343 7.267 ( 0.000 0.000 2.655) 2.655 7.319 ( 0.000 0.000 -0.150) 0.150 7.518 ( 0.000 0.000 -2.477) 2.477 7.536 ( 0.000 0.000 5.095) 5.095 7.641 ( 0.000 0.000 -3.025) 3.025 7.675 ( 0.000 0.000 -3.488) 3.488 7.809 ( 0.000 0.000 4.422) 4.422 7.827 ( 0.000 0.000 -3.351) 3.351 7.854 ( 0.000 0.000 -8.101) 8.101 7.901 ( 0.000 0.000 5.420) 5.420 8.011 ( 0.000 0.000 -6.893) 6.893 8.073 ( 0.000 0.000 -9.346) 9.346 8.171 ( 0.000 0.000 -11.709) 11.709 8.293 ( 0.000 0.000 -0.376) 0.376 8.375 ( 0.000 0.000 0.478) 0.478 8.423 ( 0.000 0.000 -0.109) 0.109 8.464 ( 0.000 0.000 -4.107) 4.107 8.468 ( 0.000 0.000 6.483) 6.483 8.539 ( 0.000 0.000 6.505) 6.505 8.569 ( 0.000 0.000 3.301) 3.301 8.672 ( 0.000 0.000 1.495) 1.495 8.735 ( 0.000 0.000 2.695) 2.695 8.769 ( 0.000 0.000 10.097) 10.097 8.853 ( 0.000 0.000 4.286) 4.286 8.867 ( 0.000 0.000 4.474) 4.474 9.007 ( 0.000 0.000 3.215) 3.215 9.107 ( 0.000 0.000 -2.986) 2.986 9.119 ( 0.000 0.000 -2.873) 2.873 9.166 ( 0.000 0.000 -5.211) 5.211 9.263 ( 0.000 0.000 1.815) 1.815 9.292 ( 0.000 0.000 3.162) 3.162 9.349 ( 0.000 0.000 1.269) 1.269 9.405 ( 0.000 0.000 1.898) 1.898 9.487 ( 0.000 0.000 2.834) 2.834 9.506 ( 0.000 0.000 2.828) 2.828 9.538 ( 0.000 0.000 0.209) 0.209 9.569 ( 0.000 0.000 -0.641) 0.641 10.182 ( 0.000 0.000 4.027) 4.027 10.257 ( 0.000 0.000 -0.525) 0.525 10.293 ( 0.000 0.000 -0.194) 0.194 10.297 ( 0.000 0.000 2.355) 2.355 10.567 ( 0.000 0.000 -0.273) 0.273 10.604 ( 0.000 0.000 -1.405) 1.405 10.776 ( 0.000 0.000 -1.356) 1.356 10.909 ( 0.000 0.000 -3.017) 3.017 11.355 ( 0.000 0.000 -3.997) 3.997 11.376 ( 0.000 0.000 -4.178) 4.178 11.533 ( 0.000 0.000 -5.628) 5.628 11.683 ( 0.000 0.000 -7.274) 7.274 14.093 ( 0.000 0.000 -0.134) 0.134 14.106 ( 0.000 0.000 -0.411) 0.411 14.127 ( 0.000 0.000 -0.378) 0.378 14.134 ( 0.000 0.000 -0.307) 0.307 14.668 ( 0.000 0.000 -0.857) 0.857 14.714 ( 0.000 0.000 -0.415) 0.415 14.734 ( 0.000 0.000 -1.445) 1.445 14.789 ( 0.000 0.000 -1.582) 1.582 17.969 ( 0.000 0.000 3.429) 3.429 18.041 ( 0.000 0.000 3.816) 3.816 18.649 ( 0.000 0.000 -3.269) 3.269 18.652 ( 0.000 0.000 -4.166) 4.166 20.150 ( 0.000 0.000 14.920) 14.920 20.819 ( 0.000 0.000 3.359) 3.359 21.379 ( 0.000 0.000 -5.280) 5.280 21.528 ( 0.000 0.000 -6.469) 6.469 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 14.150 0.000 14.740) 20.432 0.989 ( 16.918 0.000 27.831) 32.570 1.363 ( 11.820 0.000 22.276) 25.218 1.614 ( 43.141 0.000 20.363) 47.705 1.757 ( -5.273 0.000 -3.877) 6.545 1.814 ( 37.435 0.000 11.707) 39.223 2.136 ( 3.378 0.000 3.608) 4.942 2.451 ( 1.967 0.000 3.124) 3.692 2.514 ( -1.984 0.000 14.013) 14.153 2.532 ( -2.577 0.000 15.358) 15.573 2.933 ( 9.258 0.000 0.510) 9.272 3.149 ( 0.901 0.000 -4.432) 4.522 3.263 ( -0.737 0.000 -1.711) 1.863 3.300 ( 6.135 0.000 -5.637) 8.332 3.365 ( 5.418 0.000 -8.843) 10.371 3.388 ( 2.367 0.000 -3.485) 4.213 3.395 ( 6.091 0.000 -3.407) 6.979 3.525 ( 8.318 0.000 2.978) 8.835 3.704 ( -0.541 0.000 -5.687) 5.713 3.803 ( -4.002 0.000 -5.865) 7.100 3.837 ( 0.090 0.000 -0.391) 0.401 3.867 ( -0.819 0.000 -2.863) 2.978 4.019 ( -4.838 0.000 -2.240) 5.331 4.038 ( 8.283 0.000 2.072) 8.539 4.105 ( -1.111 0.000 -2.626) 2.851 4.156 ( 6.657 0.000 -0.724) 6.696 4.314 ( 6.922 0.000 -6.389) 9.420 4.401 ( 4.422 0.000 -7.761) 8.933 4.514 ( 12.678 0.000 -0.827) 12.705 4.810 ( 6.636 0.000 -1.853) 6.890 4.838 ( 2.883 0.000 -4.869) 5.659 4.988 ( 2.072 0.000 -9.998) 10.210 5.364 ( 1.199 0.000 -10.097) 10.168 5.371 ( -1.149 0.000 4.901) 5.034 5.470 ( -5.587 0.000 -0.376) 5.600 5.541 ( 1.918 0.000 -8.417) 8.632 5.886 ( 7.568 0.000 0.606) 7.592 6.006 ( 4.228 0.000 -10.479) 11.300 6.108 ( 11.683 0.000 -2.062) 11.863 6.114 ( -1.176 0.000 -8.459) 8.541 6.263 ( 0.972 0.000 4.101) 4.215 6.321 ( -2.972 0.000 2.502) 3.885 6.354 ( -1.934 0.000 1.234) 2.294 6.376 ( -0.578 0.000 4.345) 4.384 6.569 ( -7.259 0.000 -4.372) 8.474 6.570 ( -7.254 0.000 -5.200) 8.925 6.637 ( -0.036 0.000 3.487) 3.487 6.678 ( 1.203 0.000 4.999) 5.141 6.737 ( -2.648 0.000 4.088) 4.870 6.856 ( -0.737 0.000 1.540) 1.708 6.885 ( -4.577 0.000 2.526) 5.228 6.890 ( -3.730 0.000 6.210) 7.244 7.090 ( -6.206 0.000 -2.268) 6.607 7.182 ( 1.024 0.000 -5.843) 5.932 7.192 ( -0.762 0.000 4.260) 4.328 7.273 ( 0.599 0.000 2.733) 2.798 7.354 ( 2.793 0.000 -0.871) 2.926 7.452 ( -5.473 0.000 0.287) 5.481 7.539 ( -0.257 0.000 4.607) 4.614 7.554 ( -9.096 0.000 -1.601) 9.236 7.603 ( -6.261 0.000 -2.811) 6.863 7.728 ( -7.324 0.000 3.399) 8.074 7.768 ( -2.711 0.000 2.390) 3.614 7.852 ( 0.622 0.000 -8.215) 8.238 7.857 ( -3.252 0.000 0.211) 3.259 7.977 ( -2.184 0.000 -4.689) 5.172 8.071 ( 0.365 0.000 -7.311) 7.320 8.165 ( -0.949 0.000 -10.672) 10.715 8.289 ( -0.221 0.000 -0.519) 0.564 8.310 ( -5.027 0.000 -0.574) 5.060 8.382 ( -5.869 0.000 -0.080) 5.869 8.452 ( -0.944 0.000 5.864) 5.940 8.468 ( 0.596 0.000 -2.619) 2.686 8.524 ( -2.065 0.000 1.326) 2.454 8.525 ( -0.769 0.000 5.783) 5.834 8.673 ( 1.272 0.000 0.515) 1.372 8.760 ( -0.350 0.000 7.190) 7.198 8.793 ( 1.875 0.000 6.292) 6.565 8.842 ( -1.029 0.000 4.384) 4.503 8.862 ( -0.533 0.000 4.968) 4.996 8.994 ( -1.977 0.000 4.979) 5.357 9.141 ( -9.412 0.000 5.022) 10.668 9.157 ( 3.668 0.000 -2.551) 4.468 9.165 ( 3.465 0.000 -2.527) 4.288 9.232 ( -1.483 0.000 1.322) 1.987 9.267 ( -0.048 0.000 0.598) 0.600 9.310 ( 1.667 0.000 2.497) 3.002 9.327 ( -1.964 0.000 -0.769) 2.109 9.439 ( -3.796 0.000 3.909) 5.449 9.488 ( -4.550 0.000 0.925) 4.643 9.489 ( -2.441 0.000 4.735) 5.327 9.494 ( -0.928 0.000 3.574) 3.692 10.126 ( -4.713 0.000 2.147) 5.179 10.229 ( -3.933 0.000 0.987) 4.055 10.238 ( -1.996 0.000 -0.622) 2.091 10.288 ( -0.750 0.000 -0.400) 0.850 10.613 ( 3.764 0.000 -0.841) 3.857 10.675 ( 4.902 0.000 -1.684) 5.183 10.777 ( 0.069 0.000 -1.593) 1.594 10.909 ( -0.068 0.000 -3.089) 3.090 11.389 ( 2.813 0.000 -4.321) 5.156 11.415 ( 2.796 0.000 -4.939) 5.676 11.528 ( -0.476 0.000 -5.507) 5.528 11.656 ( -2.325 0.000 -6.803) 7.189 14.101 ( 0.654 0.000 -0.027) 0.654 14.110 ( 0.318 0.000 -0.333) 0.461 14.127 ( 0.324 0.000 0.103) 0.340 14.137 ( 0.274 0.000 -0.242) 0.365 14.700 ( 1.410 0.000 -2.308) 2.705 14.731 ( 1.383 0.000 -1.085) 1.758 14.736 ( 0.191 0.000 -1.491) 1.503 14.789 ( -0.091 0.000 -1.523) 1.525 18.118 ( 14.129 0.000 3.866) 14.648 18.191 ( 14.168 0.000 4.305) 14.808 18.991 ( 29.376 0.000 -7.808) 30.396 19.312 ( 33.396 0.000 -29.650) 44.659 20.033 ( -10.470 0.000 14.882) 18.196 20.658 ( -10.651 0.000 1.027) 10.701 21.314 ( -6.291 0.000 -6.463) 9.019 21.407 ( -11.480 0.000 -6.672) 13.278 ======================= Grid point 23 (11/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 21.014 0.000 7.976) 22.477 1.361 ( 18.245 0.000 17.929) 25.580 1.662 ( 16.823 0.000 18.907) 25.308 1.676 ( -1.905 0.000 -2.529) 3.166 1.816 ( -17.540 0.000 2.862) 17.772 1.950 ( -0.507 0.000 8.194) 8.209 2.324 ( -14.766 0.000 16.725) 22.311 2.380 ( -12.896 0.000 14.696) 19.552 2.761 ( 32.608 0.000 5.183) 33.017 2.961 ( 31.834 0.000 2.344) 31.920 3.102 ( 5.729 0.000 -0.373) 5.741 3.188 ( 2.251 0.000 -2.114) 3.088 3.252 ( 0.275 0.000 -0.374) 0.464 3.415 ( 5.310 0.000 -6.568) 8.446 3.467 ( 3.462 0.000 -2.930) 4.536 3.467 ( 5.750 0.000 -10.148) 11.664 3.590 ( 11.222 0.000 2.711) 11.545 3.666 ( -5.787 0.000 -8.247) 10.075 3.700 ( 6.175 0.000 1.505) 6.355 3.730 ( -1.703 0.000 -1.924) 2.569 3.829 ( -2.925 0.000 -2.740) 4.008 3.830 ( -0.200 0.000 -2.023) 2.033 3.897 ( -6.630 0.000 -2.331) 7.028 4.040 ( -5.514 0.000 -1.710) 5.773 4.379 ( 26.251 0.000 1.433) 26.291 4.462 ( 24.525 0.000 -0.127) 24.525 4.521 ( 13.345 0.000 -6.818) 14.986 4.576 ( 12.153 0.000 -7.180) 14.116 4.833 ( 15.526 0.000 1.120) 15.567 4.901 ( 2.539 0.000 -6.534) 7.010 4.971 ( 7.143 0.000 -0.433) 7.156 4.981 ( -3.819 0.000 -7.921) 8.794 5.284 ( -9.646 0.000 0.801) 9.679 5.369 ( -1.279 0.000 4.310) 4.496 5.387 ( -0.221 0.000 -7.061) 7.064 5.558 ( -1.760 0.000 -5.699) 5.964 6.056 ( 4.947 0.000 -4.302) 6.556 6.076 ( -1.115 0.000 -8.042) 8.119 6.109 ( 3.515 0.000 -10.346) 10.926 6.202 ( -1.145 0.000 -3.675) 3.849 6.209 ( -8.205 0.000 1.750) 8.389 6.246 ( -16.172 0.000 -5.369) 17.040 6.276 ( -5.755 0.000 -2.868) 6.431 6.290 ( -15.619 0.000 -5.314) 16.498 6.373 ( 1.229 0.000 8.562) 8.650 6.529 ( 13.721 0.000 3.240) 14.099 6.634 ( -1.448 0.000 6.280) 6.445 6.688 ( -0.061 0.000 3.227) 3.228 6.700 ( -0.983 0.000 3.377) 3.517 6.756 ( -5.757 0.000 2.010) 6.098 6.820 ( -2.090 0.000 5.523) 5.905 6.864 ( -0.011 0.000 2.634) 2.634 6.999 ( -0.798 0.000 -0.338) 0.867 7.160 ( -1.992 0.000 -2.824) 3.456 7.204 ( 2.584 0.000 3.364) 4.242 7.237 ( -6.387 0.000 2.532) 6.870 7.306 ( -8.318 0.000 1.451) 8.443 7.359 ( -0.549 0.000 0.862) 1.022 7.442 ( -6.111 0.000 0.322) 6.120 7.491 ( 7.132 0.000 -1.083) 7.214 7.538 ( -2.784 0.000 1.552) 3.188 7.624 ( -2.034 0.000 1.728) 2.668 7.726 ( -0.906 0.000 -0.163) 0.920 7.832 ( 1.453 0.000 -5.319) 5.514 7.866 ( 0.721 0.000 -6.081) 6.124 7.945 ( -0.707 0.000 -1.980) 2.103 8.096 ( 2.059 0.000 -4.161) 4.642 8.116 ( -14.301 0.000 -3.064) 14.625 8.120 ( -3.850 0.000 -10.479) 11.164 8.260 ( -4.941 0.000 1.934) 5.306 8.291 ( 0.563 0.000 -0.478) 0.739 8.431 ( -4.921 0.000 -0.323) 4.932 8.444 ( 0.294 0.000 5.249) 5.257 8.497 ( -1.144 0.000 3.793) 3.961 8.523 ( 0.688 0.000 4.854) 4.903 8.678 ( -6.122 0.000 5.200) 8.033 8.744 ( 0.451 0.000 4.730) 4.752 8.781 ( 1.727 0.000 2.314) 2.887 8.814 ( -1.622 0.000 4.503) 4.786 8.848 ( -0.738 0.000 5.275) 5.327 8.939 ( -0.206 0.000 6.665) 6.668 9.050 ( 1.706 0.000 5.042) 5.323 9.167 ( -5.567 0.000 -0.954) 5.648 9.217 ( 0.583 0.000 -2.104) 2.183 9.256 ( 1.001 0.000 -1.484) 1.790 9.269 ( 1.741 0.000 -3.242) 3.680 9.305 ( -0.252 0.000 -2.663) 2.675 9.333 ( -2.049 0.000 -1.460) 2.516 9.393 ( -0.463 0.000 4.596) 4.619 9.408 ( 0.858 0.000 5.395) 5.463 9.456 ( -1.117 0.000 5.222) 5.340 9.477 ( -0.835 0.000 4.033) 4.118 10.059 ( -0.927 0.000 0.286) 0.970 10.173 ( -4.077 0.000 -0.928) 4.181 10.174 ( -0.951 0.000 -0.178) 0.967 10.253 ( -2.639 0.000 -0.686) 2.726 10.690 ( 3.361 0.000 -1.493) 3.677 10.773 ( -0.607 0.000 -1.932) 2.025 10.776 ( 4.562 0.000 -2.220) 5.074 10.899 ( -1.162 0.000 -3.100) 3.311 11.449 ( 2.687 0.000 -4.700) 5.414 11.477 ( 3.104 0.000 -4.837) 5.748 11.515 ( -0.773 0.000 -5.207) 5.264 11.600 ( -2.948 0.000 -5.852) 6.553 14.114 ( 0.522 0.000 0.108) 0.533 14.117 ( 0.329 0.000 -0.144) 0.359 14.138 ( 0.543 0.000 0.121) 0.557 14.143 ( 0.262 0.000 -0.086) 0.276 14.722 ( 0.863 0.000 -1.934) 2.118 14.739 ( 0.032 0.000 -1.610) 1.610 14.757 ( 1.083 0.000 -1.398) 1.769 14.785 ( -0.304 0.000 -1.428) 1.460 18.519 ( 23.708 0.000 4.874) 24.204 18.593 ( 23.823 0.000 5.507) 24.452 19.461 ( -4.691 0.000 -2.992) 5.564 19.522 ( -9.745 0.000 -3.025) 10.204 19.953 ( 18.691 0.000 4.400) 19.202 20.616 ( 8.326 0.000 -16.864) 18.807 21.067 ( -21.044 0.000 -7.330) 22.284 21.132 ( -11.283 0.000 -10.159) 15.183 ======================= Grid point 24 (12/32) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -22.110 0.000 4.425) 22.549 1.372 ( 22.110 0.000 4.425) 22.549 1.643 ( -4.357 0.000 1.823) 4.723 1.643 ( 4.357 0.000 1.823) 4.723 2.001 ( -14.165 0.000 16.933) 22.076 2.001 ( 14.165 0.000 16.933) 22.076 2.056 ( -15.842 0.000 15.611) 22.242 2.056 ( 15.842 0.000 15.611) 22.242 3.122 ( -5.405 0.000 0.253) 5.411 3.122 ( 5.405 0.000 0.253) 5.411 3.217 ( -0.299 0.000 -1.311) 1.345 3.217 ( 0.299 0.000 -1.311) 1.345 3.449 ( -9.211 0.000 -5.918) 10.948 3.449 ( 9.211 0.000 -5.918) 10.948 3.518 ( -6.248 0.000 -4.258) 7.560 3.518 ( 6.248 0.000 -4.258) 7.560 3.617 ( -8.846 0.000 -3.616) 9.556 3.617 ( 8.846 0.000 -3.616) 9.556 3.762 ( -3.281 0.000 -0.094) 3.283 3.762 ( 3.281 0.000 -0.094) 3.283 3.797 ( -3.818 0.000 -0.403) 3.839 3.797 ( 3.818 0.000 -0.403) 3.839 3.886 ( -7.822 0.000 -1.405) 7.947 3.886 ( 7.822 0.000 -1.405) 7.947 4.795 ( -10.048 0.000 -6.299) 11.859 4.795 ( 10.048 0.000 -6.299) 11.859 4.827 ( -7.776 0.000 -8.054) 11.196 4.827 ( 7.776 0.000 -8.054) 11.196 4.953 ( -11.968 0.000 1.820) 12.106 4.953 ( 11.968 0.000 1.820) 12.106 5.023 ( -8.337 0.000 0.716) 8.368 5.023 ( 8.337 0.000 0.716) 8.368 5.182 ( -13.407 0.000 -0.122) 13.408 5.182 ( 13.407 0.000 -0.122) 13.408 5.395 ( -7.786 0.000 0.240) 7.789 5.395 ( 7.786 0.000 0.240) 7.789 6.011 ( -2.263 0.000 -2.275) 3.209 6.011 ( 2.263 0.000 -2.275) 3.209 6.046 ( -2.983 0.000 -0.722) 3.069 6.046 ( 2.983 0.000 -0.722) 3.069 6.180 ( -0.036 0.000 -10.506) 10.506 6.180 ( 0.036 0.000 -10.506) 10.506 6.184 ( -0.863 0.000 -9.662) 9.701 6.184 ( 0.863 0.000 -9.662) 9.701 6.513 ( -9.116 0.000 9.708) 13.317 6.513 ( 9.116 0.000 9.708) 13.317 6.689 ( -0.942 0.000 1.120) 1.463 6.689 ( 0.942 0.000 1.120) 1.463 6.694 ( -0.706 0.000 2.599) 2.694 6.694 ( 0.706 0.000 2.599) 2.694 6.840 ( -2.834 0.000 3.714) 4.672 6.840 ( 2.834 0.000 3.714) 4.672 7.076 ( -7.439 0.000 0.918) 7.496 7.076 ( 7.439 0.000 0.918) 7.496 7.162 ( -2.843 0.000 0.395) 2.870 7.162 ( 2.843 0.000 0.395) 2.870 7.323 ( -6.082 0.000 0.738) 6.127 7.323 ( 6.082 0.000 0.738) 6.127 7.445 ( -5.700 0.000 3.161) 6.518 7.445 ( 5.700 0.000 3.161) 6.518 7.606 ( -1.815 0.000 -1.583) 2.408 7.606 ( 1.815 0.000 -1.583) 2.408 7.809 ( -11.644 0.000 -0.282) 11.647 7.809 ( 11.644 0.000 -0.282) 11.647 7.875 ( -0.476 0.000 -5.994) 6.013 7.875 ( 0.476 0.000 -5.994) 6.013 7.998 ( -6.907 0.000 -5.659) 8.929 7.998 ( 6.907 0.000 -5.659) 8.929 8.159 ( -4.294 0.000 -0.642) 4.342 8.159 ( 4.294 