----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:30:19]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.070958785904788 2.927719420091621 2.980565779999996 b -5.070958785904778 2.927719420091621 2.980565779999996 c 0.000000000000005 -5.855438840183250 2.980565779999996 Atomic positions (fractional): *1 B 0.35874401535458 0.35874401535458 0.62030655095998 10.811 2 B 0.62030655095998 0.35874401535458 0.35874401535458 10.811 3 B 0.35874401535458 0.62030655095998 0.35874401535458 10.811 *4 B 0.03025110586508 0.47965138401511 0.47965138401511 10.811 5 B 0.47965138401511 0.47965138401511 0.03025110586508 10.811 6 B 0.47965138401511 0.03025110586508 0.47965138401511 10.811 *7 O 0.48970284019335 0.82458413556708 0.48970284019335 15.999 *8 O 0.44007019690594 0.44007019690594 0.44007019690594 15.999 9 O 0.82458413556708 0.48970284019335 0.48970284019335 15.999 10 O 0.48970284019335 0.48970284019335 0.82458413556708 15.999 *11 O 0.36612561629614 0.13437828779856 0.60092726395941 15.999 12 O 0.13437828779856 0.60092726395941 0.36612561629614 15.999 13 O 0.60092726395941 0.36612561629614 0.13437828779856 15.999 14 O 0.13437828779856 0.36612561629614 0.60092726395941 15.999 15 O 0.36612561629614 0.60092726395941 0.13437828779856 15.999 16 O 0.60092726395941 0.13437828779856 0.36612561629614 15.999 *17 K 0.93002632406709 0.93002632406709 0.47058806192664 39.098 18 K 0.47058806192664 0.93002632406709 0.93002632406709 39.098 19 K 0.93002632406709 0.47058806192664 0.93002632406709 39.098 *20 Br 0.99348850540684 0.99348850540684 0.99348850540684 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.141917571809566 0.000000000000000 0.000000000000000 b -5.070958785904783 8.783158260274872 0.000000000000000 c 0.000000000000000 0.000000000000000 8.941697339999997 Atomic positions (fractional): *1 B 0.91281248813153 0.82562497626307 0.44593152722305 10.811 > 1 2 B 0.17437502373693 0.08718751186847 0.44593152722305 10.811 > 2 3 B 0.91281248813153 0.08718751186847 0.44593152722305 10.811 > 3 *4 B 0.70039981456665 0.85019990728332 0.32985129129843 10.811 > 4 5 B 0.14980009271668 0.29960018543335 0.32985129129843 10.811 > 5 6 B 0.14980009271668 0.85019990728332 0.32985129129843 10.811 > 6 7 B 0.57947915479820 0.15895830959640 0.77926486055638 10.811 > 1 8 B 0.84104169040360 0.42052084520180 0.77926486055638 10.811 > 2 9 B 0.57947915479820 0.42052084520180 0.77926486055638 10.811 > 3 10 B 0.36706648123331 0.18353324061666 0.66318462463177 10.811 > 4 11 B 0.81646675938334 0.63293351876669 0.66318462463177 10.811 > 5 12 B 0.81646675938334 0.18353324061666 0.66318462463177 10.811 > 6 13 B 0.24614582146487 0.49229164292973 0.11259819388971 10.811 > 1 14 B 0.50770835707027 0.75385417853513 0.11259819388971 10.811 > 2 15 B 0.24614582146487 0.75385417853513 0.11259819388971 10.811 > 3 16 B 0.03373314789998 0.51686657394999 0.99651795796510 10.811 > 4 17 B 0.48313342605001 0.96626685210002 0.99651795796510 10.811 > 5 18 B 0.48313342605001 0.51686657394999 0.99651795796510 10.811 > 6 *19 O 0.88837290154209 0.11162709845791 0.60132993865126 15.999 > 7 *20 O 0.00000000000000 0.00000000000000 0.44007019690594 15.999 > 8 21 O 0.22325419691582 0.11162709845791 0.60132993865126 15.999 > 9 22 O 0.88837290154209 0.77674580308418 0.60132993865126 15.999 > 10 *23 O 0.99898189361144 0.76621645872529 0.36714372268470 15.999 > 11 24 O 0.76723456511385 0.00101810638856 0.36714372268470 15.999 > 12 25 O 0.23378354127471 0.23276543488615 0.36714372268470 