----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:36:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.758405770000000 -6.171519445000000 0.000000000000000 b 6.758405770000000 6.171519445000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.944438369999999 Atomic positions (fractional): *1 Cl 0.60458315016085 0.89541684983915 0.25000000000000 35.453 2 Cl 0.89541684983915 0.60458315016085 0.75000000000000 35.453 3 Cl 0.39541684983915 0.10458315016085 0.75000000000000 35.453 4 Cl 0.10458315016085 0.39541684983915 0.25000000000000 35.453 *5 Cl 0.63523763521181 0.11411495132259 0.01075975331590 35.453 6 Cl 0.86476236478819 0.38588504867741 0.51075975331590 35.453 7 Cl 0.38588504867741 0.86476236478819 0.48924024668410 35.453 8 Cl 0.11411495132259 0.63523763521181 0.98924024668410 35.453 9 Cl 0.36476236478819 0.88588504867741 0.98924024668410 35.453 10 Cl 0.13523763521181 0.61411495132259 0.48924024668410 35.453 11 Cl 0.61411495132259 0.13523763521181 0.51075975331590 35.453 12 Cl 0.88588504867741 0.36476236478819 0.01075975331590 35.453 *13 Cl 0.25213951356517 0.25213951356517 0.00000000000000 35.453 14 Cl 0.24786048643483 0.24786048643483 0.50000000000000 35.453 15 Cl 0.74786048643483 0.74786048643483 0.00000000000000 35.453 16 Cl 0.75213951356517 0.75213951356517 0.50000000000000 35.453 *17 Cl 0.84808822805611 0.15191177194389 0.26832986491506 35.453 18 Cl 0.65191177194389 0.34808822805611 0.76832986491507 35.453 19 Cl 0.34808822805611 0.65191177194389 0.23167013508494 35.453 20 Cl 0.15191177194389 0.84808822805611 0.73167013508493 35.453 *21 Cl 0.71579528457227 0.53351761863326 0.24962033711556 35.453 22 Cl 0.78420471542773 0.96648238136674 0.74962033711556 35.453 23 Cl 0.96648238136674 0.78420471542773 0.25037966288444 35.453 24 Cl 0.53351761863326 0.71579528457227 0.75037966288444 35.453 25 Cl 0.28420471542773 0.46648238136674 0.75037966288444 35.453 26 Cl 0.21579528457227 0.03351761863326 0.25037966288444 35.453 27 Cl 0.03351761863326 0.21579528457227 0.74962033711556 35.453 28 Cl 0.46648238136674 0.28420471542773 0.24962033711556 35.453 *29 Nb 0.86262536699487 0.13737463300513 0.90042186887448 92.906 30 Nb 0.63737463300513 0.36262536699487 0.40042186887448 92.906 31 Nb 0.36262536699487 0.63737463300513 0.59957813112552 92.906 32 Nb 0.13737463300513 0.86262536699487 0.09957813112552 92.906 *33 Nb 0.82749436084867 0.95483749077428 0.11264632148459 92.906 34 Nb 0.67250563915133 0.54516250922572 0.61264632148458 92.906 35 Nb 0.54516250922572 0.67250563915133 0.38735367851542 92.906 36 Nb 0.95483749077428 0.82749436084867 0.88735367851542 92.906 37 Nb 0.17250563915133 0.04516250922572 0.88735367851542 92.906 38 Nb 0.32749436084867 0.45483749077428 0.38735367851542 92.906 39 Nb 0.45483749077428 0.32749436084867 0.61264632148458 92.906 40 Nb 0.04516250922572 0.17250563915133 0.11264632148459 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.516811540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.343038890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.944438369999999 Atomic positions (fractional): *1 Cl 0.75000000000000 0.14541684983915 0.25000000000000 35.453 > 1 2 Cl 0.75000000000000 0.85458315016085 0.75000000000000 35.453 > 2 3 Cl 0.25000000000000 0.85458315016085 0.75000000000000 35.453 > 3 4 Cl 0.25000000000000 0.14541684983915 0.25000000000000 35.453 > 4 *5 Cl 0.37467629326720 0.73943865805539 0.01075975331590 35.453 > 5 6 Cl 0.62532370673280 0.76056134194461 0.51075975331590 35.453 > 6 7 Cl 0.62532370673280 0.23943865805539 0.48924024668410 35.453 > 7 8 Cl 0.37467629326720 0.26056134194461 0.98924024668410 35.453 > 8 9 Cl 0.62532370673280 0.26056134194461 0.98924024668410 35.453 > 9 10 Cl 0.37467629326720 0.23943865805539 0.48924024668410 35.453 > 10 11 Cl 0.37467629326720 0.76056134194461 0.51075975331590 35.453 > 11 12 Cl 0.62532370673280 0.73943865805539 0.01075975331590 35.453 > 12 *13 Cl 0.25213951356517 0.00000000000000 0.00000000000000 35.453 > 13 14 Cl 0.24786048643483 0.00000000000000 0.50000000000000 35.453 > 14 15 Cl 0.74786048643483 0.00000000000000 0.00000000000000 35.453 > 15 16 Cl 0.75213951356517 0.00000000000000 0.50000000000000 35.453 > 16 *17 Cl 0.50000000000000 0.65191177194389 0.26832986491506 35.453 > 17 18 Cl 0.50000000000000 0.84808822805611 0.76832986491507 35.453 > 18 19 Cl 0.50000000000000 0.15191177194389 0.23167013508494 35.453 > 19 20 Cl 0.50000000000000 0.34808822805611 0.73167013508493 35.453 > 20 *21 Cl 0.62465645160276 0.90886116703050 0.24962033711556 35.453 > 21 22 Cl 0.87534354839724 0.09113883296950 0.74962033711556 35.453 > 22 23 Cl 0.87534354839724 0.90886116703050 0.25037966288444 35.453 > 23 24 Cl 0.62465645160276 0.09113883296950 0.75037966288444 35.453 > 24 25 Cl 0.37534354839724 0.09113883296950 0.75037966288444 35.453 > 25 26 Cl 0.12465645160276 0.90886116703050 0.25037966288444 35.453 > 26 27 Cl 0.12465645160276 0.09113883296950 0.74962033711556 35.453 > 27 28 Cl 0.37534354839724 0.90886116703050 0.24962033711556 35.453 > 28 29 Cl 0.25000000000000 0.64541684983915 0.25000000000000 35.453 > 1 30 Cl 0.25000000000000 0.35458315016085 0.75000000000000 35.453 > 2 31 Cl 0.75000000000000 0.35458315016085 0.75000000000000 35.453 > 3 32 Cl 0.75000000000000 0.64541684983915 0.25000000000000 35.453 > 4 33 Cl 0.87467629326720 0.23943865805539 0.01075975331590 35.453 > 5 34 Cl 0.12532370673280 0.26056134194461 0.51075975331590 35.453 > 6 35 Cl 0.12532370673280 0.73943865805539 0.48924024668410 35.453 > 7 36 Cl 0.87467629326720 0.76056134194461 0.98924024668410 35.453 > 8 37 Cl 0.12532370673280 0.76056134194461 0.98924024668410 35.453 > 9 38 Cl 0.87467629326720 0.73943865805539 0.48924024668410 35.453 > 10 39 Cl 0.87467629326720 0.26056134194461 0.51075975331590 35.453 > 11 40 Cl 0.12532370673280 0.23943865805539 0.01075975331590 35.453 > 12 41 Cl 0.75213951356517 0.50000000000000 0.00000000000000 35.453 > 13 42 Cl 0.74786048643483 0.50000000000000 0.50000000000000 35.453 > 14 43 Cl 0.24786048643483 0.50000000000000 0.00000000000000 35.453 > 15 44 Cl 0.25213951356517 0.50000000000000 0.50000000000000 35.453 > 16 45 Cl 0.00000000000000 0.15191177194389 0.26832986491506 35.453 > 17 46 Cl 0.00000000000000 0.34808822805611 0.76832986491507 35.453 > 18 47 Cl 0.00000000000000 0.65191177194389 0.23167013508494 35.453 > 19 48 Cl 0.00000000000000 0.84808822805611 0.73167013508493 35.453 > 20 49 Cl 0.12465645160276 0.40886116703050 0.24962033711556 35.453 > 21 50 Cl 0.37534354839724 0.59113883296950 0.74962033711556 35.453 > 22 51 Cl 0.37534354839724 0.40886116703050 0.25037966288444 35.453 > 23 52 Cl 0.12465645160276 0.59113883296950 0.75037966288444 35.453 > 24 53 Cl 0.87534354839724 0.59113883296950 0.75037966288444 35.453 > 25 54 Cl 0.62465645160276 0.40886116703050 0.25037966288444 35.453 > 26 55 Cl 0.62465645160276 0.59113883296950 0.74962033711556 35.453 > 27 56 Cl 0.87534354839724 0.40886116703050 0.24962033711556 35.453 > 28 *57 Nb 0.50000000000000 0.63737463300513 0.90042186887448 92.906 > 29 58 Nb 0.50000000000000 0.86262536699487 0.40042186887448 92.906 > 30 59 Nb 0.50000000000000 0.13737463300513 0.59957813112552 92.906 > 31 60 Nb 0.50000000000000 0.36262536699487 0.09957813112552 92.906 > 32 *61 Nb 0.89116592581147 0.06367156496281 0.11264632148459 92.906 > 33 62 Nb 0.60883407418853 0.93632843503719 0.61264632148458 92.906 > 34 63 Nb 0.60883407418853 0.06367156496281 0.38735367851542 92.906 > 35 64 Nb 0.89116592581147 0.93632843503719 0.88735367851542 92.906 > 36 65 Nb 0.10883407418853 0.93632843503719 0.88735367851542 92.906 > 37 66 Nb 0.39116592581147 0.06367156496281 0.38735367851542 92.906 > 38 67 Nb 0.39116592581147 0.93632843503719 0.61264632148458 92.906 > 39 68 Nb 0.10883407418853 0.06367156496281 0.11264632148459 92.906 > 40 69 Nb 0.00000000000000 0.13737463300513 0.90042186887448 92.906 > 29 70 Nb 0.00000000000000 0.36262536699487 0.40042186887448 92.906 > 30 71 Nb 0.00000000000000 0.63737463300513 0.59957813112552 92.906 > 31 72 Nb 0.00000000000000 0.86262536699487 0.09957813112552 92.906 > 32 73 Nb 0.39116592581147 0.56367156496281 0.11264632148459 92.906 > 33 74 Nb 0.10883407418853 0.43632843503719 0.61264632148458 92.906 > 34 75 Nb 0.10883407418853 0.56367156496281 0.38735367851542 92.906 > 35 76 Nb 0.39116592581147 0.43632843503719 0.88735367851542 92.906 > 36 77 Nb 0.60883407418853 0.43632843503719 0.88735367851542 92.906 > 37 78 Nb 0.89116592581147 0.56367156496281 0.38735367851542 92.906 > 38 79 Nb 0.89116592581147 0.43632843503719 0.61264632148458 92.906 > 39 80 Nb 0.60883407418853 0.56367156496281 0.11264632148459 92.906 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.516811540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.343038890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.944438369999999 Atomic positions (fractional): *1 Cl 0.75000000000000 0.14541684983915 0.25000000000000 35.453 > 1 2 Cl 0.75000000000000 0.85458315016085 0.75000000000000 35.453 > 2 3 Cl 0.25000000000000 0.85458315016085 0.75000000000000 35.453 > 3 4 Cl 0.25000000000000 0.14541684983915 0.25000000000000 35.453 > 4 *5 Cl 0.37467629326720 0.73943865805539 0.01075975331590 35.453 > 5 6 Cl 0.62532370673280 0.76056134194461 0.51075975331590 35.453 > 6 7 Cl 0.62532370673280 0.23943865805539 0.48924024668410 35.453 > 7 8 Cl 0.37467629326720 0.26056134194461 0.98924024668410 35.453 > 8 9 Cl 0.62532370673280 0.26056134194461 0.98924024668410 35.453 > 9 10 Cl 0.37467629326720 0.23943865805539 0.48924024668410 35.453 > 10 11 Cl 0.37467629326720 0.76056134194461 0.51075975331590 35.453 > 11 12 Cl 0.62532370673280 0.73943865805539 0.01075975331590 35.453 > 12 *13 Cl 0.25213951356517 0.00000000000000 0.00000000000000 35.453 > 13 14 Cl 0.24786048643483 0.00000000000000 0.50000000000000 35.453 > 14 15 Cl 0.74786048643483 0.00000000000000 0.00000000000000 35.453 > 15 16 Cl 0.75213951356517 0.00000000000000 0.50000000000000 35.453 > 16 *17 Cl 0.50000000000000 0.65191177194389 0.26832986491506 35.453 > 17 18 Cl 0.50000000000000 0.84808822805611 0.76832986491507 35.453 > 18 19 Cl 0.50000000000000 0.15191177194389 0.23167013508494 35.453 > 19 20 Cl 0.50000000000000 0.34808822805611 0.73167013508493 35.453 > 20 *21 Cl 0.62465645160276 0.90886116703050 0.24962033711556 35.453 > 21 22 Cl 0.87534354839724 0.09113883296950 0.74962033711556 35.453 > 22 23 Cl 0.87534354839724 0.90886116703050 0.25037966288444 35.453 > 23 24 Cl 0.62465645160276 0.09113883296950 0.75037966288444 35.453 > 24 25 Cl 0.37534354839724 0.09113883296950 0.75037966288444 35.453 > 25 26 Cl 0.12465645160276 0.90886116703050 0.25037966288444 35.453 > 26 27 Cl 0.12465645160276 0.09113883296950 0.74962033711556 35.453 > 27 28 Cl 0.37534354839724 0.90886116703050 0.24962033711556 35.453 > 28 29 Cl 0.25000000000000 0.64541684983915 0.25000000000000 35.453 > 1 30 Cl 0.25000000000000 0.35458315016085 0.75000000000000 35.453 > 2 31 Cl 0.75000000000000 0.35458315016085 0.75000000000000 35.453 > 3 32 Cl 0.75000000000000 0.64541684983915 0.25000000000000 35.453 > 4 33 Cl 0.87467629326720 0.23943865805539 0.01075975331590 35.453 > 5 34 Cl 0.12532370673280 0.26056134194461 0.51075975331590 35.453 > 6 35 Cl 0.12532370673280 0.73943865805539 0.48924024668410 35.453 > 7 36 Cl 0.87467629326720 0.76056134194461 0.98924024668410 35.453 > 8 37 Cl 0.12532370673280 0.76056134194461 0.98924024668410 35.453 > 9 38 Cl 0.87467629326720 0.73943865805539 0.48924024668410 35.453 > 10 39 Cl 0.87467629326720 0.26056134194461 0.51075975331590 35.453 > 11 40 Cl 0.12532370673280 0.23943865805539 0.01075975331590 35.453 > 12 41 Cl 0.75213951356517 0.50000000000000 0.00000000000000 35.453 > 13 42 Cl 0.74786048643483 0.50000000000000 0.50000000000000 35.453 > 14 43 Cl 0.24786048643483 0.50000000000000 0.00000000000000 35.453 > 15 44 Cl 0.25213951356517 0.50000000000000 0.50000000000000 35.453 > 16 45 Cl 0.00000000000000 0.15191177194389 0.26832986491506 35.453 > 17 46 Cl 0.00000000000000 0.34808822805611 0.76832986491507 35.453 > 18 47 Cl 0.00000000000000 0.65191177194389 0.23167013508494 35.453 > 19 48 Cl 0.00000000000000 0.84808822805611 0.73167013508493 35.453 > 20 49 Cl 0.12465645160276 0.40886116703050 0.24962033711556 35.453 > 21 50 Cl 0.37534354839724 0.59113883296950 0.74962033711556 35.453 > 22 51 Cl 0.37534354839724 0.40886116703050 0.25037966288444 35.453 > 23 52 Cl 0.12465645160276 0.59113883296950 0.75037966288444 35.453 > 24 53 Cl 0.87534354839724 0.59113883296950 0.75037966288444 35.453 > 25 54 Cl 0.62465645160276 0.40886116703050 0.25037966288444 35.453 > 26 55 Cl 0.62465645160276 0.59113883296950 0.74962033711556 35.453 > 27 56 Cl 0.87534354839724 0.40886116703050 0.24962033711556 35.453 > 28 *57 Nb 0.50000000000000 0.63737463300513 0.90042186887448 92.906 > 29 58 Nb 0.50000000000000 0.86262536699487 0.40042186887448 92.906 > 30 59 Nb 0.50000000000000 0.13737463300513 0.59957813112552 92.906 > 31 60 Nb 0.50000000000000 0.36262536699487 0.09957813112552 92.906 > 32 *61 Nb 0.89116592581147 0.06367156496281 0.11264632148459 92.906 > 33 62 Nb 0.60883407418853 0.93632843503719 0.61264632148458 92.906 > 34 63 Nb 0.60883407418853 0.06367156496281 0.38735367851542 92.906 > 35 64 Nb 0.89116592581147 0.93632843503719 0.88735367851542 92.906 > 36 65 Nb 0.10883407418853 0.93632843503719 0.88735367851542 92.906 > 37 66 Nb 0.39116592581147 0.06367156496281 0.38735367851542 92.906 > 38 67 Nb 0.39116592581147 0.93632843503719 0.61264632148458 92.906 > 39 68 Nb 0.10883407418853 0.06367156496281 0.11264632148459 92.906 > 40 69 Nb 0.00000000000000 0.13737463300513 0.90042186887448 92.906 > 29 70 Nb 0.00000000000000 0.36262536699487 0.40042186887448 92.906 > 30 71 Nb 0.00000000000000 0.63737463300513 0.59957813112552 92.906 > 31 72 Nb 0.00000000000000 0.86262536699487 0.09957813112552 92.906 > 32 73 Nb 0.39116592581147 0.56367156496281 0.11264632148459 92.906 > 33 74 Nb 0.10883407418853 0.43632843503719 0.61264632148458 92.906 > 34 75 Nb 0.10883407418853 0.56367156496281 0.38735367851542 92.906 > 35 76 Nb 0.39116592581147 0.43632843503719 0.88735367851542 92.906 > 36 77 Nb 0.60883407418853 0.43632843503719 0.88735367851542 92.906 > 37 78 Nb 0.89116592581147 0.56367156496281 0.38735367851542 92.906 > 38 79 Nb 0.89116592581147 0.43632843503719 0.61264632148458 92.906 > 39 80 Nb 0.60883407418853 0.56367156496281 0.11264632148459 92.906 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0830146 0.0000000 0.0000000 0.0000000 5.6586225 0.0000000 0.0000000 0.0000000 5.9110902 -------------------------- Born effective charges -------------------------- 1 Cl -2.3065309 0.0000000 1.5196383 0.0000000 -0.4661755 0.0000000 1.5455157 0.0000000 -1.4268560 2 Cl -2.3065309 0.0000000 -1.5196383 0.0000000 -0.4661755 0.0000000 -1.5455157 0.0000000 -1.4268560 3 Cl -2.3065309 0.0000000 1.5196383 0.0000000 -0.4661755 0.0000000 1.5455157 0.0000000 -1.4268560 4 Cl -2.3065309 0.0000000 -1.5196383 0.0000000 -0.4661755 0.0000000 -1.5455157 0.0000000 -1.4268560 5 Cl -0.5886524 0.5825605 0.1962600 0.5398156 -1.3488703 0.0074579 0.2344400 -0.0343691 -0.3710759 6 Cl -0.5886524 0.5825605 -0.1962600 0.5398156 -1.3488703 -0.0074579 -0.2344400 0.0343691 -0.3710759 7 Cl -0.5886524 -0.5825605 0.1962600 -0.5398156 -1.3488703 -0.0074579 0.2344400 0.0343691 -0.3710759 8 Cl -0.5886524 -0.5825605 -0.1962600 -0.5398156 -1.3488703 0.0074579 -0.2344400 -0.0343691 -0.3710759 9 Cl -0.5886524 0.5825605 0.1962600 0.5398156 -1.3488703 0.0074579 0.2344400 -0.0343691 -0.3710759 10 Cl -0.5886524 0.5825605 -0.1962600 0.5398156 -1.3488703 -0.0074579 -0.2344400 0.0343691 -0.3710759 11 Cl -0.5886524 -0.5825605 0.1962600 -0.5398156 -1.3488703 -0.0074579 0.2344400 0.0343691 -0.3710759 12 Cl -0.5886524 -0.5825605 -0.1962600 -0.5398156 -1.3488703 0.0074579 -0.2344400 -0.0343691 -0.3710759 13 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 -0.1203758 0.0000000 -0.0474850 -0.3478686 14 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 0.1203758 0.0000000 0.0474850 -0.3478686 15 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 -0.1203758 0.0000000 -0.0474850 -0.3478686 16 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 0.1203758 0.0000000 0.0474850 -0.3478686 17 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 -1.3320411 0.0000000 -1.0895281 -1.6165540 18 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 1.3320411 0.0000000 1.0895281 -1.6165540 19 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 1.3320411 0.0000000 1.0895281 -1.6165540 20 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 -1.3320411 0.0000000 -1.0895281 -1.6165540 21 Cl -0.5941895 0.1195324 0.6249775 0.1029729 -0.5140579 -0.4021804 0.5625292 -0.4268267 -1.0887346 22 Cl -0.5941895 0.1195324 -0.6249775 0.1029729 -0.5140579 0.4021804 -0.5625292 0.4268267 -1.0887346 23 Cl -0.5941895 -0.1195324 0.6249775 -0.1029729 -0.5140579 0.4021804 0.5625292 0.4268267 -1.0887346 24 Cl -0.5941895 -0.1195324 -0.6249775 -0.1029729 -0.5140579 -0.4021804 -0.5625292 -0.4268267 -1.0887346 25 Cl -0.5941895 0.1195324 0.6249775 0.1029729 -0.5140579 -0.4021804 0.5625292 -0.4268267 -1.0887346 26 Cl -0.5941895 0.1195324 -0.6249775 0.1029729 -0.5140579 0.4021804 -0.5625292 0.4268267 -1.0887346 27 Cl -0.5941895 -0.1195324 0.6249775 -0.1029729 -0.5140579 0.4021804 0.5625292 0.4268267 -1.0887346 28 Cl -0.5941895 -0.1195324 -0.6249775 -0.1029729 -0.5140579 -0.4021804 -0.5625292 -0.4268267 -1.0887346 29 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 -0.6408797 0.0000000 -0.6430975 2.0295209 30 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 0.6408797 0.0000000 0.6430975 2.0295209 31 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 0.6408797 0.0000000 0.6430975 2.0295209 32 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 -0.6408797 0.0000000 -0.6430975 2.0295209 33 Nb 2.5768009 -0.5754903 -0.8895340 -0.0917218 1.5487045 0.3179111 -0.8829414 0.2946846 2.1406894 34 Nb 2.5768009 -0.5754903 0.8895340 -0.0917218 1.5487045 -0.3179111 0.8829414 -0.2946846 2.1406894 35 Nb 2.5768009 0.5754903 -0.8895340 0.0917218 1.5487045 -0.3179111 -0.8829414 -0.2946846 2.1406894 36 Nb 2.5768009 0.5754903 0.8895340 0.0917218 1.5487045 0.3179111 0.8829414 0.2946846 2.1406894 37 Nb 2.5768009 -0.5754903 -0.8895340 -0.0917218 1.5487045 0.3179111 -0.8829414 0.2946846 2.1406894 38 Nb 2.5768009 -0.5754903 0.8895340 -0.0917218 1.5487045 -0.3179111 0.8829414 -0.2946846 2.1406894 39 Nb 2.5768009 0.5754903 -0.8895340 0.0917218 1.5487045 -0.3179111 -0.8829414 -0.2946846 2.1406894 40 Nb 2.5768009 0.5754903 0.8895340 0.0917218 1.5487045 0.3179111 0.8829414 0.2946846 2.1406894 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 18516/18516 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.246 Solver_block: 200 / 640 - Time: 2.243 Solver_block: 300 / 640 - Time: 2.239 Solver_block: 400 / 640 - Time: 2.243 Solver_block: 500 / 640 - Time: 2.243 Solver_block: 600 / 640 - Time: 2.241 Solver_block: 640 / 640 - Time: 0.962 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.466 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 18516/18516 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:37:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:37:09]------------------------- 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): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.758405770000000 -6.171519445000000 0.000000000000000 b 6.758405770000000 6.171519445000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.944438369999999 Atomic positions (fractional): 1 Cl 0.60458315016085 0.89541684983915 0.25000000000000 35.453 2 Cl 0.89541684983915 0.60458315016085 0.75000000000000 35.453 3 Cl 0.39541684983915 0.10458315016085 0.75000000000000 35.453 4 Cl 0.10458315016085 0.39541684983915 0.25000000000000 35.453 5 Cl 0.63523763521181 0.11411495132259 0.01075975331590 35.453 6 Cl 0.86476236478819 0.38588504867741 0.51075975331590 35.453 7 Cl 0.38588504867741 0.86476236478819 0.48924024668410 35.453 8 Cl 0.11411495132259 0.63523763521181 0.98924024668410 35.453 9 Cl 0.36476236478819 0.88588504867741 0.98924024668410 35.453 10 Cl 0.13523763521181 0.61411495132259 0.48924024668410 35.453 11 Cl 0.61411495132259 0.13523763521181 0.51075975331590 35.453 12 Cl 0.88588504867741 0.36476236478819 0.01075975331590 35.453 13 Cl 0.25213951356517 0.25213951356517 0.00000000000000 35.453 14 Cl 0.24786048643483 