0.000 -0.642) 4.342 8.326 ( -3.448 0.000 0.570) 3.495 8.326 ( 3.448 0.000 0.570) 3.495 8.464 ( -1.552 0.000 5.253) 5.478 8.464 ( 1.552 0.000 5.253) 5.478 8.561 ( -3.400 0.000 5.234) 6.242 8.561 ( 3.400 0.000 5.234) 6.242 8.776 ( -1.948 0.000 4.229) 4.656 8.776 ( 1.948 0.000 4.229) 4.656 8.829 ( -1.380 0.000 3.488) 3.751 8.829 ( 1.380 0.000 3.488) 3.751 9.014 ( -7.068 0.000 2.512) 7.502 9.014 ( 7.068 0.000 2.512) 7.502 9.144 ( -6.118 0.000 0.094) 6.119 9.144 ( 6.118 0.000 0.094) 6.119 9.280 ( -0.626 0.000 -2.154) 2.243 9.280 ( 0.626 0.000 -2.154) 2.243 9.301 ( -0.107 0.000 -1.467) 1.471 9.301 ( 0.107 0.000 -1.467) 1.471 9.428 ( -1.842 0.000 4.526) 4.887 9.428 ( 1.842 0.000 4.526) 4.887 9.449 ( -1.989 0.000 3.862) 4.344 9.449 ( 1.989 0.000 3.862) 4.344 10.089 ( -3.406 0.000 -0.848) 3.510 10.089 ( 3.406 0.000 -0.848) 3.510 10.194 ( -2.503 0.000 -0.658) 2.588 10.194 ( 2.503 0.000 -0.658) 2.588 10.746 ( -2.067 0.000 -1.910) 2.814 10.746 ( 2.067 0.000 -1.910) 2.814 10.856 ( -3.070 0.000 -2.800) 4.155 10.856 ( 3.070 0.000 -2.800) 4.155 11.493 ( -1.516 0.000 -4.921) 5.149 11.493 ( 1.516 0.000 -4.921) 5.149 11.539 ( -2.936 0.000 -5.104) 5.889 11.539 ( 2.936 0.000 -5.104) 5.889 14.120 ( -0.051 0.000 0.041) 0.065 14.120 ( 0.051 0.000 0.041) 0.065 14.145 ( -0.120 0.000 0.060) 0.134 14.145 ( 0.120 0.000 0.060) 0.134 14.735 ( -0.429 0.000 -1.763) 1.814 14.735 ( 0.429 0.000 -1.763) 1.814 14.775 ( -0.677 0.000 -1.388) 1.544 14.775 ( 0.677 0.000 -1.388) 1.544 19.042 ( -25.698 0.000 5.400) 26.259 19.042 ( 25.698 0.000 5.400) 26.259 19.117 ( -25.412 0.000 6.092) 26.132 19.117 ( 25.412 0.000 6.092) 26.132 20.546 ( -29.235 0.000 -7.457) 30.171 20.546 ( 29.235 0.000 -7.457) 30.171 20.870 ( -13.693 0.000 -15.728) 20.854 20.870 ( 13.693 0.000 -15.728) 20.854 ======================= Grid point 28 (13/32) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.000 21.753 12.528) 25.103 0.801 ( 0.000 11.451 24.048) 26.635 1.045 ( 0.000 -8.091 18.512) 20.203 1.172 ( 0.000 -12.333 24.884) 27.773 1.193 ( 0.000 15.616 34.314) 37.700 1.608 ( 0.000 -16.983 7.456) 18.548 2.173 ( 0.000 3.867 2.289) 4.493 2.318 ( 0.000 -9.084 1.607) 9.225 2.529 ( 0.000 0.379 13.312) 13.318 2.537 ( 0.000 -0.217 14.731) 14.732 3.035 ( 0.000 11.073 -1.321) 11.152 3.170 ( 0.000 -1.638 -1.347) 2.120 3.173 ( 0.000 2.415 -3.453) 4.214 3.244 ( 0.000 -2.861 -1.417) 3.192 3.298 ( 0.000 0.969 -7.973) 8.032 3.321 ( 0.000 -0.877 -6.602) 6.660 3.452 ( 0.000 2.484 3.230) 4.074 3.491 ( 0.000 7.181 -6.342) 9.581 3.615 ( 0.000 -10.834 0.237) 10.837 3.655 ( 0.000 -5.777 -5.529) 7.997 3.878 ( 0.000 0.563 -3.320) 3.368 3.881 ( 0.000 0.055 -1.745) 1.746 3.986 ( 0.000 1.892 -0.817) 2.061 4.045 ( 0.000 -2.668 -2.002) 3.335 4.124 ( 0.000 0.972 -2.755) 2.921 4.129 ( 0.000 0.730 -3.266) 3.346 4.305 ( 0.000 2.892 -4.524) 5.369 4.351 ( 0.000 -1.696 -6.672) 6.884 4.466 ( 0.000 8.750 -2.310) 9.050 4.664 ( 0.000 -6.595 -2.697) 7.126 4.838 ( 0.000 2.888 -4.789) 5.592 4.915 ( 0.000 -3.203 -7.955) 8.575 5.342 ( 0.000 1.570 -3.338) 3.689 5.422 ( 0.000 -4.653 -3.631) 5.902 5.464 ( 0.000 4.247 -4.074) 5.885 5.539 ( 0.000 -1.700 -5.423) 5.683 5.848 ( 0.000 3.359 1.662) 3.748 5.929 ( 0.000 -2.997 1.724) 3.458 5.987 ( 0.000 2.513 -9.008) 9.352 6.061 ( 0.000 -3.924 -8.090) 8.991 6.299 ( 0.000 2.491 2.447) 3.492 6.351 ( 0.000 -0.680 2.871) 2.951 6.363 ( 0.000 -0.993 2.812) 2.982 6.369 ( 0.000 -0.422 2.142) 2.183 6.627 ( 0.000 -0.079 -2.480) 2.481 6.629 ( 0.000 -0.178 -3.153) 3.158 6.653 ( 0.000 0.414 0.860) 0.955 6.654 ( 0.000 0.243 3.008) 3.017 6.792 ( 0.000 1.092 2.686) 2.900 6.825 ( 0.000 -1.878 2.813) 3.382 6.922 ( 0.000 0.069 2.087) 2.088 6.939 ( 0.000 -0.330 4.154) 4.167 7.144 ( 0.000 0.673 -3.626) 3.688 7.162 ( 0.000 -0.744 -3.089) 3.178 7.238 ( 0.000 1.752 2.722) 3.237 7.288 ( 0.000 -2.293 0.221) 2.304 7.422 ( 0.000 7.062 -0.358) 7.071 7.512 ( 0.000 -1.376 -0.048) 1.377 7.549 ( 0.000 1.606 1.496) 2.195 7.603 ( 0.000 -2.605 -1.461) 2.987 7.712 ( 0.000 3.092 -3.121) 4.393 7.794 ( 0.000 -3.014 -3.031) 4.274 7.817 ( 0.000 0.436 5.700) 5.717 7.860 ( 0.000 -2.708 6.631) 7.162 7.917 ( 0.000 4.964 -10.323) 11.455 7.996 ( 0.000 -1.602 -8.304) 8.457 8.082 ( 0.000 1.012 -10.412) 10.461 8.130 ( 0.000 -2.838 -12.068) 12.397 8.298 ( 0.000 0.834 -0.456) 0.951 8.333 ( 0.000 -2.209 0.783) 2.344 8.446 ( 0.000 1.778 -0.729) 1.922 8.481 ( 0.000 -0.523 -2.650) 2.701 8.498 ( 0.000 1.582 5.854) 6.064 8.527 ( 0.000 -0.968 6.373) 6.446 8.612 ( 0.000 3.511 2.592) 4.364 8.663 ( 0.000 -0.906 1.530) 1.778 8.739 ( 0.000 0.707 4.887) 4.938 8.764 ( 0.000 -0.698 9.119) 9.145 8.852 ( 0.000 -0.005 4.731) 4.731 8.861 ( 0.000 -0.617 4.631) 4.672 9.024 ( 0.000 1.748 2.227) 2.831 9.094 ( 0.000 -2.505 -2.359) 3.441 9.118 ( 0.000 -0.013 -2.783) 2.783 9.130 ( 0.000 -2.115 -2.850) 3.549 9.256 ( 0.000 -0.311 1.487) 1.520 9.274 ( 0.000 -2.380 3.220) 4.004 9.320 ( 0.000 -1.178 5.931) 6.046 9.332 ( 0.000 -1.110 3.180) 3.368 9.493 ( 0.000 0.453 3.111) 3.144 9.510 ( 0.000 -1.172 3.400) 3.597 9.521 ( 0.000 0.963 1.678) 1.935 9.540 ( 0.000 -0.653 0.693) 0.952 10.211 ( 0.000 2.313 3.631) 4.305 10.266 ( 0.000 -1.744 2.128) 2.751 10.286 ( 0.000 0.443 -0.569) 0.721 10.292 ( 0.000 -0.069 -0.471) 0.476 10.573 ( 0.000 0.715 -0.645) 0.963 10.593 ( 0.000 -0.852 -1.203) 1.474 10.836 ( 0.000 3.079 -3.353) 4.553 10.890 ( 0.000 -1.638 -3.083) 3.491 11.360 ( 0.000 0.415 -4.044) 4.065 11.371 ( 0.000 -0.410 -4.135) 4.155 11.600 ( 0.000 3.672 -8.553) 9.308 11.662 ( 0.000 -1.794 -7.831) 8.034 14.096 ( 0.000 0.278 -0.103) 0.296 14.104 ( 0.000 -0.320 -0.224) 0.391 14.124 ( 0.000 0.123 -0.193) 0.228 14.130 ( 0.000 -0.263 -0.306) 0.403 14.676 ( 0.000 0.685 -0.868) 1.106 14.696 ( 0.000 -0.947 -0.813) 1.248 14.761 ( 0.000 1.329 -1.880) 2.302 14.783 ( 0.000 -0.585 -1.708) 1.805 17.987 ( 0.000 1.412 3.497) 3.771 18.023 ( 0.000 -1.456 3.698) 3.974 18.650 ( 0.000 0.045 -3.464) 3.464 18.651 ( 0.000 -0.068 -3.927) 3.927 20.217 ( 0.000 6.138 17.429) 18.479 20.464 ( 0.000 -16.518 20.922) 26.657 21.474 ( 0.000 3.247 -9.032) 9.598 21.517 ( 0.000 -0.978 -7.258) 7.324 ======================= Grid point 29 (14/32) ======================= q-point: ( 0.17 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 5.988 20.642 7.962) 22.921 1.104 ( 13.701 9.352 25.039) 30.036 1.245 ( 10.723 -10.391 19.131) 24.269 1.431 ( 2.952 -18.569 5.558) 19.607 1.726 ( 41.721 7.457 17.372) 45.804 1.851 ( 34.511 -2.163 11.845) 36.551 2.192 ( 4.735 4.610 2.844) 7.195 2.348 ( 6.787 -7.770 2.976) 10.737 2.526 ( -2.847 0.577 14.905) 15.186 2.533 ( -2.589 -0.048 15.339) 15.556 3.074 ( 5.071 10.102 -0.553) 11.317 3.175 ( 0.704 2.286 -3.826) 4.513 3.224 ( 1.259 -2.936 -3.273) 4.573 3.270 ( 5.080 -3.451 -2.516) 6.637 3.341 ( 2.912 -0.527 -7.265) 7.844 3.355 ( 4.239 -2.167 -4.254) 6.385 3.492 ( 1.788 5.128 -5.988) 8.084 3.561 ( 7.691 3.961 2.270) 8.944 3.620 ( 0.589 -6.259 -5.605) 8.422 3.698 ( 3.873 -6.266 -0.167) 7.368 3.835 ( -3.183 0.924 -2.796) 4.336 3.864 ( -1.682 -1.122 -2.212) 2.997 4.029 ( 1.820 0.851 -2.736) 3.395 4.052 ( 0.074 -0.383 -1.922) 1.961 4.124 ( 1.593 1.513 -1.814) 2.849 4.150 ( 4.575 -0.581 -0.878) 4.695 4.349 ( 5.091 1.996 -6.196) 8.264 4.387 ( 4.467 -1.229 -7.267) 8.618 4.592 ( 11.203 6.283 -1.435) 12.924 4.739 ( 6.997 -5.336 -2.582) 9.171 4.883 ( 3.855 2.939 -4.926) 6.911 4.956 ( 3.170 -2.818 -8.017) 9.069 5.321 ( -2.228 0.981 -0.880) 2.589 5.394 ( -3.649 -4.346 -1.610) 5.899 5.480 ( 1.461 4.437 -5.148) 6.951 5.548 ( 0.930 -1.070 -7.057) 7.198 5.942 ( 8.356 4.371 0.329) 9.436 6.018 ( 3.589 0.953 -9.157) 9.881 6.054 ( 8.863 -3.612 -2.630) 9.925 6.074 ( 1.786 -2.950 -7.558) 8.308 6.294 ( -0.377 2.092 3.744) 4.306 6.332 ( -1.801 0.498 2.856) 3.413 6.337 ( -2.614 -0.858 2.327) 3.604 6.364 ( -0.111 -1.292 3.694) 3.915 6.571 ( -6.845 0.103 -5.050) 8.507 6.572 ( -7.080 0.086 -4.759) 8.531 6.647 ( -0.033 0.634 3.453) 3.511 6.660 ( 0.402 -0.688 3.734) 3.818 6.767 ( -1.894 1.869 4.112) 4.898 6.815 ( -1.059 -2.335 3.662) 4.470 6.884 ( -3.245 0.806 2.192) 3.998 6.905 ( -2.940 -0.223 3.553) 4.617 7.090 ( -5.288 0.139 -2.364) 5.794 7.105 ( -2.908 -1.574 -2.565) 4.185 7.232 ( -0.197 2.038 2.695) 3.384 7.297 ( 0.964 -3.081 -0.238) 3.237 7.417 ( -1.483 5.001 0.653) 5.257 7.458 ( -5.972 0.218 0.692) 6.016 7.530 ( -3.979 -0.020 0.327) 3.993 7.554 ( -2.120 -1.007 0.508) 2.402 7.634 ( -6.876 2.650 -1.346) 7.491 7.699 ( -7.257 -2.514 0.428) 7.691 7.778 ( -2.678 1.114 3.790) 4.772 7.821 ( -2.834 -2.432 2.521) 4.505 7.901 ( -0.953 3.489 -8.408) 9.153 7.961 ( -2.324 -1.479 -6.418) 6.984 8.080 ( 0.234 1.241 -9.054) 9.141 8.130 ( -0.183 -2.586 -10.897) 11.202 8.279 ( -1.944 0.317 -0.980) 2.201 8.298 ( -2.862 -1.087 0.112) 3.064 8.429 ( -2.899 2.359 -0.316) 3.751 8.466 ( -1.634 0.119 1.228) 2.047 8.483 ( -1.063 0.424 2.520) 2.768 8.511 ( -0.995 -1.180 5.795) 5.997 8.567 ( -2.198 4.720 1.164) 5.335 8.658 ( 0.323 -1.951 0.247) 1.993 8.759 ( 0.170 0.065 6.556) 6.558 8.775 ( 0.491 -1.232 7.071) 7.194 8.846 ( -0.390 0.191 4.860) 4.880 8.853 ( -0.523 -0.486 5.178) 5.227 9.003 ( -2.923 1.261 5.181) 6.081 9.068 ( -5.642 -4.298 5.713) 9.108 9.160 ( 3.256 0.142 -2.285) 3.981 9.163 ( 3.343 -0.160 -2.405) 4.122 9.235 ( -0.077 0.437 -0.520) 0.684 9.253 ( -0.205 -0.980 -0.742) 1.246 9.315 ( 1.260 0.337 2.710) 3.007 9.323 ( -0.030 -0.296 1.616) 1.643 9.454 ( -3.935 0.982 3.036) 5.067 9.474 ( -3.490 -0.733 2.770) 4.515 9.494 ( -1.523 0.026 3.475) 3.794 9.495 ( -2.878 0.038 2.995) 4.154 10.145 ( -4.668 1.694 2.244) 5.449 10.191 ( -4.610 -2.011 1.707) 5.312 10.268 ( -1.728 1.107 -0.932) 2.254 10.284 ( -1.052 -0.364 -0.618) 1.273 10.629 ( 4.148 1.225 -1.089) 4.460 10.660 ( 4.706 -1.240 -1.484) 5.087 10.825 ( -0.612 3.129 -2.572) 4.097 10.887 ( -0.305 -1.949 -3.013) 3.601 11.395 ( 2.834 0.482 -4.393) 5.250 11.408 ( 2.860 -0.541 -4.632) 5.471 11.573 ( -1.842 3.037 -6.697) 7.581 11.634 ( -2.380 -1.964 -6.975) 7.627 14.103 ( 0.575 0.155 -0.031) 0.596 14.108 ( 0.370 -0.198 -0.131) 0.440 14.129 ( 0.418 0.199 -0.090) 0.471 14.134 ( 0.331 -0.213 -0.218) 0.450 14.699 ( 1.365 0.117 -1.673) 2.163 14.709 ( 1.035 -0.765 -1.161) 1.733 14.764 ( 0.266 1.167 -1.722) 2.097 14.783 ( 0.010 -0.498 -1.630) 1.704 18.136 ( 14.126 1.410 3.958) 14.738 18.172 ( 14.146 -1.475 4.177) 14.823 19.048 ( 32.049 5.052 -11.000) 34.259 19.207 ( 35.357 -7.653 -21.942) 42.310 20.103 ( -9.930 6.404 16.875) 20.601 20.356 ( -7.950 -16.178 16.503) 24.439 21.375 ( -8.987 2.400 -8.655) 12.706 21.403 ( -10.735 -0.441 -7.423) 13.059 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 9.585 9.078 7.092) 14.986 1.324 ( -2.801 -16.425 3.744) 17.078 1.443 ( 17.583 4.974 17.830) 25.531 1.588 ( 16.007 -6.096 18.787) 25.423 2.013 ( -3.796 5.914 3.018) 7.648 2.032 ( -4.015 4.450 2.696) 6.572 2.332 ( -14.055 0.524 15.336) 20.808 2.358 ( -13.584 -1.596 14.483) 19.920 2.797 ( 31.113 3.258 4.964) 31.674 2.897 ( 28.105 -4.644 3.199) 28.665 3.206 ( 2.050 2.097 -1.909) 3.499 3.221 ( 6.446 6.578 -1.242) 9.293 3.246 ( 4.327 1.167 -0.278) 4.490 3.399 ( 6.063 -2.020 -6.662) 9.231 3.423 ( 4.681 -0.610 -5.699) 7.400 3.490 ( 8.821 -7.710 -0.285) 11.719 3.551 ( 3.307 3.859 -6.321) 8.110 3.627 ( 0.636 -2.632 -5.879) 6.473 3.707 ( 3.617 0.862 1.476) 4.000 3.743 ( 0.316 -0.441 -0.683) 0.872 3.774 ( -2.196 -0.214 -0.645) 2.298 3.820 ( -2.422 -1.961 -2.339) 3.897 3.936 ( -7.206 2.518 -2.228) 7.952 4.002 ( -6.423 -2.906 -1.497) 7.207 4.403 ( 25.300 1.728 0.183) 25.360 4.442 ( 24.462 -1.494 -0.515) 24.513 4.536 ( 12.775 1.093 -6.635) 14.437 4.562 ( 12.199 -1.037 -6.917) 14.062 4.856 ( 10.798 1.681 -2.396) 11.188 4.893 ( 5.105 -1.208 -5.444) 7.560 4.981 ( 5.059 1.682 -2.898) 6.068 5.005 ( 1.620 0.467 -5.244) 5.509 5.253 ( -5.450 -1.314 1.418) 5.782 5.276 ( -4.834 -2.968 1.640) 5.904 5.496 ( -1.439 4.050 -4.074) 5.922 5.552 ( -2.183 -0.937 -5.234) 5.748 6.078 ( 0.405 0.502 -8.045) 8.070 6.095 ( 2.699 -0.899 -9.399) 9.820 6.107 ( 3.431 3.668 -5.805) 7.677 6.181 ( -1.238 -1.698 -6.488) 6.820 6.222 ( -7.161 -0.079 -0.191) 7.164 6.232 ( -11.806 -0.594 0.022) 11.821 6.282 ( -10.432 0.329 -4.110) 11.218 6.289 ( -14.200 -0.218 -5.255) 15.142 6.390 ( 3.080 1.897 9.271) 9.952 6.460 ( 8.312 -3.960 7.332) 11.770 6.648 ( -0.268 0.590 3.928) 3.981 6.663 ( -0.200 -0.870 2.884) 3.018 6.740 ( -0.620 2.105 3.872) 4.451 6.780 ( -2.373 -0.544 3.232) 4.047 6.816 ( -2.504 1.351 3.110) 4.215 6.853 ( -1.632 -1.124 1.923) 2.761 7.016 ( -0.406 1.502 -0.250) 1.576 7.075 ( 0.199 -3.845 -0.944) 3.964 7.249 ( 2.147 3.420 2.128) 4.565 7.271 ( -6.226 1.264 1.341) 6.493 7.297 ( -8.515 -0.689 1.392) 8.655 7.356 ( -0.180 -4.606 0.132) 4.611 7.433 ( -3.128 3.936 0.942) 5.115 7.505 ( -3.080 -1.444 0.435) 3.430 7.545 ( -0.675 1.644 1.128) 2.105 7.596 ( -1.893 -2.227 0.968) 3.079 7.746 ( 0.444 1.930 -0.222) 1.993 7.801 ( 1.539 -2.320 -2.833) 3.972 7.888 ( -0.403 1.437 -5.905) 6.091 7.920 ( -1.833 -1.388 -4.460) 5.018 8.096 ( 1.203 0.380 -6.372) 6.496 8.111 ( -2.040 -0.710 -9.627) 9.867 8.178 ( -9.016 3.310 -1.333) 9.697 8.233 ( -4.269 -1.731 0.469) 4.630 8.333 ( -3.836 3.026 0.409) 4.902 8.401 ( -5.264 -2.400 0.041) 5.785 8.462 ( -0.175 1.354 5.359) 5.530 8.496 ( -0.614 -1.155 5.192) 5.354 8.539 ( -1.052 2.764 3.977) 4.956 8.628 ( -4.875 -3.977 4.798) 7.912 8.757 ( 0.526 0.910 4.027) 4.162 8.774 ( 1.581 -0.468 2.351) 2.872 8.831 ( -1.406 0.898 4.534) 4.831 8.844 ( -0.883 -0.339 