----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:23:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.244573960452399 0.000000000000000 0.000000000000000 b -3.622286980226200 6.273985089347018 0.000000000000000 c 0.000000000000000 0.000000000000000 15.905452840000001 Atomic positions (fractional): *1 Cl 0.76764350696435 0.64616006202304 0.90549514631979 35.453 2 Cl 0.64616006202304 0.87851655505869 0.40549514631979 35.453 3 Cl 0.12148344494131 0.76764350696435 0.40549514631979 35.453 4 Cl 0.87851655505869 0.23235649303565 0.90549514631979 35.453 5 Cl 0.35383993797696 0.12148344494131 0.90549514631979 35.453 6 Cl 0.23235649303565 0.35383993797696 0.40549514631979 35.453 7 Cl 0.23235649303565 0.35383993797696 0.09450485368021 35.453 8 Cl 0.35383993797696 0.12148344494131 0.59450485368021 35.453 9 Cl 0.87851655505869 0.23235649303565 0.59450485368021 35.453 10 Cl 0.12148344494131 0.76764350696435 0.09450485368021 35.453 *11 Cl 0.01206765823959 0.56750041869857 0.75000000000000 35.453 12 Cl 0.56750041869857 0.55543276045898 0.25000000000000 35.453 13 Cl 0.44456723954102 0.01206765823959 0.25000000000000 35.453 14 Cl 0.55543276045898 0.98793234176041 0.75000000000000 35.453 15 Cl 0.43249958130143 0.44456723954102 0.75000000000000 35.453 16 Cl 0.98793234176041 0.43249958130143 0.25000000000000 35.453 17 Cl 0.76764350696435 0.64616006202304 0.59450485368021 35.453 18 Cl 0.64616006202304 0.87851655505869 0.09450485368021 35.453 *19 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 20 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 *21 K 0.66666666666667 0.33333333333333 0.42708809972464 39.098 22 K 0.33333333333333 0.66666666666667 0.92708809972464 39.098 23 K 0.66666666666667 0.33333333333333 0.07291190027536 39.098 24 K 0.33333333333333 0.66666666666667 0.57291190027536 39.098 *25 W 0.66666666666667 0.33333333333333 0.67587609504118 183.840 26 W 0.33333333333333 0.66666666666667 0.17587609504118 183.840 27 W 0.33333333333333 0.66666666666667 0.32412390495882 183.840 28 W 0.66666666666667 0.33333333333333 0.82412390495882 183.840 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.244573960452399 0.000000000000000 0.000000000000000 b -3.622286980226200 6.273985089347018 0.000000000000000 c 0.000000000000000 0.000000000000000 15.905452840000001 Atomic positions (fractional): *1 Cl 0.76764350696435 0.64616006202304 0.90549514631979 35.453 > 1 2 Cl 0.64616006202304 0.87851655505869 0.40549514631979 35.453 > 2 3 Cl 0.12148344494131 0.76764350696435 0.40549514631979 35.453 > 3 4 Cl 0.87851655505869 0.23235649303565 0.90549514631979 35.453 > 4 5 Cl 0.35383993797696 0.12148344494131 0.90549514631979 35.453 > 5 6 Cl 0.23235649303565 0.35383993797696 0.40549514631979 35.453 > 6 7 Cl 0.23235649303565 0.35383993797696 0.09450485368021 35.453 > 7 8 Cl 0.35383993797696 0.12148344494131 0.59450485368021 35.453 > 8 9 Cl 0.87851655505869 0.23235649303565 0.59450485368021 35.453 > 9 10 Cl 0.12148344494131 0.76764350696435 0.09450485368021 35.453 > 10 *11 Cl 0.01206765823959 0.56750041869857 0.75000000000000 35.453 > 11 12 Cl 0.56750041869857 0.55543276045898 0.25000000000000 35.453 > 12 13 Cl 0.44456723954102 0.01206765823959 0.25000000000000 35.453 > 13 14 Cl 0.55543276045898 0.98793234176041 0.75000000000000 35.453 > 14 15 Cl 0.43249958130143 0.44456723954102 0.75000000000000 35.453 > 15 16 Cl 0.98793234176041 0.43249958130143 0.25000000000000 35.453 > 16 17 Cl 0.76764350696435 0.64616006202304 0.59450485368021 35.453 > 17 18 Cl 0.64616006202304 0.87851655505869 0.09450485368021 35.453 > 18 *19 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 19 20 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 20 *21 K 0.66666666666667 0.33333333333333 0.42708809972464 39.098 > 21 22 K 0.33333333333333 0.66666666666667 0.92708809972464 39.098 > 22 23 K 0.66666666666667 0.33333333333333 0.07291190027536 39.098 > 23 24 K 0.33333333333333 0.66666666666667 0.57291190027536 39.098 > 24 *25 W 0.66666666666667 0.33333333333333 0.67587609504118 183.840 > 25 26 W 0.33333333333333 0.66666666666667 0.17587609504118 183.840 > 26 27 W 0.33333333333333 0.66666666666667 0.32412390495882 183.840 > 27 28 W 0.66666666666667 0.33333333333333 0.82412390495882 183.840 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.489147920904799 0.000000000000000 0.000000000000000 b -7.244573960452400 12.547970178694037 0.000000000000000 c 0.000000000000000 0.000000000000000 15.905452840000001 Atomic positions (fractional): *1 Cl 0.38382175348218 0.32308003101152 0.90549514631979 35.453 > 1 2 Cl 0.88382175348218 0.32308003101152 0.90549514631979 35.453 > 1 3 Cl 0.38382175348218 0.82308003101152 0.90549514631979 35.453 > 1 4 Cl 0.88382175348218 0.82308003101152 0.90549514631979 35.453 > 1 5 Cl 0.32308003101152 0.43925827752935 0.40549514631979 35.453 > 2 6 Cl 0.82308003101152 0.43925827752935 0.40549514631979 35.453 > 2 7 Cl 0.32308003101152 0.93925827752935 0.40549514631979 35.453 > 2 8 Cl 0.82308003101152 0.93925827752935 0.40549514631979 35.453 > 2 9 Cl 0.06074172247065 0.38382175348218 0.40549514631979 35.453 > 3 10 Cl 0.56074172247065 0.38382175348218 0.40549514631979 35.453 > 3 11 Cl 0.06074172247065 0.88382175348218 0.40549514631979 35.453 > 3 12 Cl 0.56074172247065 0.88382175348218 0.40549514631979 35.453 > 3 13 Cl 0.43925827752935 0.11617824651783 0.90549514631979 35.453 > 4 14 Cl 0.93925827752935 0.11617824651783 0.90549514631979 35.453 > 4 15 Cl 0.43925827752935 0.61617824651783 0.90549514631979 35.453 > 4 16 Cl 0.93925827752935 0.61617824651783 0.90549514631979 35.453 > 4 17 Cl 0.17691996898848 0.06074172247065 0.90549514631979 35.453 > 5 18 Cl 0.67691996898848 0.06074172247065 0.90549514631979 35.453 > 5 19 Cl 0.17691996898848 0.56074172247065 0.90549514631979 35.453 > 5 20 Cl 0.67691996898848 0.56074172247065 0.90549514631979 35.453 > 5 21 Cl 0.11617824651783 0.17691996898848 0.40549514631979 35.453 > 6 22 Cl 0.61617824651783 0.17691996898848 0.40549514631979 35.453 > 6 23 Cl 0.11617824651783 0.67691996898848 0.40549514631979 35.453 > 6 24 Cl 0.61617824651783 0.67691996898848 0.40549514631979 35.453 > 6 25 Cl 0.11617824651783 0.17691996898848 0.09450485368021 35.453 > 7 26 Cl 0.61617824651783 0.17691996898848 0.09450485368021 35.453 > 7 27 Cl 0.11617824651783 0.67691996898848 0.09450485368021 35.453 > 7 28 Cl 0.61617824651783 0.67691996898848 0.09450485368021 35.453 > 7 29 Cl 0.17691996898848 0.06074172247065 0.59450485368021 35.453 > 8 30 Cl 0.67691996898848 0.06074172247065 0.59450485368021 35.453 > 8 31 Cl 0.17691996898848 0.56074172247065 0.59450485368021 35.453 > 8 32 Cl 0.67691996898848 0.56074172247065 0.59450485368021 35.453 > 8 33 Cl 0.43925827752935 0.11617824651783 0.59450485368021 35.453 > 9 34 Cl 0.93925827752935 0.11617824651783 0.59450485368021 35.453 > 9 35 Cl 0.43925827752935 0.61617824651783 0.59450485368021 35.453 > 9 36 Cl 0.93925827752935 0.61617824651783 0.59450485368021 35.453 > 9 37 Cl 0.06074172247065 0.38382175348218 0.09450485368021 35.453 > 10 38 Cl 0.56074172247065 0.38382175348218 0.09450485368021 35.453 > 10 39 Cl 0.06074172247065 0.88382175348218 0.09450485368021 35.453 > 10 40 Cl 0.56074172247065 0.88382175348218 0.09450485368021 35.453 > 10 *41 Cl 0.00603382911979 0.28375020934929 0.75000000000000 35.453 > 11 42 Cl 0.50603382911979 0.28375020934929 0.75000000000000 35.453 > 11 43 Cl 0.00603382911979 0.78375020934928 0.75000000000000 35.453 > 11 44 Cl 0.50603382911979 0.78375020934928 0.75000000000000 35.453 > 11 45 Cl 0.28375020934929 0.27771638022949 0.25000000000000 35.453 > 12 46 Cl 0.78375020934928 0.27771638022949 0.25000000000000 35.453 > 12 47 Cl 0.28375020934929 0.77771638022949 0.25000000000000 35.453 > 12 48 Cl 0.78375020934928 0.77771638022949 0.25000000000000 35.453 > 12 49 Cl 0.22228361977051 0.00603382911979 0.25000000000000 35.453 > 13 50 Cl 0.72228361977051 0.00603382911979 0.25000000000000 35.453 > 13 51 Cl 0.22228361977051 0.50603382911979 0.25000000000000 35.453 > 13 52 Cl 0.72228361977051 0.50603382911979 0.25000000000000 35.453 > 13 53 Cl 0.27771638022949 0.49396617088021 0.75000000000000 35.453 > 14 54 Cl 0.77771638022949 0.49396617088021 0.75000000000000 35.453 > 14 55 Cl 0.27771638022949 0.99396617088021 0.75000000000000 35.453 > 14 56 Cl 0.77771638022949 0.99396617088021 0.75000000000000 35.453 > 14 57 Cl 0.21624979065072 0.22228361977051 0.75000000000000 35.453 > 15 58 Cl 0.71624979065072 0.22228361977051 0.75000000000000 35.453 > 15 59 Cl 0.21624979065072 0.72228361977051 0.75000000000000 35.453 > 15 60 Cl 0.71624979065072 0.72228361977051 0.75000000000000 35.453 > 15 61 Cl 0.49396617088021 0.21624979065072 0.25000000000000 35.453 > 16 62 Cl 0.99396617088021 0.21624979065072 0.25000000000000 35.453 > 16 63 Cl 0.49396617088021 0.71624979065072 0.25000000000000 35.453 > 16 64 Cl 0.99396617088021 0.71624979065072 0.25000000000000 35.453 > 16 65 Cl 0.38382175348218 0.32308003101152 0.59450485368021 35.453 > 17 66 Cl 0.88382175348218 0.32308003101152 0.59450485368021 35.453 > 17 67 Cl 0.38382175348218 0.82308003101152 0.59450485368021 35.453 > 17 68 Cl 0.88382175348218 0.82308003101152 0.59450485368021 35.453 > 17 69 Cl 0.32308003101152 0.43925827752935 0.09450485368021 35.453 > 18 70 Cl 0.82308003101152 0.43925827752935 0.09450485368021 35.453 > 18 71 Cl 0.32308003101152 0.93925827752935 0.09450485368021 35.453 > 18 72 Cl 0.82308003101152 0.93925827752935 0.09450485368021 35.453 > 18 *73 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 19 74 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 19 75 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 19 76 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 19 77 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 20 78 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 20 79 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 20 80 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 20 *81 K 0.33333333333333 0.16666666666667 0.42708809972464 39.098 > 21 82 K 0.83333333333333 0.16666666666667 0.42708809972464 39.098 > 21 83 K 0.33333333333333 0.66666666666667 0.42708809972464 39.098 > 21 84 K 0.83333333333333 0.66666666666667 0.42708809972464 39.098 > 21 85 K 0.16666666666667 0.33333333333333 0.92708809972464 39.098 > 22 86 K 0.66666666666667 0.33333333333333 0.92708809972464 39.098 > 22 87 K 0.16666666666667 0.83333333333333 0.92708809972464 39.098 > 22 88 K 0.66666666666667 0.83333333333333 0.92708809972464 39.098 > 22 89 K 0.33333333333333 0.16666666666667 0.07291190027536 39.098 > 23 90 K 0.83333333333333 0.16666666666667 0.07291190027536 39.098 > 23 91 K 0.33333333333333 0.66666666666667 0.07291190027536 39.098 > 23 92 K 0.83333333333333 0.66666666666667 0.07291190027536 39.098 > 23 93 K 0.16666666666667 0.33333333333333 0.57291190027536 39.098 > 24 94 K 0.66666666666667 0.33333333333333 0.57291190027536 39.098 > 24 95 K 0.16666666666667 0.83333333333333 0.57291190027536 39.098 > 24 96 K 0.66666666666667 0.83333333333333 0.57291190027536 39.098 > 24 *97 W 0.33333333333333 0.16666666666667 0.67587609504118 183.840 > 25 98 W 0.83333333333333 0.16666666666667 0.67587609504118 183.840 > 25 99 W 0.33333333333333 0.66666666666667 0.67587609504118 183.840 > 25 100 W 0.83333333333333 0.66666666666667 0.67587609504118 183.840 > 25 101 W 0.16666666666667 0.33333333333333 0.17587609504118 183.840 > 26 102 W 0.66666666666667 0.33333333333333 0.17587609504118 183.840 > 26 103 W 0.16666666666667 0.83333333333333 0.17587609504118 183.840 > 26 104 W 0.66666666666667 0.83333333333333 0.17587609504118 183.840 > 26 105 W 0.16666666666667 0.33333333333333 0.32412390495882 183.840 > 27 106 W 0.66666666666667 0.33333333333333 0.32412390495882 183.840 > 27 107 W 0.16666666666667 0.83333333333333 0.32412390495882 183.840 > 27 108 W 0.66666666666667 0.83333333333333 0.32412390495882 183.840 > 27 109 W 0.33333333333333 0.16666666666667 0.82412390495882 183.840 > 28 110 W 0.83333333333333 0.16666666666667 0.82412390495882 183.840 > 28 111 W 0.33333333333333 0.66666666666667 0.82412390495882 183.840 > 28 112 W 0.83333333333333 0.66666666666667 0.82412390495882 183.840 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2253515 0.0000011 0.0000000 -0.0000011 3.2253515 0.0000000 0.0000000 0.0000000 4.0097054 -------------------------- Born effective charges -------------------------- 1 Cl -0.5906989 0.1681295 0.1260762 0.1888911 -1.1506660 -0.4453844 0.2270947 -0.7289479 -1.1342319 2 Cl -0.8560798 -0.3421088 -0.3226761 -0.3213472 -0.8852851 -0.3318774 -0.5177400 -0.5611438 -1.1342319 3 Cl -1.1652687 0.1428369 0.4487523 0.1635985 -0.5760962 -0.1135070 0.7448348 -0.1678041 -1.1342319 4 Cl -1.1652687 0.1428369 -0.4487523 0.1635985 -0.5760962 0.1135070 -0.7448348 0.1678041 -1.1342319 5 Cl -0.8560798 -0.3421088 0.3226761 -0.3213472 -0.8852851 0.3318774 0.5177400 0.5611438 -1.1342319 6 Cl -0.5906989 0.1681295 -0.1260762 0.1888911 -1.1506660 0.4453844 -0.2270947 0.7289479 -1.1342319 7 Cl -0.5906989 0.1681295 0.1260762 0.1888911 -1.1506660 -0.4453844 0.2270947 -0.7289479 -1.1342319 8 Cl -0.8560798 -0.3421088 -0.3226761 -0.3213472 -0.8852851 -0.3318774 -0.5177400 -0.5611438 -1.1342319 9 Cl -1.1652687 0.1428369 0.4487523 0.1635985 -0.5760962 -0.1135070 0.7448348 -0.1678041 -1.1342319 10 Cl -1.1652687 0.1428369 -0.4487523 0.1635985 -0.5760962 0.1135070 -0.7448348 0.1678041 -1.1342319 11 Cl -0.8705785 -0.4268667 -0.0000000 -0.4542737 -0.7517649 0.0000000 0.0000000 0.0000000 -0.6943152 12 Cl -1.1630133 0.2854364 -0.0000000 0.2580294 -0.4593301 0.0000000 0.0000000 0.0000000 -0.6943152 13 Cl -0.3999233 0.1825408 -0.0000000 0.1551338 -1.2224201 0.0000000 0.0000000 0.0000000 -0.6943152 14 Cl -0.3999233 0.1825408 -0.0000000 0.1551338 -1.2224201 0.0000000 0.0000000 0.0000000 -0.6943152 15 Cl -1.1630133 0.2854364 -0.0000000 0.2580294 -0.4593301 0.0000000 0.0000000 0.0000000 -0.6943152 16 Cl -0.8705785 -0.4268667 -0.0000000 -0.4542737 -0.7517649 0.0000000 0.0000000 0.0000000 -0.6943152 17 Cl -0.5906989 0.1681295 -0.1260762 0.1888911 -1.1506660 0.4453844 -0.2270947 0.7289479 -1.1342319 18 Cl -0.8560798 -0.3421088 0.3226761 -0.3213472 -0.8852851 0.3318774 0.5177400 0.5611438 -1.1342319 19 K 1.3985373 0.0181326 -0.0000000 -0.0181326 1.3985373 0.0000000 0.0000000 0.0000000 0.6744079 20 K 1.3985373 0.0181326 -0.0000000 -0.0181326 1.3985373 0.0000000 0.0000000 0.0000000 