----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:06:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.712476890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.951609760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.000423250000003 Atomic positions (fractional): *1 Na 0.18956462383497 0.51589450316371 0.71673035739267 22.990 2 Na 0.31043537616503 0.98410549683629 0.21673035739267 22.990 3 Na 0.81043537616503 0.51589450316371 0.78326964260733 22.990 4 Na 0.68956462383497 0.98410549683629 0.28326964260733 22.990 5 Na 0.81043537616503 0.48410549683629 0.28326964260733 22.990 6 Na 0.68956462383497 0.01589450316371 0.78326964260733 22.990 7 Na 0.18956462383497 0.48410549683629 0.21673035739267 22.990 8 Na 0.31043537616503 0.01589450316371 0.71673035739267 22.990 *9 Na 0.02983042934779 0.68086933171435 0.93945040778684 22.990 10 Na 0.47016957065221 0.81913066828565 0.43945040778684 22.990 11 Na 0.97016957065221 0.68086933171435 0.56054959221316 22.990 12 Na 0.52983042934779 0.81913066828565 0.06054959221316 22.990 13 Na 0.97016957065221 0.31913066828565 0.06054959221316 22.990 14 Na 0.52983042934779 0.18086933171435 0.56054959221316 22.990 15 Na 0.02983042934779 0.31913066828565 0.43945040778684 22.990 16 Na 0.47016957065221 0.18086933171435 0.93945040778684 22.990 *17 Na 0.38650019673308 0.67264864378909 0.75790392407346 22.990 18 Na 0.11349980326692 0.82735135621091 0.25790392407346 22.990 19 Na 0.61349980326692 0.67264864378909 0.74209607592654 22.990 20 Na 0.88650019673308 0.82735135621091 0.24209607592654 22.990 21 Na 0.61349980326692 0.32735135621091 0.24209607592654 22.990 22 Na 0.88650019673308 0.17264864378909 0.74209607592654 22.990 23 Na 0.38650019673308 0.32735135621091 0.25790392407346 22.990 24 Na 0.11349980326692 0.17264864378909 0.75790392407346 22.990 *25 Te 0.50000000000000 0.92848517995175 0.75000000000000 127.600 26 Te 0.00000000000000 0.57151482004825 0.25000000000000 127.600 27 Te 0.50000000000000 0.07151482004825 0.25000000000000 127.600 28 Te 0.00000000000000 0.42848517995175 0.75000000000000 127.600 *29 Te 0.74512246686327 0.24805676927466 0.51391651803258 127.600 30 Te 0.75487753313673 0.25194323072535 0.01391651803258 127.600 31 Te 0.25487753313673 0.24805676927466 0.98608348196742 127.600 32 Te 0.24512246686327 0.25194323072535 0.48608348196742 127.600 33 Te 0.25487753313673 0.75194323072534 0.48608348196742 127.600 34 Te 0.24512246686327 0.74805676927466 0.98608348196742 127.600 35 Te 0.74512246686327 0.75194323072534 0.01391651803258 127.600 36 Te 0.75487753313673 0.74805676927466 0.51391651803258 127.600 *37 Te 0.86632344452024 0.13921649539251 0.30579896145368 127.600 38 Te 0.63367655547976 0.36078350460749 0.80579896145368 127.600 39 Te 0.13367655547976 0.13921649539251 0.19420103854632 127.600 40 Te 0.36632344452024 0.36078350460749 0.69420103854632 127.600 41 Te 0.13367655547976 0.86078350460749 0.69420103854632 127.600 42 Te 0.36632344452024 0.63921649539251 0.19420103854632 127.600 43 Te 0.86632344452024 0.86078350460749 0.80579896145368 127.600 44 Te 0.63367655547976 0.63921649539251 0.30579896145368 127.600 *45 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 47 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 48 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.712476890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.951609760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.000423250000003 Atomic positions (fractional): *1 Na 0.18956462383497 0.51589450316371 0.71673035739267 22.990 > 1 2 Na 0.31043537616503 0.98410549683629 0.21673035739267 22.990 > 2 3 Na 0.81043537616503 0.51589450316371 0.78326964260733 22.990 > 3 4 Na 0.68956462383497 0.98410549683629 0.28326964260733 22.990 > 4 5 Na 0.81043537616503 0.48410549683629 0.28326964260733 22.990 > 5 6 Na 0.68956462383497 0.01589450316371 0.78326964260733 22.990 > 6 7 Na 0.18956462383497 0.48410549683629 0.21673035739267 22.990 > 7 8 Na 0.31043537616503 0.01589450316371 0.71673035739267 22.990 > 8 *9 Na 0.02983042934779 0.68086933171435 0.93945040778684 22.990 > 9 10 Na 0.47016957065221 0.81913066828565 0.43945040778684 22.990 > 10 11 Na 0.97016957065221 0.68086933171435 0.56054959221316 22.990 > 11 12 Na 0.52983042934779 0.81913066828565 0.06054959221316 22.990 > 12 13 Na 0.97016957065221 0.31913066828565 0.06054959221316 22.990 > 13 14 Na 0.52983042934779 0.18086933171435 0.56054959221316 22.990 > 14 15 Na 0.02983042934779 0.31913066828565 0.43945040778684 22.990 > 15 16 Na 0.47016957065221 0.18086933171435 0.93945040778684 22.990 > 16 *17 Na 0.38650019673308 0.67264864378909 0.75790392407346 22.990 > 17 18 Na 0.11349980326692 0.82735135621091 0.25790392407346 22.990 > 18 19 Na 0.61349980326692 0.67264864378909 0.74209607592654 22.990 > 19 20 Na 0.88650019673308 0.82735135621091 0.24209607592654 22.990 > 20 21 Na 0.61349980326692 0.32735135621091 0.24209607592654 22.990 > 21 22 Na 0.88650019673308 0.17264864378909 0.74209607592654 22.990 > 22 23 Na 0.38650019673308 0.32735135621091 0.25790392407346 22.990 > 23 24 Na 0.11349980326692 0.17264864378909 0.75790392407346 22.990 > 24 *25 Te 0.50000000000000 0.92848517995175 0.75000000000000 127.600 > 25 26 Te 0.00000000000000 0.57151482004825 0.25000000000000 127.600 > 26 27 Te 0.50000000000000 0.07151482004825 0.25000000000000 127.600 > 27 28 Te 0.00000000000000 0.42848517995175 0.75000000000000 127.600 > 28 *29 Te 0.74512246686327 0.24805676927466 0.51391651803258 127.600 > 29 30 Te 0.75487753313673 0.25194323072535 0.01391651803258 127.600 > 30 31 Te 0.25487753313673 0.24805676927466 0.98608348196742 127.600 > 31 32 Te 0.24512246686327 0.25194323072535 0.48608348196742 127.600 > 32 33 Te 0.25487753313673 0.75194323072534 0.48608348196742 127.600 > 33 34 Te 0.24512246686327 0.74805676927466 0.98608348196742 127.600 > 34 35 Te 0.74512246686327 0.75194323072534 0.01391651803258 127.600 > 35 36 Te 0.75487753313673 0.74805676927466 0.51391651803258 127.600 > 36 *37 Te 0.86632344452024 0.13921649539251 0.30579896145368 127.600 > 37 38 Te 0.63367655547976 0.36078350460749 0.80579896145368 127.600 > 38 39 Te 0.13367655547976 0.13921649539251 0.19420103854632 127.600 > 39 40 Te 0.36632344452024 0.36078350460749 0.69420103854632 127.600 > 40 41 Te 0.13367655547976 0.86078350460749 0.69420103854632 127.600 > 41 42 Te 0.36632344452024 0.63921649539251 0.19420103854632 127.600 > 42 43 Te 0.86632344452024 0.86078350460749 0.80579896145368 127.600 > 43 44 Te 0.63367655547976 0.63921649539251 0.30579896145368 127.600 > 44 *45 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 45 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 46 47 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 47 48 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.712476890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.951609760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.000846500000005 Atomic positions (fractional): *1 Na 0.18956462383497 0.51589450316371 0.35836517869633 22.990 > 1 2 Na 0.18956462383497 0.51589450316371 0.85836517869633 22.990 > 1 3 Na 0.31043537616503 0.98410549683629 0.10836517869633 22.990 > 2 4 Na 0.31043537616503 0.98410549683629 0.60836517869633 22.990 > 2 5 Na 0.81043537616503 0.51589450316371 0.39163482130367 22.990 > 3 6 Na 0.81043537616503 0.51589450316371 0.89163482130367 22.990 > 3 7 Na 0.68956462383497 0.98410549683629 0.14163482130367 22.990 > 4 8 Na 0.68956462383497 0.98410549683629 0.64163482130367 22.990 > 4 9 Na 0.81043537616503 0.48410549683629 0.14163482130367 22.990 > 5 10 Na 0.81043537616503 0.48410549683629 0.64163482130367 22.990 > 5 11 Na 0.68956462383497 0.01589450316371 0.39163482130367 22.990 > 6 12 Na 0.68956462383497 0.01589450316371 0.89163482130367 22.990 > 6 13 Na 0.18956462383497 0.48410549683629 0.10836517869633 22.990 > 7 14 Na 0.18956462383497 0.48410549683629 0.60836517869633 22.990 > 7 15 Na 0.31043537616503 0.01589450316371 0.35836517869633 22.990 > 8 16 Na 0.31043537616503 0.01589450316371 0.85836517869633 22.990 > 8 *17 Na 0.02983042934779 0.68086933171435 0.46972520389342 22.990 > 9 18 Na 0.02983042934779 0.68086933171435 0.96972520389342 22.990 > 9 19 Na 0.47016957065221 0.81913066828565 0.21972520389342 22.990 > 10 20 Na 0.47016957065221 0.81913066828565 0.71972520389342 22.990 > 10 21 Na 0.97016957065221 0.68086933171435 0.28027479610658 22.990 > 11 22 Na 0.97016957065221 0.68086933171435 0.78027479610658 22.990 > 11 23 Na 0.52983042934779 0.81913066828565 0.03027479610658 22.990 > 12 24 Na 0.52983042934779 0.81913066828565 0.53027479610658 22.990 > 12 25 Na 0.97016957065221 0.31913066828565 0.03027479610658 22.990 > 13 26 Na 0.97016957065221 0.31913066828565 0.53027479610658 22.990 > 13 27 Na 0.52983042934779 0.18086933171435 0.28027479610658 22.990 > 14 28 Na 0.52983042934779 0.18086933171435 0.78027479610658 22.990 > 14 29 Na 0.02983042934779 0.31913066828565 0.21972520389342 22.990 > 15 30 Na 0.02983042934779 0.31913066828565 0.71972520389342 22.990 > 15 31 Na 0.47016957065221 0.18086933171435 0.46972520389342 22.990 > 16 32 Na 0.47016957065221 0.18086933171435 0.96972520389342 22.990 > 16 *33 Na 0.38650019673308 0.67264864378909 0.37895196203673 22.990 > 17 34 Na 0.38650019673308 0.67264864378909 0.87895196203673 22.990 > 17 35 Na 0.11349980326692 0.82735135621091 0.12895196203673 22.990 > 18 36 Na 0.11349980326692 0.82735135621091 0.62895196203673 22.990 > 18 37 Na 0.61349980326692 0.67264864378909 0.37104803796327 22.990 > 19 38 Na 0.61349980326692 0.67264864378909 0.87104803796327 22.990 > 19 39 Na 0.88650019673308 0.82735135621091 0.12104803796327 22.990 > 20 40 Na 0.88650019673308 0.82735135621091 0.62104803796327 22.990 > 20 41 Na 0.61349980326692 0.32735135621091 0.12104803796327 22.990 > 21 42 Na 0.61349980326692 0.32735135621091 0.62104803796327 22.990 > 21 43 Na 0.88650019673308 0.17264864378909 0.37104803796327 22.990 > 22 44 Na 0.88650019673308 0.17264864378909 0.87104803796327 22.990 > 22 45 Na 0.38650019673308 0.32735135621091 0.12895196203673 22.990 > 23 46 Na 0.38650019673308 0.32735135621091 0.62895196203673 22.990 > 23 47 Na 0.11349980326692 0.17264864378909 0.37895196203673 22.990 > 24 48 Na 0.11349980326692 0.17264864378909 0.87895196203673 22.990 > 24 *49 Te 0.50000000000000 0.92848517995175 0.37500000000000 127.600 > 25 50 Te 0.50000000000000 0.92848517995175 0.87500000000000 127.600 > 25 51 Te 0.00000000000000 0.57151482004825 0.12500000000000 127.600 > 26 52 Te 0.00000000000000 0.57151482004825 0.62500000000000 127.600 > 26 53 Te 0.50000000000000 0.07151482004825 0.12500000000000 127.600 > 27 54 Te 0.50000000000000 0.07151482004825 0.62500000000000 127.600 > 27 55 Te 0.00000000000000 0.42848517995175 0.37500000000000 127.600 > 28 56 Te 0.00000000000000 0.42848517995175 0.87500000000000 127.600 > 28 *57 Te 0.74512246686327 0.24805676927466 0.25695825901629 127.600 > 29 58 Te 0.74512246686327 0.24805676927466 0.75695825901629 127.600 > 29 59 Te 0.75487753313673 0.25194323072535 0.00695825901629 127.600 > 30 60 Te 0.75487753313673 0.25194323072535 0.50695825901629 127.600 > 30 61 Te 0.25487753313673 0.24805676927466 0.49304174098371 127.600 > 31 62 Te 0.25487753313673 0.24805676927466 0.99304174098371 127.600 > 31 63 Te 0.24512246686327 0.25194323072535 0.24304174098371 127.600 > 32 64 Te 0.24512246686327 0.25194323072535 0.74304174098371 127.600 > 32 65 Te 0.25487753313673 0.75194323072534 0.24304174098371 127.600 > 33 66 Te 0.25487753313673 0.75194323072534 0.74304174098371 127.600 > 33 67 Te 0.24512246686327 0.74805676927466 0.49304174098371 127.600 > 34 68 Te 0.24512246686327 0.74805676927466 0.99304174098371 127.600 > 34 69 Te 0.74512246686327 0.75194323072534 0.00695825901629 127.600 > 35 70 Te 0.74512246686327 0.75194323072534 0.50695825901629 127.600 > 35 71 Te 0.75487753313673 0.74805676927466 0.25695825901629 127.600 > 36 72 Te 0.75487753313673 0.74805676927466 0.75695825901629 127.600 > 36 *73 Te 0.86632344452024 0.13921649539251 0.15289948072684 127.600 > 37 74 Te 0.86632344452024 0.13921649539251 0.65289948072684 127.600 > 37 75 Te 0.63367655547976 0.36078350460749 0.40289948072684 127.600 > 38 76 Te 0.63367655547976 0.36078350460749 0.90289948072684 127.600 > 38 77 Te 0.13367655547976 0.13921649539251 0.09710051927316 127.600 > 39 78 Te 0.13367655547976 0.13921649539251 0.59710051927316 127.600 > 39 79 Te 0.36632344452024 0.36078350460749 0.34710051927316 127.600 > 40 80 Te 0.36632344452024 0.36078350460749 0.84710051927316 127.600 > 40 81 Te 0.13367655547976 0.86078350460749 0.34710051927316 127.600 > 41 82 Te 0.13367655547976 0.86078350460749 0.84710051927316 127.600 > 41 83 Te 0.36632344452024 0.63921649539251 0.09710051927316 127.600 > 42 84 Te 0.36632344452024 0.63921649539251 0.59710051927316 127.600 > 42 85 Te 0.86632344452024 0.86078350460749 0.40289948072684 127.600 > 43 86 Te 0.86632344452024 0.86078350460749 0.90289948072684 127.600 > 43 87 Te 0.63367655547976 0.63921649539251 0.15289948072684 127.600 > 44 88 Te 0.63367655547976 0.63921649539251 0.65289948072684 127.600 > 44 *89 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 45 90 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 45 91 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 46 92 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 46 93 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 47 94 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 47 95 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 48 96 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 28.4090699 0.0000000 0.0000000 0.0000000 14.8803781 0.0000000 0.0000000 0.0000000 26.2476395 -------------------------- Born effective charges -------------------------- 1 Na 1.3281705 -0.2001985 -0.0360437 0.0134481 1.4442959 -0.0958476 -0.2555344 -0.2160261 1.1883161 2 Na 1.3281705 -0.2001985 0.0360437 0.0134481 1.4442959 0.0958476 0.2555344 0.2160261 1.1883161 3 Na 1.3281705 0.2001985 -0.0360437 -0.0134481 1.4442959 0.0958476 -0.2555344 0.2160261 1.1883161 4 Na 1.3281705 0.2001985 0.0360437 -0.0134481 1.4442959 -0.0958476 0.2555344 -0.2160261 1.1883161 5 Na 1.3281705 -0.2001985 -0.0360437 0.0134481 1.4442959 -0.0958476 -0.2555344 -0.2160261 1.1883161 6 Na 1.3281705 -0.2001985 0.0360437 0.0134481 1.4442959 0.0958476 0.2555344 0.2160261 1.1883161 7 Na 1.3281705 0.2001985 -0.0360437 -0.0134481 1.4442959 0.0958476 -0.2555344 0.2160261 1.1883161 8 Na 1.3281705 0.2001985 0.0360437 -0.0134481 1.4442959 -0.0958476 0.2555344 -0.2160261 1.1883161 9 Na 1.2059187 0.0710643 0.0233934 -0.0054077 1.2564138 -0.0870324 -0.5339016 -0.0608675 1.2829524 10 Na 1.2059187 0.0710643 -0.0233934 -0.0054077 1.2564138 0.0870324 0.5339016 0.0608675 1.2829524 11 Na 1.2059187 -0.0710643 0.0233934 0.0054077 1.2564138 0.0870324 -0.5339016 0.0608675 1.2829524 12 Na 1.2059187 -0.0710643 -0.0233934 0.0054077 1.2564138 -0.0870324 0.5339016 -0.0608675 1.2829524 13 Na 1.2059187 0.0710643 0.0233934 -0.0054077 1.2564138 -0.0870324 -0.5339016 -0.0608675 1.2829524 14 Na 1.2059187 0.0710643 -0.0233934 -0.0054077 1.2564138 0.0870324 0.5339016 0.0608675 1.2829524 15 Na 1.2059187 -0.0710643 0.0233934 0.0054077 1.2564138 0.0870324 -0.5339016 0.0608675 1.2829524 16 Na 1.2059187 -0.0710643 -0.0233934 0.0054077 1.2564138 -0.0870324 0.5339016 -0.0608675 1.2829524 17 Na 1.2254109 -0.0362772 0.0598572 -0.0644030 1.2080142 -0.0443411 0.2496479 0.1835669 1.3004894 18 Na 1.2254109 -0.0362772 -0.0598572 -0.0644030 1.2080142 0.0443411 -0.2496479 -0.1835669 1.3004894 19 Na 1.2254109 0.0362772 0.0598572 0.0644030 1.2080142 0.0443411 0.2496479 -0.1835669 1.3004894 20 Na 1.2254109 0.0362772 -0.0598572 0.0644030 1.2080142 -0.0443411 -0.2496479 0.1835669 1.3004894 21 Na 1.2254109 -0.0362772 0.0598572 -0.0644030 1.2080142 -0.0443411 0.2496479 0.1835669 1.3004894 22 Na 1.2254109 -0.0362772 -0.0598572 -0.0644030 1.2080142 0.0443411 -0.2496479 -0.1835669 1.3004894 23 Na 1.2254109 0.0362772 0.0598572 0.0644030 1.2080142 0.0443411 0.2496479 -0.1835669 1.3004894 24 Na 1.2254109 0.0362772 -0.0598572 0.0644030 1.2080142 -0.0443411 -0.2496479 0.1835669 1.3004894 25 Te -1.9291104 0.0000000 -0.1041100 0.0000000 -2.1796521 0.0000000 -0.5560353 0.0000000 -1.7817189 26 Te -1.9291104 0.0000000 0.1041100 0.0000000 -2.1796521 0.0000000 0.5560353 0.0000000 -1.7817189 27 Te -1.9291104 0.0000000 -0.1041100 0.0000000 -2.1796521 0.0000000 -0.5560353 0.0000000 -1.7817189 28 Te -1.9291104 0.0000000 0.1041100 0.0000000 -2.1796521 0.0000000 0.5560353 0.0000000 -1.7817189 29 Te -0.9084619 -0.4121998 -2.4346385 -0.2236266 -0.9779167 1.4881288 -1.5049588 0.7821432 0.2902934 30 Te -0.9084619 -0.4121998 2.4346385 -0.2236266 -0.9779167 -1.4881288 1.5049588 -0.7821432 0.2902934 31 Te -0.9084619 0.4121998 -2.4346385 0.2236266 -0.9779167 -1.4881288 -1.5049588 -0.7821432 0.2902934 32 Te -0.9084619 0.4121998 2.4346385 0.2236266 -0.9779167 1.4881288 1.5049588 0.7821432 0.2902934 33 Te -0.9084619 -0.4121998 -2.4346385 -0.2236266 -0.9779167 1.4881288 -1.5049588 0.7821432 0.2902934 34 Te -0.9084619 -0.4121998 2.4346385 -0.2236266 -0.9779167 -1.4881288 1.5049588 -0.7821432 0.2902934 35 Te -0.9084619 0.4121998 -2.4346385 0.2236266 -0.9779167 -1.4881288 -1.5049588 -0.7821432 0.2902934 36 Te -0.9084619 0.4121998 2.4346385 0.2236266 -0.9779167 1.4881288 1.5049588 0.7821432 0.2902934 37 Te -3.3773410 1.6462184 -3.3750615 1.6854193 -2.0857663 2.3242808 -2.5216629 2.8217832 -1.7915804 38 Te -3.3773410 1.6462184 3.3750615 1.6854193 -2.0857663 -2.3242808 2.5216629 -2.8217832 -1.7915804 39 Te -3.3773410 -1.6462184 -3.3750615 -1.6854193 -2.0857663 -2.3242808 -2.5216629 -2.8217832 -1.7915804 40 Te -3.3773410 -1.6462184 3.3750615 -1.6854193 -2.0857663 2.3242808 2.5216629 2.8217832 -1.7915804 41 Te -3.3773410 1.6462184 -3.3750615 1.6854193 -2.0857663 2.3242808 -2.5216629 2.8217832 -1.7915804 42 Te -3.3773410 1.6462184 3.3750615 1.6854193 -2.0857663 -2.3242808 2.5216629 -2.8217832 -1.7915804 43 Te -3.3773410 -1.6462184 -3.3750615 -1.6854193 -2.0857663 -2.3242808 -2.5216629 -2.8217832 -1.7915804 44 Te -3.3773410 -1.6462184 3.3750615 -1.6854193 -2.0857663 2.3242808 2.5216629 2.8217832 -1.7915804 45 Te 2.9817159 -5.4702562 -7.0055068 -5.0902937 0.4895704 0.8372968 -5.9338558 1.2418756 -2.7592230 46 Te 2.9817159 -5.4702562 7.0055068 -5.0902937 0.4895704 -0.8372968 5.9338558 -1.2418756 -2.7592230 47 Te 2.9817159 5.4702562 -7.0055068 5.0902937 0.4895704 -0.8372968 -5.9338558 -1.2418756 -2.7592230 48 Te 2.9817159 5.4702562 7.0055068 5.0902937 0.4895704 0.8372968 5.9338558 1.2418756 -2.7592230 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2710 Number of blocks in projector: 2710 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: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 236 eigenvectors found. (2) Block: 500 / 580 (2) 238 eigenvectors found. (2) Block: 580 / 580 (2) 69 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 64 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 64 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 326 Use standard eigh solver. Tree of FC basis block matrices: - (2710, 2651), data: False |-- (326, 319), data: True |-- (326, 319), data: True |-- (326, 319), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 22), data: (576, 34) @ (34, 22) |-- (76, 64), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 23), data: (576, 35) @ (35, 23) |-- (76, 64), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (580, 566), data: False |-- (580, 566), data: False |-- (580, 23), data: (580, 37) @ (37, 23) |-- (80, 69), data: True |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 1.172 Solver_block: 200 / 720 - Time: 0.719 Solver_block: 300 / 720 - Time: 0.766 Solver_block: 400 / 720 - Time: 0.810 Solver_block: 500 / 720 - Time: 0.811 Solver_block: 600 / 720 - Time: 0.693 Solver_block: 700 / 720 - Time: 0.625 Solver_block: 720 / 720 - Time: 0.349 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.292 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2710 Number of blocks in projector: 2710 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: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 236 eigenvectors found. (2) Block: 500 / 580 (2) 238 eigenvectors found. (2) Block: 580 / 580 (2) 69 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 64 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 64 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 326 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 326 Use standard eigh solver. Tree of FC basis block matrices: - (2710, 2651), data: False |-- (326, 319), data: True |-- (326, 319), data: True |-- (326, 319), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 22), data: (576, 34) @ (34, 22) |-- (76, 64), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 23), data: (576, 35) @ (35, 23) |-- (76, 64), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (580, 566), data: False |-- (580, 566), data: False |-- (580, 23), data: (580, 37) @ (37, 23) |-- (80, 69), data: True |-- (250, 238), data: True |-- (250, 236), 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 07:07:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:07:37]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.712476890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.951609760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.000423250000003 Atomic positions (fractional): 1 Na 0.18956462383497 0.51589450316371 0.71673035739267 22.990 2 Na 0.31043537616503 