0.24786048643483 0.50000000000000 35.453 15 Cl 0.74786048643483 0.74786048643483 0.00000000000000 35.453 16 Cl 0.75213951356517 0.75213951356517 0.50000000000000 35.453 17 Cl 0.84808822805611 0.15191177194389 0.26832986491506 35.453 18 Cl 0.65191177194389 0.34808822805611 0.76832986491507 35.453 19 Cl 0.34808822805611 0.65191177194389 0.23167013508494 35.453 20 Cl 0.15191177194389 0.84808822805611 0.73167013508493 35.453 21 Cl 0.71579528457227 0.53351761863326 0.24962033711556 35.453 22 Cl 0.78420471542773 0.96648238136674 0.74962033711556 35.453 23 Cl 0.96648238136674 0.78420471542773 0.25037966288444 35.453 24 Cl 0.53351761863326 0.71579528457227 0.75037966288444 35.453 25 Cl 0.28420471542773 0.46648238136674 0.75037966288444 35.453 26 Cl 0.21579528457227 0.03351761863326 0.25037966288444 35.453 27 Cl 0.03351761863326 0.21579528457227 0.74962033711556 35.453 28 Cl 0.46648238136674 0.28420471542773 0.24962033711556 35.453 29 Nb 0.86262536699487 0.13737463300513 0.90042186887448 92.906 30 Nb 0.63737463300513 0.36262536699487 0.40042186887448 92.906 31 Nb 0.36262536699487 0.63737463300513 0.59957813112552 92.906 32 Nb 0.13737463300513 0.86262536699487 0.09957813112552 92.906 33 Nb 0.82749436084867 0.95483749077428 0.11264632148459 92.906 34 Nb 0.67250563915133 0.54516250922572 0.61264632148458 92.906 35 Nb 0.54516250922572 0.67250563915133 0.38735367851542 92.906 36 Nb 0.95483749077428 0.82749436084867 0.88735367851542 92.906 37 Nb 0.17250563915133 0.04516250922572 0.88735367851542 92.906 38 Nb 0.32749436084867 0.45483749077428 0.38735367851542 92.906 39 Nb 0.45483749077428 0.32749436084867 0.61264632148458 92.906 40 Nb 0.04516250922572 0.17250563915133 0.11264632148459 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.516811540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.343038890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.944438369999999 Atomic positions (fractional): 1 Cl 0.75000000000000 0.14541684983915 0.25000000000000 35.453 > 1 2 Cl 0.75000000000000 0.85458315016085 0.75000000000000 35.453 > 2 3 Cl 0.25000000000000 0.85458315016085 0.75000000000000 35.453 > 3 4 Cl 0.25000000000000 0.14541684983915 0.25000000000000 35.453 > 4 5 Cl 0.37467629326720 0.73943865805539 0.01075975331590 35.453 > 5 6 Cl 0.62532370673280 0.76056134194461 0.51075975331590 35.453 > 6 7 Cl 0.62532370673280 0.23943865805539 0.48924024668410 35.453 > 7 8 Cl 0.37467629326720 0.26056134194461 0.98924024668410 35.453 > 8 9 Cl 0.62532370673280 0.26056134194461 0.98924024668410 35.453 > 9 10 Cl 0.37467629326720 0.23943865805539 0.48924024668410 35.453 > 10 11 Cl 0.37467629326720 0.76056134194461 0.51075975331590 35.453 > 11 12 Cl 0.62532370673280 0.73943865805539 0.01075975331590 35.453 > 12 13 Cl 0.25213951356517 0.00000000000000 0.00000000000000 35.453 > 13 14 Cl 0.24786048643483 0.00000000000000 0.50000000000000 35.453 > 14 15 Cl 0.74786048643483 0.00000000000000 0.00000000000000 35.453 > 15 16 Cl 0.75213951356517 0.00000000000000 0.50000000000000 35.453 > 16 17 Cl 0.50000000000000 0.65191177194389 0.26832986491506 35.453 > 17 18 Cl 0.50000000000000 0.84808822805611 0.76832986491507 35.453 > 18 19 Cl 0.50000000000000 0.15191177194389 0.23167013508494 35.453 > 19 20 Cl 0.50000000000000 0.34808822805611 0.73167013508493 35.453 > 20 21 Cl 0.62465645160276 0.90886116703050 0.24962033711556 35.453 > 21 22 Cl 0.87534354839724 0.09113883296950 0.74962033711556 35.453 > 22 23 Cl 0.87534354839724 0.90886116703050 0.25037966288444 35.453 > 23 24 Cl 0.62465645160276 0.09113883296950 0.75037966288444 35.453 > 24 25 Cl 0.37534354839724 0.09113883296950 0.75037966288444 35.453 > 25 26 Cl 0.12465645160276 0.90886116703050 0.25037966288444 35.453 > 26 27 Cl 0.12465645160276 0.09113883296950 0.74962033711556 35.453 > 27 28 Cl 0.37534354839724 0.90886116703050 0.24962033711556 35.453 > 28 29 Cl 0.25000000000000 0.64541684983915 0.25000000000000 35.453 > 1 30 Cl 0.25000000000000 0.35458315016085 0.75000000000000 35.453 > 2 31 Cl 0.75000000000000 0.35458315016085 0.75000000000000 35.453 > 3 32 Cl 0.75000000000000 0.64541684983915 0.25000000000000 35.453 > 4 33 Cl 0.87467629326720 0.23943865805539 0.01075975331590 35.453 > 5 34 Cl 0.12532370673280 0.26056134194461 0.51075975331590 35.453 > 6 35 Cl 0.12532370673280 0.73943865805539 0.48924024668410 35.453 > 7 36 Cl 0.87467629326720 0.76056134194461 0.98924024668410 35.453 > 8 37 Cl 0.12532370673280 0.76056134194461 0.98924024668410 35.453 > 9 38 Cl 0.87467629326720 0.73943865805539 0.48924024668410 35.453 > 10 39 Cl 0.87467629326720 0.26056134194461 0.51075975331590 35.453 > 11 40 Cl 0.12532370673280 0.23943865805539 0.01075975331590 35.453 > 12 41 Cl 0.75213951356517 0.50000000000000 0.00000000000000 35.453 > 13 42 Cl 0.74786048643483 0.50000000000000 0.50000000000000 35.453 > 14 43 Cl 0.24786048643483 0.50000000000000 0.00000000000000 35.453 > 15 44 Cl 0.25213951356517 0.50000000000000 0.50000000000000 35.453 > 16 45 Cl 0.00000000000000 0.15191177194389 0.26832986491506 35.453 > 17 46 Cl 0.00000000000000 0.34808822805611 0.76832986491507 35.453 > 18 47 Cl 0.00000000000000 0.65191177194389 0.23167013508494 35.453 > 19 48 Cl 0.00000000000000 0.84808822805611 0.73167013508493 35.453 > 20 49 Cl 0.12465645160276 0.40886116703050 0.24962033711556 35.453 > 21 50 Cl 0.37534354839724 0.59113883296950 0.74962033711556 35.453 > 22 51 Cl 0.37534354839724 0.40886116703050 0.25037966288444 35.453 > 23 52 Cl 0.12465645160276 0.59113883296950 0.75037966288444 35.453 > 24 53 Cl 0.87534354839724 0.59113883296950 0.75037966288444 35.453 > 25 54 Cl 0.62465645160276 0.40886116703050 0.25037966288444 35.453 > 26 55 Cl 0.62465645160276 0.59113883296950 0.74962033711556 35.453 > 27 56 Cl 0.87534354839724 0.40886116703050 0.24962033711556 35.453 > 28 57 Nb 0.50000000000000 0.63737463300513 0.90042186887448 92.906 > 57 58 Nb 0.50000000000000 0.86262536699487 0.40042186887448 92.906 > 58 59 Nb 0.50000000000000 0.13737463300513 0.59957813112552 92.906 > 59 60 Nb 0.50000000000000 0.36262536699487 0.09957813112552 92.906 > 60 61 Nb 0.89116592581147 0.06367156496281 0.11264632148459 92.906 > 61 62 Nb 0.60883407418853 0.93632843503719 0.61264632148458 92.906 > 62 63 Nb 0.60883407418853 0.06367156496281 0.38735367851542 92.906 > 63 64 Nb 0.89116592581147 0.93632843503719 0.88735367851542 92.906 > 64 65 Nb 0.10883407418853 0.93632843503719 0.88735367851542 92.906 > 65 66 Nb 0.39116592581147 0.06367156496281 0.38735367851542 92.906 > 66 67 Nb 0.39116592581147 0.93632843503719 0.61264632148458 92.906 > 67 68 Nb 0.10883407418853 0.06367156496281 0.11264632148459 92.906 > 68 69 Nb 0.00000000000000 0.13737463300513 0.90042186887448 92.906 > 57 70 Nb 0.00000000000000 0.36262536699487 0.40042186887448 92.906 > 58 71 Nb 0.00000000000000 0.63737463300513 0.59957813112552 92.906 > 59 72 Nb 0.00000000000000 0.86262536699487 0.09957813112552 92.906 > 60 73 Nb 0.39116592581147 0.56367156496281 0.11264632148459 92.906 > 61 74 Nb 0.10883407418853 0.43632843503719 0.61264632148458 92.906 > 62 75 Nb 0.10883407418853 0.56367156496281 0.38735367851542 92.906 > 63 76 Nb 0.39116592581147 0.43632843503719 0.88735367851542 92.906 > 64 77 Nb 0.60883407418853 0.43632843503719 0.88735367851542 92.906 > 65 78 Nb 0.89116592581147 0.56367156496281 0.38735367851542 92.906 > 66 79 Nb 0.89116592581147 0.43632843503719 0.61264632148458 92.906 > 67 80 Nb 0.60883407418853 0.56367156496281 0.11264632148459 92.906 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0830146 0.0000000 0.0000000 0.0000000 5.6586225 0.0000000 0.0000000 0.0000000 5.9110902 -------------------------- Born effective charges -------------------------- 1 Cl -2.3065309 0.0000000 1.5196383 0.0000000 -0.4661755 0.0000000 1.5455157 0.0000000 -1.4268560 2 Cl -2.3065309 0.0000000 -1.5196383 0.0000000 -0.4661755 0.0000000 -1.5455157 0.0000000 -1.4268560 3 Cl -2.3065309 0.0000000 1.5196383 0.0000000 -0.4661755 0.0000000 1.5455157 0.0000000 -1.4268560 4 Cl -2.3065309 0.0000000 -1.5196383 0.0000000 -0.4661755 0.0000000 -1.5455157 0.0000000 -1.4268560 5 Cl -0.5886524 0.5825605 0.1962600 0.5398156 -1.3488703 0.0074579 0.2344400 -0.0343691 -0.3710759 6 Cl -0.5886524 0.5825605 -0.1962600 0.5398156 -1.3488703 -0.0074579 -0.2344400 0.0343691 -0.3710759 7 Cl -0.5886524 -0.5825605 0.1962600 -0.5398156 -1.3488703 -0.0074579 0.2344400 0.0343691 -0.3710759 8 Cl -0.5886524 -0.5825605 -0.1962600 -0.5398156 -1.3488703 0.0074579 -0.2344400 -0.0343691 -0.3710759 9 Cl -0.5886524 0.5825605 0.1962600 0.5398156 -1.3488703 0.0074579 0.2344400 -0.0343691 -0.3710759 10 Cl -0.5886524 0.5825605 -0.1962600 0.5398156 -1.3488703 -0.0074579 -0.2344400 0.0343691 -0.3710759 11 Cl -0.5886524 -0.5825605 0.1962600 -0.5398156 -1.3488703 -0.0074579 0.2344400 0.0343691 -0.3710759 12 Cl -0.5886524 -0.5825605 -0.1962600 -0.5398156 -1.3488703 0.0074579 -0.2344400 -0.0343691 -0.3710759 13 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 -0.1203758 0.0000000 -0.0474850 -0.3478686 14 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 0.1203758 0.0000000 0.0474850 -0.3478686 15 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 -0.1203758 0.0000000 -0.0474850 -0.3478686 16 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 0.1203758 0.0000000 0.0474850 -0.3478686 17 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 -1.3320411 0.0000000 -1.0895281 -1.6165540 18 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 1.3320411 0.0000000 1.0895281 -1.6165540 19 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 1.3320411 0.0000000 1.0895281 -1.6165540 20 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 -1.3320411 0.0000000 -1.0895281 -1.6165540 21 Cl -0.5941895 0.1195324 0.6249775 0.1029729 -0.5140579 -0.4021804 0.5625292 -0.4268267 -1.0887346 22 Cl -0.5941895 0.1195324 -0.6249775 0.1029729 -0.5140579 0.4021804 -0.5625292 0.4268267 -1.0887346 23 Cl -0.5941895 -0.1195324 0.6249775 -0.1029729 -0.5140579 0.4021804 0.5625292 0.4268267 -1.0887346 24 Cl -0.5941895 -0.1195324 -0.6249775 -0.1029729 -0.5140579 -0.4021804 -0.5625292 -0.4268267 -1.0887346 25 Cl -0.5941895 0.1195324 0.6249775 0.1029729 -0.5140579 -0.4021804 0.5625292 -0.4268267 -1.0887346 26 Cl -0.5941895 0.1195324 -0.6249775 0.1029729 -0.5140579 0.4021804 -0.5625292 0.4268267 -1.0887346 27 Cl -0.5941895 -0.1195324 0.6249775 -0.1029729 -0.5140579 0.4021804 0.5625292 0.4268267 -1.0887346 28 Cl -0.5941895 -0.1195324 -0.6249775 -0.1029729 -0.5140579 -0.4021804 -0.5625292 -0.4268267 -1.0887346 29 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 -0.6408797 0.0000000 -0.6430975 2.0295209 30 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 0.6408797 0.0000000 0.6430975 2.0295209 31 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 0.6408797 0.0000000 0.6430975 2.0295209 32 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 -0.6408797 0.0000000 -0.6430975 2.0295209 33 Nb 2.5768009 -0.5754903 -0.8895340 -0.0917218 1.5487045 0.3179111 -0.8829414 0.2946846 2.1406894 34 Nb 2.5768009 -0.5754903 0.8895340 -0.0917218 1.5487045 -0.3179111 0.8829414 -0.2946846 2.1406894 35 Nb 2.5768009 0.5754903 -0.8895340 0.0917218 1.5487045 -0.3179111 -0.8829414 -0.2946846 2.1406894 36 Nb 2.5768009 0.5754903 0.8895340 0.0917218 1.5487045 0.3179111 0.8829414 0.2946846 2.1406894 37 Nb 2.5768009 -0.5754903 -0.8895340 -0.0917218 1.5487045 0.3179111 -0.8829414 0.2946846 2.1406894 38 Nb 2.5768009 -0.5754903 0.8895340 -0.0917218 1.5487045 -0.3179111 0.8829414 -0.2946846 2.1406894 39 Nb 2.5768009 0.5754903 -0.8895340 0.0917218 1.5487045 -0.3179111 -0.8829414 -0.2946846 2.1406894 40 Nb 2.5768009 0.5754903 0.8895340 0.0917218 1.5487045 0.3179111 0.8829414 0.2946846 2.1406894 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 06:37:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:37:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.758405770000000 -6.171519445000000 0.000000000000000 b 6.758405770000000 6.171519445000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.944438369999999 Atomic positions (fractional): 1 Cl 0.60458315016085 0.89541684983915 0.25000000000000 35.453 2 Cl 0.89541684983915 0.60458315016085 0.75000000000000 35.453 3 Cl 0.39541684983915 0.10458315016085 0.75000000000000 35.453 4 Cl 0.10458315016085 0.39541684983915 0.25000000000000 35.453 5 Cl 0.63523763521181 0.11411495132259 0.01075975331590 35.453 6 Cl 0.86476236478819 0.38588504867741 0.51075975331590 35.453 7 Cl 0.38588504867741 0.86476236478819 0.48924024668410 35.453 8 Cl 0.11411495132259 0.63523763521181 0.98924024668410 35.453 9 Cl 0.36476236478819 0.88588504867741 0.98924024668410 35.453 10 Cl 0.13523763521181 0.61411495132259 0.48924024668410 35.453 11 Cl 0.61411495132259 0.13523763521181 0.51075975331590 35.453 12 Cl 0.88588504867741 0.36476236478819 0.01075975331590 35.453 13 Cl 0.25213951356517 0.25213951356517 0.00000000000000 35.453 14 Cl 0.24786048643483 0.24786048643483 0.50000000000000 35.453 15 Cl 0.74786048643483 0.74786048643483 0.00000000000000 35.453 16 Cl 0.75213951356517 0.75213951356517 0.50000000000000 35.453 17 Cl 0.84808822805611 0.15191177194389 0.26832986491506 35.453 18 Cl 0.65191177194389 0.34808822805611 0.76832986491507 35.453 19 Cl 0.34808822805611 0.65191177194389 0.23167013508494 35.453 20 Cl 0.15191177194389 0.84808822805611 0.73167013508493 35.453 21 Cl 0.71579528457227 0.53351761863326 0.24962033711556 35.453 22 Cl 0.78420471542773 0.96648238136674 0.74962033711556 35.453 23 Cl 0.96648238136674 0.78420471542773 0.25037966288444 35.453 24 Cl 0.53351761863326 0.71579528457227 0.75037966288444 35.453 25 Cl 0.28420471542773 0.46648238136674 0.75037966288444 35.453 26 Cl 0.21579528457227 0.03351761863326 0.25037966288444 35.453 27 Cl 0.03351761863326 0.21579528457227 0.74962033711556 35.453 28 Cl 0.46648238136674 0.28420471542773 0.24962033711556 35.453 29 Nb 0.86262536699487 0.13737463300513 0.90042186887448 92.906 30 Nb 0.63737463300513 0.36262536699487 0.40042186887448 92.906 31 Nb 0.36262536699487 0.63737463300513 0.59957813112552 92.906 32 Nb 0.13737463300513 0.86262536699487 0.09957813112552 92.906 33 Nb 0.82749436084867 0.95483749077428 0.11264632148459 92.906 34 Nb 0.67250563915133 0.54516250922572 0.61264632148458 92.906 35 Nb 0.54516250922572 0.67250563915133 0.38735367851542 92.906 36 Nb 0.95483749077428 0.82749436084867 0.88735367851542 92.906 37 Nb 0.17250563915133 0.04516250922572 0.88735367851542 92.906 38 Nb 0.32749436084867 0.45483749077428 0.38735367851542 92.906 39 Nb 0.45483749077428 0.32749436084867 0.61264632148458 92.906 40 Nb 0.04516250922572 0.17250563915133 0.11264632148459 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.516811540000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.343038890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.944438369999999 Atomic positions (fractional): 1 Cl 0.75000000000000 0.14541684983915 0.25000000000000 35.453 > 1 2 Cl 0.75000000000000 0.85458315016085 0.75000000000000 35.453 > 2 3 Cl 0.25000000000000 0.85458315016085 0.75000000000000 35.453 > 3 4 Cl 0.25000000000000 0.14541684983915 0.25000000000000 35.453 > 4 5 Cl 0.37467629326720 0.73943865805539 0.01075975331590 35.453 > 5 6 Cl 0.62532370673280 0.76056134194461 0.51075975331590 35.453 > 6 7 Cl 0.62532370673280 0.23943865805539 0.48924024668410 35.453 > 7 8 Cl 0.37467629326720 0.26056134194461 0.98924024668410 35.453 > 8 9 Cl 0.62532370673280 0.26056134194461 0.98924024668410 35.453 > 9 10 Cl 0.37467629326720 0.23943865805539 0.48924024668410 35.453 > 10 11 Cl 0.37467629326720 0.76056134194461 0.51075975331590 35.453 > 11 12 Cl 0.62532370673280 0.73943865805539 0.01075975331590 35.453 > 12 13 Cl 0.25213951356517 0.00000000000000 0.00000000000000 35.453 > 13 14 Cl 0.24786048643483 0.00000000000000 0.50000000000000 35.453 > 14 15 Cl 0.74786048643483 0.00000000000000 0.00000000000000 35.453 > 15 16 Cl 0.75213951356517 0.00000000000000 0.50000000000000 35.453 > 16 17 Cl 0.50000000000000 0.65191177194389 0.26832986491506 35.453 > 17 18 Cl 0.50000000000000 0.84808822805611 0.76832986491507 35.453 > 18 19 Cl 0.50000000000000 0.15191177194389 0.23167013508494 35.453 > 19 20 Cl 0.50000000000000 0.34808822805611 0.73167013508493 35.453 > 20 21 Cl 0.62465645160276 0.90886116703050 0.24962033711556 35.453 > 21 22 Cl 0.87534354839724 0.09113883296950 0.74962033711556 35.453 > 22 23 Cl 0.87534354839724 0.90886116703050 0.25037966288444 35.453 > 23 24 Cl 0.62465645160276 0.09113883296950 0.75037966288444 35.453 > 24 25 Cl 0.37534354839724 0.09113883296950 0.75037966288444 35.453 > 25 26 Cl 0.12465645160276 0.90886116703050 0.25037966288444 35.453 > 26 27 Cl 0.12465645160276 0.09113883296950 0.74962033711556 35.453 > 27 28 Cl 0.37534354839724 0.90886116703050 0.24962033711556 35.453 > 28 29 Cl 0.25000000000000 0.64541684983915 0.25000000000000 35.453 > 1 30 Cl 0.25000000000000 0.35458315016085 0.75000000000000 35.453 > 2 31 Cl 0.75000000000000 0.35458315016085 0.75000000000000 35.453 > 3 32 Cl 0.75000000000000 0.64541684983915 0.25000000000000 35.453 > 4 33 Cl 0.87467629326720 0.23943865805539 0.01075975331590 35.453 > 5 34 Cl 0.12532370673280 0.26056134194461 0.51075975331590 35.453 > 6 35 Cl 0.12532370673280 0.73943865805539 0.48924024668410 35.453 > 7 36 Cl 0.87467629326720 0.76056134194461 0.98924024668410 35.453 > 8 37 Cl 0.12532370673280 0.76056134194461 0.98924024668410 35.453 > 9 38 Cl 0.87467629326720 0.73943865805539 0.48924024668410 35.453 > 10 39 Cl 0.87467629326720 0.26056134194461 0.51075975331590 35.453 > 11 40 Cl 0.12532370673280 0.23943865805539 0.01075975331590 35.453 > 12 41 Cl 0.75213951356517 0.50000000000000 0.00000000000000 35.453 > 13 42 Cl 0.74786048643483 0.50000000000000 0.50000000000000 35.453 > 14 43 Cl 0.24786048643483 0.50000000000000 0.00000000000000 35.453 > 15 44 Cl 0.25213951356517 0.50000000000000 0.50000000000000 35.453 > 16 45 Cl 0.00000000000000 0.15191177194389 0.26832986491506 35.453 > 17 46 Cl 0.00000000000000 0.34808822805611 0.76832986491507 35.453 > 18 47 Cl 0.00000000000000 0.65191177194389 0.23167013508494 35.453 > 19 48 Cl 0.00000000000000 0.84808822805611 0.73167013508493 35.453 > 20 49 Cl 0.12465645160276 0.40886116703050 0.24962033711556 35.453 > 21 50 Cl 0.37534354839724 0.59113883296950 0.74962033711556 35.453 > 22 51 Cl 0.37534354839724 0.40886116703050 0.25037966288444 35.453 > 23 52 Cl 0.12465645160276 0.59113883296950 0.75037966288444 35.453 > 24 53 Cl 0.87534354839724 0.59113883296950 0.75037966288444 35.453 > 25 54 Cl 0.62465645160276 0.40886116703050 0.25037966288444 35.453 > 26 55 Cl 0.62465645160276 0.59113883296950 0.74962033711556 35.453 > 27 56 Cl 0.87534354839724 0.40886116703050 0.24962033711556 35.453 > 28 57 Nb 0.50000000000000 0.63737463300513 0.90042186887448 92.906 > 57 58 Nb 0.50000000000000 0.86262536699487 0.40042186887448 92.906 > 58 59 Nb 0.50000000000000 0.13737463300513 0.59957813112552 92.906 > 59 60 Nb 0.50000000000000 0.36262536699487 0.09957813112552 92.906 > 60 61 Nb 0.89116592581147 0.06367156496281 0.11264632148459 92.906 > 61 62 Nb 0.60883407418853 0.93632843503719 0.61264632148458 92.906 > 62 63 Nb 0.60883407418853 0.06367156496281 0.38735367851542 92.906 > 63 64 Nb 0.89116592581147 0.93632843503719 0.88735367851542 92.906 > 64 65 Nb 0.10883407418853 0.93632843503719 0.88735367851542 92.906 > 65 66 Nb 0.39116592581147 0.06367156496281 0.38735367851542 92.906 > 66 67 Nb 0.39116592581147 0.93632843503719 0.61264632148458 92.906 > 67 68 Nb 0.10883407418853 0.06367156496281 0.11264632148459 92.906 > 68 69 Nb 0.00000000000000 0.13737463300513 0.90042186887448 92.906 > 57 70 Nb 0.00000000000000 0.36262536699487 0.40042186887448 92.906 > 58 71 Nb 0.00000000000000 0.63737463300513 0.59957813112552 92.906 > 59 72 Nb 0.00000000000000 0.86262536699487 0.09957813112552 92.906 > 60 73 Nb 0.39116592581147 0.56367156496281 0.11264632148459 92.906 > 61 74 Nb 0.10883407418853 0.43632843503719 0.61264632148458 92.906 > 62 75 Nb 0.10883407418853 0.56367156496281 0.38735367851542 92.906 > 63 76 Nb 0.39116592581147 0.43632843503719 0.88735367851542 92.906 > 64 77 Nb 0.60883407418853 0.43632843503719 0.88735367851542 92.906 > 65 78 Nb 0.89116592581147 0.56367156496281 0.38735367851542 92.906 > 66 79 Nb 0.89116592581147 0.43632843503719 0.61264632148458 92.906 > 67 80 Nb 0.60883407418853 0.56367156496281 0.11264632148459 92.906 