15.999 > 13 26 O 0.76723456511385 0.76621645872529 0.36714372268470 15.999 > 14 27 O 0.99898189361144 0.23276543488615 0.36714372268470 15.999 > 15 28 O 0.23378354127471 0.00101810638856 0.36714372268470 15.999 > 16 29 O 0.55503956820876 0.44496043179124 0.93466327198460 15.999 > 7 30 O 0.66666666666667 0.33333333333333 0.77340353023927 15.999 > 8 31 O 0.88992086358249 0.44496043179124 0.93466327198460 15.999 > 9 32 O 0.55503956820876 0.11007913641751 0.93466327198460 15.999 > 10 33 O 0.66564856027811 0.09954979205862 0.70047705601804 15.999 > 11 34 O 0.43390123178052 0.33435143972190 0.70047705601804 15.999 > 12 35 O 0.90045020794137 0.56609876821948 0.70047705601804 15.999 > 13 36 O 0.43390123178052 0.09954979205862 0.70047705601804 15.999 > 14 37 O 0.66564856027811 0.56609876821948 0.70047705601804 15.999 > 15 38 O 0.90045020794137 0.33435143972190 0.70047705601804 15.999 > 16 39 O 0.22170623487542 0.77829376512458 0.26799660531793 15.999 > 7 40 O 0.33333333333333 0.66666666666667 0.10673686357260 15.999 > 8 41 O 0.55658753024915 0.77829376512458 0.26799660531793 15.999 > 9 42 O 0.22170623487542 0.44341246975085 0.26799660531793 15.999 > 10 43 O 0.33231522694477 0.43288312539196 0.03381038935137 15.999 > 11 44 O 0.10056789844719 0.66768477305523 0.03381038935137 15.999 > 12 45 O 0.56711687460804 0.89943210155281 0.03381038935137 15.999 > 13 46 O 0.10056789844719 0.43288312539196 0.03381038935137 15.999 > 14 47 O 0.33231522694477 0.89943210155281 0.03381038935137 15.999 > 15 48 O 0.56711687460804 0.66768477305523 0.03381038935137 15.999 > 16 *49 K 0.15314608738015 0.30629217476030 0.77688023668694 39.098 > 17 50 K 0.69370782523970 0.84685391261985 0.77688023668694 39.098 > 18 51 K 0.15314608738015 0.84685391261985 0.77688023668694 39.098 > 19 52 K 0.81981275404682 0.63962550809364 0.11021357002027 39.098 > 17 53 K 0.36037449190637 0.18018724595318 0.11021357002027 39.098 > 18 54 K 0.81981275404682 0.18018724595318 0.11021357002027 39.098 > 19 55 K 0.48647942071348 0.97295884142697 0.44354690335361 39.098 > 17 56 K 0.02704115857303 0.51352057928651 0.44354690335361 39.098 > 18 57 K 0.48647942071348 0.51352057928651 0.44354690335361 39.098 > 19 *58 Br 0.00000000000000 0.00000000000000 0.99348850540684 79.904 > 20 59 Br 0.66666666666667 0.33333333333333 0.32682183874017 79.904 > 20 60 Br 0.33333333333333 0.66666666666667 0.66015517207350 79.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.141917571809566 0.000000000000000 0.000000000000000 b -5.070958785904783 8.783158260274872 0.000000000000000 c 0.000000000000000 0.000000000000000 17.883394679999995 Atomic positions (fractional): *1 B 0.91281248813153 0.82562497626307 0.22296576361152 10.811 > 1 2 B 0.91281248813153 0.82562497626307 0.72296576361152 10.811 > 1 3 B 0.17437502373693 0.08718751186847 0.22296576361152 10.811 > 2 4 B 0.17437502373693 0.08718751186847 0.72296576361152 10.811 > 2 5 B 0.91281248813153 0.08718751186847 0.22296576361152 10.811 > 3 6 B 0.91281248813153 0.08718751186847 0.72296576361152 10.811 > 3 *7 B 0.70039981456665 0.85019990728332 0.16492564564922 10.811 > 4 8 B 0.70039981456665 0.85019990728332 0.66492564564922 10.811 > 4 9 B 0.14980009271668 0.29960018543335 0.16492564564922 10.811 > 5 10 B 0.14980009271668 0.29960018543335 0.66492564564922 10.811 > 5 11 B 0.14980009271668 0.85019990728332 0.16492564564922 10.811 > 6 12 B 0.14980009271668 0.85019990728332 0.66492564564922 10.811 > 6 13 B 0.57947915479820 0.15895830959640 