0.98410549683629 0.21673035739267 22.990 3 Na 0.81043537616503 0.51589450316371 0.78326964260733 22.990 4 Na 0.68956462383497 0.98410549683629 0.28326964260733 22.990 5 Na 0.81043537616503 0.48410549683629 0.28326964260733 22.990 6 Na 0.68956462383497 0.01589450316371 0.78326964260733 22.990 7 Na 0.18956462383497 0.48410549683629 0.21673035739267 22.990 8 Na 0.31043537616503 0.01589450316371 0.71673035739267 22.990 9 Na 0.02983042934779 0.68086933171435 0.93945040778684 22.990 10 Na 0.47016957065221 0.81913066828565 0.43945040778684 22.990 11 Na 0.97016957065221 0.68086933171435 0.56054959221316 22.990 12 Na 0.52983042934779 0.81913066828565 0.06054959221316 22.990 13 Na 0.97016957065221 0.31913066828565 0.06054959221316 22.990 14 Na 0.52983042934779 0.18086933171435 0.56054959221316 22.990 15 Na 0.02983042934779 0.31913066828565 0.43945040778684 22.990 16 Na 0.47016957065221 0.18086933171435 0.93945040778684 22.990 17 Na 0.38650019673308 0.67264864378909 0.75790392407346 22.990 18 Na 0.11349980326692 0.82735135621091 0.25790392407346 22.990 19 Na 0.61349980326692 0.67264864378909 0.74209607592654 22.990 20 Na 0.88650019673308 0.82735135621091 0.24209607592654 22.990 21 Na 0.61349980326692 0.32735135621091 0.24209607592654 22.990 22 Na 0.88650019673308 0.17264864378909 0.74209607592654 22.990 23 Na 0.38650019673308 0.32735135621091 0.25790392407346 22.990 24 Na 0.11349980326692 0.17264864378909 0.75790392407346 22.990 25 Te 0.50000000000000 0.92848517995175 0.75000000000000 127.600 26 Te 0.00000000000000 0.57151482004825 0.25000000000000 127.600 27 Te 0.50000000000000 0.07151482004825 0.25000000000000 127.600 28 Te 0.00000000000000 0.42848517995175 0.75000000000000 127.600 29 Te 0.74512246686327 0.24805676927466 0.51391651803258 127.600 30 Te 0.75487753313673 0.25194323072535 0.01391651803258 127.600 31 Te 0.25487753313673 0.24805676927466 0.98608348196742 127.600 32 Te 0.24512246686327 0.25194323072535 0.48608348196742 127.600 33 Te 0.25487753313673 0.75194323072534 0.48608348196742 127.600 34 Te 0.24512246686327 0.74805676927466 0.98608348196742 127.600 35 Te 0.74512246686327 0.75194323072534 0.01391651803258 127.600 36 Te 0.75487753313673 0.74805676927466 0.51391651803258 127.600 37 Te 0.86632344452024 0.13921649539251 0.30579896145368 127.600 38 Te 0.63367655547976 0.36078350460749 0.80579896145368 127.600 39 Te 0.13367655547976 0.13921649539251 0.19420103854632 127.600 40 Te 0.36632344452024 0.36078350460749 0.69420103854632 127.600 41 Te 0.13367655547976 0.86078350460749 0.69420103854632 127.600 42 Te 0.36632344452024 0.63921649539251 0.19420103854632 127.600 43 Te 0.86632344452024 0.86078350460749 0.80579896145368 127.600 44 Te 0.63367655547976 0.63921649539251 0.30579896145368 127.600 45 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 47 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 48 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.712476890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.951609760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.000846500000005 Atomic positions (fractional): 1 Na 0.18956462383497 0.51589450316371 0.35836517869633 22.990 > 1 2 Na 0.18956462383497 0.51589450316371 0.85836517869633 22.990 > 1 3 Na 0.31043537616503 0.98410549683629 0.10836517869633 22.990 > 3 4 Na 0.31043537616503 0.98410549683629 0.60836517869633 22.990 > 3 5 Na 0.81043537616503 0.51589450316371 0.39163482130367 22.990 > 5 6 Na 0.81043537616503 0.51589450316371 0.89163482130367 22.990 > 5 7 Na 0.68956462383497 0.98410549683629 0.14163482130367 22.990 > 7 8 Na 0.68956462383497 0.98410549683629 0.64163482130367 22.990 > 7 9 Na 0.81043537616503 0.48410549683629 0.14163482130367 22.990 > 9 10 Na 0.81043537616503 0.48410549683629 0.64163482130367 22.990 > 9 11 Na 0.68956462383497 0.01589450316371 0.39163482130367 22.990 > 11 12 Na 0.68956462383497 0.01589450316371 0.89163482130367 22.990 > 11 13 Na 0.18956462383497 0.48410549683629 0.10836517869633 22.990 > 13 14 Na 0.18956462383497 0.48410549683629 0.60836517869633 22.990 > 13 15 Na 0.31043537616503 0.01589450316371 0.35836517869633 22.990 > 15 16 Na 0.31043537616503 0.01589450316371 0.85836517869633 22.990 > 15 17 Na 0.02983042934779 0.68086933171435 0.46972520389342 22.990 > 17 18 Na 0.02983042934779 0.68086933171435 0.96972520389342 22.990 > 17 19 Na 0.47016957065221 0.81913066828565 0.21972520389342 22.990 > 19 20 Na 0.47016957065221 0.81913066828565 0.71972520389342 22.990 > 19 21 Na 0.97016957065221 0.68086933171435 0.28027479610658 22.990 > 21 22 Na 0.97016957065221 0.68086933171435 0.78027479610658 22.990 > 21 23 Na 0.52983042934779 0.81913066828565 0.03027479610658 22.990 > 23 24 Na 0.52983042934779 0.81913066828565 0.53027479610658 22.990 > 23 25 Na 0.97016957065221 0.31913066828565 0.03027479610658 22.990 > 25 26 Na 0.97016957065221 0.31913066828565 0.53027479610658 22.990 > 25 27 Na 0.52983042934779 0.18086933171435 0.28027479610658 22.990 > 27 28 Na 0.52983042934779 0.18086933171435 0.78027479610658 22.990 > 27 29 Na 0.02983042934779 0.31913066828565 0.21972520389342 22.990 > 29 30 Na 0.02983042934779 0.31913066828565 0.71972520389342 22.990 > 29 31 Na 0.47016957065221 0.18086933171435 0.46972520389342 22.990 > 31 32 Na 0.47016957065221 0.18086933171435 0.96972520389342 22.990 > 31 33 Na 0.38650019673308 0.67264864378909 0.37895196203673 22.990 > 33 34 Na 0.38650019673308 0.67264864378909 0.87895196203673 22.990 > 33 35 Na 0.11349980326692 0.82735135621091 0.12895196203673 22.990 > 35 36 Na 0.11349980326692 0.82735135621091 0.62895196203673 22.990 > 35 37 Na 0.61349980326692 0.67264864378909 0.37104803796327 22.990 > 37 38 Na 0.61349980326692 0.67264864378909 0.87104803796327 22.990 > 37 39 Na 0.88650019673308 0.82735135621091 0.12104803796327 22.990 > 39 40 Na 0.88650019673308 0.82735135621091 0.62104803796327 22.990 > 39 41 Na 0.61349980326692 0.32735135621091 0.12104803796327 22.990 > 41 42 Na 0.61349980326692 0.32735135621091 0.62104803796327 22.990 > 41 43 Na 0.88650019673308 0.17264864378909 0.37104803796327 22.990 > 43 44 Na 0.88650019673308 0.17264864378909 0.87104803796327 22.990 > 43 45 Na 0.38650019673308 0.32735135621091 0.12895196203673 22.990 > 45 46 Na 0.38650019673308 0.32735135621091 0.62895196203673 22.990 > 45 47 Na 0.11349980326692 0.17264864378909 0.37895196203673 22.990 > 47 48 Na 0.11349980326692 0.17264864378909 0.87895196203673 22.990 > 47 49 Te 0.50000000000000 0.92848517995175 0.37500000000000 127.600 > 49 50 Te 0.50000000000000 0.92848517995175 0.87500000000000 127.600 > 49 51 Te 0.00000000000000 0.57151482004825 0.12500000000000 127.600 > 51 52 Te 0.00000000000000 0.57151482004825 0.62500000000000 127.600 > 51 53 Te 0.50000000000000 0.07151482004825 0.12500000000000 127.600 > 53 54 Te 0.50000000000000 0.07151482004825 0.62500000000000 127.600 > 53 55 Te 0.00000000000000 0.42848517995175 0.37500000000000 127.600 > 55 56 Te 0.00000000000000 0.42848517995175 0.87500000000000 127.600 > 55 57 Te 0.74512246686327 0.24805676927466 0.25695825901629 127.600 > 57 58 Te 0.74512246686327 0.24805676927466 0.75695825901629 127.600 > 57 59 Te 0.75487753313673 0.25194323072535 0.00695825901629 127.600 > 59 60 Te 0.75487753313673 0.25194323072535 0.50695825901629 127.600 > 59 61 Te 0.25487753313673 0.24805676927466 0.49304174098371 127.600 > 61 62 Te 0.25487753313673 0.24805676927466 0.99304174098371 127.600 > 61 63 Te 0.24512246686327 0.25194323072535 0.24304174098371 127.600 > 63 64 Te 0.24512246686327 0.25194323072535 0.74304174098371 127.600 > 63 65 Te 0.25487753313673 0.75194323072534 0.24304174098371 127.600 > 65 66 Te 0.25487753313673 0.75194323072534 0.74304174098371 127.600 > 65 67 Te 0.24512246686327 0.74805676927466 0.49304174098371 127.600 > 67 68 Te 0.24512246686327 0.74805676927466 0.99304174098371 127.600 > 67 69 Te 0.74512246686327 0.75194323072534 0.00695825901629 127.600 > 69 70 Te 0.74512246686327 0.75194323072534 0.50695825901629 127.600 > 69 71 Te 0.75487753313673 0.74805676927466 0.25695825901629 127.600 > 71 72 Te 0.75487753313673 0.74805676927466 0.75695825901629 127.600 > 71 73 Te 0.86632344452024 0.13921649539251 0.15289948072684 127.600 > 73 74 Te 0.86632344452024 0.13921649539251 0.65289948072684 127.600 > 73 75 Te 0.63367655547976 0.36078350460749 0.40289948072684 127.600 > 75 76 Te 0.63367655547976 0.36078350460749 0.90289948072684 127.600 > 75 77 Te 0.13367655547976 0.13921649539251 0.09710051927316 127.600 > 77 78 Te 0.13367655547976 0.13921649539251 0.59710051927316 127.600 > 77 79 Te 0.36632344452024 0.36078350460749 0.34710051927316 127.600 > 79 80 Te 0.36632344452024 0.36078350460749 0.84710051927316 127.600 > 79 81 Te 0.13367655547976 0.86078350460749 0.34710051927316 127.600 > 81 82 Te 0.13367655547976 0.86078350460749 0.84710051927316 127.600 > 81 83 Te 0.36632344452024 0.63921649539251 0.09710051927316 127.600 > 83 84 Te 0.36632344452024 0.63921649539251 0.59710051927316 127.600 > 83 85 Te 0.86632344452024 0.86078350460749 0.40289948072684 127.600 > 85 86 Te 0.86632344452024 0.86078350460749 0.90289948072684 127.600 > 85 87 Te 0.63367655547976 0.63921649539251 0.15289948072684 127.600 > 87 88 Te 0.63367655547976 0.63921649539251 0.65289948072684 127.600 > 87 89 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 89 90 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 89 91 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 91 92 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 91 93 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 93 94 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 93 95 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 95 96 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 28.4090699 0.0000000 0.0000000 0.0000000 14.8803781 0.0000000 0.0000000 0.0000000 26.2476395 -------------------------- Born effective charges -------------------------- 1 Na 1.3281705 -0.2001985 -0.0360437 0.0134481 1.4442959 -0.0958476 -0.2555344 -0.2160261 1.1883161 2 Na 1.3281705 -0.2001985 0.0360437 0.0134481 1.4442959 0.0958476 0.2555344 0.2160261 1.1883161 3 Na 1.3281705 0.2001985 -0.0360437 -0.0134481 1.4442959 0.0958476 -0.2555344 0.2160261 1.1883161 4 Na 1.3281705 0.2001985 0.0360437 -0.0134481 1.4442959 -0.0958476 0.2555344 -0.2160261 1.1883161 5 Na 1.3281705 -0.2001985 -0.0360437 0.0134481 1.4442959 -0.0958476 -0.2555344 -0.2160261 1.1883161 6 Na 1.3281705 -0.2001985 0.0360437 0.0134481 1.4442959 0.0958476 0.2555344 0.2160261 1.1883161 7 Na 1.3281705 0.2001985 -0.0360437 -0.0134481 1.4442959 0.0958476 -0.2555344 0.2160261 1.1883161 8 Na 1.3281705 0.2001985 0.0360437 -0.0134481 1.4442959 -0.0958476 0.2555344 -0.2160261 1.1883161 9 Na 1.2059187 0.0710643 0.0233934 -0.0054077 1.2564138 -0.0870324 -0.5339016 -0.0608675 1.2829524 10 Na 1.2059187 0.0710643 -0.0233934 -0.0054077 1.2564138 0.0870324 0.5339016 0.0608675 1.2829524 11 Na 1.2059187 -0.0710643 0.0233934 0.0054077 1.2564138 0.0870324 -0.5339016 0.0608675 1.2829524 12 Na 1.2059187 -0.0710643 -0.0233934 0.0054077 1.2564138 -0.0870324 0.5339016 -0.0608675 1.2829524 13 Na 1.2059187 0.0710643 0.0233934 -0.0054077 1.2564138 -0.0870324 -0.5339016 -0.0608675 1.2829524 14 Na 1.2059187 0.0710643 -0.0233934 -0.0054077 1.2564138 0.0870324 0.5339016 0.0608675 1.2829524 15 Na 1.2059187 -0.0710643 0.0233934 0.0054077 1.2564138 0.0870324 -0.5339016 0.0608675 1.2829524 16 Na 1.2059187 -0.0710643 -0.0233934 0.0054077 1.2564138 -0.0870324 0.5339016 -0.0608675 1.2829524 17 Na 1.2254109 -0.0362772 0.0598572 -0.0644030 1.2080142 -0.0443411 0.2496479 0.1835669 1.3004894 18 Na 1.2254109 -0.0362772 -0.0598572 -0.0644030 1.2080142 0.0443411 -0.2496479 -0.1835669 1.3004894 19 Na 1.2254109 0.0362772 0.0598572 0.0644030 1.2080142 0.0443411 0.2496479 -0.1835669 1.3004894 20 Na 1.2254109 0.0362772 -0.0598572 0.0644030 1.2080142 -0.0443411 -0.2496479 0.1835669 1.3004894 21 Na 1.2254109 -0.0362772 0.0598572 -0.0644030 1.2080142 -0.0443411 0.2496479 0.1835669 1.3004894 22 Na 1.2254109 -0.0362772 -0.0598572 -0.0644030 1.2080142 0.0443411 -0.2496479 -0.1835669 1.3004894 23 Na 1.2254109 0.0362772 0.0598572 0.0644030 1.2080142 0.0443411 0.2496479 -0.1835669 1.3004894 24 Na 1.2254109 0.0362772 -0.0598572 0.0644030 1.2080142 -0.0443411 -0.2496479 0.1835669 1.3004894 25 Te -1.9291104 0.0000000 -0.1041100 0.0000000 -2.1796521 0.0000000 -0.5560353 0.0000000 -1.7817189 26 Te -1.9291104 0.0000000 0.1041100 0.0000000 -2.1796521 0.0000000 0.5560353 0.0000000 -1.7817189 27 Te -1.9291104 0.0000000 -0.1041100 0.0000000 -2.1796521 0.0000000 -0.5560353 0.0000000 -1.7817189 28 Te -1.9291104 0.0000000 0.1041100 0.0000000 -2.1796521 0.0000000 0.5560353 0.0000000 -1.7817189 29 Te -0.9084619 -0.4121998 -2.4346385 -0.2236266 -0.9779167 1.4881288 -1.5049588 0.7821432 0.2902934 30 Te -0.9084619 -0.4121998 2.4346385 -0.2236266 -0.9779167 -1.4881288 1.5049588 -0.7821432 0.2902934 31 Te -0.9084619 0.4121998 -2.4346385 0.2236266 -0.9779167 -1.4881288 -1.5049588 -0.7821432 0.2902934 32 Te -0.9084619 0.4121998 2.4346385 0.2236266 -0.9779167 1.4881288 1.5049588 0.7821432 0.2902934 33 Te -0.9084619 -0.4121998 -2.4346385 -0.2236266 -0.9779167 1.4881288 -1.5049588 0.7821432 0.2902934 34 Te -0.9084619 -0.4121998 2.4346385 -0.2236266 -0.9779167 -1.4881288 1.5049588 -0.7821432 0.2902934 35 Te -0.9084619 0.4121998 -2.4346385 0.2236266 -0.9779167 -1.4881288 -1.5049588 -0.7821432 0.2902934 36 Te -0.9084619 0.4121998 2.4346385 0.2236266 -0.9779167 1.4881288 1.5049588 0.7821432 0.2902934 37 Te -3.3773410 1.6462184 -3.3750615 1.6854193 -2.0857663 2.3242808 -2.5216629 2.8217832 -1.7915804 38 Te -3.3773410 1.6462184 3.3750615 1.6854193 -2.0857663 -2.3242808 2.5216629 -2.8217832 -1.7915804 39 Te -3.3773410 -1.6462184 -3.3750615 -1.6854193 -2.0857663 -2.3242808 -2.5216629 -2.8217832 -1.7915804 40 Te -3.3773410 -1.6462184 3.3750615 -1.6854193 -2.0857663 2.3242808 2.5216629 2.8217832 -1.7915804 41 Te -3.3773410 1.6462184 -3.3750615 1.6854193 -2.0857663 2.3242808 -2.5216629 2.8217832 -1.7915804 42 Te -3.3773410 1.6462184 3.3750615 1.6854193 -2.0857663 -2.3242808 2.5216629 -2.8217832 -1.7915804 43 Te -3.3773410 -1.6462184 -3.3750615 -1.6854193 -2.0857663 -2.3242808 -2.5216629 -2.8217832 -1.7915804 44 Te -3.3773410 -1.6462184 3.3750615 -1.6854193 -2.0857663 2.3242808 2.5216629 2.8217832 -1.7915804 45 Te 2.9817159 -5.4702562 -7.0055068 -5.0902937 0.4895704 0.8372968 -5.9338558 1.2418756 -2.7592230 46 Te 2.9817159 -5.4702562 7.0055068 -5.0902937 0.4895704 -0.8372968 5.9338558 -1.2418756 -2.7592230 47 Te 2.9817159 5.4702562 -7.0055068 5.0902937 0.4895704 -0.8372968 -5.9338558 -1.2418756 -2.7592230 48 Te 2.9817159 5.4702562 7.0055068 5.0902937 0.4895704 0.8372968 5.9338558 1.2418756 -2.7592230 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:08:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:08:05]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.712476890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.951609760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.000423250000003 Atomic positions (fractional): 1 Na 0.18956462383497 0.51589450316371 0.71673035739267 22.990 2 Na 0.31043537616503 0.98410549683629 0.21673035739267 22.990 3 Na 0.81043537616503 0.51589450316371 0.78326964260733 22.990 4 Na 0.68956462383497 0.98410549683629 0.28326964260733 22.990 5 Na 0.81043537616503 0.48410549683629 0.28326964260733 22.990 6 Na 0.68956462383497 0.01589450316371 0.78326964260733 22.990 7 Na 0.18956462383497 0.48410549683629 0.21673035739267 22.990 8 Na 0.31043537616503 0.01589450316371 0.71673035739267 22.990 9 Na 0.02983042934779 0.68086933171435 0.93945040778684 22.990 10 Na 0.47016957065221 0.81913066828565 0.43945040778684 22.990 11 Na 0.97016957065221 0.68086933171435 0.56054959221316 22.990 12 Na 0.52983042934779 0.81913066828565 0.06054959221316 22.990 13 Na 0.97016957065221 0.31913066828565 0.06054959221316 22.990 14 Na 0.52983042934779 0.18086933171435 0.56054959221316 22.990 15 Na 0.02983042934779 0.31913066828565 0.43945040778684 22.990 16 Na 0.47016957065221 0.18086933171435 0.93945040778684 22.990 17 Na 0.38650019673308 0.67264864378909 0.75790392407346 22.990 18 Na 0.11349980326692 0.82735135621091 0.25790392407346 22.990 19 Na 0.61349980326692 0.67264864378909 0.74209607592654 22.990 20 Na 0.88650019673308 0.82735135621091 0.24209607592654 22.990 21 Na 0.61349980326692 0.32735135621091 0.24209607592654 22.990 22 Na 0.88650019673308 0.17264864378909 0.74209607592654 22.990 23 Na 0.38650019673308 0.32735135621091 0.25790392407346 22.990 24 Na 0.11349980326692 0.17264864378909 0.75790392407346 22.990 25 Te 0.50000000000000 0.92848517995175 0.75000000000000 127.600 26 Te 0.00000000000000 0.57151482004825 0.25000000000000 127.600 27 Te 0.50000000000000 0.07151482004825 0.25000000000000 127.600 28 Te 0.00000000000000 0.42848517995175 0.75000000000000 127.600 29 Te 0.74512246686327 0.24805676927466 0.51391651803258 127.600 30 Te 0.75487753313673 0.25194323072535 0.01391651803258 127.600 31 Te 0.25487753313673 0.24805676927466 0.98608348196742 127.600 32 Te 0.24512246686327 0.25194323072535 0.48608348196742 127.600 33 Te 0.25487753313673 0.75194323072534 0.48608348196742 127.600 34 Te 0.24512246686327 0.74805676927466 0.98608348196742 127.600 35 Te 0.74512246686327 0.75194323072534 0.01391651803258 127.600 36 Te 0.75487753313673 0.74805676927466 0.51391651803258 127.600 37 Te 0.86632344452024 0.13921649539251 0.30579896145368 127.600 38 Te 0.63367655547976 0.36078350460749 0.80579896145368 127.600 39 Te 0.13367655547976 0.13921649539251 0.19420103854632 127.600 40 Te 0.36632344452024 0.36078350460749 0.69420103854632 127.600 41 Te 0.13367655547976 0.86078350460749 0.69420103854632 127.600 42 Te 0.36632344452024 0.63921649539251 0.19420103854632 127.600 43 Te 0.86632344452024 0.86078350460749 0.80579896145368 127.600 44 Te 0.63367655547976 0.63921649539251 0.30579896145368 127.600 45 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 47 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 48 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.712476890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.951609760000002 0.000000000000000 c 0.000000000000000 0.000000000000000 18.000846500000005 Atomic positions (fractional): 1 Na 0.18956462383497 0.51589450316371 0.35836517869633 22.990 > 1 2 Na 0.18956462383497 0.51589450316371 0.85836517869633 22.990 > 1 3 Na 0.31043537616503 0.98410549683629 0.10836517869633 22.990 > 3 4 Na 0.31043537616503 0.98410549683629 0.60836517869633 22.990 > 3 5 Na 0.81043537616503 0.51589450316371 0.39163482130367 22.990 > 5 6 Na 0.81043537616503 0.51589450316371 0.89163482130367 22.990 > 5 7 Na 0.68956462383497 0.98410549683629 0.14163482130367 22.990 > 7 8 Na 0.68956462383497 0.98410549683629 0.64163482130367 22.990 > 7 9 Na 0.81043537616503 0.48410549683629 0.14163482130367 22.990 > 9 10 Na 0.81043537616503 0.48410549683629 0.64163482130367 22.990 > 9 11 Na 0.68956462383497 0.01589450316371 0.39163482130367 22.990 > 11 12 Na 0.68956462383497 0.01589450316371 0.89163482130367 22.990 > 11 13 Na 0.18956462383497 0.48410549683629 0.10836517869633 22.990 > 13 14 Na 0.18956462383497 0.48410549683629 0.60836517869633 22.990 > 13 15 Na 0.31043537616503 0.01589450316371 0.35836517869633 22.990 > 15 16 Na 0.31043537616503 0.01589450316371 0.85836517869633 22.990 > 15 17 Na 0.02983042934779 0.68086933171435 0.46972520389342 22.990 > 17 18 Na 0.02983042934779 0.68086933171435 0.96972520389342 22.990 > 17 19 Na 0.47016957065221 0.81913066828565 0.21972520389342 22.990 > 19 20 Na 0.47016957065221 0.81913066828565 0.71972520389342 22.990 > 19 21 Na 0.97016957065221 0.68086933171435 0.28027479610658 22.990 > 21 22 Na 0.97016957065221 0.68086933171435 0.78027479610658 22.990 > 21 23 Na 0.52983042934779 0.81913066828565 0.03027479610658 22.990 > 23 24 Na 0.52983042934779 0.81913066828565 0.53027479610658 22.990 > 23 25 Na 0.97016957065221 0.31913066828565 0.03027479610658 22.990 > 25 26 Na 0.97016957065221 0.31913066828565 0.53027479610658 22.990 > 25 27 Na 0.52983042934779 0.18086933171435 0.28027479610658 22.990 > 27 28 Na 0.52983042934779 0.18086933171435 0.78027479610658 22.990 > 27 29 Na 0.02983042934779 0.31913066828565 0.21972520389342 22.990 > 29 30 Na 0.02983042934779 0.31913066828565 0.71972520389342 22.990 > 29 31 Na 0.47016957065221 0.18086933171435 0.46972520389342 22.990 > 31 32 Na 0.47016957065221 0.18086933171435 0.96972520389342 22.990 > 31 33 Na 0.38650019673308 0.67264864378909 0.37895196203673 22.990 > 33 34 Na 0.38650019673308 0.67264864378909 0.87895196203673 22.990 > 33 35 Na 0.11349980326692 0.82735135621091 0.12895196203673 22.990 > 35 36 Na 0.11349980326692 0.82735135621091 0.62895196203673 22.990 > 35 37 Na 0.61349980326692 0.67264864378909 0.37104803796327 22.990 > 37 38 Na 0.61349980326692 0.67264864378909 0.87104803796327 22.990 > 37 39 Na 0.88650019673308 0.82735135621091 0.12104803796327 22.990 > 39 40 Na 0.88650019673308 0.82735135621091 0.62104803796327 22.990 > 39 41 Na 0.61349980326692 0.32735135621091 0.12104803796327 22.990 > 41 42 Na 0.61349980326692 0.32735135621091 0.62104803796327 22.990 > 41 43 Na 0.88650019673308 0.17264864378909 0.37104803796327 22.990 > 43 44 Na 0.88650019673308 0.17264864378909 0.87104803796327 22.990 > 43 45 Na 0.38650019673308 0.32735135621091 0.12895196203673 22.990 > 45 46 Na 0.38650019673308 0.32735135621091 0.62895196203673 22.990 > 45 47 Na 0.11349980326692 0.17264864378909 0.37895196203673 22.990 > 47 48 Na 