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0830146 0.0000000 0.0000000 0.0000000 5.6586225 0.0000000 0.0000000 0.0000000 5.9110902 -------------------------- Born effective charges -------------------------- 1 Cl -2.3065309 0.0000000 1.5196383 0.0000000 -0.4661755 0.0000000 1.5455157 0.0000000 -1.4268560 2 Cl -2.3065309 0.0000000 -1.5196383 0.0000000 -0.4661755 0.0000000 -1.5455157 0.0000000 -1.4268560 3 Cl -2.3065309 0.0000000 1.5196383 0.0000000 -0.4661755 0.0000000 1.5455157 0.0000000 -1.4268560 4 Cl -2.3065309 0.0000000 -1.5196383 0.0000000 -0.4661755 0.0000000 -1.5455157 0.0000000 -1.4268560 5 Cl -0.5886524 0.5825605 0.1962600 0.5398156 -1.3488703 0.0074579 0.2344400 -0.0343691 -0.3710759 6 Cl -0.5886524 0.5825605 -0.1962600 0.5398156 -1.3488703 -0.0074579 -0.2344400 0.0343691 -0.3710759 7 Cl -0.5886524 -0.5825605 0.1962600 -0.5398156 -1.3488703 -0.0074579 0.2344400 0.0343691 -0.3710759 8 Cl -0.5886524 -0.5825605 -0.1962600 -0.5398156 -1.3488703 0.0074579 -0.2344400 -0.0343691 -0.3710759 9 Cl -0.5886524 0.5825605 0.1962600 0.5398156 -1.3488703 0.0074579 0.2344400 -0.0343691 -0.3710759 10 Cl -0.5886524 0.5825605 -0.1962600 0.5398156 -1.3488703 -0.0074579 -0.2344400 0.0343691 -0.3710759 11 Cl -0.5886524 -0.5825605 0.1962600 -0.5398156 -1.3488703 -0.0074579 0.2344400 0.0343691 -0.3710759 12 Cl -0.5886524 -0.5825605 -0.1962600 -0.5398156 -1.3488703 0.0074579 -0.2344400 -0.0343691 -0.3710759 13 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 -0.1203758 0.0000000 -0.0474850 -0.3478686 14 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 0.1203758 0.0000000 0.0474850 -0.3478686 15 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 -0.1203758 0.0000000 -0.0474850 -0.3478686 16 Cl -1.6736252 0.0000000 0.0000000 0.0000000 -0.1329506 0.1203758 0.0000000 0.0474850 -0.3478686 17 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 -1.3320411 0.0000000 -1.0895281 -1.6165540 18 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 1.3320411 0.0000000 1.0895281 -1.6165540 19 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 1.3320411 0.0000000 1.0895281 -1.6165540 20 Cl -0.4241902 0.0000000 0.0000000 0.0000000 -1.1667296 -1.3320411 0.0000000 -1.0895281 -1.6165540 21 Cl -0.5941895 0.1195324 0.6249775 0.1029729 -0.5140579 -0.4021804 0.5625292 -0.4268267 -1.0887346 22 Cl -0.5941895 0.1195324 -0.6249775 0.1029729 -0.5140579 0.4021804 -0.5625292 0.4268267 -1.0887346 23 Cl -0.5941895 -0.1195324 0.6249775 -0.1029729 -0.5140579 0.4021804 0.5625292 0.4268267 -1.0887346 24 Cl -0.5941895 -0.1195324 -0.6249775 -0.1029729 -0.5140579 -0.4021804 -0.5625292 -0.4268267 -1.0887346 25 Cl -0.5941895 0.1195324 0.6249775 0.1029729 -0.5140579 -0.4021804 0.5625292 -0.4268267 -1.0887346 26 Cl -0.5941895 0.1195324 -0.6249775 0.1029729 -0.5140579 0.4021804 -0.5625292 0.4268267 -1.0887346 27 Cl -0.5941895 -0.1195324 0.6249775 -0.1029729 -0.5140579 0.4021804 0.5625292 0.4268267 -1.0887346 28 Cl -0.5941895 -0.1195324 -0.6249775 -0.1029729 -0.5140579 -0.4021804 -0.5625292 -0.4268267 -1.0887346 29 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 -0.6408797 0.0000000 -0.6430975 2.0295209 30 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 0.6408797 0.0000000 0.6430975 2.0295209 31 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 0.6408797 0.0000000 0.6430975 2.0295209 32 Nb 1.6164282 0.0000000 0.0000000 0.0000000 2.3943030 -0.6408797 0.0000000 -0.6430975 2.0295209 33 Nb 2.5768009 -0.5754903 -0.8895340 -0.0917218 1.5487045 0.3179111 -0.8829414 0.2946846 2.1406894 34 Nb 2.5768009 -0.5754903 0.8895340 -0.0917218 1.5487045 -0.3179111 0.8829414 -0.2946846 2.1406894 35 Nb 2.5768009 0.5754903 -0.8895340 0.0917218 1.5487045 -0.3179111 -0.8829414 -0.2946846 2.1406894 36 Nb 2.5768009 0.5754903 0.8895340 0.0917218 1.5487045 0.3179111 0.8829414 0.2946846 2.1406894 37 Nb 2.5768009 -0.5754903 -0.8895340 -0.0917218 1.5487045 0.3179111 -0.8829414 0.2946846 2.1406894 38 Nb 2.5768009 -0.5754903 0.8895340 -0.0917218 1.5487045 -0.3179111 0.8829414 -0.2946846 2.1406894 39 Nb 2.5768009 0.5754903 -0.8895340 0.0917218 1.5487045 -0.3179111 -0.8829414 -0.2946846 2.1406894 40 Nb 2.5768009 0.5754903 0.8895340 0.0917218 1.5487045 0.3179111 0.8829414 0.2946846 2.1406894 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.43, Number of G-points: 293, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 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 1.245 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.120 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.484 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.563 ( 0.000 0.000 0.000) 0.000 6.620 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.270 ( 0.000 0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 7.409 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 7.432 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.843 ( 0.000 0.000 0.000) 0.000 7.877 ( 0.000 0.000 0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 7.985 ( 0.000 0.000 0.000) 0.000 8.111 ( 0.000 0.000 0.000) 0.000 8.187 ( 0.000 0.000 0.000) 0.000 8.385 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.399 ( 0.000 0.000 0.000) 0.000 8.428 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.552 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.945 ( 0.000 0.000 0.000) 0.000 8.951 ( 0.000 0.000 0.000) 0.000 9.112 ( 0.000 0.000 0.000) 0.000 9.150 ( 0.000 0.000 0.000) 0.000 9.692 ( 0.000 0.000 0.000) 0.000 9.788 ( 0.000 0.000 0.000) 0.000 10.124 ( 0.000 0.000 0.000) 0.000 10.306 ( 0.000 0.000 0.000) 0.000 10.310 ( 0.000 0.000 0.000) 0.000 10.322 ( 0.000 0.000 0.000) 0.000 10.429 ( 0.000 0.000 0.000) 0.000 10.434 ( 0.000 0.000 0.000) 0.000 10.452 ( 0.000 0.000 0.000) 0.000 10.472 ( 0.000 0.000 0.000) 0.000 10.576 ( 0.000 0.000 0.000) 0.000 10.693 ( 0.000 0.000 0.000) 0.000 10.781 ( 0.000 0.000 0.000) 0.000 10.848 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 11.223 ( 0.000 0.000 0.000) 0.000 11.397 ( 0.000 0.000 0.000) 0.000 11.564 ( 0.000 0.000 0.000) 0.000 11.605 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 12.595 -14.027 0.000) 18.852 0.527 ( 19.052 -14.287 0.000) 23.813 0.753 ( 31.807 -14.565 0.000) 34.983 1.343 ( 10.843 0.162 0.000) 10.845 1.485 ( -9.900 4.727 0.000) 10.971 1.640 ( 1.508 -1.993 0.000) 2.499 1.883 ( 7.487 1.801 0.000) 7.701 1.930 ( -7.174 -1.268 0.000) 7.285 2.093 ( -7.255 2.228 0.000) 7.590 2.166 ( -0.658 2.838 0.000) 2.913 2.257 ( -2.299 2.657 0.000) 3.513 2.347 ( -11.898 0.387 0.000) 11.905 2.932 ( 2.909 -3.065 0.000) 4.226 3.198 ( -1.089 0.086 0.000) 1.092 3.215 ( -2.361 0.461 0.000) 2.405 3.259 ( 0.229 0.089 0.000) 0.246 3.365 ( 2.275 -0.655 0.000) 2.367 3.459 ( -1.302 0.586 0.000) 1.427 3.614 ( 2.642 0.542 0.000) 2.697 3.655 ( -0.820 -1.990 0.000) 2.152 3.808 ( 0.646 0.439 0.000) 0.781 3.854 ( -3.632 -1.367 0.000) 3.880 3.887 ( -0.385 3.104 0.000) 3.128 3.967 ( -2.168 0.758 0.000) 2.297 3.985 ( -0.032 -0.678 0.000) 0.679 3.997 ( 3.681 0.305 0.000) 3.694 4.055 ( 1.201 1.669 0.000) 2.056 4.063 ( 1.010 1.586 0.000) 1.881 4.081 ( 2.585 0.750 0.000) 2.692 4.082 ( 0.887 1.082 0.000) 1.399 4.089 ( 1.386 -0.009 0.000) 1.386 4.107 ( -0.694 -0.482 0.000) 0.845 4.135 ( -1.565 -0.496 0.000) 1.642 4.161 ( -0.952 0.234 0.000) 0.980 4.178 ( -0.004 0.399 0.000) 0.399 4.195 ( 1.023 -1.471 0.000) 1.791 4.272 ( 2.199 -0.246 0.000) 2.213 4.272 ( -2.760 0.596 0.000) 2.824 4.332 ( -1.351 -0.260 0.000) 1.376 4.405 ( -2.475 -0.583 0.000) 2.543 4.482 ( -4.180 0.376 0.000) 4.197 4.542 ( -7.976 -0.510 0.000) 7.992 4.545 ( 6.065 -0.748 0.000) 6.111 4.558 ( 3.863 -2.750 0.000) 4.742 4.638 ( 4.374 0.052 0.000) 4.374 4.673 ( -0.986 -0.853 0.000) 1.304 4.697 ( 0.519 0.731 0.000) 0.896 4.749 ( 3.679 0.583 0.000) 3.725 4.779 ( -3.612 -0.317 0.000) 3.625 4.798 ( 1.337 -1.893 0.000) 2.318 4.875 ( -2.445 0.754 0.000) 2.559 4.896 ( -0.709 0.777 0.000) 1.052 4.947 ( -0.123 0.068 0.000) 0.140 4.950 ( 0.075 0.518 0.000) 0.524 5.005 ( -1.098 1.416 0.000) 1.792 5.055 ( -2.291 0.472 0.000) 2.339 5.333 ( 9.998 0.462 0.000) 10.008 5.471 ( -0.621 -0.084 0.000) 0.626 5.526 ( -1.955 0.783 0.000) 2.106 5.919 ( -14.822 -0.484 0.000) 14.830 6.237 ( 3.397 0.018 0.000) 3.397 6.293 ( -0.396 -1.555 0.000) 1.604 6.363 ( 0.944 -1.191 0.000) 1.520 6.382 ( 1.855 -0.188 0.000) 1.865 6.388 ( 8.354 1.425 0.000) 8.475 6.487 ( 1.678 -0.798 0.000) 1.858 6.510 ( -0.258 -1.793 0.000) 1.812 6.538 ( -3.993 -0.800 0.000) 4.073 6.606 ( 0.324 1.877 0.000) 1.905 6.658 ( 8.910 8.976 0.000) 12.647 6.801 ( -3.830 -0.338 0.000) 3.845 6.915 ( -4.874 1.517 0.000) 5.105 7.133 ( -0.639 -1.025 0.000) 1.208 7.226 ( -0.327 -0.190 0.000) 0.378 7.236 ( 3.000 0.189 0.000) 3.006 7.285 ( 2.370 -0.101 0.000) 2.372 7.389 ( -0.093 -1.360 0.000) 1.363 7.394 ( -1.330 1.215 0.000) 1.802 7.448 ( 0.784 0.470 0.000) 0.914 7.454 ( 0.343 -0.549 0.000) 0.647 7.471 ( 2.169 -1.153 0.000) 2.456 7.477 ( 4.297 -1.658 0.000) 4.606 7.789 ( -5.823 2.199 0.000) 6.224 7.814 ( -3.757 0.211 0.000) 3.763 7.994 ( 5.635 1.111 0.000) 5.744 8.076 ( 4.951 4.086 0.000) 6.420 8.156 ( 1.525 -0.078 0.000) 1.527 8.202 ( 0.508 -1.104 0.000) 1.215 8.353 ( -1.087 1.954 0.000) 2.236 8.382 ( -1.571 0.709 0.000) 1.723 8.392 ( 0.125 -0.435 0.000) 0.453 8.402 ( -0.362 -0.808 0.000) 0.886 8.433 ( -0.268 0.722 0.000) 0.770 8.446 ( -0.728 0.119 0.000) 0.738 8.564 ( 1.377 0.065 0.000) 1.379 8.583 ( 0.127 -0.180 0.000) 0.221 8.939 ( -0.360 0.862 0.000) 0.934 8.941 ( -0.358 0.219 0.000) 0.420 9.126 ( 0.183 -1.355 0.000) 1.367 9.214 ( -3.936 -2.380 0.000) 4.600 9.684 ( -2.339 -1.440 0.000) 2.747 9.757 ( 0.676 3.691 0.000) 3.752 10.173 ( 0.967 -4.219 0.000) 4.329 10.298 ( -1.055 -0.336 0.000) 1.107 10.332 ( 1.272 0.685 0.000) 1.445 10.368 ( -2.995 -1.621 0.000) 3.405 10.446 ( 1.895 0.432 0.000) 1.944 10.447 ( -0.927 -0.819 0.000) 1.237 10.476 ( 3.580 -2.051 0.000) 4.126 10.587 ( 2.086 0.407 0.000) 2.126 10.597 ( -2.337 -1.044 0.000) 2.560 10.733 ( -5.543 -1.909 0.000) 5.863 10.794 ( 5.286 7.497 0.000) 9.173 10.854 ( -1.551 2.855 0.000) 3.249 10.897 ( 2.815 -0.854 0.000) 2.942 10.932 ( 2.249 1.390 0.000) 2.644 11.271 ( 2.605 -3.042 0.000) 4.005 11.399 ( -2.533 -2.815 0.000) 3.787 11.530 ( -0.117 3.721 0.000) 3.723 11.577 ( -1.837 1.749 0.000) 2.537 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 12.328 -13.151 0.000) 18.026 1.001 ( 14.421 -11.259 0.000) 18.295 1.209 ( -10.388 8.804 0.000) 13.617 1.319 ( 9.063 2.223 0.000) 9.332 1.422 ( 11.643 -3.498 0.000) 12.157 1.771 ( -14.995 2.023 0.000) 15.131 1.783 ( 12.728 -3.943 0.000) 13.325 1.954 ( 3.466 -0.135 0.000) 3.469 1.988 ( -1.202 1.470 0.000) 1.899 2.047 ( -10.297 4.030 0.000) 11.058 2.163 ( -6.016 1.417 0.000) 6.180 2.164 ( -4.801 0.756 0.000) 4.860 3.045 ( 4.147 -3.750 0.000) 5.591 3.152 ( -3.425 2.096 0.000) 4.016 3.199 ( 1.046 -0.545 0.000) 1.180 3.241 ( -1.796 1.075 0.000) 2.093 3.404 ( 1.691 -0.286 0.000) 1.715 3.427 ( -1.629 0.046 0.000) 1.630 3.649 ( 3.276 0.902 0.000) 3.398 3.669 ( -1.982 -1.740 0.000) 2.638 3.824 ( -2.890 -2.667 0.000) 3.932 3.834 ( 2.353 -0.033 0.000) 2.353 3.836 ( 0.930 3.133 0.000) 3.268 3.903 ( -4.071 1.032 0.000) 4.200 3.999 ( 0.682 -0.390 0.000) 0.786 4.020 ( -0.979 0.774 0.000) 1.248 4.054 ( 1.707 0.110 0.000) 1.711 4.069 ( 0.544 1.372 0.000) 1.476 4.075 ( 3.728 0.822 0.000) 3.817 4.108 ( 2.510 0.572 0.000) 2.574 4.109 ( -0.435 0.246 0.000) 0.500 4.121 ( -1.505 -1.450 0.000) 2.089 4.130 ( 1.414 -0.144 0.000) 1.422 4.143 ( -1.576 -0.489 0.000) 1.650 4.176 ( 0.907 -0.031 0.000) 0.908 4.216 ( -2.907 0.862 0.000) 3.033 4.267 ( 6.732 0.332 0.000) 6.740 4.298 ( 0.077 -1.692 0.000) 1.694 4.310 ( -1.891 -0.175 0.000) 1.899 4.396 ( 0.242 -0.584 0.000) 0.632 4.405 ( -7.005 1.765 0.000) 7.224 4.430 ( -3.733 0.268 0.000) 3.743 4.631 ( 2.571 -0.634 0.000) 2.648 4.655 ( -1.464 -0.330 0.000) 1.500 4.675 ( 5.503 -2.081 0.000) 5.883 4.689 ( 2.493 0.323 0.000) 2.513 4.710 ( 1.039 -1.346 0.000) 1.700 4.731 ( -2.481 -0.441 0.000) 2.520 4.754 ( -1.565 0.800 0.000) 1.758 4.797 ( -2.712 2.953 0.000) 4.010 4.882 ( 2.931 -2.504 0.000) 3.854 4.911 ( 1.449 -1.412 0.000) 2.023 4.938 ( -0.281 0.975 0.000) 1.015 4.947 ( 0.264 -0.560 0.000) 0.619 4.955 ( -1.855 1.552 0.000) 2.419 4.998 ( -3.100 1.536 0.000) 3.460 5.465 ( -0.287 -0.347 0.000) 0.450 5.476 ( 2.290 1.231 0.000) 2.600 5.512 ( 10.600 0.868 0.000) 10.636 5.706 ( -15.393 -1.182 0.000) 15.439 6.295 ( 4.404 0.542 0.000) 4.437 6.317 ( -1.771 -2.677 0.000) 3.210 6.384 ( 0.935 0.820 0.000) 1.244 6.396 ( -1.023 0.934 0.000) 1.385 6.420 ( 3.769 0.440 0.000) 3.795 6.478 ( -5.269 -0.911 0.000) 5.347 6.540 ( -0.269 -2.171 0.000) 2.188 6.574 ( 0.133 2.302 0.000) 2.306 6.603 ( 9.230 -0.027 0.000) 9.230 6.679 ( 6.354 1.613 0.000) 6.556 6.726 ( -6.525 -0.172 0.000) 6.527 6.794 ( -7.003 1.702 0.000) 7.207 7.157 ( -0.122 -2.407 0.000) 2.410 7.199 ( 0.003 2.599 0.000) 2.599 7.285 ( 3.202 -0.508 0.000) 3.242 7.340 ( -1.710 0.364 0.000) 1.748 7.360 ( 2.707 -0.957 0.000) 2.871 7.405 ( -1.537 -1.162 0.000) 1.927 7.448 ( 0.347 0.597 0.000) 0.691 7.448 ( -1.211 -0.427 0.000) 1.284 7.543 ( 3.793 -2.238 0.000) 4.404 7.600 ( 7.168 -1.442 0.000) 7.311 7.660 ( -4.750 3.435 0.000) 5.862 7.728 ( -6.568 0.795 0.000) 6.616 8.047 ( 3.985 1.172 0.000) 4.154 8.074 ( -0.612 0.277 0.000) 0.672 8.192 ( 1.041 -1.720 0.000) 2.010 8.221 ( -0.239 -0.120 0.000) 0.268 8.315 ( -0.062 0.696 0.000) 0.699 8.338 ( -1.706 1.230 0.000) 2.103 8.404 ( 0.149 -0.689 0.000) 0.705 8.412 ( 0.346 -0.533 0.000) 0.636 8.418 ( 0.049 0.943 0.000) 0.944 8.429 ( -0.935 0.278 0.000) 0.975 8.581 ( 1.031 0.249 0.000) 1.060 8.586 ( -0.297 -0.259 0.000) 0.394 8.925 ( 0.042 0.314 0.000) 0.316 8.930 ( -0.466 0.240 0.000) 0.524 9.155 ( 0.639 -1.397 0.000) 1.536 9.188 ( -1.636 0.450 0.000) 1.697 9.682 ( -2.643 -3.127 0.000) 4.094 9.709 ( 1.831 4.182 0.000) 4.565 10.256 ( -0.071 -4.510 0.000) 4.511 10.294 ( -0.018 0.102 0.000) 0.103 10.326 ( 0.499 1.327 0.000) 1.418 10.338 ( -0.254 1.802 0.000) 1.820 10.459 ( -0.160 -1.322 0.000) 1.332 10.466 ( 1.601 0.784 0.000) 1.782 10.546 ( 2.214 0.243 0.000) 2.227 10.569 ( -2.749 -0.650 0.000) 2.825 10.641 ( 4.015 -1.836 0.000) 4.415 10.724 ( -2.562 -5.161 0.000) 5.762 10.732 ( -3.000 2.520 0.000) 3.918 10.793 ( 2.073 5.704 0.000) 6.069 10.927 ( 1.247 1.346 0.000) 1.835 10.930 ( -0.235 -0.665 0.000) 0.705 11.374 ( 2.310 -4.268 0.000) 4.853 11.422 ( -1.878 -4.577 0.000) 4.948 11.457 ( 0.746 5.317 0.000) 5.369 11.501 ( -2.469 3.373 0.000) 4.180 ======================= Grid point 6 (4/27) ======================= q-point: ( 0.20 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 19.737 0.000 0.000) 19.737 0.759 ( 23.268 0.000 0.000) 23.268 1.188 ( 36.335 0.000 0.000) 36.335 1.418 ( -5.426 -0.000 0.000) 5.426 1.533 ( 9.815 0.000 0.000) 9.815 1.649 ( 2.262 0.000 0.000) 2.262 1.778 ( -11.574 -0.000 0.000) 11.574 1.931 ( -5.261 -0.000 0.000) 5.261 2.028 ( -0.871 -0.000 0.000) 0.871 2.161 ( -10.167 -0.000 0.000) 10.167 2.166 ( -2.550 -0.000 0.000) 2.550 2.182 ( -9.938 -0.000 0.000) 9.938 2.974 ( 5.821 0.000 0.000) 5.821 3.190 ( 0.382 0.000 0.000) 0.382 3.194 ( -1.402 -0.000 0.000) 1.402 3.258 ( -0.870 -0.000 0.000) 0.870 3.399 ( 2.504 0.000 0.000) 2.504 3.432 ( -2.288 -0.000 0.000) 2.288 3.621 ( -1.343 -0.000 0.000) 1.343 3.666 ( 3.299 0.000 0.000) 3.299 3.774 ( -4.810 -0.000 0.000) 4.810 3.829 ( 1.667 0.000 0.000) 1.667 3.903 ( -0.944 -0.000 0.000) 0.944 3.911 ( -5.516 -0.000 0.000) 5.516 3.983 ( 0.775 0.000 0.000) 0.775 4.038 ( -0.449 -0.000 0.000) 0.449 4.053 ( -2.058 -0.000 0.000) 2.058 4.083 ( -3.113 -0.000 0.000) 3.113 4.103 ( 1.647 0.000 0.000) 1.647 4.105 ( -0.072 -0.000 0.000) 0.072 4.114 ( 2.369 0.000 0.000) 2.369 4.115 ( 1.305 0.000 0.000) 1.305 4.141 ( -2.446 -0.000 0.000) 2.446 4.152 ( 5.633 0.000 0.000) 5.633 4.175 ( 0.249 0.000 0.000) 0.249 4.205 ( 3.678 0.000 0.000) 3.678 4.231 ( -3.188 -0.000 0.000) 3.188 4.308 ( -1.894 -0.000 0.000) 1.894 4.341 ( 3.451 0.000 0.000) 3.451 4.364 ( -0.300 -0.000 0.000) 0.300 4.428 ( -6.192 -0.000 0.000) 6.192 4.447 ( -1.975 -0.000 0.000) 1.975 4.583 ( 3.292 0.000 0.000) 3.292 4.653 ( 7.117 0.000 0.000) 7.117 4.653 ( -0.911 -0.000 0.000) 0.911 4.682 ( 1.755 0.000 0.000) 1.755 4.714 ( 1.016 0.000 0.000) 1.016 4.714 ( -3.706 -0.000 0.000) 3.706 4.781 ( -1.406 -0.000 0.000) 1.406 4.831 ( 5.839 0.000 0.000) 5.839 4.845 ( -1.258 -0.000 0.000) 1.258 4.895 ( -0.611 -0.000 0.000) 0.611 4.939 ( -0.769 -0.000 0.000) 0.769 4.947 ( -0.870 -0.000 0.000) 0.870 4.999 ( -1.444 -0.000 0.000) 1.444 5.020 ( -2.707 -0.000 0.000) 2.707 5.460 ( -0.548 -0.000 0.000) 0.548 5.505 ( -1.889 -0.000 0.000) 1.889 5.527 ( 14.701 0.000 0.000) 14.701 5.684 ( -15.778 -0.000 0.000) 15.778 6.227 ( -3.014 -0.000 0.000) 3.014 6.293 ( 4.090 0.000 0.000) 4.090 6.412 ( 2.264 0.000 0.000) 2.264 6.419 ( 3.979 0.000 0.000) 3.979 6.421 ( -5.296 -0.000 0.000) 5.296 6.452 ( -2.040 -0.000 0.000) 2.040 6.490 ( -0.039 -0.000 0.000) 0.039 6.598 ( 7.984 0.000 0.000) 7.984 6.630 ( 2.028 0.000 0.000) 2.028 6.716 ( -6.308 -0.000 0.000) 6.308 6.790 ( -0.747 -0.000 0.000) 0.747 6.830 ( -7.750 -0.000 0.000) 7.750 7.115 ( -0.592 -0.000 0.000) 0.592 7.238 ( 1.515 0.000 0.000) 1.515 7.285 ( 2.954 0.000 0.000) 2.954 7.321 ( 3.142 0.000 0.000) 3.142 7.373 ( -0.185 -0.000 0.000) 0.185 7.387 ( -1.603 -0.000 0.000) 1.603 7.439 ( -0.851 -0.000 0.000) 0.851 7.452 ( 0.243 0.000 0.000) 0.243 7.513 ( 3.861 0.000 0.000) 3.861 7.570 ( 8.249 0.000 0.000) 8.249 7.729 ( -6.740 -0.000 0.000) 6.740 7.732 ( -4.574 -0.000 0.000) 4.574 8.078 ( 4.243 0.000 0.000) 4.243 8.139 ( 1.415 0.000 0.000) 1.415 8.173 ( -5.275 -0.000 0.000) 5.275 8.200 ( 0.387 0.000 0.000) 0.387 8.351 ( -1.706 -0.000 0.000) 1.706 8.361 ( -1.709 -0.000 0.000) 1.709 8.388 ( 0.214 0.000 0.000) 0.214 8.391 ( 0.218 0.000 0.000) 0.218 8.431 ( -0.246 -0.000 0.000) 0.246 8.433 ( -1.123 -0.000 0.000) 1.123 8.582 ( -0.154 -0.000 0.000) 0.154 8.586 ( 1.172 0.000 0.000) 1.172 8.939 ( -0.468 -0.000 0.000) 0.468 8.940 ( -0.319 -0.000 0.000) 0.319 9.119 ( 0.519 0.000 0.000) 0.519 9.151 ( 0.127 0.000 0.000) 0.127 9.624 ( -3.539 -0.000 0.000) 3.539 9.782 ( -0.143 -0.000 0.000) 0.143 10.171 ( 3.029 0.000 0.000) 3.029 10.276 ( -1.166 -0.000 0.000) 1.166 10.367 ( 2.644 0.000 0.000) 2.644 10.374 ( 2.253 0.000 0.000) 2.253 10.424 ( -1.460 -0.000 0.000) 1.460 10.483 ( 2.274 0.000 0.000) 2.274 10.523 ( 5.127 0.000 0.000) 5.127 10.545 ( -3.418 -0.000 0.000) 3.418 10.630 ( -5.223 -0.000 0.000) 5.223 10.637 ( 3.837 0.000 0.000) 3.837 10.816 ( -3.502 -0.000 0.000) 3.502 10.909 ( 1.413 0.000 0.000) 1.413 10.923 ( 1.091 0.000 0.000) 1.091 11.019 ( 3.115 0.000 0.000) 3.115 11.258 ( 1.317 0.000 0.000) 1.317 11.316 ( -4.950 -0.000 0.000) 4.950 11.547 ( -3.700 -0.000 0.000) 3.700 11.559 ( 0.053 0.000 0.000) 0.053 ======================= Grid point 7 (5/27) ======================= q-point: ( 0.40 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 18.104 -5.301 0.000) 18.864 1.107 ( 15.142 -5.016 0.000) 15.952 1.260 ( -4.871 11.069 0.000) 12.093 1.432 ( -5.954 11.284 0.000) 12.758 1.596 ( -12.738 1.307 0.000) 12.805 1.685 ( 24.655 -2.158 0.000) 24.750 1.767 ( -14.541 -2.390 0.000) 14.736 1.793 ( 3.816 -7.822 0.000) 8.703 1.996 ( -12.345 -0.819 0.000) 12.372 2.044 ( -2.525 3.291 0.000) 4.148 2.138 ( -2.409 -1.075 0.000) 2.638 2.141 ( 13.279 0.240 0.000) 13.282 3.084 ( 6.534 -1.536 0.000) 6.712 3.160 ( -1.159 2.429 0.000) 2.691 3.211 ( 1.695 -0.495 0.000) 1.766 3.219 ( -2.968 0.506 0.000) 3.011 3.416 ( 0.214 0.353 0.000) 0.413 3.428 ( 1.380 0.041 0.000) 1.381 3.611 ( -2.079 -1.257 0.000) 2.429 3.702 ( 1.774 0.468 0.000) 1.835 3.729 ( -3.191 -2.369 0.000) 3.974 3.825 ( -5.260 -0.369 0.000) 5.273 3.864 ( 2.076 -0.954 0.000) 2.284 3.890 ( 0.639 0.867 0.000) 1.077 3.992 ( -1.100 -0.784 0.000) 1.351 4.009 ( -1.545 0.399 0.000) 1.596 4.035 ( -1.115 -0.670 0.000) 1.301 4.042 ( -1.927 -0.004 0.000) 1.927 4.086 ( -4.182 0.029 0.000) 4.182 4.095 ( -0.979 0.289 0.000) 1.021 4.113 ( -0.714 0.513 0.000) 0.879 4.128 ( -0.555 -0.324 0.000) 0.642 4.132 ( 0.462 -0.481 0.000) 0.666 4.174 ( 1.215 0.676 0.000) 1.391 4.180 ( -3.135 0.092 0.000) 3.136 4.215 ( 2.166 1.015 0.000) 2.392 4.265 ( -3.786 0.665 0.000) 3.844 4.287 ( 4.209 -1.730 0.000) 4.550 4.366 ( -0.475 1.300 0.000) 1.384 4.376 ( 4.886 0.391 0.000) 4.902 4.412 ( -1.356 0.529 0.000) 1.456 4.420 ( 5.510 -0.449 0.000) 5.528 4.631 ( -2.311 0.037 0.000) 2.311 4.639 ( 1.721 -1.420 0.000) 2.231 4.683 ( -0.119 0.181 0.000) 0.217 4.719 ( 1.978 -0.898 0.000) 