0.6744079 21 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 22 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 23 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 24 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 25 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 26 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 27 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 28 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1244 Number of blocks in projector: 604 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 608 Use submatrix version of eigh solver. (1) Block: 500 / 608 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 608 / 608 (1) 99 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1244, 1222), data: False |-- (172, 167), data: True |-- (464, 460), data: True |-- (608, 595), data: False |-- (608, 9), data: (608, 22) @ (22, 9) |-- (108, 99), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 100 / 320 - Time: 2.017 Solver_block: 200 / 320 - Time: 1.534 Solver_block: 300 / 320 - Time: 1.475 Solver_block: 320 / 320 - Time: 0.381 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.565 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1244 Number of blocks in projector: 604 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 608 Use submatrix version of eigh solver. (1) Block: 500 / 608 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 608 / 608 (1) 99 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 172 Use standard eigh solver. Tree of FC basis block matrices: - (1244, 1222), data: False |-- (172, 167), data: True |-- (464, 460), data: True |-- (608, 595), data: False |-- (608, 9), data: (608, 22) @ (22, 9) |-- (108, 99), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:24:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:24:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.244573960452399 0.000000000000000 0.000000000000000 b -3.622286980226200 6.273985089347018 0.000000000000000 c 0.000000000000000 0.000000000000000 15.905452840000001 Atomic positions (fractional): 1 Cl 0.76764350696435 0.64616006202304 0.90549514631979 35.453 2 Cl 0.64616006202304 0.87851655505869 0.40549514631979 35.453 3 Cl 0.12148344494131 0.76764350696435 0.40549514631979 35.453 4 Cl 0.87851655505869 0.23235649303565 0.90549514631979 35.453 5 Cl 0.35383993797696 0.12148344494131 0.90549514631979 35.453 6 Cl 0.23235649303565 0.35383993797696 0.40549514631979 35.453 7 Cl 0.23235649303565 0.35383993797696 0.09450485368021 35.453 8 Cl 0.35383993797696 0.12148344494131 0.59450485368021 35.453 9 Cl 0.87851655505869 0.23235649303565 0.59450485368021 35.453 10 Cl 0.12148344494131 0.76764350696435 0.09450485368021 35.453 11 Cl 0.01206765823959 0.56750041869857 0.75000000000000 35.453 12 Cl 0.56750041869857 0.55543276045898 0.25000000000000 35.453 13 Cl 0.44456723954102 0.01206765823959 0.25000000000000 35.453 14 Cl 0.55543276045898 0.98793234176041 0.75000000000000 35.453 15 Cl 0.43249958130143 0.44456723954102 0.75000000000000 35.453 16 Cl 0.98793234176041 0.43249958130143 0.25000000000000 35.453 17 Cl 0.76764350696435 0.64616006202304 0.59450485368021 35.453 18 Cl 0.64616006202304 0.87851655505869 0.09450485368021 35.453 19 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 20 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 21 K 0.66666666666667 0.33333333333333 0.42708809972464 39.098 22 K 0.33333333333333 0.66666666666667 0.92708809972464 39.098 23 K 0.66666666666667 0.33333333333333 0.07291190027536 39.098 24 K 0.33333333333333 0.66666666666667 0.57291190027536 39.098 25 W 0.66666666666667 0.33333333333333 0.67587609504118 183.840 26 W 0.33333333333333 0.66666666666667 0.17587609504118 183.840 27 W 0.33333333333333 0.66666666666667 0.32412390495882 183.840 28 W 0.66666666666667 0.33333333333333 0.82412390495882 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.489147920904799 0.000000000000000 0.000000000000000 b -7.244573960452400 12.547970178694037 0.000000000000000 c 0.000000000000000 0.000000000000000 15.905452840000001 Atomic positions (fractional): 1 Cl 0.38382175348218 0.32308003101152 0.90549514631979 35.453 > 1 2 Cl 0.88382175348218 0.32308003101152 0.90549514631979 35.453 > 1 3 Cl 0.38382175348218 0.82308003101152 0.90549514631979 35.453 > 1 4 Cl 0.88382175348218 0.82308003101152 0.90549514631979 35.453 > 1 5 Cl 0.32308003101152 0.43925827752935 0.40549514631979 35.453 > 5 6 Cl 0.82308003101152 0.43925827752935 0.40549514631979 35.453 > 5 7 Cl 0.32308003101152 0.93925827752935 0.40549514631979 35.453 > 5 8 Cl 0.82308003101152 0.93925827752935 0.40549514631979 35.453 > 5 9 Cl 0.06074172247065 0.38382175348218 0.40549514631979 35.453 > 9 10 Cl 0.56074172247065 0.38382175348218 0.40549514631979 35.453 > 9 11 Cl 0.06074172247065 0.88382175348218 0.40549514631979 35.453 > 9 12 Cl 0.56074172247065 0.88382175348218 0.40549514631979 35.453 > 9 13 Cl 0.43925827752935 0.11617824651783 0.90549514631979 35.453 > 13 14 Cl 0.93925827752935 0.11617824651783 0.90549514631979 35.453 > 13 15 Cl 0.43925827752935 0.61617824651783 0.90549514631979 35.453 > 13 16 Cl 0.93925827752935 0.61617824651783 0.90549514631979 35.453 > 13 17 Cl 0.17691996898848 0.06074172247065 0.90549514631979 35.453 > 17 18 Cl 0.67691996898848 0.06074172247065 0.90549514631979 35.453 > 17 19 Cl 0.17691996898848 0.56074172247065 0.90549514631979 35.453 > 17 20 Cl 0.67691996898848 0.56074172247065 0.90549514631979 35.453 > 17 21 Cl 0.11617824651783 0.17691996898848 0.40549514631979 35.453 > 21 22 Cl 0.61617824651783 0.17691996898848 0.40549514631979 35.453 > 21 23 Cl 0.11617824651783 0.67691996898848 0.40549514631979 35.453 > 21 24 Cl 0.61617824651783 0.67691996898848 0.40549514631979 35.453 > 21 25 Cl 0.11617824651783 0.17691996898848 0.09450485368021 35.453 > 25 26 Cl 0.61617824651783 0.17691996898848 0.09450485368021 35.453 > 25 27 Cl 0.11617824651783 0.67691996898848 0.09450485368021 35.453 > 25 28 Cl 0.61617824651783 0.67691996898848 0.09450485368021 35.453 > 25 29 Cl 0.17691996898848 0.06074172247065 0.59450485368021 35.453 > 29 30 Cl 0.67691996898848 0.06074172247065 0.59450485368021 35.453 > 29 31 Cl 0.17691996898848 0.56074172247065 0.59450485368021 35.453 > 29 32 Cl 0.67691996898848 0.56074172247065 0.59450485368021 35.453 > 29 33 Cl 0.43925827752935 0.11617824651783 0.59450485368021 35.453 > 33 34 Cl 0.93925827752935 0.11617824651783 0.59450485368021 35.453 > 33 35 Cl 0.43925827752935 0.61617824651783 0.59450485368021 35.453 > 33 36 Cl 0.93925827752935 0.61617824651783 0.59450485368021 35.453 > 33 37 Cl 0.06074172247065 0.38382175348218 0.09450485368021 35.453 > 37 38 Cl 0.56074172247065 0.38382175348218 0.09450485368021 35.453 > 37 39 Cl 0.06074172247065 0.88382175348218 0.09450485368021 35.453 > 37 40 Cl 0.56074172247065 0.88382175348218 0.09450485368021 35.453 > 37 41 Cl 0.00603382911979 0.28375020934929 0.75000000000000 35.453 > 41 42 Cl 0.50603382911979 0.28375020934929 0.75000000000000 35.453 > 41 43 Cl 0.00603382911979 0.78375020934928 0.75000000000000 35.453 > 41 44 Cl 0.50603382911979 0.78375020934928 0.75000000000000 35.453 > 41 45 Cl 0.28375020934929 0.27771638022949 0.25000000000000 35.453 > 45 46 Cl 0.78375020934928 0.27771638022949 0.25000000000000 35.453 > 45 47 Cl 0.28375020934929 0.77771638022949 0.25000000000000 35.453 > 45 48 Cl 0.78375020934928 0.77771638022949 0.25000000000000 35.453 > 45 49 Cl 0.22228361977051 0.00603382911979 0.25000000000000 35.453 > 49 50 Cl 0.72228361977051 0.00603382911979 0.25000000000000 35.453 > 49 51 Cl 0.22228361977051 0.50603382911979 0.25000000000000 35.453 > 49 52 Cl 0.72228361977051 0.50603382911979 0.25000000000000 35.453 > 49 53 Cl 0.27771638022949 0.49396617088021 0.75000000000000 35.453 > 53 54 Cl 0.77771638022949 0.49396617088021 0.75000000000000 35.453 > 53 55 Cl 0.27771638022949 0.99396617088021 0.75000000000000 35.453 > 53 56 Cl 0.77771638022949 0.99396617088021 0.75000000000000 35.453 > 53 57 Cl 0.21624979065072 0.22228361977051 0.75000000000000 35.453 > 57 58 Cl 0.71624979065072 0.22228361977051 0.75000000000000 35.453 > 57 59 Cl 0.21624979065072 0.72228361977051 0.75000000000000 35.453 > 57 60 Cl 0.71624979065072 0.72228361977051 0.75000000000000 35.453 > 57 61 Cl 0.49396617088021 0.21624979065072 0.25000000000000 35.453 > 61 62 Cl 0.99396617088021 0.21624979065072 0.25000000000000 35.453 > 61 63 Cl 0.49396617088021 0.71624979065072 0.25000000000000 35.453 > 61 64 Cl 0.99396617088021 0.71624979065072 0.25000000000000 35.453 > 61 65 Cl 0.38382175348218 0.32308003101152 0.59450485368021 35.453 > 65 66 Cl 0.88382175348218 0.32308003101152 0.59450485368021 35.453 > 65 67 Cl 0.38382175348218 0.82308003101152 0.59450485368021 35.453 > 65 68 Cl 0.88382175348218 0.82308003101152 0.59450485368021 35.453 > 65 69 Cl 0.32308003101152 0.43925827752935 0.09450485368021 35.453 > 69 70 Cl 0.82308003101152 0.43925827752935 0.09450485368021 35.453 > 69 71 Cl 0.32308003101152 0.93925827752935 0.09450485368021 35.453 > 69 72 Cl 0.82308003101152 0.93925827752935 0.09450485368021 35.453 > 69 73 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 73 74 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 73 75 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 73 76 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 73 77 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 77 78 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 77 79 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 77 80 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 77 81 K 0.33333333333333 0.16666666666667 0.42708809972464 39.098 > 81 82 K 0.83333333333333 0.16666666666667 0.42708809972464 39.098 > 81 83 K 0.33333333333333 0.66666666666667 0.42708809972464 39.098 > 81 84 K 0.83333333333333 0.66666666666667 0.42708809972464 39.098 > 81 85 K 0.16666666666667 0.33333333333333 0.92708809972464 39.098 > 85 86 K 0.66666666666667 0.33333333333333 0.92708809972464 39.098 > 85 87 K 0.16666666666667 0.83333333333333 0.92708809972464 39.098 > 85 88 K 0.66666666666667 0.83333333333333 0.92708809972464 39.098 > 85 89 K 0.33333333333333 0.16666666666667 0.07291190027536 39.098 > 89 90 K 0.83333333333333 0.16666666666667 0.07291190027536 39.098 > 89 91 K 0.33333333333333 0.66666666666667 0.07291190027536 39.098 > 89 92 K 0.83333333333333 0.66666666666667 0.07291190027536 39.098 > 89 93 K 0.16666666666667 0.33333333333333 0.57291190027536 39.098 > 93 94 K 0.66666666666667 0.33333333333333 0.57291190027536 39.098 > 93 95 K 0.16666666666667 0.83333333333333 0.57291190027536 39.098 > 93 96 K 0.66666666666667 0.83333333333333 0.57291190027536 39.098 > 93 97 W 0.33333333333333 0.16666666666667 0.67587609504118 183.840 > 97 98 W 0.83333333333333 0.16666666666667 0.67587609504118 183.840 > 97 99 W 0.33333333333333 0.66666666666667 0.67587609504118 183.840 > 97 100 W 0.83333333333333 0.66666666666667 0.67587609504118 183.840 > 97 101 W 0.16666666666667 0.33333333333333 0.17587609504118 183.840 > 101 102 W 0.66666666666667 0.33333333333333 0.17587609504118 183.840 > 101 103 W 0.16666666666667 0.83333333333333 0.17587609504118 183.840 > 101 104 W 0.66666666666667 0.83333333333333 0.17587609504118 183.840 > 101 105 W 0.16666666666667 0.33333333333333 0.32412390495882 183.840 > 105 106 W 0.66666666666667 0.33333333333333 0.32412390495882 183.840 > 105 107 W 0.16666666666667 0.83333333333333 0.32412390495882 183.840 > 105 108 W 0.66666666666667 0.83333333333333 0.32412390495882 183.840 > 105 109 W 0.33333333333333 0.16666666666667 0.82412390495882 183.840 > 109 110 W 0.83333333333333 0.16666666666667 0.82412390495882 183.840 > 109 111 W 0.33333333333333 0.66666666666667 0.82412390495882 183.840 > 109 112 W 0.83333333333333 0.66666666666667 0.82412390495882 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2253515 0.0000011 0.0000000 -0.0000011 3.2253515 0.0000000 0.0000000 0.0000000 4.0097054 -------------------------- Born effective charges -------------------------- 1 Cl -0.5906989 0.1681295 0.1260762 0.1888911 -1.1506660 -0.4453844 0.2270947 -0.7289479 -1.1342319 2 Cl -0.8560798 -0.3421088 -0.3226761 -0.3213472 -0.8852851 -0.3318774 -0.5177400 -0.5611438 -1.1342319 3 Cl -1.1652687 0.1428369 0.4487523 0.1635985 -0.5760962 -0.1135070 0.7448348 -0.1678041 -1.1342319 4 Cl -1.1652687 0.1428369 -0.4487523 0.1635985 -0.5760962 0.1135070 -0.7448348 0.1678041 -1.1342319 5 Cl -0.8560798 -0.3421088 0.3226761 -0.3213472 -0.8852851 0.3318774 0.5177400 0.5611438 -1.1342319 6 Cl -0.5906989 0.1681295 -0.1260762 0.1888911 -1.1506660 0.4453844 -0.2270947 0.7289479 -1.1342319 7 Cl -0.5906989 0.1681295 0.1260762 0.1888911 -1.1506660 -0.4453844 0.2270947 -0.7289479 -1.1342319 8 Cl -0.8560798 -0.3421088 -0.3226761 -0.3213472 -0.8852851 -0.3318774 -0.5177400 -0.5611438 -1.1342319 9 Cl -1.1652687 0.1428369 0.4487523 0.1635985 -0.5760962 -0.1135070 0.7448348 -0.1678041 -1.1342319 10 Cl -1.1652687 0.1428369 -0.4487523 0.1635985 -0.5760962 0.1135070 -0.7448348 0.1678041 -1.1342319 11 Cl -0.8705785 -0.4268667 -0.0000000 -0.4542737 -0.7517649 0.0000000 0.0000000 0.0000000 -0.6943152 12 Cl -1.1630133 0.2854364 -0.0000000 0.2580294 -0.4593301 0.0000000 0.0000000 0.0000000 -0.6943152 13 Cl -0.3999233 0.1825408 -0.0000000 0.1551338 -1.2224201 0.0000000 0.0000000 0.0000000 -0.6943152 14 Cl -0.3999233 0.1825408 -0.0000000 0.1551338 -1.2224201 0.0000000 0.0000000 0.0000000 -0.6943152 15 Cl -1.1630133 0.2854364 -0.0000000 0.2580294 -0.4593301 0.0000000 0.0000000 0.0000000 -0.6943152 16 Cl -0.8705785 -0.4268667 -0.0000000 -0.4542737 -0.7517649 0.0000000 0.0000000 0.0000000 -0.6943152 17 Cl -0.5906989 0.1681295 -0.1260762 0.1888911 -1.1506660 0.4453844 -0.2270947 0.7289479 -1.1342319 18 Cl -0.8560798 -0.3421088 0.3226761 -0.3213472 -0.8852851 0.3318774 0.5177400 0.5611438 -1.1342319 19 K 1.3985373 0.0181326 -0.0000000 -0.0181326 1.3985373 0.0000000 0.0000000 0.0000000 0.6744079 20 K 1.3985373 0.0181326 -0.0000000 -0.0181326 1.3985373 0.0000000 0.0000000 0.0000000 0.6744079 21 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 22 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 23 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 24 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 25 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 26 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 27 