0.38963243027819 10.811 > 1 14 B 0.57947915479820 0.15895830959640 0.88963243027819 10.811 > 1 15 B 0.84104169040360 0.42052084520180 0.38963243027819 10.811 > 2 16 B 0.84104169040360 0.42052084520180 0.88963243027819 10.811 > 2 17 B 0.57947915479820 0.42052084520180 0.38963243027819 10.811 > 3 18 B 0.57947915479820 0.42052084520180 0.88963243027819 10.811 > 3 19 B 0.36706648123331 0.18353324061666 0.33159231231588 10.811 > 4 20 B 0.36706648123331 0.18353324061666 0.83159231231588 10.811 > 4 21 B 0.81646675938334 0.63293351876669 0.33159231231588 10.811 > 5 22 B 0.81646675938334 0.63293351876669 0.83159231231588 10.811 > 5 23 B 0.81646675938334 0.18353324061666 0.33159231231588 10.811 > 6 24 B 0.81646675938334 0.18353324061666 0.83159231231588 10.811 > 6 25 B 0.24614582146487 0.49229164292973 0.05629909694486 10.811 > 1 26 B 0.24614582146487 0.49229164292973 0.55629909694486 10.811 > 1 27 B 0.50770835707027 0.75385417853513 0.05629909694486 10.811 > 2 28 B 0.50770835707027 0.75385417853513 0.55629909694486 10.811 > 2 29 B 0.24614582146487 0.75385417853513 0.05629909694486 10.811 > 3 30 B 0.24614582146487 0.75385417853513 0.55629909694486 10.811 > 3 31 B 0.03373314789998 0.51686657394999 0.49825897898255 10.811 > 4 32 B 0.03373314789998 0.51686657394999 0.99825897898255 10.811 > 4 33 B 0.48313342605001 0.96626685210002 0.49825897898255 10.811 > 5 34 B 0.48313342605001 0.96626685210002 0.99825897898255 10.811 > 5 35 B 0.48313342605001 0.51686657394999 0.49825897898255 10.811 > 6 36 B 0.48313342605001 0.51686657394999 0.99825897898255 10.811 > 6 *37 O 0.88837290154209 0.11162709845791 0.30066496932563 15.999 > 7 38 O 0.88837290154209 0.11162709845791 0.80066496932563 15.999 > 7 *39 O 0.00000000000000 0.00000000000000 0.22003509845297 15.999 > 8 40 O 0.00000000000000 0.00000000000000 0.72003509845297 15.999 > 8 41 O 0.22325419691582 0.11162709845791 0.30066496932563 15.999 > 9 42 O 0.22325419691582 0.11162709845791 0.80066496932563 15.999 > 9 43 O 0.88837290154209 0.77674580308418 0.30066496932563 15.999 > 10 44 O 0.88837290154209 0.77674580308418 0.80066496932563 15.999 > 10 *45 O 0.99898189361144 0.76621645872529 0.18357186134235 15.999 > 11 46 O 0.99898189361144 0.76621645872529 0.68357186134235 15.999 > 11 47 O 0.76723456511385 0.00101810638856 0.18357186134235 15.999 > 12 48 O 0.76723456511385 0.00101810638856 0.68357186134235 15.999 > 12 49 O 0.23378354127471 0.23276543488615 0.18357186134235 15.999 > 13 50 O 0.23378354127471 0.23276543488615 0.68357186134235 15.999 > 13 51 O 0.76723456511385 0.76621645872529 0.18357186134235 15.999 > 14 52 O 0.76723456511385 0.76621645872529 0.68357186134235 15.999 > 14 53 O 0.99898189361144 0.23276543488615 0.18357186134235 15.999 > 15 54 O 0.99898189361144 0.23276543488615 0.68357186134235 15.999 > 15 55 O 0.23378354127471 0.00101810638856 0.18357186134235 15.999 > 16 56 O 0.23378354127471 0.00101810638856 0.68357186134235 15.999 > 16 57 O 0.55503956820876 0.44496043179124 0.46733163599230 15.999 > 7 58 O 0.55503956820876 0.44496043179124 0.96733163599230 15.999 > 7 59 O 0.66666666666667 0.33333333333333 0.38670176511963 15.999 > 8 60 O 0.66666666666667 0.33333333333333 0.88670176511963 15.999 > 8 61 O 0.88992086358249 0.44496043179124 0.46733163599230 15.999 > 9 62 O 0.88992086358249 0.44496043179124 0.96733163599230 15.999 > 9 63 O 0.55503956820876 0.11007913641751 0.46733163599230 15.999 > 10 64 O 0.55503956820876 0.11007913641751 0.96733163599230 15.999 > 10 65 O 