2.173 4.722 ( 1.095 -0.523 0.000) 1.213 4.727 ( -3.264 1.298 0.000) 3.512 4.749 ( 3.489 -0.073 0.000) 3.489 4.808 ( -1.484 2.444 0.000) 2.859 4.908 ( 0.591 -1.286 0.000) 1.415 4.916 ( 1.183 0.092 0.000) 1.187 4.925 ( -2.261 -0.121 0.000) 2.264 4.949 ( 4.926 -1.082 0.000) 5.043 4.963 ( -0.910 1.633 0.000) 1.869 4.982 ( -1.738 0.899 0.000) 1.957 5.453 ( -5.861 0.023 0.000) 5.861 5.476 ( -7.533 -1.177 0.000) 7.625 5.480 ( -0.598 0.474 0.000) 0.763 5.744 ( 15.137 0.846 0.000) 15.160 6.206 ( -4.072 -3.372 0.000) 5.287 6.332 ( -3.188 -0.483 0.000) 3.225 6.363 ( 1.340 -0.325 0.000) 1.379 6.418 ( -2.319 0.071 0.000) 2.321 6.418 ( 0.232 1.437 0.000) 1.456 6.466 ( 1.233 -1.005 0.000) 1.591 6.520 ( 1.304 -1.032 0.000) 1.663 6.609 ( 0.024 1.483 0.000) 1.483 6.612 ( -6.472 0.107 0.000) 6.473 6.698 ( -7.888 1.187 0.000) 7.976 6.739 ( 7.506 0.325 0.000) 7.513 6.772 ( 1.705 0.598 0.000) 1.806 7.119 ( -0.496 -1.613 0.000) 1.688 7.236 ( 0.119 1.734 0.000) 1.738 7.324 ( 2.430 -0.125 0.000) 2.433 7.329 ( -2.106 1.731 0.000) 2.726 7.376 ( -0.536 -0.370 0.000) 0.652 7.413 ( 5.623 -0.306 0.000) 5.631 7.433 ( -0.094 -0.153 0.000) 0.180 7.456 ( 0.153 -0.131 0.000) 0.201 7.583 ( 4.861 -0.802 0.000) 4.926 7.626 ( -7.098 -0.165 0.000) 7.100 7.644 ( -3.195 2.859 0.000) 4.287 7.698 ( 6.694 -0.750 0.000) 6.736 8.058 ( -5.521 1.905 0.000) 5.840 8.115 ( 2.182 1.420 0.000) 2.603 8.177 ( 1.047 -1.714 0.000) 2.009 8.207 ( -0.565 -0.769 0.000) 0.954 8.328 ( 0.076 0.619 0.000) 0.623 8.333 ( -1.197 0.760 0.000) 1.418 8.387 ( -0.427 -0.335 0.000) 0.543 8.410 ( 0.659 -0.969 0.000) 1.172 8.414 ( -1.059 0.115 0.000) 1.065 8.424 ( -0.598 0.076 0.000) 0.603 8.576 ( -0.661 -0.011 0.000) 0.661 8.595 ( 0.312 0.200 0.000) 0.371 8.931 ( -0.284 0.435 0.000) 0.520 8.932 ( 0.114 0.314 0.000) 0.334 9.141 ( 0.794 -1.425 0.000) 1.632 9.164 ( -0.385 -0.865 0.000) 0.947 9.592 ( -2.933 -2.171 0.000) 3.649 9.771 ( 0.424 1.463 0.000) 1.523 10.231 ( 3.074 -1.222 0.000) 3.308 10.274 ( -0.311 -1.322 0.000) 1.358 10.365 ( -0.152 1.934 0.000) 1.940 10.372 ( -0.661 1.688 0.000) 1.813 10.431 ( -0.669 -1.578 0.000) 1.714 10.503 ( -3.201 -1.385 0.000) 3.487 10.505 ( 2.214 1.385 0.000) 2.611 10.566 ( 0.324 0.207 0.000) 0.385 10.639 ( 2.345 -3.564 0.000) 4.266 10.702 ( 4.375 -0.150 0.000) 4.377 10.745 ( -1.768 3.574 0.000) 3.988 10.919 ( 2.415 3.130 0.000) 3.953 10.920 ( -1.012 0.344 0.000) 1.069 10.993 ( 1.453 5.105 0.000) 5.308 11.272 ( -4.167 -4.419 0.000) 6.074 11.340 ( 0.849 -6.058 0.000) 6.117 11.472 ( -4.367 1.574 0.000) 4.642 11.545 ( 0.861 2.292 0.000) 2.448 ======================= Grid point 8 (6/27) ======================= q-point: (-0.40 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -5.865 15.498 0.000) 16.571 1.072 ( -6.533 16.092 0.000) 17.367 1.216 ( -6.155 7.596 0.000) 9.776 1.276 ( 13.742 -5.940 0.000) 14.971 1.359 ( -7.661 3.835 0.000) 8.567 1.671 ( -2.271 -1.821 0.000) 2.911 1.794 ( -11.977 -2.998 0.000) 12.346 1.945 ( 7.296 -3.407 0.000) 8.052 2.016 ( 2.835 -0.600 0.000) 2.897 2.019 ( 4.844 -3.193 0.000) 5.802 2.135 ( -2.807 -3.611 0.000) 4.574 2.343 ( 11.988 0.275 0.000) 11.991 3.073 ( -1.919 4.585 0.000) 4.970 3.191 ( 4.427 -1.013 0.000) 4.541 3.192 ( -0.425 -0.241 0.000) 0.488 3.243 ( 0.618 -0.780 0.000) 0.996 3.403 ( -0.219 1.519 0.000) 1.534 3.442 ( 0.379 -0.316 0.000) 0.494 3.593 ( -2.026 -0.763 0.000) 2.165 3.709 ( 0.614 0.533 0.000) 0.813 3.758 ( -0.854 -4.291 0.000) 4.375 3.780 ( -2.613 -1.302 0.000) 2.919 3.905 ( 2.996 0.964 0.000) 3.148 3.914 ( 0.838 -2.180 0.000) 2.335 3.976 ( -2.123 -0.908 0.000) 2.309 3.992 ( -0.477 -0.034 0.000) 0.478 4.004 ( -3.354 -0.117 0.000) 3.356 4.039 ( -0.194 -0.926 0.000) 0.946 4.048 ( -1.415 -0.316 0.000) 1.450 4.065 ( -2.089 0.184 0.000) 2.097 4.087 ( -1.334 0.079 0.000) 1.336 4.110 ( -1.705 -0.790 0.000) 1.879 4.139 ( -0.388 -0.547 0.000) 0.671 4.159 ( -0.834 -0.615 0.000) 1.037 4.183 ( 1.209 0.957 0.000) 1.542 4.193 ( -2.611 1.132 0.000) 2.846 4.232 ( 0.906 -1.142 0.000) 1.458 4.339 ( 1.706 -0.021 0.000) 1.706 4.358 ( 2.979 2.807 0.000) 4.093 4.406 ( 0.609 -0.285 0.000) 0.672 4.469 ( 6.514 -0.203 0.000) 6.517 4.538 ( 8.583 -0.565 0.000) 8.602 4.567 ( -5.855 0.484 0.000) 5.875 4.643 ( -2.729 0.203 0.000) 2.737 4.671 ( -0.228 1.928 0.000) 1.941 4.695 ( 1.218 0.259 0.000) 1.246 4.713 ( -2.497 2.806 0.000) 3.756 4.740 ( -1.069 -0.660 0.000) 1.256 4.772 ( -1.114 -1.370 0.000) 1.766 4.780 ( 2.399 -0.151 0.000) 2.404 4.893 ( -1.167 0.210 0.000) 1.186 4.910 ( -0.965 -1.378 0.000) 1.682 4.933 ( 0.790 1.949 0.000) 2.103 4.946 ( -0.403 1.221 0.000) 1.286 4.955 ( 0.980 -1.529 0.000) 1.816 5.039 ( 4.261 -0.163 0.000) 4.264 5.299 ( -9.563 -1.118 0.000) 9.629 5.474 ( 0.262 0.144 0.000) 0.299 5.497 ( 1.725 -0.991 0.000) 1.989 5.944 ( 13.798 0.842 0.000) 13.824 6.198 ( -4.430 -2.945 0.000) 5.320 6.281 ( -3.629 -0.744 0.000) 3.704 6.374 ( -4.074 1.405 0.000) 4.309 6.378 ( -1.286 0.021 0.000) 1.286 6.416 ( 2.295 -0.273 0.000) 2.311 6.474 ( -5.219 -1.078 0.000) 5.329 6.504 ( 0.136 -2.709 0.000) 2.712 6.560 ( -5.521 1.541 0.000) 5.732 6.585 ( -1.021 1.974 0.000) 2.223 6.603 ( 3.477 1.117 0.000) 3.652 6.819 ( 4.154 0.672 0.000) 4.208 6.834 ( 3.038 -2.810 0.000) 4.138 7.153 ( -0.049 -2.992 0.000) 2.992 7.198 ( -0.124 2.580 0.000) 2.583 7.263 ( -2.106 2.042 0.000) 2.934 7.355 ( -0.838 1.700 0.000) 1.895 7.361 ( 1.481 -0.708 0.000) 1.642 7.432 ( -1.026 0.846 0.000) 1.330 7.438 ( 0.117 -0.093 0.000) 0.149 7.486 ( 2.418 0.859 0.000) 2.566 7.533 ( -3.898 1.101 0.000) 4.051 7.543 ( -2.493 3.487 0.000) 4.287 7.697 ( 6.649 -2.385 0.000) 7.064 7.791 ( 3.763 -0.650 0.000) 3.819 7.959 ( -6.232 -0.444 0.000) 6.248 8.099 ( 0.173 2.490 0.000) 2.496 8.198 ( -0.824 0.671 0.000) 1.063 8.217 ( 0.414 -1.192 0.000) 1.262 8.312 ( 0.039 0.205 0.000) 0.209 8.344 ( 1.556 -0.963 0.000) 1.830 8.389 ( -0.990 -1.263 0.000) 1.605 8.403 ( -0.307 -0.005 0.000) 0.307 8.412 ( -0.639 0.095 0.000) 0.646 8.434 ( 0.648 -0.686 0.000) 0.944 8.564 ( -0.805 0.099 0.000) 0.811 8.592 ( -0.076 0.289 0.000) 0.299 8.923 ( -0.040 0.099 0.000) 0.106 8.935 ( 0.414 -0.051 0.000) 0.417 9.162 ( -0.255 0.330 0.000) 0.417 9.184 ( 0.964 -2.194 0.000) 2.396 9.609 ( -1.679 -4.020 0.000) 4.356 9.751 ( 0.825 2.046 0.000) 2.206 10.290 ( 2.171 -1.015 0.000) 2.396 10.309 ( -0.431 -0.679 0.000) 0.804 10.316 ( -0.535 0.803 0.000) 0.965 10.334 ( -0.179 1.327 0.000) 1.339 10.426 ( -1.738 -0.666 0.000) 1.861 10.496 ( -2.038 -1.716 0.000) 2.664 10.508 ( 2.613 2.485 0.000) 3.606 10.589 ( 1.081 -1.430 0.000) 1.793 10.648 ( -1.989 4.723 0.000) 5.124 10.697 ( -1.622 -1.163 0.000) 1.996 10.765 ( 3.185 -1.203 0.000) 3.405 10.867 ( 3.240 6.230 0.000) 7.022 10.906 ( -0.098 -0.338 0.000) 0.351 10.950 ( -0.743 2.286 0.000) 2.404 11.329 ( -1.621 -7.614 0.000) 7.785 11.376 ( -3.572 2.778 0.000) 4.525 11.456 ( 1.070 -5.731 0.000) 5.830 11.516 ( 1.277 3.321 0.000) 3.558 ======================= Grid point 9 (7/27) ======================= q-point: (-0.20 0.20 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 17.882 0.000) 17.882 0.697 ( 0.000 20.550 0.000) 20.550 0.842 ( 0.000 22.874 0.000) 22.874 1.265 ( 0.000 1.111 0.000) 1.111 1.517 ( -0.000 -5.434 0.000) 5.434 1.667 ( 0.000 1.707 0.000) 1.707 1.732 ( -0.000 -4.395 0.000) 4.395 2.026 ( 0.000 2.831 0.000) 2.831 2.096 ( -0.000 -5.756 0.000) 5.756 2.106 ( -0.000 -3.792 0.000) 3.792 2.184 ( -0.000 -5.714 0.000) 5.714 2.439 ( -0.000 -0.187 0.000) 0.187 2.979 ( 0.000 4.854 0.000) 4.854 3.201 ( -0.000 -0.644 0.000) 0.644 3.241 ( -0.000 -0.142 0.000) 0.142 3.247 ( -0.000 -0.448 0.000) 0.448 3.369 ( 0.000 1.824 0.000) 1.824 3.453 ( -0.000 -0.780 0.000) 0.780 3.586 ( -0.000 -0.451 0.000) 0.451 3.695 ( 0.000 1.809 0.000) 1.809 3.788 ( -0.000 -1.396 0.000) 1.396 3.826 ( -0.000 -4.427 0.000) 4.427 3.911 ( 0.000 1.820 0.000) 1.820 3.957 ( -0.000 -2.278 0.000) 2.278 3.969 ( -0.000 -0.104 0.000) 0.104 3.988 ( 0.000 0.246 0.000) 0.246 3.996 ( -0.000 -2.338 0.000) 2.338 4.037 ( -0.000 -1.018 0.000) 1.018 4.054 ( -0.000 -0.157 0.000) 0.157 4.055 ( -0.000 -1.247 0.000) 1.247 4.079 ( -0.000 -0.138 0.000) 0.138 4.129 ( -0.000 -2.525 0.000) 2.525 4.140 ( 0.000 1.159 0.000) 1.159 4.145 ( -0.000 -0.375 0.000) 0.375 4.174 ( 0.000 0.958 0.000) 0.958 4.177 ( -0.000 -0.771 0.000) 0.771 4.272 ( -0.000 -2.051 0.000) 2.051 4.332 ( 0.000 4.469 0.000) 4.469 4.350 ( 0.000 0.285 0.000) 0.285 4.420 ( -0.000 -0.608 0.000) 0.608 4.499 ( 0.000 0.553 0.000) 0.553 4.553 ( 0.000 0.706 0.000) 0.706 4.566 ( 0.000 0.193 0.000) 0.193 4.603 ( 0.000 5.234 0.000) 5.234 4.661 ( 0.000 1.361 0.000) 1.361 4.664 ( -0.000 -1.301 0.000) 1.301 4.680 ( -0.000 -0.589 0.000) 0.589 4.715 ( 0.000 1.340 0.000) 1.340 4.791 ( -0.000 -1.651 0.000) 1.651 4.808 ( -0.000 -0.230 0.000) 0.230 4.884 ( 0.000 0.726 0.000) 0.726 4.917 ( 0.000 1.295 0.000) 1.295 4.930 ( -0.000 -1.625 0.000) 1.625 4.936 ( -0.000 -0.773 0.000) 0.773 4.987 ( -0.000 -1.621 0.000) 1.621 5.070 ( -0.000 -0.067 0.000) 0.067 5.240 ( -0.000 -1.078 0.000) 1.078 5.476 ( 0.000 0.026 0.000) 0.026 5.532 ( -0.000 -1.068 0.000) 1.068 6.088 ( 0.000 0.960 0.000) 0.960 6.175 ( -0.000 -2.332 0.000) 2.332 6.261 ( -0.000 -0.689 0.000) 0.689 6.287 ( 0.000 1.023 0.000) 1.023 6.365 ( 0.000 0.077 0.000) 0.077 6.450 ( 0.000 3.221 0.000) 3.221 6.468 ( -0.000 -1.362 0.000) 1.362 6.473 ( -0.000 -2.094 0.000) 2.094 6.547 ( 0.000 2.298 0.000) 2.298 6.556 ( -0.000 -3.229 0.000) 3.229 6.606 ( 0.000 2.081 0.000) 2.081 6.839 ( 0.000 0.636 0.000) 0.636 6.914 ( -0.000 -3.137 0.000) 3.137 7.161 ( 0.000 1.794 0.000) 1.794 7.207 ( -0.000 -3.288 0.000) 3.288 7.216 ( 0.000 1.144 0.000) 1.144 7.299 ( 0.000 3.743 0.000) 3.743 7.388 ( -0.000 -1.065 0.000) 1.065 7.403 ( 0.000 1.037 0.000) 1.037 7.435 ( 0.000 0.217 0.000) 0.217 7.468 ( 0.000 2.490 0.000) 2.490 7.481 ( 0.000 1.753 0.000) 1.753 7.489 ( 0.000 1.416 0.000) 1.416 7.813 ( -0.000 -2.980 0.000) 2.980 7.827 ( -0.000 -0.572 0.000) 0.572 7.908 ( -0.000 -1.288 0.000) 1.288 8.050 ( 0.000 3.089 0.000) 3.089 8.169 ( 0.000 1.829 0.000) 1.829 8.217 ( 0.000 1.004 0.000) 1.004 8.331 ( -0.000 -1.755 0.000) 1.755 8.382 ( -0.000 -1.043 0.000) 1.043 8.399 ( 0.000 0.454 0.000) 0.454 8.405 ( -0.000 -2.146 0.000) 2.146 8.408 ( -0.000 -0.191 0.000) 0.191 8.448 ( -0.000 -0.337 0.000) 0.337 8.554 ( 0.000 0.171 0.000) 0.171 8.586 ( 0.000 0.317 0.000) 0.317 8.927 ( -0.000 -0.642 0.000) 0.642 8.941 ( -0.000 -0.205 0.000) 0.205 9.148 ( 0.000 1.235 0.000) 1.235 9.233 ( -0.000 -2.364 0.000) 2.364 9.670 ( -0.000 -4.991 0.000) 4.991 9.728 ( 0.000 1.844 0.000) 1.844 10.238 ( 0.000 4.453 0.000) 4.453 10.313 ( 0.000 0.669 0.000) 0.669 10.322 ( -0.000 -0.309 0.000) 0.309 10.376 ( -0.000 -3.587 0.000) 3.587 10.421 ( -0.000 -0.653 0.000) 0.653 10.481 ( 0.000 1.493 0.000) 1.493 10.499 ( 0.000 1.806 0.000) 1.806 10.573 ( 0.000 1.431 0.000) 1.431 10.637 ( -0.000 -2.576 0.000) 2.576 10.652 ( 0.000 1.910 0.000) 1.910 10.827 ( 0.000 3.394 0.000) 3.394 10.827 ( -0.000 -2.931 0.000) 2.931 10.893 ( 0.000 2.394 0.000) 2.394 10.913 ( -0.000 -0.147 0.000) 0.147 11.294 ( 0.000 3.386 0.000) 3.386 11.442 ( -0.000 -6.889 0.000) 6.889 11.471 ( 0.000 3.528 0.000) 3.528 11.544 ( -0.000 -3.901 0.000) 3.901 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.40 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 17.225 0.000 0.000) 17.225 1.182 ( -1.585 -0.000 0.000) 1.585 1.399 ( 5.686 0.000 0.000) 5.686 1.408 ( -9.746 -0.000 0.000) 9.746 1.482 ( -4.738 -0.000 0.000) 4.738 1.614 ( -2.710 -0.000 0.000) 2.710 1.714 ( 1.646 0.000 0.000) 1.646 1.752 ( -16.146 -0.000 0.000) 16.146 2.004 ( -5.554 -0.000 0.000) 5.554 2.013 ( 16.283 0.000 0.000) 16.283 2.090 ( -1.554 -0.000 0.000) 1.554 2.352 ( 11.832 0.000 0.000) 11.832 3.167 ( 5.368 0.000 0.000) 5.368 3.172 ( -2.881 -0.000 0.000) 2.881 3.176 ( -0.161 -0.000 0.000) 0.161 3.229 ( 1.098 0.000 0.000) 1.098 3.437 ( -0.151 -0.000 0.000) 0.151 3.438 ( 1.370 0.000 0.000) 1.370 3.576 ( -1.272 -0.000 0.000) 1.272 3.670 ( -1.627 -0.000 0.000) 1.627 3.713 ( -0.399 -0.000 0.000) 0.399 3.747 ( -3.754 -0.000 0.000) 3.754 3.868 ( -0.017 -0.000 0.000) 0.017 3.908 ( 1.347 0.000 0.000) 1.347 3.965 ( -0.385 -0.000 0.000) 0.385 3.990 ( -1.024 -0.000 0.000) 1.024 4.012 ( -4.675 -0.000 0.000) 4.675 4.025 ( 0.504 0.000 0.000) 0.504 4.041 ( -0.611 -0.000 0.000) 0.611 4.076 ( -1.543 -0.000 0.000) 1.543 4.089 ( -2.874 -0.000 0.000) 2.874 4.105 ( -1.961 -0.000 0.000) 1.961 4.114 ( -0.537 -0.000 0.000) 0.537 4.144 ( -1.444 -0.000 0.000) 1.444 4.184 ( 0.055 0.000 0.000) 0.055 4.228 ( 0.314 0.000 0.000) 0.314 4.234 ( -1.719 -0.000 0.000) 1.719 4.335 ( 1.735 0.000 0.000) 1.735 4.398 ( -0.745 -0.000 0.000) 0.745 4.407 ( 3.761 0.000 0.000) 3.761 4.466 ( 8.437 0.000 0.000) 8.437 4.526 ( 7.499 0.000 0.000) 7.499 4.571 ( -5.299 -0.000 0.000) 5.299 4.653 ( 1.132 0.000 0.000) 1.132 4.674 ( -1.881 -0.000 0.000) 1.881 4.713 ( -0.413 -0.000 0.000) 0.413 4.731 ( -0.006 -0.000 0.000) 0.006 4.735 ( 1.149 0.000 0.000) 1.149 4.770 ( -0.501 -0.000 0.000) 0.501 4.811 ( -1.318 -0.000 0.000) 1.318 4.877 ( -3.353 -0.000 0.000) 3.353 4.904 ( -1.133 -0.000 0.000) 1.133 4.905 ( 0.772 0.000 0.000) 0.772 4.965 ( -0.296 -0.000 0.000) 0.296 4.989 ( 1.308 0.000 0.000) 1.308 5.041 ( 5.876 0.000 0.000) 5.876 5.279 ( -9.601 -0.000 0.000) 9.601 5.477 ( 1.470 0.000 0.000) 1.470 5.478 ( -0.154 -0.000 0.000) 0.154 5.958 ( 11.858 0.000 0.000) 11.858 6.125 ( -2.294 -0.000 0.000) 2.294 6.269 ( -3.067 -0.000 0.000) 3.067 6.385 ( -1.844 -0.000 0.000) 1.844 6.396 ( 1.857 0.000 0.000) 1.857 6.427 ( -0.766 -0.000 0.000) 0.766 6.445 ( -7.504 -0.000 0.000) 7.504 6.457 ( -1.303 -0.000 0.000) 1.303 6.603 ( -5.578 -0.000 0.000) 5.578 6.607 ( 3.368 0.000 0.000) 3.368 6.620 ( -0.089 -0.000 0.000) 0.089 6.781 ( 0.375 0.000 0.000) 0.375 6.833 ( 4.249 0.000 0.000) 4.249 7.097 ( -0.483 -0.000 0.000) 0.483 7.252 ( -0.013 -0.000 0.000) 0.013 7.319 ( -1.545 -0.000 0.000) 1.545 7.350 ( 1.223 0.000 0.000) 1.223 7.373 ( 0.123 0.000 0.000) 0.123 7.439 ( 0.756 0.000 0.000) 0.756 7.441 ( -1.741 -0.000 0.000) 1.741 7.498 ( 4.449 0.000 0.000) 4.449 7.539 ( -3.517 -0.000 0.000) 3.517 7.627 ( -2.435 -0.000 0.000) 2.435 7.664 ( 6.919 0.000 0.000) 6.919 7.779 ( 4.464 0.000 0.000) 4.464 7.964 ( -8.156 -0.000 0.000) 8.156 8.151 ( 0.916 0.000 0.000) 0.916 8.178 ( 0.901 0.000 0.000) 0.901 8.187 ( -0.900 -0.000 0.000) 0.900 8.327 ( -0.427 -0.000 0.000) 0.427 8.331 ( 0.036 0.000 0.000) 0.036 8.396 ( 0.233 0.000 0.000) 0.233 8.397 ( 0.137 0.000 0.000) 0.137 8.401 ( -0.741 -0.000 0.000) 0.741 8.413 ( -0.712 -0.000 0.000) 0.712 8.567 ( -0.554 -0.000 0.000) 0.554 8.597 ( -0.133 -0.000 0.000) 0.133 8.930 ( -0.236 -0.000 0.000) 0.236 8.937 ( 0.173 0.000 0.000) 0.173 9.139 ( 0.580 0.000 0.000) 0.580 9.157 ( 0.197 0.000 0.000) 0.197 9.539 ( -1.673 -0.000 0.000) 1.673 9.785 ( 0.222 0.000 0.000) 0.222 10.257 ( -0.150 -0.000 0.000) 0.150 10.271 ( 2.701 0.000 0.000) 2.701 10.354 ( -2.244 -0.000 0.000) 2.244 10.394 ( -0.574 -0.000 0.000) 0.574 10.396 ( 0.034 0.000 0.000) 0.034 10.443 ( -2.857 -0.000 0.000) 2.857 10.545 ( 0.949 0.000 0.000) 0.949 10.586 ( 1.635 0.000 0.000) 1.635 10.654 ( 2.706 0.000 0.000) 2.706 10.763 ( 3.487 0.000 0.000) 3.487 10.777 ( 0.513 0.000 0.000) 0.513 10.903 ( -1.452 -0.000 0.000) 1.452 10.961 ( 1.308 0.000 0.000) 1.308 11.087 ( 1.426 0.000 0.000) 1.426 11.162 ( -4.088 -0.000 0.000) 4.088 11.273 ( -0.084 -0.000 0.000) 0.084 11.423 ( -3.447 -0.000 0.000) 3.447 11.574 ( 0.617 0.000 0.000) 0.617 ======================= Grid point 13 (9/27) ======================= q-point: (-0.40 0.40 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 7.994 0.000) 7.994 1.287 ( 0.000 13.597 0.000) 13.597 1.311 ( 0.000 1.788 0.000) 1.788 1.349 ( -0.000 -2.355 0.000) 2.355 1.379 ( 0.000 8.768 0.000) 8.768 1.604 ( -0.000 -2.554 0.000) 2.554 1.636 ( -0.000 -2.112 0.000) 2.112 1.835 ( -0.000 -9.510 0.000) 9.510 1.993 ( -0.000 -4.727 0.000) 4.727 2.070 ( 0.000 0.872 0.000) 0.872 2.119 ( 0.000 2.083 0.000) 2.083 2.444 ( 0.000 0.306 0.000) 0.306 3.122 ( 0.000 3.050 0.000) 3.050 3.181 ( -0.000 -0.515 0.000) 0.515 3.217 ( -0.000 -0.813 0.000) 0.813 3.238 ( -0.000 -0.115 0.000) 0.115 3.434 ( 0.000 1.705 0.000) 1.705 3.436 ( -0.000 -0.270 0.000) 0.270 3.569 ( -0.000 -0.419 0.000) 0.419 3.687 ( -0.000 -3.204 0.000) 3.204 3.711 ( -0.000 -0.352 0.000) 0.352 3.731 ( -0.000 -1.453 0.000) 1.453 3.881 ( -0.000 -1.757 0.000) 1.757 3.936 ( -0.000 -1.252 0.000) 1.252 3.961 ( 0.000 0.916 0.000) 0.916 3.974 ( 0.000 0.308 0.000) 0.308 3.986 ( -0.000 -0.226 0.000) 0.226 4.012 ( -0.000 -0.266 0.000) 0.266 4.033 ( -0.000 -0.097 0.000) 0.097 4.060 ( 0.000 0.285 0.000) 0.285 4.080 ( 0.000 0.371 0.000) 0.371 4.082 ( -0.000 -0.547 0.000) 0.547 4.119 ( -0.000 -0.897 0.000) 0.897 4.139 ( -0.000 -0.752 0.000) 0.752 4.193 ( -0.000 -0.804 0.000) 0.804 4.206 ( 0.000 1.764 0.000) 1.764 4.227 ( 0.000 0.345 0.000) 0.345 4.348 ( -0.000 -0.281 0.000) 0.281 4.399 ( -0.000 -0.585 0.000) 0.585 4.445 ( 0.000 2.013 0.000) 2.013 4.507 ( -0.000 -0.178 0.000) 0.178 4.573 ( 0.000 0.233 0.000) 0.233 4.602 ( 0.000 1.763 0.000) 1.763 4.612 ( -0.000 -1.431 0.000) 1.431 4.668 ( -0.000 -0.753 0.000) 0.753 4.700 ( 0.000 1.375 0.000) 1.375 4.728 ( -0.000 -0.989 0.000) 0.989 4.735 ( 0.000 1.573 0.000) 1.573 4.755 ( 0.000 0.839 0.000) 0.839 4.794 ( 0.000 0.231 0.000) 0.231 4.859 ( -0.000 -1.296 0.000) 1.296 4.887 ( -0.000 -0.060 0.000) 0.060 4.934 ( -0.000 -1.813 0.000) 1.813 4.958 ( 0.000 0.830 0.000) 0.830 4.990 ( 0.000 1.996 0.000) 1.996 5.083 ( 0.000 0.568 0.000) 0.568 5.206 ( -0.000 -0.718 0.000) 0.718 5.477 ( 0.000 0.037 0.000) 0.037 5.497 ( -0.000 -0.755 0.000) 0.755 6.071 ( -0.000 -2.810 0.000) 2.810 6.122 ( 0.000 0.819 0.000) 0.819 6.247 ( -0.000 -0.196 0.000) 0.196 6.345 ( 0.000 1.528 0.000) 1.528 6.369 ( 0.000 0.146 0.000) 0.146 6.418 ( -0.000 -0.990 0.000) 0.990 6.423 ( -0.000 -0.645 0.000) 0.645 6.467 ( -0.000 -1.621 0.000) 1.621 6.544 ( 0.000 1.812 0.000) 1.812 6.609 ( 0.000 1.194 0.000) 1.194 6.640 ( -0.000 -0.128 0.000) 0.128 6.806 ( -0.000 -2.459 0.000) 2.459 6.860 ( 0.000 0.461 0.000) 0.461 7.109 ( -0.000 -1.976 0.000) 1.976 7.235 ( 0.000 1.953 0.000) 1.953 7.286 ( 0.000 2.244 0.000) 2.244 7.362 ( -0.000 -0.439 0.000) 0.439 7.370 ( 0.000 0.596 0.000) 0.596 7.422 ( 0.000 0.010 0.000) 0.010 7.444 ( 0.000 0.252 0.000) 0.252 7.516 ( 0.000 0.285 0.000) 0.285 7.525 ( 0.000 0.621 0.000) 0.621 7.579 ( 0.000 3.088 0.000) 3.088 7.749 ( -0.000 -0.621 0.000) 0.621 7.815 ( -0.000 -0.192 0.000) 0.192 7.878 ( -0.000 -0.393 0.000) 0.393 8.140 ( 0.000 1.947 0.000) 1.947 8.188 ( -0.000 -0.816 0.000) 0.816 8.198 ( -0.000 -1.426 0.000) 1.426 8.319 ( 0.000 0.553 0.000) 0.553 8.341 ( -0.000 -1.099 0.000) 1.099 8.375 ( 0.000 0.955 0.000) 0.955 8.397 ( -0.000 -0.266 0.000) 0.266 8.407 ( 0.000 0.055 0.000) 0.055 8.423 ( -0.000 -1.313 0.000) 1.313 8.561 ( 0.000 0.175 0.000) 0.175 8.594 ( 0.000 0.145 0.000) 0.145 8.926 ( 0.000 0.271 0.000) 0.271 8.938 ( 0.000 0.042 0.000) 0.042 9.157 ( -0.000 -1.644 0.000) 1.644 9.161 ( -0.000 -0.207 0.000) 0.207 9.545 ( -0.000 -2.203 0.000) 2.203 9.779 ( 0.000 0.940 0.000) 0.940 10.273 ( -0.000 -2.024 0.000) 2.024 10.299 ( -0.000 -0.700 0.000) 0.700 10.327 ( 0.000 1.102 0.000) 1.102 10.359 ( 0.000 2.082 0.000) 2.082 10.406 ( -0.000 -0.213 0.000) 0.213 10.444 ( -0.000 -2.377 0.000) 2.377 10.555 ( -0.000 -0.191 0.000) 0.191 10.590 ( 0.000 0.971 0.000) 0.971 10.679 ( -0.000 -0.365 0.000) 0.365 10.726 ( 0.000 5.675 0.000) 5.675 10.785 ( 0.000 0.481 0.000) 0.481 10.897 ( -0.000 -0.682 0.000) 0.682 10.964 ( 0.000 1.207 0.000) 1.207 11.016 ( 0.000 7.443 0.000) 7.443 11.189 ( -0.000 -6.838 0.000) 6.838 11.354 ( -0.000 -7.163 0.000) 7.163 11.383 ( 0.000 1.578 0.000) 1.578 11.565 ( 0.000 1.713 0.000) 1.713 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 0.000 22.578) 22.578 0.463 ( 0.000 0.000 24.653) 24.653 0.731 ( 0.000 0.000 36.762) 36.762 1.285 ( 0.000 0.000 1.843) 1.843 1.424 ( 0.000 0.000 -10.337) 10.337 1.872 ( 0.000 0.000 13.862) 13.862 1.880 ( 0.000 0.000 6.201) 6.201 1.944 ( 0.000 0.000 -0.935) 0.935 2.055 ( 0.000 0.000 -8.428) 8.428 2.273 ( 0.000 0.000 3.441) 3.441 2.287 ( 0.000 0.000 -1.439) 1.439 2.426 ( 0.000 0.000 -3.141) 3.141 2.887 ( 0.000 0.000 1.143) 1.143 3.144 ( 0.000 0.000 -4.676) 4.676 3.242 ( 0.000 0.000 -1.666) 1.666 3.292 ( 0.000 0.000 -4.080) 4.080 3.293 ( 0.000 0.000 3.400) 3.400 3.483 ( 0.000 0.000 0.968) 0.968 3.511 ( 0.000 0.000 -6.644) 6.644 3.627 ( 0.000 0.000 -2.136) 2.136 3.823 ( 0.000 0.000 0.341) 0.341 3.882 ( 0.000 0.000 1.443) 