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 28 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000016 (xy) 0.00000016 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:24:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:24:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.244573960452399 0.000000000000000 0.000000000000000 b -3.622286980226200 6.273985089347018 0.000000000000000 c 0.000000000000000 0.000000000000000 15.905452840000001 Atomic positions (fractional): 1 Cl 0.76764350696435 0.64616006202304 0.90549514631979 35.453 2 Cl 0.64616006202304 0.87851655505869 0.40549514631979 35.453 3 Cl 0.12148344494131 0.76764350696435 0.40549514631979 35.453 4 Cl 0.87851655505869 0.23235649303565 0.90549514631979 35.453 5 Cl 0.35383993797696 0.12148344494131 0.90549514631979 35.453 6 Cl 0.23235649303565 0.35383993797696 0.40549514631979 35.453 7 Cl 0.23235649303565 0.35383993797696 0.09450485368021 35.453 8 Cl 0.35383993797696 0.12148344494131 0.59450485368021 35.453 9 Cl 0.87851655505869 0.23235649303565 0.59450485368021 35.453 10 Cl 0.12148344494131 0.76764350696435 0.09450485368021 35.453 11 Cl 0.01206765823959 0.56750041869857 0.75000000000000 35.453 12 Cl 0.56750041869857 0.55543276045898 0.25000000000000 35.453 13 Cl 0.44456723954102 0.01206765823959 0.25000000000000 35.453 14 Cl 0.55543276045898 0.98793234176041 0.75000000000000 35.453 15 Cl 0.43249958130143 0.44456723954102 0.75000000000000 35.453 16 Cl 0.98793234176041 0.43249958130143 0.25000000000000 35.453 17 Cl 0.76764350696435 0.64616006202304 0.59450485368021 35.453 18 Cl 0.64616006202304 0.87851655505869 0.09450485368021 35.453 19 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 20 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 21 K 0.66666666666667 0.33333333333333 0.42708809972464 39.098 22 K 0.33333333333333 0.66666666666667 0.92708809972464 39.098 23 K 0.66666666666667 0.33333333333333 0.07291190027536 39.098 24 K 0.33333333333333 0.66666666666667 0.57291190027536 39.098 25 W 0.66666666666667 0.33333333333333 0.67587609504118 183.840 26 W 0.33333333333333 0.66666666666667 0.17587609504118 183.840 27 W 0.33333333333333 0.66666666666667 0.32412390495882 183.840 28 W 0.66666666666667 0.33333333333333 0.82412390495882 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.489147920904799 0.000000000000000 0.000000000000000 b -7.244573960452400 12.547970178694037 0.000000000000000 c 0.000000000000000 0.000000000000000 15.905452840000001 Atomic positions (fractional): 1 Cl 0.38382175348218 0.32308003101152 0.90549514631979 35.453 > 1 2 Cl 0.88382175348218 0.32308003101152 0.90549514631979 35.453 > 1 3 Cl 0.38382175348218 0.82308003101152 0.90549514631979 35.453 > 1 4 Cl 0.88382175348218 0.82308003101152 0.90549514631979 35.453 > 1 5 Cl 0.32308003101152 0.43925827752935 0.40549514631979 35.453 > 5 6 Cl 0.82308003101152 0.43925827752935 0.40549514631979 35.453 > 5 7 Cl 0.32308003101152 0.93925827752935 0.40549514631979 35.453 > 5 8 Cl 0.82308003101152 0.93925827752935 0.40549514631979 35.453 > 5 9 Cl 0.06074172247065 0.38382175348218 0.40549514631979 35.453 > 9 10 Cl 0.56074172247065 0.38382175348218 0.40549514631979 35.453 > 9 11 Cl 0.06074172247065 0.88382175348218 0.40549514631979 35.453 > 9 12 Cl 0.56074172247065 0.88382175348218 0.40549514631979 35.453 > 9 13 Cl 0.43925827752935 0.11617824651783 0.90549514631979 35.453 > 13 14 Cl 0.93925827752935 0.11617824651783 0.90549514631979 35.453 > 13 15 Cl 0.43925827752935 0.61617824651783 0.90549514631979 35.453 > 13 16 Cl 0.93925827752935 0.61617824651783 0.90549514631979 35.453 > 13 17 Cl 0.17691996898848 0.06074172247065 0.90549514631979 35.453 > 17 18 Cl 0.67691996898848 0.06074172247065 0.90549514631979 35.453 > 17 19 Cl 0.17691996898848 0.56074172247065 0.90549514631979 35.453 > 17 20 Cl 0.67691996898848 0.56074172247065 0.90549514631979 35.453 > 17 21 Cl 0.11617824651783 0.17691996898848 0.40549514631979 35.453 > 21 22 Cl 0.61617824651783 0.17691996898848 0.40549514631979 35.453 > 21 23 Cl 0.11617824651783 0.67691996898848 0.40549514631979 35.453 > 21 24 Cl 0.61617824651783 0.67691996898848 0.40549514631979 35.453 > 21 25 Cl 0.11617824651783 0.17691996898848 0.09450485368021 35.453 > 25 26 Cl 0.61617824651783 0.17691996898848 0.09450485368021 35.453 > 25 27 Cl 0.11617824651783 0.67691996898848 0.09450485368021 35.453 > 25 28 Cl 0.61617824651783 0.67691996898848 0.09450485368021 35.453 > 25 29 Cl 0.17691996898848 0.06074172247065 0.59450485368021 35.453 > 29 30 Cl 0.67691996898848 0.06074172247065 0.59450485368021 35.453 > 29 31 Cl 0.17691996898848 0.56074172247065 0.59450485368021 35.453 > 29 32 Cl 0.67691996898848 0.56074172247065 0.59450485368021 35.453 > 29 33 Cl 0.43925827752935 0.11617824651783 0.59450485368021 35.453 > 33 34 Cl 0.93925827752935 0.11617824651783 0.59450485368021 35.453 > 33 35 Cl 0.43925827752935 0.61617824651783 0.59450485368021 35.453 > 33 36 Cl 0.93925827752935 0.61617824651783 0.59450485368021 35.453 > 33 37 Cl 0.06074172247065 0.38382175348218 0.09450485368021 35.453 > 37 38 Cl 0.56074172247065 0.38382175348218 0.09450485368021 35.453 > 37 39 Cl 0.06074172247065 0.88382175348218 0.09450485368021 35.453 > 37 40 Cl 0.56074172247065 0.88382175348218 0.09450485368021 35.453 > 37 41 Cl 0.00603382911979 0.28375020934929 0.75000000000000 35.453 > 41 42 Cl 0.50603382911979 0.28375020934929 0.75000000000000 35.453 > 41 43 Cl 0.00603382911979 0.78375020934928 0.75000000000000 35.453 > 41 44 Cl 0.50603382911979 0.78375020934928 0.75000000000000 35.453 > 41 45 Cl 0.28375020934929 0.27771638022949 0.25000000000000 35.453 > 45 46 Cl 0.78375020934928 0.27771638022949 0.25000000000000 35.453 > 45 47 Cl 0.28375020934929 0.77771638022949 0.25000000000000 35.453 > 45 48 Cl 0.78375020934928 0.77771638022949 0.25000000000000 35.453 > 45 49 Cl 0.22228361977051 0.00603382911979 0.25000000000000 35.453 > 49 50 Cl 0.72228361977051 0.00603382911979 0.25000000000000 35.453 > 49 51 Cl 0.22228361977051 0.50603382911979 0.25000000000000 35.453 > 49 52 Cl 0.72228361977051 0.50603382911979 0.25000000000000 35.453 > 49 53 Cl 0.27771638022949 0.49396617088021 0.75000000000000 35.453 > 53 54 Cl 0.77771638022949 0.49396617088021 0.75000000000000 35.453 > 53 55 Cl 0.27771638022949 0.99396617088021 0.75000000000000 35.453 > 53 56 Cl 0.77771638022949 0.99396617088021 0.75000000000000 35.453 > 53 57 Cl 0.21624979065072 0.22228361977051 0.75000000000000 35.453 > 57 58 Cl 0.71624979065072 0.22228361977051 0.75000000000000 35.453 > 57 59 Cl 0.21624979065072 0.72228361977051 0.75000000000000 35.453 > 57 60 Cl 0.71624979065072 0.72228361977051 0.75000000000000 35.453 > 57 61 Cl 0.49396617088021 0.21624979065072 0.25000000000000 35.453 > 61 62 Cl 0.99396617088021 0.21624979065072 0.25000000000000 35.453 > 61 63 Cl 0.49396617088021 0.71624979065072 0.25000000000000 35.453 > 61 64 Cl 0.99396617088021 0.71624979065072 0.25000000000000 35.453 > 61 65 Cl 0.38382175348218 0.32308003101152 0.59450485368021 35.453 > 65 66 Cl 0.88382175348218 0.32308003101152 0.59450485368021 35.453 > 65 67 Cl 0.38382175348218 0.82308003101152 0.59450485368021 35.453 > 65 68 Cl 0.88382175348218 0.82308003101152 0.59450485368021 35.453 > 65 69 Cl 0.32308003101152 0.43925827752935 0.09450485368021 35.453 > 69 70 Cl 0.82308003101152 0.43925827752935 0.09450485368021 35.453 > 69 71 Cl 0.32308003101152 0.93925827752935 0.09450485368021 35.453 > 69 72 Cl 0.82308003101152 0.93925827752935 0.09450485368021 35.453 > 69 73 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 73 74 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 73 75 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 73 76 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 73 77 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 77 78 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 77 79 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 77 80 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 77 81 K 0.33333333333333 0.16666666666667 0.42708809972464 39.098 > 81 82 K 0.83333333333333 0.16666666666667 0.42708809972464 39.098 > 81 83 K 0.33333333333333 0.66666666666667 0.42708809972464 39.098 > 81 84 K 0.83333333333333 0.66666666666667 0.42708809972464 39.098 > 81 85 K 0.16666666666667 0.33333333333333 0.92708809972464 39.098 > 85 86 K 0.66666666666667 0.33333333333333 0.92708809972464 39.098 > 85 87 K 0.16666666666667 0.83333333333333 0.92708809972464 39.098 > 85 88 K 0.66666666666667 0.83333333333333 0.92708809972464 39.098 > 85 89 K 0.33333333333333 0.16666666666667 0.07291190027536 39.098 > 89 90 K 0.83333333333333 0.16666666666667 0.07291190027536 39.098 > 89 91 K 0.33333333333333 0.66666666666667 0.07291190027536 39.098 > 89 92 K 0.83333333333333 0.66666666666667 0.07291190027536 39.098 > 89 93 K 0.16666666666667 0.33333333333333 0.57291190027536 39.098 > 93 94 K 0.66666666666667 0.33333333333333 0.57291190027536 39.098 > 93 95 K 0.16666666666667 0.83333333333333 0.57291190027536 39.098 > 93 96 K 0.66666666666667 0.83333333333333 0.57291190027536 39.098 > 93 97 W 0.33333333333333 0.16666666666667 0.67587609504118 183.840 > 97 98 W 0.83333333333333 0.16666666666667 0.67587609504118 183.840 > 97 99 W 0.33333333333333 0.66666666666667 0.67587609504118 183.840 > 97 100 W 0.83333333333333 0.66666666666667 0.67587609504118 183.840 > 97 101 W 0.16666666666667 0.33333333333333 0.17587609504118 183.840 > 101 102 W 0.66666666666667 0.33333333333333 0.17587609504118 183.840 > 101 103 W 0.16666666666667 0.83333333333333 0.17587609504118 183.840 > 101 104 W 0.66666666666667 0.83333333333333 0.17587609504118 183.840 > 101 105 W 0.16666666666667 0.33333333333333 0.32412390495882 183.840 > 105 106 W 0.66666666666667 0.33333333333333 0.32412390495882 183.840 > 105 107 W 0.16666666666667 0.83333333333333 0.32412390495882 183.840 > 105 108 W 0.66666666666667 0.83333333333333 0.32412390495882 183.840 > 105 109 W 0.33333333333333 0.16666666666667 0.82412390495882 183.840 > 109 110 W 0.83333333333333 0.16666666666667 0.82412390495882 183.840 > 109 111 W 0.33333333333333 0.66666666666667 0.82412390495882 183.840 > 109 112 W 0.83333333333333 0.66666666666667 0.82412390495882 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2253515 0.0000011 0.0000000 -0.0000011 3.2253515 0.0000000 0.0000000 0.0000000 4.0097054 -------------------------- Born effective charges -------------------------- 1 Cl -0.5906989 0.1681295 0.1260762 0.1888911 -1.1506660 -0.4453844 0.2270947 -0.7289479 -1.1342319 2 Cl -0.8560798 -0.3421088 -0.3226761 -0.3213472 -0.8852851 -0.3318774 -0.5177400 -0.5611438 -1.1342319 3 Cl -1.1652687 0.1428369 0.4487523 0.1635985 -0.5760962 -0.1135070 0.7448348 -0.1678041 -1.1342319 4 Cl -1.1652687 0.1428369 -0.4487523 0.1635985 -0.5760962 0.1135070 -0.7448348 0.1678041 -1.1342319 5 Cl -0.8560798 -0.3421088 0.3226761 -0.3213472 -0.8852851 0.3318774 0.5177400 0.5611438 -1.1342319 6 Cl -0.5906989 0.1681295 -0.1260762 0.1888911 -1.1506660 0.4453844 -0.2270947 0.7289479 -1.1342319 7 Cl -0.5906989 0.1681295 0.1260762 0.1888911 -1.1506660 -0.4453844 0.2270947 -0.7289479 -1.1342319 8 Cl -0.8560798 -0.3421088 -0.3226761 -0.3213472 -0.8852851 -0.3318774 -0.5177400 -0.5611438 -1.1342319 9 Cl -1.1652687 0.1428369 0.4487523 0.1635985 -0.5760962 -0.1135070 0.7448348 -0.1678041 -1.1342319 10 Cl -1.1652687 0.1428369 -0.4487523 0.1635985 -0.5760962 0.1135070 -0.7448348 0.1678041 -1.1342319 11 Cl -0.8705785 -0.4268667 -0.0000000 -0.4542737 -0.7517649 0.0000000 0.0000000 0.0000000 -0.6943152 12 Cl -1.1630133 0.2854364 -0.0000000 0.2580294 -0.4593301 0.0000000 0.0000000 0.0000000 -0.6943152 13 Cl -0.3999233 0.1825408 -0.0000000 0.1551338 -1.2224201 0.0000000 0.0000000 0.0000000 -0.6943152 14 Cl -0.3999233 0.1825408 -0.0000000 0.1551338 -1.2224201 0.0000000 0.0000000 0.0000000 -0.6943152 15 Cl -1.1630133 0.2854364 -0.0000000 0.2580294 -0.4593301 0.0000000 0.0000000 0.0000000 -0.6943152 16 Cl -0.8705785 -0.4268667 -0.0000000 -0.4542737 -0.7517649 0.0000000 0.0000000 0.0000000 -0.6943152 17 Cl -0.5906989 0.1681295 -0.1260762 0.1888911 -1.1506660 0.4453844 -0.2270947 0.7289479 -1.1342319 18 Cl -0.8560798 -0.3421088 0.3226761 -0.3213472 -0.8852851 0.3318774 0.5177400 0.5611438 -1.1342319 19 K 1.3985373 0.0181326 -0.0000000 -0.0181326 1.3985373 0.0000000 0.0000000 0.0000000 0.6744079 20 K 1.3985373 0.0181326 -0.0000000 -0.0181326 1.3985373 0.0000000 0.0000000 0.0000000 0.6744079 21 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 22 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 23 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 24 K 1.2272051 0.0288622 -0.0000000 -0.0288622 1.2272051 0.0000000 0.0000000 0.0000000 1.6149150 25 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 26 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 27 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 28 W 1.9023311 -0.0273413 -0.0000000 0.0273413 1.9023311 0.0000000 0.0000000 0.0000000 2.4920495 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 3 ] 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: 0.46, Number of G-points: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 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 0.724 ( 0.000 0.000 0.000) 0.000 0.724 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.405 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.526 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.482 ( 0.000 0.000 0.000) 0.000 5.482 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 0.000) 0.000 7.041 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 0.000) 0.000 8.869 ( 0.000 0.000 0.000) 0.000 8.872 ( 0.000 0.000 0.000) 0.000 8.906 ( 0.000 0.000 0.000) 0.000 8.906 ( 0.000 0.000 0.000) 0.000 9.051 ( 0.000 0.000 0.000) 0.000 9.051 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.084 ( 0.000 0.000 0.000) 0.000 9.084 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 9.584 ( 0.000 0.000 0.000) 0.000 9.824 ( 0.000 0.000 0.000) 0.000 9.877 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 10.452 5.587 0.000) 11.852 0.271 ( 11.408 6.576 0.000) 13.167 0.489 ( 19.721 11.745 0.000) 22.954 0.769 ( 3.778 1.977 0.000) 4.264 0.849 ( 9.394 5.560 0.000) 10.916 0.930 ( -3.520 -2.331 0.000) 4.221 0.987 ( 0.283 0.548 0.000) 0.617 1.170 ( 0.638 0.281 0.000) 0.697 1.317 ( 0.617 0.003 0.000) 0.617 1.332 ( 1.656 1.321 0.000) 2.118 1.855 ( -10.483 -6.163 0.000) 12.161 1.863 ( -11.713 -6.833 0.000) 13.561 2.131 ( 1.205 0.546 0.000) 1.323 2.159 ( 1.684 0.686 0.000) 1.818 2.162 ( -3.796 0.354 0.000) 3.813 2.272 ( -6.119 0.535 0.000) 6.142 2.287 ( -1.051 -4.775 0.000) 4.890 2.294 ( -0.033 -7.267 0.000) 7.267 2.372 ( -0.483 2.528 0.000) 2.574 2.387 ( -2.601 5.341 0.000) 5.941 2.398 ( 2.296 -1.167 0.000) 2.575 2.456 ( 1.882 -1.828 0.000) 2.624 2.503 ( 2.343 1.576 0.000) 2.823 2.508 ( -0.957 -3.352 0.000) 3.486 2.525 ( -1.393 3.672 0.000) 3.928 2.539 ( -0.065 -0.053 0.000) 0.084 2.588 ( 2.171 1.531 0.000) 2.656 2.614 ( 0.662 -0.289 0.000) 0.722 2.805 ( 2.593 1.841 0.000) 3.180 2.874 ( 1.354 -0.270 0.000) 1.381 3.032 ( 1.715 1.658 0.000) 2.385 3.076 ( 2.628 1.207 0.000) 2.892 3.140 ( 9.339 5.299 0.000) 10.737 3.303 ( 2.652 1.635 0.000) 3.116 3.549 ( 3.266 1.886 0.000) 3.771 3.618 ( 2.126 1.231 0.000) 2.457 3.904 ( 0.073 -0.125 0.000) 0.144 3.911 ( 0.407 0.415 0.000) 0.581 4.034 ( -0.067 -0.149 0.000) 0.163 4.041 ( 0.387 0.318 0.000) 0.501 4.076 ( -0.040 -0.021 0.000) 0.045 4.131 ( -1.547 -0.893 0.000) 1.787 4.307 ( -7.049 -4.064 0.000) 8.137 4.378 ( -1.944 -1.123 0.000) 2.245 4.515 ( -0.565 -0.376 0.000) 0.678 4.535 ( 0.243 -0.016 0.000) 0.244 4.554 ( 1.077 0.808 0.000) 1.347 4.676 ( -0.169 -0.087 0.000) 0.190 4.822 ( -0.076 -0.046 0.000) 0.089 4.824 ( 0.037 0.023 0.000) 0.044 4.891 ( -0.221 -0.139 0.000) 0.261 4.893 ( -0.039 -0.011 0.000) 0.041 5.463 ( -0.556 -0.509 0.000) 0.753 5.471 ( -1.040 -0.296 0.000) 1.081 5.476 ( -0.452 -0.547 0.000) 0.710 5.519 ( -1.058 -0.406 0.000) 1.133 5.630 ( 1.186 0.689 0.000) 1.372 5.644 ( 1.051 0.560 0.000) 1.191 5.966 ( -2.035 -1.195 0.000) 2.360 5.984 ( -1.307 -0.642 0.000) 1.456 5.997 ( -0.030 -0.244 0.000) 0.245 6.005 ( -0.023 0.127 0.000) 0.130 6.042 ( 0.987 0.563 0.000) 1.136 6.171 ( -1.222 -0.705 0.000) 1.411 6.983 ( -1.319 -0.754 0.000) 1.519 7.027 ( -1.210 -0.699 0.000) 1.398 8.290 ( 0.226 -0.686 0.000) 0.722 8.306 ( 0.469 1.501 0.000) 1.572 8.330 ( 0.952 -0.363 0.000) 1.019 8.341 ( 1.219 1.199 0.000) 1.710 8.837 ( -2.451 -1.449 0.000) 2.848 8.853 ( -1.406 -0.769 0.000) 1.602 8.904 ( -0.126 -0.115 0.000) 0.171 8.910 ( 0.283 0.209 0.000) 0.352 9.048 ( -0.713 -0.182 0.000) 0.736 9.055 ( 0.393 -0.208 0.000) 0.445 9.064 ( 0.937 0.743 0.000) 1.196 9.089 ( 0.652 -0.234 0.000) 0.693 9.145 ( 3.809 3.619 0.000) 5.254 9.206 ( 1.203 -0.159 0.000) 1.214 9.560 ( -1.949 -1.125 0.000) 2.250 9.696 ( -0.611 -0.356 0.000) 0.707 9.801 ( -1.824 -1.014 0.000) 2.088 9.861 ( -1.276 -0.736 0.000) 1.473 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 9.328 4.197 0.000) 10.228 0.514 ( 9.499 5.244 0.000) 10.850 0.827 ( 5.280 5.118 0.000) 7.353 0.854 ( -2.035 -2.044 0.000) 2.884 0.932 ( 13.301 6.188 0.000) 14.670 1.013 ( 0.958 2.347 0.000) 2.536 1.086 ( 9.526 6.237 0.000) 11.386 1.163 ( -0.679 -1.131 0.000) 1.319 1.326 ( 0.835 -0.918 0.000) 1.241 1.380 ( 1.334 2.303 0.000) 2.662 1.551 ( -11.920 -7.313 0.000) 13.985 1.634 ( -9.716 -5.743 0.000) 11.287 2.077 ( -4.228 -5.001 0.000) 6.549 2.088 ( -4.494 0.511 0.000) 4.523 2.137 ( -3.472 -2.623 0.000) 4.351 2.224 ( -0.188 -6.130 0.000) 6.133 2.242 ( 0.024 5.410 0.000) 5.410 2.305 ( 4.045 1.321 0.000) 4.255 2.385 ( -1.378 0.471 0.000) 1.456 2.397 ( -0.512 4.110 0.000) 4.142 2.424 ( 3.946 -4.329 0.000) 5.858 2.426 ( -1.817 0.370 0.000) 1.855 2.461 ( -0.151 -4.140 0.000) 4.143 2.534 ( -0.325 0.690 0.000) 0.762 2.534 ( -2.205 3.307 0.000) 3.975 2.544 ( 0.982 0.438 0.000) 1.075 2.618 ( 0.472 1.899 0.000) 1.956 2.652 ( 1.507 1.503 0.000) 2.129 2.849 ( 2.257 -2.550 0.000) 3.405 2.898 ( 0.633 1.733 0.000) 1.845 3.096 ( 3.114 1.546 0.000) 3.477 3.137 ( 2.546 1.531 0.000) 2.971 3.372 ( 8.556 5.205 0.000) 10.015 3.388 ( 5.323 3.100 0.000) 6.160 3.635 ( 3.637 2.046 0.000) 4.173 3.667 ( 1.696 1.085 0.000) 2.013 3.906 ( 0.515 -0.702 0.000) 0.870 3.926 ( 0.517 1.502 0.000) 1.589 4.036 ( 0.539 -0.241 0.000) 0.590 4.054 ( 0.444 0.375 0.000) 0.582 4.077 ( 0.310 0.387 0.000) 0.496 4.084 ( -2.418 -1.389 0.000) 2.788 4.128 ( -7.639 -4.409 0.000) 8.820 4.319 ( -3.047 -1.768 0.000) 3.523 4.503 ( -0.451 -0.241 0.000) 0.511 4.537 ( 0.260 -0.472 0.000) 0.539 4.572 ( 0.315 0.697 0.000) 0.765 4.667 ( -0.697 -0.336 0.000) 0.774 4.821 ( 0.047 0.038 0.000) 0.060 4.825 ( 0.127 0.049 0.000) 0.136 4.882 ( -0.530 -0.322 0.000) 0.620 4.892 ( -0.076 -0.012 0.000) 0.077 5.441 ( -0.809 -1.612 0.000) 1.804 5.449 ( -0.899 -0.050 0.000) 0.900 5.457 ( -0.960 -0.565 0.000) 1.114 5.489 ( -1.800 -0.297 0.000) 1.824 5.663 ( 1.546 0.888 0.000) 1.783 5.674 ( 1.415 0.718 0.000) 1.586 5.920 ( -1.868 -1.101 0.000) 2.168 5.947 ( -1.795 -0.976 0.000) 2.043 5.995 ( 0.012 -0.192 0.000) 0.193 6.005 ( -0.123 0.108 0.000) 0.164 6.058 ( 0.455 0.240 0.000) 0.514 6.137 ( -1.605 -0.922 0.000) 1.851 6.949 ( -1.494 -0.825 0.000) 1.706 6.991 ( -1.777 -1.032 0.000) 2.055 8.289 ( 0.450 -0.451 0.000) 0.637 8.329 ( 0.118 1.250 0.000) 1.256 8.350 ( 2.057 -0.019 0.000) 2.057 8.393 ( 2.571 2.226 0.000) 3.401 8.773 ( -2.984 -1.840 0.000) 3.506 8.806 ( -2.780 -1.422 0.000) 3.123 8.901 ( -0.083 -0.190 0.000) 0.207 8.920 ( 0.549 0.498 0.000) 0.742 9.028 ( -1.101 -0.443 0.000) 1.186 9.060 ( 0.369 -0.281 0.000) 0.464 9.094 ( 1.369 1.048 0.000) 1.724 9.099 ( 0.765 -0.331 0.000) 0.833 9.217 ( -0.244 3.243 0.000) 3.253 9.270 ( 5.936 0.502 0.000) 5.958 9.502 ( -2.930 -1.687 0.000) 3.381 9.672 ( -1.384 -0.808 0.000) 1.602 9.757 ( -1.768 -0.782 0.000) 1.933 9.823 ( -1.832 -1.068 0.000) 2.121 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 6.938 2.590 0.000) 7.405 0.674 ( 4.265 1.136 0.000) 4.414 0.847 ( 2.297 1.724 0.000) 2.872 0.902 ( 0.760 1.483 0.000) 1.666 1.043 ( -1.019 1.284 0.000) 1.639 1.143 ( 0.413 -0.730 0.000) 0.839 1.172 ( 6.150 4.196 0.000) 7.445 1.242 ( 0.559 2.011 0.000) 2.088 1.328 ( 0.673 -1.195 0.000) 1.371 1.354 ( -2.014 -2.098 0.000) 2.908 1.411 ( -0.232 1.730 0.000) 1.745 1.450 ( -4.922 -4.119 0.000) 6.418 1.959 ( -3.117 -3.985 0.000) 5.059 2.036 ( -2.025 0.538 0.000) 2.095 2.057 ( -2.743 -1.665 0.000) 3.209 2.173 ( -0.019 -3.570 0.000) 3.570 2.299 ( 0.085 4.418 0.000) 4.419 2.364 ( 0.290 -1.288 0.000) 1.320 2.384 ( 2.294 1.805 0.000) 2.919 2.403 ( -1.829 0.795 0.000) 1.994 2.430 ( -0.490 3.806 0.000) 3.837 2.432 ( -0.963 -0.440 0.000) 1.059 2.447 ( 4.255 -5.402 0.000) 6.877 2.530 ( 0.161 0.474 0.000) 0.501 2.531 ( -0.499 0.492 0.000) 0.701 2.567 ( 1.022 0.433 0.000) 1.110 2.647 ( 0.405 1.867 0.000) 1.910 2.677 ( -0.552 1.901 0.000) 1.980 2.841 ( 1.015 -3.617 0.000) 3.757 2.921 ( -0.024 1.496 0.000) 1.497 3.155 ( 2.159 1.051 0.000) 2.402 3.183 ( 1.293 0.628 0.000) 1.438 3.466 ( 2.674 1.744 0.000) 3.193 3.562 ( 5.576 3.217 0.000) 6.437 3.684 ( 0.535 0.057 0.000) 0.538 3.704 ( 1.556 1.248 0.000) 1.995 3.902 ( -0.074 -0.555 0.000) 0.560 3.964 ( 1.658 1.829 0.000) 2.468 3.984 ( -4.124 -2.347 0.000) 4.746 4.035 ( -1.865 -1.088 0.000) 2.160 4.043 ( -0.114 0.432 0.000) 0.447 4.052 ( 0.004 -1.275 0.000) 1.275 4.109 ( 2.116 1.628 0.000) 2.669 4.245 ( -3.245 -1.918 0.000) 3.769 4.495 ( -0.212 -0.068 0.000) 0.223 4.535 ( 0.167 -0.558 0.000) 0.583 4.586 ( 0.586 0.824 0.000) 1.011 4.644 ( -1.337 -0.680 0.000) 1.500 4.824 ( 0.080 0.167 0.000) 0.185 4.830 ( 0.393 0.046 0.000) 0.395 4.867 ( -0.722 -0.374 0.000) 0.813 4.891 ( -0.065 -0.017 0.000) 0.067 5.412 ( -0.593 -1.287 0.000) 1.417 5.432 ( -1.233 -0.391 0.000) 1.294 5.437 ( -0.242 -0.381 0.000) 0.451 5.460 ( -1.200 0.178 0.000) 1.213 5.695 ( 1.110 0.605 0.000) 1.264 5.701 ( 0.917 0.493 0.000) 1.041 5.885 ( -1.096 -0.651 0.000) 1.275 5.911 ( -1.261 -0.693 0.000) 1.439 5.994 ( 0.090 -0.078 0.000) 0.119 6.004 ( -0.163 0.034 0.000) 0.166 6.066 ( 0.326 0.160 0.000) 0.364 6.103 ( -1.275 -0.723 0.000) 1.465 6.922 ( -0.737 -0.367 0.000) 0.823 6.952 ( -1.428 -0.848 0.000) 1.660 8.295 ( 0.397 0.031 0.000) 0.398 8.333 ( 0.096 -0.322 0.000) 0.336 8.400 ( 2.335 1.501 0.000) 2.776 8.465 ( 2.941 2.209 0.000) 3.678 8.703 ( -2.755 -1.749 0.000) 3.264 8.734 ( -3.358 -1.758 0.000) 3.790 8.898 ( -0.018 -0.139 0.000) 0.141 8.937 ( 0.654 0.591 0.000) 0.881 9.004 ( -1.023 -0.506 0.000) 1.141 9.061 ( 0.143 -0.253 0.000) 0.291 9.107 ( 0.455 -0.238 0.000) 0.513 9.128 ( 1.234 0.868 0.000) 1.509 9.239 ( 0.218 1.273 0.000) 1.292 9.363 ( 3.496 0.898 0.000) 3.609 9.437 ( -2.367 -1.355 0.000) 2.728 9.639 ( -1.243 -0.670 0.000) 1.412 9.731 ( -0.769 -0.083 0.000) 0.774 9.784 ( -1.404 -0.878 0.000) 1.656 ======================= Grid point 4 (5/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.912 ( -0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 -0.000 0.000) 0.000 1.199 ( -0.000 -0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 -0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 -0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.447 ( -0.000 0.000 0.000) 0.000 2.459 ( 0.000 -0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 -0.000 0.000) 0.000 2.661 ( 0.000 -0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.998 ( -0.000 -0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 -0.000 0.000) 0.000 4.170 ( -0.000 -0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.609 ( -0.000 -0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 -0.000 0.000) 0.000 5.417 ( 0.000 -0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.002 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.916 ( 0.000 0.000 0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.332 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.664 ( 0.000 0.000 0.000) 0.000 8.684 ( 0.000 0.000 0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 8.948 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.145 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.407 ( 0.000 0.000 0.000) 0.000 9.624 ( 0.000 0.000 0.000) 0.000 9.725 ( 0.000 0.000 0.000) 0.000 9.766 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/24) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 5.272 10.923 0.000) 12.128 0.455 ( 5.846 10.340 0.000) 11.879 0.786 ( 10.520 12.944 0.000) 16.680 0.848 ( 1.824 7.642 0.000) 7.856 0.860 ( -2.966 -3.971 0.000) 4.957 1.009 ( 2.031 1.393 0.000) 2.463 1.020 ( 6.156 9.766 0.000) 11.545 1.174 ( -0.340 0.232 0.000) 0.412 1.315 ( -0.919 -0.224 0.000) 0.946 1.377 ( 2.521 2.853 0.000) 3.808 1.629 ( -7.888 -13.086 0.000) 15.279 1.694 ( -5.901 -10.173 0.000) 11.760 2.121 ( 1.366 -4.790 0.000) 4.981 2.124 ( -5.096 -2.367 0.000) 5.619 2.157 ( -0.615 -1.337 0.000) 1.471 2.212 ( 3.391 -1.524 0.000) 3.718 2.236 ( -7.054 1.271 0.000) 7.168 2.293 ( -0.455 -3.665 0.000) 3.693 2.338 ( 0.595 3.608 0.000) 3.657 2.384 ( 0.551 -4.012 0.000) 4.050 2.422 ( -0.183 -3.156 0.000) 3.161 2.456 ( 0.296 3.334 0.000) 3.347 2.461 ( -2.570 1.893 0.000) 3.192 2.533 ( 0.779 0.170 0.000) 0.798 2.545 ( 0.913 1.709 0.000) 1.937 2.556 ( 2.995 -0.135 0.000) 2.998 2.605 ( 0.449 -2.051 0.000) 2.100 2.654 ( 1.875 2.568 0.000) 3.180 2.813 ( -0.950 2.005 0.000) 2.218 2.909 ( 0.584 1.396 0.000) 1.513 3.094 ( 1.941 3.763 0.000) 4.234 3.125 ( 2.311 3.626 0.000) 4.300 3.303 ( 5.660 9.834 0.000) 11.346 3.356 ( 2.278 3.523 0.000) 4.195 3.612 ( 2.228 3.888 0.000) 4.481 3.656 ( 1.322 2.206 0.000) 2.572 3.902 ( -0.458 0.240 0.000) 0.517 3.922 ( 0.987 0.454 0.000) 1.086 4.037 ( -0.203 0.728 0.000) 0.756 4.048 ( 0.477 0.122 0.000) 0.492 4.076 ( 0.136 0.103 0.000) 0.170 4.098 ( -1.327 -2.303 0.000) 2.658 4.176 ( -4.627 -8.022 0.000) 9.261 4.337 ( -1.656 -2.861 0.000) 3.306 4.513 ( -0.082 -0.401 0.000) 0.410 4.528 ( -0.397 0.325 0.000) 0.513 4.570 ( 0.549 0.312 0.000) 0.631 4.670 ( -0.278 -0.566 0.000) 0.630 4.822 ( 0.031 0.050 0.000) 0.059 4.824 ( 0.016 0.044 0.000) 0.047 4.887 ( -0.217 -0.308 0.000) 0.377 4.891 ( -0.074 -0.210 0.000) 0.222 5.442 ( -1.190 -1.417 0.000) 1.850 5.462 ( -0.908 -0.560 0.000) 1.066 5.464 ( -0.013 -0.590 0.000) 0.590 5.496 ( -0.286 -1.691 0.000) 1.715 5.653 ( 0.866 1.491 0.000) 1.724 5.664 ( 0.654 1.310 0.000) 1.464 5.932 ( -1.155 -1.962 0.000) 2.277 5.958 ( -0.946 -1.760 0.000) 1.999 5.996 ( -0.267 -0.036 0.000) 0.269 6.005 ( 0.138 -0.133 0.000) 0.191 6.055 ( 0.315 0.578 0.000) 0.659 6.147 ( -0.911 -1.583 0.000) 1.826 6.958 ( -0.889 -1.588 0.000) 1.820 7.001 ( -1.001 -1.727 0.000) 1.996 8.294 ( -0.923 0.872 0.000) 1.270 8.314 ( 1.722 -0.192 0.000) 1.733 8.350 ( -0.425 2.096 0.000) 2.139 8.370 ( 2.164 1.624 0.000) 2.706 8.793 ( -1.775 -2.872 0.000) 3.376 8.818 ( -1.380 -2.681 0.000) 3.016 8.904 ( -0.133 0.061 0.000) 0.146 8.915 ( 0.353 0.278 0.000) 0.449 9.034 ( -0.424 -1.052 0.000) 1.134 9.062 ( -0.124 0.782 0.000) 0.792 9.082 ( 0.942 1.000 0.000) 1.374 9.124 ( -0.656 3.145 0.000) 3.213 9.162 ( 3.459 -0.464 0.000) 3.490 9.268 ( 1.302 4.821 0.000) 4.994 9.519 ( -1.630 -2.828 0.000) 3.264 9.682 ( -0.639 -1.079 0.000) 1.254 9.764 ( -1.165 -2.337 0.000) 2.611 9.834 ( -1.112 -1.916 0.000) 2.216 ======================= Grid point 11 (7/24) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 4.393 10.103 0.000) 11.017 0.635 ( 3.958 6.134 0.000) 7.300 0.791 ( 1.028 -3.381 0.000) 3.534 0.937 ( 0.684 5.999 0.000) 6.038 1.052 ( 0.633 -0.352 0.000) 0.724 1.066 ( 9.498 5.320 0.000) 10.887 1.182 ( -0.254 4.496 0.000) 4.503 1.205 ( 5.865 4.151 0.000) 7.185 1.292 ( -0.169 -2.021 0.000) 2.028 1.384 ( -6.767 -8.214 0.000) 10.643 1.449 ( 1.174 3.935 0.000) 4.106 1.492 ( -6.289 -7.598 0.000) 9.863 1.993 ( -5.162 -3.124 0.000) 6.034 2.096 ( -4.031 -1.637 0.000) 4.351 2.101 ( -0.389 -1.242 0.000) 1.302 2.143 ( -3.891 0.450 0.000) 3.917 2.260 ( 3.684 -2.353 0.000) 4.372 2.280 ( 4.224 -7.506 0.000) 8.613 2.334 ( 0.356 -4.272 0.000) 4.287 2.404 ( 0.826 5.950 0.000) 6.007 2.406 ( -0.501 -0.922 0.000) 1.050 2.461 ( -0.464 2.949 0.000) 2.985 2.483 ( -0.196 2.425 0.000) 2.433 2.536 ( 0.152 -0.004 0.000) 0.152 2.557 ( -1.371 -1.278 0.000) 1.874 2.598 ( 0.628 4.915 0.000) 4.955 2.622 ( 2.635 -0.982 0.000) 2.812 2.690 ( 0.637 -0.204 0.000) 0.669 2.818 ( -0.185 1.372 0.000) 1.385 2.924 ( 0.246 0.481 0.000) 0.541 3.160 ( 0.879 4.380 0.000) 4.468 3.189 ( 0.926 2.972 0.000) 3.113 3.437 ( 3.002 2.681 0.000) 4.025 3.492 ( 6.300 5.339 0.000) 8.258 3.678 ( 1.215 1.878 0.000) 2.237 3.697 ( 1.245 1.769 0.000) 2.163 3.898 ( -0.095 0.105 0.000) 0.142 3.950 ( 1.547 0.626 0.000) 1.668 4.025 ( -4.381 -4.978 0.000) 6.631 4.040 ( -0.290 0.071 0.000) 0.298 4.047 ( -1.635 -2.363 0.000) 2.874 4.054 ( 0.070 0.587 0.000) 0.591 4.092 ( 1.347 0.835 0.000) 1.585 4.271 ( -2.486 -2.897 0.000) 3.817 4.506 ( -0.577 0.359 0.000) 0.680 