0.11349980326692 0.17264864378909 0.87895196203673 22.990 > 47 49 Te 0.50000000000000 0.92848517995175 0.37500000000000 127.600 > 49 50 Te 0.50000000000000 0.92848517995175 0.87500000000000 127.600 > 49 51 Te 0.00000000000000 0.57151482004825 0.12500000000000 127.600 > 51 52 Te 0.00000000000000 0.57151482004825 0.62500000000000 127.600 > 51 53 Te 0.50000000000000 0.07151482004825 0.12500000000000 127.600 > 53 54 Te 0.50000000000000 0.07151482004825 0.62500000000000 127.600 > 53 55 Te 0.00000000000000 0.42848517995175 0.37500000000000 127.600 > 55 56 Te 0.00000000000000 0.42848517995175 0.87500000000000 127.600 > 55 57 Te 0.74512246686327 0.24805676927466 0.25695825901629 127.600 > 57 58 Te 0.74512246686327 0.24805676927466 0.75695825901629 127.600 > 57 59 Te 0.75487753313673 0.25194323072535 0.00695825901629 127.600 > 59 60 Te 0.75487753313673 0.25194323072535 0.50695825901629 127.600 > 59 61 Te 0.25487753313673 0.24805676927466 0.49304174098371 127.600 > 61 62 Te 0.25487753313673 0.24805676927466 0.99304174098371 127.600 > 61 63 Te 0.24512246686327 0.25194323072535 0.24304174098371 127.600 > 63 64 Te 0.24512246686327 0.25194323072535 0.74304174098371 127.600 > 63 65 Te 0.25487753313673 0.75194323072534 0.24304174098371 127.600 > 65 66 Te 0.25487753313673 0.75194323072534 0.74304174098371 127.600 > 65 67 Te 0.24512246686327 0.74805676927466 0.49304174098371 127.600 > 67 68 Te 0.24512246686327 0.74805676927466 0.99304174098371 127.600 > 67 69 Te 0.74512246686327 0.75194323072534 0.00695825901629 127.600 > 69 70 Te 0.74512246686327 0.75194323072534 0.50695825901629 127.600 > 69 71 Te 0.75487753313673 0.74805676927466 0.25695825901629 127.600 > 71 72 Te 0.75487753313673 0.74805676927466 0.75695825901629 127.600 > 71 73 Te 0.86632344452024 0.13921649539251 0.15289948072684 127.600 > 73 74 Te 0.86632344452024 0.13921649539251 0.65289948072684 127.600 > 73 75 Te 0.63367655547976 0.36078350460749 0.40289948072684 127.600 > 75 76 Te 0.63367655547976 0.36078350460749 0.90289948072684 127.600 > 75 77 Te 0.13367655547976 0.13921649539251 0.09710051927316 127.600 > 77 78 Te 0.13367655547976 0.13921649539251 0.59710051927316 127.600 > 77 79 Te 0.36632344452024 0.36078350460749 0.34710051927316 127.600 > 79 80 Te 0.36632344452024 0.36078350460749 0.84710051927316 127.600 > 79 81 Te 0.13367655547976 0.86078350460749 0.34710051927316 127.600 > 81 82 Te 0.13367655547976 0.86078350460749 0.84710051927316 127.600 > 81 83 Te 0.36632344452024 0.63921649539251 0.09710051927316 127.600 > 83 84 Te 0.36632344452024 0.63921649539251 0.59710051927316 127.600 > 83 85 Te 0.86632344452024 0.86078350460749 0.40289948072684 127.600 > 85 86 Te 0.86632344452024 0.86078350460749 0.90289948072684 127.600 > 85 87 Te 0.63367655547976 0.63921649539251 0.15289948072684 127.600 > 87 88 Te 0.63367655547976 0.63921649539251 0.65289948072684 127.600 > 87 89 Te 0.50000000000000 0.50000000000000 0.00000000000000 127.600 > 89 90 Te 0.50000000000000 0.50000000000000 0.50000000000000 127.600 > 89 91 Te 0.00000000000000 0.00000000000000 0.25000000000000 127.600 > 91 92 Te 0.00000000000000 0.00000000000000 0.75000000000000 127.600 > 91 93 Te 0.50000000000000 0.50000000000000 0.25000000000000 127.600 > 93 94 Te 0.50000000000000 0.50000000000000 0.75000000000000 127.600 > 93 95 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 95 96 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 28.4090699 0.0000000 0.0000000 0.0000000 14.8803781 0.0000000 0.0000000 0.0000000 26.2476395 -------------------------- Born effective charges -------------------------- 1 Na 1.3281705 -0.2001985 -0.0360437 0.0134481 1.4442959 -0.0958476 -0.2555344 -0.2160261 1.1883161 2 Na 1.3281705 -0.2001985 0.0360437 0.0134481 1.4442959 0.0958476 0.2555344 0.2160261 1.1883161 3 Na 1.3281705 0.2001985 -0.0360437 -0.0134481 1.4442959 0.0958476 -0.2555344 0.2160261 1.1883161 4 Na 1.3281705 0.2001985 0.0360437 -0.0134481 1.4442959 -0.0958476 0.2555344 -0.2160261 1.1883161 5 Na 1.3281705 -0.2001985 -0.0360437 0.0134481 1.4442959 -0.0958476 -0.2555344 -0.2160261 1.1883161 6 Na 1.3281705 -0.2001985 0.0360437 0.0134481 1.4442959 0.0958476 0.2555344 0.2160261 1.1883161 7 Na 1.3281705 0.2001985 -0.0360437 -0.0134481 1.4442959 0.0958476 -0.2555344 0.2160261 1.1883161 8 Na 1.3281705 0.2001985 0.0360437 -0.0134481 1.4442959 -0.0958476 0.2555344 -0.2160261 1.1883161 9 Na 1.2059187 0.0710643 0.0233934 -0.0054077 1.2564138 -0.0870324 -0.5339016 -0.0608675 1.2829524 10 Na 1.2059187 0.0710643 -0.0233934 -0.0054077 1.2564138 0.0870324 0.5339016 0.0608675 1.2829524 11 Na 1.2059187 -0.0710643 0.0233934 0.0054077 1.2564138 0.0870324 -0.5339016 0.0608675 1.2829524 12 Na 1.2059187 -0.0710643 -0.0233934 0.0054077 1.2564138 -0.0870324 0.5339016 -0.0608675 1.2829524 13 Na 1.2059187 0.0710643 0.0233934 -0.0054077 1.2564138 -0.0870324 -0.5339016 -0.0608675 1.2829524 14 Na 1.2059187 0.0710643 -0.0233934 -0.0054077 1.2564138 0.0870324 0.5339016 0.0608675 1.2829524 15 Na 1.2059187 -0.0710643 0.0233934 0.0054077 1.2564138 0.0870324 -0.5339016 0.0608675 1.2829524 16 Na 1.2059187 -0.0710643 -0.0233934 0.0054077 1.2564138 -0.0870324 0.5339016 -0.0608675 1.2829524 17 Na 1.2254109 -0.0362772 0.0598572 -0.0644030 1.2080142 -0.0443411 0.2496479 0.1835669 1.3004894 18 Na 1.2254109 -0.0362772 -0.0598572 -0.0644030 1.2080142 0.0443411 -0.2496479 -0.1835669 1.3004894 19 Na 1.2254109 0.0362772 0.0598572 0.0644030 1.2080142 0.0443411 0.2496479 -0.1835669 1.3004894 20 Na 1.2254109 0.0362772 -0.0598572 0.0644030 1.2080142 -0.0443411 -0.2496479 0.1835669 1.3004894 21 Na 1.2254109 -0.0362772 0.0598572 -0.0644030 1.2080142 -0.0443411 0.2496479 0.1835669 1.3004894 22 Na 1.2254109 -0.0362772 -0.0598572 -0.0644030 1.2080142 0.0443411 -0.2496479 -0.1835669 1.3004894 23 Na 1.2254109 0.0362772 0.0598572 0.0644030 1.2080142 0.0443411 0.2496479 -0.1835669 1.3004894 24 Na 1.2254109 0.0362772 -0.0598572 0.0644030 1.2080142 -0.0443411 -0.2496479 0.1835669 1.3004894 25 Te -1.9291104 0.0000000 -0.1041100 0.0000000 -2.1796521 0.0000000 -0.5560353 0.0000000 -1.7817189 26 Te -1.9291104 0.0000000 0.1041100 0.0000000 -2.1796521 0.0000000 0.5560353 0.0000000 -1.7817189 27 Te -1.9291104 0.0000000 -0.1041100 0.0000000 -2.1796521 0.0000000 -0.5560353 0.0000000 -1.7817189 28 Te -1.9291104 0.0000000 0.1041100 0.0000000 -2.1796521 0.0000000 0.5560353 0.0000000 -1.7817189 29 Te -0.9084619 -0.4121998 -2.4346385 -0.2236266 -0.9779167 1.4881288 -1.5049588 0.7821432 0.2902934 30 Te -0.9084619 -0.4121998 2.4346385 -0.2236266 -0.9779167 -1.4881288 1.5049588 -0.7821432 0.2902934 31 Te -0.9084619 0.4121998 -2.4346385 0.2236266 -0.9779167 -1.4881288 -1.5049588 -0.7821432 0.2902934 32 Te -0.9084619 0.4121998 2.4346385 0.2236266 -0.9779167 1.4881288 1.5049588 0.7821432 0.2902934 33 Te -0.9084619 -0.4121998 -2.4346385 -0.2236266 -0.9779167 1.4881288 -1.5049588 0.7821432 0.2902934 34 Te -0.9084619 -0.4121998 2.4346385 -0.2236266 -0.9779167 -1.4881288 1.5049588 -0.7821432 0.2902934 35 Te -0.9084619 0.4121998 -2.4346385 0.2236266 -0.9779167 -1.4881288 -1.5049588 -0.7821432 0.2902934 36 Te -0.9084619 0.4121998 2.4346385 0.2236266 -0.9779167 1.4881288 1.5049588 0.7821432 0.2902934 37 Te -3.3773410 1.6462184 -3.3750615 1.6854193 -2.0857663 2.3242808 -2.5216629 2.8217832 -1.7915804 38 Te -3.3773410 1.6462184 3.3750615 1.6854193 -2.0857663 -2.3242808 2.5216629 -2.8217832 -1.7915804 39 Te -3.3773410 -1.6462184 -3.3750615 -1.6854193 -2.0857663 -2.3242808 -2.5216629 -2.8217832 -1.7915804 40 Te -3.3773410 -1.6462184 3.3750615 -1.6854193 -2.0857663 2.3242808 2.5216629 2.8217832 -1.7915804 41 Te -3.3773410 1.6462184 -3.3750615 1.6854193 -2.0857663 2.3242808 -2.5216629 2.8217832 -1.7915804 42 Te -3.3773410 1.6462184 3.3750615 1.6854193 -2.0857663 -2.3242808 2.5216629 -2.8217832 -1.7915804 43 Te -3.3773410 -1.6462184 -3.3750615 -1.6854193 -2.0857663 -2.3242808 -2.5216629 -2.8217832 -1.7915804 44 Te -3.3773410 -1.6462184 3.3750615 -1.6854193 -2.0857663 2.3242808 2.5216629 2.8217832 -1.7915804 45 Te 2.9817159 -5.4702562 -7.0055068 -5.0902937 0.4895704 0.8372968 -5.9338558 1.2418756 -2.7592230 46 Te 2.9817159 -5.4702562 7.0055068 -5.0902937 0.4895704 -0.8372968 5.9338558 -1.2418756 -2.7592230 47 Te 2.9817159 5.4702562 -7.0055068 5.0902937 0.4895704 -0.8372968 -5.9338558 -1.2418756 -2.7592230 48 Te 2.9817159 5.4702562 7.0055068 5.0902937 0.4895704 0.8372968 5.9338558 1.2418756 -2.7592230 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 ... [ 3 5 6 ] 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: 0.37, Number of G-points: 291, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.770 ( 0.000 0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.981 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.888 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.921 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.359 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.064 ( 0.000 0.000 0.000) 0.000 6.079 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 16.592 0.000 0.000) 16.592 0.376 ( 16.169 0.000 0.000) 16.169 0.602 ( 25.184 0.000 0.000) 25.184 0.677 ( -11.788 0.000 0.000) 11.788 0.699 ( -15.058 0.000 0.000) 15.058 0.784 ( -0.309 0.000 0.000) 0.309 0.829 ( -3.560 0.000 0.000) 3.560 0.850 ( -2.296 0.000 0.000) 2.296 0.865 ( 1.530 0.000 0.000) 1.530 1.106 ( 6.014 0.000 0.000) 6.014 1.115 ( -15.934 0.000 0.000) 15.934 1.159 ( 3.419 0.000 0.000) 3.419 1.162 ( 3.973 0.000 0.000) 3.973 1.198 ( -3.733 0.000 0.000) 3.733 1.221 ( -2.105 0.000 0.000) 2.105 1.267 ( -4.139 0.000 0.000) 4.139 1.320 ( 8.865 0.000 0.000) 8.865 1.376 ( 2.395 0.000 0.000) 2.395 1.396 ( 0.446 0.000 0.000) 0.446 1.416 ( 6.323 0.000 0.000) 6.323 1.430 ( 8.441 0.000 0.000) 8.441 1.455 ( -4.402 0.000 0.000) 4.402 1.495 ( 0.852 0.000 0.000) 0.852 1.519 ( -2.673 0.000 0.000) 2.673 1.524 ( -1.742 0.000 0.000) 1.742 1.557 ( -3.775 0.000 0.000) 3.775 1.625 ( 1.726 0.000 0.000) 1.726 1.672 ( 0.095 0.000 0.000) 0.095 1.673 ( 5.221 0.000 0.000) 5.221 1.674 ( -0.158 0.000 0.000) 0.158 1.690 ( 1.303 0.000 0.000) 1.303 1.701 ( -2.842 0.000 0.000) 2.842 1.756 ( 0.217 0.000 0.000) 0.217 1.775 ( 1.379 0.000 0.000) 1.379 1.810 ( 2.234 0.000 0.000) 2.234 1.839 ( -1.643 0.000 0.000) 1.643 1.840 ( 2.468 0.000 0.000) 2.468 1.856 ( 1.545 0.000 0.000) 1.545 1.890 ( -3.194 0.000 0.000) 3.194 1.909 ( 0.559 0.000 0.000) 0.559 1.917 ( -0.499 0.000 0.000) 0.499 1.918 ( -5.538 0.000 0.000) 5.538 1.980 ( -4.672 0.000 0.000) 4.672 1.985 ( -0.545 0.000 0.000) 0.545 2.062 ( -0.090 0.000 0.000) 0.090 2.068 ( -1.301 0.000 0.000) 1.301 2.080 ( -1.677 0.000 0.000) 1.677 2.089 ( -3.788 0.000 0.000) 3.788 2.160 ( 1.160 0.000 0.000) 1.160 2.175 ( -0.905 0.000 0.000) 0.905 2.259 ( 0.339 0.000 0.000) 0.339 2.276 ( -0.873 0.000 0.000) 0.873 2.305 ( 2.297 0.000 0.000) 2.297 2.321 ( 2.258 0.000 0.000) 2.258 2.336 ( -0.938 0.000 0.000) 0.938 2.370 ( -3.649 0.000 0.000) 3.649 2.416 ( 2.099 0.000 0.000) 2.099 2.421 ( -0.156 0.000 0.000) 0.156 2.439 ( 0.464 0.000 0.000) 0.464 2.456 ( -1.756 0.000 0.000) 1.756 2.496 ( 1.041 0.000 0.000) 1.041 2.510 ( 0.753 0.000 0.000) 0.753 2.650 ( 1.305 0.000 0.000) 1.305 2.672 ( -2.294 0.000 0.000) 2.294 2.707 ( 2.603 0.000 0.000) 2.603 2.713 ( 2.980 0.000 0.000) 2.980 2.736 ( 0.502 0.000 0.000) 0.502 2.790 ( -2.673 0.000 0.000) 2.673 2.876 ( 4.278 0.000 0.000) 4.278 2.888 ( 1.812 0.000 0.000) 1.812 2.954 ( 2.493 0.000 0.000) 2.493 2.987 ( 2.430 0.000 0.000) 2.430 2.994 ( -2.110 0.000 0.000) 2.110 3.031 ( -4.890 0.000 0.000) 4.890 3.036 ( -1.559 0.000 0.000) 1.559 3.063 ( -1.578 0.000 0.000) 1.578 3.156 ( 2.293 0.000 0.000) 2.293 3.233 ( -3.942 0.000 0.000) 3.942 3.289 ( 1.721 0.000 0.000) 1.721 3.306 ( 0.577 0.000 0.000) 0.577 3.307 ( 1.261 0.000 0.000) 1.261 3.350 ( -4.175 0.000 0.000) 4.175 3.413 ( 0.869 0.000 0.000) 0.869 3.448 ( -2.765 0.000 0.000) 2.765 3.536 ( 2.264 0.000 0.000) 2.264 3.581 ( -1.809 0.000 0.000) 1.809 3.606 ( -0.281 0.000 0.000) 0.281 3.610 ( -0.744 0.000 0.000) 0.744 3.727 ( 5.572 0.000 0.000) 5.572 3.741 ( 1.773 0.000 0.000) 1.773 3.759 ( 1.190 0.000 0.000) 1.190 3.818 ( -2.678 0.000 0.000) 2.678 3.840 ( 1.710 0.000 0.000) 1.710 3.876 ( -0.966 0.000 0.000) 0.966 3.887 ( 1.616 0.000 0.000) 1.616 3.901 ( -0.464 0.000 0.000) 0.464 3.905 ( -1.078 0.000 0.000) 1.078 3.944 ( -3.020 0.000 0.000) 3.020 4.064 ( 3.874 0.000 0.000) 3.874 4.081 ( 2.507 0.000 0.000) 2.507 4.154 ( -2.397 0.000 0.000) 2.397 4.170 ( -3.619 0.000 0.000) 3.619 4.213 ( 1.580 0.000 0.000) 1.580 4.270 ( -1.594 0.000 0.000) 1.594 4.294 ( -1.665 0.000 0.000) 1.665 4.319 ( -1.476 0.000 0.000) 1.476 4.435 ( 6.663 0.000 0.000) 6.663 4.525 ( -0.745 0.000 0.000) 0.745 4.537 ( 1.289 0.000 0.000) 1.289 4.545 ( -2.252 0.000 0.000) 2.252 4.550 ( -0.910 0.000 0.000) 0.910 4.573 ( -4.559 0.000 0.000) 4.559 4.636 ( 4.995 0.000 0.000) 4.995 4.698 ( 2.976 0.000 0.000) 2.976 4.724 ( -2.473 0.000 0.000) 2.473 4.741 ( -2.596 0.000 0.000) 2.596 4.763 ( 6.462 0.000 0.000) 6.462 4.819 ( 1.086 0.000 0.000) 1.086 4.861 ( -2.189 0.000 0.000) 2.189 4.865 ( 0.301 0.000 0.000) 0.301 4.890 ( -0.322 0.000 0.000) 0.322 4.895 ( -3.046 0.000 0.000) 3.046 4.993 ( 1.087 0.000 0.000) 1.087 4.996 ( -1.265 0.000 0.000) 1.265 5.003 ( -2.886 0.000 0.000) 2.886 5.012 ( -0.974 0.000 0.000) 0.974 5.078 ( 1.823 0.000 0.000) 1.823 5.090 ( 0.947 0.000 0.000) 0.947 5.111 ( 5.007 0.000 0.000) 5.007 5.123 ( 1.636 0.000 0.000) 1.636 5.133 ( -0.425 0.000 0.000) 0.425 5.231 ( 3.130 0.000 0.000) 3.130 5.243 ( -6.082 0.000 0.000) 6.082 5.306 ( 1.449 0.000 0.000) 1.449 5.307 ( -2.500 0.000 0.000) 2.500 5.336 ( -0.335 0.000 0.000) 0.335 5.347 ( -3.067 0.000 0.000) 3.067 5.357 ( -1.877 0.000 0.000) 1.877 5.568 ( 2.761 0.000 0.000) 2.761 5.611 ( -0.493 0.000 0.000) 0.493 5.914 ( 5.562 0.000 0.000) 5.562 6.021 ( 1.233 0.000 0.000) 1.233 6.030 ( -4.412 0.000 0.000) 4.412 6.050 ( -1.221 0.000 0.000) 1.221 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 0.000 8.642 0.000) 8.642 0.302 ( 0.000 13.595 0.000) 13.595 0.588 ( 0.000 26.540 0.000) 26.540 0.761 ( 0.000 -0.744 0.000) 0.744 0.785 ( 0.000 -5.809 0.000) 5.809 0.793 ( 0.000 -5.722 0.000) 5.722 0.800 ( 0.000 -0.739 0.000) 0.739 0.879 ( 0.000 -3.405 0.000) 3.405 0.952 ( 0.000 3.507 0.000) 3.507 1.039 ( 0.000 3.749 0.000) 3.749 1.096 ( 0.000 -1.461 0.000) 1.461 1.114 ( 0.000 2.258 0.000) 2.258 1.158 ( 0.000 -7.621 0.000) 7.621 1.198 ( 0.000 2.009 0.000) 2.009 1.201 ( 0.000 -4.076 0.000) 4.076 1.268 ( 0.000 -1.486 0.000) 1.486 1.285 ( 0.000 0.546 0.000) 0.546 1.331 ( 0.000 2.193 0.000) 2.193 1.409 ( 0.000 4.882 0.000) 4.882 1.452 ( 0.000 0.937 0.000) 0.937 1.479 ( 0.000 -1.852 0.000) 1.852 1.479 ( 0.000 4.394 0.000) 4.394 1.486 ( 0.000 -3.788 0.000) 3.788 1.500 ( 0.000 -4.004 0.000) 4.004 1.549 ( 0.000 0.747 0.000) 0.747 1.554 ( 0.000 5.041 0.000) 5.041 1.583 ( 0.000 2.216 0.000) 2.216 1.643 ( 0.000 -0.697 0.000) 0.697 1.658 ( 0.000 -2.679 0.000) 2.679 1.669 ( 0.000 -2.368 0.000) 2.368 1.713 ( 0.000 -1.252 0.000) 1.252 1.741 ( 0.000 1.816 0.000) 1.816 1.750 ( 0.000 -3.655 0.000) 3.655 1.774 ( 0.000 -0.411 0.000) 0.411 1.783 ( 0.000 4.951 0.000) 4.951 1.837 ( 0.000 4.979 0.000) 4.979 1.842 ( 0.000 -2.868 0.000) 2.868 1.877 ( 0.000 3.514 0.000) 3.514 1.893 ( 0.000 -2.294 0.000) 2.294 1.915 ( 0.000 -0.958 0.000) 0.958 1.970 ( 0.000 -5.551 0.000) 5.551 1.983 ( 0.000 -3.763 0.000) 3.763 1.996 ( 0.000 2.511 0.000) 2.511 1.997 ( 0.000 5.019 0.000) 5.019 2.059 ( 0.000 -3.091 0.000) 3.091 2.124 ( 0.000 6.303 0.000) 6.303 2.124 ( 0.000 1.505 0.000) 1.505 2.130 ( 0.000 -2.170 0.000) 2.170 2.136 ( 0.000 1.884 0.000) 1.884 2.162 ( 0.000 -5.141 0.000) 5.141 2.212 ( 0.000 -2.334 0.000) 2.334 2.267 ( 0.000 5.114 0.000) 5.114 2.277 ( 0.000 -1.932 0.000) 1.932 2.351 ( 0.000 -4.613 0.000) 4.613 2.365 ( 0.000 2.507 0.000) 2.507 2.388 ( 0.000 -4.540 0.000) 4.540 2.395 ( 0.000 -0.100 0.000) 0.100 2.423 ( 0.000 3.818 0.000) 3.818 2.426 ( 0.000 3.063 0.000) 3.063 2.500 ( 0.000 3.916 0.000) 3.916 2.512 ( 0.000 2.939 0.000) 2.939 2.536 ( 0.000 -0.305 0.000) 0.305 2.573 ( 0.000 -3.397 0.000) 3.397 2.615 ( 0.000 -3.122 0.000) 3.122 2.688 ( 0.000 2.117 0.000) 2.117 2.718 ( 0.000 0.410 0.000) 0.410 2.721 ( 0.000 0.440 0.000) 0.440 2.730 ( 0.000 0.381 0.000) 0.381 2.853 ( 0.000 2.832 0.000) 2.832 2.894 ( 0.000 -0.079 0.000) 0.079 2.940 ( 0.000 -0.439 0.000) 0.439 2.980 ( 0.000 5.889 0.000) 5.889 3.031 ( 0.000 -3.456 0.000) 3.456 3.032 ( 0.000 -1.359 0.000) 1.359 3.051 ( 0.000 -4.943 0.000) 4.943 3.077 ( 0.000 1.773 0.000) 1.773 3.146 ( 0.000 0.461 0.000) 0.461 3.173 ( 0.000 0.442 0.000) 0.442 3.242 ( 0.000 -2.542 0.000) 2.542 3.294 ( 0.000 1.441 0.000) 1.441 3.302 ( 0.000 -1.355 0.000) 1.355 3.372 ( 0.000 4.528 0.000) 4.528 3.397 ( 0.000 0.415 0.000) 0.415 3.489 ( 0.000 0.413 0.000) 0.413 3.511 ( 0.000 4.505 0.000) 4.505 3.566 ( 0.000 -5.952 0.000) 5.952 3.585 ( 0.000 -0.060 0.000) 0.060 3.607 ( 0.000 -0.524 0.000) 0.524 3.610 ( 0.000 -2.722 0.000) 2.722 3.734 ( 0.000 1.624 0.000) 1.624 3.738 ( 0.000 -1.531 0.000) 1.531 3.841 ( 0.000 -0.066 0.000) 0.066 3.860 ( 0.000 1.509 0.000) 1.509 3.907 ( 0.000 3.719 0.000) 3.719 3.923 ( 0.000 3.304 0.000) 3.304 3.929 ( 0.000 -0.339 0.000) 0.339 3.944 ( 0.000 -1.567 0.000) 1.567 3.965 ( 0.000 -2.322 0.000) 2.322 4.029 ( 0.000 -1.719 0.000) 1.719 4.033 ( 0.000 1.045 0.000) 1.045 4.151 ( 0.000 -2.864 0.000) 2.864 4.186 ( 0.000 -3.830 0.000) 3.830 4.213 ( 0.000 1.505 0.000) 1.505 4.225 ( 0.000 -2.699 0.000) 2.699 4.315 ( 0.000 -2.753 0.000) 2.753 4.355 ( 0.000 0.885 0.000) 0.885 4.399 ( 0.000 0.931 0.000) 0.931 4.403 ( 0.000 -0.904 0.000) 0.904 4.495 ( 0.000 -4.423 0.000) 4.423 4.499 ( 0.000 -3.670 0.000) 3.670 4.565 ( 0.000 -1.643 0.000) 1.643 4.587 ( 0.000 1.335 0.000) 1.335 4.595 ( 0.000 -5.577 0.000) 5.577 4.615 ( 0.000 1.557 0.000) 1.557 4.655 ( 0.000 1.488 0.000) 1.488 4.772 ( 0.000 -3.999 0.000) 3.999 4.777 ( 0.000 2.426 0.000) 2.426 4.804 ( 0.000 0.575 0.000) 0.575 4.820 ( 0.000 0.359 0.000) 0.359 4.947 ( 0.000 0.161 0.000) 0.161 4.949 ( 0.000 2.506 0.000) 2.506 4.956 ( 0.000 -3.920 0.000) 3.920 4.975 ( 0.000 -0.591 0.000) 0.591 4.994 ( 0.000 -1.569 0.000) 1.569 5.005 ( 0.000 2.164 0.000) 2.164 5.018 ( 0.000 -1.568 0.000) 1.568 5.082 ( 0.000 0.756 0.000) 0.756 5.119 ( 0.000 6.177 0.000) 6.177 5.127 ( 0.000 -0.780 0.000) 0.780 5.153 ( 0.000 4.674 0.000) 4.674 5.220 ( 0.000 2.115 0.000) 2.115 5.279 ( 0.000 1.964 0.000) 1.964 5.296 ( 0.000 -0.206 0.000) 0.206 5.330 ( 0.000 0.721 0.000) 0.721 5.350 ( 0.000 0.585 0.000) 0.585 5.352 ( 0.000 -0.646 0.000) 0.646 5.358 ( 0.000 1.974 0.000) 1.974 5.408 ( 0.000 -2.017 0.000) 2.017 5.563 ( 0.000 2.703 0.000) 2.703 5.594 ( 0.000 0.364 0.000) 0.364 5.862 ( 0.000 1.489 0.000) 1.489 5.999 ( 0.000 -0.632 0.000) 0.632 6.042 ( 0.000 -2.746 0.000) 2.746 6.059 ( 0.000 -1.534 0.000) 1.534 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 8.396 1.100 0.000) 8.467 0.385 ( 10.349 0.633 0.000) 10.368 0.572 ( -14.349 -6.066 0.000) 15.579 0.659 ( -9.370 -0.857 0.000) 9.409 0.762 ( -0.565 -1.943 0.000) 2.024 0.767 ( 0.173 -4.325 0.000) 4.329 0.891 ( 0.476 2.790 0.000) 2.830 0.901 ( 14.149 13.042 0.000) 19.243 0.919 ( -2.525 2.988 0.000) 3.912 1.035 ( 7.203 -2.428 0.000) 7.602 1.099 ( -4.806 -5.684 0.000) 7.443 1.129 ( 1.493 0.136 0.000) 1.499 1.166 ( -2.354 -1.788 0.000) 2.956 1.212 ( 2.993 2.093 0.000) 3.652 1.222 ( -4.336 2.070 0.000) 4.805 1.280 ( -1.913 1.051 0.000) 2.183 1.331 ( 4.758 -2.751 0.000) 5.496 1.345 ( 2.151 -1.471 0.000) 2.605 1.402 ( 0.993 -1.660 0.000) 1.935 1.402 ( 2.751 6.319 0.000) 6.892 1.459 ( -1.040 -0.937 0.000) 1.399 1.471 ( -1.903 -2.991 0.000) 3.545 1.473 ( -3.429 -4.547 0.000) 5.694 1.478 ( 2.448 0.209 0.000) 2.457 1.534 ( -1.445 1.353 0.000) 1.979 1.562 ( -1.452 1.293 0.000) 1.945 1.608 ( 1.181 1.002 0.000) 1.549 1.638 ( -3.415 2.773 0.000) 4.399 1.674 ( 0.399 -1.611 0.000) 1.660 1.676 ( -0.826 -1.753 0.000) 1.937 1.700 ( 1.739 0.606 0.000) 1.841 1.732 ( 0.425 2.330 0.000) 2.368 1.758 ( 0.475 -1.485 0.000) 1.559 1.778 ( -0.537 1.243 0.000) 1.354 1.803 ( 2.836 -1.199 0.000) 3.079 1.812 ( 1.694 0.894 0.000) 1.915 1.853 ( -2.226 -1.944 0.000) 2.955 1.869 ( -0.592 0.797 0.000) 0.993 1.887 ( -0.176 2.204 0.000) 2.211 1.917 ( -1.714 -2.635 0.000) 3.143 1.932 ( -2.205 -2.386 0.000) 3.249 1.945 ( -0.812 0.873 0.000) 1.192 1.972 ( -1.427 2.275 0.000) 2.686 1.986 ( -0.474 -0.051 0.000) 0.477 2.040 ( 0.972 3.633 0.000) 3.761 2.062 ( -1.269 0.700 0.000) 1.449 2.115 ( -2.097 1.190 0.000) 2.411 2.118 ( -2.293 2.262 0.000) 3.221 2.143 ( 3.698 -0.026 0.000) 3.698 2.190 ( -2.231 -0.915 0.000) 2.411 2.245 ( 0.727 -2.715 0.000) 2.811 2.252 ( 0.655 -0.389 0.000) 0.762 2.317 ( 1.223 0.504 0.000) 1.323 2.334 ( 0.491 -1.969 0.000) 2.029 2.346 ( 0.795 -1.395 0.000) 1.606 2.349 ( -0.274 2.287 0.000) 2.304 2.408 ( -1.328 2.177 0.000) 2.550 2.423 ( -2.354 -0.364 0.000) 2.382 2.491 ( -0.718 3.085 0.000) 3.168 2.492 ( -0.638 2.698 0.000) 2.773 2.523 ( 3.210 1.552 0.000) 3.565 2.554 ( 2.918 1.573 0.000) 3.315 2.593 ( 1.240 -3.532 0.000) 3.744 2.603 ( -1.649 -3.607 0.000) 3.966 2.709 ( 0.602 -0.587 0.000) 0.841 2.720 ( 0.364 -0.772 0.000) 0.853 2.750 ( 3.241 3.257 0.000) 4.595 2.800 ( 0.077 1.441 0.000) 1.443 2.898 ( 3.290 1.897 0.000) 3.797 2.905 ( 1.469 -0.236 0.000) 1.488 2.964 ( -0.411 1.435 0.000) 1.493 2.967 ( -3.007 -2.158 0.000) 3.701 2.982 ( 2.876 -0.252 0.000) 2.887 3.056 ( 0.061 2.311 0.000) 2.311 3.066 ( -5.006 1.207 0.000) 5.149 3.079 ( -1.898 2.426 0.000) 3.080 3.149 ( 1.870 -0.725 0.000) 2.005 3.182 ( 2.586 -6.105 0.000) 6.631 3.253 ( 