0.66564856027811 0.09954979205862 0.35023852800902 15.999 > 11 66 O 0.66564856027811 0.09954979205862 0.85023852800902 15.999 > 11 67 O 0.43390123178052 0.33435143972190 0.35023852800902 15.999 > 12 68 O 0.43390123178052 0.33435143972190 0.85023852800902 15.999 > 12 69 O 0.90045020794137 0.56609876821948 0.35023852800902 15.999 > 13 70 O 0.90045020794137 0.56609876821948 0.85023852800902 15.999 > 13 71 O 0.43390123178052 0.09954979205862 0.35023852800902 15.999 > 14 72 O 0.43390123178052 0.09954979205862 0.85023852800902 15.999 > 14 73 O 0.66564856027811 0.56609876821948 0.35023852800902 15.999 > 15 74 O 0.66564856027811 0.56609876821948 0.85023852800902 15.999 > 15 75 O 0.90045020794137 0.33435143972190 0.35023852800902 15.999 > 16 76 O 0.90045020794137 0.33435143972190 0.85023852800902 15.999 > 16 77 O 0.22170623487542 0.77829376512458 0.13399830265896 15.999 > 7 78 O 0.22170623487542 0.77829376512458 0.63399830265896 15.999 > 7 79 O 0.33333333333333 0.66666666666667 0.05336843178630 15.999 > 8 80 O 0.33333333333333 0.66666666666667 0.55336843178630 15.999 > 8 81 O 0.55658753024915 0.77829376512458 0.13399830265896 15.999 > 9 82 O 0.55658753024915 0.77829376512458 0.63399830265896 15.999 > 9 83 O 0.22170623487542 0.44341246975085 0.13399830265896 15.999 > 10 84 O 0.22170623487542 0.44341246975085 0.63399830265896 15.999 > 10 85 O 0.33231522694477 0.43288312539196 0.01690519467568 15.999 > 11 86 O 0.33231522694477 0.43288312539196 0.51690519467568 15.999 > 11 87 O 0.10056789844719 0.66768477305523 0.01690519467568 15.999 > 12 88 O 0.10056789844719 0.66768477305523 0.51690519467568 15.999 > 12 89 O 0.56711687460804 0.89943210155281 0.01690519467568 15.999 > 13 90 O 0.56711687460804 0.89943210155281 0.51690519467568 15.999 > 13 91 O 0.10056789844719 0.43288312539196 0.01690519467568 15.999 > 14 92 O 0.10056789844719 0.43288312539196 0.51690519467568 15.999 > 14 93 O 0.33231522694477 0.89943210155281 0.01690519467568 15.999 > 15 94 O 0.33231522694477 0.89943210155281 0.51690519467568 15.999 > 15 95 O 0.56711687460804 0.66768477305523 0.01690519467568 15.999 > 16 96 O 0.56711687460804 0.66768477305523 0.51690519467568 15.999 > 16 *97 K 0.15314608738015 0.30629217476030 0.38844011834347 39.098 > 17 98 K 0.15314608738015 0.30629217476030 0.88844011834347 39.098 > 17 99 K 0.69370782523970 0.84685391261985 0.38844011834347 39.098 > 18 100 K 0.69370782523970 0.84685391261985 0.88844011834347 39.098 > 18 101 K 0.15314608738015 0.84685391261985 0.38844011834347 39.098 > 19 102 K 0.15314608738015 0.84685391261985 0.88844011834347 39.098 > 19 103 K 0.81981275404682 0.63962550809364 0.05510678501014 39.098 > 17 104 K 0.81981275404682 0.63962550809364 0.55510678501014 39.098 > 17 105 K 0.36037449190637 0.18018724595318 0.05510678501014 39.098 > 18 106 K 0.36037449190637 0.18018724595318 0.55510678501014 39.098 > 18 107 K 0.81981275404682 0.18018724595318 0.05510678501014 39.098 > 19 108 K 0.81981275404682 0.18018724595318 0.55510678501014 39.098 > 19 109 K 0.48647942071348 0.97295884142697 0.22177345167680 39.098 > 17 110 K 0.48647942071348 0.97295884142697 0.72177345167680 39.098 > 17 111 K 0.02704115857303 0.51352057928651 0.22177345167680 39.098 > 18 112 K 0.02704115857303 0.51352057928651 0.72177345167680 39.098 > 18 113 K 0.48647942071348 0.51352057928651 0.22177345167680 39.098 > 19 114 K 0.48647942071348 0.51352057928651 0.72177345167680 39.098 > 19 *115 Br 0.00000000000000 0.00000000000000 0.49674425270342 79.904 > 20 116 Br 0.00000000000000 0.00000000000000 0.99674425270342 79.904 > 20 117 Br 0.66666666666667 0.33333333333333 0.16341091937009 79.904 > 20 118 Br 0.66666666666667 0.33333333333333 0.66341091937009 79.904 > 20 119 Br 0.33333333333333 0.66666666666667 0.33007758603675 79.904 > 20 120 Br 0.33333333333333 0.66666666666667 0.83007758603675 79.