4.529 ( 0.113 0.126 0.000) 0.170 4.580 ( 0.580 -0.087 0.000) 0.587 4.653 ( -0.769 -1.110 0.000) 1.350 4.824 ( 0.096 0.066 0.000) 0.117 4.826 ( 0.160 0.263 0.000) 0.308 4.876 ( -0.633 -0.269 0.000) 0.688 4.888 ( 0.085 -0.419 0.000) 0.428 5.402 ( -1.051 -2.239 0.000) 2.473 5.430 ( -1.136 -1.573 0.000) 1.940 5.462 ( -0.436 0.559 0.000) 0.708 5.480 ( -0.510 -0.242 0.000) 0.564 5.683 ( 1.007 1.028 0.000) 1.439 5.690 ( 0.942 0.810 0.000) 1.242 5.895 ( -1.108 -1.205 0.000) 1.637 5.922 ( -1.170 -1.459 0.000) 1.870 5.992 ( -0.051 -0.094 0.000) 0.107 6.005 ( 0.003 -0.156 0.000) 0.156 6.063 ( 0.201 0.265 0.000) 0.333 6.114 ( -1.087 -1.237 0.000) 1.646 6.929 ( -0.773 -1.058 0.000) 1.311 6.964 ( -1.282 -1.566 0.000) 2.024 8.294 ( -0.074 0.671 0.000) 0.676 8.330 ( 0.306 -0.020 0.000) 0.307 8.381 ( 1.472 2.131 0.000) 2.589 8.431 ( 2.923 1.437 0.000) 3.257 8.725 ( -2.466 -2.816 0.000) 3.743 8.757 ( -2.165 -3.217 0.000) 3.878 8.902 ( -0.251 0.283 0.000) 0.378 8.927 ( 0.787 0.122 0.000) 0.796 9.012 ( -0.765 -1.047 0.000) 1.297 9.068 ( -0.331 1.057 0.000) 1.108 9.112 ( 1.395 0.636 0.000) 1.533 9.133 ( -1.417 3.314 0.000) 3.604 9.236 ( 3.732 0.746 0.000) 3.806 9.330 ( 0.943 3.502 0.000) 3.627 9.457 ( -2.113 -2.620 0.000) 3.365 9.652 ( -1.259 -1.228 0.000) 1.759 9.730 ( -0.187 -1.703 0.000) 1.713 9.790 ( -1.385 -2.230 0.000) 2.625 ======================= Grid point 12 (8/24) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 1.205 -0.663 0.000) 1.375 0.765 ( 1.525 9.405 0.000) 9.528 0.850 ( 4.229 -0.028 0.000) 4.229 0.962 ( -3.804 4.161 0.000) 5.638 1.015 ( -1.502 -2.693 0.000) 3.084 1.195 ( -2.277 -4.448 0.000) 4.997 1.213 ( 4.553 -0.538 0.000) 4.585 1.243 ( -1.674 8.113 0.000) 8.284 1.277 ( 1.103 -2.415 0.000) 2.655 1.350 ( 0.925 -2.800 0.000) 2.949 1.352 ( 1.135 -2.941 0.000) 3.152 1.477 ( -2.222 3.522 0.000) 4.164 1.919 ( -0.991 0.067 0.000) 0.993 2.024 ( -1.796 -1.635 0.000) 2.429 2.070 ( -3.486 2.686 0.000) 4.401 2.135 ( 1.928 -0.102 0.000) 1.930 2.259 ( 2.343 -6.773 0.000) 7.167 2.290 ( 4.391 -6.920 0.000) 8.196 2.316 ( 1.748 -3.522 0.000) 3.932 2.398 ( -0.073 0.810 0.000) 0.813 2.462 ( -3.101 1.602 0.000) 3.490 2.463 ( -0.194 4.331 0.000) 4.336 2.500 ( 0.068 1.220 0.000) 1.222 2.539 ( -0.412 0.778 0.000) 0.881 2.542 ( 1.153 0.396 0.000) 1.219 2.641 ( 0.592 -1.925 0.000) 2.013 2.649 ( -1.585 6.150 0.000) 6.351 2.675 ( -0.650 -1.245 0.000) 1.404 2.839 ( 0.890 1.328 0.000) 1.599 2.926 ( -0.427 0.266 0.000) 0.504 3.205 ( -0.433 3.213 0.000) 3.242 3.216 ( -0.601 2.321 0.000) 2.398 3.496 ( 1.078 1.382 0.000) 1.753 3.600 ( 2.675 0.340 0.000) 2.696 3.694 ( -0.267 0.841 0.000) 0.882 3.727 ( 0.316 0.870 0.000) 0.926 3.900 ( -0.089 0.448 0.000) 0.457 3.946 ( -1.185 -1.115 0.000) 1.627 3.987 ( 1.972 0.409 0.000) 2.014 4.006 ( -0.514 -1.711 0.000) 1.786 4.019 ( -0.946 -1.764 0.000) 2.001 4.067 ( -0.257 1.776 0.000) 1.794 4.137 ( 2.661 1.044 0.000) 2.859 4.199 ( -2.618 -2.592 0.000) 3.684 4.501 ( -0.507 0.553 0.000) 0.750 4.534 ( 0.148 0.586 0.000) 0.605 4.594 ( 1.173 -0.018 0.000) 1.173 4.622 ( -1.183 -1.503 0.000) 1.913 4.825 ( 0.027 -0.096 0.000) 0.100 4.836 ( 0.341 0.572 0.000) 0.666 4.862 ( -0.666 -0.213 0.000) 0.700 4.886 ( 0.192 -0.451 0.000) 0.490 5.372 ( 0.385 -2.194 0.000) 2.227 5.403 ( 0.108 -1.633 0.000) 1.636 5.459 ( -0.949 1.351 0.000) 1.651 5.472 ( -0.819 0.798 0.000) 1.143 5.704 ( 0.546 0.298 0.000) 0.622 5.708 ( 0.474 0.145 0.000) 0.496 5.874 ( -0.426 -0.362 0.000) 0.558 5.895 ( -0.418 -0.798 0.000) 0.901 5.992 ( 0.145 -0.151 0.000) 0.209 6.002 ( -0.061 -0.119 0.000) 0.133 6.070 ( 0.321 0.219 0.000) 0.389 6.089 ( -0.706 -0.643 0.000) 0.955 6.914 ( -0.076 -0.417 0.000) 0.424 6.933 ( -0.579 -0.965 0.000) 1.125 8.300 ( 0.067 0.200 0.000) 0.211 8.335 ( 0.009 0.724 0.000) 0.724 8.425 ( 1.253 0.821 0.000) 1.498 8.488 ( 2.338 -0.096 0.000) 2.340 8.666 ( -1.230 -1.691 0.000) 2.091 8.691 ( -1.649 -2.193 0.000) 2.744 8.901 ( -0.191 0.435 0.000) 0.475 8.940 ( 0.644 -0.284 0.000) 0.704 8.991 ( -0.475 -0.645 0.000) 0.801 9.072 ( -0.481 1.234 0.000) 1.324 9.137 ( 0.895 -0.008 0.000) 0.895 9.143 ( -1.471 3.489 0.000) 3.786 9.283 ( -1.056 3.356 0.000) 3.518 9.373 ( 2.150 -0.241 0.000) 2.163 9.407 ( -0.858 -1.547 0.000) 1.769 9.624 ( -0.486 -0.962 0.000) 1.078 9.722 ( 0.308 -0.647 0.000) 0.716 9.750 ( -0.153 -2.482 0.000) 2.487 ======================= Grid point 13 (9/24) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 1.921 0.141 0.000) 1.927 0.790 ( -8.278 4.856 0.000) 9.597 0.827 ( -3.346 -5.043 0.000) 6.052 0.940 ( -1.958 3.741 0.000) 4.222 1.014 ( 2.209 -0.035 0.000) 2.209 1.173 ( 1.817 -1.531 0.000) 2.376 1.211 ( -0.443 -3.467 0.000) 3.495 1.243 ( -6.243 5.783 0.000) 8.510 1.284 ( 2.570 -2.619 0.000) 3.669 1.324 ( 2.157 -3.042 0.000) 3.729 1.400 ( 3.393 -0.875 0.000) 3.504 1.465 ( -2.953 3.437 0.000) 4.531 1.955 ( 2.167 4.249 0.000) 4.770 2.015 ( 2.459 -1.179 0.000) 2.727 2.045 ( -1.962 1.983 0.000) 2.790 2.185 ( 2.072 2.691 0.000) 3.396 2.229 ( 1.820 -6.026 0.000) 6.295 2.281 ( 3.118 -7.594 0.000) 8.209 2.310 ( 2.383 -5.183 0.000) 5.705 2.412 ( -2.463 1.508 0.000) 2.888 2.430 ( 1.035 1.694 0.000) 1.985 2.483 ( -1.718 2.544 0.000) 3.069 2.506 ( -0.502 0.387 0.000) 0.634 2.530 ( -1.100 0.560 0.000) 1.234 2.566 ( -0.962 2.156 0.000) 2.360 2.607 ( -0.211 -3.834 0.000) 3.840 2.653 ( -4.272 4.523 0.000) 6.222 2.665 ( 0.213 -0.381 0.000) 0.437 2.864 ( 1.247 -0.846 0.000) 1.507 2.922 ( -0.995 1.679 0.000) 1.952 3.200 ( -2.374 1.560 0.000) 2.841 3.222 ( -1.700 2.099 0.000) 2.701 3.494 ( -1.894 -0.349 0.000) 1.926 3.600 ( -1.630 -2.124 0.000) 2.678 3.696 ( -0.426 0.804 0.000) 0.910 3.724 ( -1.165 -0.050 0.000) 1.166 3.905 ( 0.055 0.660 0.000) 0.662 3.946 ( 1.535 0.433 0.000) 1.595 3.976 ( -1.747 -1.894 0.000) 2.576 4.006 ( 1.743 -0.390 0.000) 1.786 4.021 ( 1.661 -0.028 0.000) 1.661 4.076 ( -0.686 1.543 0.000) 1.689 4.131 ( -2.444 -2.158 0.000) 3.261 4.201 ( 3.439 0.950 0.000) 3.568 4.500 ( -0.288 0.573 0.000) 0.641 4.545 ( -0.006 0.996 0.000) 0.996 4.586 ( -0.870 -1.646 0.000) 1.862 4.622 ( 1.696 0.216 0.000) 1.709 4.824 ( -0.033 -0.090 0.000) 0.096 4.838 ( -0.561 0.042 0.000) 0.563 4.860 ( 0.530 0.437 0.000) 0.687 4.886 ( 0.277 -0.393 0.000) 0.481 5.375 ( 2.022 -1.432 0.000) 2.478 5.406 ( 1.670 -0.817 0.000) 1.860 5.457 ( -0.900 1.419 0.000) 1.681 5.468 ( -0.704 1.094 0.000) 1.301 5.705 ( -0.515 -0.290 0.000) 0.591 5.708 ( -0.324 -0.340 0.000) 0.469 5.874 ( 0.540 0.201 0.000) 0.576 5.895 ( 0.874 -0.056 0.000) 0.875 5.993 ( 0.157 -0.174 0.000) 0.235 6.001 ( 0.035 -0.033 0.000) 0.048 6.070 ( -0.338 -0.160 0.000) 0.374 6.088 ( 0.909 0.287 0.000) 0.953 6.913 ( 0.362 -0.173 0.000) 0.401 6.933 ( 1.134 0.033 0.000) 1.135 8.301 ( -0.083 0.119 0.000) 0.145 8.341 ( -0.292 0.587 0.000) 0.656 8.423 ( -1.440 -0.619 0.000) 1.568 8.482 ( -1.511 -2.491 0.000) 2.913 8.668 ( 2.217 0.283 0.000) 2.235 8.689 ( 2.564 0.281 0.000) 2.579 8.903 ( -0.172 0.522 0.000) 0.549 8.937 ( -0.249 -0.872 0.000) 0.907 8.991 ( 0.738 0.079 0.000) 0.743 9.076 ( -0.566 1.232 0.000) 1.356 9.135 ( -0.571 -0.928 0.000) 1.090 9.150 ( -1.838 3.581 0.000) 4.026 9.265 ( -3.154 0.797 0.000) 3.253 9.390 ( -0.159 -0.414 0.000) 0.444 9.407 ( 1.759 -0.037 0.000) 1.760 9.623 ( 1.052 -0.152 0.000) 1.063 9.714 ( 0.292 -1.090 0.000) 1.128 9.753 ( 2.091 -0.805 0.000) 2.240 ======================= Grid point 14 (10/24) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -11.460 0.144 0.000) 11.461 0.651 ( -9.345 -1.250 0.000) 9.428 0.787 ( 4.751 -2.475 0.000) 5.358 0.911 ( -5.642 2.618 0.000) 6.220 1.033 ( -0.954 0.747 0.000) 1.212 1.076 ( -8.335 -4.776 0.000) 9.607 1.181 ( -4.992 -1.570 0.000) 5.233 1.190 ( -3.117 1.755 0.000) 3.577 1.304 ( 2.119 -1.843 0.000) 2.808 1.396 ( 9.689 0.902 0.000) 9.731 1.433 ( -4.049 2.143 0.000) 4.581 1.502 ( 8.735 0.935 0.000) 8.785 2.050 ( 4.669 0.895 0.000) 4.754 2.052 ( 0.832 2.140 0.000) 2.297 2.083 ( 4.110 3.016 0.000) 5.097 2.209 ( 0.314 -1.627 0.000) 1.657 2.241 ( 1.352 0.770 0.000) 1.555 2.258 ( 2.614 -5.720 0.000) 6.289 2.315 ( 4.876 -4.454 0.000) 6.604 2.391 ( -0.834 1.264 0.000) 1.515 2.432 ( -5.116 -0.038 0.000) 5.116 2.476 ( 0.583 1.837 0.000) 1.927 2.497 ( -0.918 -0.018 0.000) 0.918 2.529 ( 0.029 0.446 0.000) 0.446 2.556 ( -2.162 3.027 0.000) 3.719 2.576 ( 1.220 -3.190 0.000) 3.415 2.600 ( -4.957 1.842 0.000) 5.288 2.671 ( -0.200 0.763 0.000) 0.788 2.857 ( -0.110 -2.568 0.000) 2.570 2.922 ( -0.986 1.264 0.000) 1.603 3.161 ( -3.790 1.326 0.000) 4.015 3.191 ( -3.429 0.556 0.000) 3.474 3.432 ( -3.982 -1.115 0.000) 4.135 3.493 ( -7.682 -2.758 0.000) 8.162 3.683 ( -2.825 -0.693 0.000) 2.908 3.690 ( -1.517 0.465 0.000) 1.587 3.912 ( 0.220 -0.459 0.000) 0.509 3.932 ( -1.507 -0.151 0.000) 1.515 4.024 ( 6.482 1.321 0.000) 6.615 4.042 ( 0.661 0.185 0.000) 0.686 4.048 ( 2.898 0.233 0.000) 2.908 4.067 ( -1.821 -0.403 0.000) 1.865 4.082 ( -0.770 -0.315 0.000) 0.832 4.271 ( 3.721 0.679 0.000) 3.783 4.504 ( 0.064 0.618 0.000) 0.621 4.543 ( -0.612 -0.542 0.000) 0.818 4.570 ( 0.119 -0.071 0.000) 0.139 4.652 ( 1.368 0.187 0.000) 1.381 4.823 ( -0.061 0.038 0.000) 0.072 4.828 ( -0.392 -0.133 0.000) 0.414 4.876 ( 0.606 0.447 0.000) 0.753 4.887 ( 0.306 -0.275 0.000) 0.412 5.407 ( 2.614 -0.651 0.000) 2.694 5.438 ( 2.279 -0.263 0.000) 2.294 5.457 ( -0.373 0.919 0.000) 0.992 5.471 ( 0.041 0.969 0.000) 0.970 5.684 ( -1.424 -0.386 0.000) 1.475 5.691 ( -1.125 -0.446 0.000) 1.211 5.896 ( 1.596 0.341 0.000) 1.632 5.921 ( 1.839 0.313 0.000) 1.866 5.994 ( 0.166 -0.116 0.000) 0.203 6.002 ( 0.083 0.031 0.000) 0.088 6.064 ( -0.335 -0.064 0.000) 0.341 6.114 ( 1.621 0.332 0.000) 1.655 6.928 ( 1.322 0.185 0.000) 1.335 6.964 ( 1.982 0.312 0.000) 2.007 8.301 ( -0.087 0.314 0.000) 0.326 8.329 ( -1.041 -0.702 0.000) 1.256 8.387 ( -2.005 0.237 0.000) 2.019 8.418 ( -2.763 -1.691 0.000) 3.239 8.728 ( 3.638 0.616 0.000) 3.690 8.754 ( 3.853 0.411 0.000) 3.875 8.905 ( -0.169 0.314 0.000) 0.356 8.923 ( -0.416 -0.514 0.000) 0.661 9.011 ( 1.216 0.225 0.000) 1.237 9.075 ( -0.706 0.625 0.000) 0.943 9.107 ( -1.261 -0.856 0.000) 1.524 9.152 ( -2.122 3.820 0.000) 4.370 9.201 ( -2.669 -2.854 0.000) 3.907 9.353 ( -3.579 -0.381 0.000) 3.600 9.457 ( 3.331 0.528 0.000) 3.373 9.652 ( 1.760 0.518 0.000) 1.835 9.724 ( 1.784 -0.416 0.000) 1.832 9.791 ( 2.510 0.035 0.000) 2.510 ======================= Grid point 19 (11/24) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -3.136 -2.064 0.000) 3.755 0.797 ( 4.560 4.897 0.000) 6.692 0.827 ( 4.115 10.580 0.000) 11.352 1.014 ( -1.571 -2.844 0.000) 3.249 1.054 ( 6.387 3.406 0.000) 7.239 1.109 ( -1.606 1.240 0.000) 2.029 1.186 ( -1.623 -4.730 0.000) 5.001 1.250 ( -1.316 -1.531 0.000) 2.019 1.292 ( -0.214 -2.048 0.000) 2.059 1.313 ( 4.292 6.950 0.000) 8.168 1.365 ( -4.960 -4.661 0.000) 6.807 1.513 ( 1.713 1.792 0.000) 2.479 1.958 ( -3.924 -0.309 0.000) 3.936 2.051 ( -0.532 -3.842 0.000) 3.878 2.090 ( 3.084 0.819 0.000) 3.191 2.138 ( -1.613 -4.768 0.000) 5.033 2.186 ( -6.024 2.542 0.000) 6.538 2.216 ( 0.222 -1.610 0.000) 1.625 2.248 ( 1.616 -4.074 0.000) 4.383 2.414 ( -0.075 1.497 0.000) 1.499 2.492 ( 2.202 -3.248 0.000) 3.924 2.497 ( 0.181 2.298 0.000) 2.305 2.504 ( 0.261 0.323 0.000) 0.415 2.532 ( -2.324 2.657 0.000) 3.529 2.546 ( 1.236 1.477 0.000) 1.925 2.613 ( 2.096 0.271 0.000) 2.114 2.669 ( -0.016 -1.425 0.000) 1.425 2.700 ( 2.238 4.210 0.000) 4.768 2.833 ( -0.909 -0.295 0.000) 0.955 2.943 ( 0.243 1.131 0.000) 1.157 3.230 ( 1.818 2.074 0.000) 2.758 3.242 ( 0.577 2.211 0.000) 2.285 3.492 ( 1.732 2.726 0.000) 3.230 3.569 ( 1.111 1.985 0.000) 2.275 3.706 ( 0.276 0.944 0.000) 0.983 3.724 ( 0.815 0.795 0.000) 1.139 3.912 ( -0.011 1.039 0.000) 1.039 3.952 ( -1.024 -1.866 0.000) 2.129 3.956 ( 1.043 0.328 0.000) 1.093 4.000 ( -1.290 -2.187 0.000) 2.539 4.023 ( -0.816 -1.279 0.000) 1.517 4.092 ( -0.348 2.534 0.000) 2.558 4.105 ( 1.883 0.382 0.000) 1.921 4.209 ( -1.895 -3.159 0.000) 3.684 4.510 ( 0.266 0.112 0.000) 0.289 4.548 ( -0.601 1.617 0.000) 1.725 4.571 ( 0.896 -0.654 0.000) 1.110 4.624 ( -0.944 -1.710 0.000) 1.953 4.824 ( 0.036 -0.039 0.000) 0.053 4.837 ( 0.271 0.707 0.000) 0.757 4.869 ( -0.232 -0.570 0.000) 0.616 4.878 ( -0.224 -0.363 0.000) 0.426 5.358 ( -1.226 -1.886 0.000) 2.249 5.395 ( -1.103 -1.599 0.000) 1.943 5.474 ( 0.485 0.592 0.000) 0.766 5.482 ( 0.325 0.265 0.000) 0.420 5.701 ( 0.325 0.661 0.000) 0.737 5.703 ( 0.285 0.479 0.000) 0.558 5.877 ( -0.366 -0.599 0.000) 0.702 5.894 ( -0.642 -1.163 0.000) 1.329 5.990 ( -0.113 -0.088 0.000) 0.143 6.001 ( -0.008 -0.119 0.000) 0.120 6.069 ( 0.129 0.263 0.000) 0.293 6.092 ( -0.539 -0.959 0.000) 1.100 6.912 ( -0.255 -0.535 0.000) 0.592 6.933 ( -0.797 -1.330 0.000) 1.551 8.302 ( -0.069 0.035 0.000) 0.078 8.343 ( 0.249 1.070 0.000) 1.099 8.422 ( 0.751 1.688 0.000) 1.847 8.452 ( 1.285 0.866 0.000) 1.550 8.670 ( -1.482 -2.352 0.000) 2.780 8.693 ( -1.580 -2.895 0.000) 3.298 8.910 ( -0.011 0.454 0.000) 0.454 8.927 ( 0.325 -0.030 0.000) 0.326 8.992 ( -0.491 -0.874 0.000) 1.002 9.092 ( 0.223 1.070 0.000) 1.093 9.121 ( 0.526 0.390 0.000) 0.655 9.200 ( 0.204 2.405 0.000) 2.414 9.274 ( 4.218 3.142 0.000) 5.260 9.379 ( -1.047 1.175 0.000) 1.574 9.406 ( -1.237 -2.161 0.000) 2.491 9.622 ( -0.888 -1.770 0.000) 1.980 9.701 ( 0.079 -0.833 0.000) 0.837 9.743 ( -1.537 -2.191 0.000) 2.677 ======================= Grid point 20 (12/24) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 1.488 -1.820 0.000) 2.350 0.879 ( -2.039 2.438 0.000) 3.178 0.963 ( 1.697 -2.466 0.000) 2.994 0.972 ( -1.563 9.754 0.000) 9.878 1.027 ( -5.877 1.313 0.000) 6.022 1.126 ( 1.528 -2.568 0.000) 2.988 1.203 ( 3.641 1.758 0.000) 4.043 1.230 ( 0.888 -1.344 0.000) 1.611 1.231 ( -2.038 -6.035 0.000) 6.370 1.307 ( 4.102 -3.838 0.000) 5.618 1.412 ( -4.104 6.796 0.000) 7.939 1.517 ( -0.093 -0.143 0.000) 0.171 1.951 ( 1.924 1.403 0.000) 2.382 1.994 ( -2.352 0.313 0.000) 2.373 2.101 ( 3.784 -6.884 0.000) 7.856 2.123 ( -3.882 2.115 0.000) 4.421 2.162 ( 3.041 2.285 0.000) 3.803 2.205 ( 0.821 -2.020 0.000) 2.180 2.236 ( 0.925 -4.081 0.000) 4.184 2.431 ( 0.524 1.911 0.000) 1.981 2.459 ( -1.546 -1.453 0.000) 2.121 2.505 ( -0.178 0.508 0.000) 0.538 2.510 ( 0.075 0.047 0.000) 0.089 2.559 ( 0.788 0.871 0.000) 1.175 2.571 ( -0.905 1.489 0.000) 1.743 2.623 ( -1.216 0.638 0.000) 1.373 2.653 ( 0.392 -1.134 0.000) 1.199 2.743 ( -1.441 2.602 0.000) 2.974 2.825 ( 0.913 -1.272 0.000) 1.566 2.953 ( -0.507 1.144 0.000) 1.251 3.253 ( -1.296 1.576 0.000) 2.041 3.261 ( -0.369 1.326 0.000) 1.377 3.527 ( -1.091 1.818 0.000) 2.120 3.580 ( 1.077 -1.837 0.000) 2.129 3.714 ( -0.507 1.038 0.000) 1.155 3.732 ( 0.068 -0.324 0.000) 0.331 3.923 ( -0.751 1.677 0.000) 1.838 3.942 ( -0.351 0.540 0.000) 0.644 3.968 ( 0.749 -1.953 0.000) 2.092 3.972 ( 0.863 -1.448 0.000) 1.685 4.003 ( 0.096 0.031 0.000) 0.101 4.106 ( -0.816 2.039 0.000) 2.197 4.147 ( -1.252 -1.954 0.000) 2.321 4.151 ( 2.214 -0.227 0.000) 2.226 4.512 ( -0.312 0.411 0.000) 0.516 4.557 ( -0.165 1.511 0.000) 1.520 4.584 ( -0.368 -1.395 0.000) 1.442 4.594 ( 0.937 -0.675 0.000) 1.154 4.823 ( 0.006 -0.041 0.000) 0.042 4.848 ( -0.171 0.536 0.000) 0.563 4.859 ( -0.087 -0.082 0.000) 0.119 4.875 ( 0.298 -0.495 0.000) 0.577 5.337 ( 0.638 -1.042 0.000) 1.222 5.377 ( 0.496 -0.778 0.000) 0.923 5.481 ( -0.468 0.725 0.000) 0.863 5.485 ( -0.275 0.420 0.000) 0.502 5.707 ( 0.025 0.057 0.000) 0.062 5.708 ( -0.012 -0.055 0.000) 0.056 5.872 ( -0.060 0.124 0.000) 0.138 5.881 ( 0.311 -0.564 0.000) 0.644 5.989 ( 0.074 -0.100 0.000) 0.124 6.000 ( 0.016 -0.055 0.000) 0.058 6.074 ( -0.037 0.100 0.000) 0.106 6.079 ( 0.123 -0.244 0.000) 0.273 6.909 ( -0.003 -0.064 0.000) 0.064 6.917 ( 0.350 -0.551 0.000) 0.653 8.301 ( 0.008 0.008 0.000) 0.011 8.354 ( -0.268 0.754 0.000) 0.800 8.439 ( -0.430 0.784 0.000) 0.895 8.467 ( 0.633 -1.538 0.000) 1.663 8.646 ( 0.191 -0.254 0.000) 0.318 8.658 ( 0.574 -1.018 0.000) 1.169 8.914 ( -0.290 0.694 0.000) 0.752 8.929 ( 0.249 -0.674 0.000) 0.719 8.982 ( 0.146 -0.242 0.000) 0.283 9.101 ( -0.685 1.416 0.000) 1.573 9.128 ( 0.371 -0.823 0.000) 0.903 9.218 ( -1.431 3.023 0.000) 3.344 9.342 ( -3.692 0.680 0.000) 3.754 9.364 ( 2.786 0.725 0.000) 2.879 9.383 ( 0.408 -0.714 0.000) 0.822 9.600 ( 0.595 -1.211 0.000) 1.349 9.704 ( -0.399 -1.339 0.000) 1.397 9.710 ( 1.363 -0.486 0.000) 1.447 ======================= Grid point 73 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 -0.000 13.326) 13.326 0.280 ( 0.000 0.000 13.326) 13.326 0.552 ( 0.000 0.000 -12.184) 12.184 0.552 ( -0.000 0.000 -12.184) 12.184 0.553 ( 0.000 0.000 24.505) 24.505 0.983 ( -0.000 -0.000 -15.387) 15.387 1.115 ( 0.000 0.000 8.145) 8.145 1.115 ( 0.000 -0.000 8.145) 8.145 1.257 ( -0.000 -0.000 -4.925) 4.925 1.257 ( 0.000 0.000 -4.925) 4.925 1.995 ( 0.000 -0.000 2.126) 2.126 2.046 ( 0.000 -0.000 -2.278) 2.278 2.128 ( 0.000 -0.000 0.160) 0.160 2.132 ( 0.000 0.000 -0.178) 0.178 2.228 ( -0.000 0.000 3.164) 3.164 2.228 ( 0.000 0.000 3.164) 3.164 2.311 ( 0.000 -0.000 -4.155) 4.155 2.311 ( -0.000 0.000 -4.155) 4.155 2.356 ( -0.000 0.000 0.891) 0.891 2.356 ( 0.000 0.000 0.891) 0.891 2.374 ( -0.000 -0.000 -0.680) 0.680 2.374 ( -0.000 -0.000 -0.680) 0.680 2.446 ( 0.000 0.000 0.546) 0.546 2.477 ( 0.000 0.000 -1.884) 1.884 2.581 ( -0.000 0.000 1.083) 1.083 2.581 ( -0.000 0.000 1.083) 1.083 2.598 ( 0.000 0.000 -0.465) 0.465 2.598 ( -0.000 0.000 -0.465) 0.465 2.861 ( 0.000 0.000 7.325) 7.325 3.005 ( 0.000 0.000 -5.413) 5.413 3.023 ( -0.000 0.000 0.694) 0.694 3.023 ( 0.000 -0.000 0.694) 0.694 3.036 ( -0.000 0.000 -0.389) 0.389 3.036 ( -0.000 0.000 -0.389) 0.389 3.531 ( 0.000 -0.000 2.028) 2.028 3.579 ( -0.000 0.000 -2.108) 2.108 3.934 ( 0.000 -0.000 2.636) 2.636 3.934 ( -0.000 0.000 2.636) 2.636 3.999 ( -0.000 -0.000 -3.064) 3.064 3.999 ( 0.000 -0.000 -3.064) 3.064 4.194 ( 0.000 0.000 3.886) 3.886 4.294 ( 0.000 0.000 -5.335) 5.335 4.488 ( 0.000 0.000 3.238) 3.238 4.529 ( 0.000 0.000 0.165) 0.165 4.529 ( 0.000 0.000 0.165) 0.165 4.530 ( -0.000 -0.000 0.020) 0.020 4.530 ( 0.000 -0.000 0.020) 0.020 4.538 ( 0.000 0.000 -1.519) 1.519 4.842 ( 0.000 0.000 1.606) 1.606 4.842 ( 0.000 0.000 1.606) 1.606 4.877 ( 0.000 -0.000 -1.430) 1.430 4.877 ( 0.000 -0.000 -1.430) 1.430 5.474 ( 0.000 -0.000 0.232) 0.232 5.474 ( 0.000 0.000 0.232) 0.232 5.479 ( 0.000 0.000 -0.248) 0.248 5.479 ( 0.000 0.000 -0.248) 0.248 5.619 ( 0.000 0.000 0.365) 0.365 5.628 ( -0.000 0.000 -0.351) 0.351 6.001 ( -0.000 0.000 0.117) 0.117 6.001 ( -0.000 0.000 0.117) 0.117 6.003 ( 0.000 0.000 -0.114) 0.114 6.003 ( -0.000 0.000 -0.114) 0.114 6.169 ( -0.000 0.000 0.501) 0.501 6.181 ( 0.000 -0.000 -0.502) 0.502 7.010 ( 0.000 0.000 0.892) 0.892 7.031 ( 0.000 0.000 -0.904) 0.904 8.299 ( -0.000 0.000 0.633) 0.633 8.299 ( -0.000 -0.000 0.633) 0.633 8.315 ( 0.000 -0.000 -0.698) 0.698 8.315 ( -0.000 -0.000 -0.698) 0.698 8.870 ( 0.000 0.000 0.054) 0.054 8.871 ( 0.000 0.000 -0.056) 0.056 8.931 ( 0.000 0.000 2.217) 2.217 8.931 ( 0.000 -0.000 2.217) 2.217 8.991 ( -0.000 0.000 -3.346) 3.346 8.991 ( -0.000 0.000 -3.346) 3.346 9.136 ( 0.000 -0.000 2.702) 2.702 9.136 ( 0.000 -0.000 2.702) 2.702 9.181 ( 0.000 -0.000 -1.509) 1.509 9.181 ( 0.000 0.000 -1.509) 1.509 9.524 ( 0.000 0.000 1.532) 1.532 9.562 ( -0.000 0.000 -1.780) 1.780 9.840 ( 0.000 0.000 1.261) 1.261 9.865 ( 0.000 -0.000 -1.001) 1.001 ======================= Grid point 74 (14/24) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 6.696 3.679 10.064) 12.635 0.418 ( 8.021 4.890 10.051) 13.758 0.601 ( 3.948 2.049 -10.821) 11.699 0.649 ( 6.375 3.770 -11.348) 13.551 0.700 ( 11.614 6.746 16.088) 20.957 1.015 ( 3.436 2.012 -9.899) 10.670 1.108 ( -0.489 -0.370 7.573) 7.598 1.134 ( 1.451 0.934 6.953) 7.164 1.256 ( 0.055 -0.247 -5.481) 5.487 1.275 ( 1.349 1.060 -5.192) 5.468 1.809 ( -10.387 -5.991 0.167) 11.992 1.841 ( -12.890 -7.523 -1.743) 15.026 2.142 ( 0.893 0.300 0.447) 1.043 2.150 ( 0.779 0.281 -0.511) 0.973 2.201 ( -2.793 -0.326 3.032) 4.135 2.227 ( -1.167 -1.754 -1.404) 2.532 2.250 ( -3.566 -0.176 -1.274) 3.791 2.288 ( -0.432 -1.736 -1.979) 2.667 2.349 ( -2.511 0.927 -0.754) 2.781 2.363 ( 0.885 -2.511 -1.494) 3.053 2.395 ( 2.079 0.635 0.612) 2.259 2.406 ( 0.407 0.035 -0.543) 0.679 2.479 ( 0.280 0.364 -0.221) 0.509 2.494 ( 0.419 -0.298 -1.204) 1.310 2.560 ( -1.293 1.173 1.824) 2.524 2.589 ( -0.831 0.941 -0.803) 1.490 2.634 ( 4.239 1.527 3.572) 5.750 2.680 ( 4.130 1.669 0.179) 4.458 2.852 ( 0.030 0.146 3.475) 3.478 2.897 ( -2.543 -1.862 0.063) 3.152 3.043 ( 1.852 1.244 0.966) 2.431 3.065 ( 2.211 1.214 -0.936) 2.691 3.151 ( 9.121 5.233 1.452) 10.615 3.212 ( 8.091 4.732 -4.363) 10.339 3.571 ( 3.160 1.826 1.852) 4.093 3.611 ( 2.478 1.433 -1.478) 3.221 3.934 ( 0.074 -0.042 2.653) 2.655 3.940 ( 0.400 0.337 2.598) 2.650 3.999 ( 0.077 -0.062 -3.113) 3.115 4.005 ( 0.331 0.276 -3.020) 3.050 4.152 ( -3.981 -2.299 3.970) 6.074 4.245 ( -4.732 -2.731 -4.468) 7.058 4.291 ( -7.867 -4.537 7.744) 11.935 4.376 ( -5.362 -3.091 -1.363) 6.337 4.522 ( -0.406 -0.212 0.523) 0.695 4.532 ( 0.018 -0.088 -0.350) 0.361 4.581 ( 1.494 0.922 2.281) 2.878 4.636 ( 1.399 0.815 -2.741) 3.183 4.841 ( -0.089 -0.064 1.560) 1.564 4.844 ( 0.026 0.027 1.626) 1.626 4.875 ( -0.183 -0.118 -1.395) 1.412 4.878 ( 0.007 0.017 -1.367) 1.367 5.465 ( -0.550 -0.559 0.214) 0.813 5.469 ( -0.801 -0.340 -0.122) 0.879 5.475 ( -0.407 -0.321 0.057) 0.522 5.486 ( 0.092 0.269 -1.191) 1.224 5.633 ( 1.124 0.646 0.314) 1.333 5.641 ( 1.049 0.593 -0.332) 1.250 5.979 ( -1.838 -1.122 0.340) 2.180 5.984 ( -1.481 -0.756 -0.103) 1.665 5.999 ( -0.032 -0.143 0.171) 0.225 6.003 ( -0.041 0.063 -0.179) 0.193 6.119 ( -2.201 -1.271 3.456) 4.290 6.161 ( -1.440 -0.831 -1.015) 1.948 6.993 ( -1.314 -0.756 0.896) 1.761 7.015 ( -1.258 -0.726 -0.967) 1.745 8.298 ( 0.204 -0.406 0.790) 0.912 8.311 ( 0.156 1.346 0.323) 1.393 8.321 ( 1.266 -0.413 -0.567) 1.447 8.331 ( 1.167 1.086 -0.803) 1.785 8.838 ( -2.340 -1.364 0.115) 2.711 8.843 ( -1.904 -1.087 -0.408) 2.230 8.931 ( 0.018 -0.083 2.317) 2.318 8.940 ( 0.608 0.456 2.663) 2.770 8.993 ( 0.204 -0.042 -3.428) 3.434 9.009 ( 1.165 0.841 -3.617) 3.892 9.141 ( 0.028 0.256 3.087) 3.098 9.148 ( -0.867 -1.110 4.075) 4.312 9.177 ( 1.672 2.465 1.044) 3.156 9.190 ( 1.444 -0.341 -1.413) 2.049 9.548 ( -0.967 -0.572 -0.436) 1.205 9.585 ( 2.691 1.586 -4.853) 5.771 9.817 ( -1.754 -1.009 1.370) 2.444 9.846 ( -1.530 -0.884 -1.148) 2.107 ======================= Grid point 75 (15/24) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 6.737 3.831 6.045) 9.829 0.601 ( 7.568 4.828 6.732) 11.220 0.693 ( 3.397 1.625 -7.543) 8.431 0.781 ( 5.629 2.329 -8.405) 10.380 0.979 ( 9.915 6.257 6.212) 13.268 1.087 ( -0.070 -0.665 0.891) 1.114 1.137 ( 3.340 3.251 1.882) 5.027 1.192 ( 4.655 2.853 6.017) 8.125 1.261 ( 1.278 -0.132 -5.484) 5.633 1.316 ( 1.384 1.641 -5.301) 5.720 1.558 ( -10.495 -6.374 0.625) 12.295 1.587 ( -8.612 -5.169 -2.453) 10.340 2.077 ( -4.180 -4.646 0.079) 6.250 2.095 ( -3.960 -2.451 -1.088) 4.783 2.167 ( -3.137 0.147 4.411) 5.415 2.219 ( -0.760 -0.064 0.366) 0.846 2.237 ( -0.065 2.619 -0.654) 2.701 2.284 ( 0.966 0.529 -4.633) 4.763 2.322 ( 0.452 0.610 -0.164) 0.776 2.356 ( 1.527 -2.226 -2.884) 3.950 2.407 ( 0.530 -0.679 0.366) 0.936 2.423 ( 1.792 -1.358 -0.823) 2.394 2.471 ( 0.335 -1.273 0.829) 1.555 2.485 ( 0.345 -0.805 -0.746) 1.151 2.566 ( -1.816 4.304 1.685) 4.966 2.603 ( -0.641 3.490 -1.494) 3.850 2.674 ( -0.542 -0.510 5.341) 5.393 2.715 ( 0.818 -0.855 2.090) 2.402 2.862 ( 1.144 -1.734 1.032) 2.319 2.885 ( 0.738 0.906 -1.081) 1.592 3.104 ( 2.967 1.611 0.719) 3.452 3.124 ( 2.598 1.597 -1.033) 3.220 3.371 ( 8.560 5.052 0.046) 9.940 3.378 ( 6.487 3.830 -0.600) 7.557 3.654 ( 3.514 2.025 1.372) 4.281 3.672 ( 2.316 1.378 -0.042) 2.695 3.939 ( 0.715 -0.362 2.590) 2.711 3.947 ( -0.529 0.817 2.064) 2.281 3.994 ( -1.357 -0.800 -2.653) 3.086 4.009 ( 0.320 -0.323 -2.692) 2.730 4.065 ( -1.391 -0.664 0.517) 1.626 4.100 ( -6.123 -3.536 -2.192) 7.403 4.190 ( -2.721 -1.534 5.419) 6.254 4.283 ( -3.277 -1.889 -3.250) 4.987 4.513 ( -0.307 -0.157 0.828) 0.897 4.530 ( 0.060 -0.297 -0.644) 0.711 4.599 ( 0.147 0.310 2.163) 2.190 4.645 ( -0.301 -0.100 -1.912) 1.938 4.839 ( -0.081 -0.083 1.363) 1.368 4.844 ( -0.001 0.017 1.593) 1.593 4.868 ( -0.397 -0.250 -1.225) 1.312 4.878 ( -0.058 0.005 -1.315) 1.316 5.444 ( -0.708 -1.441 0.288) 1.631 5.450 ( -0.542 -0.947 -0.135) 1.099 5.458 ( -1.306 0.130 0.350) 1.359 5.474 ( -1.358 0.037 -1.031) 1.705 5.665 ( 1.529 0.862 0.201) 1.766 5.671 ( 1.445 0.777 -0.256) 1.661 5.931 ( -2.027 -1.192 0.737) 2.464 5.943 ( -1.889 -1.060 -0.395) 2.202 5.997 ( -0.021 -0.115 0.230) 0.258 6.003 ( -0.093 0.047 -0.230) 0.252 6.089 ( -0.719 -0.423 2.207) 2.359 6.126 ( -1.486 -0.856 -1.114) 2.045 6.958 ( -1.547 -0.872 0.865) 1.976 6.979 ( -1.676 -0.968 -0.950) 2.156 8.299 ( 0.351 -0.316 0.879) 0.998 8.320 ( 0.143 0.253 -0.883) 0.930 8.356 ( 2.169 1.105 0.722) 2.539 8.378 ( 2.378 1.893 -1.167) 3.256 8.776 ( -2.938 -1.756 0.355) 3.442 8.789 ( -2.779 -1.557 -0.932) 3.319 8.930 ( 0.056 -0.184 2.515) 2.522 8.958 ( 0.753 0.743 3.282) 3.448 8.996 ( 0.200 -0.126 -3.564) 3.572 9.040 ( 1.281 0.976 -3.980) 4.294 9.115 ( -1.360 -0.722 6.281) 6.467 9.156 ( 0.620 0.364 2.848) 2.937 9.205 ( 0.403 1.215 -1.377) 1.880 9.234 ( 2.033 -0.196 -3.815) 4.327 9.531 ( -0.310 -0.176 3.097) 3.118 9.619 ( 0.460 0.449 -4.470) 4.516 9.771 ( -2.023 -1.128 1.375) 2.693 9.803 ( -1.970 -1.160 -1.496) 2.733 ======================= Grid point 76 (16/24) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 4.247 2.885 2.783) 5.840 0.736 ( 1.633 -0.518 -0.452) 1.772 0.770 ( 5.614 4.785 1.446) 7.517 0.895 ( 5.170 0.770 -5.661) 7.705 1.049 ( -0.828 -0.858 3.679) 3.868 1.133 ( 2.348 0.868 -3.403) 4.225 1.163 ( -2.533 1.044 2.718) 3.859 1.264 ( -3.370 0.781 -5.264) 6.299 1.315 ( 2.160 1.510 4.477) 5.195 1.362 ( 4.299 0.597 -0.282) 4.349 1.403 ( -1.508 -1.208 1.264) 2.309 1.448 ( -2.311 -1.752 -1.699) 3.361 1.964 ( -3.255 -3.642 1.140) 5.016 2.010 ( -2.752 -2.127 -2.525) 4.298 2.120 ( -2.035 0.414 5.496) 5.875 2.189 ( -0.809 -1.544 0.781) 1.910 2.250 ( -0.555 1.456 -2.626) 3.054 2.290 ( -0.686 0.539 -5.989) 6.052 2.376 ( 2.184 0.123 -0.064) 2.188 2.382 ( 2.696 0.726 -0.317) 2.810 2.415 ( 0.798 -0.147 0.493) 0.950 2.445 ( 0.914 1.448 -1.748) 2.447 2.470 ( 0.482 -0.405 1.591) 1.711 2.495 ( 1.976 -2.508 -0.584) 3.246 2.575 ( -1.935 4.159 2.024) 5.014 2.611 ( -0.640 -0.513 0.549) 0.987 2.659 ( -1.047 2.179 2.392) 3.401 2.704 ( -0.371 -1.814 0.158) 1.858 2.861 ( 0.865 -1.687 1.931) 2.706 2.903 ( 0.255 0.618 -1.634) 1.766 3.162 ( 1.962 1.075 0.519) 2.296 3.174 ( 1.550 0.882 -0.638) 1.895 3.485 ( 3.055 1.884 1.885) 4.054 3.534 ( 4.631 2.668 -2.296) 5.817 3.706 ( 0.724 0.413 1.373) 1.606 3.716 ( 1.635 1.015 0.594) 2.014 3.923 ( -1.976 0.168 0.545) 2.056 3.933 ( -1.148 -2.354 -0.476) 2.662 3.962 ( -0.344 0.784 -1.232) 1.501 4.003 ( 0.067 -0.588 -2.083) 2.166 4.043 ( 1.014 0.213 1.578) 1.888 4.086 ( 1.925 1.393 -1.782) 2.970 4.135 ( -2.254 -1.189 4.129) 4.852 4.212 ( -2.980 -1.731 -2.927) 4.521 4.509 ( -0.069 -0.033 1.048) 1.051 4.529 ( 0.172 -0.334 -0.678) 0.775 4.601 ( -0.028 0.301 1.314) 1.349 4.630 ( -0.938 -0.433 -1.228) 1.605 4.838 ( 0.082 0.038 0.901) 0.905 4.844 ( 0.029 -0.062 1.434) 1.435 4.858 ( -0.465 -0.219 -0.788) 0.941 4.876 ( -0.055 -0.003 -1.275) 1.277 5.417 ( -0.638 -1.250 0.436) 1.470 5.428 ( -0.788 -1.093 -0.456) 1.422 5.442 ( -0.707 0.257 0.427) 0.865 5.453 ( -0.992 0.289 -0.577) 1.184 5.696 ( 1.071 0.586 0.120) 1.227 5.699 ( 0.976 0.530 -0.150) 1.121 5.893 ( -1.187 -0.698 0.659) 1.527 5.906 ( -1.252 -0.709 -0.470) 1.514 5.997 ( 0.028 -0.045 0.204) 0.211 6.001 ( -0.098 0.015 -0.194) 0.218 6.078 ( -0.239 -0.154 0.967) 1.008 6.096 ( -1.008 -0.577 -0.618) 1.316 6.929 ( -0.894 -0.481 0.621) 1.190 6.944 ( -1.237 -0.720 -0.656) 1.575 8.304 ( 0.305 -0.037 0.759) 0.819 8.323 ( 0.155 -0.216 -0.885) 0.924 8.412 ( 2.388 1.605 1.104) 3.082 8.443 ( 2.665 1.935 -1.682) 3.698 8.707 ( -2.801 -1.715 0.406) 3.309 8.721 ( -3.006 -1.701 -0.880) 3.564 8.929 ( 0.020 -0.119 2.620) 2.623 8.980 ( 0.791 0.736 3.732) 3.885 8.997 ( 0.056 -0.101 -3.598) 3.600 9.069 ( 0.816 0.405 -2.990) 3.126 9.086 ( -0.877 -0.442 5.297) 5.387 9.169 ( 0.296 0.696 2.952) 3.048 9.218 ( -0.036 0.521 -2.386) 2.442 9.245 ( 0.514 -1.175 -6.658) 6.780 9.536 ( 0.577 0.394 5.343) 5.388 9.621 ( -0.288 0.098 -2.321) 2.340 9.735 ( -1.056 -0.503 0.691) 1.359 9.762 ( -1.439 -0.931 -1.628) 2.364 ======================= Grid point 77 (17/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 0.000 1.263) 1.263 0.734 ( 0.000 0.000 0.403) 0.403 0.861 ( 0.000 0.000 1.104) 1.104 0.944 ( 0.000 0.000 -5.252) 5.252 1.040 ( -0.000 0.000 7.485) 7.485 1.113 ( 0.000 -0.000 0.007) 0.007 1.172 ( -0.000 -0.000 -4.742) 4.742 1.198 ( 0.000 0.000 -6.456) 6.456 1.331 ( 0.000 -0.000 5.130) 5.130 1.402 ( 0.000 0.000 0.314) 0.314 1.426 ( -0.000 0.000 1.362) 1.362 1.429 ( 0.000 0.000 -0.080) 0.080 1.915 ( 0.000 0.000 1.380) 1.380 1.973 ( 0.000 0.000 -3.237) 3.237 2.106 ( 0.000 0.000 5.777) 5.777 2.174 ( 