0.617 -2.856 0.000) 2.922 3.267 ( -1.768 -1.755 0.000) 2.491 3.318 ( 0.696 -0.944 0.000) 1.172 3.358 ( -3.156 -0.152 0.000) 3.159 3.411 ( 1.933 1.097 0.000) 2.223 3.430 ( -0.726 1.831 0.000) 1.970 3.535 ( 0.932 -0.651 0.000) 1.137 3.564 ( -1.640 -0.685 0.000) 1.778 3.598 ( -0.361 -1.047 0.000) 1.107 3.602 ( -0.726 -2.205 0.000) 2.322 3.657 ( 4.819 -3.028 0.000) 5.691 3.715 ( -0.698 -1.362 0.000) 1.531 3.757 ( 1.716 1.209 0.000) 2.099 3.804 ( -2.706 0.191 0.000) 2.712 3.871 ( 0.260 0.414 0.000) 0.489 3.885 ( -1.467 -0.209 0.000) 1.482 3.909 ( 0.830 2.527 0.000) 2.660 3.933 ( -0.475 1.286 0.000) 1.371 3.965 ( 0.434 2.742 0.000) 2.776 3.969 ( 0.233 2.790 0.000) 2.799 4.065 ( 2.868 -1.508 0.000) 3.241 4.070 ( 2.756 0.254 0.000) 2.768 4.119 ( -1.699 -2.317 0.000) 2.873 4.138 ( -3.403 -2.775 0.000) 4.391 4.223 ( 1.256 0.783 0.000) 1.480 4.252 ( 0.391 -2.115 0.000) 2.151 4.298 ( -2.247 0.502 0.000) 2.303 4.303 ( -1.077 -1.844 0.000) 2.135 4.408 ( 3.775 -2.625 0.000) 4.597 4.469 ( -1.433 -4.357 0.000) 4.586 4.498 ( 0.282 -0.963 0.000) 1.004 4.531 ( -2.479 -2.003 0.000) 3.188 4.581 ( 0.318 -0.533 0.000) 0.621 4.588 ( 2.603 -0.831 0.000) 2.733 4.624 ( 2.539 -2.097 0.000) 3.293 4.625 ( 2.504 0.183 0.000) 2.511 4.714 ( 2.662 -1.639 0.000) 3.126 4.721 ( -2.511 -0.725 0.000) 2.614 4.757 ( -0.519 1.516 0.000) 1.602 4.833 ( 2.668 0.800 0.000) 2.785 4.835 ( -3.578 -0.949 0.000) 3.702 4.893 ( 0.724 0.211 0.000) 0.754 4.909 ( -3.128 -1.349 0.000) 3.406 4.938 ( -0.917 1.325 0.000) 1.611 4.944 ( -0.958 0.851 0.000) 1.282 4.974 ( -2.325 -0.554 0.000) 2.390 5.041 ( 1.846 -1.403 0.000) 2.319 5.067 ( -0.049 -1.858 0.000) 1.859 5.088 ( 3.137 4.130 0.000) 5.187 5.109 ( -0.368 4.628 0.000) 4.642 5.115 ( 0.549 0.011 0.000) 0.550 5.129 ( -0.192 0.391 0.000) 0.436 5.155 ( -1.957 3.148 0.000) 3.707 5.226 ( -6.790 -1.131 0.000) 6.884 5.278 ( 2.181 2.579 0.000) 3.378 5.322 ( -1.360 0.460 0.000) 1.436 5.332 ( 1.956 2.604 0.000) 3.257 5.349 ( 0.150 1.551 0.000) 1.558 5.351 ( -1.154 0.403 0.000) 1.222 5.394 ( -2.182 3.482 0.000) 4.109 5.591 ( 2.095 1.922 0.000) 2.843 5.616 ( 0.350 0.307 0.000) 0.465 5.910 ( 4.214 -0.168 0.000) 4.217 6.003 ( -3.601 -2.390 0.000) 4.322 6.011 ( 1.091 -0.891 0.000) 1.408 6.039 ( -1.385 -1.109 0.000) 1.774 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 7.225 0.000) 7.225 0.467 ( 0.000 -0.712 0.000) 0.712 0.701 ( 0.000 -0.884 0.000) 0.884 0.705 ( 0.000 -1.589 0.000) 1.589 0.752 ( 0.000 0.138 0.000) 0.138 0.769 ( 0.000 -1.398 0.000) 1.398 0.820 ( 0.000 1.054 0.000) 1.054 0.965 ( 0.000 -10.015 0.000) 10.015 0.980 ( 0.000 10.030 0.000) 10.030 1.058 ( 0.000 5.220 0.000) 5.220 1.078 ( 0.000 -1.092 0.000) 1.092 1.124 ( 0.000 -3.439 0.000) 3.439 1.130 ( 0.000 4.355 0.000) 4.355 1.171 ( 0.000 1.720 0.000) 1.720 1.262 ( 0.000 -0.640 0.000) 0.640 1.272 ( 0.000 -1.385 0.000) 1.385 1.291 ( 0.000 8.639 0.000) 8.639 1.390 ( 0.000 2.261 0.000) 2.261 1.412 ( 0.000 -1.738 0.000) 1.738 1.441 ( 0.000 -4.301 0.000) 4.301 1.445 ( 0.000 -0.576 0.000) 0.576 1.455 ( 0.000 -0.701 0.000) 0.701 1.460 ( 0.000 1.444 0.000) 1.444 1.521 ( 0.000 0.594 0.000) 0.594 1.563 ( 0.000 -0.257 0.000) 0.257 1.597 ( 0.000 -1.108 0.000) 1.108 1.600 ( 0.000 -2.081 0.000) 2.081 1.600 ( 0.000 -1.788 0.000) 1.788 1.676 ( 0.000 3.352 0.000) 3.352 1.689 ( 0.000 4.314 0.000) 4.314 1.691 ( 0.000 -0.126 0.000) 0.126 1.740 ( 0.000 3.137 0.000) 3.137 1.773 ( 0.000 1.528 0.000) 1.528 1.775 ( 0.000 -3.451 0.000) 3.451 1.798 ( 0.000 3.391 0.000) 3.391 1.829 ( 0.000 -3.915 0.000) 3.915 1.847 ( 0.000 0.710 0.000) 0.710 1.865 ( 0.000 -2.115 0.000) 2.115 1.868 ( 0.000 -3.756 0.000) 3.756 1.876 ( 0.000 -3.283 0.000) 3.283 1.927 ( 0.000 1.334 0.000) 1.334 1.958 ( 0.000 -1.129 0.000) 1.129 2.007 ( 0.000 -0.043 0.000) 0.043 2.055 ( 0.000 -4.394 0.000) 4.394 2.061 ( 0.000 4.345 0.000) 4.345 2.083 ( 0.000 4.621 0.000) 4.621 2.152 ( 0.000 0.058 0.000) 0.058 2.178 ( 0.000 2.516 0.000) 2.516 2.185 ( 0.000 -3.105 0.000) 3.105 2.187 ( 0.000 2.175 0.000) 2.175 2.192 ( 0.000 0.354 0.000) 0.354 2.241 ( 0.000 -3.780 0.000) 3.780 2.288 ( 0.000 1.098 0.000) 1.098 2.314 ( 0.000 0.237 0.000) 0.237 2.322 ( 0.000 6.397 0.000) 6.397 2.349 ( 0.000 -2.585 0.000) 2.585 2.420 ( 0.000 2.581 0.000) 2.581 2.438 ( 0.000 -8.340 0.000) 8.340 2.455 ( 0.000 -0.485 0.000) 0.485 2.470 ( 0.000 -6.235 0.000) 6.235 2.502 ( 0.000 2.930 0.000) 2.930 2.558 ( 0.000 -2.540 0.000) 2.540 2.583 ( 0.000 3.070 0.000) 3.070 2.587 ( 0.000 2.777 0.000) 2.777 2.747 ( 0.000 2.787 0.000) 2.787 2.755 ( 0.000 2.484 0.000) 2.484 2.757 ( 0.000 1.632 0.000) 1.632 2.763 ( 0.000 2.430 0.000) 2.430 2.882 ( 0.000 -0.040 0.000) 0.040 2.896 ( 0.000 0.953 0.000) 0.953 2.918 ( 0.000 -1.634 0.000) 1.634 2.943 ( 0.000 -5.291 0.000) 5.291 2.978 ( 0.000 -0.856 0.000) 0.856 2.997 ( 0.000 -1.912 0.000) 1.912 3.118 ( 0.000 2.320 0.000) 2.320 3.121 ( 0.000 7.311 0.000) 7.311 3.159 ( 0.000 0.737 0.000) 0.737 3.171 ( 0.000 -0.460 0.000) 0.460 3.176 ( 0.000 -3.473 0.000) 3.473 3.246 ( 0.000 -4.547 0.000) 4.547 3.346 ( 0.000 3.553 0.000) 3.553 3.433 ( 0.000 -5.064 0.000) 5.064 3.435 ( 0.000 3.328 0.000) 3.328 3.455 ( 0.000 3.431 0.000) 3.431 3.502 ( 0.000 -1.171 0.000) 1.171 3.523 ( 0.000 -5.057 0.000) 5.057 3.585 ( 0.000 0.077 0.000) 0.077 3.593 ( 0.000 -0.730 0.000) 0.730 3.613 ( 0.000 5.246 0.000) 5.246 3.702 ( 0.000 -2.939 0.000) 2.939 3.772 ( 0.000 1.969 0.000) 1.969 3.813 ( 0.000 -2.164 0.000) 2.164 3.904 ( 0.000 2.426 0.000) 2.426 3.924 ( 0.000 0.019 0.000) 0.019 3.925 ( 0.000 0.047 0.000) 0.047 3.933 ( 0.000 -0.743 0.000) 0.743 3.991 ( 0.000 0.291 0.000) 0.291 3.991 ( 0.000 -1.501 0.000) 1.501 3.999 ( 0.000 4.689 0.000) 4.689 4.047 ( 0.000 3.175 0.000) 3.175 4.093 ( 0.000 -4.935 0.000) 4.935 4.127 ( 0.000 1.866 0.000) 1.866 4.145 ( 0.000 -5.012 0.000) 5.012 4.220 ( 0.000 -5.936 0.000) 5.936 4.267 ( 0.000 4.050 0.000) 4.050 4.367 ( 0.000 -4.472 0.000) 4.472 4.374 ( 0.000 0.921 0.000) 0.921 4.398 ( 0.000 -2.569 0.000) 2.569 4.415 ( 0.000 0.771 0.000) 0.771 4.442 ( 0.000 -2.144 0.000) 2.144 4.524 ( 0.000 -0.920 0.000) 0.920 4.534 ( 0.000 -1.291 0.000) 1.291 4.626 ( 0.000 2.197 0.000) 2.197 4.647 ( 0.000 0.855 0.000) 0.855 4.685 ( 0.000 1.217 0.000) 1.217 4.710 ( 0.000 -2.056 0.000) 2.056 4.821 ( 0.000 0.882 0.000) 0.882 4.831 ( 0.000 0.219 0.000) 0.219 4.833 ( 0.000 2.692 0.000) 2.692 4.885 ( 0.000 -2.951 0.000) 2.951 4.919 ( 0.000 -0.471 0.000) 0.471 4.941 ( 0.000 -2.044 0.000) 2.044 4.989 ( 0.000 -0.498 0.000) 0.498 4.995 ( 0.000 0.904 0.000) 0.904 4.998 ( 0.000 0.771 0.000) 0.771 5.007 ( 0.000 -1.416 0.000) 1.416 5.102 ( 0.000 0.979 0.000) 0.979 5.116 ( 0.000 -0.472 0.000) 0.472 5.222 ( 0.000 3.160 0.000) 3.160 5.246 ( 0.000 0.374 0.000) 0.374 5.249 ( 0.000 4.511 0.000) 4.511 5.306 ( 0.000 1.229 0.000) 1.229 5.321 ( 0.000 -2.131 0.000) 2.131 5.337 ( 0.000 3.075 0.000) 3.075 5.338 ( 0.000 -1.441 0.000) 1.441 5.360 ( 0.000 0.305 0.000) 0.305 5.367 ( 0.000 -1.037 0.000) 1.037 5.378 ( 0.000 -0.571 0.000) 0.571 5.611 ( 0.000 1.134 0.000) 1.134 5.612 ( 0.000 1.473 0.000) 1.473 5.904 ( 0.000 2.648 0.000) 2.648 5.970 ( 0.000 -3.828 0.000) 3.828 5.994 ( 0.000 0.536 0.000) 0.536 6.022 ( 0.000 -1.974 0.000) 1.974 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -9.390 8.394 0.000) 12.595 0.415 ( -2.772 2.729 0.000) 3.890 0.537 ( -4.129 1.771 0.000) 4.493 0.635 ( 2.123 -7.136 0.000) 7.446 0.663 ( -7.552 1.405 0.000) 7.682 0.712 ( -3.552 -2.737 0.000) 4.484 0.863 ( 3.541 -2.759 0.000) 4.489 0.921 ( -0.714 -6.479 0.000) 6.518 0.963 ( -2.517 1.569 0.000) 2.966 0.977 ( -5.152 -0.740 0.000) 5.205 1.123 ( 3.389 1.836 0.000) 3.854 1.142 ( 0.837 -0.619 0.000) 1.041 1.240 ( 3.658 5.723 0.000) 6.792 1.257 ( 3.922 1.314 0.000) 4.136 1.259 ( 2.253 2.891 0.000) 3.665 1.292 ( 0.919 -0.352 0.000) 0.984 1.315 ( -1.753 2.217 0.000) 2.826 1.334 ( -3.293 0.506 0.000) 3.331 1.365 ( -1.258 -3.655 0.000) 3.865 1.369 ( -4.748 -4.286 0.000) 6.397 1.376 ( 0.792 0.100 0.000) 0.799 1.440 ( -3.140 -3.566 0.000) 4.751 1.497 ( 1.842 2.239 0.000) 2.899 1.528 ( 0.552 5.051 0.000) 5.081 1.540 ( 2.379 -1.400 0.000) 2.760 1.582 ( -0.707 0.039 0.000) 0.708 1.617 ( 0.157 -2.268 0.000) 2.273 1.619 ( -1.259 -2.793 0.000) 3.064 1.673 ( 0.092 3.503 0.000) 3.505 1.706 ( -0.696 1.742 0.000) 1.875 1.714 ( 1.164 0.820 0.000) 1.423 1.743 ( -1.260 -1.452 0.000) 1.923 1.779 ( -0.995 1.556 0.000) 1.847 1.789 ( -1.564 0.153 0.000) 1.572 1.812 ( 0.541 1.126 0.000) 1.249 1.833 ( 4.098 1.537 0.000) 4.376 1.836 ( 2.601 0.420 0.000) 2.635 1.853 ( -1.868 -2.166 0.000) 2.860 1.867 ( -1.071 -0.038 0.000) 1.072 1.891 ( -0.055 -0.106 0.000) 0.120 1.933 ( 3.369 0.627 0.000) 3.426 1.942 ( 0.923 -0.644 0.000) 1.126 1.989 ( -3.091 2.530 0.000) 3.995 2.027 ( -3.045 1.288 0.000) 3.306 2.100 ( 0.779 -0.315 0.000) 0.840 2.102 ( 0.581 1.118 0.000) 1.260 2.133 ( -1.818 0.046 0.000) 1.818 2.135 ( -0.658 -2.020 0.000) 2.124 2.166 ( 1.722 3.230 0.000) 3.661 2.175 ( 0.528 1.221 0.000) 1.330 2.209 ( 0.912 -1.529 0.000) 1.781 2.243 ( -0.862 -3.378 0.000) 3.486 2.265 ( -0.335 0.612 0.000) 0.698 2.283 ( -1.625 1.044 0.000) 1.931 2.376 ( 2.830 1.945 0.000) 3.434 2.398 ( 2.758 0.424 0.000) 2.790 2.437 ( -2.681 -2.520 0.000) 3.679 2.442 ( -0.314 -3.596 0.000) 3.609 2.449 ( 0.567 -0.626 0.000) 0.845 2.454 ( 0.557 -1.401 0.000) 1.508 2.510 ( -0.028 -0.466 0.000) 0.467 2.521 ( -1.034 -1.663 0.000) 1.959 2.621 ( 1.666 2.295 0.000) 2.836 2.626 ( 1.231 1.684 0.000) 2.086 2.722 ( -0.274 2.033 0.000) 2.052 2.732 ( -0.571 1.437 0.000) 1.546 2.839 ( 3.060 5.019 0.000) 5.878 2.847 ( 2.899 2.224 0.000) 3.654 2.874 ( 1.334 -1.689 0.000) 2.152 2.913 ( -1.025 -2.440 0.000) 2.647 2.940 ( 0.214 1.735 0.000) 1.748 2.968 ( 1.248 -0.385 0.000) 1.306 2.986 ( 0.973 -0.620 0.000) 1.153 3.028 ( 3.132 -5.459 0.000) 6.293 3.088 ( -1.090 0.043 0.000) 1.091 3.116 ( -1.780 -2.139 0.000) 2.783 3.135 ( 0.558 4.560 0.000) 4.594 3.144 ( -1.518 2.911 0.000) 3.283 3.198 ( 0.760 -2.102 0.000) 2.235 3.225 ( -1.458 -3.044 0.000) 3.375 3.317 ( -1.474 1.067 0.000) 1.820 3.345 ( -4.085 -1.120 0.000) 4.236 3.457 ( 0.303 0.615 0.000) 0.686 3.457 ( 0.162 1.775 0.000) 1.782 3.514 ( 1.110 -0.535 0.000) 1.232 3.529 ( 0.272 -2.775 0.000) 2.788 3.562 ( -1.151 -0.512 0.000) 1.259 3.569 ( -1.276 -1.232 0.000) 1.773 3.666 ( 3.005 2.627 0.000) 3.991 3.705 ( -0.282 -0.576 0.000) 0.641 3.778 ( 0.475 0.774 0.000) 0.908 3.795 ( -1.238 -1.052 0.000) 1.624 3.874 ( -1.160 0.188 0.000) 1.175 3.880 ( -1.624 -0.256 0.000) 1.644 3.953 ( 0.621 1.104 0.000) 1.266 3.963 ( -0.438 1.428 0.000) 1.493 3.994 ( 2.338 0.602 0.000) 2.414 4.011 ( 0.985 -0.017 0.000) 0.985 4.039 ( 2.295 -0.060 0.000) 2.295 4.076 ( -1.185 -2.332 0.000) 2.616 4.087 ( 2.035 2.577 0.000) 3.284 4.112 ( -0.780 2.529 0.000) 2.647 4.180 ( 1.552 -4.807 0.000) 5.052 4.198 ( -0.836 -4.372 0.000) 4.451 4.290 ( 1.059 2.123 0.000) 2.372 4.312 ( -1.601 0.801 0.000) 1.791 4.353 ( -0.106 -2.137 0.000) 2.139 4.375 ( -1.424 -4.441 0.000) 4.664 4.494 ( -0.204 0.455 0.000) 0.498 4.502 ( -1.410 -0.637 0.000) 1.547 4.525 ( 3.644 -1.752 0.000) 4.043 4.537 ( 4.525 -2.455 0.000) 5.148 4.653 ( 1.011 1.792 0.000) 2.058 4.657 ( 0.438 1.501 0.000) 1.564 4.711 ( 2.559 0.584 0.000) 2.624 4.716 ( 0.172 -0.043 0.000) 0.177 4.784 ( -2.803 0.915 0.000) 2.949 4.808 ( -3.442 -1.590 0.000) 3.791 4.837 ( 0.983 0.140 0.000) 0.993 4.852 ( 1.474 -1.605 0.000) 2.179 4.925 ( -2.208 0.810 0.000) 2.352 4.938 ( -0.659 -0.385 0.000) 0.763 4.973 ( -0.781 1.742 0.000) 1.909 4.979 ( -1.619 0.778 0.000) 1.796 5.004 ( 0.913 -1.572 0.000) 1.818 5.017 ( -0.202 -2.661 0.000) 2.669 5.109 ( 0.511 0.166 0.000) 0.537 5.116 ( -0.090 -0.419 0.000) 0.428 5.163 ( -1.628 2.429 0.000) 2.924 5.200 ( -4.366 -0.967 0.000) 4.472 5.209 ( -1.553 2.269 0.000) 2.749 5.214 ( -1.667 1.958 0.000) 2.571 5.306 ( 0.480 0.779 0.000) 0.915 5.319 ( -0.699 -0.553 0.000) 0.891 5.358 ( 0.013 0.490 0.000) 0.490 5.360 ( -0.205 0.256 0.000) 0.328 5.424 ( 3.475 3.967 0.000) 5.273 5.457 ( 1.103 1.427 0.000) 1.803 5.619 ( 0.707 0.186 0.000) 0.731 5.622 ( 0.559 0.588 0.000) 0.811 5.918 ( 1.232 0.978 0.000) 1.573 5.951 ( -1.566 -2.366 0.000) 2.837 5.996 ( 0.318 -0.224 0.000) 0.389 6.010 ( -0.916 -1.456 0.000) 1.720 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 0.000 0.000 12.829) 12.829 0.307 ( 0.000 0.000 16.462) 16.462 0.574 ( 0.000 0.000 28.123) 28.123 0.766 ( 0.000 0.000 0.260) 0.260 0.788 ( 0.000 0.000 -1.184) 1.184 0.879 ( 0.000 0.000 0.272) 0.272 0.908 ( 0.000 0.000 1.791) 1.791 0.937 ( 0.000 0.000 4.855) 4.855 0.954 ( 0.000 0.000 -2.392) 2.392 0.956 ( 0.000 0.000 1.504) 1.504 1.119 ( 0.000 0.000 -0.295) 0.295 1.120 ( 0.000 0.000 2.230) 2.230 1.178 ( 0.000 0.000 4.974) 4.974 1.209 ( 0.000 0.000 -2.331) 2.331 1.243 ( 0.000 0.000 -3.512) 3.512 1.319 ( 0.000 0.000 -3.025) 3.025 1.320 ( 0.000 0.000 1.730) 1.730 1.345 ( 0.000 0.000 -0.380) 0.380 1.420 ( 0.000 0.000 9.416) 9.416 1.427 ( 0.000 0.000 -1.090) 1.090 1.431 ( 0.000 0.000 1.808) 1.808 1.458 ( 0.000 0.000 4.678) 4.678 1.464 ( 0.000 0.000 -1.422) 1.422 1.555 ( 0.000 0.000 -1.928) 1.928 1.563 ( 0.000 0.000 -0.878) 0.878 1.576 ( 0.000 0.000 -0.706) 0.706 1.599 ( 0.000 0.000 -4.223) 4.223 1.628 ( 0.000 0.000 -1.331) 1.331 1.672 ( 0.000 0.000 -1.918) 1.918 1.695 ( 0.000 0.000 -1.420) 1.420 1.712 ( 0.000 0.000 1.648) 1.648 1.748 ( 0.000 0.000 0.910) 0.910 1.802 ( 0.000 0.000 2.239) 2.239 1.805 ( 0.000 0.000 0.739) 0.739 1.811 ( 0.000 0.000 -0.178) 0.178 1.835 ( 0.000 0.000 1.331) 1.331 1.839 ( 0.000 0.000 6.105) 6.105 1.881 ( 0.000 0.000 2.310) 2.310 1.903 ( 0.000 0.000 -0.449) 0.449 1.935 ( 0.000 0.000 9.310) 9.310 1.946 ( 0.000 0.000 1.085) 1.085 1.957 ( 0.000 0.000 3.508) 3.508 2.035 ( 0.000 0.000 2.778) 2.778 2.043 ( 0.000 0.000 -5.190) 5.190 2.062 ( 0.000 0.000 -8.445) 8.445 2.087 ( 0.000 0.000 1.648) 1.648 2.091 ( 0.000 0.000 -0.509) 0.509 2.121 ( 0.000 0.000 -3.373) 3.373 2.137 ( 0.000 0.000 4.658) 4.658 2.192 ( 0.000 0.000 -1.375) 1.375 2.242 ( 0.000 0.000 -2.200) 2.200 2.248 ( 0.000 0.000 1.652) 1.652 2.251 ( 0.000 0.000 -2.032) 2.032 2.279 ( 0.000 0.000 0.323) 0.323 2.301 ( 0.000 0.000 -2.520) 2.520 2.362 ( 0.000 0.000 -2.099) 2.099 2.406 ( 0.000 0.000 -0.991) 0.991 2.423 ( 0.000 0.000 3.110) 3.110 2.427 ( 0.000 0.000 -1.266) 1.266 2.471 ( 0.000 0.000 -1.470) 1.470 2.501 ( 0.000 0.000 2.695) 2.695 2.525 ( 0.000 0.000 1.439) 1.439 2.621 ( 0.000 0.000 1.319) 1.319 2.643 ( 0.000 0.000 -6.178) 6.178 2.644 ( 0.000 0.000 -3.450) 3.450 2.666 ( 0.000 0.000 1.041) 1.041 2.718 ( 0.000 0.000 -1.746) 1.746 2.820 ( 0.000 0.000 -0.443) 0.443 2.852 ( 0.000 0.000 5.469) 5.469 2.877 ( 0.000 0.000 0.673) 0.673 2.889 ( 0.000 0.000 -5.140) 5.140 2.911 ( 0.000 0.000 -0.940) 0.940 2.970 ( 0.000 0.000 -6.005) 6.005 3.041 ( 0.000 0.000 -1.687) 1.687 3.063 ( 0.000 0.000 -0.223) 0.223 3.075 ( 0.000 0.000 0.309) 0.309 3.132 ( 0.000 0.000 0.292) 0.292 3.172 ( 0.000 0.000 2.857) 2.857 3.262 ( 0.000 0.000 -2.015) 2.015 3.293 ( 0.000 0.000 -1.118) 1.118 3.305 ( 0.000 0.000 1.259) 1.259 3.320 ( 0.000 0.000 -2.454) 2.454 3.422 ( 0.000 0.000 -2.928) 2.928 3.464 ( 0.000 0.000 4.995) 4.995 3.526 ( 0.000 0.000 3.694) 3.694 3.603 ( 0.000 0.000 0.458) 0.458 3.610 ( 0.000 0.000 2.526) 2.526 3.625 ( 0.000 0.000 -0.500) 0.500 3.637 ( 0.000 0.000 -0.477) 0.477 3.639 ( 0.000 0.000 -2.897) 2.897 3.740 ( 0.000 0.000 2.537) 2.537 3.832 ( 0.000 0.000 -0.280) 0.280 3.844 ( 0.000 0.000 -0.358) 0.358 3.860 ( 0.000 0.000 -1.189) 1.189 3.885 ( 0.000 0.000 0.193) 0.193 3.886 ( 0.000 0.000 -1.704) 1.704 3.937 ( 0.000 0.000 0.465) 0.465 4.013 ( 0.000 0.000 0.294) 0.294 4.058 ( 0.000 0.000 2.283) 2.283 4.076 ( 0.000 0.000 2.673) 2.673 4.173 ( 0.000 0.000 -0.823) 0.823 4.212 ( 0.000 0.000 -1.412) 1.412 4.247 ( 0.000 0.000 -0.300) 0.300 4.281 ( 0.000 0.000 4.615) 4.615 4.317 ( 0.000 0.000 -1.970) 1.970 4.375 ( 0.000 0.000 3.036) 3.036 4.404 ( 0.000 0.000 1.997) 1.997 4.441 ( 0.000 0.000 2.447) 2.447 4.534 ( 0.000 0.000 -0.388) 0.388 4.548 ( 0.000 0.000 -0.990) 0.990 4.586 ( 0.000 0.000 -0.002) 0.002 4.605 ( 0.000 0.000 0.538) 0.538 4.632 ( 0.000 0.000 -0.576) 0.576 4.650 ( 0.000 0.000 -1.391) 1.391 4.696 ( 0.000 0.000 1.168) 1.168 4.737 ( 0.000 0.000 -2.315) 2.315 4.755 ( 0.000 0.000 -5.101) 5.101 4.785 ( 0.000 0.000 -3.293) 3.293 4.824 ( 0.000 0.000 -5.215) 5.215 4.840 ( 0.000 0.000 -0.200) 0.200 4.856 ( 0.000 0.000 -2.245) 2.245 4.913 ( 0.000 0.000 -0.886) 0.886 4.931 ( 0.000 0.000 -2.588) 2.588 4.947 ( 0.000 0.000 -4.202) 4.202 4.962 ( 0.000 0.000 -1.050) 1.050 5.000 ( 0.000 0.000 -2.118) 2.118 5.048 ( 0.000 0.000 -2.931) 2.931 5.053 ( 0.000 0.000 0.689) 0.689 5.104 ( 0.000 0.000 -6.965) 6.965 5.138 ( 0.000 0.000 2.834) 2.834 5.138 ( 0.000 0.000 0.485) 0.485 5.171 ( 0.000 0.000 5.654) 5.654 5.271 ( 0.000 0.000 -0.810) 0.810 5.340 ( 0.000 0.000 -1.947) 1.947 5.386 ( 0.000 0.000 3.774) 3.774 5.389 ( 0.000 0.000 3.364) 3.364 5.391 ( 0.000 0.000 2.538) 2.538 5.393 ( 0.000 0.000 -2.531) 2.531 5.635 ( 0.000 0.000 4.700) 4.700 5.644 ( 0.000 0.000 7.770) 7.770 5.806 ( 0.000 0.000 -3.861) 3.861 6.003 ( 0.000 0.000 -0.495) 0.495 6.027 ( 0.000 0.000 -5.212) 5.212 6.063 ( 0.000 0.000 -0.261) 0.261 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 10.036 0.000 6.845) 12.148 0.412 ( 13.282 0.000 6.398) 14.742 0.617 ( -11.559 0.000 -1.484) 11.654 0.690 ( -10.820 0.000 0.067) 10.821 0.803 ( -0.349 0.000 2.242) 2.269 0.843 ( 15.713 0.000 13.737) 20.871 0.870 ( 1.605 0.000 3.643) 3.981 0.883 ( -6.072 0.000 4.818) 7.751 0.914 ( -2.245 0.000 2.971) 3.724 1.067 ( -0.604 0.000 -2.456) 2.529 1.133 ( 0.890 0.000 2.505) 2.658 1.156 ( -3.525 0.000 -2.269) 4.192 1.161 ( 2.861 0.000 -1.074) 3.056 1.210 ( -1.090 0.000 -1.473) 1.832 1.270 ( -1.576 0.000 5.316) 5.544 1.280 ( 5.708 0.000 -4.483) 7.258 1.319 ( -2.361 0.000 4.748) 5.303 1.332 ( 1.746 0.000 -0.960) 1.992 1.413 ( 1.663 0.000 -1.230) 2.069 1.425 ( -0.609 0.000 0.925) 1.107 1.425 ( 2.753 0.000 2.766) 3.903 1.449 ( -1.387 0.000 -1.476) 2.025 1.489 ( -1.659 0.000 -2.371) 2.893 1.492 ( -3.769 0.000 -1.959) 4.248 1.521 ( -0.375 0.000 2.790) 2.815 1.577 ( -1.114 0.000 -4.818) 4.945 1.579 ( -4.692 0.000 2.380) 5.261 1.606 ( -1.262 0.000 -3.441) 3.665 1.635 ( -1.695 0.000 1.583) 2.319 1.691 ( 1.508 0.000 1.169) 1.908 1.696 ( -3.086 0.000 2.105) 3.736 1.752 ( 4.121 0.000 -1.175) 4.285 1.755 ( 0.410 0.000 1.828) 1.874 1.763 ( 1.986 0.000 -6.262) 6.569 1.820 ( -2.000 0.000 -1.425) 2.456 1.829 ( 2.292 0.000 -1.279) 2.624 1.839 ( -1.512 0.000 3.858) 4.143 1.878 ( -4.074 0.000 2.011) 4.544 1.883 ( 2.483 0.000 3.956) 4.671 1.937 ( 0.588 0.000 2.851) 2.911 1.943 ( -2.003 0.000 1.547) 2.531 1.968 ( -1.492 0.000 1.862) 2.386 1.970 ( 0.484 0.000 -1.022) 1.130 2.038 ( -0.232 0.000 3.458) 3.466 2.075 ( -0.483 0.000 0.980) 1.092 2.088 ( 0.996 0.000 1.334) 1.664 2.106 ( -1.632 0.000 3.265) 3.650 2.114 ( -1.438 0.000 2.377) 2.778 2.167 ( 1.446 0.000 1.095) 1.814 2.197 ( -0.579 0.000 2.969) 3.025 2.237 ( 0.854 0.000 -2.462) 2.606 2.261 ( -1.461 0.000 -1.932) 2.422 2.292 ( 3.759 0.000 -0.026) 3.759 2.302 ( 1.232 0.000 0.357) 1.283 2.346 ( 2.219 0.000 -1.015) 2.440 2.387 ( 1.468 0.000 -2.839) 3.196 2.400 ( -2.239 0.000 -0.174) 2.246 2.407 ( 1.244 0.000 -0.104) 1.249 2.423 ( -2.148 0.000 -1.480) 2.609 2.468 ( -2.930 0.000 1.342) 3.223 2.505 ( 3.250 0.000 1.124) 3.439 2.538 ( 0.406 0.000 1.217) 1.283 2.635 ( 0.681 0.000 -3.237) 3.308 2.658 ( 0.208 0.000 -0.303) 0.367 2.682 ( 4.233 0.000 -3.053) 5.219 2.716 ( 0.746 0.000 -0.534) 0.917 2.724 ( 1.478 0.000 0.813) 1.687 2.809 ( -4.008 0.000 2.435) 4.689 2.854 ( 3.065 0.000 -2.400) 3.893 2.873 ( 1.128 0.000 -2.044) 2.334 2.930 ( 1.448 0.000 -3.942) 4.200 2.963 ( 0.119 0.000 -3.536) 3.538 2.990 ( 3.369 0.000 2.076) 3.957 3.004 ( -3.511 0.000 -2.697) 4.427 3.025 ( -3.408 0.000 -3.988) 5.246 3.052 ( -2.608 0.000 1.339) 2.932 3.188 ( 3.643 0.000 -6.587) 7.528 3.188 ( 1.784 0.000 2.787) 3.309 3.237 ( -1.690 0.000 -4.739) 5.031 3.237 ( -2.216 0.000 1.099) 2.474 3.312 ( 1.124 0.000 0.775) 1.365 3.359 ( -3.347 0.000 0.409) 3.372 3.418 ( 3.496 0.000 -0.587) 3.545 3.464 ( -0.879 0.000 2.326) 2.487 3.557 ( 1.800 0.000 1.917) 2.630 3.593 ( -1.320 0.000 1.127) 1.736 3.608 ( -0.058 0.000 0.428) 0.432 3.616 ( -0.986 0.000 -1.094) 1.472 3.671 ( 3.365 0.000 -1.077) 3.533 3.714 ( 5.574 0.000 -1.256) 5.714 3.733 ( -1.902 0.000 -1.173) 2.235 3.811 ( -3.148 0.000 -0.881) 3.269 3.867 ( 0.520 0.000 -1.024) 1.148 3.872 ( 0.847 0.000 0.724) 1.114 3.883 ( 0.387 0.000 -0.888) 0.969 3.895 ( 3.057 0.000 0.685) 3.133 3.910 ( -1.809 0.000 0.056) 1.810 3.986 ( -4.632 0.000 2.434) 5.232 4.062 ( 3.243 0.000 -0.568) 3.293 4.100 ( 1.102 0.000 1.490) 1.853 4.143 ( -1.222 0.000 -0.558) 1.344 4.178 ( -2.804 0.000 0.805) 2.917 4.262 ( 0.205 0.000 3.882) 3.887 4.280 ( -0.034 0.000 0.789) 0.789 4.302 ( 0.376 0.000 1.836) 1.874 4.346 ( -2.369 0.000 2.667) 3.568 4.446 ( 5.788 0.000 1.119) 5.896 4.526 ( -0.741 0.000 0.036) 0.742 4.537 ( 0.704 0.000 -0.026) 0.705 4.556 ( -1.813 0.000 1.090) 2.116 4.558 ( -0.146 0.000 0.281) 0.317 4.580 ( -3.741 0.000 0.769) 3.820 4.600 ( 4.682 0.000 -2.262) 5.200 4.670 ( 1.796 0.000 -2.696) 3.239 4.705 ( -3.037 0.000 -2.306) 3.813 4.710 ( -3.217 0.000 -3.006) 4.403 4.766 ( 3.060 0.000 -2.073) 3.696 4.774 ( 1.990 0.000 -4.241) 4.685 4.816 ( -1.313 0.000 -4.134) 4.338 4.825 ( -2.270 0.000 -3.663) 4.310 4.866 ( 2.356 0.000 0.039) 2.357 4.908 ( -0.641 0.000 0.170) 0.663 4.964 ( 0.160 0.000 -1.210) 1.221 4.969 ( 2.737 0.000 -2.323) 3.590 4.997 ( -3.444 0.000 -0.548) 3.487 5.001 ( -0.055 0.000 -1.557) 1.558 5.027 ( 3.976 0.000 -3.153) 5.074 5.081 ( 2.112 0.000 -2.382) 3.183 5.111 ( -2.245 0.000 0.770) 2.373 5.139 ( -1.924 0.000 1.533) 2.461 5.159 ( 3.927 0.000 -5.278) 6.578 5.161 ( 2.252 0.000 1.822) 2.896 5.239 ( -3.781 0.000 0.844) 3.873 5.279 ( -7.144 0.000 -2.538) 7.581 5.354 ( 1.477 0.000 0.073) 1.479 5.362 ( 1.116 0.000 4.928) 5.053 5.383 ( -0.976 0.000 1.469) 1.763 5.400 ( -1.187 0.000 4.028) 4.199 5.648 ( 1.469 0.000 7.008) 7.161 5.673 ( -0.032 0.000 6.314) 6.314 5.865 ( 5.364 0.000 -5.058) 7.373 5.979 ( -4.322 0.000 -5.134) 6.711 6.018 ( 1.287 0.000 -0.439) 1.360 6.048 ( -1.272 0.000 -0.320) 1.312 ======================= Grid point 18 (9/24) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 6.308 10.841) 12.542 0.417 ( 0.000 8.897 10.995) 14.143 0.727 ( 0.000 -0.068 -0.118) 0.136 0.735 ( 0.000 -2.946 -0.521) 2.991 0.756 ( 0.000 10.029 12.925) 16.360 0.842 ( 0.000 -3.969 2.672) 4.785 0.889 ( 0.000 0.782 4.433) 4.502 0.941 ( 0.000 -2.225 5.538) 5.968 0.963 ( 0.000 2.428 1.570) 2.891 1.012 ( 0.000 4.740 -2.274) 5.258 1.080 ( 0.000 -1.494 1.923) 2.435 1.143 ( 0.000 -3.272 -2.890) 4.366 1.173 ( 0.000 0.770 0.628) 0.994 1.178 ( 0.000 -1.934 -0.550) 2.011 1.194 ( 0.000 -1.514 4.358) 4.614 1.274 ( 0.000 -5.435 3.805) 6.634 1.324 ( 0.000 0.476 1.652) 1.720 1.325 ( 0.000 -1.322 -2.625) 2.940 1.382 ( 0.000 2.614 -0.365) 2.640 1.403 ( 0.000 -1.708 -1.846) 2.515 1.462 ( 0.000 -0.377 -6.071) 6.083 1.484 ( 0.000 -0.463 4.309) 4.334 1.519 ( 0.000 -0.488 -0.012) 0.489 1.527 ( 0.000 -1.488 -0.828) 1.703 1.535 ( 0.000 -0.271 3.391) 3.402 1.576 ( 0.000 5.682 1.559) 5.892 1.609 ( 0.000 1.157 -1.342) 1.771 1.613 ( 0.000 1.093 -2.425) 2.660 1.640 ( 0.000 -2.553 -1.484) 2.953 1.671 ( 0.000 -2.272 -0.136) 2.276 1.720 ( 0.000 -1.435 1.781) 2.287 1.749 ( 0.000 -1.921 -0.263) 1.939 1.772 ( 0.000 -1.238 3.194) 3.426 1.787 ( 0.000 -2.226 -0.898) 2.400 1.814 ( 0.000 4.673 2.443) 5.273 1.866 ( 0.000 1.739 3.240) 3.677 1.889 ( 0.000 2.066 -0.262) 2.082 1.901 ( 0.000 -0.430 2.214) 2.255 1.909 ( 0.000 -1.037 4.897) 5.006 1.932 ( 0.000 -0.996 1.907) 2.152 1.941 ( 0.000 -2.751 -1.225) 3.011 1.967 ( 0.000 3.040 -1.833) 3.549 2.021 ( 0.000 -0.283 1.127) 1.162 2.032 ( 0.000 1.880 0.999) 2.129 2.047 ( 0.000 0.255 -3.661) 3.670 2.100 ( 0.000 2.037 -3.120) 3.726 2.101 ( 0.000 1.538 5.830) 6.030 2.132 ( 0.000 -2.585 5.892) 6.434 2.174 ( 0.000 1.567 0.375) 1.611 2.220 ( 0.000 -2.045 -1.256) 2.400 2.220 ( 0.000 0.060 2.103) 2.103 2.234 ( 0.000 0.205 -2.354) 2.363 2.247 ( 0.000 4.110 -1.649) 4.428 2.324 ( 0.000 1.995 -3.991) 4.462 2.328 ( 0.000 -4.239 -1.254) 4.421 2.363 ( 0.000 4.387 -1.385) 4.600 2.406 ( 0.000 -3.303 0.888) 3.420 2.432 ( 0.000 3.618 -0.109) 3.619 2.450 ( 0.000 1.357 1.217) 1.823 2.457 ( 0.000 -0.668 -3.458) 3.522 2.486 ( 0.000 1.058 -0.172) 1.072 2.548 ( 0.000 0.045 0.415) 0.418 2.588 ( 0.000 -2.764 1.139) 2.990 2.625 ( 0.000 -1.740 -0.763) 1.900 2.672 ( 0.000 2.828 -1.862) 3.386 2.691 ( 0.000 1.992 -1.552) 2.525 2.699 ( 0.000 0.603 -0.123) 0.615 2.799 ( 0.000 -0.781 1.853) 2.011 2.866 ( 0.000 -0.816 -2.103) 2.256 2.889 ( 0.000 1.993 3.922) 4.400 2.894 ( 0.000 0.008 -4.161) 4.161 2.976 ( 0.000 4.767 -0.116) 4.768 3.000 ( 0.000 0.573 -6.566) 6.591 3.037 ( 0.000 -1.888 1.115) 2.192 3.039 ( 0.000 -3.246 -0.209) 3.253 3.052 ( 0.000 1.229 -2.109) 2.441 3.113 ( 0.000 -1.466 -1.137) 1.855 3.185 ( 0.000 1.164 3.125) 3.334 3.245 ( 0.000 -1.717 -3.658) 4.041 3.289 ( 0.000 1.070 -0.158) 1.081 3.301 ( 0.000 -1.322 2.056) 2.444 3.359 ( 0.000 3.672 -1.194) 3.861 3.418 ( 0.000 0.378 0.224) 0.439 3.507 ( 0.000 3.344 0.841) 3.448 3.529 ( 0.000 -1.185 2.459) 2.730 3.563 ( 0.000 -4.900 -0.342) 4.912 3.584 ( 0.000 -1.359 -1.118) 1.760 3.613 ( 0.000 0.335 2.688) 2.709 3.615 ( 0.000 -1.262 -0.318) 1.301 3.663 ( 0.000 0.871 -3.421) 3.530 3.753 ( 0.000 1.224 2.125) 2.453 3.825 ( 0.000 -1.106 0.211) 1.126 3.855 ( 0.000 1.122 -0.582) 1.264 3.890 ( 0.000 3.259 -0.849) 3.368 3.904 ( 0.000 2.257 -2.293) 3.218 3.922 ( 0.000 2.235 -0.915) 2.415 3.936 ( 0.000 0.087 0.837) 0.841 4.017 ( 0.000 -1.069 2.129) 2.382 4.055 ( 0.000 -0.084 1.276) 1.279 4.061 ( 0.000 -1.420 2.917) 3.244 4.157 ( 0.000 -1.111 0.920) 1.442 4.170 ( 0.000 -3.651 -1.300) 3.875 4.220 ( 0.000 -2.851 -0.394) 2.878 4.254 ( 0.000 -1.466 3.776) 4.050 4.304 ( 0.000 -1.750 -1.438) 2.265 4.350 ( 0.000 -0.799 0.286) 0.848 4.405 ( 0.000 -3.337 0.348) 3.356 4.438 ( 0.000 1.966 3.602) 4.104 4.488 ( 0.000 -4.352 -0.316) 4.363 4.517 ( 0.000 -2.358 0.835) 2.501 4.555 ( 0.000 -2.129 -0.842) 2.289 4.596 ( 0.000 -0.396 -0.155) 0.425 4.606 ( 0.000 0.089 -0.775) 0.780 4.610 ( 0.000 -4.014 1.442) 4.265 4.655 ( 0.000 0.731 -0.395) 0.831 4.746 ( 0.000 1.157 -3.124) 3.331 4.760 ( 0.000 -3.844 -1.033) 3.980 4.795 ( 0.000 1.661 -2.106) 2.682 4.800 ( 0.000 1.235 -1.617) 2.035 4.829 ( 0.000 -0.381 -7.306) 7.316 4.896 ( 0.000 -0.736 -3.269) 3.351 4.932 ( 0.000 -1.122 -2.128) 2.405 4.946 ( 0.000 1.386 -2.091) 2.509 4.968 ( 0.000 -0.501 -2.585) 2.633 4.999 ( 0.000 2.035 -5.103) 5.494 5.006 ( 0.000 0.911 -0.608) 1.096 5.087 ( 0.000 4.623 -1.262) 4.793 5.098 ( 0.000 0.814 -5.045) 5.110 5.124 ( 0.000 2.881 -1.665) 3.328 5.152 ( 0.000 2.415 2.485) 3.465 5.162 ( 0.000 0.169 1.514) 1.523 5.197 ( 0.000 4.973 -1.264) 5.131 5.274 ( 0.000 0.352 -0.874) 0.942 5.347 ( 0.000 0.100 -0.512) 0.522 5.375 ( 0.000 -1.480 -0.912) 1.738 5.399 ( 0.000 0.699 2.134) 2.245 5.409 ( 0.000 1.939 4.495) 4.896 5.411 ( 0.000 1.526 2.407) 2.850 5.632 ( 0.000 -0.024 4.282) 4.282 5.650 ( 0.000 0.900 7.501) 7.555 5.824 ( 0.000 1.743 -3.544) 3.949 5.994 ( 0.000 -0.752 -0.601) 0.963 5.995 ( 0.000 -2.929 -4.972) 5.770 6.050 ( 0.000 -1.293 -0.577) 1.416 ======================= Grid point 19 (10/24) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 1.490 5.279 13.555) 14.623 0.467 ( 1.946 0.456 5.494) 5.846 0.580 ( -1.120 1.159 5.660) 5.885 0.729 ( -3.560 -0.314 1.680) 3.949 0.806 ( -3.299 0.691 4.183) 5.372 0.841 ( -4.723 -2.837 7.423) 9.245 0.896 ( 2.558 2.934 0.960) 4.009 0.942 ( -2.549 1.893 2.478) 4.028 0.968 ( 6.683 5.438 5.545) 10.246 1.038 ( 5.849 0.678 -0.482) 5.908 1.091 ( -2.012 -3.831 0.044) 4.328 1.142 ( 0.464 0.502 0.754) 1.017 1.153 ( -0.397 -1.001 0.174) 1.091 1.184 ( -0.225 -1.469 -2.486) 2.897 1.256 ( 3.220 -0.076 0.704) 3.297 1.291 ( 1.572 -0.116 1.176) 1.967 1.345 ( 0.502 -0.702 -0.074) 0.867 1.368 ( -0.023 1.570 0.422) 1.626 1.398 ( 2.289 0.543 -2.466) 3.409 1.410 ( 1.184 -2.185 0.723) 2.588 1.448 ( -1.470 -0.053 2.268) 2.703 1.458 ( -1.088 1.391 -2.268) 2.875 1.483 ( -2.044 1.138 5.033) 5.550 1.488 ( -0.891 0.648 -0.359) 1.159 1.522 ( -1.110 -0.512 0.457) 1.305 1.566 ( -2.984 -0.412 -0.303) 3.027 1.594 ( 0.621 2.418 -0.994) 2.687 1.615 ( -2.206 1.374 -0.696) 2.691 1.641 ( 1.446 0.223 0.881) 1.708 1.682 ( -2.535 -0.328 0.454) 2.596 1.713 ( 2.018 0.667 0.902) 2.309 1.732 ( 2.060 -2.306 -2.120) 3.749 1.763 ( -1.466 1.181 1.108) 2.184 1.774 ( 0.188 -0.781 -0.338) 0.871 1.797 ( 0.531 -0.739 -0.890) 1.273 1.813 ( -1.884 -0.211 -0.163) 1.903 1.855 ( -1.463 0.130 -0.713) 1.632 1.862 ( -1.288 0.557 0.736) 1.584 1.890 ( -2.335 0.602 -1.710) 2.956 1.916 ( -4.065 -0.463 1.194) 4.262 1.956 ( 2.744 -1.171 3.879) 4.894 1.978 ( 1.912 1.467 2.713) 3.629 2.009 ( -1.985 1.439 2.710) 3.654 2.012 ( 0.670 -2.043 0.418) 2.190 2.049 ( -0.257 0.719 4.331) 4.397 2.082 ( -1.697 1.390 -1.624) 2.729 2.119 ( 1.092 -0.838 -0.055) 1.377 2.150 ( -1.585 1.023 3.511) 3.986 2.173 ( 0.481 -1.454 1.436) 2.099 2.191 ( -0.306 0.911 3.218) 3.359 2.222 ( 0.717 -0.003 -1.963) 2.090 2.250 ( -0.749 1.569 -0.485) 1.806 2.290 ( 2.231 -1.219 -1.812) 3.122 2.322 ( -0.118 -3.668 -0.462) 3.699 2.349 ( 3.161 1.557 0.219) 3.530 2.377 ( -0.090 0.329 0.927) 0.988 2.403 ( 0.091 -0.151 -0.684) 0.707 2.420 ( -2.205 0.066 -0.388) 2.240 2.446 ( 1.004 2.950 -3.838) 4.944 2.472 ( -1.515 2.733 -1.562) 3.493 2.529 ( 2.874 0.286 -0.214) 2.896 2.569 ( 1.204 0.551 0.055) 1.325 2.576 ( 0.078 -3.738 -0.136) 3.742 2.606 ( -1.274 -2.541 -0.794) 2.951 2.688 ( 1.203 -0.374 -2.341) 2.658 2.712 ( 1.017 -0.526 -0.786) 1.389 2.730 ( 2.134 2.133 -0.675) 3.092 2.804 ( -1.948 -0.218 0.509) 2.025 2.884 ( 2.341 2.181 -1.760) 3.652 2.904 ( 1.873 1.212 -1.313) 2.588 2.949 ( 0.922 0.878 -1.005) 1.622 2.968 ( 0.531 0.857 -3.099) 3.259 2.975 ( -1.939 -0.675 -1.006) 2.287 3.025 ( -0.939 0.882 -0.382) 1.343 3.044 ( -0.611 1.713 -1.131) 2.142 3.061 ( -1.845 1.543 -2.801) 3.692 3.136 ( 2.684 -3.539 -2.181) 4.948 3.161 ( 0.285 -2.688 -0.463) 2.742 3.242 ( -0.280 0.738 0.294) 0.842 3.256 ( -0.505 0.882 0.820) 1.306 3.319 ( 0.241 0.394 0.295) 0.548 3.362 ( -3.477 0.088 0.475) 3.510 3.421 ( 3.556 0.681 0.292) 3.632 3.471 ( -1.423 0.649 2.733) 3.148 3.550 ( 0.545 -1.420 0.941) 1.789 3.568 ( -1.038 -1.286 0.178) 1.662 3.598 ( 0.177 -1.755 -0.599) 1.863 3.603 ( -0.159 -1.464 -0.451) 1.540 3.652 ( 3.501 -1.324 0.716) 3.810 3.685 ( 1.401 0.150 -1.071) 1.770 3.762 ( -0.130 0.967 -0.445) 1.072 3.783 ( -2.554 -0.560 -0.263) 2.628 3.868 ( 0.888 0.194 -0.139) 0.920 3.894 ( -1.201 0.480 0.372) 1.346 3.905 ( 1.059 3.032 -0.680) 3.283 3.930 ( -0.468 2.057 -0.086) 2.111 3.940 ( 1.919 1.981 -1.866) 3.330 3.992 ( -2.970 0.316 1.739) 3.456 4.072 ( 2.604 0.229 -0.357) 2.638 4.091 ( 2.068 -0.852 1.953) 2.970 4.129 ( -1.612 -1.254 0.462) 2.094 4.152 ( -1.995 -1.895 1.615) 3.190 4.246 ( 0.703 -1.887 1.451) 2.482 4.261 ( 0.515 -1.640 1.513) 2.290 4.282 ( 0.157 -1.673 0.057) 1.681 4.330 ( -2.160 -1.592 1.809) 3.236 4.420 ( 2.413 -2.155 1.277) 3.478 4.469 ( -1.492 -4.562 -0.044) 4.800 4.505 ( 1.131 -1.390 0.457) 1.850 4.534 ( 0.345 -2.182 -0.387) 2.243 4.555 ( 2.721 -2.765 -1.522) 4.167 4.588 ( -0.223 -0.072 0.445) 0.503 4.606 ( -0.337 2.029 -0.482) 2.112 4.621 ( 0.323 -1.857 -1.780) 2.593 4.691 ( -0.828 -0.976 -2.742) 3.026 4.697 ( -0.296 -1.029 -1.912) 2.192 4.745 ( 0.366 1.015 -1.235) 1.640 4.788 ( -0.911 -0.552 -1.973) 2.242 4.822 ( 0.357 0.147 -6.595) 6.607 4.851 ( -2.163 1.130 -4.427) 5.055 4.871 ( 2.609 0.393 1.134) 2.872 4.929 ( -0.025 0.406 -1.452) 1.508 4.938 ( 0.006 0.002 -0.493) 0.493 4.969 ( -3.198 0.203 -0.043) 3.204 5.013 ( 4.115 -0.683 -2.106) 4.673 5.045 ( 2.348 2.064 -4.167) 5.209 5.073 ( -0.457 0.972 -1.685) 1.998 5.096 ( -0.575 1.123 -2.268) 2.595 5.113 ( 0.203 2.030 -0.664) 2.145 5.124 ( -0.532 1.876 -0.303) 1.974 5.146 ( -1.540 0.204 1.518) 2.172 5.212 ( -4.544 -0.770 -0.126) 4.610 5.232 ( -0.357 1.909 -1.998) 2.787 5.288 ( -2.849 0.654 -1.272) 3.188 5.356 ( 2.175 1.813 0.989) 2.999 5.393 ( -0.382 1.575 1.974) 2.554 5.417 ( 0.285 2.645 3.619) 4.492 5.433 ( -0.632 3.160 3.816) 4.995 5.657 ( 1.409 0.687 6.200) 6.395 5.671 ( 0.693 -0.244 6.005) 6.049 5.864 ( 3.838 0.161 -4.715) 6.081 5.954 ( -3.648 -2.220 -4.991) 6.569 6.007 ( 1.144 -0.999 -0.538) 1.611 6.035 ( -1.256 -1.255 -0.481) 1.840 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 5.516 9.564) 11.041 0.554 ( 0.000 0.192 8.698) 8.701 0.670 ( 0.000 -1.064 -1.775) 2.070 0.681 ( 0.000 -1.178 -1.512) 1.917 0.809 ( 0.000 2.735 2.728) 3.863 0.878 ( 0.000 -1.336 9.384) 9.479 0.890 ( 0.000 -1.348 8.531) 8.637 0.951 ( 0.000 0.238 -1.765) 1.781 0.974 ( 0.000 0.124 1.082) 1.089 1.053 ( 0.000 -1.398 0.396) 1.453 1.060 ( 0.000 0.515 0.504) 0.721 1.116 ( 0.000 -4.301 -2.173) 4.819 1.123 ( 0.000 3.976 0.740) 4.044 1.188 ( 0.000 -1.824 0.922) 2.044 1.236 ( 0.000 1.861 -3.820) 4.250 1.269 ( 0.000 -1.904 -3.871) 4.314 1.279 ( 0.000 5.128 0.146) 5.130 1.315 ( 0.000 -2.334 -0.344) 2.359 1.361 ( 0.000 5.324 1.374) 5.498 1.469 ( 0.000 -0.338 1.445) 1.484 1.469 ( 0.000 2.075 0.579) 2.154 1.476 ( 0.000 1.313 -2.254) 2.608 1.505 ( 0.000 -4.044 0.959) 4.157 1.523 ( 0.000 0.385 3.118) 3.141 1.534 ( 0.000 0.659 0.019) 0.659 1.548 ( 0.000 -3.416 -4.048) 5.297 1.575 ( 0.000 -1.131 -2.250) 2.518 1.604 ( 0.000 -2.768 0.342) 2.789 1.679 ( 0.000 0.097 -0.296) 0.311 1.706 ( 0.000 -2.439 1.952) 3.124 1.726 ( 0.000 2.981 2.052) 3.619 1.733 ( 0.000 3.830 0.295) 3.842 1.746 ( 0.000 -1.041 -0.009) 1.041 1.765 ( 0.000 5.762 0.641) 5.798 1.851 ( 0.000 -1.407 -0.123) 1.412 1.869 ( 0.000 -4.712 1.686) 5.005 1.870 ( 0.000 -2.097 3.459) 4.045 1.880 ( 0.000 -2.048 0.202) 2.058 1.915 ( 0.000 1.559 3.136) 3.502 1.923 ( 0.000 0.451 3.033) 3.067 1.934 ( 0.000 1.768 1.319) 2.206 1.949 ( 0.000 -0.431 1.290) 1.361 2.059 ( 0.000 1.142 1.152) 1.622 2.079 ( 0.000 -1.337 5.926) 6.075 2.086 ( 0.000 2.840 -0.465) 2.878 2.108 ( 0.000 3.262 0.223) 3.270 2.134 ( 0.000 0.763 -1.229) 1.447 2.143 ( 0.000 2.555 1.744) 3.093 2.185 ( 0.000 -1.251 -0.528) 1.358 2.186 ( 0.000 -2.119 -0.995) 2.341 2.205 ( 0.000 -0.461 1.473) 1.543 2.231 ( 0.000 -4.404 -2.024) 4.847 2.269 ( 0.000 0.780 -1.484) 1.677 2.288 ( 0.000 1.741 -1.710) 2.441 2.352 ( 0.000 1.781 2.041) 2.709 2.384 ( 0.000 -0.080 2.293) 2.294 2.391 ( 0.000 2.436 -1.357) 2.789 2.435 ( 0.000 -2.567 -0.841) 2.701 2.461 ( 0.000 -1.437 -0.544) 1.536 2.481 ( 0.000 -3.598 2.200) 4.218 2.520 ( 0.000 1.934 1.054) 2.202 2.531 ( 0.000 2.540 -3.634) 4.434 2.561 ( 0.000 0.757 -2.283) 2.405 2.582 ( 0.000 -2.165 0.169) 2.171 2.727 ( 0.000 2.687 -1.499) 3.077 2.743 ( 0.000 3.061 -1.298) 3.325 2.763 ( 0.000 2.645 -0.559) 2.704 2.784 ( 0.000 -1.199 0.927) 1.516 2.862 ( 0.000 1.577 -1.556) 2.215 2.893 ( 0.000 0.251 -1.670) 1.689 2.910 ( 0.000 -0.291 1.963) 1.984 2.941 ( 0.000 -5.014 -0.757) 5.071 2.980 ( 0.000 -1.468 -0.680) 1.618 2.989 ( 0.000 -1.845 -1.406) 2.319 3.060 ( 0.000 1.603 -2.338) 2.835 3.086 ( 0.000 -1.234 -3.803) 3.998 3.121 ( 0.000 5.123 -0.421) 5.140 3.200 ( 0.000 -2.721 -2.669) 3.811 3.217 ( 0.000 2.074 3.841) 4.365 3.266 ( 0.000 -2.389 3.822) 4.507 3.342 ( 0.000 4.076 -0.245) 4.083 3.436 ( 0.000 3.754 -2.028) 4.267 3.441 ( 0.000 -5.487 0.438) 5.505 3.448 ( 0.000 2.599 0.815) 2.724 3.499 ( 0.000 -2.743 -0.411) 2.774 3.522 ( 0.000 -4.208 -0.595) 4.250 3.574 ( 0.000 2.777 -1.492) 3.153 3.604 ( 0.000 -0.437 0.567) 0.716 3.627 ( 0.000 1.212 2.199) 2.511 3.659 ( 0.000 -1.291 -2.200) 2.550 3.784 ( 0.000 1.703 1.331) 2.161 3.811 ( 0.000 -0.742 0.603) 0.957 3.883 ( 0.000 1.278 -1.229) 1.773 3.903 ( 0.000 -0.830 -1.979) 2.146 3.945 ( 0.000 0.719 1.479) 1.645 3.952 ( 0.000 0.456 0.360) 0.581 3.990 ( 0.000 4.071 0.554) 4.109 4.020 ( 0.000 1.433 2.132) 2.569 4.029 ( 0.000 -1.336 3.013) 3.296 4.046 ( 0.000 1.571 0.051) 1.572 4.082 ( 0.000 -4.691 -0.795) 4.758 4.137 ( 0.000 -5.026 -0.528) 5.053 4.158 ( 0.000 1.730 2.320) 2.894 4.231 ( 0.000 -4.831 0.690) 4.880 4.262 ( 0.000 2.369 -0.125) 2.372 4.333 ( 0.000 -3.897 -2.209) 4.480 4.354 ( 0.000 1.056 -0.970) 1.434 4.394 ( 0.000 -3.467 -0.295) 3.479 4.468 ( 0.000 1.127 4.104) 4.256 4.488 ( 0.000 -0.878 2.158) 2.330 4.525 ( 0.000 -0.937 -0.701) 1.170 4.532 ( 0.000 -2.153 1.841) 2.833 4.615 ( 0.000 1.876 -0.992) 2.122 4.637 ( 0.000 0.737 -0.833) 1.112 4.676 ( 0.000 0.985 -0.944) 1.365 4.696 ( 0.000 -2.065 -1.229) 2.404 4.769 ( 0.000 1.308 -5.297) 5.457 4.803 ( 0.000 -1.880 -7.384) 7.619 4.820 ( 0.000 0.841 -0.409) 0.935 4.835 ( 0.000 0.451 -0.804) 0.922 4.879 ( 0.000 0.927 -2.590) 2.751 4.915 ( 0.000 -1.289 -2.359) 2.688 4.947 ( 0.000 -0.313 -2.450) 2.470 4.960 ( 0.000 -0.959 -2.532) 2.707 4.995 ( 0.000 0.482 -1.853) 1.914 5.014 ( 0.000 -0.792 -1.066) 1.328 5.118 ( 0.000 0.536 -1.221) 1.334 5.120 ( 0.000 0.299 -0.170) 0.344 5.180 ( 0.000 1.214 -2.138) 2.458 5.184 ( 0.000 1.576 -1.715) 2.330 5.223 ( 0.000 3.794 -1.306) 4.013 5.272 ( 0.000 0.298 -2.709) 2.725 5.291 ( 0.000 1.500 -0.928) 1.763 5.333 ( 0.000 -2.450 -0.916) 2.616 5.361 ( 0.000 2.272 0.454) 2.316 5.404 ( 0.000 -0.859 0.555) 1.023 5.435 ( 0.000 0.670 5.001) 5.045 5.437 ( 0.000 0.502 6.200) 6.220 5.650 ( 0.000 1.827 4.408) 4.772 5.671 ( 0.000 0.406 5.986) 6.000 5.867 ( 0.000 2.342 -3.646) 4.333 5.925 ( 0.000 -3.547 -4.640) 5.840 5.986 ( 0.000 0.420 -0.864) 0.961 6.015 ( 0.000 -2.001 -0.838) 2.170 ======================= Grid point 22 (12/24) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -0.271 4.756 8.828) 10.031 0.549 ( -3.066 6.244 9.764) 11.988 0.610 ( 4.742 0.948 9.308) 10.490 0.698 ( 0.541 -1.904 4.978) 5.357 0.770 ( -2.428 -1.875 8.144) 8.703 0.814 ( -5.321 -1.157 9.683) 11.109 0.900 ( 0.525 -2.741 4.544) 5.333 0.928 ( -2.110 -4.724 -0.103) 5.175 0.990 ( -0.241 0.956 3.922) 4.045 1.013 ( -2.247 1.490 2.354) 3.580 1.120 ( 3.642 1.327 -0.679) 3.935 1.152 ( 0.783 0.456 0.140) 0.917 1.168 ( 3.874 -0.104 -6.339) 7.429 1.202 ( 0.067 0.263 -4.189) 4.198 1.254 ( 2.013 -0.001 -1.354) 2.426 1.273 ( 0.985 -0.241 0.974) 1.406 1.325 ( 3.097 1.927 1.808) 4.071 1.380 ( 2.893 -0.957 0.780) 3.145 1.391 ( 1.926 2.249 3.725) 4.759 1.411 ( -4.075 0.295 1.773) 4.453 1.433 ( -0.302 -1.568 1.526) 2.209 1.474 ( -0.992 -2.536 1.747) 3.235 1.486 ( -1.316 -0.167 2.270) 2.629 1.503 ( -1.465 1.929 -1.185) 2.697 1.542 ( 3.306 2.508 -0.954) 4.258 1.584 ( 0.684 -0.287 -2.213) 2.334 1.595 ( 2.133 -1.579 -0.281) 2.669 1.626 ( 0.998 -0.128 0.376) 1.074 1.666 ( -1.278 -0.094 3.511) 3.737 1.678 ( -0.115 -0.687 -3.197) 3.272 1.717 ( -3.638 2.643 0.366) 4.512 1.729 ( -2.090 0.966 -0.489) 2.354 1.759 ( 0.282 1.616 -0.888) 1.865 1.796 ( 1.680 0.811 -0.652) 1.976 1.807 ( 0.520 0.779 -0.668) 1.150 1.813 ( -3.163 -0.870 0.018) 3.281 1.864 ( -0.031 0.271 -0.500) 0.570 1.879 ( -1.306 1.043 0.733) 1.825 1.901 ( -1.760 2.546 2.319) 3.867 1.911 ( -1.804 -1.479 3.228) 3.982 1.913 ( 0.553 -1.838 1.451) 2.406 1.973 ( 1.285 -0.338 3.074) 3.349 2.001 ( -2.240 0.629 -0.207) 2.336 2.045 ( 0.198 -1.538 1.388) 2.081 2.087 ( -2.180 0.990 1.369) 2.758 2.094 ( 0.160 2.694 -0.075) 2.700 2.125 ( -0.939 -0.214 -0.107) 0.969 2.133 ( -1.605 2.346 -0.885) 2.977 2.182 ( 0.332 -1.777 0.906) 2.022 2.195 ( -0.553 -1.308 -0.259) 1.443 2.221 ( 1.144 -2.666 -1.770) 3.398 2.235 ( 1.727 -1.250 3.240) 3.879 2.256 ( -0.546 0.562 -1.202) 1.435 2.295 ( -1.278 1.888 1.689) 2.837 2.357 ( 1.971 -0.502 -1.009) 2.270 2.369 ( 0.598 -2.463 -3.219) 4.097 2.404 ( 0.861 2.060 0.046) 2.233 2.425 ( -1.237 0.661 -2.290) 2.685 2.480 ( 0.253 -2.750 2.124) 3.484 2.487 ( -0.328 -2.288 2.711) 3.563 2.507 ( -0.582 0.630 -1.386) 1.630 2.524 ( -2.267 -0.928 -0.897) 2.609 2.573 ( 2.591 1.462 -2.929) 4.175 2.603 ( 0.017 0.788 -2.624) 2.740 2.708 ( 0.088 1.688 -2.045) 2.653 2.715 ( -0.058 0.465 -1.443) 1.518 2.777 ( 1.280 1.084 -3.826) 4.178 2.810 ( -0.528 1.371 -2.337) 2.760 2.902 ( 2.030 -0.132 1.662) 2.627 2.921 ( 2.269 1.092 -2.804) 3.768 2.942 ( -1.044 -1.885 0.398) 2.191 2.965 ( -1.728 -0.379 -2.171) 2.801 2.982 ( 3.615 1.360 0.158) 3.865 3.031 ( 3.956 -3.331 -0.084) 5.172 3.046 ( -0.870 1.095 -1.965) 2.412 3.080 ( -0.376 -1.265 -2.228) 2.589 3.121 ( -0.141 2.194 -0.439) 2.242 3.135 ( -2.503 0.872 -0.013) 2.650 3.256 ( 0.308 0.602 3.585) 3.648 3.262 ( 0.692 -0.359 3.051) 3.149 3.330 ( -1.059 0.834 1.344) 1.903 3.359 ( -3.426 -0.486 1.556) 3.794 3.449 ( 1.265 1.631 -0.816) 2.219 3.470 ( -0.393 -0.708 0.984) 1.275 3.512 ( 1.095 -1.331 -0.337) 1.756 3.527 ( 0.047 -2.480 -0.619) 2.556 3.569 ( -0.311 -0.464 -0.042) 0.560 3.585 ( -1.632 -0.336 0.344) 1.702 3.650 ( 3.435 0.611 0.071) 3.490 3.693 ( 0.351 0.251 -0.562) 0.708 3.781 ( -0.406 0.949 -0.004) 1.032 3.788 ( -1.586 0.344 -0.360) 1.663 3.866 ( 0.550 -0.373 0.052) 0.667 3.897 ( -2.012 0.012 0.916) 2.210 3.959 ( 1.964 0.474 -0.583) 2.103 3.972 ( -0.397 2.383 0.624) 2.496 3.983 ( 0.358 1.707 0.264) 1.764 3.994 ( -0.467 0.576 -0.991) 1.238 4.054 ( 1.517 -0.658 1.511) 2.240 4.082 ( -0.694 -2.453 0.496) 2.597 4.098 ( 3.047 1.797 1.131) 3.713 4.144 ( -1.277 0.979 1.798) 2.413 4.177 ( 2.184 -4.230 0.023) 4.761 4.211 ( -1.275 -3.905 0.940) 4.214 4.260 ( 1.240 0.070 -1.705) 2.110 4.305 ( -1.451 -0.138 -0.446) 1.524 4.376 ( -0.736 -3.404 0.544) 3.525 4.389 ( -1.836 -1.066 2.068) 2.964 4.474 ( 4.872 -1.338 -2.908) 5.829 4.503 ( -0.191 -0.165 1.276) 1.301 4.516 ( -0.761 -1.112 0.444) 1.419 4.551 ( 0.034 -1.515 0.060) 1.516 4.640 ( 1.211 1.633 -1.233) 2.378 4.646 ( 0.411 1.462 -0.760) 1.699 4.688 ( -0.126 0.323 -2.207) 2.234 4.691 ( 0.261 -0.011 -2.086) 2.102 4.740 ( 0.469 -0.958 -3.045) 3.226 4.791 ( -2.888 -0.477 -3.110) 4.271 4.810 ( 0.701 0.239 -2.501) 2.608 4.861 ( 4.162 -0.348 -1.475) 4.429 4.878 ( -3.853 0.573 -1.988) 4.373 4.928 ( 2.045 -0.394 -0.782) 2.224 4.958 ( 0.664 0.255 -1.700) 1.843 4.961 ( 0.135 0.837 -0.539) 1.005 5.010 ( 0.126 0.311 0.372) 0.501 5.027 ( 0.779 -2.345 -0.986) 2.661 5.088 ( -1.917 1.069 -4.010) 4.571 5.103 ( -2.483 0.141 -3.692) 4.452 5.129 ( -1.118 -0.399 1.228) 1.708 5.165 ( -3.627 0.245 -1.504) 3.934 5.183 ( 0.204 1.462 -2.274) 2.711 5.216 ( -3.190 1.557 -0.130) 3.552 5.255 ( 0.422 0.414 -1.373) 1.495 5.295 ( -2.301 0.061 -0.453) 2.346 5.411 ( 1.926 2.124 0.481) 2.907 5.421 ( 0.430 0.776 2.162) 2.337 5.468 ( 2.640 2.815 4.694) 6.077 5.496 ( 1.323 1.440 3.628) 4.121 5.655 ( 0.782 -0.009 4.402) 4.471 5.671 ( -0.252 -0.483 5.334) 5.362 5.878 ( 1.010 1.118 -3.918) 4.198 5.907 ( -1.427 -1.979 -4.479) 5.101 5.989 ( 0.377 -0.347 -0.795) 0.946 6.004 ( -0.847 -1.566 -0.764) 1.937 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 0.000 0.000 14.045) 14.045 0.600 ( 0.000 0.000 14.626) 14.626 0.745 ( 0.000 0.000 -1.065) 1.065 0.795 ( 0.000 0.000 3.095) 3.095 0.879 ( 0.000 0.000 -5.934) 5.934 0.880 ( 0.000 0.000 -2.360) 2.360 0.918 ( 0.000 0.000 -1.686) 1.686 0.957 ( 0.000 0.000 1.075) 1.075 1.001 ( 0.000 0.000 1.714) 1.714 1.019 ( 0.000 0.000 14.393) 14.393 1.054 ( 0.000 0.000 -4.247) 4.247 1.093 ( 0.000 0.000 -9.684) 9.684 1.198 ( 0.000 0.000 -6.122) 6.122 1.199 ( 0.000 0.000 -0.081) 0.081 1.202 ( 0.000 0.000 4.881) 4.881 1.291 ( 0.000 0.000 2.183) 2.183 1.353 ( 0.000 0.000 0.720) 0.720 1.354 ( 0.000 0.000 4.619) 4.619 1.376 ( 0.000 0.000 -1.550) 1.550 1.472 ( 0.000 0.000 -0.647) 0.647 1.477 ( 0.000 0.000 -2.686) 2.686 1.489 ( 0.000 0.000 1.579) 1.579 1.495 ( 0.000 0.000 2.709) 