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6587928 -0.0000000 0.0000000 0.0000000 2.6587928 0.0000000 0.0000000 0.0000000 2.4928388 -------------------------- Born effective charges -------------------------- 1 B 2.4847784 -0.0000000 -0.0000000 -0.0000000 2.3989180 -0.6311138 0.0000000 -0.1794822 2.5976847 2 B 2.4203831 -0.0371786 0.5465605 -0.0371786 2.4633133 0.3155569 0.1554361 0.0897411 2.5976847 3 B 2.4203831 0.0371786 -0.5465605 0.0371786 2.4633133 0.3155569 -0.1554361 0.0897411 2.5976847 4 B 2.5623172 0.0200964 0.7489573 0.0200964 2.5391119 0.4324107 0.9151456 0.5283595 1.1794966 5 B 2.5275092 0.0000000 -0.0000000 -0.0000000 2.5739199 -0.8648213 0.0000000 -1.0567191 1.1794966 6 B 2.5623172 -0.0200964 -0.7489573 -0.0200964 2.5391119 0.4324107 -0.9151456 0.5283595 1.1794966 7 O -1.8218940 0.4099326 0.8223316 0.4099326 -1.3485446 -0.4747734 0.7957851 -0.4594467 -1.9608099 8 O -2.0607444 -0.0000000 -0.0000000 -0.0000000 -2.0607444 -0.0000000 0.0000000 -0.0000000 -0.8755824 9 O -1.8218940 -0.4099326 -0.8223316 -0.4099326 -1.3485446 -0.4747734 -0.7957851 -0.4594467 -1.9608099 10 O -1.1118699 -0.0000000 0.0000000 -0.0000000 -2.0585687 0.9495467 0.0000000 0.9188935 -1.9608099 11 O -2.1909196 -0.1290715 0.5542971 -0.2078637 -1.3553968 0.0806945 0.5949555 -0.0298607 -1.1743970 12 O -1.4183803 -0.2381621 -0.2072650 -0.3169543 -2.1279362 -0.5203826 -0.3233378 -0.5003162 -1.1743970 13 O -1.7101747 0.4854219 -0.3470321 0.4066297 -1.8361417 0.4396881 -0.2716176 0.5301769 -1.1743970 14 O -2.1909196 0.1290715 -0.5542971 0.2078637 -1.3553968 0.0806945 -0.5949555 -0.0298607 -1.1743970 15 O -1.7101747 -0.4854219 0.3470321 -0.4066297 -1.8361417 0.4396881 0.2716176 0.5301769 -1.1743970 16 O -1.4183803 0.2381621 0.2072650 0.3169543 -2.1279362 -0.5203826 0.3233378 -0.5003162 -1.1743970 17 K 1.1998183 0.0000000 0.0000000 -0.0000000 1.2123569 0.0630656 0.0000000 0.0372495 1.1505574 18 K 1.2092223 0.0054294 -0.0546164 0.0054294 1.2029530 -0.0315328 -0.0322590 -0.0186247 1.1505574 19 K 1.2092223 -0.0054294 0.0546164 -0.0054294 1.2029530 -0.0315328 0.0322590 -0.0186247 1.1505574 20 Br -1.1405996 -0.0000000 -0.0000000 -0.0000000 -1.1405996 -0.0000000 0.0000000 -0.0000000 -0.9788220 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 13488/13488 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1894 Number of blocks in projector: 1036 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 830 Use submatrix version of eigh solver. (1) Block: 500 / 830 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 830 / 830 (1) 320 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 792 / 792 (1) 284 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 272 Use standard eigh solver. Tree of FC basis block matrices: - (1894, 1861), data: False |-- (272, 265), data: True |-- (792, 780), data: False |-- (792, 8), data: (792, 20) @ (20, 8) |-- (292, 284), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (830, 816), data: False |-- (830, 10), data: (830, 24) @ (24, 10) |-- (330, 320), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 400 - Time: 3.238 Solver_block: 200 / 400 - Time: 3.244 