1.443 3.921 ( 0.000 0.000 -6.168) 6.168 3.949 ( 0.000 0.000 1.853) 1.853 3.971 ( 0.000 0.000 -1.196) 1.196 3.972 ( 0.000 0.000 0.461) 0.461 4.034 ( 0.000 0.000 -0.018) 0.018 4.061 ( 0.000 0.000 -0.162) 0.162 4.064 ( 0.000 0.000 -0.733) 0.733 4.085 ( 0.000 0.000 -3.455) 3.455 4.100 ( 0.000 0.000 1.813) 1.813 4.135 ( 0.000 0.000 3.360) 3.360 4.149 ( 0.000 0.000 0.773) 0.773 4.158 ( 0.000 0.000 -1.004) 1.004 4.190 ( 0.000 0.000 2.421) 2.421 4.214 ( 0.000 0.000 0.937) 0.937 4.262 ( 0.000 0.000 3.287) 3.287 4.292 ( 0.000 0.000 -1.132) 1.132 4.333 ( 0.000 0.000 -0.492) 0.492 4.405 ( 0.000 0.000 -1.756) 1.756 4.459 ( 0.000 0.000 -1.703) 1.703 4.483 ( 0.000 0.000 -0.091) 0.091 4.590 ( 0.000 0.000 -7.908) 7.908 4.591 ( 0.000 0.000 -2.428) 2.428 4.610 ( 0.000 0.000 4.641) 4.641 4.679 ( 0.000 0.000 -0.489) 0.489 4.693 ( 0.000 0.000 11.032) 11.032 4.714 ( 0.000 0.000 1.675) 1.675 4.791 ( 0.000 0.000 1.211) 1.211 4.837 ( 0.000 0.000 0.772) 0.772 4.893 ( 0.000 0.000 -0.054) 0.054 4.910 ( 0.000 0.000 -1.978) 1.978 4.934 ( 0.000 0.000 -2.420) 2.420 4.936 ( 0.000 0.000 -0.062) 0.062 4.979 ( 0.000 0.000 -3.719) 3.719 5.064 ( 0.000 0.000 -1.400) 1.400 5.299 ( 0.000 0.000 4.579) 4.579 5.495 ( 0.000 0.000 2.202) 2.202 5.527 ( 0.000 0.000 -2.479) 2.479 5.922 ( 0.000 0.000 -11.910) 11.910 6.230 ( 0.000 0.000 0.445) 0.445 6.296 ( 0.000 0.000 1.245) 1.245 6.299 ( 0.000 0.000 -2.987) 2.987 6.361 ( 0.000 0.000 2.924) 2.924 6.386 ( 0.000 0.000 -0.945) 0.945 6.481 ( 0.000 0.000 9.294) 9.294 6.496 ( 0.000 0.000 0.427) 0.427 6.507 ( 0.000 0.000 1.063) 1.063 6.621 ( 0.000 0.000 0.401) 0.401 6.809 ( 0.000 0.000 -0.507) 0.507 6.856 ( 0.000 0.000 -3.347) 3.347 6.939 ( 0.000 0.000 -3.053) 3.053 7.135 ( 0.000 0.000 0.012) 0.012 7.211 ( 0.000 0.000 0.386) 0.386 7.219 ( 0.000 0.000 -3.610) 3.610 7.256 ( 0.000 0.000 3.669) 3.669 7.356 ( 0.000 0.000 -3.253) 3.253 7.404 ( 0.000 0.000 0.689) 0.689 7.439 ( 0.000 0.000 -1.088) 1.088 7.448 ( 0.000 0.000 -0.999) 0.999 7.484 ( 0.000 0.000 5.494) 5.494 7.502 ( 0.000 0.000 5.881) 5.881 7.799 ( 0.000 0.000 -4.128) 4.128 7.841 ( 0.000 0.000 -3.849) 3.849 7.955 ( 0.000 0.000 1.458) 1.458 7.985 ( 0.000 0.000 0.002) 0.002 8.160 ( 0.000 0.000 4.985) 4.985 8.238 ( 0.000 0.000 1.147) 1.147 8.367 ( 0.000 0.000 -1.974) 1.974 8.390 ( 0.000 0.000 0.259) 0.259 8.399 ( 0.000 0.000 0.000) 0.000 8.428 ( 0.000 0.000 0.120) 0.120 8.449 ( 0.000 0.000 -0.380) 0.380 8.504 ( 0.000 0.000 -3.732) 3.732 8.556 ( 0.000 0.000 0.445) 0.445 8.579 ( 0.000 0.000 -0.126) 0.126 8.957 ( 0.000 0.000 1.127) 1.127 8.962 ( 0.000 0.000 1.014) 1.014 9.158 ( 0.000 0.000 0.877) 0.877 9.226 ( 0.000 0.000 -0.891) 0.891 9.700 ( 0.000 0.000 0.873) 0.873 9.777 ( 0.000 0.000 -1.087) 1.087 10.143 ( 0.000 0.000 2.069) 2.069 10.305 ( 0.000 0.000 -1.871) 1.871 10.308 ( 0.000 0.000 0.524) 0.524 10.329 ( 0.000 0.000 1.735) 1.735 10.422 ( 0.000 0.000 -2.651) 2.651 10.449 ( 0.000 0.000 -1.352) 1.352 10.454 ( 0.000 0.000 2.011) 2.011 10.482 ( 0.000 0.000 1.008) 1.008 10.679 ( 0.000 0.000 -1.349) 1.349 10.737 ( 0.000 0.000 -4.012) 4.012 10.783 ( 0.000 0.000 -1.707) 1.707 10.803 ( 0.000 0.000 -2.707) 2.707 10.951 ( 0.000 0.000 3.722) 3.722 10.961 ( 0.000 0.000 3.886) 3.886 11.279 ( 0.000 0.000 5.424) 5.424 11.402 ( 0.000 0.000 0.709) 0.709 11.542 ( 0.000 0.000 -2.317) 2.317 11.578 ( 0.000 0.000 -2.929) 2.929 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 9.130 -8.150 15.600) 19.828 0.703 ( 15.775 -9.838 15.052) 23.921 1.025 ( 19.128 -10.469 23.602) 32.133 1.389 ( 8.523 -0.759 0.022) 8.557 1.414 ( 2.124 1.079 -3.616) 4.330 1.718 ( -7.392 1.714 6.718) 10.134 1.828 ( -10.371 1.217 -4.105) 11.220 1.979 ( 6.007 1.629 8.145) 10.251 2.103 ( -0.628 0.316 -1.453) 1.614 2.197 ( -3.667 1.344 -2.150) 4.458 2.257 ( -0.888 3.284 3.627) 4.973 2.337 ( -10.318 0.676 -1.914) 10.516 2.926 ( 1.951 -2.683 -0.152) 3.321 3.127 ( -1.971 0.108 -4.847) 5.234 3.240 ( 0.317 0.809 -0.956) 1.291 3.269 ( -1.300 -0.128 1.033) 1.665 3.332 ( 2.977 -0.247 -2.043) 3.619 3.470 ( -1.677 0.152 0.869) 1.895 3.539 ( 3.364 -0.048 -5.682) 6.604 3.638 ( -0.728 -1.677 -2.146) 2.819 3.815 ( 0.015 1.060 -0.369) 1.123 3.839 ( -4.482 -0.459 -1.249) 4.676 3.914 ( -0.444 1.968 1.777) 2.689 3.931 ( -0.218 0.199 -0.763) 0.818 3.979 ( 1.487 0.190 -0.668) 1.641 3.996 ( 2.942 0.044 -0.470) 2.979 4.031 ( -0.078 0.217 -1.750) 1.765 4.055 ( 0.285 0.910 -1.836) 2.069 4.071 ( 0.080 0.859 -0.657) 1.084 4.085 ( 0.571 -0.289 -0.473) 0.796 4.114 ( 0.340 -0.853 0.885) 1.276 4.130 ( 1.851 0.923 3.242) 3.846 4.147 ( -0.646 -0.463 1.171) 1.415 4.155 ( 0.107 0.147 0.004) 0.182 4.199 ( -0.754 0.376 1.479) 1.702 4.233 ( 2.677 -1.323 2.889) 4.155 4.280 ( 3.080 1.901 2.659) 4.491 4.283 ( -1.432 0.450 0.127) 1.506 4.327 ( -1.195 -0.531 -0.779) 1.522 4.387 ( -1.676 -0.833 -1.267) 2.261 4.480 ( 1.913 -0.656 -3.471) 4.017 4.493 ( -4.811 -0.199 -3.712) 6.080 4.530 ( -2.871 -0.847 2.388) 3.829 4.565 ( 0.212 -1.831 1.718) 2.519 4.662 ( -0.497 -0.554 -0.544) 0.921 4.687 ( 2.962 -0.291 -4.111) 5.075 4.707 ( 0.276 0.488 0.856) 1.023 4.734 ( 1.157 0.126 6.031) 6.143 4.807 ( 2.178 -0.271 0.700) 2.304 4.810 ( -2.893 0.355 1.082) 3.109 4.869 ( -2.428 -0.046 -0.615) 2.505 4.886 ( -1.211 0.088 -0.930) 1.529 4.918 ( -0.868 0.529 -2.716) 2.900 4.941 ( 0.648 0.490 -0.625) 1.025 4.983 ( 0.793 1.178 -1.707) 2.220 5.046 ( -2.150 0.148 -1.009) 2.379 5.352 ( 5.926 0.404 1.721) 6.184 5.495 ( -2.306 1.046 -2.732) 3.725 5.504 ( 1.756 -0.128 3.379) 3.810 5.861 ( -8.216 -0.582 -6.208) 10.314 6.243 ( 2.824 0.878 -0.249) 2.968 6.287 ( 0.232 -0.636 -0.684) 0.962 6.328 ( -1.335 -1.830 -1.124) 2.529 6.347 ( 3.109 -0.789 0.061) 3.208 6.462 ( -0.652 1.809 2.352) 3.038 6.488 ( 4.107 0.953 0.071) 4.217 6.519 ( 1.751 -1.345 -0.570) 2.280 6.534 ( 0.046 -2.103 2.054) 2.939 6.609 ( 0.337 1.519 0.676) 1.697 6.735 ( 1.325 6.158 5.054) 8.076 6.774 ( -4.852 0.814 -2.485) 5.512 6.906 ( -2.528 1.405 -1.089) 3.090 7.137 ( -0.066 -0.880 0.401) 0.969 7.219 ( 1.047 0.554 -1.860) 2.205 7.231 ( 1.008 0.193 -0.249) 1.056 7.284 ( 1.085 -2.943 1.573) 3.509 7.354 ( -1.100 -0.333 -2.954) 3.170 7.415 ( 0.791 0.224 0.592) 1.013 7.430 ( 0.677 -0.485 -1.276) 1.524 7.453 ( -1.560 -0.459 1.757) 2.393 7.463 ( 0.329 -0.333 0.434) 0.638 7.577 ( 6.081 -0.229 6.640) 9.007 7.721 ( -5.651 1.608 -4.678) 7.510 7.849 ( -1.106 0.591 0.678) 1.425 7.978 ( 3.736 0.675 -1.176) 3.974 8.041 ( 3.499 0.369 -2.499) 4.315 8.171 ( 0.642 -0.844 3.307) 3.473 8.242 ( 0.225 -0.333 2.377) 2.410 8.359 ( -0.475 0.563 -1.220) 1.425 8.380 ( -2.337 2.277 0.208) 3.270 8.395 ( -0.119 -0.265 0.137) 0.321 8.403 ( -1.294 1.131 -0.624) 1.829 8.426 ( -0.131 0.151 -0.162) 0.257 8.447 ( -0.665 0.341 0.069) 0.751 8.568 ( 1.200 0.271 0.195) 1.246 8.582 ( 0.170 -0.144 -0.129) 0.257 8.948 ( -0.308 0.211 0.830) 0.910 8.966 ( -1.059 0.128 1.802) 2.094 9.140 ( 0.031 0.150 1.260) 1.269 9.205 ( -2.234 -0.636 -0.808) 2.459 9.697 ( -1.660 -0.884 1.091) 2.174 9.752 ( 0.569 2.826 -0.525) 2.930 10.178 ( 0.606 -2.944 0.888) 3.134 10.301 ( -0.894 -0.145 0.423) 1.000 10.313 ( 1.066 0.747 -2.017) 2.400 10.371 ( -1.526 -0.536 0.256) 1.638 10.417 ( 0.782 -2.346 -2.137) 3.268 10.459 ( 1.290 0.360 1.043) 1.698 10.478 ( 2.097 -1.280 0.052) 2.457 10.514 ( 1.815 -0.438 -2.628) 3.224 10.652 ( -1.237 0.583 0.931) 1.654 10.694 ( -4.545 -1.195 -2.553) 5.348 10.808 ( 4.737 2.187 -0.057) 5.218 10.845 ( 2.972 0.244 -1.841) 3.504 10.924 ( -2.707 -0.200 3.611) 4.518 10.964 ( 1.267 1.621 3.189) 3.795 11.303 ( 1.031 -1.878 3.331) 3.961 11.392 ( -2.215 -1.749 -0.228) 2.832 11.509 ( -0.241 3.523 -2.252) 4.188 11.556 ( -1.200 1.499 -2.255) 2.962 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 10.866 -10.577 7.484) 16.911 1.123 ( 16.100 -10.409 9.441) 21.370 1.200 ( -6.611 7.860 0.204) 10.272 1.476 ( 1.811 2.459 14.281) 14.604 1.516 ( 3.026 -0.881 8.570) 9.131 1.628 ( 2.198 -1.236 -7.043) 7.481 1.760 ( 4.745 -3.151 -2.909) 6.396 1.951 ( -8.392 3.585 -5.389) 10.598 2.033 ( 1.973 0.926 7.247) 7.568 2.117 ( -10.367 0.064 5.203) 11.599 2.188 ( -2.380 0.846 2.322) 3.431 2.204 ( -0.345 2.048 2.160) 2.997 3.012 ( 2.816 -2.887 -2.937) 4.989 3.085 ( -2.406 1.177 -4.973) 5.649 3.232 ( 0.541 0.231 1.175) 1.314 3.251 ( -0.983 0.591 0.697) 1.342 3.382 ( 3.159 -0.159 -1.556) 3.525 3.430 ( -3.226 -0.005 0.405) 3.251 3.599 ( 4.378 0.276 -4.307) 6.148 3.642 ( -2.685 -1.293 -2.969) 4.206 3.791 ( -1.745 -0.449 -1.791) 2.541 3.796 ( -0.765 0.742 -1.944) 2.217 3.892 ( 1.770 1.237 3.574) 4.175 3.916 ( -2.130 -0.240 1.097) 2.408 3.998 ( 0.980 -0.194 -0.150) 1.010 4.014 ( -0.443 0.461 -1.026) 1.209 4.043 ( 1.451 0.120 -2.291) 2.715 4.050 ( 0.762 0.556 -2.275) 2.463 4.069 ( 1.496 0.489 0.837) 1.782 4.085 ( -0.441 0.247 0.018) 0.506 4.129 ( 0.964 0.048 0.359) 1.030 4.139 ( -0.536 -0.082 -0.113) 0.554 4.157 ( 1.713 -0.163 2.284) 2.860 4.173 ( 0.217 -1.075 3.783) 3.939 4.190 ( 1.089 0.356 1.372) 1.788 4.235 ( -2.992 0.723 1.494) 3.421 4.268 ( -0.813 -1.113 -1.545) 2.070 4.278 ( 0.950 1.894 0.057) 2.120 4.335 ( 1.044 -1.551 2.816) 3.381 4.387 ( -1.971 -0.386 -0.562) 2.086 4.425 ( -1.376 0.332 1.511) 2.071 4.450 ( -3.082 1.113 3.159) 4.551 4.579 ( 6.443 -0.938 -5.163) 8.309 4.646 ( 1.493 -1.589 -1.277) 2.526 4.646 ( -0.939 -0.450 -0.990) 1.437 4.694 ( -1.084 -0.271 -1.713) 2.045 4.727 ( 0.052 -0.552 -1.128) 1.257 4.734 ( 0.436 0.247 2.146) 2.204 4.743 ( -3.228 0.037 -0.437) 3.258 4.789 ( -2.234 2.338 -0.570) 3.284 4.873 ( 0.791 -0.499 -2.724) 2.881 4.886 ( -0.079 0.274 -1.856) 1.878 4.918 ( 1.310 -1.289 -0.369) 1.874 4.944 ( 0.132 0.059 -0.869) 0.881 4.967 ( 0.951 1.292 1.445) 2.159 5.002 ( -2.964 0.444 0.524) 3.043 5.410 ( 2.483 0.259 -2.806) 3.755 5.444 ( -2.244 0.638 -3.316) 4.054 5.583 ( 9.133 0.526 5.147) 10.497 5.725 ( -11.029 -0.981 1.218) 11.139 6.278 ( 2.360 -0.284 -1.472) 2.796 6.302 ( -0.092 -0.241 -2.176) 2.191 6.348 ( 0.530 -0.868 -1.793) 2.061 6.379 ( -1.356 0.974 -0.552) 1.759 6.447 ( 4.463 0.436 1.560) 4.748 6.504 ( -3.106 -0.890 0.307) 3.246 6.542 ( 0.401 -1.506 0.826) 1.764 6.571 ( 4.503 0.456 -1.278) 4.703 6.581 ( -0.463 1.816 0.614) 1.972 6.666 ( -7.105 0.836 -4.113) 8.252 6.749 ( 6.205 1.230 5.080) 8.113 6.831 ( -4.663 0.899 2.269) 5.263 7.165 ( 0.314 -2.034 0.771) 2.198 7.203 ( -0.257 1.873 0.226) 1.904 7.258 ( 2.579 -0.434 -2.074) 3.338 7.309 ( -2.331 0.758 -2.944) 3.831 7.374 ( 2.323 -2.251 1.099) 3.416 7.422 ( -1.425 -0.133 1.567) 2.122 7.441 ( 0.517 -0.649 0.098) 0.835 7.461 ( -0.255 0.093 0.226) 0.354 7.491 ( 3.278 -1.986 -2.609) 4.636 7.601 ( -5.035 3.023 -3.941) 7.072 7.682 ( 6.694 -0.665 5.751) 8.850 7.787 ( -5.307 0.799 4.039) 6.717 8.024 ( 4.028 1.163 -2.327) 4.795 8.053 ( -1.293 -0.295 -2.164) 2.538 8.204 ( 1.014 -1.543 1.368) 2.298 8.241 ( -0.854 0.650 1.613) 1.937 8.325 ( -0.187 0.473 0.865) 1.003 8.338 ( -0.861 0.588 0.331) 1.094 8.396 ( 0.268 0.045 -0.976) 1.013 8.399 ( -0.166 -0.194 -0.467) 0.532 8.422 ( 0.031 0.044 -0.095) 0.109 8.430 ( -0.687 0.367 0.036) 0.780 8.580 ( 0.850 0.189 -0.070) 0.874 8.585 ( -0.206 -0.183 -0.134) 0.306 8.940 ( -0.275 0.026 1.063) 1.098 8.945 ( -0.494 0.492 1.670) 1.809 9.154 ( 0.394 -1.111 -0.037) 1.179 9.180 ( -1.079 0.681 -0.673) 1.442 9.694 ( -2.069 -2.421 1.080) 3.362 9.715 ( 1.442 3.328 0.552) 3.668 10.239 ( 0.216 -3.469 -1.394) 3.745 10.286 ( 0.035 1.794 -1.384) 2.267 10.310 ( -0.088 -0.406 -0.886) 0.979 10.334 ( -0.562 1.820 -0.454) 1.958 10.459 ( 0.168 -1.283 0.096) 1.298 10.470 ( 0.740 0.546 0.273) 0.959 10.532 ( 0.725 -1.320 -1.841) 2.379 10.538 ( 0.866 0.083 -2.183) 2.349 10.648 ( 1.636 0.030 1.309) 2.096 10.669 ( -1.969 -1.266 -1.087) 2.581 10.843 ( 0.281 -0.995 5.933) 6.022 10.851 ( 1.661 1.462 4.182) 4.732 10.912 ( -0.413 -0.570 -1.305) 1.483 10.933 ( -0.434 2.285 1.261) 2.646 11.353 ( -0.029 -3.071 -2.155) 3.752 11.396 ( -1.269 -0.289 -2.592) 2.900 11.455 ( 1.288 1.592 0.115) 2.051 11.501 ( -1.728 2.352 -0.243) 2.928 ======================= Grid point 31 (13/27) ======================= q-point: ( 0.20 0.20 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 15.703 0.000 14.222) 21.186 0.921 ( 21.578 0.000 12.910) 25.145 1.294 ( 22.523 0.000 8.903) 24.219 1.437 ( 1.966 0.000 3.440) 3.962 1.568 ( 9.974 0.000 -5.364) 11.325 1.660 ( -0.973 -0.000 2.411) 2.600 1.686 ( -8.001 -0.000 2.653) 8.429 2.008 ( -6.176 -0.000 7.548) 9.753 2.026 ( -9.210 -0.000 -5.639) 10.799 2.144 ( -2.719 -0.000 2.386) 3.617 2.179 ( -8.585 -0.000 1.196) 8.668 2.259 ( -2.410 -0.000 3.877) 4.564 2.957 ( 4.842 0.000 -1.380) 5.035 3.106 ( -0.694 -0.000 -5.141) 5.187 3.248 ( -0.800 -0.000 1.681) 1.862 3.263 ( 0.717 0.000 0.260) 0.763 3.379 ( 3.347 0.000 -1.145) 3.537 3.432 ( -3.190 -0.000 0.209) 3.197 3.598 ( 4.344 0.000 -5.484) 6.996 3.603 ( -2.080 -0.000 -2.478) 3.235 3.764 ( -4.499 -0.000 -0.076) 4.500 3.827 ( 0.294 0.000 -1.305) 1.338 3.892 ( -3.082 -0.000 -0.562) 3.133 3.935 ( -0.131 -0.000 3.272) 3.275 3.995 ( 0.578 0.000 0.794) 0.982 4.026 ( -0.721 -0.000 -1.261) 1.452 4.039 ( 0.365 0.000 -3.390) 3.410 4.062 ( 0.527 0.000 -3.243) 3.286 4.080 ( -0.689 -0.000 1.397) 1.558 4.098 ( 0.985 0.000 -0.955) 1.372 4.103 ( -1.666 -0.000 0.165) 1.674 4.144 ( 1.847 0.000 2.364) 2.999 4.145 ( -0.409 -0.000 -0.712) 0.821 4.173 ( 3.305 0.000 1.183) 3.510 4.202 ( 0.074 0.000 2.375) 2.376 4.245 ( -1.354 -0.000 1.052) 1.715 4.262 ( -0.446 -0.000 5.303) 5.322 4.290 ( -1.454 -0.000 -0.959) 1.742 4.344 ( -1.203 -0.000 -1.130) 1.651 4.349 ( 0.890 0.000 0.438) 0.992 4.431 ( -0.962 -0.000 1.140) 1.492 4.476 ( -2.574 -0.000 2.771) 3.782 4.555 ( 6.649 0.000 -5.195) 8.438 4.600 ( 5.125 0.000 -0.788) 5.185 4.639 ( -1.435 -0.000 -1.264) 1.913 4.709 ( -0.108 -0.000 -0.372) 0.387 4.726 ( 0.819 0.000 -1.997) 2.158 4.734 ( -0.044 -0.000 3.465) 3.465 4.740 ( -5.714 -0.000 -1.417) 5.887 4.843 ( 1.753 0.000 -0.839) 1.943 4.846 ( -1.100 -0.000 -0.484) 1.201 4.884 ( 1.767 0.000 0.520) 1.842 4.901 ( -1.616 -0.000 -3.028) 3.432 4.945 ( -0.717 -0.000 -0.439) 0.840 5.003 ( 0.433 0.000 0.377) 0.574 5.010 ( -2.602 -0.000 -1.052) 2.807 5.413 ( 1.318 0.000 -2.770) 3.068 5.462 ( -3.268 -0.000 -3.649) 4.898 5.592 ( 10.235 0.000 4.689) 11.258 5.708 ( -10.732 -0.000 1.446) 10.829 6.224 ( -3.047 -0.000 -0.477) 3.084 6.298 ( 2.569 0.000 0.270) 2.583 6.371 ( 1.641 0.000 -1.800) 2.436 6.375 ( 3.914 0.000 -2.773) 4.797 6.450 ( -4.402 -0.000 2.431) 5.029 6.487 ( -0.589 -0.000 1.333) 1.457 6.514 ( 1.457 0.000 1.861) 2.364 6.593 ( 4.514 0.000 -1.701) 4.824 6.624 ( 0.478 0.000 -0.548) 0.727 6.683 ( -7.075 -0.000 -2.862) 7.632 6.812 ( 1.330 0.000 3.079) 3.354 6.856 ( -5.432 -0.000 2.153) 5.843 7.122 ( -0.494 -0.000 0.823) 0.960 7.234 ( 0.279 0.000 -1.175) 1.207 7.272 ( 2.730 0.000 -1.147) 2.962 7.287 ( 3.596 0.000 -1.651) 3.956 7.340 ( -0.201 -0.000 -2.671) 2.679 7.413 ( -0.267 -0.000 -2.021) 2.038 7.430 ( -1.036 -0.000 3.349) 3.505 7.462 ( -0.159 -0.000 0.221) 0.272 7.467 ( 3.485 0.000 -1.663) 3.861 7.657 ( -4.899 -0.000 -4.302) 6.520 7.674 ( 6.934 0.000 7.315) 10.079 7.794 ( -5.428 -0.000 3.364) 6.386 8.052 ( 4.429 0.000 -2.820) 5.250 8.086 ( -0.919 -0.000 -5.887) 5.958 8.177 ( 1.054 0.000 3.777) 3.921 8.236 ( -0.964 -0.000 2.164) 2.369 8.352 ( -1.054 -0.000 -1.022) 1.468 8.355 ( -2.846 -0.000 -0.308) 2.863 8.392 ( 0.094 0.000 0.077) 0.121 8.392 ( 0.012 0.000 0.387) 0.387 8.425 ( -0.189 -0.000 -0.451) 0.489 8.437 ( -0.950 -0.000 0.334) 1.007 8.582 ( -0.146 -0.000 -0.038) 0.151 8.585 ( 0.672 0.000 -0.250) 0.717 8.947 ( -0.531 -0.000 0.630) 0.824 8.947 ( -0.656 -0.000 0.714) 0.970 9.153 ( -0.976 -0.000 2.416) 2.606 9.157 ( 0.010 0.000 0.676) 0.676 9.648 ( -3.407 -0.000 2.207) 4.060 9.768 ( -0.465 -0.000 -1.485) 1.556 10.186 ( 2.708 0.000 1.659) 3.176 10.279 ( -1.329 -0.000 0.455) 1.404 10.352 ( 1.749 0.000 -2.246) 2.847 10.386 ( 2.952 0.000 1.924) 3.524 10.393 ( -1.042 -0.000 -2.968) 3.145 10.486 ( 1.478 0.000 0.257) 1.501 10.496 ( 0.364 0.000 -1.131) 1.188 10.538 ( 3.248 0.000 -1.757) 3.693 10.626 ( -2.556 -0.000 0.006) 2.556 10.654 ( 1.326 0.000 0.864) 1.583 10.851 ( -3.666 -0.000 3.150) 4.833 10.887 ( 3.393 0.000 -1.622) 3.761 10.902 ( 1.120 0.000 -1.685) 2.023 11.012 ( 1.882 0.000 -0.792) 2.042 11.298 ( 0.549 0.000 3.821) 3.860 11.320 ( -4.704 -0.000 0.957) 4.801 11.534 ( -3.027 -0.000 -1.633) 3.440 11.534 ( -0.149 -0.000 -2.582) 2.586 ======================= Grid point 32 (14/27) ======================= q-point: ( 0.40 0.20 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 14.949 -3.134 7.968) 17.227 1.252 ( 12.764 -0.960 10.075) 16.290 1.294 ( 0.270 6.418 5.331) 8.347 1.467 ( -9.173 7.309 -0.003) 11.729 1.585 ( 1.361 -0.121 -2.245) 2.628 1.645 ( -0.696 0.378 5.695) 5.750 1.790 ( 5.093 -3.716 0.361) 6.315 1.885 ( -4.647 0.977 -3.666) 5.999 1.919 ( -2.311 -3.644 7.624) 8.760 2.103 ( -4.921 -1.182 2.821) 5.794 2.159 ( 5.746 -0.172 0.869) 5.814 2.204 ( -2.317 0.923 4.206) 4.890 3.046 ( 5.252 -0.851 -3.165) 6.191 3.097 ( 0.509 1.619 -4.816) 5.106 3.238 ( -0.431 0.373 1.199) 1.327 3.253 ( -0.755 0.473 2.723) 2.865 3.394 ( -1.294 0.612 -1.811) 2.308 3.428 ( 2.884 -0.224 0.148) 2.896 3.571 ( -3.613 -1.046 -3.982) 5.477 3.656 ( 2.805 -0.180 -4.153) 5.015 3.728 ( -1.800 -1.674 0.913) 2.622 3.828 ( 0.846 0.479 -2.450) 2.636 3.846 ( -3.944 -1.031 1.977) 4.531 3.931 ( 0.590 0.482 2.723) 2.828 3.999 ( -0.649 -0.352 0.574) 0.935 4.005 ( -1.102 -0.131 -0.865) 1.407 4.024 ( -2.715 -0.589 -1.294) 3.064 4.049 ( -1.981 0.098 -2.740) 3.382 4.070 ( -0.845 0.752 0.756) 1.360 4.079 ( 0.312 0.195 0.243) 0.441 4.108 ( -0.955 -0.949 -0.226) 1.365 4.136 ( -0.621 -0.290 -0.252) 0.731 4.160 ( -0.333 0.172 2.223) 2.255 4.180 ( -1.356 -0.375 -0.249) 1.429 4.211 ( -2.203 -0.004 3.923) 4.500 4.235 ( 1.187 1.126 1.801) 2.433 4.248 ( 0.067 0.090 -0.040) 0.120 4.301 ( 1.613 0.276 -0.686) 1.775 4.356 ( 4.553 -0.177 0.761) 4.619 4.376 ( 1.672 -0.287 -1.693) 2.397 4.431 ( 0.326 0.258 2.868) 2.898 4.436 ( -0.666 0.413 2.852) 2.958 4.599 ( -3.705 0.365 -2.682) 4.588 4.640 ( 2.974 -1.155 -0.912) 3.318 4.668 ( -0.851 0.915 -2.159) 2.495 4.695 ( 2.797 -0.438 -3.450) 4.463 4.718 ( 0.436 -0.424 -1.777) 1.878 4.729 ( 0.865 -0.278 1.152) 1.468 4.754 ( 3.450 -0.126 2.121) 4.052 4.802 ( -1.778 2.395 -1.347) 3.273 4.865 ( -0.306 -0.372 -2.752) 2.793 4.881 ( -0.915 -0.349 -2.979) 3.136 4.920 ( 0.463 -0.489 -0.355) 0.761 4.929 ( -1.150 -0.828 -0.598) 1.538 4.972 ( -1.019 1.068 -0.582) 1.586 5.011 ( 1.845 0.508 2.071) 2.820 5.403 ( -4.753 -0.027 -2.717) 5.475 5.428 ( 1.005 -0.395 -3.135) 3.316 5.569 ( -7.417 -0.190 5.340) 9.141 5.757 ( 11.469 0.630 0.473) 11.496 6.197 ( -3.667 -2.520 -0.451) 4.472 6.322 ( -0.656 -0.021 -0.882) 1.100 6.364 ( -0.582 0.551 0.040) 0.802 6.383 ( -0.759 -0.108 -0.752) 1.073 6.436 ( 0.153 0.167 0.741) 0.775 6.486 ( -0.710 -1.153 0.698) 1.523 6.556 ( 4.122 -0.049 1.764) 4.484 6.572 ( -6.332 0.613 -2.079) 6.693 6.605 ( -0.253 0.959 -0.544) 1.131 6.664 ( 5.038 0.663 -4.404) 6.724 6.754 ( -7.139 0.737 4.569) 8.507 6.826 ( 1.915 0.457 2.843) 3.458 7.130 ( -0.408 -1.784 1.164) 2.169 7.226 ( -0.205 1.219 -1.173) 1.704 7.295 ( 0.446 1.171 -2.126) 2.468 7.309 ( 1.028 0.731 -2.042) 2.401 7.395 ( 4.820 -1.121 -1.354) 5.130 7.410 ( -0.494 0.381 2.614) 2.687 7.435 ( 1.198 -0.937 0.121) 1.526 7.454 ( -1.066 -0.428 -0.372) 1.207 7.528 ( 4.413 -0.721 -3.549) 5.709 7.577 ( -3.636 1.813 -2.771) 4.918 7.703 ( -6.127 0.390 3.866) 7.255 7.771 ( 5.252 -0.130 5.439) 7.562 8.020 ( -4.910 0.990 -3.567) 6.149 8.095 ( 2.613 1.238 -2.177) 3.619 8.199 ( 0.963 -0.761 2.146) 2.472 8.227 ( -0.923 -0.509 1.766) 2.057 8.331 ( -0.361 0.479 0.169) 0.623 8.338 ( 0.115 0.107 0.755) 0.771 8.383 ( -0.462 0.291 -0.083) 0.552 8.406 ( 0.542 -0.485 -0.333) 0.800 8.421 ( -0.378 -0.020 -0.146) 0.406 8.424 ( -0.601 0.025 0.435) 0.742 8.576 ( -0.681 -0.056 -0.003) 0.684 8.590 ( 0.159 0.101 -0.484) 0.520 8.937 ( -0.266 0.085 0.658) 0.715 8.941 ( -0.302 -0.051 0.771) 0.829 9.147 ( 0.473 -0.412 0.621) 0.882 9.169 ( -0.362 -0.642 0.385) 0.831 9.615 ( -2.905 -1.910 2.241) 4.137 9.757 ( -0.151 0.744 -1.559) 1.735 10.234 ( 3.046 -0.376 0.457) 3.103 10.273 ( -0.569 -1.217 0.018) 1.344 10.344 ( -0.299 1.838 -2.056) 2.774 10.359 ( -0.234 1.771 -1.617) 2.409 10.442 ( 0.547 -1.425 1.169) 1.922 10.480 ( -2.236 -0.915 -1.224) 2.709 10.501 ( 1.548 0.862 -0.549) 1.855 10.583 ( 2.038 0.793 0.527) 2.249 10.643 ( 1.379 -1.587 -0.151) 2.108 10.688 ( 3.201 0.051 0.118) 3.204 10.784 ( -2.959 0.844 3.787) 4.879 10.908 ( 0.027 0.294 -0.806) 0.859 10.936 ( 3.165 0.128 0.348) 3.187 10.990 ( 0.062 4.516 -0.265) 4.524 11.262 ( -3.335 -2.667 -0.108) 4.272 11.353 ( 0.207 -4.581 1.326) 4.773 11.470 ( -3.456 1.454 -0.630) 3.802 11.521 ( 0.277 1.684 -2.394) 2.940 ======================= Grid point 33 (15/27) ======================= q-point: (-0.40 0.20 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -2.378 13.995 6.444) 15.590 1.137 ( -8.595 14.315 5.026) 17.437 1.253 ( 9.434 -1.776 1.174) 9.671 1.390 ( -6.027 2.364 12.991) 14.515 1.467 ( -9.659 3.972 10.693) 14.946 1.660 ( 7.529 -1.841 -0.483) 7.766 1.777 ( -1.152 -1.196 -1.065) 1.973 1.939 ( 1.134 -1.762 2.507) 3.268 2.018 ( 1.828 -3.300 0.184) 3.777 2.099 ( 0.570 -4.808 3.320) 5.871 2.153 ( -3.951 -1.454 2.374) 4.833 2.314 ( 9.815 -0.389 -3.661) 10.483 3.050 ( -0.392 3.955 -2.157) 4.522 3.118 ( 2.634 -0.360 -4.361) 5.107 3.224 ( -0.105 0.051 -0.152) 0.192 3.260 ( 1.039 -0.561 2.579) 2.836 3.360 ( -1.069 1.544 -3.664) 4.117 3.466 ( 1.468 -0.260 1.677) 2.244 3.533 ( -2.956 -0.545 -4.695) 5.575 3.680 ( 0.613 0.286 -2.963) 3.039 3.758 ( 0.545 -2.439 0.454) 2.540 3.819 ( -2.684 -2.835 3.617) 5.322 3.854 ( 2.608 -0.077 -3.012) 3.985 3.933 ( -0.125 0.318 0.046) 0.345 3.976 ( -2.239 -0.040 -0.708) 2.349 3.993 ( -1.836 -0.354 -0.378) 1.908 4.013 ( 0.409 -0.218 -1.157) 1.247 4.023 ( -1.308 -1.174 0.983) 2.014 4.044 ( -1.122 0.051 0.032) 1.124 4.088 ( 0.655 -0.020 1.494) 1.632 4.096 ( -1.866 -0.351 0.319) 1.926 4.140 ( -0.185 -0.561 -0.209) 0.626 4.144 ( -0.553 -0.203 1.325) 1.450 4.161 ( -1.217 0.182 0.622) 1.379 4.194 ( -2.472 -1.739 4.929) 5.782 4.222 ( -0.228 1.068 2.077) 2.346 4.253 ( 0.332 -0.637 1.552) 1.710 4.303 ( 0.973 1.757 -3.506) 4.041 4.352 ( -0.433 1.027 -0.433) 1.196 4.409 ( 0.170 0.306 0.387) 0.522 4.476 ( 5.616 -0.963 -5.250) 7.747 4.504 ( 2.702 -0.268 0.775) 2.824 4.540 ( 2.026 1.145 1.431) 2.733 4.656 ( 0.507 1.316 -1.445) 2.019 4.670 ( -0.498 -0.149 -1.524) 1.610 4.706 ( 0.385 0.798 0.220) 0.913 4.720 ( -1.298 0.292 1.457) 1.973 4.726 ( -1.639 1.230 -0.906) 2.240 4.754 ( -0.729 -1.314 1.216) 1.933 4.828 ( 3.210 0.063 1.408) 3.506 4.862 ( -0.157 -0.715 -3.391) 3.469 4.868 ( -1.381 -1.011 -1.722) 2.428 4.917 ( -1.113 -0.845 -1.403) 1.980 4.934 ( 0.476 0.812 -0.956) 1.342 4.954 ( 0.431 0.560 -0.678) 0.979 5.045 ( 2.656 0.193 0.192) 2.670 5.322 ( -6.367 -1.047 1.944) 6.740 5.464 ( 1.999 -0.907 -3.029) 3.741 5.507 ( -1.628 0.054 3.450) 3.815 5.890 ( 7.936 1.022 -6.213) 10.130 6.185 ( -3.753 -2.669 0.098) 4.606 6.288 ( -1.809 0.174 0.880) 2.020 6.353 ( -2.828 0.277 0.183) 2.848 6.397 ( 2.777 -1.553 0.386) 3.205 6.419 ( 0.795 1.901 0.222) 2.072 6.473 ( -3.328 -0.243 -1.370) 3.607 6.524 ( -0.511 -1.855 1.706) 2.572 6.574 ( -0.879 1.863 0.156) 2.066 6.611 ( 1.161 1.126 0.903) 1.853 6.639 ( -4.755 -0.143 6.214) 7.826 6.750 ( 5.669 -0.780 -4.869) 7.514 6.850 ( 0.104 -1.311 -0.308) 1.350 7.160 ( -0.468 -1.978 0.626) 2.127 7.196 ( -0.198 1.274 -0.237) 1.311 7.251 ( -0.913 1.989 -0.575) 2.263 7.337 ( 1.648 -0.055 -2.408) 2.919 7.388 ( -0.290 1.437 2.423) 2.832 7.420 ( -2.184 0.077 -0.033) 2.185 7.456 ( 2.677 0.032 1.025) 2.867 7.478 ( 1.204 0.361 -0.750) 1.463 7.500 ( -1.171 2.959 -1.460) 3.501 7.599 ( -5.075 0.972 3.686) 6.347 7.643 ( 6.258 -2.460 -3.955) 7.801 7.814 ( -1.102 -0.722 0.037) 1.318 7.956 ( -2.378 -0.365 0.760) 2.523 8.089 ( 0.591 2.282 -1.163) 2.629 8.212 ( -0.767 0.845 1.057) 1.556 8.231 ( 0.485 -1.635 1.078) 2.018 8.326 ( 0.343 -0.018 1.492) 1.531 8.346 ( 0.783 0.215 0.336) 0.878 8.375 ( -0.663 -0.723 -0.212) 1.003 8.408 ( -0.182 0.288 -0.041) 0.343 8.421 ( -0.046 -0.265 0.466) 0.538 8.430 ( 0.527 -0.694 -0.417) 0.966 8.564 ( -0.837 0.007 0.068) 0.840 8.588 ( -0.127 0.160 -0.439) 0.485 8.939 ( 0.120 -0.556 1.484) 1.590 8.944 ( 0.236 -0.199 0.851) 0.905 9.161 ( -0.077 0.052 -0.118) 0.150 9.179 ( 0.674 -1.128 -0.565) 1.430 9.626 ( -1.663 -3.604 1.772) 4.347 9.741 ( 0.234 1.167 -1.117) 1.632 10.278 ( 1.624 0.083 -0.965) 1.891 10.299 ( 0.474 0.406 -1.194) 1.347 10.307 ( 0.117 -0.179 -0.382) 0.438 10.332 ( 0.179 0.986 -0.552) 1.144 10.439 ( -1.619 -0.606 1.261) 2.140 10.481 ( -1.306 -1.330 -0.791) 2.025 10.505 ( 1.857 1.577 -0.517) 2.490 10.582 ( 0.173 3.079 -2.473) 3.953 10.633 ( -0.858 0.478 1.792) 2.043 10.738 ( 3.678 0.894 -1.364) 4.023 10.753 ( -2.881 -1.488 3.571) 4.823 10.896 ( -1.710 4.453 -0.348) 4.783 10.915 ( 0.480 -0.797 1.168) 1.494 10.965 ( 2.378 1.515 3.119) 4.205 11.309 ( -0.225 -5.565 -1.299) 5.719 11.394 ( -3.549 0.840 1.434) 3.919 11.440 ( 1.648 -3.485 -1.873) 4.286 11.495 ( 0.203 1.745 -1.922) 2.604 ======================= Grid point 34 (16/27) ======================= q-point: (-0.20 0.20 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 17.990 7.961) 19.672 0.782 ( 0.000 14.201 14.462) 20.269 1.107 ( 0.000 15.092 22.553) 27.137 1.338 ( 0.000 2.303 5.542) 6.001 1.395 ( -0.000 -1.749 -8.637) 8.813 1.788 ( -0.000 -2.738 8.733) 9.152 1.795 ( -0.000 -4.184 6.409) 7.654 1.965 ( 0.000 1.091 -3.799) 3.952 2.065 ( -0.000 -1.220 -0.825) 1.473 2.175 ( -0.000 -5.062 3.674) 6.254 2.184 ( -0.000 -4.873 -1.256) 5.032 2.407 ( -0.000 -0.925 -4.201) 4.301 2.975 ( 0.000 4.389 -0.117) 4.391 3.143 ( -0.000 -0.254 -4.381) 4.389 3.227 ( -0.000 -0.421 -1.765) 1.815 3.282 ( -0.000 -0.606 2.851) 2.915 3.320 ( 0.000 1.698 -4.389) 4.706 3.479 ( -0.000 -0.147 2.327) 2.331 3.512 ( -0.000 -0.024 -5.936) 5.936 3.670 ( 0.000 1.379 -2.707) 3.038 3.794 ( -0.000 -1.507 0.245) 1.527 3.863 ( -0.000 -3.887 3.488) 5.223 3.902 ( -0.000 -1.255 -3.924) 4.120 3.904 ( 0.000 1.109 -0.406) 1.181 3.957 ( -0.000 -0.180 -0.920) 0.937 3.980 ( 0.000 0.197 -0.781) 0.806 4.027 ( -0.000 -0.634 -2.144) 2.235 4.030 ( -0.000 -1.086 0.112) 1.092 4.058 ( -0.000 -1.664 4.377) 4.683 4.079 ( -0.000 -0.100 -0.606) 0.614 4.094 ( -0.000 -0.120 1.572) 1.576 4.141 ( 0.000 1.038 -1.535) 1.853 4.150 ( 0.000 0.068 0.391) 0.397 4.152 ( -0.000 -0.380 0.745) 0.837 4.191 ( -0.000 -1.973 7.418) 7.676 4.206 ( 0.000 0.371 1.941) 1.977 4.271 ( 0.000 2.377 -4.027) 4.676 4.278 ( -0.000 -1.285 0.372) 1.337 4.340 ( 0.000 0.374 -1.006) 1.073 4.408 ( 0.000 0.270 -1.072) 1.105 4.477 ( 0.000 1.033 -1.096) 1.506 4.548 ( 0.000 0.219 -6.568) 6.572 4.597 ( 0.000 0.170 2.489) 2.495 4.611 ( 0.000 3.656 -2.486) 4.422 4.647 ( 0.000 1.230 -0.626) 1.380 4.686 ( -0.000 -0.518 0.113) 0.530 4.695 ( 0.000 0.106 10.328) 10.329 4.712 ( 0.000 0.616 0.344) 0.705 4.776 ( -0.000 -2.251 -0.713) 2.361 4.832 ( 0.000 0.618 0.029) 0.619 4.884 ( -0.000 -1.124 -2.798) 3.015 4.900 ( -0.000 -1.751 0.830) 1.938 4.918 ( 0.000 0.986 -0.769) 1.251 4.919 ( -0.000 -0.302 -1.426) 1.457 4.956 ( -0.000 -0.846 -2.763) 2.889 5.063 ( 0.000 0.125 -0.890) 0.899 5.286 ( -0.000 -1.120 4.144) 4.293 5.497 ( 0.000 0.068 2.342) 2.343 5.499 ( -0.000 -1.021 -2.956) 3.128 5.939 ( 0.000 0.900 -12.004) 12.038 6.188 ( -0.000 -1.895 1.443) 2.382 6.281 ( -0.000 -0.510 1.881) 1.949 6.317 ( 0.000 0.329 1.683) 1.715 6.415 ( 0.000 0.796 -0.616) 1.006 6.424 ( 0.000 1.783 -2.274) 2.890 6.482 ( -0.000 -2.380 -0.331) 2.403 6.496 ( 0.000 2.060 6.225) 6.557 6.557 ( 0.000 1.128 0.920) 1.455 6.568 ( -0.000 -1.848 2.316) 2.963 6.652 ( -0.000 -1.788 3.786) 4.187 6.810 ( -0.000 -0.228 -2.697) 2.707 6.883 ( -0.000 -2.929 -3.167) 4.314 7.151 ( 0.000 1.146 -0.507) 1.253 7.209 ( -0.000 -1.401 -0.405) 1.458 7.218 ( 0.000 1.001 0.558) 1.146 7.331 ( 0.000 2.627 1.582) 3.066 7.370 ( 0.000 0.495 -0.955) 1.075 7.399 ( -0.000 -0.029 0.279) 0.281 7.449 ( 0.000 1.861 -1.043) 2.133 7.467 ( 0.000 0.888 0.282) 0.931 7.487 ( 0.000 0.425 2.271) 2.310 7.528 ( 0.000 1.107 3.980) 4.131 7.770 ( -0.000 -1.295 -4.792) 4.964 7.787 ( -0.000 -2.959 -2.803) 4.075 7.946 ( -0.000 -0.201 2.880) 2.887 8.047 ( 0.000 2.872 -0.388) 2.898 8.185 ( 0.000 1.437 1.842) 2.336 8.247 ( 0.000 0.195 2.657) 2.664 8.350 ( -0.000 -1.387 1.483) 2.030 8.358 ( -0.000 -1.985 -3.021) 3.614 8.384 ( -0.000 -0.801 0.289) 0.852 8.400 ( 0.000 0.395 0.116) 0.411 8.427 ( -0.000 -0.195 0.381) 0.428 8.445 ( -0.000 -0.540 -0.294) 0.614 8.556 ( 0.000 0.044 0.248) 0.252 8.583 ( 0.000 0.219 -0.300) 0.371 8.948 ( -0.000 -0.180 1.025) 1.040 8.959 ( -0.000 -1.272 2.330) 2.655 9.150 ( 0.000 0.959 0.256) 0.993 9.210 ( -0.000 -1.539 -1.988) 2.514 9.679 ( -0.000 -4.360 0.914) 4.455 9.725 ( 0.000 1.183 -0.297) 1.220 10.237 ( 0.000 3.907 0.041) 3.907 10.306 ( 0.000 0.079 -1.629) 1.631 10.311 ( 0.000 0.349 -0.085) 0.359 10.364 ( -0.000 -2.878 -1.154) 3.100 10.438 ( -0.000 -0.801 1.735) 1.911 10.465 ( 0.000 2.313 -1.435) 2.722 10.504 ( 0.000 3.036 -3.611) 4.717 10.504 ( 0.000 1.275 0.356) 1.323 10.647 ( -0.000 -1.343 1.149) 1.767 10.729 ( -0.000 -0.718 3.446) 3.520 10.790 ( -0.000 -0.971 -2.124) 2.335 10.797 ( 0.000 3.772 -2.921) 4.770 10.937 ( -0.000 -1.100 3.337) 3.514 10.961 ( 0.000 1.369 4.665) 4.862 11.324 ( 0.000 2.235 3.080) 3.806 11.425 ( -0.000 -5.818 -1.664) 6.052 11.449 ( 0.000 2.358 -2.085) 3.147 11.523 ( -0.000 -3.449 -2.203) 4.092 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.40 0.40 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 12.569 0.000 4.357) 13.303 1.321 ( -4.610 -0.000 12.075) 12.925 1.402 ( -6.098 -0.000 0.702) 6.138 1.409 ( 4.257 0.000 1.594) 4.545 1.589 ( -5.326 -0.000 8.671) 10.176 1.619 ( 5.994 0.000 -0.029) 5.994 1.775 ( -8.894 -0.000 3.376) 9.513 1.779 ( 1.843 0.000 6.168) 6.437 1.985 ( -1.819 -0.000 -0.115) 1.822 2.030 ( 5.554 0.000 0.799) 5.611 2.129 ( -3.279 -0.000 2.626) 4.201 2.311 ( 8.622 0.000 -4.882) 9.909 3.106 ( 2.603 0.000 -3.055) 4.013 3.130 ( 1.317 0.000 -3.895) 4.112 3.236 ( -0.467 -0.000 0.573) 0.739 3.242 ( 0.229 0.000 4.228) 4.234 3.405 ( 0.618 0.000 -3.348) 3.404 3.451 ( 0.789 0.000 1.588) 1.774 3.518 ( -2.085 -0.000 -5.018) 5.434 3.678 ( 0.591 0.000 -3.486) 3.536 3.698 ( 0.093 0.000 2.932) 2.933 3.768 ( -4.085 -0.000 2.512) 4.796 3.844 ( 0.437 0.000 -2.214) 2.257 3.940 ( 0.575 0.000 2.356) 2.425 3.973 ( -1.186 -0.000 -0.264) 1.215 3.980 ( -1.241 -0.000 -0.818) 1.486 4.008 ( -3.064 -0.000 -0.351) 3.084 4.015 ( 0.979 0.000 0.185) 0.996 4.072 ( -1.475 -0.000 -0.852) 1.703 4.075 ( -1.152 -0.000 -0.806) 1.406 4.089 ( 0.189 0.000 0.896) 0.915 4.121 ( -0.613 -0.000 0.499) 0.790 4.148 ( -1.398 -0.000 3.600) 3.862 4.151 ( -1.366 -0.000 -1.993) 2.416 4.168 ( -2.733 -0.000 5.134) 5.816 4.237 ( -0.219 -0.000 0.949) 0.974 4.249 ( -0.082 -0.000 0.967) 0.971 4.341 ( 2.048 0.000 -2.087) 2.924 4.388 ( -1.055 -0.000 0.768) 1.305 4.398 ( -0.195 -0.000 -0.684) 0.711 4.452 ( 4.600 0.000 -5.351) 7.056 4.496 ( 5.146 0.000 1.395) 5.331 4.568 ( 1.286 0.000 1.387) 1.892 4.652 ( -0.108 -0.000 -0.736) 0.744 4.681 ( 0.912 0.000 -2.394) 2.562 4.697 ( -0.139 -0.000 -0.624) 0.639 4.724 ( 0.291 0.000 -3.174) 3.187 4.728 ( -0.779 -0.000 3.069) 3.166 4.789 ( -2.903 -0.000 -2.418) 3.778 4.818 ( 3.050 0.000 3.276) 4.476 4.850 ( -2.243 -0.000 -2.164) 3.117 4.870 ( 0.450 0.000 -2.470) 2.511 4.876 ( -2.436 -0.000 -1.135) 2.687 4.944 ( 1.709 0.000 -2.187) 2.776 4.983 ( 1.048 0.000 -0.865) 1.359 5.050 ( 2.635 0.000 0.089) 2.637 5.303 ( -6.807 -0.000 2.070) 7.115 5.445 ( 1.588 0.000 -3.073) 3.459 5.509 ( -1.609 -0.000 3.386) 3.749 5.910 ( 7.680 0.000 -6.750) 10.225 6.127 ( -2.777 -0.000 2.864) 3.989 6.290 ( -2.231 -0.000 1.962) 2.971 6.365 ( -0.121 -0.000 -1.469) 1.474 6.368 ( 0.175 0.000 0.615) 0.639 6.454 ( -2.067 -0.000 -0.234) 2.080 6.458 ( 0.669 0.000 1.302) 1.464 6.503 ( -2.911 -0.000 1.857) 3.453 6.610 ( -0.164 -0.000 -1.101) 1.113 6.613 ( 3.321 0.000 0.902) 3.442 6.654 ( -6.651 -0.000 5.511) 8.638 6.738 ( 4.438 0.000 -4.292) 6.174 6.832 ( -0.949 -0.000 0.058) 0.951 7.107 ( -0.410 -0.000 1.152) 1.223 7.234 ( -0.182 -0.000 -1.934) 1.943 7.307 ( -0.327 -0.000 -0.657) 0.735 7.334 ( 1.214 0.000 -1.459) 1.898 7.411 ( -0.190 -0.000 3.226) 3.231 7.416 ( -2.635 -0.000 -1.060) 2.841 7.455 ( 3.045 0.000 0.342) 3.064 7.474 ( 4.384 0.000 -2.389) 4.993 7.548 ( -2.232 -0.000 0.342) 2.258 7.600 ( 6.619 0.000 -4.769) 8.158 7.626 ( -4.503 -0.000 0.714) 4.560 7.809 ( -1.835 -0.000 -0.043) 1.835 7.955 ( -2.817 -0.000 0.761) 2.918 8.134 ( 1.173 0.000 -1.806) 2.154 8.205 ( -0.969 -0.000 1.565) 1.841 8.208 ( 0.638 0.000 2.486) 2.566 8.331 ( -0.051 -0.000 0.610) 0.612 8.343 ( 0.539 0.000 1.258) 1.369 8.394 ( 0.044 0.000 -0.251) 0.255 8.400 ( 0.279 0.000 0.452) 0.532 8.413 ( -0.576 -0.000 1.040) 1.189 8.414 ( -0.494 -0.000 0.006) 0.494 8.565 ( -0.622 -0.000 -0.107) 0.631 8.590 ( -0.146 -0.000 -0.678) 0.694 8.933 ( -0.262 -0.000 0.290) 0.391 8.939 ( 0.057 0.000 0.197) 0.205 9.150 ( 0.235 0.000 0.984) 1.012 9.160 ( 0.121 0.000 0.336) 0.357 9.563 ( -1.725 -0.000 2.451) 2.997 9.757 ( -0.236 -0.000 -2.874) 2.884 10.254 ( -0.359 -0.000 -0.206) 0.414 10.280 ( 2.703 0.000 0.917) 2.855 10.349 ( -0.544 -0.000 -0.350) 0.646 10.369 ( -0.239 -0.000 -3.188) 3.197 10.430 ( -0.559 -0.000 3.297) 3.344 10.433 ( -2.288 -0.000 0.153) 2.293 10.532 ( 1.019 0.000 -1.662) 1.949 10.620 ( 0.964 0.000 4.053) 4.166 10.662 ( 2.940 0.000 -0.804) 3.048 10.731 ( 2.187 0.000 -1.680) 2.758 10.782 ( -0.092 -0.000 0.480) 0.489 10.903 ( -0.833 -0.000 0.108) 0.840 10.966 ( 1.513 0.000 -0.287) 1.540 11.039 ( -0.044 -0.000 -5.491) 5.491 11.197 ( -2.280 -0.000 4.516) 5.059 11.299 ( -0.251 -0.000 2.557) 2.569 11.428 ( -3.042 -0.000 0.088) 3.043 11.541 ( 0.374 0.000 -3.524) 3.544 ======================= Grid point 38 (18/27) ======================= q-point: (-0.40 0.40 0.20) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 8.823 8.663) 12.365 1.318 ( 0.000 4.947 -0.126) 4.948 1.324 ( 0.000 6.726 -1.087) 6.814 1.358 ( -0.000 -1.706 5.803) 6.049 1.487 ( 0.000 6.990 12.395) 14.230 1.694 ( -0.000 -1.222 8.546) 8.633 1.715 ( -0.000 -2.025 7.299) 7.575 1.887 ( -0.000 -8.031 5.126) 9.527 1.949 ( -0.000 -2.443 -3.576) 4.331 2.097 ( 0.000 0.272 -2.749) 2.762 2.101 ( 0.000 0.099 1.976) 1.978 2.384 ( -0.000 -0.327 -6.799) 6.807 3.105 ( 0.000 2.494 -1.640) 2.985 3.133 ( 0.000 0.146 -3.429) 3.432 3.228 ( 0.000 0.294 -0.454) 0.541 3.259 ( -0.000 -0.699 3.220) 3.295 3.388 ( 0.000 2.101 -3.850) 4.386 3.465 ( -0.000 -0.820 2.339) 2.479 3.506 ( -0.000 -0.261 -5.212) 5.219 3.681 ( -0.000 -0.184 -2.803) 2.809 3.734 ( -0.000 -3.062 4.341) 5.312 3.741 ( -0.000 -1.301 1.089) 1.696 3.856 ( -0.000 -1.139 -2.247) 2.519 3.949 ( 0.000 0.942 -1.373) 1.665 3.963 ( 0.000 0.327 -1.117) 1.163 3.978 ( -0.000 -0.226 -0.477) 0.528 3.979 ( -0.000 -1.538 4.300) 4.566 4.032 ( 0.000 0.237 2.313) 2.325 4.034 ( 0.000 1.157 -2.383) 2.649 4.073 ( -0.000 -0.693 -1.616) 1.759 4.094 ( -0.000 -0.292 1.090) 1.129 4.125 ( -0.000 -0.885 1.002) 1.337 4.136 ( 0.000 0.048 -0.606) 0.608 4.143 ( -0.000 -0.578 9.452) 9.470 4.150 ( -0.000 -0.537 -1.513) 1.606 4.235 ( 0.000 0.242 0.841) 0.875 4.249 ( 0.000 0.028 1.912) 1.912 4.349 ( 0.000 1.766 -6.871) 7.094 4.358 ( 0.000 0.989 0.871) 1.318 4.405 ( -0.000 -0.701 0.521) 0.873 4.504 ( 0.000 0.303 -0.010) 0.303 4.513 ( -0.000 -1.223 -8.334) 8.423 4.620 ( 0.000 1.282 0.979) 1.613 4.659 ( -0.000 -0.675 -0.077) 0.679 4.685 ( 0.000 0.703 -1.291) 1.470 4.697 ( 0.000 0.013 8.303) 8.303 4.709 ( -0.000 -1.151 1.587) 1.960 4.729 ( -0.000 -0.054 -2.598) 2.599 4.734 ( 0.000 2.145 -3.616) 4.204 4.830 ( -0.000 -0.406 -2.596) 2.628 4.845 ( -0.000 -0.897 4.385) 4.476 4.853 ( 0.000 0.164 -2.653) 2.658 4.890 ( -0.000 -1.244 -3.346) 3.570 4.957 ( 0.000 0.230 -1.154) 1.176 4.981 ( 0.000 1.742 -0.930) 1.974 5.072 ( 0.000 0.224 -1.411) 1.428 5.251 ( -0.000 -0.711 3.982) 4.045 5.466 ( -0.000 -0.768 -3.046) 3.142 5.499 ( 0.000 0.044 2.496) 2.496 5.965 ( 0.000 0.526 -12.499) 12.510 6.118 ( -0.000 -1.690 4.820) 5.108 6.273 ( -0.000 -0.012 2.702) 2.702 6.348 ( 0.000 1.221 -0.622) 1.370 6.399 ( -0.000 -1.886 0.711) 2.016 6.430 ( 0.000 0.094 1.190) 1.194 6.457 ( 0.000 0.598 1.275) 1.408 6.492 ( -0.000 -1.067 2.540) 2.755 6.577 ( 0.000 1.968 3.956) 4.418 6.607 ( 0.000 0.563 0.484) 0.742 6.643 ( -0.000 -0.283 0.353) 0.452 6.799 ( -0.000 -1.553 -0.777) 1.737 6.809 ( 0.000 0.113 -4.921) 4.923 7.121 ( -0.000 -1.963 1.178) 2.289 7.219 ( 0.000 1.493 -1.624) 2.206 7.284 ( 0.000 2.257 0.090) 2.259 7.346 ( -0.000 -0.263 -1.520) 1.543 7.396 ( -0.000 -0.322 -0.900) 0.956 7.404 ( 0.000 0.661 2.987) 3.059 7.492 ( 0.000 0.502 2.919) 2.962 7.503 ( 0.000 0.315 -1.844) 1.871 7.517 ( 0.000 0.529 -0.151) 0.551 7.574 ( 0.000 1.675 -0.328) 1.707 7.708 ( -0.000 -1.277 -3.939) 4.141 7.741 ( -0.000 -0.384 -5.383) 5.397 7.945 ( 0.000 0.037 4.652) 4.652 8.128 ( 0.000 1.643 -1.339) 2.120 8.202 ( -0.000 -0.783 1.267) 1.489 8.218 ( -0.000 -0.451 1.430) 1.500 8.330 ( 0.000 0.134 1.309) 1.316 8.355 ( -0.000 -0.740 1.352) 1.542 8.372 ( 0.000 1.564 0.294) 1.591 8.409 ( 0.000 0.095 0.140) 0.169 8.411 ( -0.000 -0.566 0.635) 0.851 8.421 ( -0.000 -1.011 0.073) 1.013 8.559 ( 0.000 0.107 -0.110) 0.154 8.588 ( 0.000 0.067 -0.636) 0.639 8.933 ( -0.000 -0.229 0.653) 0.692 8.942 ( -0.000 -0.198 0.356) 0.408 9.157 ( -0.000 -0.473 0.137) 0.493 9.167 ( -0.000 -0.679 0.326) 0.753 9.566 ( -0.000 -2.023 2.277) 3.046 9.752 ( 0.000 0.343 -2.742) 2.764 10.267 ( -0.000 -1.831 -0.471) 1.891 10.300 ( 0.000 0.295 0.370) 0.473 10.336 ( 0.000 1.207 0.369) 1.262 10.353 ( 0.000 1.463 -1.841) 2.352 10.417 ( -0.000 -0.361 1.217) 1.269 10.441 ( -0.000 -1.729 1.230) 2.122 10.539 ( 0.000 0.221 -1.916) 1.929 10.625 ( 0.000 0.291 4.043) 4.054 10.660 ( 0.000 3.650 -3.103) 4.790 10.730 ( 0.000 0.944 1.263) 1.577 10.775 ( 0.000 0.528 -0.502) 0.728 10.903 ( -0.000 -0.854 0.844) 1.201 10.976 ( 0.000 6.066 -4.387) 7.486 10.991 ( -0.000 -0.702 1.276) 1.457 11.217 ( -0.000 -4.450 3.483) 5.651 11.348 ( -0.000 -4.282 0.300) 4.292 11.400 ( -0.000 -0.178 0.790) 0.809 11.531 ( 0.000 1.576 -3.616) 3.944 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 0.000 18.834) 18.834 0.885 ( 0.000 0.000 21.020) 21.020 1.086 ( 0.000 0.000 -7.900) 7.900 1.200 ( 0.000 0.000 -12.051) 12.051 1.452 ( 0.000 0.000 22.049) 22.049 1.836 ( 0.000 0.000 -16.538) 16.538 2.012 ( 0.000 0.000 6.801) 6.801 2.014 ( 0.000 0.000 7.048) 7.048 2.119 ( 0.000 0.000 12.160) 12.160 2.236 ( 0.000 0.000 -2.791) 2.791 2.274 ( 0.000 0.000 -4.096) 4.096 2.310 ( 0.000 0.000 -8.830) 8.830 2.943 ( 0.000 0.000 4.981) 4.981 3.048 ( 0.000 0.000 -5.831) 5.831 3.211 ( 0.000 0.000 -1.119) 1.119 3.222 ( 0.000 0.000 -2.584) 2.584 3.348 ( 0.000 0.000 2.739) 2.739 3.407 ( 0.000 0.000 -4.235) 4.235 3.514 ( 0.000 0.000 2.478) 2.478 3.571 ( 0.000 0.000 -3.488) 3.488 3.816 ( 0.000 0.000 -0.549) 0.549 3.830 ( 0.000 0.000 -2.839) 2.839 3.927 ( 0.000 0.000 2.394) 2.394 3.947 ( 0.000 0.000 -0.988) 0.988 3.948 ( 0.000 0.000 0.427) 0.427 3.997 ( 0.000 0.000 -1.888) 1.888 4.030 ( 0.000 0.000 0.356) 0.356 4.044 ( 0.000 0.000 0.185) 0.185 4.052 ( 0.000 0.000 -0.404) 0.404 4.052 ( 0.000 0.000 -0.428) 0.428 4.129 ( 0.000 0.000 1.226) 1.226 4.143 ( 0.000 0.000 -0.581) 0.581 4.164 ( 0.000 0.000 0.683) 0.683 4.168 ( 0.000 0.000 0.426) 0.426 4.229 ( 0.000 0.000 0.954) 0.954 4.258 ( 0.000 0.000 -2.103) 2.103 4.274 ( 0.000 0.000 6.104) 6.104 4.330 ( 0.000 0.000 0.506) 0.506 4.343 ( 0.000 0.000 2.919) 2.919 4.361 ( 0.000 0.000 -2.757) 2.757 4.451 ( 0.000 0.000 -5.219) 5.219 4.466 ( 0.000 0.000 -2.258) 2.258 4.466 ( 0.000 0.000 2.508) 2.508 4.529 ( 0.000 0.000 -3.914) 3.914 4.664 ( 0.000 0.000 1.198) 1.198 4.674 ( 0.000 0.000 -0.190) 0.190 4.776 ( 0.000 0.000 4.862) 4.862 4.808 ( 0.000 0.000 0.511) 0.511 4.824 ( 0.000 0.000 -1.357) 1.357 4.865 ( 0.000 0.000 -4.265) 4.265 4.881 ( 0.000 0.000 5.168) 5.168 4.902 ( 0.000 0.000 0.348) 0.348 4.906 ( 0.000 0.000 5.350) 5.350 4.922 ( 0.000 0.000 -1.653) 1.653 4.923 ( 0.000 0.000 -2.058) 2.058 5.020 ( 0.000 0.000 -4.011) 4.011 5.387 ( 0.000 0.000 4.718) 4.718 5.467 ( 0.000 0.000 -3.931) 3.931 5.562 ( 0.000 0.000 5.543) 5.543 5.709 ( 0.000 0.000 -10.418) 10.418 6.238 ( 0.000 0.000 0.450) 0.450 6.254 ( 0.000 0.000 -1.635) 1.635 6.325 ( 0.000 0.000 1.842) 1.842 6.359 ( 0.000 0.000 -1.760) 1.760 6.426 ( 0.000 0.000 3.725) 3.725 6.482 ( 0.000 0.000 -2.053) 2.053 6.535 ( 0.000 0.000 1.840) 1.840 6.564 ( 0.000 0.000 -0.660) 0.660 6.704 ( 0.000 0.000 8.541) 8.541 6.798 ( 0.000 0.000 -0.477) 0.477 6.806 ( 0.000 0.000 -1.637) 1.637 6.849 ( 0.000 0.000 -6.677) 6.677 7.142 ( 0.000 0.000 0.776) 0.776 7.166 ( 0.000 0.000 -2.020) 2.020 7.235 ( 0.000 0.000 2.365) 2.365 7.292 ( 0.000 0.000 -3.491) 3.491 7.334 ( 0.000 0.000 4.225) 4.225 7.402 ( 0.000 0.000 -3.004) 3.004 7.413 ( 0.000 0.000 0.543) 0.543 7.428 ( 0.000 0.000 -1.046) 1.046 7.596 ( 0.000 0.000 6.345) 6.345 7.622 ( 0.000 0.000 6.980) 6.980 7.708 ( 0.000 0.000 -5.692) 5.692 7.746 ( 0.000 0.000 -6.255) 6.255 7.976 ( 0.000 0.000 0.788) 0.788 7.984 ( 0.000 0.000 -0.186) 0.186 8.269 ( 0.000 0.000 2.288) 2.288 8.275 ( 0.000 0.000 6.849) 