2.709 1.533 ( 0.000 0.000 -1.692) 1.692 1.537 ( 0.000 0.000 0.865) 0.865 1.594 ( 0.000 0.000 -4.769) 4.769 1.610 ( 0.000 0.000 -2.681) 2.681 1.612 ( 0.000 0.000 1.570) 1.570 1.635 ( 0.000 0.000 2.532) 2.532 1.640 ( 0.000 0.000 -0.914) 0.914 1.723 ( 0.000 0.000 -2.316) 2.316 1.742 ( 0.000 0.000 0.462) 0.462 1.820 ( 0.000 0.000 0.875) 0.875 1.846 ( 0.000 0.000 2.316) 2.316 1.861 ( 0.000 0.000 0.627) 0.627 1.880 ( 0.000 0.000 -2.071) 2.071 1.881 ( 0.000 0.000 -3.598) 3.598 1.897 ( 0.000 0.000 5.742) 5.742 1.911 ( 0.000 0.000 6.658) 6.658 1.929 ( 0.000 0.000 0.062) 0.062 1.971 ( 0.000 0.000 -0.433) 0.433 2.028 ( 0.000 0.000 1.101) 1.101 2.036 ( 0.000 0.000 -0.756) 0.756 2.039 ( 0.000 0.000 5.323) 5.323 2.091 ( 0.000 0.000 -1.191) 1.191 2.094 ( 0.000 0.000 7.503) 7.503 2.136 ( 0.000 0.000 4.297) 4.297 2.148 ( 0.000 0.000 1.542) 1.542 2.154 ( 0.000 0.000 -2.173) 2.173 2.177 ( 0.000 0.000 -0.993) 0.993 2.233 ( 0.000 0.000 2.972) 2.972 2.244 ( 0.000 0.000 3.874) 3.874 2.251 ( 0.000 0.000 -2.355) 2.355 2.259 ( 0.000 0.000 1.907) 1.907 2.283 ( 0.000 0.000 -6.584) 6.584 2.353 ( 0.000 0.000 2.715) 2.715 2.372 ( 0.000 0.000 -4.292) 4.292 2.397 ( 0.000 0.000 -6.881) 6.881 2.428 ( 0.000 0.000 5.162) 5.162 2.471 ( 0.000 0.000 0.409) 0.409 2.494 ( 0.000 0.000 -7.367) 7.367 2.551 ( 0.000 0.000 2.565) 2.565 2.556 ( 0.000 0.000 -0.255) 0.255 2.629 ( 0.000 0.000 -0.967) 0.967 2.636 ( 0.000 0.000 3.012) 3.012 2.668 ( 0.000 0.000 -0.169) 0.169 2.737 ( 0.000 0.000 3.149) 3.149 2.775 ( 0.000 0.000 -6.691) 6.691 2.790 ( 0.000 0.000 -2.557) 2.557 2.851 ( 0.000 0.000 -0.756) 0.756 2.857 ( 0.000 0.000 -4.614) 4.614 2.903 ( 0.000 0.000 1.252) 1.252 2.987 ( 0.000 0.000 4.442) 4.442 2.997 ( 0.000 0.000 -2.432) 2.432 3.061 ( 0.000 0.000 -1.361) 1.361 3.074 ( 0.000 0.000 1.420) 1.420 3.094 ( 0.000 0.000 -3.759) 3.759 3.201 ( 0.000 0.000 -1.229) 1.229 3.251 ( 0.000 0.000 0.563) 0.563 3.277 ( 0.000 0.000 -0.117) 0.117 3.288 ( 0.000 0.000 -1.021) 1.021 3.318 ( 0.000 0.000 -0.301) 0.301 3.399 ( 0.000 0.000 2.002) 2.002 3.525 ( 0.000 0.000 0.376) 0.376 3.567 ( 0.000 0.000 0.537) 0.537 3.589 ( 0.000 0.000 -1.973) 1.973 3.617 ( 0.000 0.000 -0.394) 0.394 3.623 ( 0.000 0.000 -0.528) 0.528 3.650 ( 0.000 0.000 4.151) 4.151 3.676 ( 0.000 0.000 4.527) 4.527 3.797 ( 0.000 0.000 -2.962) 2.962 3.811 ( 0.000 0.000 4.882) 4.882 3.823 ( 0.000 0.000 -2.111) 2.111 3.853 ( 0.000 0.000 -0.028) 0.028 3.859 ( 0.000 0.000 -1.100) 1.100 3.894 ( 0.000 0.000 1.107) 1.107 3.942 ( 0.000 0.000 -0.566) 0.566 3.988 ( 0.000 0.000 -2.667) 2.667 4.108 ( 0.000 0.000 2.664) 2.664 4.133 ( 0.000 0.000 3.260) 3.260 4.164 ( 0.000 0.000 -0.441) 0.441 4.196 ( 0.000 0.000 0.263) 0.263 4.239 ( 0.000 0.000 -0.899) 0.899 4.269 ( 0.000 0.000 -2.870) 2.870 4.390 ( 0.000 0.000 6.571) 6.571 4.447 ( 0.000 0.000 4.376) 4.376 4.460 ( 0.000 0.000 3.904) 3.904 4.489 ( 0.000 0.000 2.555) 2.555 4.524 ( 0.000 0.000 -1.294) 1.294 4.542 ( 0.000 0.000 1.418) 1.418 4.579 ( 0.000 0.000 -1.241) 1.241 4.606 ( 0.000 0.000 -0.752) 0.752 4.612 ( 0.000 0.000 -1.475) 1.475 4.617 ( 0.000 0.000 -1.893) 1.893 4.622 ( 0.000 0.000 -6.047) 6.047 4.660 ( 0.000 0.000 -4.654) 4.654 4.678 ( 0.000 0.000 -3.919) 3.919 4.694 ( 0.000 0.000 -5.706) 5.706 4.815 ( 0.000 0.000 2.032) 2.032 4.842 ( 0.000 0.000 0.667) 0.667 4.850 ( 0.000 0.000 1.501) 1.501 4.874 ( 0.000 0.000 -2.985) 2.985 4.889 ( 0.000 0.000 -1.900) 1.900 4.890 ( 0.000 0.000 -1.453) 1.453 4.955 ( 0.000 0.000 -3.124) 3.124 4.962 ( 0.000 0.000 0.608) 0.608 4.978 ( 0.000 0.000 -5.966) 5.966 4.996 ( 0.000 0.000 -1.854) 1.854 5.065 ( 0.000 0.000 1.005) 1.005 5.141 ( 0.000 0.000 -1.924) 1.924 5.155 ( 0.000 0.000 1.584) 1.584 5.261 ( 0.000 0.000 3.955) 3.955 5.272 ( 0.000 0.000 -4.246) 4.246 5.301 ( 0.000 0.000 3.328) 3.328 5.364 ( 0.000 0.000 -1.665) 1.665 5.399 ( 0.000 0.000 -1.178) 1.178 5.459 ( 0.000 0.000 4.224) 4.224 5.485 ( 0.000 0.000 6.853) 6.853 5.659 ( 0.000 0.000 -5.008) 5.008 5.740 ( 0.000 0.000 -0.288) 0.288 5.803 ( 0.000 0.000 5.848) 5.848 5.938 ( 0.000 0.000 -1.385) 1.385 5.980 ( 0.000 0.000 -2.211) 2.211 6.045 ( 0.000 0.000 -1.905) 1.905 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 7.547 0.000 10.231) 12.713 0.602 ( 1.090 0.000 16.080) 16.117 0.676 ( -5.041 0.000 7.142) 8.742 0.732 ( -5.951 0.000 4.487) 7.453 0.870 ( 0.561 0.000 -3.283) 3.331 0.872 ( 2.768 0.000 5.139) 5.837 0.912 ( -2.815 0.000 0.347) 2.836 0.969 ( -3.068 0.000 3.197) 4.431 1.031 ( 0.943 0.000 -0.367) 1.012 1.049 ( 0.037 0.000 1.425) 1.426 1.057 ( 4.940 0.000 -9.134) 10.384 1.142 ( 5.413 0.000 1.880) 5.730 1.155 ( -2.886 0.000 -5.366) 6.093 1.203 ( -0.059 0.000 3.716) 3.716 1.246 ( 2.561 0.000 -0.634) 2.638 1.301 ( -0.608 0.000 -2.199) 2.282 1.322 ( -0.533 0.000 0.838) 0.993 1.372 ( -0.476 0.000 -2.829) 2.869 1.386 ( -5.248 0.000 1.441) 5.442 1.394 ( -5.816 0.000 0.478) 5.835 1.450 ( -2.314 0.000 -1.879) 2.980 1.452 ( -1.313 0.000 -0.283) 1.343 1.454 ( 5.586 0.000 3.551) 6.619 1.541 ( -0.707 0.000 2.371) 2.474 1.563 ( 0.411 0.000 1.993) 2.035 1.582 ( -1.100 0.000 0.874) 1.406 1.597 ( 3.012 0.000 -0.957) 3.161 1.619 ( 0.670 0.000 6.269) 6.305 1.649 ( 0.825 0.000 0.143) 0.837 1.680 ( 0.819 0.000 -4.090) 4.172 1.701 ( 1.737 0.000 -1.047) 2.028 1.725 ( -5.187 0.000 2.287) 5.668 1.755 ( -0.789 0.000 -1.521) 1.714 1.790 ( -7.290 0.000 8.384) 11.110 1.809 ( 1.652 0.000 -0.912) 1.887 1.859 ( -1.126 0.000 0.426) 1.204 1.875 ( -3.274 0.000 0.533) 3.317 1.883 ( -1.029 0.000 1.277) 1.640 1.934 ( 2.907 0.000 0.698) 2.990 1.956 ( 1.876 0.000 1.056) 2.153 1.988 ( -1.609 0.000 3.277) 3.651 2.000 ( 2.497 0.000 3.075) 3.962 2.007 ( -2.369 0.000 3.617) 4.324 2.076 ( 0.793 0.000 -0.029) 0.793 2.090 ( 1.483 0.000 -0.588) 1.595 2.109 ( 1.721 0.000 2.573) 3.095 2.118 ( -1.234 0.000 -0.190) 1.248 2.173 ( -1.674 0.000 -2.596) 3.090 2.193 ( 0.237 0.000 2.158) 2.171 2.223 ( -1.864 0.000 0.139) 1.870 2.224 ( 1.892 0.000 1.775) 2.594 2.235 ( 4.368 0.000 -2.135) 4.861 2.253 ( 1.396 0.000 -0.287) 1.426 2.321 ( 2.926 0.000 -3.680) 4.701 2.336 ( -1.820 0.000 -2.353) 2.975 2.352 ( 5.003 0.000 4.391) 6.657 2.371 ( -1.761 0.000 -5.042) 5.341 2.398 ( 1.983 0.000 1.795) 2.675 2.427 ( -0.378 0.000 3.716) 3.735 2.490 ( 1.376 0.000 -4.596) 4.797 2.494 ( -4.369 0.000 1.481) 4.613 2.525 ( -1.940 0.000 -2.039) 2.815 2.558 ( 4.201 0.000 -3.845) 5.695 2.627 ( -1.651 0.000 -3.320) 3.708 2.639 ( 1.551 0.000 -0.515) 1.634 2.686 ( -1.547 0.000 -1.316) 2.031 2.777 ( 3.528 0.000 3.305) 4.834 2.785 ( 0.581 0.000 -5.898) 5.927 2.791 ( 0.361 0.000 -5.666) 5.677 2.858 ( 1.152 0.000 -2.327) 2.596 2.865 ( -3.251 0.000 3.320) 4.647 2.934 ( 0.149 0.000 -1.032) 1.043 2.942 ( -3.976 0.000 -1.959) 4.433 2.966 ( 5.155 0.000 -3.119) 6.025 2.989 ( -2.167 0.000 0.694) 2.275 3.083 ( -2.115 0.000 0.351) 2.144 3.131 ( 2.905 0.000 -0.292) 2.919 3.208 ( -3.417 0.000 2.551) 4.264 3.228 ( 1.883 0.000 0.751) 2.027 3.268 ( -1.113 0.000 1.266) 1.686 3.326 ( 1.924 0.000 0.306) 1.948 3.372 ( -2.071 0.000 1.880) 2.797 3.383 ( 5.343 0.000 -2.728) 5.999 3.485 ( -3.623 0.000 -1.009) 3.761 3.587 ( 1.449 0.000 0.977) 1.747 3.595 ( 0.407 0.000 -0.395) 0.567 3.609 ( -0.777 0.000 -0.175) 0.796 3.615 ( -1.015 0.000 0.709) 1.238 3.697 ( 2.118 0.000 2.912) 3.601 3.699 ( 4.265 0.000 0.464) 4.290 3.749 ( -2.345 0.000 1.418) 2.741 3.787 ( -3.207 0.000 -1.550) 3.562 3.849 ( 0.935 0.000 -0.304) 0.983 3.866 ( -0.379 0.000 -0.702) 0.798 3.871 ( 1.092 0.000 -0.659) 1.276 3.906 ( -2.102 0.000 -0.724) 2.223 3.920 ( 3.791 0.000 2.058) 4.314 4.021 ( -5.372 0.000 1.739) 5.646 4.031 ( 2.842 0.000 -2.684) 3.910 4.098 ( -3.243 0.000 -1.538) 3.589 4.168 ( 1.681 0.000 2.884) 3.338 4.202 ( -0.938 0.000 1.819) 2.046 4.278 ( 1.200 0.000 -1.171) 1.677 4.289 ( 1.065 0.000 -1.136) 1.557 4.387 ( 0.690 0.000 6.140) 6.179 4.422 ( -1.803 0.000 5.463) 5.753 4.475 ( 3.095 0.000 1.828) 3.594 4.526 ( -0.561 0.000 0.155) 0.582 4.540 ( 0.400 0.000 0.593) 0.715 4.560 ( -0.277 0.000 0.039) 0.280 4.570 ( 2.232 0.000 -1.043) 2.464 4.576 ( -0.041 0.000 0.267) 0.270 4.593 ( -1.048 0.000 0.225) 1.072 4.612 ( 0.255 0.000 -2.892) 2.903 4.636 ( -1.747 0.000 -4.038) 4.399 4.650 ( -3.333 0.000 -3.310) 4.697 4.686 ( 1.951 0.000 -4.607) 5.003 4.692 ( 2.432 0.000 -3.845) 4.549 4.742 ( -3.646 0.000 -4.275) 5.619 4.762 ( -3.729 0.000 -2.811) 4.670 4.881 ( 2.506 0.000 0.840) 2.643 4.906 ( 0.273 0.000 -0.211) 0.344 4.916 ( 2.284 0.000 -2.554) 3.427 4.947 ( -0.584 0.000 -3.231) 3.283 4.960 ( 0.464 0.000 0.767) 0.897 4.998 ( 5.466 0.000 -0.654) 5.505 5.002 ( -2.134 0.000 1.116) 2.408 5.047 ( 4.488 0.000 -1.326) 4.679 5.078 ( 5.312 0.000 -2.986) 6.093 5.097 ( -3.531 0.000 -1.956) 4.036 5.165 ( -4.673 0.000 1.281) 4.846 5.206 ( 2.103 0.000 3.185) 3.817 5.231 ( -7.254 0.000 -2.475) 7.664 5.280 ( -3.005 0.000 3.030) 4.267 5.329 ( 2.006 0.000 -2.482) 3.191 5.379 ( -1.916 0.000 -1.592) 2.491 5.469 ( 1.379 0.000 6.361) 6.509 5.493 ( -0.300 0.000 6.123) 6.130 5.728 ( 3.071 0.000 -4.841) 5.733 5.753 ( 0.584 0.000 -3.514) 3.562 5.811 ( 2.261 0.000 7.055) 7.408 5.896 ( -3.741 0.000 0.013) 3.741 5.996 ( 1.377 0.000 -2.188) 2.585 6.029 ( -1.400 0.000 -2.025) 2.462 ======================= Grid point 33 (15/24) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 5.856 11.358) 12.779 0.647 ( 0.000 3.714 11.937) 12.502 0.731 ( 0.000 -1.481 2.386) 2.808 0.773 ( 0.000 -1.103 5.644) 5.750 0.875 ( 0.000 -2.898 0.586) 2.957 0.888 ( 0.000 3.566 -3.417) 4.939 0.940 ( 0.000 0.629 0.847) 1.056 0.971 ( 0.000 3.998 -0.668) 4.053 1.028 ( 0.000 1.256 2.809) 3.077 1.047 ( 0.000 3.382 -1.004) 3.528 1.091 ( 0.000 -0.532 -6.814) 6.834 1.094 ( 0.000 2.786 4.535) 5.322 1.163 ( 0.000 -1.998 2.187) 2.962 1.187 ( 0.000 -1.480 0.542) 1.576 1.244 ( 0.000 2.299 -1.890) 2.976 1.259 ( 0.000 -4.179 2.531) 4.886 1.317 ( 0.000 -2.132 4.163) 4.677 1.337 ( 0.000 1.872 -1.971) 2.718 1.377 ( 0.000 -0.927 -1.244) 1.551 1.441 ( 0.000 -3.198 0.356) 3.218 1.464 ( 0.000 -3.663 7.620) 8.455 1.518 ( 0.000 -1.201 1.458) 1.889 1.521 ( 0.000 0.884 1.011) 1.343 1.543 ( 0.000 -0.982 -2.089) 2.308 1.575 ( 0.000 0.310 -1.595) 1.625 1.583 ( 0.000 4.846 -1.138) 4.978 1.597 ( 0.000 6.429 1.595) 6.624 1.602 ( 0.000 -0.748 4.077) 4.145 1.621 ( 0.000 -3.153 -0.710) 3.232 1.656 ( 0.000 1.080 -0.086) 1.083 1.722 ( 0.000 0.468 -4.958) 4.980 1.747 ( 0.000 -4.403 1.365) 4.610 1.753 ( 0.000 0.564 -1.536) 1.637 1.819 ( 0.000 -0.398 -4.514) 4.531 1.832 ( 0.000 -2.088 2.876) 3.554 1.894 ( 0.000 -2.205 1.346) 2.583 1.898 ( 0.000 -0.874 0.763) 1.160 1.903 ( 0.000 2.665 -0.916) 2.818 1.922 ( 0.000 2.313 -2.720) 3.570 1.932 ( 0.000 -0.025 3.015) 3.016 1.948 ( 0.000 -3.489 1.606) 3.841 2.017 ( 0.000 -2.305 2.663) 3.522 2.032 ( 0.000 2.957 -0.340) 2.977 2.052 ( 0.000 1.600 1.846) 2.443 2.076 ( 0.000 -1.799 4.297) 4.659 2.077 ( 0.000 2.811 3.083) 4.172 2.150 ( 0.000 0.162 -2.748) 2.752 2.165 ( 0.000 0.146 -2.311) 2.316 2.206 ( 0.000 -0.800 -0.393) 0.891 2.220 ( 0.000 3.073 0.381) 3.096 2.224 ( 0.000 -1.531 2.395) 2.842 2.248 ( 0.000 2.071 4.940) 5.356 2.258 ( 0.000 -0.542 2.557) 2.613 2.285 ( 0.000 2.401 -1.061) 2.625 2.294 ( 0.000 4.217 -2.569) 4.938 2.370 ( 0.000 -1.806 0.099) 1.809 2.373 ( 0.000 -0.663 -3.980) 4.035 2.388 ( 0.000 0.374 0.430) 0.570 2.421 ( 0.000 1.322 -2.590) 2.908 2.466 ( 0.000 -0.200 0.166) 0.260 2.515 ( 0.000 -2.340 2.551) 3.461 2.526 ( 0.000 2.116 -1.792) 2.773 2.588 ( 0.000 2.113 -1.874) 2.824 2.594 ( 0.000 -2.927 -0.672) 3.003 2.662 ( 0.000 2.492 0.836) 2.629 2.689 ( 0.000 1.798 -0.161) 1.805 2.699 ( 0.000 -2.246 0.829) 2.394 2.780 ( 0.000 -0.737 -3.200) 3.283 2.825 ( 0.000 3.103 -2.649) 4.080 2.841 ( 0.000 -0.290 0.205) 0.355 2.870 ( 0.000 1.662 -5.282) 5.537 2.927 ( 0.000 0.232 -1.766) 1.782 3.009 ( 0.000 0.669 3.145) 3.215 3.016 ( 0.000 -3.603 -1.897) 4.072 3.022 ( 0.000 3.112 -0.255) 3.122 3.076 ( 0.000 -2.144 -3.363) 3.989 3.078 ( 0.000 0.989 3.504) 3.641 3.223 ( 0.000 2.014 -0.229) 2.027 3.223 ( 0.000 -1.861 1.271) 2.254 3.289 ( 0.000 1.291 0.049) 1.292 3.311 ( 0.000 1.183 -1.012) 1.556 3.329 ( 0.000 1.228 -1.923) 2.281 3.416 ( 0.000 1.738 1.755) 2.470 3.530 ( 0.000 0.522 -0.183) 0.553 3.533 ( 0.000 -3.368 -0.996) 3.512 3.547 ( 0.000 -4.054 -0.815) 4.135 3.581 ( 0.000 -2.578 0.272) 2.592 3.603 ( 0.000 -0.879 -0.887) 1.248 3.678 ( 0.000 1.520 3.857) 4.146 3.678 ( 0.000 0.293 4.363) 4.373 3.806 ( 0.000 -0.175 1.755) 1.764 3.831 ( 0.000 1.093 -0.779) 1.342 3.841 ( 0.000 1.507 0.385) 1.555 3.847 ( 0.000 0.788 -2.170) 2.308 3.882 ( 0.000 1.867 -1.047) 2.140 3.920 ( 0.000 3.072 1.181) 3.291 3.945 ( 0.000 0.323 -0.616) 0.696 4.012 ( 0.000 1.697 -2.154) 2.742 4.096 ( 0.000 -1.042 2.879) 3.061 4.121 ( 0.000 -1.163 3.335) 3.532 4.157 ( 0.000 -3.276 0.362) 3.296 4.166 ( 0.000 0.023 -0.303) 0.304 4.213 ( 0.000 -2.897 -0.419) 2.927 4.262 ( 0.000 -1.009 -2.942) 3.110 4.339 ( 0.000 -4.090 4.794) 6.302 4.378 ( 0.000 -3.081 2.537) 3.991 4.418 ( 0.000 -5.278 1.071) 5.386 4.480 ( 0.000 -5.369 -1.024) 5.466 4.511 ( 0.000 0.707 2.621) 2.715 4.520 ( 0.000 -1.182 0.141) 1.190 4.542 ( 0.000 -0.558 1.040) 1.180 4.585 ( 0.000 -0.455 -0.836) 0.952 4.592 ( 0.000 0.866 -0.533) 1.016 4.615 ( 0.000 -0.286 -3.509) 3.521 4.626 ( 0.000 -1.217 -0.682) 1.395 4.658 ( 0.000 -0.512 -6.819) 6.838 4.694 ( 0.000 1.292 -2.112) 2.476 4.741 ( 0.000 2.602 -4.113) 4.867 4.766 ( 0.000 -3.243 1.651) 3.639 4.822 ( 0.000 -1.088 1.213) 1.630 4.848 ( 0.000 -0.293 -1.157) 1.194 4.892 ( 0.000 -0.862 -2.818) 2.947 4.916 ( 0.000 0.797 -3.662) 3.748 4.916 ( 0.000 2.257 -0.661) 2.351 4.919 ( 0.000 -0.275 -1.855) 1.876 4.990 ( 0.000 0.078 -0.675) 0.680 4.997 ( 0.000 2.615 -4.723) 5.399 5.040 ( 0.000 3.069 -3.111) 4.370 5.111 ( 0.000 3.727 0.597) 3.775 5.168 ( 0.000 2.452 -1.097) 2.686 5.178 ( 0.000 1.933 1.214) 2.283 5.233 ( 0.000 -0.447 1.832) 1.886 5.295 ( 0.000 -0.627 2.798) 2.867 5.306 ( 0.000 1.329 -2.225) 2.592 5.351 ( 0.000 -1.298 -1.610) 2.068 5.397 ( 0.000 -0.313 -1.733) 1.761 5.496 ( 0.000 3.171 4.669) 5.644 5.504 ( 0.000 1.741 6.719) 6.940 5.677 ( 0.000 1.727 -3.021) 3.480 5.752 ( 0.000 1.209 0.031) 1.209 5.804 ( 0.000 0.195 4.321) 4.325 5.907 ( 0.000 -2.956 -1.116) 3.159 5.969 ( 0.000 -0.931 -2.264) 2.448 6.028 ( 0.000 -1.607 -2.076) 2.625 ======================= Grid point 34 (16/24) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 2.055 0.783 10.117) 10.353 0.634 ( -1.239 2.230 11.983) 12.252 0.714 ( 0.295 4.766 7.394) 8.803 0.772 ( -1.963 2.711 3.957) 5.182 0.882 ( 0.740 1.803 3.806) 4.276 0.918 ( -1.094 0.823 0.222) 1.386 0.925 ( 2.275 3.102 -0.422) 3.870 0.952 ( 3.203 -2.603 -4.655) 6.222 0.996 ( -2.638 1.938 1.648) 3.665 1.040 ( -3.808 -0.757 1.864) 4.307 1.119 ( 2.768 0.762 -3.539) 4.557 1.144 ( 3.825 0.630 2.836) 4.803 1.156 ( -1.990 0.834 -2.741) 3.489 1.183 ( 0.314 -2.094 3.519) 4.107 1.249 ( 0.756 -0.236 -2.162) 2.302 1.273 ( 2.152 -0.934 -0.419) 2.383 1.314 ( -2.529 1.318 -2.151) 3.572 1.361 ( -2.762 -2.496 0.650) 3.779 1.391 ( -0.449 0.540 0.137) 0.715 1.397 ( -0.212 0.180 -0.972) 1.011 1.462 ( 0.790 1.167 -0.445) 1.478 1.472 ( 2.409 1.198 2.727) 3.830 1.505 ( -3.312 0.565 1.368) 3.628 1.530 ( -1.078 0.989 -0.964) 1.752 1.559 ( -0.630 -0.958 -1.434) 1.836 1.600 ( 1.020 1.671 8.072) 8.306 1.609 ( 2.892 1.092 2.516) 3.986 1.624 ( 0.832 0.607 -1.340) 1.690 1.647 ( 2.466 1.136 -0.053) 2.716 1.680 ( -0.457 -0.371 0.356) 0.688 1.732 ( -0.164 -2.535 0.839) 2.675 1.740 ( -0.253 -0.191 0.925) 0.978 1.765 ( -2.150 0.647 -0.471) 2.294 1.777 ( -2.827 2.208 1.213) 3.786 1.792 ( -1.135 0.072 1.043) 1.543 1.821 ( -1.254 -2.529 0.445) 2.858 1.834 ( -3.247 -1.067 -0.783) 3.507 1.844 ( -3.393 1.153 1.922) 4.067 1.915 ( 2.333 -1.071 1.326) 2.889 1.976 ( -1.500 -1.691 2.959) 3.724 1.997 ( -0.859 -1.109 -0.609) 1.529 2.010 ( -0.536 1.651 -0.066) 1.737 2.036 ( 3.176 2.140 3.316) 5.066 2.062 ( 1.469 -2.374 0.634) 2.863 2.072 ( -0.844 -0.701 3.541) 3.707 2.086 ( 1.198 1.222 0.591) 1.811 2.133 ( 0.200 -2.099 -0.512) 2.170 2.181 ( -0.944 0.154 2.950) 3.102 2.202 ( 0.242 3.228 0.762) 3.325 2.214 ( -0.505 -0.667 2.094) 2.255 2.241 ( 0.316 -0.233 1.124) 1.190 2.250 ( -0.735 0.573 0.198) 0.953 2.280 ( 1.602 -0.543 -2.431) 2.961 2.290 ( 1.956 1.254 -4.644) 5.193 2.338 ( 1.622 -0.419 0.551) 1.764 2.363 ( -0.239 0.273 -3.528) 3.546 2.384 ( 0.663 1.082 -0.200) 1.285 2.410 ( 1.606 0.763 1.635) 2.416 2.417 ( 0.454 -1.038 0.975) 1.495 2.449 ( -2.544 -1.111 -0.722) 2.869 2.506 ( 1.041 0.480 -2.655) 2.892 2.549 ( 0.429 -0.764 -1.056) 1.372 2.563 ( -1.099 0.857 -0.990) 1.710 2.592 ( -0.533 -0.985 -1.551) 1.913 2.656 ( 0.887 0.921 -0.754) 1.484 2.694 ( -1.396 0.315 -0.977) 1.733 2.721 ( 2.204 -2.160 -0.668) 3.157 2.771 ( -1.533 -0.725 -4.414) 4.729 2.840 ( 2.073 2.009 -2.853) 4.059 2.852 ( 0.224 0.663 -2.153) 2.264 2.916 ( -1.616 2.343 -0.153) 2.850 2.929 ( -2.840 -1.246 -3.084) 4.374 2.949 ( 3.176 0.917 -0.562) 3.354 2.988 ( 1.296 2.004 -3.152) 3.953 3.007 ( -1.568 1.846 0.517) 2.477 3.070 ( -2.171 -1.617 -1.854) 3.281 3.129 ( 3.501 0.470 3.564) 5.018 3.186 ( -1.542 -0.897 3.665) 4.076 3.262 ( 0.463 2.140 0.502) 2.246 3.281 ( -0.118 1.187 0.672) 1.369 3.330 ( 1.751 0.570 0.762) 1.993 3.381 ( -2.555 0.972 2.088) 3.440 3.399 ( 5.005 1.211 -2.579) 5.759 3.493 ( -3.290 0.514 -1.011) 3.480 3.548 ( 1.266 -3.077 -0.488) 3.363 3.565 ( 0.523 -2.660 -0.696) 2.799 3.579 ( 0.004 -3.267 -0.426) 3.294 3.593 ( -0.965 -1.617 -0.965) 2.116 3.695 ( 1.880 0.389 3.466) 3.962 3.703 ( 1.693 0.613 2.766) 3.300 3.774 ( -1.990 0.997 1.276) 2.565 3.781 ( -2.500 0.141 -0.146) 2.508 3.865 ( 1.352 0.411 -0.338) 1.453 3.874 ( 0.974 2.322 -1.757) 3.071 3.895 ( -0.786 1.662 -0.657) 1.952 3.905 ( -0.245 0.343 -1.227) 1.297 3.954 ( 1.745 2.618 1.711) 3.581 4.025 ( -4.202 0.235 2.064) 4.687 4.046 ( 2.613 1.209 -2.371) 3.730 4.102 ( -2.406 0.199 -1.046) 2.631 4.154 ( 1.382 -1.356 2.623) 3.260 4.180 ( -0.546 -1.792 1.548) 2.430 4.250 ( 1.519 -3.056 -0.756) 3.495 4.266 ( -0.021 -2.146 -1.487) 2.611 4.339 ( 1.139 -4.006 4.552) 6.170 4.375 ( -0.933 -3.651 3.202) 4.945 4.444 ( 0.370 -3.232 0.690) 3.326 4.467 ( -1.083 -4.745 -0.450) 4.887 4.495 ( 2.540 -3.009 -0.095) 3.939 4.538 ( -0.244 -1.256 0.078) 1.282 4.552 ( 0.550 -0.978 0.536) 1.244 4.576 ( -1.382 -1.593 -0.499) 2.168 4.590 ( 0.183 0.540 -1.072) 1.214 4.597 ( -0.359 1.165 -1.088) 1.634 4.646 ( 0.575 0.734 -1.537) 1.798 4.669 ( -1.699 0.139 -1.642) 2.367 4.684 ( 1.808 -0.176 -4.660) 5.001 4.722 ( -0.323 0.995 -2.676) 2.873 4.749 ( -1.841 1.065 -5.230) 5.646 4.764 ( -2.691 0.721 -1.564) 3.195 4.890 ( 3.318 0.400 0.428) 3.369 4.909 ( 0.812 -0.587 -0.018) 1.002 4.922 ( -0.571 1.324 -1.139) 1.838 4.951 ( 0.950 0.725 -2.455) 2.730 4.975 ( 4.150 -0.975 -0.962) 4.370 4.994 ( -0.027 0.258 -1.070) 1.101 5.016 ( 0.718 -0.055 -2.900) 2.989 5.047 ( 0.953 1.361 -2.629) 3.110 5.093 ( 1.525 2.084 -0.382) 2.610 5.124 ( -1.503 1.778 -0.792) 2.459 5.179 ( -5.063 0.130 1.512) 5.286 5.215 ( -4.950 -0.262 -0.425) 4.975 5.230 ( 1.025 1.475 1.721) 2.488 5.288 ( -1.893 0.763 1.653) 2.627 5.341 ( 2.180 1.373 -2.226) 3.405 5.390 ( -1.428 1.144 -1.858) 2.607 5.507 ( 0.941 3.116 5.853) 6.697 5.519 ( 0.239 2.445 5.558) 6.077 5.740 ( 3.549 0.924 -4.349) 5.689 5.766 ( 0.989 1.202 -3.208) 3.565 5.800 ( 0.664 -0.696 7.051) 7.116 5.869 ( -3.440 -2.607 0.213) 4.321 5.983 ( 1.221 -1.174 -2.257) 2.822 6.013 ( -1.307 -1.496 -2.152) 2.929 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 0.000 4.744 10.210) 11.258 0.688 ( 0.000 0.529 5.711) 5.736 0.704 ( 0.000 -1.051 5.178) 5.284 0.756 ( 0.000 -3.245 9.556) 10.092 0.877 ( 0.000 5.326 6.480) 8.388 0.934 ( 0.000 2.336 0.449) 2.379 1.005 ( 0.000 0.572 1.393) 1.506 1.017 ( 0.000 -3.071 -1.433) 3.389 1.037 ( 0.000 -1.142 4.743) 4.878 1.054 ( 0.000 2.872 -0.518) 2.919 1.060 ( 0.000 -1.383 1.244) 1.860 1.119 ( 0.000 -2.525 6.381) 6.862 1.160 ( 0.000 1.667 1.284) 2.105 1.203 ( 0.000 -1.947 -0.659) 2.055 1.207 ( 0.000 4.953 -0.879) 5.031 1.271 ( 0.000 -0.993 2.506) 2.696 1.300 ( 0.000 0.166 2.497) 2.503 1.306 ( 0.000 -2.167 1.148) 2.453 1.391 ( 0.000 -1.548 5.973) 6.171 1.396 ( 0.000 2.922 -4.046) 4.991 1.426 ( 0.000 0.724 -3.847) 3.915 1.490 ( 0.000 -0.549 1.378) 1.484 1.499 ( 0.000 -2.108 -0.297) 2.129 1.515 ( 0.000 -5.032 -1.090) 5.148 1.537 ( 0.000 -0.274 -2.521) 2.536 1.555 ( 0.000 -1.921 0.437) 1.970 1.614 ( 0.000 2.152 2.573) 3.355 1.647 ( 0.000 -1.118 4.193) 4.339 1.684 ( 0.000 -0.829 0.310) 0.886 1.710 ( 0.000 -2.489 -2.088) 3.249 1.742 ( 0.000 1.234 0.730) 1.433 1.751 ( 0.000 4.408 -0.133) 4.410 1.757 ( 0.000 7.545 1.163) 7.635 1.796 ( 0.000 -0.031 1.769) 1.769 1.820 ( 0.000 -0.284 -5.792) 5.799 1.878 ( 0.000 -2.602 0.196) 2.610 1.885 ( 0.000 0.580 2.054) 2.134 1.894 ( 0.000 -2.089 -0.079) 2.090 1.930 ( 0.000 0.211 1.439) 1.455 1.930 ( 0.000 0.029 -0.748) 0.749 1.984 ( 0.000 3.803 -1.107) 3.961 2.011 ( 0.000 0.378 1.242) 1.298 2.054 ( 0.000 1.028 -0.770) 1.285 2.075 ( 0.000 1.036 -2.719) 2.910 2.087 ( 0.000 2.229 4.864) 5.350 2.126 ( 0.000 -2.038 -1.025) 2.282 2.128 ( 0.000 0.627 -1.615) 1.733 2.159 ( 0.000 -0.220 -0.305) 0.376 2.164 ( 0.000 -2.679 -0.836) 2.806 2.186 ( 0.000 -2.183 0.391) 2.217 2.250 ( 0.000 -0.351 4.043) 4.058 2.260 ( 0.000 0.900 2.365) 2.531 2.272 ( 0.000 -1.715 4.176) 4.514 2.296 ( 0.000 -2.386 3.440) 4.186 2.328 ( 0.000 3.156 -1.926) 3.697 2.376 ( 0.000 0.710 -4.706) 4.759 2.383 ( 0.000 3.123 -2.058) 3.740 2.414 ( 0.000 0.912 0.552) 1.066 2.428 ( 0.000 0.077 -5.773) 5.773 2.471 ( 0.000 -1.770 -4.821) 5.136 2.495 ( 0.000 1.530 3.227) 3.571 2.543 ( 0.000 -1.412 3.406) 3.688 2.555 ( 0.000 0.414 0.581) 0.713 2.585 ( 0.000 -1.937 -0.356) 1.969 2.689 ( 0.000 1.501 -2.147) 2.620 2.706 ( 0.000 0.689 -1.951) 2.069 2.735 ( 0.000 2.159 -1.912) 2.884 