5.102) 5.189 8.945 ( 0.380 1.028 6.401) 6.494 8.997 ( 0.706 -3.179 5.816) 6.665 9.192 ( -2.231 1.212 -1.644) 3.025 9.211 ( 0.041 -0.524 -2.053) 2.119 9.263 ( 0.930 0.456 -2.057) 2.303 9.269 ( 1.570 -0.071 -2.933) 3.327 9.311 ( -1.398 0.570 -1.925) 2.447 9.327 ( -2.382 -0.575 -1.443) 2.844 9.396 ( 0.145 0.253 4.891) 4.900 9.404 ( 0.787 -0.337 5.230) 5.299 9.461 ( -1.038 0.428 4.899) 5.026 9.472 ( -0.885 -0.424 4.319) 4.429 10.080 ( -1.071 1.650 0.221) 1.980 10.125 ( -1.640 -2.147 -0.069) 2.703 10.215 ( -3.048 1.554 -0.836) 3.522 10.243 ( -2.857 -0.841 -0.756) 3.072 10.712 ( 3.689 1.731 -1.676) 4.406 10.754 ( 4.157 -1.621 -1.989) 4.885 10.812 ( -0.863 2.736 -2.425) 3.757 10.873 ( -1.187 -2.154 -2.932) 3.827 11.456 ( 2.797 0.546 -4.724) 5.517 11.470 ( 3.010 -0.556 -4.791) 5.686 11.538 ( -1.535 1.779 -5.483) 5.965 11.580 ( -2.590 -1.575 -5.787) 6.533 14.115 ( 0.489 0.053 0.056) 0.495 14.116 ( 0.382 -0.062 -0.040) 0.389 14.139 ( 0.475 0.112 0.039) 0.489 14.142 ( 0.326 -0.102 -0.048) 0.345 14.722 ( 0.864 0.067 -1.760) 1.962 14.728 ( 0.648 -0.511 -1.555) 1.761 14.771 ( 0.330 0.717 -1.525) 1.717 14.782 ( -0.138 -0.276 -1.492) 1.524 18.536 ( 23.698 1.420 5.013) 24.264 18.573 ( 23.749 -1.528 5.327) 24.387 19.479 ( -6.553 1.367 -2.950) 7.315 19.510 ( -9.094 -1.055 -2.960) 9.621 20.072 ( 19.528 10.338 1.348) 22.137 20.391 ( 15.243 -15.547 -8.307) 23.304 21.092 ( -19.154 1.796 -8.490) 21.028 21.129 ( -14.620 -0.927 -10.154) 17.825 ======================= Grid point 31 (16/32) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -8.340 -6.613 6.158) 12.297 1.209 ( 8.340 -6.613 6.158) 12.297 1.769 ( -9.122 4.365 6.437) 11.987 1.769 ( 9.122 4.365 6.437) 11.987 2.022 ( -14.539 1.050 14.052) 20.247 2.022 ( 14.539 1.050 14.052) 20.247 2.060 ( -8.943 0.570 12.144) 15.092 2.060 ( 8.943 0.570 12.144) 15.092 3.111 ( -2.473 -0.495 -0.583) 2.589 3.111 ( 2.473 -0.495 -0.583) 2.589 3.236 ( -0.667 0.947 -0.179) 1.172 3.236 ( 0.667 0.947 -0.179) 1.172 3.464 ( -2.929 0.433 -5.692) 6.416 3.464 ( 2.929 0.433 -5.692) 6.416 3.518 ( -5.575 0.815 -7.648) 9.499 3.518 ( 5.575 0.815 -7.648) 9.499 3.647 ( -6.832 2.344 -0.768) 7.263 3.647 ( 6.832 2.344 -0.768) 7.263 3.736 ( -3.915 -2.992 0.750) 4.984 3.736 ( 3.915 -2.992 0.750) 4.984 3.791 ( -3.040 -0.153 -1.309) 3.313 3.791 ( 3.040 -0.153 -1.309) 3.313 3.834 ( -6.229 -2.467 0.312) 6.707 3.834 ( 6.229 -2.467 0.312) 6.707 4.787 ( -3.727 -0.378 -6.252) 7.288 4.787 ( 3.727 -0.378 -6.252) 7.288 4.835 ( -2.644 0.360 -8.129) 8.556 4.835 ( 2.644 0.360 -8.129) 8.556 4.937 ( -3.828 -0.698 0.094) 3.892 4.937 ( 3.828 -0.698 0.094) 3.892 5.035 ( -2.180 0.507 1.346) 2.612 5.035 ( 2.180 0.507 1.346) 2.612 5.190 ( -6.698 0.438 -0.102) 6.713 5.190 ( 6.698 0.438 -0.102) 6.713 5.397 ( -3.826 0.134 0.416) 3.851 5.397 ( 3.826 0.134 0.416) 3.851 6.022 ( -0.557 0.427 0.684) 0.980 6.022 ( 0.557 0.427 0.684) 0.980 6.062 ( -1.385 1.258 -3.043) 3.572 6.062 ( 1.385 1.258 -3.043) 3.572 6.159 ( -1.679 -1.224 -10.453) 10.658 6.159 ( 1.679 -1.224 -10.453) 10.658 6.187 ( -1.036 0.063 -10.273) 10.325 6.187 ( 1.036 0.063 -10.273) 10.325 6.526 ( -5.174 0.758 10.326) 11.574 6.526 ( 5.174 0.758 10.326) 11.574 6.652 ( -1.145 -1.139 1.691) 2.339 6.652 ( 1.145 -1.139 1.691) 2.339 6.740 ( -0.790 1.947 2.569) 3.318 6.740 ( 0.790 1.947 2.569) 3.318 6.815 ( -2.055 -1.698 2.354) 3.556 6.815 ( 2.055 -1.698 2.354) 3.556 7.069 ( -3.289 -0.306 0.678) 3.372 7.069 ( 3.289 -0.306 0.678) 3.372 7.172 ( -0.949 0.527 0.675) 1.278 7.172 ( 0.949 0.527 0.675) 1.278 7.326 ( -3.092 0.155 0.478) 3.133 7.326 ( 3.092 0.155 0.478) 3.133 7.444 ( -3.367 0.031 4.143) 5.338 7.444 ( 3.367 0.031 4.143) 5.338 7.570 ( -1.712 -1.818 -1.257) 2.796 7.570 ( 1.712 -1.818 -1.257) 2.796 7.836 ( -7.258 1.630 -5.116) 9.028 7.836 ( 7.258 1.630 -5.116) 9.028 7.870 ( -2.188 -0.639 -5.021) 5.514 7.870 ( 2.188 -0.639 -5.021) 5.514 8.033 ( -2.373 2.356 -0.402) 3.369 8.033 ( 2.373 2.356 -0.402) 3.369 8.138 ( -3.029 -1.572 -2.347) 4.141 8.138 ( 3.029 -1.572 -2.347) 4.141 8.316 ( -1.746 -0.531 0.043) 1.825 8.316 ( 1.746 -0.531 0.043) 1.825 8.475 ( -1.165 0.696 5.211) 5.384 8.475 ( 1.165 0.696 5.211) 5.384 8.547 ( -2.116 -0.893 5.256) 5.736 8.547 ( 2.116 -0.893 5.256) 5.736 8.788 ( -1.657 0.834 3.882) 4.303 8.788 ( 1.657 0.834 3.882) 4.303 8.819 ( -1.320 -0.800 3.923) 4.216 8.819 ( 1.320 -0.800 3.923) 4.216 9.014 ( -3.609 0.011 2.620) 4.460 9.014 ( 3.609 0.011 2.620) 4.460 9.143 ( -3.064 -0.069 0.011) 3.065 9.143 ( 3.064 -0.069 0.011) 3.065 9.282 ( -0.369 0.109 -2.052) 2.088 9.282 ( 0.369 0.109 -2.052) 2.088 9.299 ( -0.140 -0.091 -1.561) 1.570 9.299 ( 0.140 -0.091 -1.561) 1.570 9.433 ( -1.778 0.402 4.447) 4.806 9.433 ( 1.778 0.402 4.447) 4.806 9.445 ( -1.851 -0.366 3.859) 4.295 9.445 ( 1.851 -0.366 3.859) 4.295 10.097 ( -1.897 0.415 -0.942) 2.158 10.097 ( 1.897 0.415 -0.942) 2.158 10.188 ( -1.440 -0.306 -0.575) 1.580 10.188 ( 1.440 -0.306 -0.575) 1.580 10.775 ( -2.271 2.089 -2.078) 3.720 10.775 ( 2.271 2.089 -2.078) 3.720 10.832 ( -2.757 -1.830 -2.701) 4.272 10.832 ( 2.757 -1.830 -2.701) 4.272 11.504 ( -1.872 0.914 -4.986) 5.403 11.504 ( 1.872 0.914 -4.986) 5.403 11.528 ( -2.580 -0.906 -5.059) 5.751 11.528 ( 2.580 -0.906 -5.059) 5.751 14.121 ( -0.029 0.002 0.046) 0.054 14.121 ( 0.029 0.002 0.046) 0.054 14.145 ( -0.062 0.002 0.061) 0.087 14.145 ( 0.062 0.002 0.061) 0.087 14.733 ( -0.190 -0.119 -1.708) 1.723 14.733 ( 0.190 -0.119 -1.708) 1.723 14.777 ( -0.310 0.126 -1.442) 1.480 14.777 ( 0.310 0.126 -1.442) 1.480 19.043 ( -12.999 0.028 5.427) 14.086 19.043 ( 12.999 0.028 5.427) 14.086 19.116 ( -12.855 -0.018 6.082) 14.221 19.116 ( 12.855 -0.018 6.082) 14.221 20.612 ( -24.587 5.170 -8.848) 26.637 20.612 ( 24.587 5.170 -8.848) 26.637 20.787 ( -17.084 -6.027 -13.727) 22.729 20.787 ( 17.084 -6.027 -13.727) 22.729 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 0.000 28.503) 28.503 1.273 ( 0.000 0.000 28.922) 28.922 1.587 ( 0.000 0.000 23.867) 23.867 1.788 ( 0.000 0.000 2.757) 2.757 1.900 ( 0.000 0.000 36.381) 36.381 1.962 ( 0.000 0.000 24.712) 24.712 2.283 ( 0.000 0.000 12.386) 12.386 2.615 ( 0.000 0.000 7.413) 7.413 2.711 ( 0.000 0.000 4.000) 4.000 2.737 ( 0.000 0.000 -8.459) 8.459 2.890 ( 0.000 0.000 13.117) 13.117 2.980 ( 0.000 0.000 -18.073) 18.073 3.018 ( 0.000 0.000 -16.050) 16.050 3.097 ( 0.000 0.000 0.328) 0.328 3.175 ( 0.000 0.000 -13.963) 13.963 3.233 ( 0.000 0.000 -0.352) 0.352 3.313 ( 0.000 0.000 3.751) 3.751 3.565 ( 0.000 0.000 8.368) 8.368 3.589 ( 0.000 0.000 -15.336) 15.336 3.611 ( 0.000 0.000 -5.088) 5.088 3.792 ( 0.000 0.000 -6.035) 6.035 3.825 ( 0.000 0.000 0.108) 0.108 3.940 ( 0.000 0.000 -10.754) 10.754 4.034 ( 0.000 0.000 -4.838) 4.838 4.047 ( 0.000 0.000 4.187) 4.187 4.078 ( 0.000 0.000 -0.720) 0.720 4.153 ( 0.000 0.000 -2.117) 2.117 4.238 ( 0.000 0.000 -3.120) 3.120 4.325 ( 0.000 0.000 0.291) 0.291 4.678 ( 0.000 0.000 -2.205) 2.205 4.724 ( 0.000 0.000 -2.895) 2.895 4.755 ( 0.000 0.000 -8.269) 8.269 5.146 ( 0.000 0.000 -7.383) 7.383 5.390 ( 0.000 0.000 -3.492) 3.492 5.445 ( 0.000 0.000 1.696) 1.696 5.509 ( 0.000 0.000 -0.272) 0.272 5.697 ( 0.000 0.000 -14.522) 14.522 5.731 ( 0.000 0.000 -6.511) 6.511 5.879 ( 0.000 0.000 -7.701) 7.701 5.892 ( 0.000 0.000 -13.648) 13.648 6.365 ( 0.000 0.000 6.119) 6.119 6.421 ( 0.000 0.000 3.452) 3.452 6.429 ( 0.000 0.000 2.437) 2.437 6.494 ( 0.000 0.000 5.784) 5.784 6.566 ( 0.000 0.000 -2.214) 2.214 6.571 ( 0.000 0.000 -1.921) 1.921 6.661 ( 0.000 0.000 -0.611) 0.611 6.744 ( 0.000 0.000 1.346) 1.346 6.854 ( 0.000 0.000 4.341) 4.341 6.901 ( 0.000 0.000 1.877) 1.877 7.024 ( 0.000 0.000 4.867) 4.867 7.038 ( 0.000 0.000 4.222) 4.222 7.088 ( 0.000 0.000 0.014) 0.014 7.119 ( 0.000 0.000 -1.477) 1.477 7.264 ( 0.000 0.000 0.203) 0.203 7.300 ( 0.000 0.000 -1.859) 1.859 7.335 ( 0.000 0.000 3.671) 3.671 7.471 ( 0.000 0.000 -1.750) 1.750 7.527 ( 0.000 0.000 -4.311) 4.311 7.569 ( 0.000 0.000 -3.737) 3.737 7.649 ( 0.000 0.000 -1.891) 1.891 7.658 ( 0.000 0.000 -7.683) 7.683 7.779 ( 0.000 0.000 -2.485) 2.485 7.836 ( 0.000 0.000 -5.492) 5.492 7.865 ( 0.000 0.000 0.617) 0.617 7.971 ( 0.000 0.000 -4.055) 4.055 7.971 ( 0.000 0.000 1.008) 1.008 8.071 ( 0.000 0.000 6.908) 6.908 8.308 ( 0.000 0.000 1.423) 1.423 8.345 ( 0.000 0.000 -6.959) 6.959 8.374 ( 0.000 0.000 -0.517) 0.517 8.403 ( 0.000 0.000 -1.694) 1.694 8.575 ( 0.000 0.000 3.893) 3.893 8.632 ( 0.000 0.000 2.381) 2.381 8.653 ( 0.000 0.000 4.336) 4.336 8.704 ( 0.000 0.000 1.685) 1.685 8.777 ( 0.000 0.000 -0.043) 0.043 8.902 ( 0.000 0.000 -1.589) 1.589 8.916 ( 0.000 0.000 -1.679) 1.679 8.947 ( 0.000 0.000 0.190) 0.190 9.079 ( 0.000 0.000 2.317) 2.317 9.087 ( 0.000 0.000 5.263) 5.263 9.113 ( 0.000 0.000 4.313) 4.313 9.118 ( 0.000 0.000 3.864) 3.864 9.290 ( 0.000 0.000 0.667) 0.667 9.324 ( 0.000 0.000 -0.433) 0.433 9.387 ( 0.000 0.000 0.377) 0.377 9.410 ( 0.000 0.000 -2.028) 2.028 9.571 ( 0.000 0.000 4.455) 4.455 9.578 ( 0.000 0.000 5.550) 5.550 9.585 ( 0.000 0.000 4.574) 4.574 9.614 ( 0.000 0.000 5.281) 5.281 10.239 ( 0.000 0.000 -1.140) 1.140 10.255 ( 0.000 0.000 1.708) 1.708 10.288 ( 0.000 0.000 -0.231) 0.231 10.335 ( 0.000 0.000 0.442) 0.442 10.574 ( 0.000 0.000 1.479) 1.479 10.583 ( 0.000 0.000 0.098) 0.098 10.739 ( 0.000 0.000 -2.007) 2.007 10.830 ( 0.000 0.000 -4.067) 4.067 11.251 ( 0.000 0.000 -5.007) 5.007 11.265 ( 0.000 0.000 -5.536) 5.536 11.375 ( 0.000 0.000 -8.440) 8.440 11.481 ( 0.000 0.000 -10.745) 10.745 14.088 ( 0.000 0.000 -0.287) 0.287 14.095 ( 0.000 0.000 -0.553) 0.553 14.117 ( 0.000 0.000 -0.409) 0.409 14.125 ( 0.000 0.000 -0.482) 0.482 14.649 ( 0.000 0.000 -0.767) 0.767 14.695 ( 0.000 0.000 -1.965) 1.965 14.704 ( 0.000 0.000 -0.374) 0.374 14.750 ( 0.000 0.000 -1.854) 1.854 18.071 ( 0.000 0.000 5.957) 5.957 18.149 ( 0.000 0.000 5.937) 5.937 18.533 ( 0.000 0.000 -6.665) 6.665 18.554 ( 0.000 0.000 -5.435) 5.435 20.495 ( 0.000 0.000 15.645) 15.645 20.915 ( 0.000 0.000 5.418) 5.418 21.228 ( 0.000 0.000 -8.520) 8.520 21.363 ( 0.000 0.000 -8.232) 8.232 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 7.315 0.000 26.277) 27.276 1.559 ( 15.739 0.000 24.951) 29.500 1.745 ( -2.779 0.000 4.423) 5.224 1.836 ( 13.951 0.000 20.873) 25.106 2.090 ( 7.896 0.000 15.359) 17.270 2.166 ( 15.891 0.000 22.966) 27.928 2.360 ( 14.307 0.000 18.056) 23.037 2.572 ( 7.064 0.000 6.675) 9.718 2.763 ( 1.901 0.000 4.760) 5.125 2.829 ( 1.677 0.000 1.700) 2.388 2.981 ( 8.196 0.000 8.007) 11.458 3.040 ( 5.396 0.000 -16.014) 16.898 3.046 ( 2.803 0.000 -16.794) 17.026 3.049 ( -3.336 0.000 -3.399) 4.762 3.252 ( 1.350 0.000 0.132) 1.357 3.258 ( 9.996 0.000 -7.390) 12.432 3.432 ( 10.562 0.000 4.158) 11.351 3.555 ( -3.671 0.000 -16.785) 17.182 3.592 ( -2.162 0.000 -4.217) 4.739 3.625 ( 5.657 0.000 6.574) 8.673 3.761 ( -0.357 0.000 -6.766) 6.775 3.831 ( -0.411 0.000 0.110) 0.426 3.884 ( -3.618 0.000 -9.120) 9.811 4.024 ( -1.568 0.000 -4.037) 4.331 4.094 ( 6.586 0.000 2.627) 7.090 4.147 ( 7.532 0.000 0.312) 7.539 4.206 ( 5.648 0.000 -3.291) 6.537 4.265 ( 3.684 0.000 -3.718) 5.234 4.505 ( 15.169 0.000 0.353) 15.173 4.743 ( 1.992 0.000 -3.237) 3.801 4.772 ( 8.381 0.000 -1.337) 8.487 4.805 ( 3.505 0.000 -7.182) 7.992 5.153 ( 0.974 0.000 -8.266) 8.324 5.396 ( 0.950 0.000 -4.824) 4.917 5.436 ( -2.872 0.000 1.721) 3.348 5.463 ( -2.537 0.000 -0.223) 2.547 5.727 ( 2.840 0.000 -15.000) 15.266 5.788 ( 4.592 0.000 -8.117) 9.326 5.875 ( -1.403 0.000 -12.900) 12.976 5.952 ( 4.506 0.000 -9.978) 10.948 6.388 ( -3.663 0.000 2.726) 4.566 6.394 ( -3.770 0.000 1.887) 4.216 6.397 ( 2.424 0.000 5.884) 6.364 6.488 ( -2.365 0.000 3.055) 3.864 6.498 ( -6.671 0.000 -1.934) 6.946 6.529 ( -1.435 0.000 2.720) 3.075 6.679 ( 1.687 0.000 0.477) 1.753 6.755 ( 0.862 0.000 1.242) 1.512 6.837 ( -1.581 0.000 4.799) 5.053 6.892 ( -1.366 0.000 1.746) 2.217 6.980 ( -2.694 0.000 5.686) 6.292 7.011 ( -2.371 0.000 5.123) 5.645 7.058 ( -4.131 0.000 -0.090) 4.132 7.114 ( 0.862 0.000 -0.210) 0.887 7.260 ( -0.090 0.000 0.610) 0.616 7.314 ( 0.894 0.000 -1.546) 1.785 7.353 ( 1.813 0.000 3.390) 3.844 7.451 ( -1.814 0.000 -0.506) 1.883 7.518 ( -1.066 0.000 -3.990) 4.130 7.521 ( -5.531 0.000 -1.814) 5.821 7.589 ( -4.908 0.000 -1.832) 5.238 7.659 ( -1.125 0.000 -6.989) 7.079 7.727 ( -8.446 0.000 -4.855) 9.742 7.736 ( -2.975 0.000 -2.988) 4.216 7.767 ( -7.534 0.000 -3.284) 8.219 7.969 ( -0.218 0.000 2.213) 2.224 7.987 ( 0.637 0.000 -3.709) 3.763 8.078 ( 1.083 0.000 5.280) 5.390 8.240 ( -8.600 0.000 -6.242) 10.627 8.307 ( 0.101 0.000 1.726) 1.729 8.368 ( -2.133 0.000 -1.435) 2.570 8.409 ( 1.266 0.000 -1.970) 2.342 8.540 ( -2.125 0.000 2.747) 3.473 8.552 ( -3.588 0.000 1.188) 3.780 8.619 ( -2.111 0.000 2.985) 3.656 8.680 ( -1.029 0.000 0.188) 1.046 8.877 ( 4.832 0.000 2.894) 5.633 8.919 ( 0.774 0.000 1.424) 1.621 8.951 ( 1.553 0.000 1.800) 2.377 8.966 ( 0.497 0.000 3.902) 3.933 9.056 ( -1.655 0.000 2.801) 3.253 9.111 ( 1.607 0.000 0.926) 1.855 9.143 ( 2.822 0.000 1.493) 3.193 9.152 ( 2.763 0.000 1.976) 3.397 9.272 ( -1.855 0.000 0.258) 1.873 9.314 ( -6.927 0.000 1.987) 7.207 9.318 ( -0.790 0.000 -1.261) 1.488 9.348 ( -3.390 0.000 1.008) 3.536 9.551 ( -2.054 0.000 6.418) 6.738 9.565 ( -1.585 0.000 5.962) 6.169 9.575 ( 0.202 0.000 4.781) 4.786 9.605 ( -0.760 0.000 6.195) 6.241 10.178 ( -6.075 0.000 2.040) 6.409 10.217 ( -2.306 0.000 -1.277) 2.636 10.258 ( -5.376 0.000 1.153) 5.499 10.275 ( -1.352 0.000 -0.789) 1.566 