6.849 8.320 ( 0.000 0.000 -2.602) 2.602 8.395 ( 0.000 0.000 0.258) 0.258 8.399 ( 0.000 0.000 -0.099) 0.099 8.403 ( 0.000 0.000 -6.074) 6.074 8.434 ( 0.000 0.000 0.542) 0.542 8.446 ( 0.000 0.000 -0.862) 0.862 8.566 ( 0.000 0.000 0.555) 0.555 8.574 ( 0.000 0.000 -0.362) 0.362 8.977 ( 0.000 0.000 0.765) 0.765 8.979 ( 0.000 0.000 0.546) 0.546 9.179 ( 0.000 0.000 1.314) 1.314 9.204 ( 0.000 0.000 -1.388) 1.388 9.723 ( 0.000 0.000 1.481) 1.481 9.752 ( 0.000 0.000 -1.601) 1.601 10.195 ( 0.000 0.000 3.345) 3.345 10.257 ( 0.000 0.000 -3.234) 3.234 10.328 ( 0.000 0.000 1.698) 1.698 10.369 ( 0.000 0.000 2.460) 2.460 10.369 ( 0.000 0.000 -2.790) 2.790 10.414 ( 0.000 0.000 -2.349) 2.349 10.494 ( 0.000 0.000 1.826) 1.826 10.502 ( 0.000 0.000 0.836) 0.836 10.653 ( 0.000 0.000 -0.982) 0.982 10.668 ( 0.000 0.000 -2.782) 2.782 10.762 ( 0.000 0.000 -0.489) 0.489 10.768 ( 0.000 0.000 -1.104) 1.104 11.007 ( 0.000 0.000 2.056) 2.056 11.014 ( 0.000 0.000 1.436) 1.436 11.393 ( 0.000 0.000 6.462) 6.462 11.429 ( 0.000 0.000 2.430) 2.430 11.486 ( 0.000 0.000 -3.445) 3.445 11.502 ( 0.000 0.000 -5.265) 5.265 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 6.225 -2.810 16.426) 17.789 1.007 ( 8.424 -6.270 17.102) 20.069 1.149 ( 4.519 -0.799 -10.960) 11.882 1.294 ( 6.478 -4.343 -12.855) 15.036 1.563 ( 9.412 -4.541 21.070) 23.519 1.811 ( -2.043 0.141 -1.750) 2.693 1.890 ( -9.808 1.758 8.511) 13.104 2.048 ( -3.576 2.765 -6.403) 7.837 2.078 ( -2.768 1.546 2.727) 4.182 2.173 ( 2.999 0.058 2.991) 4.236 2.254 ( -5.513 1.443 -4.862) 7.491 2.297 ( 0.814 2.329 -1.514) 2.894 2.951 ( -0.529 -1.427 3.216) 3.558 3.033 ( -2.054 -0.189 -5.188) 5.583 3.218 ( 1.468 0.595 -0.668) 1.719 3.235 ( 0.965 -0.145 -2.571) 2.749 3.355 ( 1.565 0.327 3.135) 3.519 3.424 ( 1.769 -0.119 -4.461) 4.801 3.522 ( -0.180 -0.818 2.679) 2.807 3.582 ( -0.594 -1.339 -3.549) 3.839 3.801 ( -1.084 0.558 -0.393) 1.281 3.812 ( -2.642 0.039 -1.414) 2.997 3.928 ( 0.409 0.138 1.528) 1.588 3.948 ( 1.488 1.250 -0.426) 1.989 3.979 ( 2.441 -0.449 -0.658) 2.568 3.983 ( 0.048 -0.049 -0.779) 0.782 4.010 ( -0.114 1.211 1.062) 1.615 4.031 ( -1.133 -0.103 -0.387) 1.201 4.059 ( 0.937 0.117 -0.317) 0.996 4.072 ( 1.135 0.160 -1.025) 1.538 4.123 ( -0.840 -0.306 0.520) 1.035 4.135 ( -0.827 -0.007 -0.709) 1.090 4.174 ( 0.901 0.032 1.210) 1.509 4.184 ( 1.824 -0.031 0.700) 1.954 4.224 ( -0.841 -0.388 1.557) 1.812 4.261 ( -0.695 -0.634 -1.989) 2.200 4.280 ( 1.583 1.362 2.679) 3.397 4.313 ( 0.230 -0.609 0.017) 0.651 4.332 ( -1.441 1.066 -0.571) 1.881 4.362 ( -0.296 -0.177 -1.888) 1.919 4.445 ( 1.512 -0.410 2.164) 2.671 4.487 ( 1.319 -0.860 3.198) 3.565 4.519 ( 2.804 -1.957 -2.284) 4.112 4.589 ( 4.095 -0.907 -5.711) 7.085 4.634 ( -4.442 -0.350 3.052) 5.401 4.659 ( -2.346 -0.586 -0.447) 2.459 4.740 ( -2.720 1.157 3.217) 4.369 4.796 ( -1.694 1.289 -0.522) 2.192 4.804 ( -2.176 0.750 -0.096) 2.304 4.835 ( -2.960 0.259 1.194) 3.202 4.837 ( -2.098 1.017 -2.298) 3.273 4.863 ( -2.278 0.373 -2.328) 3.278 4.899 ( 0.727 -0.857 1.903) 2.210 4.928 ( 0.499 0.233 -1.115) 1.243 4.976 ( 3.108 0.528 1.631) 3.549 5.019 ( -0.401 -0.232 -2.049) 2.100 5.386 ( 0.145 0.523 2.132) 2.200 5.436 ( -2.485 0.863 -3.264) 4.192 5.594 ( 4.003 -0.234 6.179) 7.366 5.724 ( 0.787 -0.473 -7.812) 7.866 6.237 ( 0.616 0.274 0.205) 0.704 6.258 ( -1.341 -1.314 -2.017) 2.756 6.336 ( 0.988 0.363 1.881) 2.156 6.362 ( 0.358 -0.820 -0.239) 0.926 6.468 ( 4.126 0.710 0.399) 4.206 6.485 ( 1.115 1.035 -0.851) 1.743 6.534 ( -0.619 -0.585 1.599) 1.812 6.555 ( -1.125 -0.506 -0.333) 1.278 6.649 ( -3.938 0.952 3.448) 5.320 6.715 ( -6.460 1.250 -3.543) 7.473 6.816 ( 3.723 2.668 3.602) 5.827 6.872 ( 2.012 1.552 -2.548) 3.599 7.150 ( 0.594 -0.751 1.125) 1.477 7.180 ( 0.550 -0.861 -2.055) 2.295 7.237 ( 0.319 0.216 1.566) 1.613 7.285 ( -1.082 0.193 -3.121) 3.309 7.342 ( -0.744 -2.449 2.807) 3.798 7.391 ( -1.171 -1.158 -2.353) 2.871 7.430 ( 1.631 -0.263 0.890) 1.877 7.449 ( 1.303 -0.507 -1.034) 1.739 7.531 ( -3.631 0.727 5.114) 6.314 7.629 ( -5.078 1.282 -5.348) 7.485 7.702 ( 6.596 0.527 6.719) 9.430 7.810 ( 5.110 0.844 -4.678) 6.979 7.977 ( -0.447 -0.524 1.081) 1.281 8.004 ( 0.385 -0.994 -1.703) 2.009 8.246 ( -0.075 1.430 4.030) 4.277 8.294 ( -0.610 -0.407 2.883) 2.975 8.314 ( 0.368 0.273 -2.334) 2.379 8.364 ( -2.069 0.591 -2.686) 3.442 8.394 ( -0.182 0.137 0.172) 0.286 8.397 ( -0.100 0.060 -0.076) 0.139 8.427 ( -0.474 0.292 0.379) 0.673 8.439 ( -0.493 0.354 -0.818) 1.019 8.571 ( 0.672 0.107 0.287) 0.739 8.578 ( 0.321 -0.010 -0.327) 0.458 8.968 ( -0.602 -0.012 1.213) 1.355 8.982 ( -1.041 -0.495 -0.074) 1.155 9.165 ( -0.194 0.968 1.385) 1.701 9.188 ( -0.702 0.785 -1.114) 1.533 9.718 ( -0.674 -0.104 1.176) 1.359 9.738 ( 0.061 1.196 -0.999) 1.559 10.210 ( 0.324 -0.722 2.522) 2.643 10.263 ( 0.582 0.622 -3.070) 3.186 10.318 ( -0.895 0.086 1.422) 1.683 10.352 ( -1.215 0.773 -2.112) 2.557 10.412 ( 2.211 -2.659 1.527) 3.780 10.449 ( 2.485 -1.379 -2.093) 3.530 10.486 ( -0.080 0.433 0.912) 1.013 10.496 ( -0.703 -0.040 -0.127) 0.715 10.653 ( -0.426 -0.915 -0.067) 1.011 10.661 ( -1.684 -1.513 -0.988) 2.470 10.800 ( 4.302 0.030 -0.305) 4.312 10.809 ( 4.139 -0.244 -1.448) 4.392 10.992 ( -2.775 -0.837 2.937) 4.127 11.011 ( -0.945 -0.241 1.032) 1.420 11.372 ( -2.431 1.376 3.442) 4.433 11.404 ( -1.826 0.748 0.988) 2.207 11.462 ( 0.408 1.983 -1.612) 2.588 11.499 ( 0.298 0.583 -3.669) 3.727 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 6.722 -4.695 8.877) 12.084 1.176 ( 0.213 2.576 -3.478) 4.333 1.277 ( 10.665 -6.342 7.054) 14.274 1.421 ( -0.041 -1.332 -8.857) 8.957 1.726 ( -5.862 -1.050 4.526) 7.480 1.769 ( -0.294 3.393 9.161) 9.773 1.817 ( 6.794 0.225 11.295) 13.183 1.858 ( -3.710 -1.945 -0.426) 4.211 2.106 ( 0.121 1.294 -3.501) 3.735 2.117 ( -5.444 1.285 -4.338) 7.078 2.215 ( 0.469 -0.765 2.706) 2.851 2.244 ( -1.057 2.283 1.149) 2.766 2.973 ( 0.403 -1.309 -0.541) 1.473 3.002 ( -1.735 0.325 -3.530) 3.946 3.232 ( 1.428 0.419 -0.354) 1.529 3.242 ( -0.272 -0.064 -1.378) 1.406 3.389 ( 3.483 0.228 2.419) 4.247 3.433 ( -1.501 0.144 -1.122) 1.879 3.541 ( 1.841 -0.468 -0.565) 1.982 3.578 ( -2.770 -0.944 -3.455) 4.528 3.772 ( -1.096 0.435 -0.405) 1.247 3.774 ( -1.181 0.341 -0.572) 1.356 3.936 ( -0.045 -0.698 1.134) 1.332 3.943 ( 0.659 0.748 1.153) 1.525 3.993 ( 0.136 0.115 -0.869) 0.887 4.002 ( -0.604 0.153 -0.638) 0.892 4.012 ( 1.878 -0.038 0.521) 1.949 4.025 ( 0.430 0.143 0.105) 0.465 4.073 ( 0.821 0.119 -0.792) 1.147 4.077 ( 0.088 0.122 -1.126) 1.136 4.121 ( -0.299 -0.518 -0.405) 0.722 4.126 ( -0.242 0.167 -0.729) 0.786 4.186 ( 0.813 -0.158 0.527) 0.982 4.199 ( 0.593 0.826 -0.665) 1.215 4.235 ( 0.407 -1.401 2.480) 2.877 4.258 ( 0.456 0.517 0.780) 1.041 4.266 ( -0.439 0.453 1.284) 1.431 4.287 ( -1.894 0.884 0.607) 2.177 4.360 ( 3.171 -0.599 0.765) 3.316 4.403 ( 3.347 -1.015 -0.922) 3.617 4.487 ( 2.205 -0.181 4.324) 4.857 4.492 ( -2.566 0.020 1.875) 3.179 4.526 ( -1.339 -0.366 1.329) 1.922 4.588 ( -5.341 0.470 -5.764) 7.872 4.632 ( 1.725 -0.996 0.150) 1.997 4.656 ( 0.076 -0.743 -1.340) 1.535 4.699 ( -0.348 -0.115 -1.125) 1.183 4.721 ( -1.773 1.014 -2.220) 3.016 4.767 ( -1.219 0.569 1.330) 1.892 4.783 ( -2.035 1.316 -0.243) 2.435 4.825 ( 0.148 -0.001 -1.765) 1.771 4.833 ( -0.789 0.339 -2.315) 2.469 4.924 ( 0.356 -0.802 0.284) 0.922 4.931 ( 0.403 0.299 -0.477) 0.693 5.000 ( 1.898 0.663 1.774) 2.681 5.014 ( -1.168 -0.488 0.353) 1.314 5.377 ( -0.024 0.299 -0.718) 0.778 5.390 ( -1.703 0.480 -2.118) 2.760 5.671 ( 5.249 0.108 4.132) 6.681 5.724 ( -2.414 -0.598 -1.552) 2.931 6.246 ( 0.875 0.143 -1.198) 1.491 6.255 ( -0.871 -0.390 -2.090) 2.297 6.352 ( 1.357 -0.656 1.887) 2.415 6.382 ( -0.359 -0.216 -0.277) 0.502 6.454 ( 0.270 1.073 0.172) 1.119 6.483 ( -0.533 1.210 -1.895) 2.310 6.560 ( 1.058 -0.807 0.469) 1.411 6.564 ( 1.293 -0.894 -0.020) 1.572 6.594 ( -2.100 0.807 0.848) 2.405 6.612 ( -3.680 0.961 -1.456) 4.072 6.831 ( 2.689 1.196 3.211) 4.355 6.856 ( -0.779 1.005 0.244) 1.294 7.182 ( 1.081 -1.210 1.025) 1.919 7.199 ( 0.256 -0.307 -0.677) 0.786 7.233 ( 0.133 0.334 -0.386) 0.527 7.253 ( -1.723 0.751 -2.597) 3.205 7.396 ( 1.533 -2.824 1.433) 3.518 7.426 ( 1.280 -2.629 -1.693) 3.379 7.456 ( 0.127 -0.320 1.125) 1.176 7.468 ( -0.095 0.703 1.241) 1.430 7.473 ( -0.812 0.346 0.609) 1.073 7.530 ( -3.813 2.683 -3.702) 5.953 7.786 ( 5.600 0.434 5.109) 7.593 7.837 ( -0.501 0.523 0.429) 0.842 7.983 ( 1.373 0.292 -1.060) 1.759 8.005 ( -2.201 -0.833 -2.650) 3.544 8.234 ( 0.355 0.040 1.659) 1.697 8.256 ( -1.030 1.450 -0.389) 1.821 8.341 ( 0.667 -1.266 1.221) 1.881 8.353 ( -0.166 -0.360 0.453) 0.602 8.385 ( -0.306 0.257 -0.113) 0.415 8.390 ( -0.442 0.418 -0.441) 0.751 8.419 ( -0.055 -0.009 -0.026) 0.061 8.425 ( -0.347 0.399 -0.531) 0.749 8.578 ( 0.433 0.081 -0.038) 0.442 8.581 ( 0.037 0.003 -0.264) 0.266 8.961 ( -0.352 -0.129 0.961) 1.032 8.967 ( -0.778 0.241 0.462) 0.936 9.157 ( 0.045 -0.151 0.389) 0.420 9.167 ( -0.355 0.690 -0.693) 1.041 9.713 ( -0.758 -0.825 0.899) 1.437 9.722 ( 0.493 1.283 0.019) 1.375 10.225 ( 0.036 -1.044 0.139) 1.054 10.247 ( -0.194 1.346 -2.125) 2.523 10.309 ( -0.444 -0.417 0.452) 0.759 10.322 ( -0.646 0.923 -0.808) 1.386 10.464 ( 0.033 -0.735 0.457) 0.866 10.472 ( -0.102 0.222 -0.162) 0.293 10.501 ( 0.351 -1.263 -0.822) 1.547 10.507 ( 1.769 0.267 -1.303) 2.213 10.674 ( 0.316 -0.894 0.988) 1.369 10.675 ( 0.336 -1.054 0.848) 1.394 10.865 ( 3.863 0.053 -0.287) 3.874 10.874 ( 2.545 -0.782 -1.324) 2.974 10.963 ( -3.308 -1.856 4.316) 5.746 10.985 ( -1.220 1.561 2.171) 2.939 11.317 ( -2.002 -0.193 -0.917) 2.210 11.340 ( -1.376 2.755 -2.978) 4.284 11.467 ( 1.048 -0.394 1.072) 1.550 11.488 ( -0.282 0.793 -1.059) 1.353 ======================= Grid point 56 (22/27) ======================= q-point: ( 0.20 0.20 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 11.058 0.000 15.519) 19.056 1.142 ( 15.937 0.000 11.630) 19.730 1.256 ( 7.664 0.000 -9.956) 12.564 1.363 ( 6.926 0.000 -12.472) 14.266 1.671 ( 4.848 0.000 14.197) 15.002 1.774 ( -2.389 -0.000 10.432) 10.702 1.815 ( 0.208 0.000 1.136) 1.155 1.916 ( -9.684 -0.000 -3.793) 10.401 2.123 ( 1.319 0.000 -3.086) 3.356 2.144 ( -9.275 -0.000 0.569) 9.293 2.187 ( -1.364 -0.000 4.594) 4.792 2.286 ( -3.609 -0.000 -2.213) 4.234 2.951 ( 2.141 0.000 1.424) 2.571 3.012 ( -0.343 -0.000 -4.775) 4.788 3.253 ( 1.204 0.000 -0.249) 1.229 3.259 ( 2.560 0.000 -0.601) 2.629 3.393 ( 2.981 0.000 2.529) 3.909 3.436 ( -1.750 -0.000 -0.765) 1.910 3.519 ( 2.237 0.000 -1.769) 2.852 3.544 ( -2.719 -0.000 -3.163) 4.171 3.774 ( -2.246 -0.000 0.734) 2.363 3.794 ( -0.757 -0.000 -1.703) 1.864 3.912 ( -1.626 -0.000 2.386) 2.887 3.960 ( -0.966 -0.000 -2.091) 2.304 3.990 ( 1.190 0.000 -0.643) 1.352 4.003 ( -0.126 -0.000 -1.117) 1.124 4.011 ( -0.630 -0.000 0.718) 0.955 4.025 ( -0.023 -0.000 -0.294) 0.295 4.077 ( 0.950 0.000 -0.547) 1.096 4.092 ( 0.734 0.000 -1.052) 1.283 4.103 ( -0.779 -0.000 1.034) 1.295 4.124 ( -0.547 -0.000 -1.272) 1.384 4.193 ( 0.047 0.000 1.478) 1.479 4.198 ( 1.441 0.000 2.919) 3.256 4.234 ( 1.766 0.000 0.107) 1.769 4.236 ( -1.114 -0.000 -2.212) 2.477 4.291 ( 0.388 0.000 1.460) 1.511 4.303 ( -2.810 -0.000 0.423) 2.842 4.349 ( 0.492 0.000 0.151) 0.515 4.388 ( 6.428 0.000 -0.524) 6.450 4.476 ( -1.848 -0.000 2.934) 3.468 4.486 ( 2.930 0.000 3.931) 4.902 4.524 ( -1.163 -0.000 0.750) 1.384 4.601 ( -4.355 -0.000 -5.593) 7.089 4.606 ( 3.208 0.000 0.767) 3.298 4.630 ( 1.107 0.000 -3.249) 3.433 4.709 ( -2.437 -0.000 0.897) 2.597 4.740 ( -3.317 -0.000 -1.252) 3.545 4.786 ( -1.660 -0.000 1.919) 2.537 4.816 ( -2.525 -0.000 -1.960) 3.196 4.822 ( 0.477 0.000 -0.194) 0.515 4.846 ( -0.775 -0.000 -2.634) 2.745 4.905 ( 0.803 0.000 1.485) 1.688 4.936 ( 0.375 0.000 -1.309) 1.361 5.001 ( -1.721 -0.000 0.649) 1.839 5.011 ( 1.261 0.000 0.128) 1.267 5.382 ( -0.867 -0.000 -0.423) 0.965 5.402 ( -2.626 -0.000 -2.486) 3.616 5.669 ( 5.507 0.000 3.422) 6.483 5.711 ( -2.235 -0.000 -1.172) 2.524 6.224 ( -0.926 -0.000 1.187) 1.506 6.271 ( 2.639 0.000 -3.267) 4.200 6.355 ( 0.793 0.000 0.790) 1.119 6.364 ( 0.850 0.000 0.167) 0.866 6.495 ( -4.668 -0.000 1.757) 4.988 6.503 ( -1.110 -0.000 0.307) 1.151 6.536 ( 1.912 0.000 0.754) 2.055 6.551 ( 4.127 0.000 -1.708) 4.466 6.615 ( -1.411 -0.000 -0.249) 1.432 6.632 ( -5.325 -0.000 -2.284) 5.794 6.874 ( 1.062 0.000 2.589) 2.798 6.888 ( -1.671 -0.000 0.916) 1.906 7.145 ( 0.023 0.000 1.657) 1.657 7.186 ( 0.937 0.000 -2.919) 3.066 7.258 ( 1.571 0.000 0.030) 1.572 7.276 ( -0.277 -0.000 -1.424) 1.451 7.318 ( 1.079 0.000 1.637) 1.961 7.367 ( -0.109 -0.000 -2.969) 2.971 7.452 ( 1.473 0.000 -0.018) 1.473 7.457 ( 0.259 0.000 -0.510) 0.573 7.501 ( -1.396 -0.000 4.089) 4.321 7.578 ( -3.200 -0.000 -4.293) 5.354 7.800 ( 5.460 0.000 5.831) 7.989 7.845 ( -2.042 -0.000 1.411) 2.482 7.990 ( 3.099 0.000 -2.989) 4.306 7.996 ( -1.314 -0.000 -3.513) 3.751 8.256 ( -0.768 -0.000 4.088) 4.159 8.275 ( -1.029 -0.000 1.884) 2.147 8.326 ( 0.517 0.000 -1.520) 1.605 8.333 ( -0.933 -0.000 -1.993) 2.201 8.394 ( -0.042 -0.000 0.210) 0.214 8.397 ( 0.069 0.000 0.033) 0.076 8.422 ( -0.438 -0.000 0.284) 0.522 8.434 ( -0.526 -0.000 -0.716) 0.888 8.581 ( 0.318 0.000 -0.109) 0.336 8.581 ( 0.003 0.000 -0.056) 0.056 8.958 ( -0.924 -0.000 0.446) 1.025 8.959 ( -0.969 -0.000 0.385) 1.043 9.172 ( -0.318 -0.000 0.758) 0.822 9.178 ( -0.926 -0.000 0.302) 0.974 9.691 ( -2.362 -0.000 2.342) 3.326 9.733 ( -1.264 -0.000 -2.200) 2.537 10.231 ( 1.863 0.000 3.155) 3.664 10.289 ( -0.659 -0.000 -1.371) 1.521 10.303 ( 0.685 0.000 -0.653) 0.947 10.337 ( -1.258 -0.000 -2.760) 3.033 10.433 ( 3.239 0.000 2.999) 4.414 10.487 ( -0.609 -0.000 -0.325) 0.690 10.488 ( 0.277 0.000 -0.072) 0.286 10.490 ( 4.289 0.000 -2.853) 5.151 10.637 ( 0.755 0.000 1.078) 1.317 10.655 ( 1.365 0.000 -0.596) 1.490 10.865 ( 3.319 0.000 -0.794) 3.413 10.865 ( 4.162 0.000 -0.761) 4.231 10.928 ( -4.552 -0.000 3.660) 5.841 10.985 ( -1.955 -0.000 -2.316) 3.031 11.359 ( -3.301 -0.000 2.957) 4.432 11.370 ( -1.205 -0.000 3.073) 3.301 11.478 ( -0.563 -0.000 -2.705) 2.763 11.489 ( -1.496 -0.000 -2.892) 3.256 ======================= Grid point 57 (23/27) ======================= q-point: ( 0.40 0.20 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 8.683 1.285 9.503) 12.937 1.288 ( 2.536 6.576 -3.123) 7.709 1.407 ( 13.773 -1.241 1.339) 13.893 1.431 ( 0.605 1.703 -1.798) 2.550 1.628 ( -2.968 -2.428 6.133) 7.233 1.730 ( -5.235 -0.302 -4.810) 7.115 1.847 ( 1.368 0.743 10.985) 11.095 1.901 ( 2.526 -0.277 5.960) 6.479 2.051 ( -1.777 -1.291 2.587) 3.394 2.110 ( -0.849 0.569 -5.850) 5.938 2.157 ( -3.444 -2.056 3.745) 5.487 2.228 ( -3.732 -0.036 -2.009) 4.238 3.001 ( 4.036 0.135 -1.104) 4.186 3.019 ( 2.005 1.075 -3.032) 3.790 3.255 ( 0.233 1.254 1.237) 1.777 3.280 ( 2.009 1.544 -0.623) 2.609 3.384 ( -4.064 -0.010 1.716) 4.411 3.428 ( 0.814 -0.109 -1.402) 1.625 3.520 ( -1.269 -1.288 0.196) 1.819 3.574 ( 3.006 -0.736 -4.419) 5.395 3.754 ( -0.519 -0.395 1.540) 1.673 3.785 ( 0.478 0.446 -2.055) 2.157 3.897 ( -2.047 -1.437 3.265) 4.113 3.947 ( -0.717 0.290 -1.543) 1.726 3.985 ( -1.036 -0.172 -0.646) 1.232 3.997 ( -0.652 -0.320 -1.718) 1.866 4.008 ( -0.999 -0.211 -0.295) 1.063 4.010 ( -2.079 -0.707 -0.083) 2.198 4.077 ( 0.348 0.714 1.030) 1.301 4.099 ( 0.315 0.010 -0.476) 0.571 4.105 ( 0.158 -0.356 1.021) 1.093 4.123 ( 0.130 -0.119 -0.824) 0.843 4.181 ( -1.430 -0.118 0.761) 1.625 4.202 ( -1.578 0.052 1.249) 2.013 4.229 ( 0.591 -0.059 -0.900) 1.078 4.255 ( -0.012 -0.494 0.383) 0.625 4.262 ( -1.601 0.015 0.173) 1.611 4.282 ( -0.359 0.524 -1.142) 1.307 4.378 ( -2.553 0.459 4.043) 4.804 4.424 ( 4.245 -0.223 3.790) 5.695 4.476 ( -1.601 -0.073 -0.448) 1.664 4.496 ( -2.228 0.300 4.266) 4.822 4.547 ( 0.717 0.587 -1.833) 2.054 4.560 ( 7.022 -0.829 -6.439) 9.564 4.642 ( 0.338 -0.237 0.426) 0.593 4.670 ( 2.553 -0.011 0.172) 2.559 4.684 ( -0.501 -0.797 -1.624) 1.877 4.729 ( 0.120 0.760 -3.828) 3.905 4.761 ( -1.232 0.252 0.292) 1.291 4.767 ( -0.622 0.239 -0.345) 0.751 4.832 ( 0.257 0.547 -0.975) 1.147 4.840 ( 0.931 0.269 -1.394) 1.698 4.915 ( -0.065 -0.507 0.924) 1.056 4.942 ( 0.623 0.220 -1.044) 1.236 4.973 ( -2.695 -0.677 2.816) 3.956 5.021 ( 0.349 -0.002 -1.303) 1.349 5.370 ( -1.439 -0.048 -0.811) 1.652 5.378 ( 0.335 -0.267 -1.814) 1.864 5.661 ( -4.478 -0.252 4.644) 6.456 5.734 ( 2.674 -0.026 -2.980) 4.004 6.221 ( -0.128 -0.316 3.388) 3.405 6.293 ( 0.820 0.643 -3.118) 3.287 6.369 ( 1.480 0.048 0.768) 1.668 6.383 ( 0.764 0.320 -0.149) 0.842 6.437 ( -1.827 -0.394 0.338) 1.899 6.467 ( -2.722 0.222 -2.394) 3.632 6.557 ( -0.760 -0.315 1.345) 1.577 6.584 ( 0.637 -0.097 -1.188) 1.352 6.591 ( 0.869 0.479 0.792) 1.269 6.611 ( 2.068 0.594 -1.538) 2.645 6.833 ( -4.247 0.814 3.365) 5.479 6.860 ( -1.301 0.875 0.480) 1.640 7.158 ( -0.266 -1.625 1.819) 2.454 7.194 ( -0.292 -0.191 -2.076) 2.105 7.264 ( 1.578 1.509 -0.887) 2.357 7.272 ( 1.271 1.507 -1.600) 2.539 7.384 ( 3.446 -2.680 0.461) 4.390 7.411 ( 2.529 -2.858 -1.987) 4.302 7.451 ( -1.201 0.258 0.657) 1.393 7.461 ( 0.098 0.499 0.590) 0.779 7.491 ( 1.047 0.543 0.693) 1.368 7.532 ( -1.169 1.574 -2.466) 3.150 7.777 ( -6.325 -0.246 4.147) 7.567 7.833 ( -1.793 0.241 -0.413) 1.855 7.979 ( 0.601 0.088 1.018) 1.185 8.038 ( 3.411 0.773 -3.824) 5.183 8.238 ( -0.447 0.478 1.671) 1.795 8.251 ( -1.470 0.383 0.354) 1.560 8.341 ( 0.991 -0.481 0.807) 1.366 8.349 ( 1.141 -0.700 0.136) 1.345 8.389 ( -0.067 0.590 0.573) 0.825 8.399 ( 0.425 0.306 -0.456) 0.694 8.417 ( -0.198 -0.072 0.115) 0.240 8.426 ( -0.247 0.255 -0.391) 0.528 8.577 ( -0.550 -0.025 0.097) 0.559 8.581 ( -0.177 0.011 -0.412) 0.448 8.949 ( -0.429 -0.443 0.497) 0.792 8.952 ( -0.597 -0.523 0.244) 0.830 9.161 ( 0.014 0.393 0.776) 0.870 9.171 ( -0.271 0.138 -0.240) 0.387 9.664 ( -2.394 -1.361 2.971) 4.051 9.717 ( -1.335 -0.517 -2.656) 3.017 10.252 ( 2.394 1.053 1.522) 3.026 10.275 ( -0.519 -0.273 -0.154) 0.607 10.305 ( 0.933 1.477 -1.408) 2.244 10.319 ( -0.713 0.250 -2.123) 2.253 10.469 ( 0.195 0.128 0.977) 1.005 10.477 ( 0.442 0.042 0.469) 0.646 10.495 ( 0.657 0.015 0.949) 1.154 10.545 ( 2.527 0.857 -3.390) 4.314 10.671 ( 1.885 -0.449 2.136) 2.884 10.693 ( 2.689 -0.167 -0.192) 2.701 10.864 ( -4.495 -0.629 4.125) 6.133 10.905 ( 1.782 -0.749 0.933) 2.147 10.916 ( 1.461 0.681 -1.715) 2.353 10.963 ( -1.358 -1.717 -3.144) 3.831 11.299 ( -1.141 1.344 3.965) 4.340 11.365 ( -0.031 0.121 -1.526) 1.531 11.451 ( -1.889 -0.067 -0.282) 1.911 11.475 ( -1.515 -0.441 -2.224) 2.727 ======================= Grid point 58 (24/27) ======================= q-point: (-0.40 0.20 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.441 10.731 5.610) 12.116 1.208 ( 2.046 3.648 -1.002) 4.301 1.285 ( -5.310 7.973 6.978) 11.852 1.450 ( -3.017 3.479 -7.646) 8.926 1.720 ( -4.132 1.691 13.237) 13.970 1.769 ( 7.432 -3.713 9.232) 12.420 1.827 ( 5.042 0.433 6.638) 8.347 1.935 ( 5.898 -1.664 -3.640) 7.128 2.042 ( -4.581 -1.369 1.321) 4.960 2.143 ( -3.421 -3.902 2.876) 5.933 2.146 ( -0.775 -1.643 -6.173) 6.434 2.212 ( 0.247 -2.270 -4.792) 5.308 3.022 ( 1.949 2.431 -0.178) 3.121 3.049 ( 3.045 0.723 -2.864) 4.242 3.226 ( -0.679 1.336 1.084) 1.850 3.270 ( 0.481 2.095 -3.117) 3.787 3.341 ( -1.689 -0.432 3.564) 3.967 3.423 ( -1.135 -0.216 -4.856) 4.992 3.535 ( 0.183 -0.492 3.567) 3.605 3.610 ( 0.672 -0.114 -4.317) 4.370 3.774 ( 1.338 -1.047 1.237) 2.102 3.805 ( 2.243 -0.324 -2.148) 3.123 3.893 ( -2.252 -2.115 3.309) 4.527 3.924 ( -1.892 0.055 -0.827) 2.066 3.967 ( -2.103 -0.663 0.653) 2.300 3.986 ( -1.037 -0.079 0.074) 1.042 3.991 ( -0.853 0.074 -0.932) 1.265 4.019 ( 0.779 -1.141 -2.592) 2.938 4.062 ( -0.450 0.967 2.338) 2.570 4.096 ( 0.505 1.123 -0.302) 1.268 4.121 ( 0.353 -1.094 1.095) 1.588 4.130 ( 0.411 -0.017 -0.318) 0.520 4.160 ( -2.080 -0.852 0.293) 2.267 4.171 ( -1.652 -0.120 0.678) 1.789 4.238 ( -1.096 -0.591 -1.012) 1.605 4.249 ( 0.528 0.178 0.819) 0.990 4.267 ( 0.207 -0.248 0.009) 0.323 4.286 ( 0.265 -1.341 -1.028) 1.710 4.345 ( -0.108 1.344 0.749) 1.542 4.387 ( -0.765 1.145 -2.542) 2.891 4.454 ( -2.017 0.077 5.270) 5.643 4.522 ( 0.019 0.616 2.479) 2.555 4.580 ( 1.798 0.736 -2.680) 3.310 4.615 ( -1.559 0.021 -4.560) 4.820 4.645 ( 3.088 0.760 3.139) 4.468 4.679 ( 0.134 0.671 -1.380) 1.540 4.694 ( 0.707 -1.114 -0.256) 1.344 4.736 ( 2.712 -1.864 -1.836) 3.768 4.779 ( 1.037 -0.375 -0.373) 1.164 4.800 ( 1.546 -0.771 -2.064) 2.691 4.826 ( 1.344 -0.060 1.309) 1.877 4.867 ( 3.651 0.558 -1.791) 4.105 4.918 ( -0.496 -0.377 0.549) 0.830 4.929 ( -1.886 0.513 0.876) 2.142 4.952 ( -1.579 -0.450 2.706) 3.165 5.024 ( -0.024 -0.057 -2.886) 2.887 5.358 ( -1.256 -0.947 2.061) 2.593 5.404 ( 1.535 -0.924 -3.065) 