2.768 ( 0.000 -0.849 -3.236) 3.346 2.846 ( 0.000 1.623 0.352) 1.661 2.887 ( 0.000 1.727 -0.193) 1.738 2.900 ( 0.000 1.251 -2.331) 2.645 2.920 ( 0.000 -0.183 -3.165) 3.170 2.945 ( 0.000 -2.621 -1.681) 3.114 2.979 ( 0.000 -3.418 3.189) 4.675 3.037 ( 0.000 -0.316 -2.541) 2.561 3.050 ( 0.000 -0.370 -0.140) 0.396 3.140 ( 0.000 3.498 3.189) 4.734 3.188 ( 0.000 -1.731 2.126) 2.741 3.273 ( 0.000 2.825 1.425) 3.164 3.316 ( 0.000 -0.918 0.462) 1.028 3.339 ( 0.000 3.916 -0.074) 3.917 3.375 ( 0.000 3.374 -4.204) 5.391 3.442 ( 0.000 -5.753 -0.337) 5.763 3.454 ( 0.000 -4.226 -3.145) 5.268 3.463 ( 0.000 2.746 1.556) 3.157 3.523 ( 0.000 -3.163 0.914) 3.293 3.549 ( 0.000 1.430 -1.429) 2.021 3.581 ( 0.000 -1.482 -1.743) 2.288 3.689 ( 0.000 0.660 4.275) 4.325 3.696 ( 0.000 0.183 4.294) 4.298 3.812 ( 0.000 0.948 0.529) 1.086 3.835 ( 0.000 -0.739 0.814) 1.099 3.865 ( 0.000 1.054 -1.496) 1.830 3.870 ( 0.000 0.880 0.431) 0.980 3.931 ( 0.000 2.336 -1.801) 2.950 3.952 ( 0.000 0.098 -1.186) 1.190 4.006 ( 0.000 4.461 1.055) 4.584 4.047 ( 0.000 2.241 -0.174) 2.248 4.076 ( 0.000 -0.365 3.279) 3.300 4.080 ( 0.000 -3.513 1.612) 3.865 4.092 ( 0.000 -1.995 3.055) 3.648 4.130 ( 0.000 -4.841 -0.313) 4.851 4.170 ( 0.000 1.071 -1.174) 1.589 4.219 ( 0.000 -3.056 -2.396) 3.883 4.285 ( 0.000 -0.551 2.481) 2.541 4.319 ( 0.000 -3.765 0.967) 3.887 4.347 ( 0.000 0.181 -0.058) 0.190 4.384 ( 0.000 -3.474 -1.036) 3.625 4.493 ( 0.000 -0.697 -0.273) 0.749 4.495 ( 0.000 -0.893 0.296) 0.941 4.568 ( 0.000 1.010 3.981) 4.107 4.586 ( 0.000 1.083 -2.860) 3.058 4.587 ( 0.000 -1.290 1.867) 2.269 4.616 ( 0.000 -0.918 -2.479) 2.644 4.646 ( 0.000 2.763 -1.540) 3.163 4.651 ( 0.000 1.349 -4.596) 4.790 4.690 ( 0.000 -1.449 -1.940) 2.421 4.706 ( 0.000 -2.925 1.142) 3.140 4.796 ( 0.000 1.968 -3.478) 3.996 4.809 ( 0.000 -0.227 -0.765) 0.798 4.842 ( 0.000 0.389 -1.029) 1.101 4.868 ( 0.000 -1.424 -2.478) 2.857 4.907 ( 0.000 -0.625 -3.739) 3.791 4.908 ( 0.000 -0.649 -2.500) 2.583 4.958 ( 0.000 1.631 -0.178) 1.641 4.983 ( 0.000 -0.913 -0.740) 1.175 5.054 ( 0.000 2.126 -3.972) 4.505 5.073 ( 0.000 0.326 -3.563) 3.577 5.183 ( 0.000 2.637 0.825) 2.763 5.201 ( 0.000 0.363 2.443) 2.470 5.223 ( 0.000 2.477 0.093) 2.478 5.248 ( 0.000 0.390 -0.063) 0.395 5.284 ( 0.000 0.035 0.698) 0.699 5.310 ( 0.000 -1.878 -1.360) 2.318 5.337 ( 0.000 1.693 -2.588) 3.092 5.379 ( 0.000 -1.660 -2.745) 3.208 5.542 ( 0.000 1.625 6.507) 6.707 5.550 ( 0.000 1.298 5.849) 5.991 5.731 ( 0.000 3.929 0.209) 3.934 5.785 ( 0.000 1.859 1.013) 2.117 5.809 ( 0.000 -0.137 0.956) 0.966 5.826 ( 0.000 -4.839 -1.020) 4.945 5.957 ( 0.000 0.253 -2.435) 2.449 5.987 ( 0.000 -2.244 -2.393) 3.280 ======================= Grid point 37 (18/24) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -0.999 1.846 7.126) 7.428 0.666 ( -3.354 0.943 2.770) 4.450 0.798 ( 4.136 -0.176 2.101) 4.642 0.807 ( 4.703 2.437 7.364) 9.071 0.885 ( 2.195 0.024 5.698) 6.106 0.915 ( -0.377 -0.302 -2.507) 2.553 0.959 ( -1.154 2.131 2.638) 3.583 1.005 ( -2.771 0.539 5.187) 5.906 1.022 ( 1.147 3.676 1.746) 4.229 1.059 ( 0.041 -0.504 3.672) 3.706 1.096 ( 0.122 0.068 0.212) 0.253 1.132 ( 0.993 -2.473 2.576) 3.706 1.145 ( -2.181 0.053 -2.060) 3.001 1.168 ( -0.520 -1.148 1.215) 1.750 1.234 ( 1.335 0.944 -1.178) 2.015 1.272 ( -1.086 -2.507 -0.322) 2.751 1.347 ( 0.211 3.824 -4.126) 5.630 1.353 ( -0.597 1.045 -0.773) 1.431 1.390 ( 3.035 -0.726 -4.002) 5.075 1.427 ( 0.626 2.237 0.184) 2.331 1.445 ( 1.746 -3.094 0.855) 3.654 1.468 ( 2.031 0.192 2.350) 3.113 1.502 ( 1.685 -1.150 -0.000) 2.040 1.530 ( -1.571 0.152 0.236) 1.595 1.545 ( 1.508 0.033 -0.337) 1.546 1.581 ( -0.293 -2.964 1.038) 3.155 1.603 ( 1.017 -0.625 2.382) 2.665 1.658 ( -0.273 0.745 1.573) 1.762 1.663 ( -1.577 0.106 2.887) 3.291 1.689 ( -2.176 -0.395 -1.573) 2.714 1.728 ( -0.549 1.270 1.338) 1.925 1.741 ( -1.509 1.685 0.826) 2.408 1.762 ( 1.272 -0.368 0.471) 1.405 1.782 ( 1.317 0.291 -0.387) 1.403 1.799 ( 0.938 -0.013 0.003) 0.938 1.841 ( 0.428 1.968 2.471) 3.187 1.850 ( -4.328 1.917 1.179) 4.878 1.881 ( -2.512 1.330 -0.618) 2.909 1.912 ( -0.649 -1.125 2.356) 2.690 1.959 ( 1.272 -1.106 0.793) 1.863 1.980 ( -1.226 2.131 0.078) 2.459 2.027 ( -2.244 -0.083 3.589) 4.233 2.040 ( 1.503 1.437 2.252) 3.066 2.064 ( 0.899 1.673 0.565) 1.981 2.091 ( 0.910 1.515 -0.291) 1.791 2.108 ( -1.334 0.332 1.207) 1.829 2.124 ( -0.892 0.996 1.234) 1.820 2.161 ( 0.339 -2.938 0.324) 2.975 2.171 ( 0.117 -1.485 0.525) 1.579 2.190 ( -1.624 -3.776 0.464) 4.136 2.212 ( 0.187 -1.905 -2.097) 2.839 2.227 ( -3.522 -1.531 5.247) 6.502 2.305 ( 1.864 1.489 0.593) 2.458 2.327 ( 0.080 0.267 1.748) 1.771 2.336 ( 1.228 0.494 1.094) 1.717 2.356 ( 1.137 -0.174 -2.160) 2.447 2.374 ( 0.508 -0.717 -0.879) 1.243 2.418 ( 0.132 1.245 -4.203) 4.386 2.435 ( -0.380 0.511 -2.969) 3.037 2.449 ( -2.375 0.909 -2.201) 3.363 2.523 ( 1.351 0.662 1.317) 1.999 2.536 ( -0.039 -0.763 0.550) 0.941 2.554 ( -0.076 0.095 0.430) 0.447 2.570 ( -0.993 -2.013 -0.275) 2.261 2.681 ( -0.528 1.119 -0.670) 1.407 2.686 ( 0.022 0.001 -0.892) 0.892 2.719 ( -0.153 0.421 -2.248) 2.292 2.762 ( -2.226 -0.408 -3.222) 3.937 2.856 ( 0.534 0.636 -2.535) 2.668 2.877 ( 2.236 0.649 -3.782) 4.441 2.896 ( -1.501 -1.271 -4.174) 4.615 2.938 ( -0.518 -0.057 -1.115) 1.231 2.976 ( 3.707 1.546 -1.012) 4.142 3.019 ( 1.071 0.236 -1.044) 1.514 3.023 ( -0.336 -0.848 -1.311) 1.597 3.045 ( -1.128 0.424 -0.544) 1.323 3.161 ( 1.276 1.936 4.694) 5.236 3.178 ( -0.508 -0.137 4.396) 4.428 3.301 ( 0.265 1.436 0.877) 1.704 3.306 ( 1.023 0.949 0.760) 1.589 3.355 ( 0.858 1.740 1.071) 2.216 3.401 ( -1.972 0.466 2.647) 3.333 3.425 ( 3.275 1.464 -1.717) 3.977 3.469 ( 0.436 -2.802 -1.352) 3.141 3.488 ( 1.094 -2.186 -1.633) 2.939 3.513 ( -0.986 -2.832 -0.522) 3.044 3.534 ( -0.338 0.513 -3.040) 3.102 3.559 ( -1.723 -1.465 -2.104) 3.089 3.705 ( 1.724 0.401 4.395) 4.738 3.717 ( 1.034 0.463 3.141) 3.339 3.782 ( -1.261 0.443 0.489) 1.423 3.800 ( -2.967 0.872 1.144) 3.298 3.868 ( 1.597 -0.094 -0.018) 1.600 3.899 ( -1.173 -0.181 -0.752) 1.405 3.920 ( 1.436 1.522 -2.664) 3.388 3.951 ( -0.782 2.288 -2.582) 3.537 4.009 ( 0.232 2.332 2.592) 3.494 4.030 ( -1.764 0.595 3.156) 3.664 4.072 ( 1.677 1.189 -0.193) 2.065 4.093 ( -0.245 -1.468 0.708) 1.648 4.120 ( 1.953 -1.080 1.401) 2.635 4.151 ( -0.303 -0.919 -0.453) 1.069 4.175 ( 1.487 -2.773 -0.888) 3.269 4.206 ( -1.076 -3.372 -1.490) 3.840 4.273 ( 0.601 -1.812 2.921) 3.490 4.309 ( -1.846 -2.155 1.067) 3.031 4.386 ( 1.774 -1.618 -1.949) 3.093 4.392 ( 0.486 -2.155 -0.552) 2.277 4.454 ( 0.099 -0.999 1.861) 2.114 4.497 ( -1.741 -1.409 -1.221) 2.551 4.554 ( -0.729 0.265 3.302) 3.392 4.559 ( -1.194 -0.381 1.378) 1.863 4.607 ( 1.548 1.173 -2.768) 3.382 4.632 ( -0.185 1.609 -1.098) 1.957 4.643 ( 0.760 -0.936 -4.048) 4.223 4.662 ( -0.792 -0.553 -1.432) 1.727 4.686 ( 1.303 0.642 -2.022) 2.490 4.711 ( -0.734 -1.266 -1.555) 2.135 4.783 ( -0.207 0.908 -3.580) 3.699 4.785 ( -1.285 1.293 -1.575) 2.409 4.891 ( 2.951 0.010 0.443) 2.984 4.913 ( 2.102 0.356 -0.860) 2.299 4.916 ( 2.514 -1.305 -1.644) 3.275 4.938 ( 1.219 -0.747 -4.257) 4.491 4.978 ( 1.330 0.868 0.337) 1.623 5.004 ( 1.370 -0.070 -1.343) 1.919 5.019 ( -2.358 0.442 -3.387) 4.151 5.055 ( -3.329 -0.188 -1.688) 3.738 5.137 ( -0.889 1.537 -0.772) 1.936 5.148 ( -1.056 0.453 0.278) 1.182 5.174 ( -4.158 -0.595 0.601) 4.243 5.207 ( -4.536 0.030 -0.521) 4.566 5.265 ( 1.499 1.198 1.888) 2.692 5.301 ( -1.375 0.228 1.320) 1.920 5.382 ( 2.844 2.072 -2.988) 4.616 5.410 ( 0.446 0.327 -2.712) 2.768 5.564 ( 1.514 2.342 5.669) 6.318 5.576 ( 0.934 1.868 4.823) 5.256 5.748 ( 1.816 0.617 0.997) 2.162 5.794 ( 0.016 -0.043 5.941) 5.941 5.799 ( -1.387 -1.277 -5.160) 5.494 5.808 ( -0.499 -0.262 -0.134) 0.580 5.961 ( 0.440 -0.541 -2.432) 2.530 5.976 ( -0.837 -1.803 -2.404) 3.119 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 0.000 -9.405) 9.405 0.719 ( 0.000 0.000 9.405) 9.405 0.781 ( 0.000 0.000 -1.441) 1.441 0.781 ( 0.000 0.000 1.441) 1.441 0.815 ( 0.000 0.000 -7.800) 7.800 0.815 ( 0.000 0.000 7.800) 7.800 0.901 ( 0.000 0.000 -7.317) 7.317 0.901 ( 0.000 0.000 7.317) 7.317 0.993 ( 0.000 0.000 -2.700) 2.700 0.993 ( 0.000 0.000 2.700) 2.700 1.073 ( 0.000 0.000 -5.449) 5.449 1.073 ( 0.000 0.000 5.449) 5.449 1.170 ( 0.000 0.000 -3.640) 3.640 1.170 ( 0.000 0.000 3.640) 3.640 1.287 ( 0.000 0.000 -3.433) 3.433 1.287 ( 0.000 0.000 3.433) 3.433 1.383 ( 0.000 0.000 -0.381) 0.381 1.383 ( 0.000 0.000 0.381) 0.381 1.431 ( 0.000 0.000 -1.956) 1.956 1.431 ( 0.000 0.000 1.956) 1.956 1.456 ( 0.000 0.000 -3.320) 3.320 1.456 ( 0.000 0.000 3.320) 3.320 1.523 ( 0.000 0.000 -0.282) 0.282 1.523 ( 0.000 0.000 0.282) 0.282 1.565 ( 0.000 0.000 -5.324) 5.324 1.565 ( 0.000 0.000 5.324) 5.324 1.573 ( 0.000 0.000 -2.098) 2.098 1.573 ( 0.000 0.000 2.098) 2.098 1.662 ( 0.000 0.000 -2.317) 2.317 1.662 ( 0.000 0.000 2.317) 2.317 1.743 ( 0.000 0.000 -7.610) 7.610 1.743 ( 0.000 0.000 7.610) 7.610 1.802 ( 0.000 0.000 -4.369) 4.369 1.802 ( 0.000 0.000 4.369) 4.369 1.867 ( 0.000 0.000 -0.407) 0.407 1.867 ( 0.000 0.000 0.407) 0.407 1.911 ( 0.000 0.000 -2.890) 2.890 1.911 ( 0.000 0.000 2.890) 2.890 1.989 ( 0.000 0.000 -2.984) 2.984 1.989 ( 0.000 0.000 2.984) 2.984 2.012 ( 0.000 0.000 -5.578) 5.578 2.012 ( 0.000 0.000 5.578) 5.578 2.029 ( 0.000 0.000 -2.153) 2.153 2.029 ( 0.000 0.000 2.153) 2.153 2.131 ( 0.000 0.000 -5.364) 5.364 2.131 ( 0.000 0.000 5.364) 5.364 2.147 ( 0.000 0.000 -3.275) 3.275 2.147 ( 0.000 0.000 3.275) 3.275 2.187 ( 0.000 0.000 -0.250) 0.250 2.187 ( 0.000 0.000 0.250) 0.250 2.240 ( 0.000 0.000 -7.394) 7.394 2.240 ( 0.000 0.000 7.394) 7.394 2.259 ( 0.000 0.000 -3.890) 3.890 2.259 ( 0.000 0.000 3.890) 3.890 2.285 ( 0.000 0.000 -1.393) 1.393 2.285 ( 0.000 0.000 1.393) 1.393 2.388 ( 0.000 0.000 -2.363) 2.363 2.388 ( 0.000 0.000 2.363) 2.363 2.401 ( 0.000 0.000 -7.215) 7.215 2.401 ( 0.000 0.000 7.215) 7.215 2.530 ( 0.000 0.000 -3.711) 3.711 2.530 ( 0.000 0.000 3.711) 3.711 2.596 ( 0.000 0.000 -2.183) 2.183 2.596 ( 0.000 0.000 2.183) 2.183 2.681 ( 0.000 0.000 -2.508) 2.508 2.681 ( 0.000 0.000 2.508) 2.508 2.723 ( 0.000 0.000 -4.865) 4.865 2.723 ( 0.000 0.000 4.865) 4.865 2.797 ( 0.000 0.000 -2.825) 2.825 2.797 ( 0.000 0.000 2.825) 2.825 2.875 ( 0.000 0.000 -3.023) 3.023 2.875 ( 0.000 0.000 3.023) 3.023 3.000 ( 0.000 0.000 -1.777) 1.777 3.000 ( 0.000 0.000 1.777) 1.777 3.047 ( 0.000 0.000 -0.562) 0.562 3.047 ( 0.000 0.000 0.562) 0.562 3.138 ( 0.000 0.000 -4.477) 4.477 3.138 ( 0.000 0.000 4.477) 4.477 3.269 ( 0.000 0.000 -1.128) 1.128 3.269 ( 0.000 0.000 1.128) 1.128 3.295 ( 0.000 0.000 -1.695) 1.695 3.295 ( 0.000 0.000 1.695) 1.695 3.477 ( 0.000 0.000 -4.702) 4.702 3.477 ( 0.000 0.000 4.702) 4.702 3.570 ( 0.000 0.000 -0.258) 0.258 3.570 ( 0.000 0.000 0.258) 0.258 3.615 ( 0.000 0.000 -0.203) 0.203 3.615 ( 0.000 0.000 0.203) 0.203 3.732 ( 0.000 0.000 -4.141) 4.141 3.732 ( 0.000 0.000 4.141) 4.141 3.763 ( 0.000 0.000 -4.309) 4.309 3.763 ( 0.000 0.000 4.309) 4.309 3.849 ( 0.000 0.000 -0.046) 0.046 3.849 ( 0.000 0.000 0.046) 0.046 3.899 ( 0.000 0.000 -3.997) 3.997 3.899 ( 0.000 0.000 3.997) 3.997 3.933 ( 0.000 0.000 -2.874) 2.874 3.933 ( 0.000 0.000 2.874) 2.874 4.147 ( 0.000 0.000 -1.481) 1.481 4.147 ( 0.000 0.000 1.481) 1.481 4.195 ( 0.000 0.000 -3.374) 3.374 4.195 ( 0.000 0.000 3.374) 3.374 4.224 ( 0.000 0.000 -2.223) 2.223 4.224 ( 0.000 0.000 2.223) 2.223 4.495 ( 0.000 0.000 -2.433) 2.433 4.495 ( 0.000 0.000 2.433) 2.433 4.513 ( 0.000 0.000 -0.141) 0.141 4.513 ( 0.000 0.000 0.141) 0.141 4.529 ( 0.000 0.000 -3.007) 3.007 4.529 ( 0.000 0.000 3.007) 3.007 4.577 ( 0.000 0.000 -1.702) 1.702 4.577 ( 0.000 0.000 1.702) 1.702 4.587 ( 0.000 0.000 -3.062) 3.062 4.587 ( 0.000 0.000 3.062) 3.062 4.600 ( 0.000 0.000 -0.772) 0.772 4.600 ( 0.000 0.000 0.772) 0.772 4.615 ( 0.000 0.000 -0.794) 0.794 4.615 ( 0.000 0.000 0.794) 0.794 4.837 ( 0.000 0.000 -1.044) 1.044 4.837 ( 0.000 0.000 1.044) 1.044 4.866 ( 0.000 0.000 -1.171) 1.171 4.866 ( 0.000 0.000 1.171) 1.171 4.894 ( 0.000 0.000 -2.894) 2.894 4.894 ( 0.000 0.000 2.894) 2.894 4.896 ( 0.000 0.000 -2.950) 2.950 4.896 ( 0.000 0.000 2.950) 2.950 4.975 ( 0.000 0.000 -0.748) 0.748 4.975 ( 0.000 0.000 0.748) 0.748 5.097 ( 0.000 0.000 -2.356) 2.356 5.097 ( 0.000 0.000 2.356) 2.356 5.200 ( 0.000 0.000 -3.282) 3.282 5.200 ( 0.000 0.000 3.282) 3.282 5.323 ( 0.000 0.000 -2.811) 2.811 5.323 ( 0.000 0.000 2.811) 2.811 5.361 ( 0.000 0.000 -2.771) 2.771 5.361 ( 0.000 0.000 2.771) 2.771 5.549 ( 0.000 0.000 -5.651) 5.651 5.549 ( 0.000 0.000 5.651) 5.651 5.631 ( 0.000 0.000 -8.353) 8.353 5.631 ( 0.000 0.000 8.353) 8.353 5.914 ( 0.000 0.000 -5.020) 5.020 5.914 ( 0.000 0.000 5.020) 5.020 5.988 ( 0.000 0.000 -4.048) 4.048 5.988 ( 0.000 0.000 4.048) 4.048 ======================= Grid point 47 (20/24) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 3.052 0.000 -8.400) 8.938 0.755 ( 3.052 0.000 8.400) 8.938 0.801 ( 0.315 0.000 -0.875) 0.930 0.801 ( 0.315 0.000 0.875) 0.930 0.856 ( 3.255 0.000 -9.932) 10.452 0.856 ( 3.255 0.000 9.932) 10.452 0.941 ( -2.440 0.000 -5.914) 6.397 0.941 ( -2.440 0.000 5.914) 6.397 0.993 ( 3.968 0.000 -4.658) 6.119 0.993 ( 3.968 0.000 4.658) 6.119 1.057 ( -2.046 0.000 -1.908) 2.797 1.057 ( -2.046 0.000 1.908) 2.797 1.190 ( 3.267 0.000 -3.671) 4.915 1.190 ( 3.267 0.000 3.671) 4.915 1.262 ( -2.350 0.000 -2.993) 3.805 1.262 ( -2.350 0.000 2.993) 3.805 1.335 ( 0.500 0.000 -1.043) 1.157 1.335 ( 0.500 0.000 1.043) 1.157 1.416 ( -3.150 0.000 -1.733) 3.595 1.416 ( -3.150 0.000 1.733) 3.595 1.469 ( -0.191 0.000 -4.263) 4.267 1.469 ( -0.191 0.000 4.263) 4.267 1.476 ( -3.523 0.000 -3.957) 5.298 1.476 ( -3.523 0.000 3.957) 5.298 1.608 ( 1.931 0.000 -1.444) 2.412 1.608 ( 1.931 0.000 1.444) 2.412 1.620 ( -0.042 0.000 -2.870) 2.870 1.620 ( -0.042 0.000 2.870) 2.870 1.642 ( 3.192 0.000 -3.103) 4.451 1.642 ( 3.192 0.000 3.103) 4.451 1.713 ( -4.016 0.000 -2.709) 4.845 1.713 ( -4.016 0.000 2.709) 4.845 1.821 ( 2.158 0.000 -1.852) 2.844 1.821 ( 2.158 0.000 1.852) 2.844 1.847 ( 3.823 0.000 -8.377) 9.208 1.847 ( 3.823 0.000 8.377) 9.208 1.887 ( -2.314 0.000 -0.322) 2.337 1.887 ( -2.314 0.000 0.322) 2.337 1.961 ( -5.190 0.000 -6.578) 8.379 1.961 ( -5.190 0.000 6.578) 8.379 2.026 ( 1.166 0.000 -1.779) 2.127 2.026 ( 1.166 0.000 1.779) 2.127 2.047 ( 0.362 0.000 -0.845) 0.920 2.047 ( 0.362 0.000 0.845) 0.920 2.129 ( 0.409 0.000 -1.521) 1.575 2.129 ( 0.409 0.000 1.521) 1.575 2.140 ( -0.923 0.000 -1.698) 1.932 2.140 ( -0.923 0.000 1.698) 1.932 2.210 ( 0.077 0.000 -2.770) 2.771 2.210 ( 0.077 0.000 2.770) 2.771 2.230 ( -2.516 0.000 -1.412) 2.885 2.230 ( -2.516 0.000 1.412) 2.885 2.267 ( 3.401 0.000 -3.258) 4.710 2.267 ( 3.401 0.000 3.258) 4.710 2.299 ( 1.117 0.000 -0.955) 1.470 2.299 ( 1.117 0.000 0.955) 1.470 2.391 ( 3.889 0.000 -2.305) 4.521 2.391 ( 3.889 0.000 2.305) 4.521 2.475 ( 2.585 0.000 -4.650) 5.320 2.475 ( 2.585 0.000 4.650) 5.320 2.501 ( -2.763 0.000 -2.438) 3.685 2.501 ( -2.763 0.000 2.438) 3.685 2.547 ( -3.574 0.000 -4.635) 5.853 2.547 ( -3.574 0.000 4.635) 5.853 2.677 ( 0.087 0.000 -4.419) 4.420 2.677 ( 0.087 0.000 4.419) 4.420 2.702 ( -1.865 0.000 -3.441) 3.913 2.702 ( -1.865 0.000 3.441) 3.913 2.824 ( 2.840 0.000 -1.873) 3.402 2.824 ( 2.840 0.000 1.873) 3.402 2.912 ( -4.853 0.000 -0.820) 4.922 2.912 ( -4.853 0.000 0.820) 4.922 2.933 ( 4.581 0.000 -0.248) 4.588 2.933 ( 4.581 0.000 0.248) 4.588 3.029 ( -2.836 0.000 -3.151) 4.240 3.029 ( -2.836 0.000 3.151) 4.240 3.197 ( 3.481 0.000 -3.840) 5.183 3.197 ( 3.481 0.000 3.840) 5.183 3.261 ( -1.919 0.000 -2.132) 2.868 3.261 ( -1.919 0.000 2.132) 2.868 3.338 ( 4.435 0.000 -1.683) 4.744 3.338 ( 4.435 0.000 1.683) 4.744 3.433 ( -3.777 0.000 -3.869) 5.407 3.433 ( -3.777 0.000 3.869) 5.407 3.594 ( 1.553 0.000 -0.019) 1.553 3.594 ( 1.553 0.000 0.019) 1.553 3.612 ( -0.263 0.000 -0.449) 0.520 3.612 ( -0.263 0.000 0.449) 0.520 3.729 ( 0.621 0.000 -1.320) 1.459 3.729 ( 0.621 0.000 1.320) 1.459 3.758 ( -1.153 0.000 -1.321) 1.753 3.758 ( -1.153 0.000 1.321) 1.753 3.856 ( 0.742 0.000 -0.700) 1.020 3.856 ( 0.742 0.000 0.700) 1.020 3.878 ( -1.255 0.000 -1.995) 2.357 3.878 ( -1.255 0.000 1.995) 2.357 3.972 ( 3.117 0.000 -3.387) 4.604 3.972 ( 3.117 0.000 3.387) 4.604 4.060 ( -4.972 0.000 -2.331) 5.491 4.060 ( -4.972 0.000 2.331) 5.491 4.230 ( 1.516 0.000 -3.512) 3.825 4.230 ( 1.516 0.000 3.512) 3.825 4.247 ( 0.521 0.000 -2.850) 2.897 4.247 ( 0.521 0.000 2.850) 2.897 4.484 ( 0.952 0.000 -2.538) 2.710 4.484 ( 0.952 0.000 2.538) 2.710 4.521 ( -1.464 0.000 -3.434) 3.734 4.521 ( -1.464 0.000 3.434) 3.734 4.548 ( 1.035 0.000 -0.314) 1.082 4.548 ( 1.035 0.000 0.314) 1.082 4.563 ( -0.182 0.000 -2.420) 2.427 4.563 ( -0.182 0.000 2.420) 2.427 4.582 ( 0.452 0.000 -1.697) 1.756 4.582 ( 0.452 0.000 1.697) 1.756 4.600 ( -0.460 0.000 -0.321) 0.561 4.600 ( -0.460 0.000 0.321) 0.561 4.641 ( 2.035 0.000 -0.761) 2.172 4.641 ( 2.035 0.000 0.761) 2.172 4.718 ( -5.266 0.000 -1.417) 5.454 4.718 ( -5.266 0.000 1.417) 5.454 4.890 ( 0.891 0.000 -0.528) 1.036 4.890 ( 0.891 0.000 0.528) 1.036 4.907 ( -0.221 0.000 -0.843) 0.872 4.907 ( -0.221 0.000 0.843) 0.872 4.984 ( 3.561 0.000 -1.193) 3.756 4.984 ( 3.561 0.000 1.193) 3.756 5.027 ( 4.884 0.000 -1.026) 4.991 5.027 ( 4.884 0.000 1.026) 4.991 5.060 ( -1.220 0.000 -1.268) 1.759 5.060 ( -1.220 0.000 1.268) 1.759 5.192 ( -5.937 0.000 -1.698) 6.175 5.192 ( -5.937 0.000 1.698) 6.175 5.271 ( 1.805 0.000 -3.538) 3.972 5.271 ( 1.805 0.000 3.538) 3.972 5.336 ( -2.732 0.000 -2.813) 3.921 5.336 ( -2.732 0.000 2.813) 3.921 5.594 ( 2.617 0.000 -7.241) 7.699 5.594 ( 2.617 0.000 7.241) 7.699 5.628 ( -0.596 0.000 -8.115) 8.137 5.628 ( -0.596 0.000 8.115) 8.137 5.930 ( 1.456 0.000 -5.097) 5.301 5.930 ( 1.456 0.000 5.097) 5.301 5.968 ( -1.744 0.000 -4.515) 4.840 5.968 ( -1.744 0.000 4.515) 4.840 ======================= Grid point 51 (21/24) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 1.616 -6.529) 6.726 0.734 ( 0.000 1.616 6.529) 6.726 0.818 ( 0.000 0.175 -6.027) 6.029 0.818 ( 0.000 0.175 6.027) 6.029 0.870 ( 0.000 7.453 -6.904) 10.159 0.870 ( 0.000 7.453 6.904) 10.159 0.939 ( 0.000 2.924 -8.267) 8.769 0.939 ( 0.000 2.924 8.267) 8.769 0.987 ( 0.000 -0.009 -3.001) 3.001 0.987 ( 0.000 -0.009 3.001) 3.001 1.085 ( 0.000 1.184 -5.526) 5.651 1.085 ( 0.000 1.184 5.526) 5.651 1.177 ( 0.000 0.474 -2.206) 2.257 1.177 ( 0.000 0.474 2.206) 2.257 1.295 ( 0.000 0.533 -3.116) 3.161 1.295 ( 0.000 0.533 3.116) 3.161 1.350 ( 0.000 -2.350 -5.440) 5.926 1.350 ( 0.000 -2.350 5.440) 5.926 1.438 ( 0.000 -0.257 -6.262) 6.267 1.438 ( 0.000 -0.257 6.262) 6.267 1.458 ( 0.000 0.777 -6.078) 6.127 1.458 ( 0.000 0.777 6.078) 6.127 1.536 ( 0.000 -0.987 -0.902) 1.337 1.536 ( 0.000 -0.987 0.902) 1.337 1.583 ( 0.000 -0.721 -2.903) 2.991 1.583 ( 0.000 -0.721 2.903) 2.991 1.611 ( 0.000 1.409 -3.819) 4.071 1.611 ( 0.000 1.409 3.819) 4.071 1.641 ( 0.000 2.620 -2.589) 3.684 1.641 ( 0.000 2.620 2.589) 3.684 1.729 ( 0.000 -0.949 -5.227) 5.312 1.729 ( 0.000 -0.949 5.227) 5.312 1.761 ( 0.000 -1.310 -2.154) 2.521 1.761 ( 0.000 -1.310 2.154) 2.521 1.852 ( 0.000 -0.816 -2.393) 2.528 1.852 ( 0.000 -0.816 2.393) 2.528 1.888 ( 0.000 -0.768 -0.728) 1.058 1.888 ( 0.000 -0.768 0.728) 1.058 1.970 ( 0.000 -4.805 -3.198) 5.772 1.970 ( 0.000 -4.805 3.198) 5.772 2.006 ( 0.000 0.842 -2.956) 3.074 2.006 ( 0.000 0.842 2.956) 3.074 2.072 ( 0.000 -2.931 -5.572) 6.296 2.072 ( 0.000 -2.931 5.572) 6.296 2.084 ( 0.000 3.350 -1.728) 3.770 2.084 ( 0.000 3.350 1.728) 3.770 2.152 ( 0.000 -1.053 -3.611) 3.761 2.152 ( 0.000 -1.053 3.611) 3.761 2.205 ( 0.000 2.690 -4.004) 4.824 2.205 ( 0.000 2.690 4.004) 4.824 2.233 ( 0.000 0.692 -1.556) 1.703 2.233 ( 0.000 0.692 1.556) 1.703 2.269 ( 0.000 0.994 -2.144) 2.364 2.269 ( 0.000 0.994 2.144) 2.364 2.318 ( 0.000 1.395 -3.736) 3.988 2.318 ( 0.000 1.395 3.736) 3.988 2.409 ( 0.000 -0.020 -6.286) 6.286 2.409 ( 0.000 -0.020 6.286) 6.286 2.419 ( 0.000 0.849 -1.374) 1.615 2.419 ( 0.000 0.849 1.374) 1.615 2.542 ( 0.000 1.860 -2.843) 3.397 2.542 ( 0.000 1.860 2.843) 3.397 2.565 ( 0.000 -2.383 -2.223) 3.259 2.565 ( 0.000 -2.383 2.223) 3.259 2.693 ( 0.000 0.367 -0.886) 0.959 2.693 ( 0.000 0.367 0.886) 0.959 2.708 ( 0.000 -0.744 -3.921) 3.991 2.708 ( 0.000 -0.744 3.921) 3.991 2.818 ( 0.000 2.430 -1.635) 2.929 2.818 ( 0.000 2.430 1.635) 2.929 2.873 ( 0.000 -0.319 -2.908) 2.925 2.873 ( 0.000 -0.319 2.908) 2.925 3.014 ( 0.000 -2.818 -2.264) 3.615 3.014 ( 0.000 -2.818 2.264) 3.615 3.031 ( 0.000 1.933 -0.588) 2.021 3.031 ( 0.000 1.933 0.588) 2.021 3.166 ( 0.000 2.658 -4.957) 5.625 3.166 ( 0.000 2.658 4.957) 5.625 3.268 ( 0.000 -0.070 -3.005) 3.006 3.268 ( 0.000 -0.070 3.005) 3.006 3.299 ( 0.000 0.615 -1.228) 1.373 3.299 ( 0.000 0.615 1.228) 1.373 3.484 ( 0.000 0.746 -4.160) 4.227 3.484 ( 0.000 0.746 4.160) 4.227 3.533 ( 0.000 -3.775 -0.708) 3.840 3.533 ( 0.000 -3.775 0.708) 3.840 3.588 ( 0.000 -1.850 -0.584) 1.940 3.588 ( 0.000 -1.850 0.584) 1.940 3.761 ( 0.000 1.941 -4.628) 5.018 3.761 ( 0.000 1.941 4.628) 5.018 3.763 ( 0.000 0.126 -4.235) 4.237 3.763 ( 0.000 0.126 4.235) 4.237 3.858 ( 0.000 1.054 -1.309) 1.680 3.858 ( 0.000 1.054 1.309) 1.680 3.902 ( 0.000 0.379 -3.670) 3.690 3.902 ( 0.000 0.379 3.670) 3.690 3.962 ( 0.000 2.659 -2.884) 3.922 3.962 ( 0.000 2.659 2.884) 3.922 4.144 ( 0.000 -0.468 -2.036) 2.089 4.144 ( 0.000 -0.468 2.036) 2.089 4.170 ( 0.000 -2.183 -0.853) 2.344 4.170 ( 0.000 -2.183 0.853) 2.344 4.211 ( 0.000 -1.689 -1.526) 2.276 4.211 ( 0.000 -1.689 1.526) 2.276 4.402 ( 0.000 -5.388 -1.297) 5.542 4.402 ( 0.000 -5.388 1.297) 5.542 4.446 ( 0.000 -5.267 -2.000) 5.634 4.446 ( 0.000 -5.267 2.000) 5.634 4.534 ( 0.000 -1.466 -2.674) 3.049 4.534 ( 0.000 -1.466 2.674) 3.049 4.549 ( 0.000 -1.063 -3.069) 3.248 