10.600 ( 2.441 0.000 -0.021) 2.441 10.639 ( 3.781 0.000 -1.313) 4.002 10.734 ( -0.463 0.000 -2.349) 2.395 10.827 ( -0.289 0.000 -4.277) 4.287 11.277 ( 2.212 0.000 -5.401) 5.837 11.292 ( 2.402 0.000 -5.911) 6.381 11.374 ( -0.048 0.000 -8.113) 8.113 11.467 ( -1.235 0.000 -10.090) 10.165 14.098 ( 0.804 0.000 -0.289) 0.854 14.101 ( 0.501 0.000 -0.453) 0.675 14.124 ( 0.602 0.000 -0.269) 0.659 14.130 ( 0.433 0.000 -0.391) 0.584 14.660 ( 0.858 0.000 -1.317) 1.572 14.697 ( 0.105 0.000 -1.996) 1.999 14.712 ( 0.658 0.000 -0.679) 0.946 14.751 ( -0.000 0.000 -1.817) 1.817 18.234 ( 15.306 0.000 6.748) 16.728 18.313 ( 15.478 0.000 6.763) 16.891 18.815 ( 23.377 0.000 -8.349) 24.823 18.870 ( 27.112 0.000 -14.687) 30.834 20.366 ( -11.919 0.000 14.942) 19.113 20.741 ( -15.508 0.000 5.696) 16.521 21.131 ( -9.213 0.000 -10.021) 13.612 21.233 ( -12.407 0.000 -8.874) 15.254 ======================= Grid point 44 (19/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 14.831 0.000 20.794) 25.541 1.726 ( 1.499 0.000 8.166) 8.303 1.782 ( 5.960 0.000 20.268) 21.126 1.951 ( -14.399 0.000 10.515) 17.830 2.114 ( 10.728 0.000 20.937) 23.525 2.200 ( 2.990 0.000 13.797) 14.117 2.638 ( -12.227 0.000 8.760) 15.041 2.701 ( -12.146 0.000 11.621) 16.810 2.919 ( 22.267 0.000 5.845) 23.022 2.940 ( 14.877 0.000 -7.085) 16.478 3.066 ( 4.002 0.000 -4.107) 5.734 3.131 ( 5.059 0.000 -15.971) 16.753 3.155 ( 5.549 0.000 -0.476) 5.570 3.180 ( 5.916 0.000 -7.728) 9.733 3.358 ( -5.393 0.000 -14.551) 15.518 3.370 ( 12.648 0.000 4.199) 13.327 3.435 ( -5.741 0.000 -6.413) 8.607 3.633 ( 6.106 0.000 -7.929) 10.007 3.673 ( 11.560 0.000 4.844) 12.534 3.753 ( 4.675 0.000 3.409) 5.786 3.768 ( -2.626 0.000 0.499) 2.673 3.797 ( -2.035 0.000 0.499) 2.096 3.825 ( -0.535 0.000 -2.209) 2.273 3.986 ( -2.821 0.000 -3.274) 4.321 4.397 ( 13.156 0.000 -3.913) 13.726 4.413 ( 25.526 0.000 1.580) 25.574 4.444 ( 13.670 0.000 -3.658) 14.150 4.471 ( 24.794 0.000 0.907) 24.811 4.782 ( 1.052 0.000 -3.815) 3.958 4.848 ( -0.237 0.000 -4.212) 4.219 4.862 ( 16.776 0.000 1.260) 16.823 4.964 ( 8.226 0.000 -0.613) 8.248 5.209 ( 4.527 0.000 -8.137) 9.312 5.291 ( -9.168 0.000 0.058) 9.168 5.430 ( 1.534 0.000 -5.665) 5.869 5.433 ( -2.340 0.000 2.028) 3.097 5.802 ( 3.762 0.000 -15.306) 15.761 5.855 ( 0.285 0.000 -13.032) 13.035 5.865 ( 1.891 0.000 -12.185) 12.331 5.959 ( -4.778 0.000 -13.066) 13.912 6.220 ( -16.597 0.000 -1.250) 16.644 6.242 ( -10.984 0.000 -1.147) 11.043 6.243 ( -14.911 0.000 0.616) 14.924 6.251 ( -10.131 0.000 1.492) 10.240 6.569 ( 4.940 0.000 6.514) 8.175 6.618 ( 9.814 0.000 6.332) 11.680 6.721 ( 1.889 0.000 2.039) 2.780 6.765 ( -0.168 0.000 2.999) 3.003 6.799 ( -1.858 0.000 4.994) 5.329 6.822 ( -4.619 0.000 3.329) 5.693 6.953 ( -0.235 0.000 5.088) 5.093 6.957 ( -2.336 0.000 6.483) 6.891 7.009 ( 0.591 0.000 1.896) 1.987 7.129 ( 0.980 0.000 0.597) 1.147 7.266 ( -2.163 0.000 0.885) 2.337 7.280 ( -3.288 0.000 1.810) 3.753 7.316 ( -9.414 0.000 -0.309) 9.419 7.409 ( 3.424 0.000 1.836) 3.886 7.443 ( -5.578 0.000 -0.373) 5.590 7.472 ( 4.057 0.000 0.193) 4.062 7.521 ( -1.313 0.000 -3.770) 3.992 7.588 ( -4.548 0.000 -3.706) 5.867 7.610 ( -1.834 0.000 -7.520) 7.740 7.669 ( -0.789 0.000 -7.080) 7.124 7.705 ( -0.939 0.000 -9.204) 9.252 7.959 ( -0.757 0.000 2.371) 2.489 7.972 ( -2.345 0.000 -1.878) 3.004 8.028 ( -11.180 0.000 -5.270) 12.359 8.124 ( 3.401 0.000 4.215) 5.416 8.300 ( -4.134 0.000 0.789) 4.208 8.322 ( 1.606 0.000 2.581) 3.040 8.428 ( -0.849 0.000 -0.364) 0.924 8.517 ( 0.042 0.000 1.946) 1.947 8.526 ( 0.922 0.000 0.110) 0.929 8.597 ( 0.301 0.000 2.125) 2.146 8.690 ( 1.383 0.000 -1.628) 2.136 8.885 ( -3.811 0.000 6.844) 7.833 8.896 ( -5.718 0.000 5.249) 7.762 8.906 ( -1.955 0.000 3.205) 3.754 8.952 ( -1.662 0.000 3.738) 4.091 9.057 ( 2.292 0.000 3.322) 4.036 9.141 ( 0.897 0.000 1.199) 1.497 9.174 ( -2.733 0.000 0.169) 2.738 9.196 ( 1.124 0.000 -1.051) 1.539 9.235 ( -0.276 0.000 1.631) 1.654 9.236 ( 0.228 0.000 1.254) 1.275 9.288 ( -1.561 0.000 -1.501) 2.165 9.289 ( -1.444 0.000 0.949) 1.728 9.525 ( 0.033 0.000 7.370) 7.370 9.544 ( 0.019 0.000 7.214) 7.214 9.575 ( -0.287 0.000 5.462) 5.470 9.583 ( -1.404 0.000 6.650) 6.796 10.072 ( -3.114 0.000 0.840) 3.226 10.145 ( -4.328 0.000 -1.651) 4.632 10.174 ( -2.155 0.000 0.164) 2.161 10.230 ( -2.862 0.000 -1.417) 3.193 10.653 ( 2.420 0.000 -1.635) 2.921 10.716 ( 3.524 0.000 -3.040) 4.654 10.721 ( -0.849 0.000 -2.795) 2.921 10.814 ( -1.082 0.000 -4.484) 4.613 11.326 ( 2.256 0.000 -6.031) 6.439 11.349 ( 2.784 0.000 -6.428) 7.005 11.372 ( -0.181 0.000 -7.341) 7.343 11.437 ( -1.626 0.000 -8.599) 8.752 14.113 ( 0.559 0.000 -0.243) 0.609 14.114 ( 0.622 0.000 -0.169) 0.645 14.138 ( 0.606 0.000 -0.102) 0.615 14.140 ( 0.461 0.000 -0.198) 0.502 14.678 ( 0.831 0.000 -1.817) 1.998 14.698 ( -0.078 0.000 -2.045) 2.046 14.727 ( 0.784 0.000 -1.188) 1.423 14.749 ( -0.196 0.000 -1.714) 1.725 18.662 ( 24.945 0.000 8.241) 26.270 18.747 ( 25.355 0.000 8.446) 26.724 19.335 ( 18.778 0.000 -8.202) 20.491 19.371 ( 14.137 0.000 -10.945) 17.879 20.098 ( -7.752 0.000 8.747) 11.688 20.402 ( -11.541 0.000 -1.846) 11.688 20.861 ( -16.996 0.000 -13.870) 21.937 20.870 ( -21.863 0.000 -10.473) 24.242 ======================= Grid point 45 (20/32) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -18.639 0.000 15.306) 24.118 1.580 ( 18.639 0.000 15.306) 24.118 1.791 ( -3.604 0.000 12.373) 12.887 1.791 ( 3.604 0.000 12.373) 12.887 2.361 ( -13.044 0.000 13.892) 19.056 2.361 ( 13.044 0.000 13.892) 19.056 2.409 ( -14.754 0.000 15.422) 21.342 2.409 ( 14.754 0.000 15.422) 21.342 3.115 ( -0.536 0.000 -1.729) 1.810 3.115 ( 0.536 0.000 -1.729) 1.810 3.147 ( -6.850 0.000 -12.829) 14.543 3.147 ( 6.850 0.000 -12.829) 14.543 3.258 ( -2.239 0.000 -7.166) 7.508 3.258 ( 2.239 0.000 -7.166) 7.508 3.279 ( -8.866 0.000 -13.352) 16.028 3.279 ( 8.866 0.000 -13.352) 16.028 3.634 ( -9.995 0.000 1.988) 10.190 3.634 ( 9.995 0.000 1.988) 10.190 3.729 ( -3.041 0.000 0.149) 3.045 3.729 ( 3.041 0.000 0.149) 3.045 3.818 ( -1.217 0.000 3.458) 3.666 3.818 ( 1.217 0.000 3.458) 3.666 3.881 ( -7.521 0.000 0.503) 7.538 3.881 ( 7.521 0.000 0.503) 7.538 4.662 ( -8.847 0.000 -4.861) 10.094 4.662 ( 8.847 0.000 -4.861) 10.094 4.717 ( -9.561 0.000 -1.795) 9.728 4.717 ( 9.561 0.000 -1.795) 9.728 4.996 ( -14.056 0.000 1.722) 14.161 4.996 ( 14.056 0.000 1.722) 14.161 5.034 ( -9.269 0.000 0.239) 9.272 5.034 ( 9.269 0.000 0.239) 9.272 5.152 ( -5.661 0.000 -2.121) 6.045 5.152 ( 5.661 0.000 -2.121) 6.045 5.386 ( -1.383 0.000 -0.609) 1.511 5.386 ( 1.383 0.000 -0.609) 1.511 5.849 ( -1.517 0.000 -13.947) 14.029 5.849 ( 1.517 0.000 -13.947) 14.029 5.883 ( -0.202 0.000 -13.223) 13.225 5.883 ( 0.202 0.000 -13.223) 13.225 6.020 ( -4.820 0.000 -2.617) 5.484 6.020 ( 4.820 0.000 -2.617) 5.484 6.075 ( -1.128 0.000 -0.387) 1.193 6.075 ( 1.128 0.000 -0.387) 1.193 6.685 ( -5.760 0.000 4.285) 7.179 6.685 ( 5.760 0.000 4.285) 7.179 6.747 ( -1.133 0.000 4.843) 4.973 6.747 ( 1.133 0.000 4.843) 4.973 6.778 ( -0.470 0.000 5.030) 5.052 6.778 ( 0.470 0.000 5.030) 5.052 6.940 ( -0.725 0.000 5.149) 5.200 6.940 ( 0.725 0.000 5.149) 5.200 7.098 ( -7.608 0.000 1.896) 7.841 7.098 ( 7.608 0.000 1.896) 7.841 7.176 ( -3.884 0.000 0.858) 3.978 7.176 ( 3.884 0.000 0.858) 3.978 7.345 ( -3.982 0.000 0.541) 4.018 7.345 ( 3.982 0.000 0.541) 4.018 7.479 ( -3.121 0.000 -0.690) 3.197 7.479 ( 3.121 0.000 -0.690) 3.197 7.528 ( -1.132 0.000 -5.345) 5.464 7.528 ( 1.132 0.000 -5.345) 5.464 7.659 ( -3.628 0.000 -10.199) 10.825 7.659 ( 3.628 0.000 -10.199) 10.825 7.769 ( -11.175 0.000 -3.402) 11.681 7.769 ( 11.175 0.000 -3.402) 11.681 7.950 ( -0.368 0.000 1.136) 1.194 7.950 ( 0.368 0.000 1.136) 1.194 8.209 ( -4.504 0.000 3.123) 5.481 8.209 ( 4.504 0.000 3.123) 5.481 8.376 ( -3.303 0.000 2.599) 4.203 8.376 ( 3.303 0.000 2.599) 4.203 8.535 ( -0.891 0.000 1.572) 1.807 8.535 ( 0.891 0.000 1.572) 1.807 8.643 ( -4.332 0.000 2.300) 4.905 8.643 ( 4.332 0.000 2.300) 4.905 8.861 ( -1.480 0.000 2.803) 3.169 8.861 ( 1.480 0.000 2.803) 3.169 8.880 ( -4.270 0.000 2.596) 4.998 8.880 ( 4.270 0.000 2.596) 4.998 9.106 ( -2.629 0.000 3.613) 4.468 9.106 ( 2.629 0.000 3.613) 4.468 9.171 ( -2.270 0.000 1.178) 2.557 9.171 ( 2.270 0.000 1.178) 2.557 9.245 ( -0.159 0.000 -0.115) 0.197 9.245 ( 0.159 0.000 -0.115) 0.197 9.279 ( -0.133 0.000 -0.065) 0.148 9.279 ( 0.133 0.000 -0.065) 0.148 9.548 ( -1.763 0.000 6.828) 7.052 9.548 ( 1.763 0.000 6.828) 7.052 9.560 ( -1.112 0.000 6.321) 6.418 9.560 ( 1.112 0.000 6.321) 6.418 10.067 ( -2.416 0.000 -1.098) 2.654 10.067 ( 2.416 0.000 -1.098) 2.654 10.175 ( -1.916 0.000 -1.045) 2.183 10.175 ( 1.916 0.000 -1.045) 2.183 10.695 ( -1.658 0.000 -2.591) 3.076 10.695 ( 1.658 0.000 -2.591) 3.076 10.778 ( -2.445 0.000 -4.115) 4.787 10.778 ( 2.445 0.000 -4.115) 4.787 11.361 ( -1.075 0.000 -6.601) 6.688 11.361 ( 1.075 0.000 -6.601) 6.688 11.400 ( -2.093 0.000 -7.235) 7.531 11.400 ( 2.093 0.000 -7.235) 7.531 14.120 ( -0.053 0.000 -0.112) 0.124 14.120 ( 0.053 0.000 -0.112) 0.124 14.145 ( -0.029 0.000 -0.070) 0.076 14.145 ( 0.029 0.000 -0.070) 0.076 14.692 ( -0.489 0.000 -2.013) 2.072 14.692 ( 0.489 0.000 -2.013) 2.072 14.741 ( -0.540 0.000 -1.525) 1.618 14.741 ( 0.540 0.000 -1.525) 1.618 19.186 ( -23.239 0.000 7.358) 24.376 19.186 ( 23.239 0.000 7.358) 24.376 19.272 ( -22.114 0.000 7.541) 23.365 19.272 ( 22.114 0.000 7.541) 23.365 20.353 ( -25.568 0.000 -9.470) 27.266 20.353 ( 25.568 0.000 -9.470) 27.266 20.497 ( -16.696 0.000 -16.859) 23.727 20.497 ( 16.696 0.000 -16.859) 23.727 ======================= Grid point 49 (21/32) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.000 14.112 20.062) 24.528 1.360 ( 0.000 6.470 26.752) 27.523 1.489 ( 0.000 -17.394 10.687) 20.415 1.522 ( 0.000 -5.656 24.713) 25.352 1.974 ( 0.000 5.398 33.705) 34.135 2.054 ( 0.000 0.589 25.743) 25.750 2.293 ( 0.000 1.759 10.040) 10.193 2.404 ( 0.000 -8.175 6.460) 10.419 2.770 ( 0.000 3.202 1.727) 3.639 2.852 ( 0.000 -3.190 8.555) 9.130 2.944 ( 0.000 6.594 -5.188) 8.391 2.983 ( 0.000 -0.061 -15.462) 15.462 3.039 ( 0.000 3.801 -13.491) 14.017 3.122 ( 0.000 -2.570 -8.793) 9.161 3.130 ( 0.000 3.698 -0.796) 3.783 3.268 ( 0.000 -4.552 1.278) 4.728 3.350 ( 0.000 7.553 -5.023) 9.071 3.528 ( 0.000 -6.497 -5.526) 8.529 3.561 ( 0.000 -0.035 7.157) 7.157 3.603 ( 0.000 -2.157 -3.644) 4.235 3.728 ( 0.000 -0.201 -7.017) 7.020 3.788 ( 0.000 -1.519 -8.406) 8.542 3.916 ( 0.000 -0.535 -7.483) 7.502 3.961 ( 0.000 -3.573 -1.742) 3.975 4.090 ( 0.000 0.700 -0.257) 0.746 4.092 ( 0.000 0.901 0.519) 1.040 4.213 ( 0.000 2.007 -3.427) 3.971 4.235 ( 0.000 -0.331 -3.037) 3.055 4.425 ( 0.000 8.072 -0.642) 8.097 4.603 ( 0.000 -6.212 -2.203) 6.591 4.731 ( 0.000 0.485 -4.629) 4.654 4.743 ( 0.000 -0.654 -7.455) 7.483 5.207 ( 0.000 4.623 -6.128) 7.676 5.323 ( 0.000 -4.847 -4.344) 6.509 5.459 ( 0.000 1.116 1.242) 1.670 5.490 ( 0.000 -1.424 0.107) 1.428 5.737 ( 0.000 3.244 -13.401) 13.788 5.784 ( 0.000 3.617 -6.596) 7.523 5.826 ( 0.000 -3.954 -11.749) 12.397 5.860 ( 0.000 -2.581 -8.333) 8.723 6.400 ( 0.000 2.539 5.702) 6.241 6.426 ( 0.000 0.305 3.288) 3.302 6.430 ( 0.000 -0.017 2.829) 2.829 6.461 ( 0.000 -2.443 5.644) 6.150 6.567 ( 0.000 0.112 -2.246) 2.249 6.570 ( 0.000 -0.104 -2.058) 2.060 6.683 ( 0.000 1.626 0.313) 1.656 6.722 ( 0.000 -1.598 1.415) 2.135 6.867 ( 0.000 1.006 3.835) 3.965 6.889 ( 0.000 -0.820 2.835) 2.951 6.985 ( 0.000 -0.697 3.968) 4.029 7.014 ( 0.000 -2.064 3.309) 3.900 7.094 ( 0.000 0.533 -0.293) 0.608 7.109 ( 0.000 -0.680 -1.020) 1.226 7.266 ( 0.000 0.028 -0.691) 0.691 7.276 ( 0.000 -1.084 -1.834) 2.131 7.435 ( 0.000 4.704 0.303) 4.714 7.477 ( 0.000 0.188 -2.277) 2.285 7.530 ( 0.000 0.213 -3.090) 3.097 7.549 ( 0.000 -1.349 -2.919) 3.215 7.690 ( 0.000 2.840 -1.261) 3.108 7.709 ( 0.000 4.324 -6.235) 7.588 7.753 ( 0.000 -1.917 -2.529) 3.174 7.814 ( 0.000 -2.676 -5.963) 6.536 7.882 ( 0.000 1.165 -1.025) 1.552 7.924 ( 0.000 -2.874 -3.180) 4.287 7.984 ( 0.000 1.346 2.742) 3.055 8.035 ( 0.000 -2.648 5.841) 6.413 8.293 ( 0.000 1.052 -0.755) 1.295 8.340 ( 0.000 -2.438 -0.269) 2.453 8.410 ( 0.000 1.955 -3.519) 4.025 8.416 ( 0.000 0.764 -2.018) 2.158 8.599 ( 0.000 1.674 3.753) 4.109 8.635 ( 0.000 -1.232 3.958) 4.146 8.664 ( 0.000 2.225 2.312) 3.209 8.698 ( 0.000 -0.621 1.872) 1.972 8.801 ( 0.000 2.649 -0.684) 2.735 8.896 ( 0.000 -4.166 -1.227) 4.342 8.906 ( 0.000 0.327 -1.595) 1.628 8.914 ( 0.000 -0.318 -1.624) 1.655 9.077 ( 0.000 -0.011 4.269) 4.269 9.082 ( 0.000 -0.360 5.183) 5.195 9.117 ( 0.000 0.232 3.886) 3.893 9.119 ( 0.000 0.006 3.860) 3.860 9.281 ( 0.000 -0.169 0.523) 0.549 9.301 ( 0.000 -1.700 -0.246) 1.718 9.387 ( 0.000 -0.050 0.371) 0.375 9.390 ( 0.000 -0.641 -0.136) 0.655 9.577 ( 0.000 0.303 4.779) 4.789 9.583 ( 0.000 -0.179 4.638) 4.642 9.585 ( 0.000 0.733 5.387) 5.436 9.604 ( 0.000 -0.740 5.552) 5.601 10.256 ( 0.000 1.159 -1.105) 1.602 10.273 ( 0.000 0.729 0.771) 1.061 10.283 ( 0.000 0.206 0.007) 0.206 10.316 ( 0.000 -1.459 0.675) 1.607 10.574 ( 0.000 0.098 1.210) 1.214 10.579 ( 0.000 -0.297 0.480) 0.564 10.770 ( 0.000 2.111 -2.921) 3.604 10.813 ( 0.000 -1.428 -3.795) 4.054 11.254 ( 0.000 0.271 -5.148) 5.155 11.261 ( 0.000 -0.277 -5.412) 5.419 11.405 ( 0.000 2.288 -9.422) 9.696 11.458 ( 0.000 -1.926 -10.486) 10.661 14.091 ( 0.000 0.227 -0.328) 0.399 14.095 ( 0.000 -0.085 -0.490) 0.498 14.117 ( 0.000 0.077 -0.388) 0.395 14.122 ( 0.000 -0.233 -0.460) 0.516 14.656 ( 0.000 0.619 -0.861) 1.061 14.675 ( 0.000 -0.966 -1.099) 1.463 14.725 ( 0.000 1.003 -1.400) 1.722 14.744 ( 0.000 -0.572 -1.759) 1.850 18.089 ( 0.000 1.472 5.911) 6.091 18.128 ( 0.000 -1.600 5.893) 6.107 18.539 ( 0.000 0.430 -6.316) 6.331 18.549 ( 0.000 -0.382 -5.708) 5.721 20.577 ( 0.000 6.842 14.886) 16.383 20.777 ( 0.000 -9.475 10.582) 14.204 21.277 ( 0.000 3.041 -9.301) 9.785 21.338 ( 0.000 -2.062 -8.783) 9.021 ======================= Grid point 50 (22/32) ======================= q-point: ( 0.17 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 4.578 12.189 19.779) 23.680 1.487 ( 0.427 -15.817 10.484) 18.981 1.641 ( 15.122 6.340 23.973) 29.045 1.794 ( 15.076 -5.405 21.538) 26.839 2.157 ( 6.017 2.431 14.517) 15.901 2.173 ( 10.378 0.318 19.257) 21.877 2.387 ( 17.648 3.358 16.553) 24.428 2.499 ( 15.271 -5.053 10.900) 19.430 2.839 ( -0.909 2.833 9.306) 9.770 2.855 ( -3.598 1.578 5.356) 6.643 2.987 ( 5.851 2.229 -7.889) 10.071 3.028 ( 3.020 -0.319 -13.246) 13.589 3.065 ( 2.713 0.893 -9.855) 10.261 3.101 ( 4.938 -0.376 -6.695) 8.327 3.165 ( 3.042 1.951 -4.225) 5.560 3.331 ( 4.306 -7.965 -1.901) 9.252 3.388 ( 4.420 5.968 -2.252) 7.761 3.513 ( 0.375 -4.846 -2.286) 5.371 3.626 ( 0.471 3.330 -9.005) 9.613 3.638 ( 6.508 1.673 4.049) 7.846 3.740 ( 0.140 -1.772 -7.840) 8.039 3.772 ( 1.243 -2.823 -0.555) 3.134 3.911 ( -0.584 1.232 -6.660) 6.798 3.969 ( 0.629 -3.404 -4.087) 5.356 4.116 ( 4.051 1.164 0.880) 4.306 4.135 ( 4.968 -0.527 -0.240) 5.002 4.240 ( 4.255 1.656 -3.265) 5.613 4.263 ( 3.814 -0.373 -3.315) 5.067 4.563 ( 11.819 4.629 -0.699) 12.713 4.679 ( 6.195 -4.671 -2.216) 8.068 4.785 ( 5.480 0.570 -4.016) 6.818 4.796 ( 4.549 -0.491 -6.464) 7.919 5.211 ( 0.414 4.368 -6.427) 7.782 5.320 ( -0.522 -4.664 -4.490) 6.495 5.457 ( -0.297 0.757 1.072) 1.345 5.468 ( -1.864 -0.029 -0.634) 1.969 5.755 ( 1.852 2.429 -14.136) 14.463 5.824 ( 0.782 -2.048 -11.702) 11.906 5.842 ( 3.356 2.341 -9.573) 10.411 5.920 ( 4.152 -2.780 -9.508) 10.741 6.389 ( -3.338 0.222 3.095) 4.557 6.393 ( -3.831 0.029 2.174) 4.405 6.433 ( 1.149 2.225 5.038) 5.626 6.477 ( -1.046 -1.220 3.987) 4.299 6.502 ( -5.412 0.401 -1.308) 5.582 6.516 ( -2.839 -0.801 0.734) 3.039 6.699 ( 1.527 1.484 1.374) 2.535 6.737 ( 1.456 -1.510 2.093) 2.963 6.858 ( -0.897 1.618 4.232) 4.619 6.885 ( -0.554 -0.585 2.914) 3.023 6.961 ( -1.926 -0.751 4.780) 5.208 6.983 ( -3.065 -1.986 3.850) 5.307 7.059 ( -3.118 0.052 0.089) 3.120 7.074 ( -2.025 -1.298 0.460) 2.449 7.262 ( 0.030 0.120 -0.547) 0.561 7.281 ( 0.712 -1.686 -1.774) 2.548 7.442 ( 0.292 3.607 0.269) 3.629 7.456 ( -2.727 0.762 -0.953) 2.988 7.500 ( -4.025 -0.385 -2.060) 4.538 7.521 ( -2.087 -0.691 -2.610) 3.413 7.637 ( -5.024 2.615 -0.743) 5.713 7.681 ( -4.485 0.156 -1.940) 4.889 7.704 ( -3.872 0.656 -6.408) 7.515 7.739 ( -5.572 -0.664 -5.538) 7.884 7.797 ( -5.415 2.773 -2.825) 6.707 7.894 ( -2.261 -4.820 -2.475) 5.871 8.007 ( 1.891 0.995 1.563) 2.648 8.044 ( 1.321 -2.144 3.937) 4.673 8.256 ( -3.876 1.788 -2.091) 4.754 8.304 ( -2.697 -1.781 0.080) 3.233 8.400 ( -1.366 2.026 -2.243) 3.317 8.416 ( 0.330 0.378 -2.342) 2.396 8.560 ( -2.436 1.633 2.183) 3.656 8.584 ( -3.209 2.292 1.221) 4.128 8.604 ( -2.535 -0.720 2.589) 3.694 8.659 ( -2.103 -2.126 -0.020) 2.990 8.882 ( 3.549 0.818 3.063) 4.759 8.921 ( 0.312 -1.280 2.868) 3.156 8.935 ( 1.796 -0.462 1.486) 2.376 8.947 ( 1.642 -0.756 1.825) 2.568 9.068 ( -0.650 1.040 3.322) 3.541 9.096 ( 0.992 -1.187 2.160) 2.657 9.147 ( 2.727 0.247 1.567) 3.155 9.151 ( 2.702 -0.102 1.873) 3.289 9.255 ( -2.431 -0.675 0.627) 2.600 9.267 ( -3.449 -1.744 1.050) 4.005 9.346 ( -2.617 0.765 0.206) 2.735 9.354 ( -2.707 0.119 0.445) 2.746 9.555 ( -1.984 0.306 6.259) 6.573 9.562 ( -1.722 -0.234 6.040) 6.286 9.583 ( -0.041 0.611 5.294) 5.329 9.598 ( -0.529 -0.583 6.002) 6.053 10.196 ( -6.105 1.335 1.787) 6.500 10.222 ( -4.706 -0.373 0.259) 4.728 10.252 ( -2.998 0.176 -0.175) 3.009 10.268 ( -1.534 -0.662 -0.829) 1.865 10.609 ( 2.855 0.731 -0.363) 2.970 10.629 ( 3.514 -0.801 -1.017) 3.745 10.763 ( -0.563 2.112 -3.083) 3.779 10.809 ( -0.418 -1.559 -3.974) 4.289 11.280 ( 2.258 0.313 -5.537) 5.988 11.288 ( 2.354 -0.318 -5.791) 6.259 11.399 ( -0.465 1.949 -8.824) 9.049 11.446 ( -1.039 -1.749 -9.782) 9.992 14.099 ( 0.687 0.124 -0.300) 0.760 14.101 ( 0.550 -0.025 -0.400) 0.680 14.124 ( 0.608 0.066 -0.292) 0.678 14.128 ( 0.514 -0.167 -0.374) 0.657 14.665 ( 0.722 0.474 -1.284) 1.547 14.681 ( 0.457 -0.831 -1.385) 1.679 14.729 ( 0.305 0.887 -1.437) 1.716 14.745 ( 0.089 -0.492 -1.748) 1.818 18.253 ( 15.349 1.506 6.723) 16.824 18.292 ( 15.435 -1.629 6.726) 16.915 18.827 ( 24.273 0.991 -9.660) 26.143 18.854 ( 26.151 -1.208 -12.799) 29.140 20.441 ( -12.424 6.304 14.083) 19.809 20.623 ( -13.969 -8.395 9.989) 19.115 21.167 ( -10.384 2.328 -10.320) 14.823 21.214 ( -11.799 -1.568 -9.518) 15.240 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 9.260 6.113 19.243) 22.213 1.506 ( 1.145 -11.783 13.888) 18.249 1.861 ( 6.905 6.210 19.629) 21.715 2.018 ( 3.668 -5.916 18.868) 20.111 2.129 ( 0.011 6.546 10.296) 12.201 2.206 ( 1.763 -0.383 11.726) 11.864 2.635 ( -12.585 0.278 9.237) 15.614 2.667 ( -12.381 -2.218 10.705) 16.517 2.932 ( 17.716 0.880 5.366) 18.532 2.950 ( 15.416 -0.016 -2.669) 15.645 3.062 ( 3.612 1.269 -12.988) 13.541 3.112 ( 4.131 -1.667 -16.138) 16.742 3.188 ( 6.262 2.844 -0.605) 6.904 3.230 ( 2.895 0.674 -4.330) 5.252 3.315 ( 7.239 -0.372 -4.779) 8.682 3.365 ( -0.057 -2.819 -8.017) 8.498 3.467 ( 3.332 4.110 -1.611) 5.531 3.577 ( 7.721 -4.522 -1.743) 9.116 3.697 ( 6.371 2.060 -0.160) 6.697 3.743 ( 3.183 -1.292 0.541) 3.478 3.761 ( -0.415 0.866 2.167) 2.370 3.796 ( 0.325 -1.371 2.767) 3.105 3.873 ( -3.016 3.601 -2.086) 5.139 3.950 ( -3.003 -2.832 -3.052) 5.134 4.388 ( 19.064 0.037 -2.756) 19.262 4.410 ( 19.828 -1.573 -2.701) 20.073 4.441 ( 18.558 1.065 -0.724) 18.602 4.464 ( 19.815 -0.728 -0.080) 19.829 4.771 ( 2.457 -0.460 -3.610) 4.391 4.783 ( 3.806 -1.754 -3.575) 5.509 4.936 ( 10.784 2.343 -1.464) 11.132 4.963 ( 9.132 -0.304 -1.178) 9.213 5.223 ( 0.338 1.443 -4.449) 4.689 5.266 ( -5.009 -1.888 -1.322) 5.514 5.441 ( -0.776 0.653 -2.210) 2.432 5.446 ( -0.790 0.480 -1.893) 2.107 5.811 ( 3.287 0.840 -14.826) 15.209 5.837 ( 1.512 -1.215 -13.641) 13.778 5.894 ( 0.232 2.071 -12.559) 12.731 5.940 ( -3.198 -1.586 -12.982) 13.464 6.224 ( -15.810 0.347 -1.347) 15.871 6.233 ( -14.460 -0.382 -1.179) 14.513 6.251 ( -11.736 0.470 1.079) 11.795 6.258 ( -11.198 0.097 1.185) 11.261 6.577 ( 5.694 0.526 5.585) 7.993 6.595 ( 7.893 -1.209 5.821) 9.882 6.738 ( 1.675 1.423 4.333) 4.858 6.765 ( 0.479 -0.525 4.888) 4.940 6.835 ( -1.143 2.679 4.793) 5.608 6.851 ( -2.912 2.263 3.379) 5.002 6.911 ( -2.594 -2.638 5.193) 6.376 6.929 ( -1.378 -2.382 4.979) 5.689 7.028 ( 0.900 0.834 1.756) 2.142 7.065 ( 1.948 -3.116 0.635) 3.729 7.276 ( -0.963 1.021 -0.600) 1.526 7.294 ( -0.366 0.456 0.164) 0.607 7.311 ( -10.050 0.055 0.282) 10.054 7.362 ( -2.988 -3.823 0.593) 4.888 7.463 ( 1.070 2.970 0.444) 3.187 7.493 ( 0.126 0.108 -1.459) 1.469 7.545 ( -2.876 1.350 -2.243) 3.889 7.576 ( -3.360 -1.066 -2.717) 4.450 7.630 ( -2.562 1.656 -6.744) 7.402 7.661 ( -1.618 -0.780 -6.962) 7.190 7.728 ( -2.616 2.381 -8.285) 9.008 7.828 ( -4.625 -5.961 -3.441) 8.292 8.032 ( 0.403 3.123 1.420) 3.454 8.097 ( 3.360 -2.188 3.798) 5.523 8.149 ( -5.355 6.016 -1.465) 8.186 8.254 ( -2.457 -3.203 0.864) 4.128 8.360 ( -1.820 2.359 1.258) 3.234 8.409 ( -1.648 -1.581 0.073) 2.285 8.531 ( -0.363 1.502 1.106) 1.900 8.558 ( -0.599 1.616 0.899) 1.944 8.580 ( 1.106 -0.602 1.325) 1.828 8.646 ( 0.313 -3.638 -1.333) 3.887 8.874 ( -4.030 -0.528 5.293) 6.673 8.876 ( -2.829 -0.656 5.394) 6.126 8.929 ( -2.188 1.264 3.709) 4.488 8.949 ( -1.615 -0.379 4.006) 4.335 9.070 ( 1.655 1.298 3.756) 4.305 9.113 ( 0.775 -2.056 2.793) 3.554 9.183 ( -1.300 0.549 -0.118) 1.416 9.193 ( 0.372 -0.282 -0.633) 0.787 9.228 ( 0.827 -0.174 0.323) 0.905 9.231 ( 0.906 -0.389 0.460) 1.088 9.296 ( -2.168 0.481 -0.069) 2.222 9.298 ( -2.055 0.320 0.207) 2.090 9.528 ( -0.070 0.315 7.230) 7.238 9.538 ( -0.101 -0.450 7.191) 7.206 9.578 ( -0.547 0.172 5.860) 5.888 9.582 ( -1.100 -0.127 6.416) 6.511 10.088 ( -3.293 1.315 0.534) 3.585 10.122 ( -3.712 -1.459 -0.308) 4.001 10.195 ( -2.702 1.269 -0.930) 3.126 10.220 ( -2.870 -0.843 -1.289) 3.257 10.669 ( 2.749 1.274 -2.030) 3.648 10.701 ( 3.292 -1.232 -2.723) 4.446 10.748 ( -1.018 2.018 -3.327) 4.022 10.794 ( -1.109 -1.686 -4.154) 4.618 11.332 ( 2.378 0.444 -6.143) 6.603 11.343 ( 2.634 -0.460 -6.347) 6.887 11.389 ( -0.570 1.293 -7.691) 7.820 11.421 ( -1.301 -1.262 -8.326) 8.521 14.113 ( 0.581 0.049 -0.195) 0.615 14.114 ( 0.562 -0.008 -0.187) 0.593 14.138 ( 0.599 0.030 -0.137) 0.615 14.139 ( 0.515 -0.056 -0.182) 0.549 14.681 ( 0.694 0.256 -1.767) 1.915 14.690 ( 0.320 -0.489 -1.816) 1.907 14.736 ( 0.364 0.532 -1.496) 1.629 14.746 ( -0.043 -0.287 -1.689) 1.714 18.682 ( 24.996 1.608 8.264) 26.376 18.724 ( 25.189 -1.773 8.362) 26.600 19.345 ( 17.822 0.796 -8.958) 19.963 19.364 ( 15.504 -0.673 -10.347) 18.652 20.163 ( -8.316 5.414 7.017) 12.153 20.314 ( -10.059 -6.605 1.867) 12.178 20.867 ( -18.732 0.297 -13.084) 22.851 20.870 ( -20.646 -0.017 -11.597) 23.681 ======================= Grid point 52 (24/32) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -6.020 -4.129 18.436) 19.829 1.474 ( 6.020 -4.129 18.436) 19.829 1.930 ( -2.940 6.175 10.653) 12.659 1.930 ( 2.940 6.175 10.653) 12.659 2.352 ( -10.948 -1.208 12.973) 17.018 2.352 ( 10.948 -1.208 12.973) 17.018 2.375 ( -11.312 -1.483 14.732) 18.633 2.375 ( 11.312 -1.483 14.732) 18.633 3.088 ( -0.566 -1.190 -2.547) 2.867 3.088 ( 0.566 -1.190 -2.547) 2.867 3.150 ( -3.220 0.204 -14.930) 15.274 3.150 ( 3.220 0.204 -14.930) 15.274 3.258 ( -1.706 -0.038 -14.991) 15.087 3.258 ( 1.706 -0.038 -14.991) 15.087 3.317 ( -2.317 1.746 -1.695) 3.360 3.317 ( 2.317 1.746 -1.695) 3.360 3.662 ( -7.615 2.020 0.002) 7.878 3.662 ( 7.615 2.020 0.002) 7.878 3.732 ( -3.299 0.221 1.446) 3.609 3.732 ( 3.299 0.221 1.446) 3.609 3.812 ( -2.151 -1.030 4.122) 4.763 3.812 ( 2.151 -1.030 4.122) 4.763 3.847 ( -5.702 -1.635 1.029) 6.021 3.847 ( 5.702 -1.635 1.029) 6.021 4.674 ( -8.624 0.953 -4.567) 9.805 4.674 ( 8.624 0.953 -4.567) 9.805 4.702 ( -8.881 -1.076 -2.237) 9.221 4.702 ( 8.881 -1.076 -2.237) 9.221 4.950 ( -2.320 -1.862 1.076) 3.163 4.950 ( 2.320 -1.862 1.076) 3.163 5.050 ( -0.279 0.414 -0.345) 0.607 5.050 ( 0.279 0.414 -0.345) 0.607 5.170 ( -2.905 0.776 -1.239) 3.252 5.170 ( 2.905 0.776 -1.239) 3.252 5.390 ( -0.572 0.204 -0.716) 0.939 5.390 ( 0.572 0.204 -0.716) 0.939 5.858 ( -1.179 0.458 -14.333) 14.388 5.858 ( 1.179 0.458 -14.333) 14.388 5.887 ( -0.774 0.198 -13.969) 13.992 5.887 ( 0.774 0.198 -13.969) 13.992 6.029 ( -3.599 0.680 -2.293) 4.322 6.029 ( 3.599 0.680 -2.293) 4.322 6.064 ( -2.209 -0.793 0.356) 2.373 6.064 ( 2.209 -0.793 0.356) 2.373 6.689 ( -2.855 -0.029 2.475) 3.779 6.689 ( 2.855 -0.029 2.475) 3.779 6.749 ( -1.492 0.604 8.332) 8.486 6.749 ( 1.492 0.604 8.332) 8.486 6.815 ( -0.798 2.806 4.024) 4.970 6.815 ( 0.798 2.806 4.024) 4.970 6.896 ( -1.257 -3.497 4.872) 6.127 6.896 ( 1.257 -3.497 4.872) 6.127 7.088 ( -3.088 -0.477 1.671) 3.544 7.088 ( 3.088 -0.477 1.671) 3.544 7.184 ( -1.736 0.410 0.327) 1.814 7.184 ( 1.736 0.410 0.327) 1.814 7.341 ( -2.001 -0.227 0.212) 2.025 7.341 ( 2.001 -0.227 0.212) 2.025 7.495 ( -1.675 1.158 -1.895) 2.782 7.495 ( 1.675 1.158 -1.895) 2.782 7.536 ( -1.595 0.179 -0.801) 1.794 7.536 ( 1.595 0.179 -0.801) 1.794 7.655 ( -3.925 -0.180 -9.255) 10.055 7.655 ( 3.925 -0.180 -9.255) 10.055 7.698 ( -5.698 -3.080 -7.306) 9.764 7.698 ( 5.698 -3.080 -7.306) 9.764 8.054 ( -2.633 5.709 1.757) 6.528 8.054 ( 2.633 5.709 1.757) 6.528 8.185 ( -4.148 -2.236 3.464) 5.848 8.185 ( 4.148 -2.236 3.464) 5.848 8.361 ( -2.004 -0.869 2.723) 3.491 8.361 ( 2.004 -0.869 2.723) 3.491 8.540 ( -1.036 0.378 1.302) 1.706 8.540 ( 1.036 0.378 1.302) 1.706 8.620 ( -2.260 -1.294 1.511) 3.011 8.620 ( 2.260 -1.294 1.511) 3.011 8.852 ( -0.200 -0.205 2.523) 2.540 8.852 ( 0.200 -0.205 2.523) 2.540 8.897 ( -1.498 0.605 3.357) 3.726 8.897 ( 1.498 0.605 3.357) 3.726 9.116 ( -2.395 0.696 4.394) 5.053 9.116 ( 2.395 0.696 4.394) 5.053 9.159 ( -2.095 -0.767 0.656) 2.325 9.159 ( 2.095 -0.767 0.656) 2.325 9.246 ( -0.155 0.051 -0.652) 0.672 9.246 ( 0.155 0.051 -0.652) 0.672 9.280 ( -0.134 0.053 0.342) 0.371 9.280 ( 0.134 0.053 0.342) 0.371 9.545 ( -0.724 -0.138 6.158) 6.202 9.545 ( 0.724 -0.138 6.158) 6.202 9.561 ( -0.398 0.041 6.849) 6.860 9.561 ( 0.398 0.041 6.849) 6.860 10.072 ( -1.275 0.244 -1.275) 1.819 10.072 ( 1.275 0.244 -1.275) 1.819 10.172 ( -1.031 -0.130 -0.834) 1.332 10.172 ( 1.031 -0.130 -0.834) 1.332 10.718 ( -1.927 1.723 -3.016) 3.972 10.718 ( 1.927 1.723 -3.016) 3.972 10.759 ( -2.309 -1.563 -3.795) 4.709 10.759 ( 2.309 -1.563 -3.795) 4.709 11.370 ( -1.260 0.700 -6.791) 6.942 11.370 ( 1.260 0.700 -6.791) 6.942 11.390 ( -1.769 -0.714 -7.062) 7.315 11.390 ( 1.769 -0.714 -7.062) 7.315 14.120 ( -0.034 0.012 -0.102) 0.108 14.120 ( 0.034 0.012 -0.102) 0.108 14.145 ( -0.026 -0.003 -0.075) 0.080 14.145 ( 0.026 -0.003 -0.075) 0.080 14.691 ( -0.237 -0.055 -1.958) 1.973 14.691 ( 0.237 -0.055 -1.958) 1.973 14.743 ( -0.261 0.060 -1.583) 1.606 14.743 ( 0.261 0.060 -1.583) 1.606 19.187 ( -11.671 0.026 7.312) 13.772 19.187 ( 11.671 0.026 7.312) 13.772 19.272 ( -11.106 0.006 7.605) 