0.000 0.000 0.911) 0.911 2.254 ( 0.000 0.000 -2.993) 2.993 2.283 ( 0.000 0.000 -6.429) 6.429 2.397 ( 0.000 0.000 0.745) 0.745 2.411 ( -0.000 0.000 -0.529) 0.529 2.423 ( 0.000 -0.000 1.578) 1.578 2.467 ( 0.000 -0.000 -1.580) 1.580 2.477 ( 0.000 0.000 1.361) 1.361 2.493 ( 0.000 -0.000 -0.552) 0.552 2.586 ( 0.000 -0.000 2.747) 2.747 2.592 ( 0.000 0.000 0.552) 0.552 2.668 ( 0.000 -0.000 -0.173) 0.173 2.684 ( 0.000 0.000 -0.045) 0.045 2.860 ( 0.000 0.000 2.491) 2.491 2.907 ( 0.000 0.000 -1.789) 1.789 3.187 ( 0.000 0.000 0.151) 0.151 3.190 ( 0.000 0.000 -0.118) 0.118 3.520 ( 0.000 0.000 2.245) 2.245 3.584 ( 0.000 0.000 -3.207) 3.207 3.712 ( 0.000 0.000 1.828) 1.828 3.734 ( 0.000 0.000 0.166) 0.166 3.904 ( 0.000 0.000 -1.016) 1.016 3.911 ( 0.000 -0.000 0.069) 0.069 3.966 ( 0.000 0.000 -0.488) 0.488 4.005 ( 0.000 -0.000 -2.217) 2.217 4.073 ( -0.000 -0.000 3.448) 3.448 4.090 ( 0.000 0.000 2.995) 2.995 4.142 ( -0.000 -0.000 -2.516) 2.516 4.148 ( 0.000 0.000 -2.233) 2.233 4.509 ( 0.000 0.000 1.165) 1.165 4.529 ( 0.000 0.000 -0.563) 0.563 4.609 ( 0.000 0.000 0.034) 0.034 4.612 ( 0.000 0.000 -0.225) 0.225 4.841 ( 0.000 0.000 0.396) 0.396 4.843 ( 0.000 -0.000 1.295) 1.295 4.852 ( 0.000 0.000 -0.236) 0.236 4.876 ( 0.000 0.000 -1.253) 1.253 5.405 ( 0.000 -0.000 0.369) 0.369 5.413 ( 0.000 -0.000 -0.364) 0.364 5.437 ( 0.000 0.000 0.344) 0.344 5.446 ( 0.000 0.000 -0.441) 0.441 5.709 ( 0.000 0.000 0.058) 0.058 5.711 ( 0.000 0.000 -0.075) 0.075 5.879 ( 0.000 0.000 0.593) 0.593 5.891 ( 0.000 0.000 -0.448) 0.448 5.997 ( 0.000 0.000 0.152) 0.152 6.000 ( 0.000 0.000 -0.134) 0.134 6.077 ( 0.000 0.000 0.315) 0.315 6.083 ( 0.000 0.000 -0.146) 0.146 6.920 ( 0.000 0.000 0.363) 0.363 6.928 ( 0.000 0.000 -0.377) 0.377 8.307 ( 0.000 0.000 0.626) 0.626 8.323 ( 0.000 0.000 -0.746) 0.746 8.447 ( 0.000 0.000 1.230) 1.230 8.484 ( 0.000 0.000 -2.082) 2.082 8.667 ( 0.000 0.000 0.329) 0.329 8.677 ( 0.000 0.000 -0.545) 0.545 8.928 ( 0.000 0.000 2.641) 2.641 8.993 ( 0.000 0.000 3.930) 3.930 8.997 ( 0.000 0.000 -3.623) 3.623 9.065 ( 0.000 0.000 5.084) 5.084 9.089 ( 0.000 0.000 -2.765) 2.765 9.177 ( 0.000 0.000 3.131) 3.131 9.216 ( 0.000 0.000 -4.917) 4.917 9.244 ( 0.000 0.000 -5.260) 5.260 9.546 ( 0.000 0.000 5.575) 5.575 9.618 ( 0.000 0.000 -1.244) 1.244 9.725 ( 0.000 0.000 0.138) 0.138 9.743 ( 0.000 0.000 -1.602) 1.602 ======================= Grid point 83 (18/24) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 4.588 8.396 6.916) 11.806 0.546 ( 4.596 6.991 7.209) 11.044 0.685 ( 2.711 5.335 -8.407) 10.320 0.743 ( 2.487 5.212 -9.520) 11.134 0.903 ( 6.857 11.231 9.111) 16.005 1.078 ( -0.652 -0.692 -0.431) 1.044 1.105 ( 3.259 4.671 1.509) 5.892 1.181 ( 2.226 3.541 6.835) 8.013 1.246 ( -0.779 -0.403 -5.847) 5.912 1.318 ( 2.186 2.849 -5.250) 6.361 1.627 ( -7.078 -11.818 -0.082) 13.776 1.642 ( -5.471 -9.381 -2.125) 11.066 2.123 ( -4.621 -2.391 0.638) 5.242 2.145 ( -1.964 -0.964 -0.599) 2.268 2.170 ( 0.635 -4.758 2.069) 5.227 2.195 ( 0.648 -3.061 -1.726) 3.573 2.209 ( 1.588 -0.114 0.446) 1.653 2.277 ( 0.458 0.692 -4.226) 4.307 2.337 ( -4.273 -0.286 2.469) 4.943 2.357 ( 0.339 -1.109 -0.357) 1.214 2.395 ( -0.150 -0.000 -0.696) 0.712 2.426 ( -1.837 3.066 -2.345) 4.275 2.460 ( -0.032 0.249 0.912) 0.946 2.489 ( 0.159 0.756 -1.628) 1.802 2.573 ( 3.054 -1.002 1.299) 3.467 2.592 ( 2.532 -1.751 -0.554) 3.128 2.695 ( 1.357 1.039 3.824) 4.189 2.710 ( -0.963 2.047 3.059) 3.804 2.841 ( -0.944 0.204 2.126) 2.335 2.885 ( 0.004 0.794 -1.959) 2.114 3.102 ( 1.946 3.670 0.668) 4.207 3.117 ( 2.249 3.566 -0.650) 4.266 3.306 ( 5.228 9.048 0.538) 10.464 3.331 ( 3.788 6.270 -1.709) 7.522 3.632 ( 2.183 3.777 1.536) 4.625 3.657 ( 1.607 2.747 -0.495) 3.221 3.932 ( -0.305 -0.144 2.537) 2.559 3.950 ( 0.666 0.373 2.351) 2.472 3.996 ( -0.489 -0.421 -2.949) 3.018 4.013 ( 0.292 0.588 -2.708) 2.787 4.078 ( -2.001 -3.543 2.170) 4.612 4.140 ( -3.973 -6.878 -3.001) 8.491 4.208 ( -1.807 -3.170 5.921) 6.955 4.304 ( -2.031 -3.525 -3.118) 5.125 4.520 ( -0.006 -0.328 0.442) 0.551 4.527 ( -0.328 0.167 -0.180) 0.410 4.596 ( 0.334 0.274 2.199) 2.241 4.645 ( 0.007 -0.078 -2.104) 2.106 4.840 ( -0.069 -0.044 1.452) 1.454 4.843 ( -0.007 -0.069 1.598) 1.600 4.872 ( -0.174 -0.230 -1.314) 1.345 4.877 ( -0.040 -0.154 -1.294) 1.304 5.447 ( -1.192 -1.242 0.456) 1.781 5.458 ( -1.105 -0.759 -0.414) 1.403 5.466 ( 0.126 -0.579 0.251) 0.643 5.478 ( 0.179 -0.938 -0.994) 1.379 5.655 ( 0.829 1.462 0.220) 1.695 5.661 ( 0.729 1.351 -0.263) 1.558 5.944 ( -1.257 -2.131 0.695) 2.570 5.955 ( -1.049 -1.886 -0.311) 2.181 5.998 ( -0.163 -0.052 0.181) 0.249 6.002 ( 0.062 -0.107 -0.191) 0.228 6.094 ( -0.544 -0.933 2.628) 2.841 6.135 ( -0.893 -1.548 -1.177) 2.140 6.968 ( -0.915 -1.611 0.890) 2.056 6.989 ( -0.960 -1.665 -0.984) 2.159 8.303 ( -0.592 0.639 0.691) 1.112 8.315 ( 0.861 -0.077 -0.180) 0.883 8.346 ( 0.418 2.045 -0.010) 2.087 8.358 ( 1.796 1.672 -0.877) 2.606 8.794 ( -1.700 -2.850 0.215) 3.325 8.804 ( -1.507 -2.692 -0.732) 3.170 8.935 ( -0.119 0.467 2.724) 2.766 8.947 ( 0.616 0.281 2.875) 2.954 9.005 ( 0.020 0.966 -3.651) 3.776 9.022 ( 0.880 0.559 -3.882) 4.019 9.121 ( -0.863 -1.556 5.815) 6.081 9.168 ( 0.592 2.143 2.400) 3.271 9.181 ( 1.162 0.019 0.242) 1.187 9.237 ( 0.732 2.624 -3.173) 4.182 9.533 ( -0.468 -0.789 1.971) 2.174 9.612 ( 0.524 0.666 -5.012) 5.083 9.783 ( -1.264 -2.235 1.520) 2.984 9.815 ( -1.182 -2.026 -1.402) 2.733 ======================= Grid point 84 (19/24) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 3.396 7.996 3.973) 9.553 0.685 ( 4.226 3.873 4.009) 6.995 0.770 ( 2.384 4.133 -2.166) 5.240 0.842 ( 2.844 5.163 -6.918) 9.088 1.038 ( -1.057 -1.946 1.171) 2.504 1.079 ( 4.320 0.997 -0.542) 4.467 1.205 ( 1.725 2.395 2.235) 3.703 1.255 ( 3.117 0.180 -2.268) 3.860 1.284 ( 3.579 4.763 4.133) 7.251 1.361 ( -2.365 0.274 -3.652) 4.359 1.426 ( -3.887 -4.830 1.413) 6.359 1.478 ( -3.520 -3.371 -2.081) 5.299 2.002 ( -5.173 -2.817 1.395) 6.053 2.056 ( -4.866 -1.572 -3.149) 6.006 2.147 ( 1.295 -3.886 2.969) 5.059 2.165 ( -1.184 -2.242 1.471) 2.932 2.251 ( 0.385 0.168 -0.695) 0.812 2.267 ( 2.516 -4.811 -0.766) 5.483 2.321 ( 1.260 -0.474 -1.635) 2.118 2.336 ( -0.377 0.636 -2.421) 2.531 2.397 ( 0.077 1.175 -0.333) 1.224 2.434 ( 0.381 0.738 -2.117) 2.274 2.486 ( 0.291 3.860 1.985) 4.350 2.523 ( 0.663 3.105 -1.138) 3.373 2.602 ( 0.708 -0.600 1.009) 1.371 2.606 ( 1.185 -1.868 0.297) 2.232 2.697 ( -0.289 0.407 3.560) 3.595 2.712 ( -1.319 0.922 1.397) 2.131 2.840 ( 0.221 0.742 2.238) 2.368 2.897 ( 0.392 0.423 -2.466) 2.532 3.167 ( 0.898 4.013 0.575) 4.152 3.181 ( 0.898 3.321 -0.628) 3.498 3.446 ( 3.733 3.061 0.951) 4.920 3.474 ( 5.448 4.492 -1.418) 7.202 3.699 ( 1.405 1.959 1.286) 2.733 3.707 ( 1.370 2.042 0.535) 2.516 3.917 ( -0.432 -1.875 1.302) 2.323 3.949 ( -0.991 -1.659 -1.076) 2.212 3.977 ( -0.739 0.135 -0.455) 0.879 4.015 ( -0.877 1.385 -2.102) 2.666 4.033 ( -0.999 -2.224 0.725) 2.543 4.065 ( 1.463 0.403 -1.851) 2.393 4.153 ( -1.713 -2.132 4.604) 5.355 4.236 ( -2.313 -2.706 -3.099) 4.720 4.516 ( -0.334 0.315 0.661) 0.804 4.526 ( -0.017 0.239 -0.282) 0.371 4.599 ( 0.169 -0.427 1.639) 1.702 4.636 ( -0.489 -0.898 -1.553) 1.859 4.839 ( -0.064 0.120 1.085) 1.093 4.842 ( 0.041 -0.144 1.439) 1.447 4.865 ( -0.439 -0.138 -1.005) 1.106 4.874 ( 0.069 -0.318 -1.206) 1.249 5.409 ( -1.055 -2.095 0.585) 2.418 5.423 ( -1.105 -1.783 -0.614) 2.186 5.465 ( -0.387 0.484 0.277) 0.679 5.473 ( -0.384 0.127 -0.504) 0.646 5.685 ( 0.999 0.989 0.125) 1.411 5.688 ( 0.956 0.878 -0.147) 1.306 5.904 ( -1.195 -1.351 0.672) 1.925 5.917 ( -1.191 -1.451 -0.458) 1.933 5.996 ( -0.039 -0.098 0.278) 0.298 6.002 ( -0.009 -0.130 -0.255) 0.286 6.081 ( -0.318 -0.355 1.347) 1.428 6.106 ( -0.915 -1.044 -0.831) 1.617 6.937 ( -0.888 -1.166 0.730) 1.638 6.954 ( -1.139 -1.416 -0.781) 1.978 8.303 ( -0.070 0.512 0.761) 0.920 8.321 ( 0.048 0.194 -0.794) 0.819 8.389 ( 1.937 1.851 0.816) 2.801 8.413 ( 2.559 1.556 -1.337) 3.280 8.729 ( -2.369 -2.830 0.381) 3.711 8.743 ( -2.207 -2.941 -0.901) 3.786 8.936 ( -0.387 0.707 2.924) 3.033 8.965 ( 1.132 -0.003 3.312) 3.500 9.011 ( -0.600 1.459 -3.801) 4.115 9.048 ( 1.538 0.003 -3.732) 4.036 9.090 ( -0.819 -1.503 5.759) 6.008 9.183 ( -0.398 1.085 1.277) 1.723 9.223 ( 1.823 1.666 -1.536) 2.909 9.257 ( -1.072 2.510 -4.199) 5.008 9.524 ( 0.318 -0.607 4.710) 4.760 9.617 ( 0.225 -0.792 -3.489) 3.585 9.741 ( -0.990 -1.745 1.155) 2.315 9.771 ( -1.432 -2.007 -1.466) 2.868 ======================= Grid point 85 (20/24) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.424 1.610 3.698) 4.055 0.776 ( -0.259 6.223 0.392) 6.240 0.867 ( 3.217 3.064 0.663) 4.492 0.915 ( 0.989 1.713 -3.937) 4.406 1.011 ( 0.317 -0.271 2.542) 2.576 1.124 ( 3.066 -0.898 -6.223) 6.995 1.166 ( -4.446 -2.406 0.642) 5.096 1.227 ( -3.784 -3.532 -3.935) 6.502 1.349 ( 2.244 0.210 3.484) 4.149 1.376 ( 3.276 -0.923 0.782) 3.492 1.384 ( -0.017 1.761 4.797) 5.110 1.473 ( -1.481 3.796 -1.935) 4.511 1.921 ( -1.397 -0.597 1.281) 1.988 1.981 ( -1.699 -0.996 -3.449) 3.972 2.118 ( -1.396 -1.146 3.262) 3.729 2.144 ( 1.701 -3.210 0.397) 3.654 2.231 ( 0.459 -2.751 -0.582) 2.849 2.279 ( 0.994 -1.289 -2.851) 3.283 2.329 ( 2.238 -1.898 0.751) 3.029 2.366 ( 1.896 -0.319 -2.172) 2.901 2.408 ( 0.547 -0.764 0.378) 1.013 2.451 ( 0.555 0.975 -2.108) 2.388 2.522 ( -1.155 3.399 2.059) 4.138 2.545 ( -0.007 -1.000 0.118) 1.007 2.593 ( -0.598 1.541 1.344) 2.131 2.617 ( -0.841 2.196 -1.162) 2.623 2.683 ( -1.939 0.532 2.224) 2.998 2.705 ( -0.328 1.169 0.843) 1.479 2.857 ( 0.798 0.639 1.888) 2.147 2.903 ( -0.001 0.093 -1.993) 1.995 3.207 ( -0.479 2.903 0.218) 2.950 3.212 ( -0.526 2.519 -0.255) 2.586 3.511 ( 1.367 0.822 1.707) 2.336 3.564 ( 2.221 0.303 -2.802) 3.588 3.719 ( -0.152 0.904 1.761) 1.985 3.738 ( 0.251 1.028 0.366) 1.120 3.889 ( -0.101 -1.741 -0.569) 1.835 3.915 ( -0.336 -1.190 -2.195) 2.519 3.972 ( -0.561 0.911 1.183) 1.595 4.021 ( -0.667 1.802 -2.071) 2.825 4.047 ( 2.250 0.219 3.096) 3.833 4.101 ( -0.707 -1.201 2.195) 2.600 4.112 ( 1.703 0.268 -1.151) 2.073 4.170 ( -2.384 -2.400 -2.562) 4.243 4.515 ( -0.330 0.589 1.019) 1.223 4.531 ( 0.059 0.690 -0.401) 0.800 4.599 ( 0.564 -0.475 0.510) 0.896 4.613 ( -0.681 -1.279 -0.734) 1.624 4.840 ( 0.035 -0.072 0.880) 0.883 4.843 ( 0.117 0.225 0.890) 0.925 4.856 ( -0.421 -0.080 -0.438) 0.613 4.873 ( 0.139 -0.339 -1.148) 1.205 5.380 ( 0.310 -2.041 0.646) 2.164 5.395 ( 0.171 -1.761 -0.670) 1.892 5.462 ( -0.897 1.234 0.234) 1.543 5.468 ( -0.829 0.961 -0.294) 1.303 5.705 ( 0.527 0.267 0.068) 0.595 5.707 ( 0.491 0.191 -0.079) 0.533 5.880 ( -0.431 -0.492 0.533) 0.844 5.891 ( -0.420 -0.708 -0.402) 0.916 5.995 ( 0.087 -0.137 0.238) 0.288 6.000 ( -0.016 -0.122 -0.208) 0.242 6.076 ( 0.022 -0.052 0.490) 0.493 6.085 ( -0.488 -0.477 -0.307) 0.748 6.919 ( -0.197 -0.543 0.402) 0.704 6.928 ( -0.448 -0.817 -0.416) 1.020 8.307 ( 0.044 0.265 0.684) 0.735 8.325 ( 0.004 0.527 -0.834) 0.986 8.435 ( 1.436 0.643 1.018) 1.874 8.466 ( 1.915 0.189 -1.680) 2.555 8.670 ( -1.255 -1.719 0.386) 2.163 8.681 ( -1.412 -1.915 -0.659) 2.469 8.936 ( -0.386 0.767 2.962) 3.084 8.981 ( 0.752 -0.363 3.180) 3.288 9.015 ( -0.701 1.654 -3.304) 3.761 9.056 ( -0.043 -1.293 4.002) 4.206 9.081 ( 0.846 -0.025 -2.366) 2.513 9.176 ( -0.412 -0.842 -1.629) 1.879 9.255 ( -1.241 3.204 -3.007) 4.566 9.269 ( -0.942 3.937 -1.409) 4.287 9.527 ( 1.032 -1.533 5.553) 5.853 9.609 ( 0.287 -1.405 -2.006) 2.466 9.721 ( 0.124 -0.823 0.079) 0.836 9.733 ( -0.424 -1.804 -1.076) 2.143 ======================= Grid point 86 (21/24) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -2.567 1.680 1.661) 3.489 0.769 ( -3.546 0.637 -1.540) 3.918 0.864 ( -5.897 1.207 3.658) 7.044 0.948 ( 1.404 -0.270 -3.674) 3.942 1.020 ( -1.513 0.140 5.128) 5.349 1.126 ( 1.273 -1.352 -2.695) 3.273 1.140 ( 0.126 -1.386 -3.019) 3.325 1.190 ( 4.006 0.482 -5.801) 7.066 1.364 ( -3.781 3.174 6.434) 8.110 1.373 ( 1.460 -3.040 2.225) 4.041 1.401 ( 1.053 -2.571 0.227) 2.788 1.466 ( -2.987 3.057 -1.805) 4.639 1.949 ( 2.677 3.128 0.637) 4.166 1.990 ( 2.327 1.492 -2.302) 3.597 2.091 ( 0.176 -1.927 3.084) 3.641 2.145 ( 2.596 -3.893 -2.478) 5.295 2.216 ( 0.480 -2.031 0.818) 2.242 2.285 ( 0.486 -0.080 -3.566) 3.600 2.341 ( 1.424 -2.484 1.785) 3.374 2.363 ( -0.470 -2.374 -0.149) 2.424 2.426 ( 1.569 0.593 0.429) 1.731 2.466 ( -0.523 1.458 -2.595) 3.022 2.515 ( -0.766 -2.038 0.750) 2.303 2.521 ( -0.947 1.289 1.476) 2.176 2.590 ( -1.235 -1.294 -0.568) 1.877 2.609 ( -3.881 4.117 -1.894) 5.966 2.665 ( -0.869 1.623 4.536) 4.895 2.714 ( 0.102 1.000 0.682) 1.215 2.874 ( 0.737 -0.325 1.042) 1.317 2.902 ( -0.456 0.638 -1.453) 1.651 3.204 ( -2.214 1.651 0.421) 2.794 3.215 ( -1.924 1.928 -0.543) 2.778 3.510 ( -1.491 -0.833 1.767) 2.457 3.564 ( -1.367 -1.754 -2.836) 3.604 3.719 ( -0.714 0.587 1.716) 1.949 3.737 ( -1.064 0.257 0.435) 1.178 3.886 ( 1.283 -0.747 -0.587) 1.596 3.916 ( 1.428 -0.512 -2.903) 3.276 3.971 ( -0.737 1.204 2.092) 2.524 4.019 ( -0.990 0.534 -0.401) 1.194 4.060 ( -1.283 -0.556 0.701) 1.564 4.094 ( 1.247 -0.482 2.234) 2.603 4.110 ( -0.836 -1.252 -0.525) 1.594 4.170 ( 3.189 0.848 -2.678) 4.250 4.515 ( -0.360 0.505 1.201) 1.352 4.538 ( -0.282 0.774 -0.786) 1.139 4.593 ( 0.009 -1.057 0.799) 1.325 4.613 ( 1.240 -0.123 -0.832) 1.498 4.839 ( 0.008 -0.047 1.023) 1.025 4.846 ( -0.208 0.008 0.878) 0.902 4.854 ( 0.303 0.327 -0.544) 0.704 4.873 ( 0.199 -0.304 -1.165) 1.220 5.383 ( 1.924 -1.278 0.648) 2.399 5.398 ( 1.756 -0.975 -0.676) 2.120 5.459 ( -0.884 1.346 0.207) 1.624 5.465 ( -0.785 1.180 -0.264) 1.441 5.706 ( -0.474 -0.300 0.051) 0.563 5.707 ( -0.379 -0.323 -0.063) 0.502 5.880 ( 0.651 0.135 0.524) 0.847 5.891 ( 0.813 0.002 -0.384) 0.899 5.995 ( 0.120 -0.134 0.186) 0.259 5.999 ( 0.058 -0.063 -0.165) 0.186 6.077 ( 0.042 -0.039 0.474) 0.478 6.085 ( 0.658 0.184 -0.291) 0.743 6.918 ( 0.546 -0.119 0.434) 0.708 6.928 ( 0.931 -0.016 -0.445) 1.032 8.309 ( -0.097 0.198 0.775) 0.805 8.329 ( -0.190 0.450 -0.982) 1.097 8.433 ( -1.451 -0.989 0.953) 1.998 8.461 ( -1.448 -1.846 -1.563) 2.819 8.671 ( 2.198 0.274 0.334) 2.240 8.681 ( 2.328 0.259 -0.574) 2.412 8.938 ( -0.359 0.850 2.914) 3.057 8.979 ( -0.273 -0.991 3.326) 3.481 9.015 ( -0.945 1.306 -2.922) 3.338 9.058 ( 1.156 -0.307 3.745) 3.932 9.082 ( -0.462 -0.855 -2.980) 3.134 9.168 ( 0.371 -0.205 -1.952) 1.997 9.255 ( -2.537 2.857 -0.569) 3.863 9.282 ( -1.664 2.978 -2.981) 4.531 9.526 ( 0.756 -1.657 5.229) 5.537 9.605 ( 0.863 -1.230 -2.096) 2.579 9.718 ( 0.715 -0.624 0.457) 1.053 9.737 ( 1.706 -0.399 -1.219) 2.134 ======================= Grid