3.551 5.600 ( -3.452 0.075 6.612) 7.459 5.743 ( -0.666 0.436 -8.686) 8.722 6.225 ( -0.030 -0.261 3.752) 3.761 6.292 ( 1.029 0.602 -2.223) 2.522 6.351 ( -1.534 1.016 1.235) 2.216 6.394 ( 0.054 0.988 -2.130) 2.349 6.433 ( 1.165 -1.380 1.684) 2.469 6.452 ( -1.142 -0.232 -0.427) 1.241 6.553 ( -0.496 -0.603 1.373) 1.579 6.571 ( -0.324 0.892 -0.519) 1.081 6.627 ( 2.827 -0.086 1.078) 3.027 6.666 ( 5.320 -0.967 -3.452) 6.415 6.755 ( -5.193 -0.336 5.195) 7.353 6.824 ( -3.086 -0.699 -2.460) 4.008 7.171 ( -0.980 -0.330 0.701) 1.249 7.187 ( -0.476 -0.381 -0.786) 0.994 7.255 ( 1.106 1.528 1.012) 2.140 7.287 ( 2.268 0.634 -2.497) 3.432 7.420 ( -0.720 1.097 1.329) 1.868 7.434 ( -0.692 0.224 0.547) 0.910 7.458 ( -0.697 0.134 -0.617) 0.941 7.466 ( 0.631 1.409 -0.880) 1.777 7.502 ( 3.626 -0.123 2.459) 4.383 7.564 ( 5.780 -1.995 -3.934) 7.271 7.683 ( -6.775 -0.550 4.718) 8.274 7.768 ( -6.479 -1.204 -4.224) 7.827 7.999 ( 1.753 0.684 3.273) 3.775 8.055 ( 1.464 1.665 -2.552) 3.381 8.228 ( -0.665 0.307 0.704) 1.016 8.238 ( -0.072 -1.214 -0.322) 1.258 8.357 ( 0.386 0.424 1.600) 1.699 8.364 ( 0.474 0.695 1.092) 1.379 8.384 ( 0.378 -0.292 0.815) 0.944 8.400 ( 0.405 0.277 -0.771) 0.914 8.420 ( 0.038 -0.471 -0.427) 0.637 8.422 ( 0.216 0.012 -0.394) 0.449 8.568 ( -0.657 -0.087 0.342) 0.746 8.577 ( -0.298 -0.042 -0.645) 0.711 8.960 ( 0.133 -0.727 0.721) 1.033 8.962 ( 0.255 -1.225 0.628) 1.400 9.161 ( 0.089 0.056 0.143) 0.177 9.167 ( 0.244 0.069 -0.583) 0.636 9.667 ( -1.457 -2.453 2.510) 3.800 9.711 ( -0.809 -0.711 -2.145) 2.400 10.268 ( 2.000 1.550 0.002) 2.531 10.279 ( 1.777 1.685 -1.016) 2.651 10.301 ( -0.157 -0.976 0.128) 0.997 10.315 ( 0.001 -0.526 -1.136) 1.252 10.465 ( -0.471 -0.606 1.490) 1.676 10.486 ( -0.400 0.793 1.203) 1.495 10.490 ( 0.522 0.364 -0.971) 1.160 10.527 ( -0.491 3.111 -2.896) 4.279 10.687 ( 1.222 0.871 2.948) 3.308 10.720 ( 2.921 1.344 -0.884) 3.334 10.802 ( -4.480 0.162 2.092) 4.947 10.851 ( -3.953 2.589 -3.263) 5.743 10.965 ( 1.277 -2.746 3.639) 4.734 11.008 ( 1.649 -1.238 -0.062) 2.063 11.312 ( 2.183 -1.920 2.222) 3.659 11.379 ( 2.851 0.618 -4.071) 5.008 11.426 ( -3.035 -1.168 1.664) 3.653 11.459 ( -1.891 -0.973 -1.872) 2.833 ======================= Grid point 59 (25/27) ======================= q-point: (-0.20 0.20 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 0.000 9.815 11.378) 15.026 1.082 ( 0.000 9.548 16.664) 19.205 1.165 ( 0.000 3.666 -10.999) 11.594 1.330 ( 0.000 6.176 -8.419) 10.441 1.580 ( 0.000 6.416 21.169) 22.119 1.850 ( 0.000 0.375 -6.146) 6.157 1.938 ( -0.000 -3.535 8.158) 8.891 1.992 ( -0.000 -1.264 5.667) 5.806 2.097 ( -0.000 -1.479 5.649) 5.839 2.131 ( -0.000 -4.949 -2.355) 5.481 2.191 ( -0.000 -4.503 -2.591) 5.196 2.263 ( -0.000 -2.463 -11.086) 11.356 2.994 ( 0.000 2.663 2.576) 3.706 3.061 ( 0.000 0.713 -4.322) 4.381 3.206 ( 0.000 0.369 0.004) 0.369 3.240 ( 0.000 1.403 -3.649) 3.909 3.339 ( -0.000 -0.405 3.497) 3.520 3.413 ( 0.000 0.155 -4.693) 4.696 3.533 ( 0.000 0.534 3.538) 3.578 3.604 ( 0.000 0.986 -4.072) 4.189 3.803 ( -0.000 -0.651 1.040) 1.227 3.839 ( -0.000 -0.324 -2.836) 2.855 3.902 ( -0.000 -0.766 0.198) 0.791 3.909 ( -0.000 -1.547 0.175) 1.557 3.967 ( -0.000 -1.359 2.459) 2.810 3.971 ( 0.000 0.472 0.087) 0.480 3.994 ( -0.000 -0.620 -0.681) 0.921 4.043 ( -0.000 -0.817 -3.226) 3.328 4.045 ( 0.000 0.266 1.493) 1.517 4.075 ( 0.000 1.448 -1.322) 1.960 4.131 ( 0.000 0.120 0.511) 0.525 4.147 ( -0.000 -0.163 -0.807) 0.823 4.155 ( -0.000 -1.262 2.276) 2.602 4.166 ( -0.000 -0.334 0.582) 0.671 4.238 ( -0.000 -1.221 2.672) 2.938 4.246 ( 0.000 0.844 2.083) 2.247 4.274 ( -0.000 -0.006 -0.923) 0.923 4.316 ( -0.000 -1.554 0.467) 1.623 4.332 ( 0.000 0.574 0.675) 0.886 4.368 ( 0.000 0.771 -2.856) 2.958 4.444 ( -0.000 -0.078 0.520) 0.526 4.496 ( 0.000 1.600 3.008) 3.407 4.545 ( 0.000 2.932 -5.600) 6.321 4.565 ( 0.000 1.638 -3.896) 4.226 4.678 ( 0.000 0.080 1.258) 1.261 4.684 ( -0.000 -0.007 -0.022) 0.023 4.746 ( -0.000 -1.399 3.730) 3.984 4.772 ( -0.000 -1.511 0.559) 1.611 4.799 ( -0.000 -1.275 -2.188) 2.533 4.824 ( -0.000 -1.847 -3.927) 4.340 4.879 ( -0.000 -0.101 6.453) 6.454 4.896 ( -0.000 -0.948 -0.591) 1.118 4.908 ( 0.000 0.002 -1.907) 1.907 4.916 ( 0.000 0.796 -0.138) 0.807 4.920 ( -0.000 -0.028 3.418) 3.418 5.023 ( 0.000 0.082 -4.087) 4.088 5.366 ( -0.000 -1.241 4.267) 4.444 5.438 ( -0.000 -1.266 -3.634) 3.848 5.570 ( 0.000 0.334 5.937) 5.947 5.723 ( 0.000 0.680 -10.693) 10.714 6.229 ( -0.000 -0.262 3.080) 3.091 6.294 ( 0.000 1.109 -3.553) 3.722 6.325 ( 0.000 0.156 2.862) 2.867 6.378 ( 0.000 0.920 -2.721) 2.872 6.429 ( 0.000 0.586 2.223) 2.299 6.466 ( -0.000 -0.938 -1.477) 1.750 6.550 ( 0.000 0.786 1.135) 1.380 6.562 ( -0.000 -0.184 -0.210) 0.279 6.683 ( -0.000 -0.555 7.567) 7.588 6.712 ( -0.000 -3.145 2.657) 4.117 6.758 ( -0.000 -1.883 -2.689) 3.282 6.804 ( -0.000 -1.977 -5.479) 5.825 7.156 ( 0.000 0.753 1.140) 1.367 7.186 ( 0.000 0.237 -1.826) 1.841 7.243 ( 0.000 0.922 2.279) 2.458 7.298 ( 0.000 0.362 -3.315) 3.335 7.397 ( 0.000 2.881 2.164) 3.603 7.415 ( -0.000 -0.063 1.302) 1.304 7.429 ( 0.000 1.883 -1.313) 2.295 7.443 ( 0.000 0.579 -1.677) 1.774 7.569 ( -0.000 -0.999 5.407) 5.498 7.617 ( -0.000 -0.563 5.484) 5.513 7.672 ( -0.000 -1.563 -5.707) 5.917 7.715 ( -0.000 -2.086 -4.878) 5.305 7.996 ( 0.000 1.101 2.415) 2.654 8.031 ( 0.000 2.193 -1.391) 2.597 8.226 ( -0.000 -0.744 2.493) 2.602 8.272 ( -0.000 -2.563 -1.829) 3.148 8.332 ( 0.000 1.893 2.189) 2.894 8.369 ( -0.000 -0.250 -0.388) 0.461 8.392 ( -0.000 -0.287 0.510) 0.585 8.400 ( 0.000 0.182 -0.255) 0.313 8.425 ( -0.000 -0.303 -0.100) 0.319 8.434 ( -0.000 -0.714 -0.846) 1.107 8.564 ( -0.000 -0.100 0.572) 0.581 8.575 ( 0.000 0.004 -0.597) 0.597 8.971 ( -0.000 -0.336 1.437) 1.476 8.987 ( -0.000 -1.063 0.208) 1.083 9.158 ( 0.000 0.067 0.694) 0.698 9.177 ( -0.000 -0.856 -1.439) 1.674 9.699 ( -0.000 -2.676 1.104) 2.895 9.716 ( -0.000 -0.549 -0.717) 0.903 10.245 ( 0.000 2.612 0.923) 2.770 10.271 ( 0.000 1.125 -1.851) 2.166 10.317 ( -0.000 -0.667 0.782) 1.027 10.339 ( -0.000 -1.795 -1.456) 2.312 10.447 ( 0.000 3.049 -0.285) 3.062 10.458 ( 0.000 2.461 -1.533) 2.900 10.475 ( -0.000 -0.901 2.048) 2.237 10.502 ( -0.000 -0.141 -0.763) 0.776 10.680 ( 0.000 1.598 2.446) 2.922 10.735 ( 0.000 3.658 -3.494) 5.059 10.756 ( -0.000 -0.178 0.417) 0.453 10.765 ( -0.000 -0.172 -0.742) 0.762 11.009 ( -0.000 -1.395 3.356) 3.634 11.027 ( 0.000 0.575 1.745) 1.837 11.394 ( -0.000 -0.045 4.169) 4.170 11.397 ( -0.000 -3.525 -0.808) 3.617 11.409 ( -0.000 -0.458 -1.896) 1.950 11.468 ( -0.000 -2.115 -3.727) 4.285 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.40 0.40 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 5.687 0.000 6.896) 8.939 1.380 ( 0.876 0.000 -2.212) 2.379 1.430 ( -3.573 -0.000 2.214) 4.203 1.484 ( -3.905 -0.000 -2.033) 4.403 1.682 ( 13.185 0.000 8.303) 15.582 1.718 ( 3.578 0.000 3.985) 5.356 1.875 ( -2.384 -0.000 5.630) 6.114 1.886 ( 3.557 0.000 4.329) 5.603 2.010 ( -4.315 -0.000 2.764) 5.124 2.068 ( -3.727 -0.000 4.148) 5.577 2.125 ( -2.281 -0.000 -4.922) 5.425 2.171 ( -0.635 -0.000 -8.513) 8.537 3.064 ( 3.364 0.000 -1.252) 3.590 3.070 ( 2.734 0.000 -2.003) 3.389 3.264 ( -0.772 -0.000 2.718) 2.826 3.319 ( 1.048 0.000 1.423) 1.768 3.338 ( -1.926 -0.000 -0.824) 2.095 3.417 ( -0.898 -0.000 -4.985) 5.066 3.511 ( 0.737 0.000 4.077) 4.143 3.598 ( 1.167 0.000 -4.956) 5.091 3.750 ( 0.713 0.000 2.528) 2.627 3.797 ( 0.701 0.000 -2.684) 2.774 3.845 ( -2.891 -0.000 5.564) 6.270 3.937 ( -1.650 -0.000 -3.003) 3.427 3.957 ( -1.548 -0.000 -0.636) 1.674 3.976 ( -0.022 -0.000 -3.086) 3.086 3.983 ( -0.538 -0.000 0.907) 1.055 4.004 ( 0.139 0.000 -1.318) 1.325 4.085 ( -0.755 -0.000 2.828) 2.927 4.096 ( 0.592 0.000 1.830) 1.924 4.111 ( 0.122 0.000 1.711) 1.716 4.127 ( 0.381 0.000 0.261) 0.462 4.146 ( -2.124 -0.000 1.399) 2.543 4.169 ( -2.727 -0.000 1.198) 2.978 4.240 ( 0.730 0.000 -3.797) 3.866 4.249 ( 0.045 0.000 0.914) 0.915 4.250 ( -0.316 -0.000 -2.635) 2.654 4.267 ( -1.560 -0.000 -2.796) 3.202 4.375 ( 1.241 0.000 2.657) 2.932 4.407 ( -1.465 -0.000 -0.373) 1.512 4.458 ( -2.836 -0.000 5.096) 5.832 4.521 ( 1.604 0.000 2.454) 2.931 4.588 ( 3.217 0.000 -3.702) 4.905 4.606 ( -0.540 -0.000 -4.029) 4.065 4.656 ( 2.570 0.000 1.800) 3.138 4.669 ( -0.401 -0.000 -1.654) 1.701 4.697 ( -2.879 -0.000 -2.336) 3.707 4.709 ( 2.881 0.000 0.614) 2.946 4.783 ( 2.450 0.000 -0.605) 2.524 4.789 ( 1.754 0.000 -2.944) 3.427 4.829 ( -0.395 -0.000 1.275) 1.334 4.880 ( 3.276 0.000 -2.327) 4.019 4.909 ( -0.176 -0.000 1.668) 1.677 4.921 ( -3.505 -0.000 4.388) 5.616 4.960 ( 1.335 0.000 -0.975) 1.653 5.021 ( -0.148 -0.000 -3.543) 3.546 5.341 ( -2.076 -0.000 2.051) 2.919 5.386 ( 0.876 0.000 -2.987) 3.113 5.601 ( -3.006 -0.000 6.656) 7.303 5.749 ( -0.281 -0.000 -9.240) 9.244 6.224 ( 0.306 0.000 6.156) 6.163 6.302 ( 0.655 0.000 -1.712) 1.833 6.371 ( -2.772 -0.000 2.246) 3.568 6.396 ( 2.410 0.000 1.578) 2.880 6.427 ( -2.192 -0.000 -1.945) 2.931 6.448 ( 2.219 0.000 -2.258) 3.166 6.538 ( -0.820 -0.000 2.356) 2.495 6.581 ( -0.322 -0.000 -2.062) 2.087 6.626 ( 2.363 0.000 0.881) 2.522 6.660 ( 3.961 0.000 -3.240) 5.117 6.764 ( -5.447 -0.000 5.140) 7.489 6.824 ( -4.039 -0.000 -1.481) 4.302 7.139 ( -0.320 -0.000 2.318) 2.340 7.188 ( -0.352 -0.000 -2.843) 2.864 7.301 ( 1.047 0.000 -0.016) 1.047 7.309 ( 1.446 0.000 -0.969) 1.741 7.404 ( -0.202 -0.000 -0.040) 0.206 7.425 ( 3.512 0.000 -2.305) 4.201 7.466 ( 3.537 0.000 1.179) 3.729 7.469 ( 0.231 0.000 2.372) 2.384 7.528 ( 4.205 0.000 -2.469) 4.876 7.535 ( -0.055 -0.000 -1.614) 1.615 7.669 ( -7.368 -0.000 3.733) 8.260 7.751 ( -7.812 -0.000 -4.778) 9.158 8.012 ( 2.316 0.000 4.310) 4.892 8.086 ( 1.872 0.000 -3.447) 3.923 8.231 ( -1.030 -0.000 1.051) 1.472 8.238 ( -0.463 -0.000 0.484) 0.669 8.352 ( 0.935 0.000 1.357) 1.648 8.365 ( 1.454 0.000 0.423) 1.515 8.392 ( -0.325 -0.000 0.402) 0.517 8.407 ( 0.101 0.000 -0.643) 0.651 8.415 ( 0.162 0.000 0.913) 0.928 8.426 ( -0.024 -0.000 0.081) 0.085 8.566 ( -0.670 -0.000 0.285) 0.728 8.576 ( -0.362 -0.000 -0.747) 0.830 8.939 ( -0.293 -0.000 0.240) 0.379 8.941 ( -0.178 -0.000 -0.019) 0.179 9.165 ( -0.095 -0.000 0.492) 0.501 9.167 ( -0.041 -0.000 0.241) 0.245 9.621 ( -1.591 -0.000 3.707) 4.034 9.692 ( -1.031 -0.000 -3.917) 4.050 10.259 ( -0.486 -0.000 0.979) 1.093 10.290 ( 1.168 0.000 -1.394) 1.819 10.318 ( 0.391 0.000 -0.251) 0.465 10.337 ( 1.032 0.000 -1.092) 1.503 10.453 ( -1.142 -0.000 1.740) 2.081 10.491 ( 0.240 0.000 -2.029) 2.043 10.506 ( 0.431 0.000 4.383) 4.404 10.597 ( 2.032 0.000 -5.002) 5.399 10.713 ( 2.930 0.000 4.387) 5.276 10.735 ( 2.513 0.000 0.741) 2.620 10.802 ( -2.869 -0.000 2.792) 4.003 10.911 ( -2.117 -0.000 -7.635) 7.923 10.914 ( 0.261 0.000 1.240) 1.267 10.944 ( 1.040 0.000 -1.752) 2.038 11.307 ( 0.127 0.000 6.508) 6.509 11.350 ( -0.117 -0.000 2.341) 2.344 11.417 ( -2.643 -0.000 -1.126) 2.873 11.454 ( -0.762 -0.000 -5.487) 5.540 ======================= Grid point 63 (27/27) ======================= q-point: (-0.40 0.40 0.40) 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.000 3.831 -0.014) 3.831 1.314 ( 0.000 8.665 -0.880) 8.710 1.342 ( 0.000 5.112 8.697) 10.088 1.447 ( 0.000 0.116 -0.319) 0.339 1.735 ( 0.000 2.401 11.549) 11.796 1.824 ( -0.000 -1.648 2.203) 2.751 1.866 ( -0.000 -0.686 8.941) 8.967 1.955 ( -0.000 -0.633 6.261) 6.292 1.995 ( -0.000 -4.102 5.984) 7.255 2.017 ( -0.000 -1.239 -4.837) 4.993 2.090 ( -0.000 -0.887 -3.620) 3.727 2.193 ( -0.000 -1.372 -13.486) 13.556 3.077 ( 0.000 1.785 -0.790) 1.952 3.085 ( 0.000 0.595 -1.588) 1.696 3.243 ( 0.000 1.312 2.305) 2.652 3.307 ( 0.000 2.019 -4.427) 4.866 3.328 ( -0.000 -0.232 4.287) 4.293 3.412 ( -0.000 -0.117 -4.877) 4.878 3.525 ( -0.000 -0.807 4.140) 4.217 3.609 ( -0.000 -0.305 -4.704) 4.714 3.769 ( -0.000 -0.997 1.954) 2.194 3.810 ( -0.000 -0.879 -2.508) 2.658 3.834 ( -0.000 -1.957 5.928) 6.242 3.914 ( 0.000 0.748 -2.476) 2.586 3.946 ( -0.000 -0.048 -0.117) 0.127 3.978 ( -0.000 -0.254 0.162) 0.301 3.986 ( 0.000 0.072 -2.830) 2.831 4.011 ( -0.000 -0.621 -3.349) 3.407 4.079 ( 0.000 0.593 6.125) 6.154 4.095 ( -0.000 -0.545 3.263) 3.308 4.111 ( -0.000 -0.025 0.568) 0.568 4.132 ( -0.000 -0.395 0.328) 0.513 4.139 ( 0.000 0.120 -0.401) 0.419 4.147 ( -0.000 -0.777 1.855) 2.011 4.223 ( 0.000 0.648 -5.201) 5.241 4.252 ( -0.000 -0.160 0.966) 0.979 4.264 ( -0.000 -0.303 -0.119) 0.326 4.265 ( -0.000 -1.399 -2.864) 3.188 4.377 ( 0.000 1.742 1.214) 2.124 4.401 ( 0.000 0.605 -1.131) 1.283 4.431 ( -0.000 -0.503 5.300) 5.323 4.529 ( 0.000 0.092 2.910) 2.911 4.592 ( 0.000 0.001 -3.266) 3.266 4.599 ( 0.000 0.410 -9.397) 9.406 4.663 ( -0.000 -0.395 -0.527) 0.658 4.675 ( -0.000 -0.596 -1.652) 1.757 4.715 ( -0.000 -0.267 3.967) 3.976 4.739 ( -0.000 -0.499 2.159) 2.216 4.782 ( 0.000 0.273 -2.520) 2.535 4.796 ( 0.000 0.250 -4.178) 4.185 4.861 ( -0.000 -0.792 1.291) 1.515 4.874 ( -0.000 -0.153 7.781) 7.782 4.910 ( -0.000 -0.294 2.518) 2.535 4.912 ( -0.000 -0.010 -3.362) 3.362 4.962 ( 0.000 1.227 -0.638) 1.383 5.021 ( -0.000 -0.168 -4.406) 4.409 5.327 ( -0.000 -0.781 4.146) 4.219 5.400 ( -0.000 -0.822 -3.865) 3.952 5.578 ( 0.000 0.128 6.454) 6.456 5.740 ( 0.000 0.298 -11.189) 11.193 6.226 ( 0.000 0.089 6.160) 6.161 6.314 ( 0.000 0.320 -3.144) 3.160 6.336 ( 0.000 0.349 3.890) 3.905 6.403 ( 0.000 0.443 -3.098) 3.129 6.431 ( -0.000 -0.848 1.922) 2.100 6.459 ( 0.000 0.748 -0.998) 1.247 6.538 ( -0.000 -0.618 2.450) 2.527 6.577 ( 0.000 0.235 -1.680) 1.696 6.659 ( -0.000 -0.580 1.677) 1.775 6.699 ( 0.000 0.974 5.566) 5.650 6.715 ( -0.000 -0.579 -4.530) 4.567 6.772 ( 0.000 0.081 -2.513) 2.514 7.148 ( -0.000 -1.270 1.750) 2.162 7.183 ( 0.000 0.168 -2.040) 2.047 7.294 ( 0.000 1.674 0.982) 1.941 7.317 ( 0.000 0.542 -1.501) 1.596 7.402 ( -0.000 -0.512 1.616) 1.695 7.448 ( -0.000 -0.104 -3.101) 3.103 7.459 ( 0.000 1.220 2.770) 3.027 7.501 ( 0.000 1.393 -1.727) 2.219 7.561 ( 0.000 0.239 4.005) 4.012 7.582 ( -0.000 -1.253 1.579) 2.016 7.632 ( -0.000 -2.241 -3.748) 4.367 7.643 ( -0.000 -0.181 -5.033) 5.036 8.026 ( 0.000 0.558 4.113) 4.151 8.090 ( 0.000 1.089 -2.824) 3.026 8.222 ( -0.000 -0.124 0.803) 0.812 8.231 ( 0.000 0.325 -0.022) 0.326 8.362 ( -0.000 -0.217 1.730) 1.743 8.382 ( 0.000 0.447 -0.078) 0.454 8.384 ( -0.000 -0.153 1.599) 1.607 8.405 ( 0.000 0.120 -0.665) 0.676 8.414 ( 0.000 0.051 0.596) 0.598 8.426 ( 0.000 0.092 -0.166) 0.190 8.561 ( -0.000 -0.044 0.394) 0.396 8.574 ( -0.000 -0.063 -0.880) 0.882 8.944 ( -0.000 -0.890 0.434) 0.990 8.947 ( -0.000 -0.764 0.107) 0.771 9.162 ( 0.000 0.103 0.424) 0.436 9.169 ( -0.000 -0.104 -0.166) 0.195 9.621 ( -0.000 -1.523 3.561) 3.873 9.690 ( -0.000 -0.710 -3.788) 3.853 10.267 ( -0.000 -1.421 0.797) 1.629 10.301 ( -0.000 -0.601 -2.816) 2.879 10.314 ( 0.000 1.338 1.027) 1.687 10.332 ( 0.000 1.662 -0.767) 1.831 10.449 ( -0.000 -0.583 2.209) 2.284 10.494 ( -0.000 -0.264 -2.667) 2.680 10.498 ( 0.000 1.076 4.310) 4.442 10.583 ( 0.000 3.205 -4.762) 5.740 10.731 ( 0.000 1.114 7.068) 7.155 10.756 ( -0.000 -0.074 1.107) 1.109 10.768 ( 0.000 0.695 -0.387) 0.796 10.866 ( 0.000 3.283 -7.208) 7.921 10.934 ( -0.000 -2.120 2.489) 3.269 10.981 ( -0.000 -2.945 -2.128) 3.634 11.316 ( -0.000 -0.652 6.744) 6.775 11.370 ( -0.000 -2.008 1.754) 2.666 11.398 ( -0.000 -0.715 -1.001) 1.230 11.439 ( 0.000 0.980 -6.228) 6.304 =================== 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 3/15000 10.0 162.639 81.850 192.483 0.000 0.000 0.000 3/15000 20.0 70.669 32.079 63.298 0.000 0.000 0.000 3/15000 30.0 39.026 16.857 34.959 0.000 0.000 0.000 3/15000 40.0 24.564 10.438 22.408 0.000 0.000 0.000 3/15000 50.0 17.087 7.240 15.823 0.000 0.000 0.000 3/15000 60.0 12.787 5.429 11.972 0.000 0.000 0.000 3/15000 70.0 10.095 4.300 9.527 0.000 0.000 0.000 3/15000 80.0 8.292 3.543 7.873 0.000 0.000 0.000 3/15000 90.0 7.020 3.008 6.695 0.000 0.000 0.000 3/15000 100.0 6.082 2.612 5.820 0.000 0.000 0.000 3/15000 110.0 5.366 2.308 5.149 0.000 0.000 0.000 3/15000 120.0 4.803 2.069 4.619 0.000 0.000 0.000 3/15000 130.0 4.349 1.876 4.190 0.000 0.000 0.000 3/15000 140.0 3.976 1.717 3.836 0.000 0.000 0.000 3/15000 150.0 3.664 1.584 3.540 0.000 0.000 0.000 3/15000 160.0 3.399 1.470 3.287 0.000 0.000 0.000 3/15000 170.0 3.172 1.373 3.070 0.000 0.000 0.000 3/15000 180.0 2.974 1.288 2.881 0.000 0.000 0.000 3/15000 190.0 2.800 1.213 2.714 0.000 0.000 0.000 3/15000 200.0 2.646 1.147 2.567 0.000 0.000 0.000 3/15000 210.0 2.509 1.088 2.435 0.000 0.000 0.000 3/15000 220.0 2.386 1.035 2.316 0.000 0.000 0.000 3/15000 230.0 2.274 0.988 2.209 0.000 0.000 0.000 3/15000 240.0 2.173 0.944 2.112 0.000 0.000 0.000 3/15000 250.0 2.081 0.904 2.024 0.000 0.000 0.000 3/15000 260.0 1.997 0.868 1.942 0.000 0.000 0.000 3/15000 270.0 1.919 0.835 1.867 0.000 0.000 0.000 3/15000 280.0 1.848 0.804 1.798 0.000 0.000 0.000 3/15000 290.0 1.782 0.775 1.734 0.000 0.000 0.000 3/15000 300.0 1.720 0.748 1.675 0.000 0.000 0.000 3/15000 310.0 1.663 0.724 1.619 0.000 0.000 0.000 3/15000 320.0 1.609 0.701 1.567 0.000 0.000 0.000 3/15000 330.0 1.559 0.679 1.519 0.000 0.000 0.000 3/15000 340.0 1.512 0.658 1.473 0.000 0.000 0.000 3/15000 350.0 1.468 0.639 1.431 0.000 0.000 0.000 3/15000 360.0 1.426 0.621 1.390 0.000 0.000 0.000 3/15000 370.0 1.387 0.604 1.352 0.000 0.000 0.000 3/15000 380.0 1.350 0.588 1.316 0.000 0.000 0.000 3/15000 390.0 1.314 0.573 1.282 0.000 0.000 0.000 3/15000 400.0 1.281 0.559 1.250 0.000 0.000 0.000 3/15000 410.0 1.249 0.545 1.219 0.000 0.000 0.000 3/15000 420.0 1.219 0.532 1.190 0.000 0.000 0.000 3/15000 430.0 1.191 0.519 1.162 0.000 0.000 0.000 3/15000 440.0 1.163 0.507 1.135 0.000 0.000 0.000 3/15000 450.0 1.137 0.496 1.110 0.000 0.000 0.000 3/15000 460.0 1.112 0.485 1.086 0.000 0.000 0.000 3/15000 470.0 1.088 0.475 1.062 0.000 0.000 0.000 3/15000 480.0 1.065 0.465 1.040 0.000 0.000 0.000 3/15000 490.0 1.044 0.456 1.019 0.000 0.000 0.000 3/15000 500.0 1.023 0.446 0.999 0.000 0.000 0.000 3/15000 510.0 1.002 0.438 0.979 0.000 0.000 0.000 3/15000 520.0 0.983 0.429 0.960 0.000 0.000 0.000 3/15000 530.0 0.964 0.421 0.942 0.000 0.000 0.000 3/15000 540.0 0.947 0.413 0.925 0.000 0.000 0.000 3/15000 550.0 0.929 0.406 0.908 0.000 0.000 0.000 3/15000 560.0 0.913 0.399 0.892 0.000 0.000 0.000 3/15000 570.0 0.897 0.392 0.876 0.000 0.000 0.000 3/15000 580.0 0.881 0.385 0.861 0.000 0.000 0.000 3/15000 590.0 0.866 0.378 0.846 0.000 0.000 0.000 3/15000 600.0 0.852 0.372 0.832 0.000 0.000 0.000 3/15000 610.0 0.838 0.366 0.819 0.000 0.000 0.000 3/15000 620.0 0.824 0.360 0.805 0.000 0.000 0.000 3/15000 630.0 0.811 0.354 0.793 0.000 0.000 0.000 3/15000 640.0 0.798 0.349 0.780 0.000 0.000 0.000 3/15000 650.0 0.786 0.344 0.768 0.000 0.000 0.000 3/15000 660.0 0.774 0.338 0.757 0.000 0.000 0.000 3/15000 670.0 0.763 0.333 0.746 0.000 0.000 0.000 3/15000 680.0 0.751 0.328 0.735 0.000 0.000 0.000 3/15000 690.0 0.741 0.324 0.724 0.000 0.000 0.000 3/15000 700.0 0.730 0.319 0.714 0.000 0.000 0.000 3/15000 710.0 0.720 0.315 0.704 0.000 0.000 0.000 3/15000 720.0 0.710 0.310 0.694 0.000 0.000 0.000 3/15000 730.0 0.700 0.306 0.685 0.000 0.000 0.000 3/15000 740.0 0.691 0.302 0.675 0.000 0.000 0.000 3/15000 750.0 0.681 0.298 0.666 0.000 0.000 0.000 3/15000 760.0 0.672 0.294 0.658 0.000 0.000 0.000 3/15000 770.0 0.664 0.290 0.649 0.000 0.000 0.000 3/15000 780.0 0.655 0.287 0.641 0.000 0.000 0.000 3/15000 790.0 0.647 0.283 0.633 0.000 0.000 0.000 3/15000 800.0 0.639 0.279 0.625 0.000 0.000 0.000 3/15000 810.0 0.631 0.276 0.617 0.000 0.000 0.000 3/15000 820.0 0.623 0.273 0.610 0.000 0.000 0.000 3/15000 830.0 0.616 0.269 0.602 0.000 0.000 0.000 3/15000 840.0 0.609 0.266 0.595 0.000 0.000 0.000 3/15000 850.0 0.601 0.263 0.588 0.000 0.000 0.000 3/15000 860.0 0.594 0.260 0.582 0.000 0.000 0.000 3/15000 870.0 0.588 0.257 0.575 0.000 0.000 0.000 3/15000 880.0 0.581 0.254 0.568 0.000 0.000 0.000 3/15000 890.0 0.575 0.251 0.562 0.000 0.000 0.000 3/15000 900.0 0.568 0.249 0.556 0.000 0.000 0.000 3/15000 910.0 0.562 0.246 0.550 0.000 0.000 0.000 3/15000 920.0 0.556 0.243 0.544 0.000 0.000 0.000 3/15000 930.0 0.550 0.241 0.538 0.000 0.000 0.000 3/15000 940.0 0.544 0.238 0.532 0.000 0.000 0.000 3/15000 950.0 0.538 0.236 0.527 0.000 0.000 0.000 3/15000 960.0 0.533 0.233 0.521 0.000 0.000 0.000 3/15000 970.0 0.527 0.231 0.516 0.000 0.000 0.000 3/15000 980.0 0.522 0.228 0.511 0.000 0.000 0.000 3/15000 990.0 0.517 0.226 0.506 0.000 0.000 0.000 3/15000 1000.0 0.512 0.224 0.501 0.000 0.000 0.000 3/15000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:42:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|