13.460 19.272 ( 11.106 0.006 7.605) 13.460 20.386 ( -23.675 2.702 -11.153) 26.310 20.386 ( 23.675 2.702 -11.153) 26.310 20.458 ( -19.287 -3.009 -14.865) 24.536 20.458 ( 19.287 -3.009 -14.865) 24.536 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 0.000 30.779) 30.779 1.866 ( 0.000 0.000 26.126) 26.126 1.983 ( 0.000 0.000 14.787) 14.787 2.114 ( 0.000 0.000 22.423) 22.423 2.137 ( 0.000 0.000 -14.961) 14.961 2.341 ( 0.000 0.000 -2.373) 2.373 2.384 ( 0.000 0.000 -21.156) 21.156 2.544 ( 0.000 0.000 9.418) 9.418 2.700 ( 0.000 0.000 -23.586) 23.586 2.731 ( 0.000 0.000 -4.273) 4.273 2.799 ( 0.000 0.000 8.838) 8.838 2.825 ( 0.000 0.000 7.810) 7.810 2.859 ( 0.000 0.000 15.564) 15.564 3.014 ( 0.000 0.000 -9.013) 9.013 3.042 ( 0.000 0.000 -5.794) 5.794 3.232 ( 0.000 0.000 -17.395) 17.395 3.284 ( 0.000 0.000 6.721) 6.721 3.423 ( 0.000 0.000 5.920) 5.920 3.493 ( 0.000 0.000 -7.880) 7.880 3.580 ( 0.000 0.000 -11.091) 11.091 3.782 ( 0.000 0.000 10.973) 10.973 3.825 ( 0.000 0.000 -0.135) 0.135 3.828 ( 0.000 0.000 0.103) 0.103 3.955 ( 0.000 0.000 -3.933) 3.933 4.073 ( 0.000 0.000 0.332) 0.332 4.101 ( 0.000 0.000 -2.390) 2.390 4.136 ( 0.000 0.000 3.825) 3.825 4.198 ( 0.000 0.000 -1.848) 1.848 4.395 ( 0.000 0.000 6.495) 6.495 4.578 ( 0.000 0.000 -8.915) 8.915 4.668 ( 0.000 0.000 0.899) 0.899 4.686 ( 0.000 0.000 -0.860) 0.860 5.094 ( 0.000 0.000 4.304) 4.304 5.334 ( 0.000 0.000 -15.677) 15.677 5.383 ( 0.000 0.000 3.466) 3.466 5.473 ( 0.000 0.000 0.197) 0.197 5.570 ( 0.000 0.000 3.886) 3.886 5.593 ( 0.000 0.000 -5.155) 5.155 5.604 ( 0.000 0.000 -10.450) 10.450 5.702 ( 0.000 0.000 -7.852) 7.852 6.463 ( 0.000 0.000 1.216) 1.216 6.480 ( 0.000 0.000 2.251) 2.251 6.497 ( 0.000 0.000 5.756) 5.756 6.506 ( 0.000 0.000 -2.846) 2.846 6.529 ( 0.000 0.000 -2.018) 2.018 6.609 ( 0.000 0.000 -4.132) 4.132 6.623 ( 0.000 0.000 5.701) 5.701 6.722 ( 0.000 0.000 -3.155) 3.155 6.924 ( 0.000 0.000 1.679) 1.679 6.930 ( 0.000 0.000 0.765) 0.765 7.111 ( 0.000 0.000 2.228) 2.228 7.123 ( 0.000 0.000 1.196) 1.196 7.130 ( 0.000 0.000 4.613) 4.613 7.139 ( 0.000 0.000 4.090) 4.090 7.224 ( 0.000 0.000 -3.306) 3.306 7.234 ( 0.000 0.000 -4.320) 4.320 7.397 ( 0.000 0.000 1.679) 1.679 7.438 ( 0.000 0.000 -3.186) 3.186 7.462 ( 0.000 0.000 1.424) 1.424 7.517 ( 0.000 0.000 -0.042) 0.042 7.528 ( 0.000 0.000 -4.523) 4.523 7.567 ( 0.000 0.000 -3.973) 3.973 7.744 ( 0.000 0.000 -0.508) 0.508 7.760 ( 0.000 0.000 -1.942) 1.942 7.925 ( 0.000 0.000 4.586) 4.586 7.965 ( 0.000 0.000 0.692) 0.692 8.025 ( 0.000 0.000 3.489) 3.489 8.168 ( 0.000 0.000 -8.912) 8.912 8.212 ( 0.000 0.000 6.229) 6.229 8.329 ( 0.000 0.000 -4.311) 4.311 8.341 ( 0.000 0.000 1.492) 1.492 8.368 ( 0.000 0.000 -1.107) 1.107 8.640 ( 0.000 0.000 2.081) 2.081 8.661 ( 0.000 0.000 0.160) 0.160 8.739 ( 0.000 0.000 3.903) 3.903 8.749 ( 0.000 0.000 2.579) 2.579 8.783 ( 0.000 0.000 1.611) 1.611 8.829 ( 0.000 0.000 -3.798) 3.798 8.845 ( 0.000 0.000 -5.301) 5.301 8.845 ( 0.000 0.000 -3.727) 3.727 9.189 ( 0.000 0.000 3.444) 3.444 9.192 ( 0.000 0.000 4.319) 4.319 9.209 ( 0.000 0.000 2.648) 2.648 9.214 ( 0.000 0.000 3.167) 3.167 9.292 ( 0.000 0.000 0.133) 0.133 9.304 ( 0.000 0.000 -0.051) 0.051 9.343 ( 0.000 0.000 -3.629) 3.629 9.351 ( 0.000 0.000 -3.008) 3.008 9.687 ( 0.000 0.000 4.539) 4.539 9.695 ( 0.000 0.000 3.895) 3.895 9.703 ( 0.000 0.000 4.978) 4.978 9.728 ( 0.000 0.000 3.239) 3.239 10.216 ( 0.000 0.000 -0.414) 0.414 10.241 ( 0.000 0.000 -2.180) 2.180 10.286 ( 0.000 0.000 0.306) 0.306 10.311 ( 0.000 0.000 -1.888) 1.888 10.621 ( 0.000 0.000 3.043) 3.043 10.641 ( 0.000 0.000 4.460) 4.460 10.688 ( 0.000 0.000 -2.847) 2.847 10.740 ( 0.000 0.000 -4.427) 4.427 11.177 ( 0.000 0.000 -1.780) 1.780 11.183 ( 0.000 0.000 -0.266) 0.266 11.215 ( 0.000 0.000 -5.372) 5.372 11.268 ( 0.000 0.000 -7.985) 7.985 14.083 ( 0.000 0.000 -0.095) 0.095 14.085 ( 0.000 0.000 -0.317) 0.317 14.112 ( 0.000 0.000 -0.060) 0.060 14.115 ( 0.000 0.000 -0.349) 0.349 14.642 ( 0.000 0.000 0.173) 0.173 14.658 ( 0.000 0.000 -1.353) 1.353 14.702 ( 0.000 0.000 0.245) 0.245 14.717 ( 0.000 0.000 -1.172) 1.172 18.215 ( 0.000 0.000 7.351) 7.351 18.285 ( 0.000 0.000 6.607) 6.607 18.378 ( 0.000 0.000 -7.649) 7.649 18.425 ( 0.000 0.000 -6.426) 6.426 20.792 ( 0.000 0.000 12.176) 12.176 21.027 ( 0.000 0.000 -10.100) 10.100 21.044 ( 0.000 0.000 6.495) 6.495 21.193 ( 0.000 0.000 -7.502) 7.502 ======================= Grid point 64 (26/32) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 4.378 0.000 29.988) 30.306 1.965 ( -0.022 0.000 14.678) 14.678 2.034 ( 9.584 0.000 16.852) 19.387 2.142 ( 2.917 0.000 -8.068) 8.579 2.346 ( 14.874 0.000 9.749) 17.784 2.463 ( 8.612 0.000 2.642) 9.009 2.568 ( 11.314 0.000 -15.482) 19.175 2.597 ( 3.063 0.000 2.439) 3.916 2.696 ( -8.088 0.000 14.439) 16.549 2.780 ( 3.867 0.000 -12.354) 12.945 2.818 ( 4.795 0.000 -12.299) 13.201 2.902 ( 8.797 0.000 13.234) 15.891 2.938 ( 9.915 0.000 5.545) 11.360 3.016 ( -0.196 0.000 -8.791) 8.793 3.104 ( 0.905 0.000 -12.998) 13.030 3.198 ( 5.664 0.000 -12.184) 13.436 3.325 ( 4.612 0.000 7.662) 8.943 3.527 ( -3.733 0.000 -6.325) 7.344 3.531 ( 9.365 0.000 4.063) 10.209 3.584 ( 8.404 0.000 -4.427) 9.499 3.782 ( 1.844 0.000 5.984) 6.262 3.819 ( 0.229 0.000 1.067) 1.091 3.863 ( 1.592 0.000 3.810) 4.130 3.959 ( 0.038 0.000 -2.876) 2.876 4.127 ( 6.276 0.000 0.999) 6.355 4.156 ( 6.129 0.000 -1.682) 6.355 4.182 ( 6.340 0.000 2.125) 6.687 4.215 ( 3.392 0.000 -1.451) 3.689 4.537 ( 12.196 0.000 3.352) 12.648 4.657 ( 6.531 0.000 -6.825) 9.447 4.715 ( 2.578 0.000 0.417) 2.612 4.747 ( 6.921 0.000 -1.653) 7.116 5.088 ( 0.055 0.000 4.214) 4.215 5.320 ( -1.426 0.000 -14.237) 14.308 5.359 ( -1.177 0.000 2.224) 2.516 5.481 ( -0.005 0.000 -6.016) 6.016 5.498 ( -2.071 0.000 2.688) 3.393 5.612 ( 1.259 0.000 -7.192) 7.302 5.661 ( 1.117 0.000 -2.800) 3.014 5.748 ( 2.050 0.000 -8.150) 8.404 6.408 ( -5.602 0.000 0.456) 5.621 6.432 ( -6.784 0.000 -1.598) 6.970 6.437 ( -4.701 0.000 1.527) 4.943 6.465 ( -6.182 0.000 -1.179) 6.293 6.557 ( 4.794 0.000 4.868) 6.832 6.648 ( 2.568 0.000 5.504) 6.074 6.648 ( 3.634 0.000 -3.213) 4.851 6.738 ( 1.644 0.000 -2.685) 3.148 6.914 ( -1.145 0.000 1.882) 2.203 6.921 ( -1.118 0.000 0.791) 1.369 7.080 ( -2.814 0.000 2.698) 3.899 7.091 ( -1.635 0.000 1.789) 2.424 7.111 ( -1.255 0.000 5.088) 5.240 7.159 ( 1.049 0.000 3.596) 3.746 7.216 ( -0.301 0.000 -4.025) 4.036 7.248 ( 0.938 0.000 -4.089) 4.195 7.414 ( 1.377 0.000 0.921) 1.657 7.438 ( -0.073 0.000 -2.682) 2.683 7.453 ( -1.047 0.000 1.410) 1.756 7.488 ( -3.052 0.000 0.307) 3.068 7.516 ( -1.819 0.000 -3.951) 4.349 7.537 ( -2.544 0.000 -3.846) 4.612 7.660 ( -8.809 0.000 -0.970) 8.863 7.676 ( -6.222 0.000 -2.108) 6.570 7.823 ( -8.678 0.000 7.516) 11.481 7.964 ( -0.636 0.000 -1.789) 1.899 8.012 ( -0.595 0.000 1.352) 1.477 8.074 ( -7.372 0.000 -7.277) 10.359 8.199 ( -0.473 0.000 5.652) 5.672 8.309 ( -1.505 0.000 -4.240) 4.499 8.347 ( 0.671 0.000 1.714) 1.840 8.377 ( 1.030 0.000 -1.223) 1.599 8.573 ( -4.053 0.000 0.699) 4.112 8.576 ( -3.425 0.000 0.626) 3.482 8.662 ( -3.656 0.000 1.254) 3.865 8.678 ( -3.387 0.000 -0.376) 3.408 8.904 ( 7.116 0.000 0.493) 7.133 8.914 ( 5.138 0.000 -0.767) 5.195 8.945 ( 5.572 0.000 -1.279) 5.717 8.949 ( 5.665 0.000 -0.915) 5.739 9.148 ( -3.388 0.000 3.200) 4.660 9.173 ( -2.648 0.000 2.685) 3.771 9.175 ( -2.350 0.000 0.406) 2.385 9.201 ( -2.166 0.000 0.700) 2.276 9.289 ( -0.143 0.000 1.460) 1.467 9.301 ( -0.236 0.000 0.573) 0.620 9.319 ( -1.725 0.000 -1.024) 2.006 9.336 ( -1.313 0.000 -1.744) 2.183 9.689 ( 0.089 0.000 4.265) 4.266 9.689 ( -0.791 0.000 4.642) 4.709 9.695 ( -0.400 0.000 5.081) 5.097 9.723 ( -0.476 0.000 3.147) 3.183 10.189 ( -2.802 0.000 -0.916) 2.948 10.191 ( -4.495 0.000 -0.598) 4.534 10.259 ( -2.525 0.000 -0.496) 2.573 10.262 ( -4.172 0.000 -0.581) 4.212 10.624 ( 0.408 0.000 1.990) 2.032 10.646 ( 0.686 0.000 2.718) 2.803 10.678 ( -0.784 0.000 -2.788) 2.896 10.733 ( -0.592 0.000 -4.513) 4.552 11.195 ( 1.571 0.000 -1.936) 2.493 11.201 ( 1.640 0.000 -1.068) 1.957 11.224 ( 0.805 0.000 -4.847) 4.913 11.270 ( 0.209 0.000 -7.167) 7.170 14.092 ( 0.789 0.000 -0.153) 0.804 14.093 ( 0.674 0.000 -0.233) 0.713 14.120 ( 0.686 0.000 -0.077) 0.690 14.122 ( 0.594 0.000 -0.274) 0.655 14.645 ( 0.324 0.000 -0.011) 0.324 14.660 ( 0.116 0.000 -1.313) 1.318 14.705 ( 0.261 0.000 0.108) 0.283 14.718 ( 0.082 0.000 -1.122) 1.125 18.400 ( 17.172 0.000 8.722) 19.260 18.470 ( 17.250 0.000 7.713) 18.896 18.606 ( 20.528 0.000 -10.638) 23.121 18.639 ( 19.606 0.000 -8.128) 21.224 20.656 ( -12.811 0.000 12.308) 17.766 20.881 ( -15.180 0.000 7.198) 16.800 20.903 ( -11.780 0.000 -11.090) 16.179 21.047 ( -13.855 0.000 -8.307) 16.155 ======================= Grid point 65 (27/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 9.471 0.000 26.845) 28.467 2.016 ( 4.907 0.000 17.022) 17.715 2.153 ( 0.649 0.000 6.515) 6.547 2.189 ( -0.386 0.000 4.600) 4.616 2.488 ( -2.998 0.000 12.522) 12.876 2.519 ( 2.974 0.000 16.697) 16.960 2.621 ( 4.598 0.000 -4.935) 6.745 2.652 ( -2.542 0.000 -5.124) 5.720 2.710 ( 5.723 0.000 -15.040) 16.092 2.762 ( -4.041 0.000 -5.927) 7.173 2.899 ( -4.855 0.000 -18.838) 19.453 2.907 ( -3.813 0.000 -18.244) 18.638 3.047 ( 4.021 0.000 0.266) 4.030 3.073 ( 0.160 0.000 -5.027) 5.030 3.204 ( 9.004 0.000 6.558) 11.139 3.320 ( -1.838 0.000 -4.200) 4.585 3.502 ( 10.190 0.000 6.019) 11.835 3.581 ( 8.504 0.000 -0.832) 8.544 3.744 ( 9.096 0.000 2.214) 9.361 3.782 ( 5.510 0.000 0.663) 5.550 3.843 ( 2.211 0.000 3.585) 4.212 3.849 ( 3.063 0.000 0.553) 3.113 3.883 ( 1.128 0.000 5.705) 5.815 3.949 ( -0.965 0.000 0.421) 1.053 4.380 ( 15.874 0.000 2.823) 16.123 4.425 ( 16.307 0.000 1.465) 16.373 4.437 ( 23.752 0.000 -0.167) 23.753 4.474 ( 21.665 0.000 -1.610) 21.724 4.752 ( 3.348 0.000 0.978) 3.488 4.815 ( 5.987 0.000 2.430) 6.461 4.837 ( 14.655 0.000 -5.233) 15.562 4.910 ( 8.681 0.000 -3.668) 9.425 5.128 ( 3.576 0.000 1.638) 3.933 5.252 ( -5.682 0.000 -5.949) 8.226 5.368 ( 2.247 0.000 1.730) 2.836 5.465 ( -1.498 0.000 0.170) 1.507 5.524 ( 3.743 0.000 -7.785) 8.638 5.610 ( -1.853 0.000 -9.985) 10.156 5.631 ( -2.932 0.000 -3.738) 4.751 5.716 ( -5.282 0.000 -8.864) 10.319 6.203 ( -15.024 0.000 -0.279) 15.026 6.214 ( -13.205 0.000 -1.225) 13.261 6.256 ( -13.338 0.000 0.530) 13.349 6.264 ( -11.945 0.000 -0.109) 11.945 6.666 ( 4.371 0.000 3.635) 5.685 6.723 ( 2.591 0.000 -1.544) 3.016 6.750 ( 7.035 0.000 4.473) 8.336 6.798 ( 3.643 0.000 -0.201) 3.649 6.876 ( -2.193 0.000 1.755) 2.809 6.877 ( -2.346 0.000 1.447) 2.756 7.039 ( -1.037 0.000 2.987) 3.162 7.056 ( -1.686 0.000 2.044) 2.650 7.102 ( 0.967 0.000 5.886) 5.965 7.180 ( 0.882 0.000 3.491) 3.601 7.221 ( 0.585 0.000 -4.522) 4.560 7.258 ( -0.774 0.000 -3.429) 3.515 7.354 ( -8.045 0.000 3.394) 8.732 7.420 ( -5.513 0.000 -2.160) 5.921 7.430 ( -1.657 0.000 1.254) 2.078 7.434 ( -0.423 0.000 -2.388) 2.425 7.442 ( 0.873 0.000 -1.632) 1.851 7.494 ( -4.496 0.000 -2.520) 5.155 7.500 ( -2.520 0.000 -4.188) 4.888 7.532 ( -5.676 0.000 -5.605) 7.977 7.695 ( -1.518 0.000 7.840) 7.986 7.881 ( -6.567 0.000 -8.358) 10.629 7.981 ( -1.681 0.000 1.247) 2.093 7.993 ( -1.409 0.000 0.475) 1.487 8.216 ( 1.948 0.000 3.964) 4.417 8.284 ( -0.985 0.000 -2.168) 2.381 8.375 ( 2.043 0.000 2.097) 2.927 8.410 ( 1.508 0.000 -1.255) 1.961 8.530 ( -0.044 0.000 0.375) 0.377 8.537 ( -0.308 0.000 0.027) 0.309 8.626 ( 0.338 0.000 1.013) 1.068 8.652 ( 0.933 0.000 -1.547) 1.807 8.957 ( -1.606 0.000 1.828) 2.433 8.968 ( -3.470 0.000 1.424) 3.750 9.001 ( -1.792 0.000 3.518) 3.948 9.011 ( -1.112 0.000 1.914) 2.214 9.093 ( 0.199 0.000 1.279) 1.295 9.120 ( 0.510 0.000 -1.168) 1.274 9.138 ( -1.781 0.000 -2.461) 3.038 9.145 ( -0.407 0.000 -3.147) 3.173 9.288 ( -0.038 0.000 1.923) 1.924 9.292 ( -0.783 0.000 1.645) 1.821 9.295 ( -0.315 0.000 1.200) 1.240 9.309 ( -1.115 0.000 0.223) 1.137 9.676 ( -0.075 0.000 5.301) 5.302 9.690 ( -0.092 0.000 5.034) 5.035 9.690 ( 0.076 0.000 3.861) 3.862 9.709 ( -0.926 0.000 3.539) 3.658 10.088 ( -4.415 0.000 0.600) 4.455 10.108 ( -4.375 0.000 -1.511) 4.629 10.179 ( -3.061 0.000 0.337) 3.079 10.197 ( -3.015 0.000 -1.425) 3.335 10.637 ( 0.721 0.000 0.349) 0.801 10.663 ( -0.618 0.000 -2.237) 2.321 10.669 ( 1.396 0.000 -0.414) 1.456 10.719 ( -0.822 0.000 -4.141) 4.221 11.230 ( 1.557 0.000 -2.261) 2.745 11.241 ( 1.918 0.000 -2.569) 3.206 11.243 ( 0.851 0.000 -3.799) 3.893 11.275 ( 0.182 0.000 -5.433) 5.436 14.108 ( 0.710 0.000 -0.103) 0.718 14.109 ( 0.727 0.000 -0.168) 0.746 14.135 ( 0.678 0.000 -0.088) 0.684 14.136 ( 0.620 0.000 -0.138) 0.636 14.653 ( 0.396 0.000 -0.410) 0.570 14.661 ( 0.032 0.000 -1.152) 1.153 14.711 ( 0.336 0.000 -0.230) 0.407 14.719 ( 0.002 0.000 -0.946) 0.946 18.863 ( 25.766 0.000 10.471) 27.812 18.940 ( 26.442 0.000 9.354) 28.048 19.108 ( 24.380 0.000 -12.307) 27.311 19.143 ( 25.890 0.000 -9.556) 27.597 20.311 ( -18.216 0.000 11.007) 21.283 20.473 ( -22.086 0.000 6.728) 23.088 20.568 ( -19.712 0.000 -13.019) 23.624 20.652 ( -23.387 0.000 -9.599) 25.280 ======================= Grid point 66 (28/32) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -12.018 0.000 19.656) 23.039 1.986 ( 12.018 0.000 19.656) 23.039 2.137 ( -5.559 0.000 17.049) 17.932 2.137 ( 5.559 0.000 17.049) 17.932 2.547 ( -6.012 0.000 3.222) 6.821 2.547 ( 6.012 0.000 3.222) 6.821 2.635 ( -8.185 0.000 2.849) 8.666 2.635 ( 8.185 0.000 2.849) 8.666 2.719 ( -5.899 