point 87 (22/24) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -7.749 1.077 2.229) 8.135 0.693 ( -6.472 -2.048 0.626) 6.817 0.764 ( -4.599 0.810 1.421) 4.881 0.873 ( -7.049 -1.636 -6.463) 9.703 1.030 ( 1.350 -0.364 4.347) 4.566 1.082 ( -2.077 -3.249 -0.336) 3.871 1.179 ( -1.880 1.573 0.079) 2.453 1.231 ( 0.318 -0.818 -3.780) 3.881 1.290 ( -5.327 -0.679 4.554) 7.041 1.375 ( -3.252 0.814 -3.873) 5.122 1.427 ( 7.517 0.796 2.402) 7.931 1.484 ( 5.167 0.946 -2.125) 5.666 2.052 ( 4.755 2.885 0.683) 5.603 2.068 ( 2.965 3.656 -0.083) 4.708 2.098 ( 2.953 -0.933 1.895) 3.630 2.157 ( 3.513 -4.315 -3.883) 6.785 2.208 ( 0.024 -0.275 1.440) 1.466 2.288 ( -0.318 0.120 -5.171) 5.183 2.335 ( 0.592 -2.139 2.639) 3.449 2.340 ( 1.026 -1.513 0.969) 2.069 2.437 ( -1.959 -1.915 -1.081) 2.945 2.443 ( -0.539 0.558 -0.732) 1.067 2.507 ( -0.781 0.855 0.950) 1.498 2.520 ( -2.657 0.706 1.370) 3.071 2.549 ( 1.085 -0.953 -1.848) 2.345 2.568 ( -3.255 2.503 -2.058) 4.593 2.680 ( 0.265 1.860 5.554) 5.863 2.726 ( 0.217 0.255 1.723) 1.755 2.868 ( -0.296 -1.861 1.016) 2.141 2.899 ( -0.711 0.424 -1.786) 1.968 3.168 ( -3.697 1.217 0.532) 3.928 3.182 ( -3.546 0.852 -0.726) 3.719 3.443 ( -4.596 -1.613 1.130) 5.000 3.474 ( -6.598 -2.459 -1.511) 7.202 3.700 ( -2.404 -0.349 1.036) 2.641 3.704 ( -2.421 -0.003 0.802) 2.550 3.916 ( 2.128 -0.373 0.581) 2.238 3.947 ( 1.463 -0.253 -1.224) 1.924 3.973 ( 0.196 1.306 0.811) 1.549 4.026 ( 2.039 0.955 -1.082) 2.498 4.038 ( -0.644 -0.295 -1.210) 1.402 4.057 ( -0.641 -1.109 -1.357) 1.866 4.152 ( 2.770 0.491 4.657) 5.441 4.236 ( 3.489 0.646 -3.140) 4.738 4.515 ( -0.086 0.385 0.906) 0.988 4.534 ( -0.417 -0.144 -0.788) 0.903 4.594 ( 0.458 -0.112 1.939) 1.995 4.634 ( 1.056 0.063 -1.602) 1.920 4.839 ( -0.028 0.115 1.190) 1.196 4.843 ( 0.011 -0.161 1.370) 1.380 4.865 ( 0.389 0.350 -1.018) 1.145 4.874 ( 0.235 -0.210 -1.222) 1.263 5.414 ( 2.535 -0.593 0.629) 2.678 5.430 ( 2.433 -0.444 -0.699) 2.570 5.459 ( -0.424 0.979 0.197) 1.084 5.466 ( -0.272 0.972 -0.381) 1.079 5.685 ( -1.369 -0.397 0.132) 1.431 5.689 ( -1.219 -0.420 -0.163) 1.300 5.904 ( 1.770 0.349 0.660) 1.921 5.917 ( 1.846 0.318 -0.428) 1.922 5.997 ( 0.141 -0.070 0.176) 0.236 6.001 ( 0.089 0.005 -0.166) 0.188 6.081 ( 0.460 0.086 1.333) 1.413 6.106 ( 1.363 0.273 -0.822) 1.615 6.936 ( 1.466 0.213 0.754) 1.662 6.954 ( 1.790 0.275 -0.800) 1.980 8.309 ( -0.159 0.187 0.658) 0.702 8.324 ( -0.583 -0.265 -0.567) 0.856 8.388 ( -2.340 -0.421 0.347) 2.403 8.405 ( -2.648 -1.249 -1.007) 3.096 8.730 ( 3.603 0.568 0.298) 3.659 8.742 ( 3.635 0.470 -0.768) 3.745 8.940 ( -0.411 0.786 2.945) 3.075 8.959 ( -0.568 -0.978 3.304) 3.492 9.014 ( -0.761 1.262 -3.508) 3.805 9.047 ( -1.127 -1.464 -4.304) 4.684 9.090 ( 1.729 0.022 5.546) 5.809 9.176 ( -0.260 1.131 -0.282) 1.194 9.221 ( -2.811 -0.060 1.138) 3.033 9.273 ( -1.708 0.901 -4.713) 5.093 9.524 ( 0.395 -0.530 4.427) 4.476 9.613 ( 0.725 -0.385 -3.549) 3.643 9.740 ( 2.068 0.060 1.369) 2.481 9.772 ( 2.366 0.168 -1.497) 2.804 ======================= Grid point 92 (23/24) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.136 2.088 3.891) 4.418 0.795 ( 5.188 3.325 -0.537) 6.185 0.855 ( 0.639 5.949 3.225) 6.797 0.948 ( 0.306 1.926 -3.999) 4.449 1.041 ( -0.453 4.636 -2.002) 5.070 1.063 ( 1.859 -1.124 -3.079) 3.769 1.178 ( 0.213 -4.517 1.154) 4.667 1.223 ( 0.117 -3.294 -2.334) 4.038 1.319 ( -1.255 -1.486 1.475) 2.441 1.339 ( -4.016 -1.727 -0.806) 4.445 1.414 ( 3.186 4.381 6.109) 8.165 1.508 ( 2.231 3.099 -1.867) 4.250 1.962 ( -4.053 -1.420 1.196) 4.458 2.029 ( -4.922 -1.316 -3.869) 6.397 2.054 ( 2.224 -6.031 0.282) 6.434 2.096 ( 0.542 -2.032 -2.565) 3.316 2.212 ( 0.910 -0.649 3.575) 3.746 2.263 ( -2.073 0.291 2.021) 2.910 2.324 ( -0.376 1.015 1.307) 1.697 2.338 ( 1.407 0.456 -2.272) 2.711 2.415 ( -1.555 -0.478 -1.745) 2.386 2.466 ( -0.502 2.178 -3.355) 4.032 2.519 ( 0.942 -1.519 0.492) 1.854 2.535 ( 0.634 -1.513 -0.733) 1.797 2.590 ( 2.239 3.153 3.494) 5.212 2.650 ( 1.722 3.175 -1.553) 3.931 2.699 ( 1.319 -0.329 2.980) 3.276 2.717 ( -0.919 0.089 1.555) 1.809 2.856 ( -0.530 0.320 2.103) 2.192 2.911 ( 0.119 0.762 -2.646) 2.756 3.232 ( 1.514 2.055 0.186) 2.559 3.237 ( 0.901 2.156 -0.322) 2.359 3.499 ( 1.376 2.225 1.031) 2.812 3.539 ( 1.039 1.856 -2.286) 3.123 3.728 ( 0.583 1.005 1.561) 1.946 3.741 ( 0.694 1.105 0.776) 1.518 3.880 ( -0.631 -1.311 -1.018) 1.775 3.907 ( -0.991 -1.748 -3.032) 3.637 3.999 ( -0.034 1.706 2.338) 2.894 4.009 ( 1.240 -0.328 2.940) 3.207 4.058 ( -1.047 2.371 -1.816) 3.165 4.074 ( 1.955 0.346 -2.388) 3.106 4.108 ( -1.146 -2.198 3.474) 4.267 4.179 ( -1.732 -2.949 -2.727) 4.375 4.522 ( 0.313 0.377 1.019) 1.130 4.542 ( -0.048 1.161 -0.701) 1.357 4.584 ( 0.066 -0.852 1.188) 1.463 4.611 ( -0.759 -1.425 -1.143) 1.978 4.839 ( -0.049 -0.119 1.237) 1.244 4.844 ( 0.096 0.354 0.615) 0.715 4.861 ( -0.114 -0.308 -0.668) 0.744 4.867 ( -0.152 -0.293 -1.007) 1.060 5.367 ( -1.178 -1.796 0.781) 2.286 5.386 ( -1.118 -1.653 -0.799) 2.150 5.476 ( 0.457 0.540 0.139) 0.721 5.479 ( 0.381 0.382 -0.200) 0.576 5.701 ( 0.320 0.620 0.046) 0.699 5.702 ( 0.297 0.528 -0.050) 0.608 5.882 ( -0.455 -0.767 0.448) 0.998 5.891 ( -0.588 -1.040 -0.320) 1.237 5.993 ( -0.083 -0.099 0.257) 0.288 5.999 ( -0.031 -0.115 -0.223) 0.253 6.076 ( -0.086 -0.125 0.595) 0.614 6.087 ( -0.414 -0.726 -0.400) 0.927 6.917 ( -0.384 -0.720 0.468) 0.941 6.928 ( -0.655 -1.117 -0.477) 1.380 8.311 ( -0.045 0.168 0.805) 0.824 8.332 ( 0.077 0.647 -0.997) 1.191 8.424 ( 0.975 1.583 0.418) 1.906 8.440 ( 1.162 1.168 -0.908) 1.881 8.674 ( -1.470 -2.398 0.335) 2.833 8.684 ( -1.505 -2.619 -0.611) 3.082 8.952 ( -0.049 0.620 3.478) 3.534 8.964 ( 0.539 0.123 3.192) 3.240 9.036 ( 0.524 0.247 -1.397) 1.512 9.056 ( -0.508 1.320 -3.285) 3.576 9.064 ( 0.149 -1.047 1.764) 2.057 9.171 ( -0.374 -1.359 -4.312) 4.537 9.291 ( 2.124 3.997 1.246) 4.695 9.316 ( 1.078 2.824 -1.549) 3.397 9.503 ( -0.851 -1.466 4.905) 5.189 9.589 ( -0.612 -1.746 -3.040) 3.559 9.710 ( -0.481 -1.081 0.823) 1.442 9.731 ( -1.205 -1.781 -0.978) 2.363 ======================= Grid point 93 (24/24) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.074 0.458 8.237) 8.250 0.855 ( -3.421 1.074 -1.121) 3.757 0.892 ( 2.992 0.461 -2.622) 4.005 0.958 ( -1.603 1.853 -4.930) 5.505 1.066 ( 0.410 2.885 2.201) 3.652 1.103 ( -0.024 -1.487 -0.558) 1.588 1.156 ( -2.318 1.868 -2.892) 4.151 1.174 ( -2.728 2.066 -2.433) 4.199 1.277 ( 3.550 -5.229 2.514) 6.802 1.310 ( 3.914 -5.144 -0.360) 6.474 1.484 ( -3.119 4.920 4.843) 7.576 1.539 ( -1.058 1.596 0.350) 1.947 1.938 ( 0.922 1.788 -1.294) 2.392 1.962 ( 0.056 -0.636 -1.884) 1.989 2.031 ( 2.277 -5.843 -0.560) 6.296 2.086 ( 0.337 -1.398 -3.949) 4.203 2.216 ( -0.995 0.868 4.374) 4.569 2.254 ( 1.493 -1.194 3.120) 3.659 2.332 ( -0.462 1.478 1.720) 2.315 2.371 ( -1.259 -0.665 -3.820) 4.077 2.383 ( 2.167 -0.956 0.033) 2.368 2.477 ( 0.163 0.854 -4.316) 4.403 2.514 ( -0.377 -0.245 0.375) 0.586 2.526 ( -0.025 -1.237 -0.470) 1.323 2.634 ( -1.305 2.159 3.362) 4.203 2.680 ( -0.193 1.978 1.633) 2.572 2.693 ( -1.424 -0.168 1.836) 2.330 2.719 ( 0.244 0.439 -0.952) 1.076 2.857 ( 0.346 -0.286 2.541) 2.581 2.918 ( -0.278 0.679 -2.882) 2.974 3.253 ( -1.047 1.489 0.092) 1.822 3.257 ( -0.599 1.352 -0.252) 1.500 3.526 ( -0.500 0.824 0.308) 1.012 3.553 ( 0.632 -1.064 -1.986) 2.340 3.738 ( -0.508 0.859 1.768) 2.031 3.750 ( -0.064 0.095 1.032) 1.039 3.870 ( -0.001 -0.112 -1.880) 1.883 3.888 ( 0.701 -1.176 -3.085) 3.375 4.004 ( -1.060 2.122 3.110) 3.911 4.042 ( -1.598 -1.047 2.226) 2.934 4.050 ( 2.594 0.015 3.529) 4.379 4.080 ( -0.918 0.976 -1.402) 1.940 4.119 ( -0.488 -1.600 -2.450) 2.966 4.123 ( 1.591 -0.595 -2.438) 2.972 4.528 ( -0.359 0.543 1.333) 1.483 4.554 ( -0.291 1.335 -0.684) 1.527 4.583 ( -0.437 -1.402 -0.008) 1.468 4.587 ( 1.201 -0.675 -0.336) 1.418 4.838 ( 0.029 -0.058 1.147) 1.149 4.850 ( -0.031 0.316 0.224) 0.389 4.854 ( -0.165 0.030 -0.344) 0.383 4.865 ( 0.240 -0.410 -0.917) 1.033 5.347 ( 0.595 -0.965 0.856) 1.421 5.367 ( 0.524 -0.834 -0.848) 1.300 5.482 ( -0.421 0.654 0.070) 0.780 5.484 ( -0.325 0.501 -0.101) 0.606 5.708 ( 0.014 0.031 0.014) 0.037 5.708 ( -0.004 -0.025 -0.015) 0.029 5.875 ( 0.036 -0.053 0.260) 0.268 5.880 ( 0.223 -0.397 -0.154) 0.480 5.992 ( 0.058 -0.090 0.258) 0.279 5.998 ( 0.030 -0.068 -0.226) 0.238 6.076 ( 0.011 0.000 0.182) 0.182 6.079 ( 0.090 -0.169 -0.069) 0.204 6.911 ( 0.083 -0.181 0.183) 0.271 6.915 ( 0.260 -0.425 -0.177) 0.528 8.311 ( -0.027 0.110 0.949) 0.956 8.338 ( -0.155 0.459 -1.330) 1.416 8.443 ( -0.224 0.328 0.424) 0.581 8.456 ( 0.284 -0.778 -0.776) 1.135 8.647 ( 0.298 -0.454 0.175) 0.571 8.653 ( 0.479 -0.819 -0.343) 1.009 8.954 ( -0.430 0.902 3.399) 3.543 8.971 ( 0.256 -0.631 3.397) 3.465 9.036 ( 0.120 -0.562 4.307) 4.346 9.051 ( -0.662 1.611 -3.510) 3.918 9.076 ( 0.399 -0.659 -3.868) 3.944 9.154 ( 0.305 -0.797 -5.474) 5.540 9.337 ( -2.002 3.901 0.807) 4.458 9.351 ( -1.738 2.997 -0.211) 3.471 9.480 ( 1.479 -2.503 5.115) 5.883 9.568 ( 0.997 -2.059 -2.991) 3.766 9.704 ( 0.033 -0.803 0.039) 0.805 9.707 ( 0.715 -0.460 -0.214) 0.877 =================== 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 3/16128 10.0 24.971 24.971 24.406 -0.000 -0.000 0.000 3/16128 20.0 7.446 7.446 7.163 -0.000 -0.000 0.000 3/16128 30.0 3.701 3.701 3.409 -0.000 -0.000 0.000 3/16128 40.0 2.370 2.370 2.134 -0.000 -0.000 0.000 3/16128 50.0 1.733 1.733 1.542 -0.000 -0.000 0.000 3/16128 60.0 1.368 1.368 1.210 -0.000 -0.000 0.000 3/16128 70.0 1.132 1.132 0.999 -0.000 -0.000 0.000 3/16128 80.0 0.968 0.968 0.853 -0.000 -0.000 0.000 3/16128 90.0 0.847 0.847 0.747 -0.000 -0.000 0.000 3/16128 100.0 0.754 0.754 0.666 -0.000 -0.000 0.000 3/16128 110.0 0.680 0.680 0.602 -0.000 -0.000 0.000 3/16128 120.0 0.620 0.620 0.550 -0.000 -0.000 0.000 3/16128 130.0 0.570 0.570 0.507 -0.000 -0.000 0.000 3/16128 140.0 0.527 0.527 0.470 -0.000 -0.000 0.000 3/16128 150.0 0.491 0.491 0.439 -0.000 -0.000 0.000 3/16128 160.0 0.460 0.460 0.412 -0.000 -0.000 0.000 3/16128 170.0 0.432 0.432 0.389 -0.000 -0.000 0.000 3/16128 180.0 0.408 0.408 0.368 -0.000 -0.000 0.000 3/16128 190.0 0.386 0.386 0.349 -0.000 -0.000 0.000 3/16128 200.0 0.367 0.367 0.333 -0.000 -0.000 0.000 3/16128 210.0 0.349 0.349 0.317 -0.000 -0.000 0.000 3/16128 220.0 0.334 0.334 0.304 -0.000 -0.000 0.000 3/16128 230.0 0.319 0.319 0.291 -0.000 -0.000 0.000 3/16128 240.0 0.306 0.306 0.280 -0.000 -0.000 0.000 3/16128 250.0 0.294 0.294 0.269 -0.000 -0.000 0.000 3/16128 260.0 0.282 0.282 0.259 -0.000 -0.000 0.000 3/16128 270.0 0.272 0.272 0.250 -0.000 -0.000 0.000 3/16128 280.0 0.262 0.262 0.242 -0.000 -0.000 0.000 3/16128 290.0 0.253 0.253 0.234 -0.000 -0.000 0.000 3/16128 300.0 0.245 0.245 0.226 -0.000 -0.000 0.000 3/16128 310.0 0.237 0.237 0.219 -0.000 -0.000 0.000 3/16128 320.0 0.230 0.230 0.213 -0.000 -0.000 0.000 3/16128 330.0 0.223 0.223 0.207 -0.000 -0.000 0.000 3/16128 340.0 0.217 0.217 0.201 -0.000 -0.000 0.000 3/16128 350.0 0.210 0.210 0.196 -0.000 -0.000 0.000 3/16128 360.0 0.205 0.205 0.190 -0.000 -0.000 0.000 3/16128 370.0 0.199 0.199 0.185 -0.000 -0.000 0.000 3/16128 380.0 0.194 0.194 0.181 -0.000 -0.000 0.000 3/16128 390.0 0.189 0.189 0.176 -0.000 -0.000 0.000 3/16128 400.0 0.184 0.184 0.172 -0.000 -0.000 0.000 3/16128 410.0 0.180 0.180 0.168 -0.000 -0.000 0.000 3/16128 420.0 0.176 0.176 0.164 -0.000 -0.000 0.000 3/16128 430.0 0.172 0.172 0.161 -0.000 -0.000 0.000 3/16128 440.0 0.168 0.168 0.157 -0.000 -0.000 0.000 3/16128 450.0 0.164 0.164 0.154 -0.000 -0.000 0.000 3/16128 460.0 0.161 0.161 0.151 -0.000 -0.000 0.000 3/16128 470.0 0.157 0.157 0.148 -0.000 -0.000 0.000 3/16128 480.0 0.154 0.154 0.145 -0.000 -0.000 0.000 3/16128 490.0 0.151 0.151 0.142 -0.000 -0.000 0.000 3/16128 500.0 0.148 0.148 0.139 -0.000 -0.000 0.000 3/16128 510.0 0.145 0.145 0.137 -0.000 -0.000 0.000 3/16128 520.0 0.142 0.142 0.134 -0.000 -0.000 0.000 3/16128 530.0 0.140 0.140 0.132 -0.000 -0.000 0.000 3/16128 540.0 0.137 0.137 0.129 -0.000 -0.000 0.000 3/16128 550.0 0.135 0.135 0.127 -0.000 -0.000 0.000 3/16128 560.0 0.132 0.132 0.125 -0.000 -0.000 0.000 3/16128 570.0 0.130 0.130 0.123 -0.000 -0.000 0.000 3/16128 580.0 0.128 0.128 0.121 -0.000 -0.000 0.000 3/16128 590.0 0.126 0.126 0.119 -0.000 -0.000 0.000 3/16128 600.0 0.123 0.123 0.117 -0.000 -0.000 0.000 3/16128 610.0 0.121 0.121 0.115 -0.000 -0.000 0.000 3/16128 620.0 0.120 0.120 0.113 -0.000 -0.000 0.000 3/16128 630.0 0.118 0.118 0.112 -0.000 -0.000 0.000 3/16128 640.0 0.116 0.116 0.110 -0.000 -0.000 0.000 3/16128 650.0 0.114 0.114 0.108 -0.000 -0.000 0.000 3/16128 660.0 0.112 0.112 0.107 -0.000 -0.000 0.000 3/16128 670.0 0.111 0.111 0.105 -0.000 -0.000 0.000 3/16128 680.0 0.109 0.109 0.104 -0.000 -0.000 0.000 3/16128 690.0 0.108 0.108 0.102 -0.000 -0.000 0.000 3/16128 700.0 0.106 0.106 0.101 -0.000 -0.000 0.000 3/16128 710.0 0.105 0.105 0.100 -0.000 -0.000 0.000 3/16128 720.0 0.103 0.103 0.098 -0.000 -0.000 0.000 3/16128 730.0 0.102 0.102 0.097 -0.000 -0.000 0.000 3/16128 740.0 0.100 0.100 0.096 -0.000 -0.000 0.000 3/16128 750.0 0.099 0.099 0.094 -0.000 -0.000 0.000 3/16128 760.0 0.098 0.098 0.093 -0.000 -0.000 0.000 3/16128 770.0 0.096 0.096 0.092 -0.000 -0.000 0.000 3/16128 780.0 0.095 0.095 0.091 -0.000 -0.000 0.000 3/16128 790.0 0.094 0.094 0.090 -0.000 -0.000 0.000 3/16128 800.0 0.093 0.093 0.089 -0.000 -0.000 0.000 3/16128 810.0 0.092 0.092 0.088 -0.000 -0.000 0.000 3/16128 820.0 0.091 0.091 0.087 -0.000 -0.000 0.000 3/16128 830.0 0.090 0.090 0.086 -0.000 -0.000 0.000 3/16128 840.0 0.089 0.089 0.085 -0.000 -0.000 0.000 3/16128 850.0 0.087 0.087 0.084 -0.000 -0.000 0.000 3/16128 860.0 0.086 0.086 0.083 -0.000 -0.000 0.000 3/16128 870.0 0.085 0.085 0.082 -0.000 -0.000 0.000 3/16128 880.0 0.085 0.085 0.081 -0.000 -0.000 0.000 3/16128 890.0 0.084 0.084 0.080 -0.000 -0.000 0.000 3/16128 900.0 0.083 0.083 0.079 -0.000 -0.000 0.000 3/16128 910.0 0.082 0.082 0.078 -0.000 -0.000 0.000 3/16128 920.0 0.081 0.081 0.078 -0.000 -0.000 0.000 3/16128 930.0 0.080 0.080 0.077 -0.000 -0.000 0.000 3/16128 940.0 0.079 0.079 0.076 -0.000 -0.000 0.000 3/16128 950.0 0.078 0.078 0.075 -0.000 -0.000 0.000 3/16128 960.0 0.078 0.078 0.074 -0.000 -0.000 0.000 3/16128 970.0 0.077 0.077 0.074 -0.000 -0.000 0.000 3/16128 980.0 0.076 0.076 0.073 -0.000 -0.000 0.000 3/16128 990.0 0.075 0.075 0.072 -0.000 -0.000 0.000 3/16128 1000.0 0.074 0.074 0.072 -0.000 -0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:27:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|