4.549 ( 0.000 -1.063 3.069) 3.248 4.596 ( 0.000 1.976 -1.196) 2.310 4.596 ( 0.000 1.976 1.196) 2.310 4.610 ( 0.000 0.323 -1.164) 1.208 4.610 ( 0.000 0.323 1.164) 1.208 4.669 ( 0.000 2.347 -1.318) 2.692 4.669 ( 0.000 2.347 1.318) 2.692 4.811 ( 0.000 -1.935 -2.655) 3.285 4.811 ( 0.000 -1.935 2.655) 3.285 4.862 ( 0.000 -0.564 -2.074) 2.149 4.862 ( 0.000 -0.564 2.074) 2.149 4.883 ( 0.000 -1.182 -2.133) 2.439 4.883 ( 0.000 -1.182 2.133) 2.439 4.932 ( 0.000 3.173 -2.329) 3.936 4.932 ( 0.000 3.173 2.329) 3.936 4.996 ( 0.000 1.322 -1.426) 1.944 4.996 ( 0.000 1.322 1.426) 1.944 5.136 ( 0.000 3.287 -1.879) 3.786 5.136 ( 0.000 3.287 1.879) 3.786 5.215 ( 0.000 1.453 -2.516) 2.905 5.215 ( 0.000 1.453 2.516) 2.905 5.314 ( 0.000 -0.857 -2.096) 2.264 5.314 ( 0.000 -0.857 2.096) 2.264 5.351 ( 0.000 -0.996 -2.950) 3.114 5.351 ( 0.000 -0.996 2.950) 3.114 5.587 ( 0.000 3.322 -5.215) 6.183 5.587 ( 0.000 3.322 5.215) 6.183 5.645 ( 0.000 1.261 -8.043) 8.141 5.645 ( 0.000 1.261 8.043) 8.141 5.904 ( 0.000 -0.873 -4.853) 4.931 5.904 ( 0.000 -0.873 4.853) 4.931 5.968 ( 0.000 -1.948 -4.363) 4.778 5.968 ( 0.000 -1.948 4.363) 4.778 ======================= Grid point 53 (22/24) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 2.350 -1.745 -6.131) 6.794 0.760 ( 2.350 -1.745 6.131) 6.794 0.805 ( -1.063 -0.234 -5.539) 5.645 0.805 ( -1.063 -0.234 5.539) 5.645 0.877 ( 1.423 4.087 -3.904) 5.828 0.877 ( 1.423 4.087 3.904) 5.828 0.937 ( -3.301 0.723 -5.288) 6.275 0.937 ( -3.301 0.723 5.288) 6.275 1.033 ( 3.279 3.225 -6.988) 8.365 1.033 ( 3.279 3.225 6.988) 8.365 1.073 ( -0.977 1.058 -1.118) 1.823 1.073 ( -0.977 1.058 1.118) 1.823 1.188 ( 3.356 -0.131 -2.459) 4.163 1.188 ( 3.356 -0.131 2.459) 4.163 1.258 ( -2.494 0.018 -2.112) 3.269 1.258 ( -2.494 0.018 2.112) 3.269 1.333 ( 0.616 -1.133 -3.286) 3.530 1.333 ( 0.616 -1.133 3.286) 3.530 1.409 ( -3.920 -1.457 -2.816) 5.041 1.409 ( -3.920 -1.457 2.816) 5.041 1.451 ( -0.110 0.903 -3.880) 3.985 1.451 ( -0.110 0.903 3.880) 3.985 1.521 ( -2.985 2.214 -1.371) 3.962 1.521 ( -2.985 2.214 1.371) 3.962 1.596 ( 2.234 -1.922 -2.786) 4.055 1.596 ( 2.234 -1.922 2.786) 4.055 1.638 ( 1.045 2.072 -1.218) 2.621 1.638 ( 1.045 2.072 1.218) 2.621 1.690 ( 3.334 2.229 -1.937) 4.454 1.690 ( 3.334 2.229 1.937) 4.454 1.718 ( -0.716 0.728 -2.461) 2.665 1.718 ( -0.716 0.728 2.461) 2.665 1.784 ( 0.918 -1.192 -4.029) 4.300 1.784 ( 0.918 -1.192 4.029) 4.300 1.825 ( -1.912 -1.451 -1.228) 2.696 1.825 ( -1.912 -1.451 1.228) 2.696 1.861 ( 1.324 -0.782 -5.259) 5.479 1.861 ( 1.324 -0.782 5.259) 5.479 1.942 ( -3.187 -1.780 -4.993) 6.185 1.942 ( -3.187 -1.780 4.993) 6.185 2.019 ( -0.313 -0.603 -1.371) 1.530 2.019 ( -0.313 -0.603 1.371) 1.530 2.037 ( -1.287 -0.325 -1.753) 2.198 2.037 ( -1.287 -0.325 1.753) 2.198 2.147 ( 2.830 0.191 -4.127) 5.008 2.147 ( 2.830 0.191 4.127) 5.008 2.186 ( -1.042 2.435 -3.250) 4.192 2.186 ( -1.042 2.435 3.250) 4.192 2.197 ( 2.846 0.407 -1.688) 3.334 2.197 ( 2.846 0.407 1.688) 3.334 2.221 ( 1.294 -0.527 -1.368) 1.955 2.221 ( 1.294 -0.527 1.368) 1.955 2.281 ( -1.375 0.455 -3.885) 4.146 2.281 ( -1.375 0.455 3.885) 4.146 2.315 ( -0.908 1.079 -2.594) 2.953 2.315 ( -0.908 1.079 2.594) 2.953 2.393 ( 1.847 0.246 -3.008) 3.539 2.393 ( 1.847 0.246 3.008) 3.539 2.446 ( 0.252 -1.578 -0.714) 1.750 2.446 ( 0.252 -1.578 0.714) 1.750 2.528 ( -0.842 0.062 -3.160) 3.271 2.528 ( -0.842 0.062 3.160) 3.271 2.548 ( -1.707 1.335 -1.407) 2.583 2.548 ( -1.707 1.335 1.407) 2.583 2.679 ( 0.000 0.275 -2.953) 2.966 2.679 ( 0.000 0.275 2.953) 2.966 2.699 ( -1.157 -0.130 -1.853) 2.189 2.699 ( -1.157 -0.130 1.853) 2.189 2.830 ( 1.811 0.424 -0.955) 2.091 2.830 ( 1.811 0.424 0.955) 2.091 2.907 ( -3.450 -0.801 -0.713) 3.613 2.907 ( -3.450 -0.801 0.713) 3.613 2.948 ( 3.136 1.304 -1.062) 3.559 2.948 ( 3.136 1.304 1.062) 3.559 3.030 ( -2.238 0.282 -1.678) 2.811 3.030 ( -2.238 0.282 1.678) 2.811 3.216 ( 3.124 1.801 -3.878) 5.296 3.216 ( 3.124 1.801 3.878) 5.296 3.264 ( -1.091 0.332 -2.458) 2.710 3.264 ( -1.091 0.332 2.458) 2.710 3.350 ( 4.293 1.141 -1.875) 4.821 3.350 ( 4.293 1.141 1.875) 4.821 3.442 ( -3.669 0.798 -3.752) 5.308 3.442 ( -3.669 0.798 3.752) 5.308 3.551 ( 1.445 -3.874 -0.640) 4.184 3.551 ( 1.445 -3.874 0.640) 4.184 3.578 ( -0.930 -2.670 -0.453) 2.863 3.578 ( -0.930 -2.670 0.453) 2.863 3.752 ( 0.331 1.475 -0.562) 1.613 3.752 ( 0.331 1.475 0.562) 1.613 3.769 ( -0.587 0.946 -0.077) 1.116 3.769 ( -0.587 0.946 0.077) 1.116 3.862 ( 0.677 0.684 -0.321) 1.015 3.862 ( 0.677 0.684 0.321) 1.015 3.886 ( -1.296 0.679 -0.907) 1.722 3.886 ( -1.296 0.679 0.907) 1.722 3.995 ( 2.740 2.150 -2.719) 4.418 3.995 ( 2.740 2.150 2.719) 4.418 4.068 ( -4.054 0.695 -2.347) 4.735 4.068 ( -4.054 0.695 2.347) 4.735 4.210 ( 1.382 -2.059 -1.773) 3.049 4.210 ( 1.382 -2.059 1.773) 3.049 4.223 ( 0.330 -2.375 -1.104) 2.639 4.223 ( 0.330 -2.375 1.104) 2.639 4.411 ( 1.063 -5.060 -2.024) 5.552 4.411 ( 1.063 -5.060 2.024) 5.552 4.439 ( -1.147 -5.731 -0.827) 5.903 4.439 ( -1.147 -5.731 0.827) 5.903 4.535 ( 0.993 -0.684 -3.656) 3.850 4.535 ( 0.993 -0.684 3.656) 3.850 4.556 ( -0.512 -1.131 -2.714) 2.984 4.556 ( -0.512 -1.131 2.714) 2.984 4.590 ( 0.859 0.440 -1.153) 1.504 4.590 ( 0.859 0.440 1.153) 1.504 4.614 ( -0.557 0.767 -1.882) 2.108 4.614 ( -0.557 0.767 1.882) 2.108 4.677 ( 0.854 2.120 -2.080) 3.091 4.677 ( 0.854 2.120 2.080) 3.091 4.726 ( -3.960 0.847 -2.273) 4.644 4.726 ( -3.960 0.847 2.273) 4.644 4.900 ( 1.718 -0.153 -0.587) 1.821 4.900 ( 1.718 -0.153 0.587) 1.821 4.924 ( -0.116 1.064 -1.117) 1.547 4.924 ( -0.116 1.064 1.117) 1.547 4.967 ( 3.928 -0.943 -0.671) 4.095 4.967 ( 3.928 -0.943 0.671) 4.095 5.010 ( 0.645 0.015 -1.209) 1.371 5.010 ( 0.645 0.015 1.209) 1.371 5.102 ( 0.068 2.379 -1.162) 2.648 5.102 ( 0.068 2.379 1.162) 2.648 5.200 ( -6.206 0.265 -1.046) 6.299 5.200 ( -6.206 0.265 1.046) 6.299 5.281 ( 2.859 1.242 -3.262) 4.512 5.281 ( 2.859 1.242 3.262) 4.512 5.342 ( -2.041 0.514 -2.908) 3.590 5.342 ( -2.041 0.514 2.908) 3.590 5.619 ( 2.035 2.344 -6.375) 7.090 5.619 ( 2.035 2.344 6.375) 7.090 5.645 ( -0.309 1.532 -7.541) 7.701 5.645 ( -0.309 1.532 7.541) 7.701 5.916 ( 1.204 -1.191 -5.049) 5.325 5.916 ( 1.204 -1.191 5.049) 5.325 5.949 ( -1.551 -1.726 -4.723) 5.262 5.949 ( -1.551 -1.726 4.723) 5.262 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 2.321 -2.426) 3.358 0.777 ( 0.000 2.321 2.426) 3.358 0.813 ( 0.000 -0.954 -3.890) 4.005 0.813 ( 0.000 -0.954 3.890) 4.006 0.970 ( 0.000 1.180 -4.509) 4.661 0.970 ( 0.000 1.180 4.509) 4.661 0.979 ( 0.000 0.570 -1.522) 1.625 0.979 ( 0.000 0.570 1.522) 1.625 1.055 ( 0.000 6.516 -3.037) 7.189 1.055 ( 0.000 6.516 3.037) 7.189 1.110 ( 0.000 0.601 -8.249) 8.271 1.110 ( 0.000 0.601 8.249) 8.271 1.188 ( 0.000 1.162 -1.830) 2.168 1.188 ( 0.000 1.162 1.830) 2.168 1.263 ( 0.000 -4.899 -5.531) 7.389 1.263 ( 0.000 -4.899 5.531) 7.389 1.338 ( 0.000 2.595 -1.598) 3.048 1.338 ( 0.000 2.595 1.598) 3.048 1.406 ( 0.000 -2.849 -7.526) 8.047 1.406 ( 0.000 -2.849 7.526) 8.047 1.492 ( 0.000 2.916 -9.687) 10.117 1.492 ( 0.000 2.916 9.687) 10.117 1.518 ( 0.000 -0.775 -0.800) 1.114 1.518 ( 0.000 -0.775 0.800) 1.114 1.529 ( 0.000 -1.201 -1.821) 2.181 1.529 ( 0.000 -1.201 1.821) 2.181 1.578 ( 0.000 -3.990 -9.735) 10.521 1.578 ( 0.000 -3.990 9.735) 10.521 1.721 ( 0.000 -0.158 -2.601) 2.606 1.721 ( 0.000 -0.158 2.601) 2.606 1.723 ( 0.000 -0.505 -2.406) 2.458 1.723 ( 0.000 -0.505 2.406) 2.458 1.765 ( 0.000 3.874 -0.560) 3.914 1.765 ( 0.000 3.874 0.560) 3.914 1.837 ( 0.000 -2.485 -3.669) 4.432 1.837 ( 0.000 -2.485 3.669) 4.432 1.923 ( 0.000 2.251 -0.737) 2.368 1.923 ( 0.000 2.251 0.737) 2.368 1.927 ( 0.000 3.828 -3.048) 4.893 1.927 ( 0.000 3.828 3.048) 4.893 2.005 ( 0.000 -1.032 -4.823) 4.932 2.005 ( 0.000 -1.032 4.823) 4.932 2.026 ( 0.000 -2.198 -3.460) 4.099 2.026 ( 0.000 -2.198 3.460) 4.099 2.112 ( 0.000 0.492 -0.546) 0.735 2.112 ( 0.000 0.492 0.546) 0.735 2.125 ( 0.000 -1.186 -2.522) 2.787 2.125 ( 0.000 -1.186 2.522) 2.787 2.252 ( 0.000 0.932 -6.995) 7.057 2.252 ( 0.000 0.932 6.995) 7.057 2.258 ( 0.000 1.041 -6.258) 6.344 2.258 ( 0.000 1.041 6.258) 6.344 2.308 ( 0.000 -1.242 -2.838) 3.098 2.308 ( 0.000 -1.242 2.838) 3.098 2.314 ( 0.000 1.511 -3.175) 3.516 2.314 ( 0.000 1.511 3.175) 3.516 2.378 ( 0.000 -0.795 -5.342) 5.401 2.378 ( 0.000 -0.795 5.342) 5.401 2.412 ( 0.000 -1.361 -2.040) 2.452 2.412 ( 0.000 -1.361 2.040) 2.452 2.549 ( 0.000 0.956 -1.761) 2.004 2.549 ( 0.000 0.956 1.761) 2.004 2.571 ( 0.000 -0.173 -0.503) 0.532 2.571 ( 0.000 -0.173 0.503) 0.532 2.693 ( 0.000 0.384 -2.365) 2.396 2.693 ( 0.000 0.384 2.365) 2.396 2.702 ( 0.000 -0.132 -2.273) 2.277 2.702 ( 0.000 -0.132 2.273) 2.277 2.868 ( 0.000 0.145 -1.978) 1.983 2.868 ( 0.000 0.145 1.978) 1.984 2.872 ( 0.000 1.103 -0.797) 1.361 2.872 ( 0.000 1.103 0.797) 1.361 2.977 ( 0.000 0.977 -3.540) 3.672 2.977 ( 0.000 0.977 3.540) 3.672 3.031 ( 0.000 -2.232 -1.959) 2.970 3.031 ( 0.000 -2.232 1.959) 2.970 3.227 ( 0.000 2.723 -5.325) 5.981 3.227 ( 0.000 2.723 5.325) 5.981 3.261 ( 0.000 -0.802 -4.894) 4.960 3.261 ( 0.000 -0.802 4.894) 4.960 3.338 ( 0.000 3.639 -0.218) 3.646 3.338 ( 0.000 3.639 0.218) 3.646 3.435 ( 0.000 -5.394 -0.441) 5.412 3.435 ( 0.000 -5.394 0.441) 5.412 3.509 ( 0.000 1.704 -2.790) 3.269 3.509 ( 0.000 1.704 2.790) 3.269 3.549 ( 0.000 -2.094 -1.722) 2.711 3.549 ( 0.000 -2.094 1.722) 2.711 3.772 ( 0.000 0.665 -4.083) 4.137 3.772 ( 0.000 0.665 4.083) 4.137 3.782 ( 0.000 0.014 -4.532) 4.532 3.782 ( 0.000 0.014 4.532) 4.532 3.893 ( 0.000 1.856 -2.312) 2.965 3.893 ( 0.000 1.856 2.312) 2.965 3.910 ( 0.000 0.100 -2.858) 2.860 3.910 ( 0.000 0.100 2.858) 2.860 4.031 ( 0.000 4.056 -1.427) 4.300 4.031 ( 0.000 4.056 1.427) 4.300 4.112 ( 0.000 -3.617 -1.429) 3.889 4.112 ( 0.000 -3.617 1.429) 3.889 4.132 ( 0.000 -0.147 -2.688) 2.692 4.132 ( 0.000 -0.147 2.688) 2.692 4.159 ( 0.000 -2.714 -3.551) 4.470 4.159 ( 0.000 -2.714 3.551) 4.470 4.330 ( 0.000 -1.305 -1.956) 2.351 4.330 ( 0.000 -1.305 1.956) 2.351 4.352 ( 0.000 -3.307 -2.139) 3.939 4.352 ( 0.000 -3.307 2.139) 3.939 4.518 ( 0.000 0.005 -3.107) 3.107 4.518 ( 0.000 0.005 3.107) 3.107 4.530 ( 0.000 -0.888 -3.665) 3.771 4.530 ( 0.000 -0.888 3.665) 3.771 4.613 ( 0.000 0.363 -1.167) 1.223 4.613 ( 0.000 0.363 1.167) 1.223 4.620 ( 0.000 0.102 -2.472) 2.474 4.620 ( 0.000 0.102 2.472) 2.474 4.717 ( 0.000 2.708 -4.369) 5.140 4.717 ( 0.000 2.708 4.369) 5.140 4.770 ( 0.000 -2.300 -3.827) 4.465 4.770 ( 0.000 -2.300 3.827) 4.465 4.850 ( 0.000 -0.283 -1.905) 1.926 4.850 ( 0.000 -0.283 1.905) 1.926 4.858 ( 0.000 -1.008 -1.837) 2.095 4.858 ( 0.000 -1.008 1.837) 2.095 4.988 ( 0.000 2.020 -2.960) 3.584 4.988 ( 0.000 2.020 2.960) 3.584 5.010 ( 0.000 -0.134 -2.930) 2.933 5.010 ( 0.000 -0.134 2.930) 2.933 5.206 ( 0.000 3.260 -1.454) 3.569 5.206 ( 0.000 3.260 1.454) 3.569 5.245 ( 0.000 0.370 -1.411) 1.459 5.245 ( 0.000 0.370 1.411) 1.459 5.295 ( 0.000 -0.161 -0.644) 0.664 5.295 ( 0.000 -0.161 0.644) 0.664 5.322 ( 0.000 -1.804 -2.961) 3.467 5.322 ( 0.000 -1.804 2.961) 3.467 5.655 ( 0.000 2.602 -5.445) 6.035 5.655 ( 0.000 2.602 5.445) 6.035 5.671 ( 0.000 0.816 -7.227) 7.273 5.671 ( 0.000 0.816 7.227) 7.273 5.891 ( 0.000 0.097 -4.682) 4.683 5.891 ( 0.000 0.097 4.682) 4.683 5.919 ( 0.000 -2.432 -4.923) 5.491 5.919 ( 0.000 -2.432 4.923) 5.491 ======================= Grid point 59 (24/24) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -0.707 -1.669 -3.904) 4.304 0.713 ( -0.707 -1.669 3.904) 4.304 0.784 ( -4.265 -1.208 -7.362) 8.594 0.784 ( -4.265 -1.208 7.362) 8.594 0.950 ( 0.839 2.430 -3.371) 4.239 0.950 ( 0.839 2.430 3.371) 4.239 1.000 ( -4.556 2.930 -5.786) 7.926 1.000 ( -4.556 2.930 5.786) 7.926 1.090 ( 2.125 1.074 -1.949) 3.077 1.090 ( 2.125 1.074 1.949) 3.077 1.097 ( 1.920 2.299 -3.330) 4.479 1.097 ( 1.920 2.299 3.330) 4.479 1.191 ( 1.178 0.852 -2.977) 3.313 1.191 ( 1.178 0.852 2.977) 3.313 1.236 ( -2.052 -2.942 -4.661) 5.881 1.236 ( -2.052 -2.942 4.661) 5.881 1.317 ( 1.322 0.448 -2.133) 2.549 1.317 ( 1.322 0.448 2.133) 2.549 1.376 ( -1.807 -1.378 -3.237) 3.955 1.376 ( -1.807 -1.378 3.237) 3.955 1.479 ( -0.789 1.222 -0.866) 1.693 1.479 ( -0.789 1.222 0.866) 1.693 1.513 ( -2.226 -2.157 -1.634) 3.504 1.513 ( -2.226 -2.157 1.634) 3.504 1.589 ( 3.451 1.462 -1.638) 4.090 1.589 ( 3.451 1.462 1.638) 4.090 1.629 ( 0.807 -2.085 -1.482) 2.682 1.629 ( 0.807 -2.085 1.482) 2.682 1.712 ( 2.210 0.716 -3.740) 4.403 1.712 ( 2.210 0.716 3.740) 4.403 1.733 ( 1.306 -0.037 -2.475) 2.799 1.733 ( 1.306 -0.037 2.475) 2.799 1.773 ( 0.500 -0.400 -1.744) 1.858 1.773 ( 0.500 -0.400 1.744) 1.858 1.823 ( -3.567 -0.234 -1.951) 4.073 1.823 ( -3.567 -0.234 1.951) 4.073 1.903 ( 0.823 3.563 -2.975) 4.714 1.903 ( 0.823 3.563 2.975) 4.714 1.932 ( -0.792 1.498 -3.513) 3.900 1.932 ( -0.792 1.498 3.513) 3.900 2.018 ( 0.884 -0.177 -3.829) 3.934 2.018 ( 0.884 -0.177 3.829) 3.934 2.039 ( -0.666 1.141 -2.170) 2.540 2.039 ( -0.666 1.141 2.170) 2.540 2.120 ( 2.069 -1.951 -1.962) 3.455 2.120 ( 2.069 -1.951 1.962) 3.455 2.156 ( 1.440 -2.071 -1.644) 3.011 2.156 ( 1.440 -2.071 1.644) 3.011 2.234 ( -0.184 1.101 -3.296) 3.480 2.234 ( -0.184 1.101 3.296) 3.480 2.249 ( -0.968 0.210 -4.352) 4.463 2.249 ( -0.968 0.210 4.352) 4.463 2.267 ( 0.774 -0.029 -1.952) 2.100 2.267 ( 0.774 -0.029 1.952) 2.100 2.346 ( -0.695 1.801 -2.706) 3.324 2.346 ( -0.695 1.801 2.706) 3.324 2.383 ( -0.735 -1.206 -3.008) 3.323 2.383 ( -0.735 -1.206 3.008) 3.323 2.406 ( -0.954 -1.801 -1.572) 2.574 2.406 ( -0.954 -1.801 1.572) 2.574 2.548 ( 0.241 1.292 -1.122) 1.728 2.548 ( 0.241 1.292 1.122) 1.728 2.559 ( -0.444 -0.003 -1.387) 1.457 2.559 ( -0.444 -0.003 1.387) 1.457 2.686 ( 0.699 -0.261 -1.647) 1.808 2.686 ( 0.699 -0.261 1.647) 1.808 2.704 ( -0.589 0.879 -2.232) 2.470 2.704 ( -0.589 0.879 2.232) 2.470 2.835 ( -0.209 0.183 -0.189) 0.336 2.835 ( -0.209 0.183 0.189) 0.336 2.879 ( -2.990 -1.464 -3.076) 4.533 2.879 ( -2.990 -1.464 3.076) 4.533 2.982 ( 3.036 1.663 -1.403) 3.735 2.982 ( 3.036 1.663 1.403) 3.735 3.035 ( -1.015 -0.130 -0.737) 1.261 3.035 ( -1.015 -0.130 0.737) 1.261 3.258 ( 1.731 1.717 -3.955) 4.646 3.258 ( 1.731 1.717 3.955) 4.646 3.271 ( 0.329 0.253 -3.335) 3.361 3.271 ( 0.329 0.253 3.335) 3.361 3.382 ( 3.614 2.092 -1.985) 4.624 3.382 ( 3.614 2.093 1.985) 4.624 3.450 ( -0.260 -2.247 -1.557) 2.746 3.450 ( -0.260 -2.247 1.557) 2.746 3.479 ( -0.743 -0.319 -1.931) 2.093 3.479 ( -0.743 -0.319 1.931) 2.094 3.523 ( -2.286 -2.499 -1.603) 3.747 3.523 ( -2.286 -2.499 1.603) 3.747 3.775 ( 0.455 0.806 -1.852) 2.071 3.775 ( 0.455 0.806 1.852) 2.071 3.784 ( -0.159 0.262 -2.542) 2.561 3.784 ( -0.159 0.262 2.542) 2.561 3.882 ( -0.050 0.896 -0.884) 1.259 3.882 ( -0.050 0.896 0.884) 1.259 3.900 ( -1.199 0.487 -2.394) 2.722 3.900 ( -1.199 0.487 2.394) 2.722 4.052 ( 1.560 3.207 -1.792) 3.991 4.052 ( 1.560 3.207 1.792) 3.991 4.084 ( -1.530 0.766 -2.076) 2.690 4.084 ( -1.530 0.766 2.076) 2.690 4.150 ( 0.961 -3.392 -1.223) 3.731 4.150 ( 0.961 -3.392 1.223) 3.731 4.165 ( -0.098 -2.637 -2.524) 3.651 4.165 ( -0.098 -2.637 2.524) 3.651 4.335 ( 0.475 -1.861 -1.163) 2.246 4.335 ( 0.475 -1.861 1.163) 2.246 4.347 ( -0.482 -2.829 -1.864) 3.422 4.347 ( -0.482 -2.829 1.864) 3.422 4.525 ( 0.687 -0.209 -4.794) 4.848 4.525 ( 0.687 -0.209 4.794) 4.848 4.536 ( -0.070 -0.681 -3.926) 3.985 4.536 ( -0.070 -0.681 3.926) 3.985 4.598 ( 0.032 0.323 -2.212) 2.235 4.598 ( 0.032 0.323 2.212) 2.235 4.617 ( -1.004 -0.104 -1.900) 2.151 4.617 ( -1.004 -0.104 1.900) 2.151 4.717 ( 0.373 1.660 -3.894) 4.249 4.717 ( 0.373 1.660 3.894) 4.249 4.739 ( -1.525 0.059 -2.949) 3.320 4.739 ( -1.525 0.059 2.949) 3.320 4.890 ( 2.706 -0.429 -0.119) 2.743 4.890 ( 2.706 -0.429 0.119) 2.743 4.909 ( 2.204 -1.174 -0.844) 2.636 4.909 ( 2.204 -1.174 0.844) 2.636 4.980 ( 0.421 0.882 -0.930) 1.349 4.980 ( 0.421 0.882 0.930) 1.349 5.015 ( -0.663 0.158 -2.203) 2.306 5.015 ( -0.663 0.158 2.203) 2.306 5.141 ( -1.659 1.374 -0.749) 2.281 5.141 ( -1.659 1.374 0.749) 2.281 5.191 ( -4.978 -0.793 -1.057) 5.150 5.191 ( -4.978 -0.793 1.057) 5.150 5.317 ( 2.552 1.700 -3.420) 4.594 5.317 ( 2.552 1.700 3.420) 4.594 5.348 ( -0.128 -0.118 -3.294) 3.299 5.348 ( -0.128 -0.118 3.294) 3.299 5.669 ( 0.947 1.950 -4.540) 5.031 5.669 ( 0.947 1.950 4.540) 5.031 5.677 ( 0.281 1.149 -5.705) 5.826 5.677 ( 0.281 1.149 5.705) 5.826 5.894 ( 0.355 -0.575 -4.830) 4.877 5.894 ( 0.355 -0.575 4.830) 4.877 5.908 ( -0.866 -1.882 -4.977) 5.391 5.908 ( -0.866 -1.882 4.977) 5.391 =================== 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 3/12960 10.0 2.041 1.435 3.901 0.000 0.000 0.000 3/12960 20.0 0.602 0.469 1.108 0.000 0.000 0.000 3/12960 30.0 0.335 0.271 0.614 0.000 0.000 0.000 3/12960 40.0 0.234 0.195 0.430 0.000 0.000 0.000 3/12960 50.0 0.182 0.154 0.335 0.000 0.000 0.000 3/12960 60.0 0.150 0.129 0.277 0.000 0.000 0.000 3/12960 70.0 0.128 0.111 0.238 0.000 0.000 0.000 3/12960 80.0 0.113 0.098 0.210 0.000 0.000 0.000 3/12960 90.0 0.101 0.087 0.188 0.000 0.000 0.000 3/12960 100.0 0.091 0.079 0.170 0.000 0.000 0.000 3/12960 110.0 0.083 0.072 0.155 0.000 0.000 0.000 3/12960 120.0 0.076 0.067 0.143 0.000 0.000 0.000 3/12960 130.0 0.071 0.062 0.133 0.000 0.000 0.000 3/12960 140.0 0.066 0.058 0.124 0.000 0.000 0.000 3/12960 150.0 0.062 0.054 0.116 0.000 0.000 0.000 3/12960 160.0 0.058 0.051 0.109 0.000 0.000 0.000 3/12960 170.0 0.054 0.048 0.103 0.000 0.000 0.000 3/12960 180.0 0.052 0.045 0.097 0.000 0.000 0.000 3/12960 190.0 0.049 0.043 0.092 0.000 0.000 0.000 3/12960 200.0 0.046 0.041 0.088 0.000 0.000 0.000 3/12960 210.0 0.044 0.039 0.084 0.000 0.000 0.000 3/12960 220.0 0.042 0.037 0.080 0.000 0.000 0.000 3/12960 230.0 0.041 0.036 0.077 0.000 0.000 0.000 3/12960 240.0 0.039 0.034 0.074 0.000 0.000 0.000 3/12960 250.0 0.037 0.033 0.071 0.000 0.000 0.000 3/12960 260.0 0.036 0.032 0.068 0.000 0.000 0.000 3/12960 270.0 0.035 0.030 0.066 0.000 0.000 0.000 3/12960 280.0 0.033 0.029 0.063 0.000 0.000 0.000 3/12960 290.0 0.032 0.028 0.061 0.000 0.000 0.000 3/12960 300.0 0.031 0.027 0.059 0.000 0.000 0.000 3/12960 310.0 0.030 0.026 0.057 0.000 0.000 0.000 3/12960 320.0 0.029 0.026 0.055 0.000 0.000 0.000 3/12960 330.0 0.028 0.025 0.054 0.000 0.000 0.000 3/12960 340.0 0.028 0.024 0.052 0.000 0.000 0.000 3/12960 350.0 0.027 0.023 0.051 0.000 0.000 0.000 3/12960 360.0 0.026 0.023 0.049 0.000 0.000 0.000 3/12960 370.0 0.025 0.022 0.048 0.000 0.000 0.000 3/12960 380.0 0.025 0.022 0.047 0.000 0.000 0.000 3/12960 390.0 0.024 0.021 0.046 0.000 0.000 0.000 3/12960 400.0 0.023 0.021 0.044 0.000 0.000 0.000 3/12960 410.0 0.023 0.020 0.043 0.000 0.000 0.000 3/12960 420.0 0.022 0.020 0.042 0.000 0.000 0.000 3/12960 430.0 0.022 0.019 0.041 0.000 0.000 0.000 3/12960 440.0 0.021 0.019 0.040 0.000 0.000 0.000 3/12960 450.0 0.021 0.018 0.040 0.000 0.000 0.000 3/12960 460.0 0.020 0.018 0.039 0.000 0.000 0.000 3/12960 470.0 0.020 0.018 0.038 0.000 0.000 0.000 3/12960 480.0 0.020 0.017 0.037 0.000 0.000 0.000 3/12960 490.0 0.019 0.017 0.036 0.000 0.000 0.000 3/12960 500.0 0.019 0.016 0.036 0.000 0.000 0.000 3/12960 510.0 0.018 0.016 0.035 0.000 0.000 0.000 3/12960 520.0 0.018 0.016 0.034 0.000 0.000 0.000 3/12960 530.0 0.018 0.016 0.034 0.000 0.000 0.000 3/12960 540.0 0.017 0.015 0.033 0.000 0.000 0.000 3/12960 550.0 0.017 0.015 0.032 0.000 0.000 0.000 3/12960 560.0 0.017 0.015 0.032 0.000 0.000 0.000 3/12960 570.0 0.016 0.014 0.031 0.000 0.000 0.000 3/12960 580.0 0.016 0.014 0.031 0.000 0.000 0.000 3/12960 590.0 0.016 0.014 0.030 0.000 0.000 0.000 3/12960 600.0 0.016 0.014 0.030 0.000 0.000 0.000 3/12960 610.0 0.015 0.014 0.029 0.000 0.000 0.000 3/12960 620.0 0.015 0.013 0.029 0.000 0.000 0.000 3/12960 630.0 0.015 0.013 0.028 0.000 0.000 0.000 3/12960 640.0 0.015 0.013 0.028 0.000 0.000 0.000 3/12960 650.0 0.014 0.013 0.027 0.000 0.000 0.000 3/12960 660.0 0.014 0.012 0.027 0.000 0.000 0.000 3/12960 670.0 0.014 0.012 0.027 0.000 0.000 0.000 3/12960 680.0 0.014 0.012 0.026 0.000 0.000 0.000 3/12960 690.0 0.014 0.012 0.026 0.000 0.000 0.000 3/12960 700.0 0.013 0.012 0.026 0.000 0.000 0.000 3/12960 710.0 0.013 0.012 0.025 0.000 0.000 0.000 3/12960 720.0 0.013 0.011 0.025 0.000 0.000 0.000 3/12960 730.0 0.013 0.011 0.024 0.000 0.000 0.000 3/12960 740.0 0.013 0.011 0.024 0.000 0.000 0.000 3/12960 750.0 0.013 0.011 0.024 0.000 0.000 0.000 3/12960 760.0 0.012 0.011 0.023 0.000 0.000 0.000 3/12960 770.0 0.012 0.011 0.023 0.000 0.000 0.000 3/12960 780.0 0.012 0.011 0.023 0.000 0.000 0.000 3/12960 790.0 0.012 0.010 0.023 0.000 0.000 0.000 3/12960 800.0 0.012 0.010 0.022 0.000 0.000 0.000 3/12960 810.0 0.012 0.010 0.022 0.000 0.000 0.000 3/12960 820.0 0.011 0.010 0.022 0.000 0.000 0.000 3/12960 830.0 0.011 0.010 0.022 0.000 0.000 0.000 3/12960 840.0 0.011 0.010 0.021 0.000 0.000 0.000 3/12960 850.0 0.011 0.010 0.021 0.000 0.000 0.000 3/12960 860.0 0.011 0.010 0.021 0.000 0.000 0.000 3/12960 870.0 0.011 0.009 0.021 0.000 0.000 0.000 3/12960 880.0 0.011 0.009 0.020 0.000 0.000 0.000 3/12960 890.0 0.011 0.009 0.020 0.000 0.000 0.000 3/12960 900.0 0.010 0.009 0.020 0.000 0.000 0.000 3/12960 910.0 0.010 0.009 0.020 0.000 0.000 0.000 3/12960 920.0 0.010 0.009 0.019 0.000 0.000 0.000 3/12960 930.0 0.010 0.009 0.019 0.000 0.000 0.000 3/12960 940.0 0.010 0.009 0.019 0.000 0.000 0.000 3/12960 950.0 0.010 0.009 0.019 0.000 0.000 0.000 3/12960 960.0 0.010 0.009 0.019 0.000 0.000 0.000 3/12960 970.0 0.010 0.009 0.018 0.000 0.000 0.000 3/12960 980.0 0.010 0.008 0.018 0.000 0.000 0.000 3/12960 990.0 0.010 0.008 0.018 0.000 0.000 0.000 3/12960 1000.0 0.009 0.008 0.018 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m356.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:15:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|