0.000 -17.055) 18.046 2.719 ( 5.899 0.000 -17.055) 18.046 2.838 ( -6.169 0.000 -19.910) 20.844 2.838 ( 6.169 0.000 -19.910) 20.844 3.082 ( -0.102 0.000 -1.409) 1.413 3.082 ( 0.102 0.000 -1.409) 1.413 3.289 ( -1.357 0.000 1.537) 2.051 3.289 ( 1.357 0.000 1.537) 2.051 3.641 ( -2.588 0.000 -0.098) 2.590 3.641 ( 2.588 0.000 -0.098) 2.590 3.827 ( -0.439 0.000 5.558) 5.575 3.827 ( 0.439 0.000 5.558) 5.575 3.875 ( -1.219 0.000 0.254) 1.245 3.875 ( 1.219 0.000 0.254) 1.245 3.920 ( -1.859 0.000 2.492) 3.109 3.920 ( 1.859 0.000 2.492) 3.109 4.642 ( -5.411 0.000 2.924) 6.151 4.642 ( 5.411 0.000 2.924) 6.151 4.711 ( -6.615 0.000 -0.214) 6.618 4.711 ( 6.615 0.000 -0.214) 6.618 4.995 ( -5.951 0.000 -1.375) 6.108 4.995 ( 5.951 0.000 -1.375) 6.108 5.013 ( -9.933 0.000 -2.244) 10.184 5.013 ( 9.933 0.000 -2.244) 10.184 5.127 ( -0.415 0.000 -0.002) 0.415 5.127 ( 0.415 0.000 -0.002) 0.415 5.400 ( -2.029 0.000 2.025) 2.867 5.400 ( 2.030 0.000 2.025) 2.867 5.578 ( -0.015 0.000 -8.054) 8.054 5.578 ( 0.015 0.000 -8.054) 8.054 5.626 ( -1.959 0.000 -9.178) 9.385 5.626 ( 1.959 0.000 -9.178) 9.385 5.986 ( -1.661 0.000 -0.921) 1.899 5.986 ( 1.661 0.000 -0.921) 1.899 6.071 ( -0.856 0.000 -0.123) 0.865 6.071 ( 0.856 0.000 -0.123) 0.865 6.735 ( -1.961 0.000 1.174) 2.285 6.735 ( 1.961 0.000 1.174) 2.285 6.818 ( -0.419 0.000 1.349) 1.412 6.818 ( 0.419 0.000 1.349) 1.412 6.876 ( -0.980 0.000 2.834) 2.999 6.876 ( 0.980 0.000 2.834) 2.999 7.027 ( -0.417 0.000 2.255) 2.294 7.027 ( 0.417 0.000 2.255) 2.294 7.169 ( -5.410 0.000 3.837) 6.633 7.169 ( 5.410 0.000 3.837) 6.633 7.203 ( -1.784 0.000 1.530) 2.350 7.203 ( 1.784 0.000 1.530) 2.350 7.321 ( -3.860 0.000 -2.769) 4.750 7.321 ( 3.860 0.000 -2.769) 4.750 7.426 ( -0.881 0.000 -2.980) 3.108 7.426 ( 0.881 0.000 -2.980) 3.108 7.441 ( -0.185 0.000 -1.364) 1.377 7.441 ( 0.185 0.000 -1.364) 1.377 7.481 ( -1.481 0.000 -5.060) 5.272 7.481 ( 1.481 0.000 -5.060) 5.272 7.752 ( -5.606 0.000 0.304) 5.614 7.752 ( 5.606 0.000 0.304) 5.614 7.968 ( -0.529 0.000 0.336) 0.627 7.968 ( 0.529 0.000 0.336) 0.627 8.258 ( -1.717 0.000 1.205) 2.098 8.258 ( 1.717 0.000 1.205) 2.098 8.412 ( -1.124 0.000 0.749) 1.351 8.412 ( 1.124 0.000 0.749) 1.351 8.544 ( -0.089 0.000 -0.156) 0.179 8.544 ( 0.089 0.000 -0.156) 0.179 8.667 ( -1.835 0.000 0.268) 1.855 8.667 ( 1.835 0.000 0.268) 1.855 8.906 ( -0.961 0.000 1.643) 1.904 8.906 ( 0.961 0.000 1.643) 1.904 8.949 ( -0.737 0.000 2.575) 2.679 8.949 ( 0.737 0.000 2.575) 2.679 9.124 ( -0.899 0.000 -0.608) 1.085 9.124 ( 0.899 0.000 -0.608) 1.085 9.147 ( -0.619 0.000 -1.857) 1.958 9.147 ( 0.619 0.000 -1.857) 1.958 9.285 ( -0.067 0.000 1.781) 1.783 9.285 ( 0.067 0.000 1.781) 1.783 9.294 ( -0.296 0.000 0.727) 0.785 9.294 ( 0.296 0.000 0.727) 0.785 9.688 ( -1.002 0.000 4.594) 4.702 9.688 ( 1.002 0.000 4.594) 4.702 9.690 ( -0.081 0.000 4.354) 4.355 9.690 ( 0.081 0.000 4.354) 4.355 10.047 ( -0.778 0.000 -0.643) 1.009 10.047 ( 0.778 0.000 -0.643) 1.009 10.154 ( -0.697 0.000 -0.665) 0.963 10.154 ( 0.697 0.000 -0.665) 0.963 10.651 ( -0.635 0.000 -1.120) 1.287 10.651 ( 0.635 0.000 -1.120) 1.287 10.698 ( -1.250 0.000 -2.772) 3.041 10.698 ( 1.250 0.000 -2.772) 3.041 11.250 ( -0.300 0.000 -2.918) 2.933 11.250 ( 0.300 0.000 -2.918) 2.933 11.270 ( -0.796 0.000 -3.856) 3.937 11.270 ( 0.796 0.000 -3.856) 3.937 14.117 ( -0.035 0.000 -0.096) 0.102 14.117 ( 0.035 0.000 -0.096) 0.102 14.143 ( -0.004 0.000 -0.079) 0.079 14.143 ( 0.004 0.000 -0.079) 0.079 14.660 ( -0.216 0.000 -0.833) 0.861 14.660 ( 0.216 0.000 -0.833) 0.861 14.717 ( -0.201 0.000 -0.626) 0.658 14.717 ( 0.201 0.000 -0.626) 0.658 19.320 ( -11.510 0.000 4.034) 12.197 19.320 ( 11.510 0.000 4.034) 12.197 19.401 ( -10.173 0.000 3.640) 10.805 19.401 ( 10.173 0.000 3.640) 10.805 20.187 ( -13.571 0.000 -5.003) 14.464 20.187 ( 13.571 0.000 -5.003) 14.464 20.226 ( -7.408 0.000 -6.977) 10.176 20.226 ( 7.408 0.000 -6.977) 10.176 ======================= Grid point 70 (29/32) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.000 3.320 23.216) 23.452 1.756 ( 0.000 -10.529 12.021) 15.980 1.932 ( 0.000 5.184 25.122) 25.651 2.062 ( 0.000 -4.844 24.790) 25.259 2.310 ( 0.000 6.259 -6.108) 8.745 2.353 ( 0.000 1.369 -7.340) 7.466 2.414 ( 0.000 1.446 -13.772) 13.848 2.480 ( 0.000 -4.173 -3.567) 5.490 2.694 ( 0.000 -0.034 1.898) 1.898 2.708 ( 0.000 -0.152 -9.311) 9.312 2.812 ( 0.000 0.685 9.865) 9.889 2.821 ( 0.000 -0.296 10.050) 10.054 3.015 ( 0.000 9.239 0.767) 9.270 3.020 ( 0.000 0.731 -7.182) 7.220 3.032 ( 0.000 -0.576 -6.911) 6.935 3.193 ( 0.000 -4.454 -9.076) 10.110 3.327 ( 0.000 3.611 3.404) 4.962 3.438 ( 0.000 -4.658 -3.366) 5.746 3.460 ( 0.000 3.098 -3.690) 4.818 3.539 ( 0.000 -3.225 -11.702) 12.139 3.746 ( 0.000 -2.984 4.848) 5.693 3.752 ( 0.000 -2.284 9.362) 9.636 3.836 ( 0.000 2.126 -1.910) 2.858 3.914 ( 0.000 -3.712 -3.745) 5.273 4.103 ( 0.000 1.871 1.508) 2.403 4.131 ( 0.000 -0.099 1.901) 1.904 4.157 ( 0.000 2.253 -1.654) 2.795 4.192 ( 0.000 -0.699 -1.949) 2.070 4.465 ( 0.000 5.592 4.794) 7.366 4.588 ( 0.000 -0.873 -3.284) 3.399 4.611 ( 0.000 -2.593 -1.193) 2.854 4.652 ( 0.000 -2.504 -2.645) 3.642 5.139 ( 0.000 3.580 0.895) 3.691 5.240 ( 0.000 -4.873 -5.063) 7.027 5.476 ( 0.000 4.698 -5.658) 7.354 5.492 ( 0.000 1.474 0.854) 1.703 5.531 ( 0.000 -1.827 1.693) 2.491 5.568 ( 0.000 -3.041 -8.746) 9.259 5.646 ( 0.000 2.593 -4.489) 5.184 5.690 ( 0.000 -1.151 -6.895) 6.990 6.469 ( 0.000 0.457 1.203) 1.287 6.478 ( 0.000 -0.244 1.671) 1.689 6.512 ( 0.000 0.464 -2.386) 2.430 6.515 ( 0.000 1.100 2.979) 3.176 6.527 ( 0.000 0.187 -0.254) 0.315 6.564 ( 0.000 -2.156 2.402) 3.227 6.667 ( 0.000 2.092 -0.539) 2.161 6.707 ( 0.000 -1.302 -2.445) 2.770 6.930 ( 0.000 0.403 1.515) 1.567 6.933 ( 0.000 0.162 1.054) 1.066 7.071 ( 0.000 -2.296 3.229) 3.962 7.079 ( 0.000 -2.286 2.193) 3.168 7.130 ( 0.000 0.266 2.624) 2.638 7.137 ( 0.000 -0.261 3.521) 3.531 7.211 ( 0.000 -0.497 -3.922) 3.953 7.217 ( 0.000 -0.539 -3.360) 3.403 7.419 ( 0.000 0.705 -1.055) 1.269 7.427 ( 0.000 -0.285 -1.943) 1.964 7.484 ( 0.000 0.784 -0.553) 0.959 7.498 ( 0.000 -0.601 -1.618) 1.726 7.621 ( 0.000 5.514 -1.606) 5.743 7.630 ( 0.000 4.060 -2.340) 4.686 7.721 ( 0.000 -2.015 -0.692) 2.131 7.735 ( 0.000 -2.432 -2.038) 3.173 7.921 ( 0.000 -0.059 3.641) 3.642 7.939 ( 0.000 -1.581 1.987) 2.539 8.054 ( 0.000 2.465 3.272) 4.097 8.123 ( 0.000 -3.042 0.012) 3.042 8.248 ( 0.000 2.401 -0.988) 2.596 8.304 ( 0.000 -2.113 -3.434) 4.032 8.366 ( 0.000 1.251 -0.419) 1.320 8.374 ( 0.000 0.343 -1.191) 1.239 8.663 ( 0.000 1.915 2.282) 2.979 8.690 ( 0.000 2.066 0.289) 2.086 8.717 ( 0.000 -1.442 3.046) 3.371 8.743 ( 0.000 -0.870 1.998) 2.179 8.784 ( 0.000 0.238 0.769) 0.805 8.813 ( 0.000 -2.262 -3.615) 4.265 8.834 ( 0.000 0.385 -3.685) 3.705 8.843 ( 0.000 -0.268 -3.676) 3.685 9.184 ( 0.000 -0.226 3.380) 3.388 9.186 ( 0.000 -0.357 3.719) 3.736 9.212 ( 0.000 0.169 2.845) 2.850 9.214 ( 0.000 -0.034 3.014) 3.014 9.282 ( 0.000 -0.426 0.171) 0.459 9.288 ( 0.000 -0.897 -0.071) 0.899 9.345 ( 0.000 0.197 -2.927) 2.934 9.350 ( 0.000 -0.137 -2.864) 2.867 9.698 ( 0.000 0.185 4.246) 4.250 9.700 ( 0.000 0.737 4.432) 4.492 9.702 ( 0.000 0.048 4.465) 4.465 9.720 ( 0.000 -0.694 3.476) 3.545 10.237 ( 0.000 1.528 -0.301) 1.558 10.259 ( 0.000 1.240 -1.849) 2.226 10.273 ( 0.000 -0.985 -0.119) 0.993 10.295 ( 0.000 -1.310 -1.892) 2.301 10.624 ( 0.000 0.284 3.315) 3.327 10.633 ( 0.000 -0.466 3.873) 3.901 10.706 ( 0.000 1.190 -3.086) 3.308 10.731 ( 0.000 -0.817 -4.003) 4.085 11.178 ( 0.000 0.096 -1.451) 1.455 11.181 ( 0.000 -0.152 -0.739) 0.754 11.229 ( 0.000 1.057 -5.985) 6.078 11.255 ( 0.000 -1.025 -7.335) 7.407 14.085 ( 0.000 0.133 -0.139) 0.192 14.086 ( 0.000 0.037 -0.269) 0.271 14.111 ( 0.000 -0.010 -0.123) 0.123 14.113 ( 0.000 -0.147 -0.286) 0.321 14.645 ( 0.000 0.294 -0.102) 0.311 14.653 ( 0.000 -0.359 -0.815) 0.890 14.707 ( 0.000 0.334 -0.275) 0.432 14.714 ( 0.000 -0.257 -0.933) 0.968 18.230 ( 0.000 1.211 7.005) 7.109 18.264 ( 0.000 -1.505 6.451) 6.624 18.392 ( 0.000 1.027 -7.004) 7.079 18.415 ( 0.000 -0.825 -6.576) 6.627 20.849 ( 0.000 4.573 10.922) 11.840 20.967 ( 0.000 -4.754 6.855) 8.342 21.081 ( 0.000 2.972 -8.186) 8.709 21.156 ( 0.000 -2.949 -8.133) 8.651 ======================= Grid point 71 (30/32) ======================= q-point: ( 0.17 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 4.488 3.152 23.427) 24.060 1.782 ( 2.953 -9.071 13.631) 16.638 2.102 ( 9.534 5.087 16.571) 19.783 2.207 ( 7.110 -1.778 10.657) 12.934 2.391 ( 9.239 3.590 2.220) 10.158 2.443 ( 7.443 -1.188 -0.087) 7.538 2.547 ( 7.525 -0.194 -4.990) 9.031 2.574 ( 3.993 -1.716 -0.476) 4.372 2.703 ( -0.079 2.362 -3.898) 4.559 2.768 ( 2.722 -2.556 -12.152) 12.713 2.858 ( 3.644 2.427 3.364) 5.521 2.890 ( 6.468 -0.896 10.068) 12.000 3.000 ( -0.094 2.657 -10.154) 10.496 3.025 ( -1.034 0.102 -10.550) 10.601 3.105 ( 9.555 2.304 1.522) 9.946 3.189 ( 5.353 -1.563 -3.890) 6.799 3.383 ( 4.446 3.201 0.848) 5.544 3.451 ( -1.431 -3.635 -2.233) 4.500 3.536 ( 4.866 0.196 -5.648) 7.457 3.568 ( 11.613 -1.906 -0.175) 11.770 3.767 ( 4.107 1.071 4.465) 6.160 3.830 ( 3.289 -0.693 4.238) 5.409 3.849 ( 2.089 -0.131 0.743) 2.221 3.917 ( 0.366 -3.350 -1.388) 3.645 4.140 ( 3.698 0.728 1.130) 3.935 4.150 ( 1.980 -0.231 0.771) 2.137 4.199 ( 6.165 1.315 -0.641) 6.336 4.221 ( 5.346 -0.129 -1.017) 5.443 4.574 ( 9.547 3.263 1.715) 10.234 4.664 ( 6.120 -2.589 -0.489) 6.663 4.673 ( 5.232 0.103 -3.417) 6.250 4.716 ( 6.305 -2.143 -2.429) 7.089 5.138 ( 0.405 3.726 0.970) 3.872 5.235 ( -0.190 -4.439 -4.457) 6.293 5.426 ( -1.967 2.646 -4.654) 5.703 5.471 ( -2.293 -1.451 -4.609) 5.348 5.531 ( 0.956 3.557 0.320) 3.697 5.618 ( 1.342 -3.039 -2.743) 4.308 5.659 ( 0.598 2.823 -6.530) 7.139 5.723 ( 1.493 -2.141 -7.891) 8.312 6.413 ( -5.891 0.417 0.133) 5.907 6.424 ( -6.036 -0.429 -0.041) 6.051 6.453 ( -5.516 0.765 -0.367) 5.581 6.464 ( -5.903 -0.197 -0.960) 5.984 6.566 ( 3.835 0.898 3.941) 5.572 6.599 ( 2.812 -1.859 2.372) 4.121 6.705 ( 4.035 2.298 0.133) 4.646 6.738 ( 3.211 -0.428 -1.604) 3.614 6.927 ( -0.335 0.966 1.674) 1.962 6.931 ( -0.262 0.667 1.171) 1.373 7.046 ( -2.231 -1.696 2.157) 3.537 7.069 ( -1.068 -2.672 3.529) 4.554 7.105 ( -1.642 0.101 3.851) 4.188 7.124 ( -1.108 -1.559 3.533) 4.017 7.206 ( -0.177 -0.340 -4.088) 4.106 7.217 ( 0.290 -1.129 -3.866) 4.038 7.414 ( -0.745 0.213 -1.487) 1.677 7.424 ( -0.376 -0.450 -1.629) 1.732 7.468 ( -1.408 0.593 -0.477) 1.600 7.478 ( -1.831 -0.359 -1.273) 2.259 7.594 ( -2.692 4.396 -2.164) 5.591 7.599 ( -4.177 3.370 -1.588) 5.597 7.648 ( -7.808 -1.003 -1.239) 7.969 7.669 ( -5.261 -1.143 -1.736) 5.656 7.831 ( -8.172 1.085 4.456) 9.371 7.895 ( -3.327 -4.230 1.118) 5.496 8.048 ( -0.624 3.024 0.435) 3.118 8.102 ( 0.386 -0.407 -0.318) 0.645 8.210 ( -2.985 1.939 0.705) 3.628 8.275 ( -2.194 -2.692 -3.182) 4.710 8.368 ( 0.279 1.200 -0.315) 1.271 8.380 ( 0.713 0.089 -0.971) 1.208 8.583 ( -4.140 1.635 0.430) 4.472 8.607 ( -3.642 1.813 0.647) 4.120 8.638 ( -3.826 -1.934 0.757) 4.354 8.656 ( -3.869 -1.780 -0.148) 4.261 8.907 ( 6.688 0.512 0.367) 6.717 8.923 ( 5.754 0.447 -0.831) 5.831 8.930 ( 5.652 -0.862 -0.261) 5.723 8.941 ( 5.532 -0.625 -0.953) 5.648 9.143 ( -3.380 -0.133 2.040) 3.950 9.152 ( -3.079 -0.898 1.705) 3.633 9.191 ( -2.294 0.622 1.292) 2.706 9.200 ( -1.865 -0.183 1.265) 2.261 9.277 ( -0.119 -0.353 1.330) 1.381 9.284 ( -0.286 -0.860 1.155) 1.468 9.332 ( -1.068 0.448 -1.120) 1.611 9.337 ( -1.094 -0.036 -1.502) 1.858 9.690 ( -0.939 0.185 4.678) 4.775 9.693 ( -0.504 -0.051 4.698) 4.726 9.701 ( 0.052 0.682 4.306) 4.360 9.717 ( -0.316 -0.569 3.465) 3.526 10.200 ( -4.170 1.041 -0.816) 4.375 10.212 ( -4.079 0.903 -0.503) 4.208 10.242 ( -2.920 -0.623 -0.769) 3.083 10.256 ( -2.852 -0.849 -0.462) 3.012 10.628 ( 0.475 0.331 2.092) 2.170 10.638 ( 0.615 -0.495 2.238) 2.373 10.696 ( -0.761 1.216 -3.029) 3.352 10.722 ( -0.672 -0.902 -4.052) 4.205 11.196 ( 1.573 0.100 -1.773) 2.372 11.199 ( 1.631 -0.158 -1.367) 2.134 11.235 ( 0.649 0.915 -5.373) 5.489 11.258 ( 0.350 -0.898 -6.574) 6.644 14.093 ( 0.716 0.086 -0.168) 0.741 14.094 ( 0.687 0.042 -0.213) 0.720 14.119 ( 0.693 -0.008 -0.124) 0.704 14.121 ( 0.652 -0.104 -0.227) 0.698 14.648 ( 0.274 0.252 -0.245) 0.446 14.655 ( 0.175 -0.315 -0.857) 0.930 14.709 ( 0.207 0.296 -0.335) 0.492 14.715 ( 0.123 -0.223 -0.911) 0.946 18.415 ( 17.208 1.233 8.333) 19.160 18.449 ( 17.267 -1.493 7.723) 18.975 18.616 ( 20.241 0.708 -9.748) 22.477 18.632 ( 19.800 -0.576 -8.601) 21.595 20.708 ( -13.295 4.158 11.145) 17.839 20.815 ( -14.244 -4.482 7.897) 16.892 20.947 ( -12.607 2.803 -9.651) 16.123 21.014 ( -13.412 -2.593 -8.967) 16.341 ======================= Grid point 72 (31/32) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 8.963 2.528 23.874) 25.626 1.883 ( 6.272 -6.296 18.262) 20.309 2.229 ( 3.297 5.142 9.987) 11.707 2.329 ( 4.732 4.475 -2.122) 6.849 2.409 ( -7.158 -2.656 19.360) 20.811 2.492 ( -0.649 -2.328 15.028) 15.221 2.630 ( 3.115 0.917 -6.098) 6.909 2.653 ( 0.520 -0.190 -7.614) 7.634 2.694 ( 1.551 -0.486 -11.381) 11.497 2.731 ( -5.500 -3.342 -6.395) 9.073 2.893 ( -6.723 0.451 -21.189) 22.235 2.911 ( -1.535 -0.218 -17.096) 17.166 3.023 ( 2.805 -1.099 -3.252) 4.432 3.029 ( 3.749 -1.165 0.635) 3.977 3.316 ( 5.356 5.915 4.633) 9.227 3.377 ( -1.774 2.206 -0.548) 2.883 3.480 ( 14.315 0.165 3.807) 14.813 3.559 ( 10.969 -4.060 0.674) 11.716 3.715 ( 6.438 2.231 -1.592) 6.998 3.792 ( 5.265 -2.852 1.279) 6.122 3.842 ( 1.313 1.648 4.194) 4.693 3.884 ( 0.266 -0.404 3.495) 3.529 3.893 ( 3.453 2.297 1.427) 4.386 3.933 ( 0.293 -1.201 3.360) 3.580 4.360 ( 19.010 -0.799 0.954) 19.051 4.377 ( 19.612 -2.391 0.048) 19.757 4.460 ( 20.616 1.310 0.760) 20.672 4.479 ( 19.563 -0.227 0.199) 19.566 4.745 ( 4.137 -0.017 1.680) 4.465 4.771 ( 5.488 -2.143 3.397) 6.801 4.856 ( 11.718 1.404 -6.501) 13.474 4.896 ( 9.891 -1.635 -5.670) 11.517 5.171 ( 2.330 3.028 1.373) 4.060 5.231 ( -0.941 -1.844 -1.618) 2.628 5.407 ( -0.012 2.630 -0.837) 2.760 5.454 ( -0.760 -1.181 -1.163) 1.823 5.543 ( 1.731 1.827 -6.053) 6.556 5.598 ( -1.883 -2.434 -4.279) 5.270 5.641 ( -2.903 2.221 -9.642) 10.311 5.693 ( -4.686 -1.910 -9.147) 10.454 6.202 ( -14.665 -0.004 -0.618) 14.678 6.206 ( -13.854 -0.385 -0.989) 13.894 6.266 ( -12.933 0.629 0.299) 12.952 6.272 ( -12.109 0.236 0.159) 12.112 6.654 ( 4.041 -0.140 2.192) 4.600 6.676 ( 4.940 -2.055 1.524) 5.563 6.806 ( 4.093 2.790 1.431) 5.156 6.829 ( 4.431 0.594 1.301) 4.657 6.910 ( -1.870 3.321 1.877) 4.249 6.915 ( -1.039 3.481 1.817) 4.061 6.998 ( -1.563 -2.944 2.352) 4.080 7.033 ( -2.702 -3.543 3.013) 5.379 7.100 ( 1.330 -0.340 4.743) 4.938 7.118 ( 1.596 -3.006 4.094) 5.324 7.216 ( 0.947 0.070 -4.334) 4.437 7.233 ( 0.623 -1.300 -4.530) 4.754 7.350 ( -5.889 0.606 2.192) 6.313 7.381 ( -4.557 -1.902 0.589) 4.972 7.440 ( -1.428 0.433 -1.419) 2.059 7.444 ( -1.034 0.185 -1.884) 2.157 7.475 ( -2.885 1.424 -2.198) 3.897 7.493 ( -3.968 -0.190 -2.423) 4.654 7.535 ( -5.465 1.229 -3.383) 6.544 7.552 ( -2.529 0.829 -3.419) 4.333 7.667 ( -6.026 2.187 1.493) 6.582 7.802 ( -6.167 -7.296 -0.156) 9.554 8.047 ( 0.946 7.831 -0.526) 7.905 8.130 ( -1.655 5.926 -0.027) 6.153 8.180 ( 2.640 -3.293 3.320) 5.370 8.248 ( -0.128 -3.520 -1.483) 3.821 8.380 ( 0.905 0.789 0.693) 1.386 8.401 ( 0.893 -0.749 -0.568) 1.296 8.535 ( -0.622 1.447 -0.037) 1.576 8.568 ( -0.790 1.603 0.102) 1.790 8.598 ( 0.314 -2.396 0.428) 2.454 8.617 ( 0.133 -2.373 -0.953) 2.561 8.954 ( -2.866 -0.219 1.875) 3.432 8.957 ( -3.111 -0.379 2.287) 3.880 9.001 ( -0.612 0.478 2.693) 2.802 9.014 ( 0.298 -0.309 2.001) 2.047 9.097 ( 0.584 0.483 0.126) 0.768 9.112 ( 0.747 -0.611 -1.014) 1.400 9.145 ( -1.162 0.385 -2.177) 2.497 9.150 ( -1.295 0.095 -2.427) 2.753 9.276 ( -0.134 -0.363 1.889) 1.928 9.278 ( -0.214 -0.516 1.862) 1.944 9.311 ( -0.790 0.505 0.821) 1.246 9.314 ( -0.898 0.177 0.482) 1.034 9.672 ( -0.506 0.084 4.751) 4.779 9.682 ( -0.544 -0.558 4.742) 4.805 9.701 ( -0.004 0.507 4.282) 4.311 9.708 ( -0.439 -0.127 3.942) 3.969 10.096 ( -4.624 0.613 0.077) 4.665 10.108 ( -4.909 -0.259 -0.785) 4.978 10.181 ( -2.521 0.452 -0.285) 2.577 10.194 ( -2.857 -0.394 -0.877) 3.015 10.643 ( 0.887 0.532 0.004) 1.034 10.657 ( 0.986 -0.548 -0.863) 1.420 10.682 ( -0.451 1.043 -2.181) 2.459 10.707 ( -0.783 -0.932 -3.588) 3.789 11.231 ( 1.631 0.183 -2.451) 2.950 11.237 ( 1.752 -0.255 -2.553) 3.107 11.251 ( 0.753 0.631 -4.107) 4.223 11.267 ( 0.367 -0.614 -4.974) 5.026 14.109 ( 0.701 0.051 -0.118) 0.713 14.110 ( 0.691 0.011 -0.147) 0.707 14.135 ( 0.690 -0.003 -0.104) 0.697 14.135 ( 0.659 -0.037 -0.127) 0.672 14.655 ( 0.315 0.143 -0.550) 0.650 14.659 ( 0.136 -0.189 -0.907) 0.937 14.714 ( 0.238 0.180 -0.470) 0.557 14.718 ( 0.074 -0.129 -0.814) 0.828 18.879 ( 25.846 1.360 10.041) 27.761 18.917 ( 26.141 -1.665 9.380) 27.823 19.118 ( 24.919 0.772 -11.374) 27.403 19.135 ( 25.635 -0.595 -10.095) 27.558 20.349 ( -19.138 3.048 9.958) 21.788 20.429 ( -20.991 -3.306 7.607) 22.570 20.592 ( -20.761 1.734 -11.857) 23.971 20.633 ( -22.516 -1.532 -10.361) 24.833 ======================= Grid point 73 (32/32) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -3.742 -1.451 23.704) 24.042 1.949 ( 3.742 -1.451 23.704) 24.042 2.238 ( -1.526 6.138 15.206) 16.469 2.238 ( 1.526 6.138 15.206) 16.469 2.491 ( -4.217 -5.178 -2.870) 7.268 2.491 ( 4.217 -5.178 -2.870) 7.268 2.591 ( -3.198 -1.351 4.258) 5.494 2.591 ( 3.198 -1.351 4.258) 5.494 2.724 ( -2.705 0.290 -14.091) 14.351 2.724 ( 2.705 0.290 -14.091) 14.351 2.834 ( -3.203 -0.159 -20.697) 20.944 2.834 ( 3.203 -0.159 -20.697) 20.944 3.063 ( -0.337 -0.713 -1.090) 1.346 3.063 ( 0.337 -0.713 -1.090) 1.346 3.360 ( -0.595 3.390 1.995) 3.978 3.360 ( 0.595 3.390 1.995) 3.978 3.660 ( -2.836 1.416 0.188) 3.175 3.660 ( 2.836 1.416 0.188) 3.175 3.790 ( -2.939 -2.472 1.688) 4.195 3.790 ( 2.939 -2.472 1.688) 4.195 3.882 ( -1.244 0.896 2.464) 2.902 3.882 ( 1.244 0.896 2.464) 2.902 3.922 ( -0.866 -0.339 3.758) 3.872 3.922 ( 0.866 -0.339 3.758) 3.872 4.640 ( -2.849 -0.095 1.094) 3.054 4.640 ( 2.849 -0.095 1.094) 3.054 4.705 ( -3.482 -0.366 1.279) 3.727 4.705 ( 3.482 -0.366 1.279) 3.727 4.960 ( -2.342 -1.658 -0.433) 2.902 4.960 ( 2.342 -1.658 -0.433) 2.902 5.004 ( -2.508 -0.165 -2.957) 3.881 5.004 ( 2.508 -0.165 -2.957) 3.881 5.163 ( -1.209 1.543 0.424) 2.005 5.163 ( 1.209 1.543 0.424) 2.005 5.398 ( -1.236 -0.089 2.023) 2.372 5.398 ( 1.236 -0.089 2.023) 2.372 5.589 ( -1.378 0.881 -8.884) 9.033 5.589 ( 1.378 0.881 -8.884) 9.033 5.613 ( -1.909 -0.994 -9.140) 9.390 5.613 ( 1.909 -0.994 -9.140) 9.390 5.993 ( -1.198 0.378 -1.019) 1.618 5.993 ( 1.198 0.378 -1.019) 1.618 6.071 ( -1.027 0.008 0.155) 1.039 6.071 ( 1.027 0.008 0.155) 1.039 6.726 ( -1.731 -0.403 1.003) 2.040 6.726 ( 1.731 -0.403 1.003) 2.040 6.865 ( -1.599 3.293 1.874) 4.112 6.865 ( 1.599 3.293 1.874) 4.112 6.887 ( -2.194 0.691 2.543) 3.429 6.887 ( 2.194 0.691 2.543) 3.429 6.986 ( -0.564 -3.197 2.428) 4.054 6.986 ( 0.564 -3.197 2.428) 4.054 7.153 ( -1.827 -0.889 3.613) 4.145 7.153 ( 1.827 -0.889 3.613) 4.145 7.199 ( -0.493 -0.070 1.259) 1.354 7.199 ( 0.493 -0.070 1.259) 1.354 7.313 ( -2.018 -0.323 -2.637) 3.336 7.313 ( 2.018 -0.323 -2.637) 3.336 7.418 ( -0.514 -0.163 -3.187) 3.233 7.418 ( 0.514 -0.163 -3.187) 3.233 7.468 ( -0.416 0.692 -3.771) 3.857 7.468 ( 0.416 0.692 -3.771) 3.857 7.511 ( -3.116 2.874 -2.618) 4.982 7.511 ( 3.116 2.874 -2.618) 4.982 7.658 ( -6.088 -4.976 0.487) 7.878 7.658 ( 6.088 -4.976 0.487) 7.878 8.079 ( -2.204 5.938 0.562) 6.359 8.079 ( 2.204 5.938 0.562) 6.359 8.238 ( -1.698 -1.788 1.293) 2.784 8.238 ( 1.698 -1.788 1.293) 2.784 8.402 ( -0.834 -0.666 0.918) 1.408 8.402 ( 0.834 -0.666 0.918) 1.408 8.548 ( -1.276 0.264 -0.128) 1.309 8.548 ( 1.276 0.264 -0.128) 1.309 8.626 ( -0.844 -2.144 -0.270) 2.320 8.626 ( 0.844 -2.144 -0.270) 2.320 8.912 ( -0.621 0.234 2.285) 2.379 8.912 ( 0.621 0.234 2.285) 2.379 8.961 ( -0.709 0.626 2.285) 2.473 8.961 ( 0.709 0.626 2.285) 2.473 9.126 ( -0.570 0.130 -1.372) 1.492 9.126 ( 0.570 0.130 -1.372) 1.492 9.147 ( -0.407 -0.002 -1.285) 1.348 9.147 ( 0.407 -0.002 -1.285) 1.348 9.275 ( -0.124 -0.376 1.658) 1.704 9.275 ( 0.124 -0.376 1.658) 1.704 9.303 ( -0.117 0.308 0.944) 1.000 9.303 ( 0.117 0.308 0.944) 1.000 9.672 ( -0.352 -0.507 4.229) 4.273 9.672 ( 0.352 -0.507 4.229) 4.273 9.702 ( -0.137 0.284 4.652) 4.662 9.702 ( 0.137 0.284 4.652) 4.662 10.048 ( -0.406 0.065 -0.737) 0.844 10.048 ( 0.406 0.065 -0.737) 0.844 10.157 ( -0.399 0.138 -0.473) 0.634 10.157 ( 0.399 0.138 -0.473) 0.634 10.660 ( -0.640 0.624 -1.831) 2.038 10.660 ( 0.640 0.624 -1.831) 2.038 10.689 ( -0.937 -0.587 -2.152) 2.420 10.689 ( 0.937 -0.587 -2.152) 2.420 11.253 ( -0.335 0.230 -3.227) 3.253 11.253 ( 0.335 0.230 -3.227) 3.253 11.266 ( -0.566 -0.258 -3.553) 3.607 11.266 ( 0.566 -0.258 -3.553) 3.607 14.117 ( -0.022 0.019 -0.094) 0.098 14.117 ( 0.022 0.019 -0.094) 0.098 14.143 ( -0.014 -0.007 -0.080) 0.082 14.143 ( 0.014 -0.007 -0.080) 0.082 14.659 ( -0.108 -0.015 -0.816) 0.823 14.659 ( 0.108 -0.015 -0.816) 0.823 14.718 ( -0.101 0.017 -0.645) 0.653 14.718 ( 0.101 0.017 -0.645) 0.653 19.318 ( -5.552 -0.071 3.940) 6.808 19.318 ( 5.552 -0.071 3.940) 6.808 19.403 ( -4.899 0.116 3.741) 6.165 19.403 ( 4.899 0.116 3.741) 6.165 20.180 ( -5.596 -0.353 -6.386) 8.498 20.180 ( 5.596 -0.353 -6.386) 8.498 20.231 ( -2.522 0.234 -5.534) 6.086 20.231 ( 2.522 0.234 -5.534) 6.086 =================== 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 3/15120 10.0 482.201 287.485 457.635 0.000 0.000 -0.000 3/15120 20.0 211.842 113.868 287.806 0.000 0.000 -0.000 3/15120 30.0 128.531 54.985 169.307 0.000 0.000 -0.000 3/15120 40.0 84.881 31.957 109.385 0.000 0.000 -0.000 3/15120 50.0 60.528 21.126 76.593 0.000 0.000 -0.000 3/15120 60.0 45.743 15.193 56.858 0.000 0.000 -0.000 3/15120 70.0 36.139 11.593 44.190 0.000 0.000 -0.000 3/15120 80.0 29.568 9.248 35.648 0.000 0.000 -0.000 3/15120 90.0 24.876 7.635 29.643 0.000 0.000 -0.000 3/15120 100.0 21.404 6.476 25.264 0.000 0.000 -0.000 3/15120 110.0 18.753 5.611 21.965 0.000 0.000 -0.000 3/15120 120.0 16.675 4.947 19.409 0.000 0.000 -0.000 3/15120 130.0 15.009 4.423 17.381 0.000 0.000 -0.000 3/15120 140.0 13.647 3.999 15.737 0.000 0.000 -0.000 3/15120 150.0 12.514 3.651 14.380 0.000 0.000 -0.000 3/15120 160.0 11.559 3.360 13.243 0.000 0.000 -0.000 3/15120 170.0 10.742 3.113 12.276 0.000 0.000 -0.000 3/15120 180.0 10.037 2.902 11.444 0.000 0.000 -0.000 3/15120 190.0 9.422 2.718 10.722 0.000 0.000 -0.000 3/15120 200.0 8.881 2.557 10.088 0.000 0.000 -0.000 3/15120 210.0 8.401 2.414 9.527 0.000 0.000 -0.000 3/15120 220.0 7.972 2.288 9.027 0.000 0.000 -0.000 3/15120 230.0 7.587 2.174 8.579 0.000 0.000 -0.000 3/15120 240.0 7.239 2.072 8.175 0.000 0.000 -0.000 3/15120 250.0 6.923 1.979 7.809 0.000 0.000 -0.000 3/15120 260.0 6.635 1.895 7.475 0.000 0.000 -0.000 3/15120 270.0 6.371 1.817 7.170 0.000 0.000 -0.000 3/15120 280.0 6.128 1.746 6.890 0.000 0.000 -0.000 3/15120 290.0 5.903 1.681 6.631 0.000 0.000 -0.000 3/15120 300.0 5.695 1.620 6.392 0.000 0.000 -0.000 3/15120 310.0 5.502 1.564 6.169 0.000 0.000 -0.000 3/15120 320.0 5.322 1.512 5.963 0.000 0.000 -0.000 3/15120 330.0 5.154 1.463 5.770 0.000 0.000 -0.000 3/15120 340.0 4.996 1.417 5.590 0.000 0.000 -0.000 3/15120 350.0 4.848 1.375 5.420 0.000 0.000 -0.000 3/15120 360.0 4.709 1.334 5.262 0.000 0.000 -0.000 3/15120 370.0 4.578 1.297 5.112 0.000 0.000 -0.000 3/15120 380.0 4.454 1.261 4.971 0.000 0.000 -0.000 3/15120 390.0 4.337 1.227 4.837 0.000 0.000 -0.000 3/15120 400.0 4.226 1.195 4.711 0.000 0.000 -0.000 3/15120 410.0 4.121 1.165 4.592 0.000 0.000 -0.000 3/15120 420.0 4.021 1.136 4.478 0.000 0.000 -0.000 3/15120 430.0 3.926 1.109 4.370 0.000 0.000 -0.000 3/15120 440.0 3.835 1.083 4.267 0.000 0.000 -0.000 3/15120 450.0 3.749 1.058 4.169 0.000 0.000 -0.000 3/15120 460.0 3.666 1.034 4.076 0.000 0.000 -0.000 3/15120 470.0 3.587 1.012 3.987 0.000 0.000 -0.000 3/15120 480.0 3.512 0.990 3.901 0.000 0.000 -0.000 3/15120 490.0 3.439 0.969 3.820 0.000 0.000 -0.000 3/15120 500.0 3.370 0.949 3.741 0.000 0.000 -0.000 3/15120 510.0 3.303 0.930 3.666 0.000 0.000 -0.000 3/15120 520.0 3.239 0.912 3.594 0.000 0.000 -0.000 3/15120 530.0 3.178 0.895 3.525 0.000 0.000 -0.000 3/15120 540.0 3.119 0.878 3.458 0.000 0.000 -0.000 3/15120 550.0 3.062 0.861 3.394 0.000 0.000 -0.000 3/15120 560.0 3.007 0.846 3.332 0.000 0.000 -0.000 3/15120 570.0 2.954 0.831 3.273 0.000 0.000 -0.000 3/15120 580.0 2.903 0.816 3.216 0.000 0.000 -0.000 3/15120 590.0 2.853 0.802 3.160 0.000 0.000 -0.000 3/15120 600.0 2.806 0.789 3.107 0.000 0.000 -0.000 3/15120 610.0 2.760 0.775 3.055 0.000 0.000 -0.000 3/15120 620.0 2.715 0.763 3.005 0.000 0.000 -0.000 3/15120 630.0 2.672 0.750 2.957 0.000 0.000 -0.000 3/15120 640.0 2.630 0.739 2.910 0.000 0.000 -0.000 3/15120 650.0 2.590 0.727 2.865 0.000 0.000 -0.000 3/15120 660.0 2.550 0.716 2.821 0.000 0.000 -0.000 3/15120 670.0 2.512 0.705 2.778 0.000 0.000 -0.000 3/15120 680.0 2.475 0.695 2.737 0.000 0.000 -0.000 3/15120 690.0 2.440 0.685 2.697 0.000 0.000 -0.000 3/15120 700.0 2.405 0.675 2.658 0.000 0.000 -0.000 3/15120 710.0 2.371 0.665 2.620 0.000 0.000 -0.000 3/15120 720.0 2.338 0.656 2.583 0.000 0.000 -0.000 3/15120 730.0 2.306 0.647 2.548 0.000 0.000 -0.000 3/15120 740.0 2.275 0.638 2.513 0.000 0.000 -0.000 3/15120 750.0 2.245 0.629 2.479 0.000 0.000 -0.000 3/15120 760.0 2.215 0.621 2.446 0.000 0.000 -0.000 3/15120 770.0 2.186 0.613 2.414 0.000 0.000 -0.000 3/15120 780.0 2.159 0.605 2.383 0.000 0.000 -0.000 3/15120 790.0 2.131 0.597 2.353 0.000 0.000 -0.000 3/15120 800.0 2.105 0.590 2.323 0.000 0.000 -0.000 3/15120 810.0 2.079 0.582 2.294 0.000 0.000 -0.000 3/15120 820.0 2.053 0.575 2.266 0.000 0.000 -0.000 3/15120 830.0 2.029 0.568 2.239 0.000 0.000 -0.000 3/15120 840.0 2.005 0.562 2.212 0.000 0.000 -0.000 3/15120 850.0 1.981 0.555 2.186 0.000 0.000 -0.000 3/15120 860.0 1.958 0.548 2.160 0.000 0.000 -0.000 3/15120 870.0 1.936 0.542 2.135 0.000 0.000 -0.000 3/15120 880.0 1.914 0.536 2.111 0.000 0.000 -0.000 3/15120 890.0 1.892 0.530 2.087 0.000 0.000 -0.000 3/15120 900.0 1.872 0.524 2.064 0.000 0.000 -0.000 3/15120 910.0 1.851 0.518 2.041 0.000 0.000 -0.000 3/15120 920.0 1.831 0.512 2.019 0.000 0.000 -0.000 3/15120 930.0 1.811 0.507 1.997 0.000 0.000 -0.000 3/15120 940.0 1.792 0.502 1.976 0.000 0.000 -0.000 3/15120 950.0 1.773 0.496 1.955 0.000 0.000 -0.000 3/15120 960.0 1.755 0.491 1.935 0.000 0.000 -0.000 3/15120 970.0 1.737 0.486 1.915 0.000 0.000 -0.000 3/15120 980.0 1.719 0.481 1.895 0.000 0.000 -0.000 3/15120 990.0 1.702 0.476 1.876 0.000 0.000 -0.000 3/15120 1000.0 1.685 0.471 1.857 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m637.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:34:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|