Solver_block: 300 / 400 - Time: 3.239 Solver_block: 400 / 400 - Time: 3.236 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 13488/13488 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1894 Number of blocks in projector: 1036 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 830 Use submatrix version of eigh solver. (1) Block: 500 / 830 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 830 / 830 (1) 320 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 792 / 792 (1) 284 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 272 Use standard eigh solver. Tree of FC basis block matrices: - (1894, 1861), data: False |-- (272, 265), data: True |-- (792, 780), data: False |-- (792, 8), data: (792, 20) @ (20, 8) |-- (292, 284), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (830, 816), data: False |-- (830, 10), data: (830, 24) @ (24, 10) |-- (330, 320), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 05:30:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:30:51]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.070958785904788 2.927719420091621 2.980565779999996 b -5.070958785904778 2.927719420091621 2.980565779999996 c 0.000000000000005 -5.855438840183250 2.980565779999996 Atomic positions (fractional): 1 B 0.35874401535458 0.35874401535458 0.62030655095998 10.811 2 B 0.62030655095998 0.35874401535458 0.35874401535458 10.811 3 B 0.35874401535458 0.62030655095998 0.35874401535458 10.811 4 B 0.03025110586508 0.47965138401511 0.47965138401511 10.811 5 B 0.47965138401511 0.47965138401511 0.03025110586508 10.811 6 B 0.47965138401511 0.03025110586508 0.47965138401511 10.811 7 O 0.48970284019335 0.82458413556708 0.48970284019335 15.999 8 O 0.44007019690594 0.44007019690594 0.44007019690594 15.999 9 O 0.82458413556708 0.48970284019335 0.48970284019335 15.999 10 O 0.48970284019335 0.48970284019335 0.82458413556708 15.999 11 O 0.36612561629614 0.13437828779856 0.60092726395941 15.999 12 O 0.13437828779856 0.60092726395941 0.36612561629614 15.999 13 O 0.60092726395941 0.36612561629614 0.13437828779856 15.999 14 O 0.13437828779856 0.36612561629614 0.60092726395941 15.999 15 O 0.36612561629614 0.60092726395941 0.13437828779856 15.999 16 O 0.60092726395941 0.13437828779856 0.36612561629614 15.999 17 K 0.93002632406709 0.93002632406709 0.47058806192664 39.098 18 K 0.47058806192664 0.93002632406709 0.93002632406709 39.098 19 K 0.93002632406709 0.47058806192664 0.93002632406709 39.098 20 Br 0.99348850540684 0.99348850540684 0.99348850540684 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.141917571809566 0.000000000000000 0.000000000000000 b -5.070958785904783 8.783158260274872 0.000000000000000 c 0.000000000000000 0.000000000000000 17.883394679999995 Atomic positions (fractional): 1 B 0.91281248813153 0.82562497626307 0.22296576361152 10.811 > 1 2 B 0.91281248813153 0.82562497626307 0.72296576361152 10.811 > 1 3 B 0.17437502373693 0.08718751186847 0.22296576361152 10.811 > 3 4 B 0.17437502373693 0.08718751186847 0.72296576361152 10.811 > 3 5 B 0.91281248813153 0.08718751186847 0.22296576361152 10.811 > 5 6 B 0.91281248813153 0.08718751186847 0.72296576361152 10.811 > 5 7 B 0.70039981456665 0.85019990728332 0.16492564564922 10.811 > 7 8 B 0.70039981456665 0.85019990728332 0.66492564564922 10.811 > 7 9 B 0.14980009271668 0.29960018543335 0.16492564564922 10.811 > 9 10 B 0.14980009271668 0.29960018543335 0.66492564564922 10.811 > 9 11 B 0.14980009271668 0.85019990728332 0.16492564564922 10.811 > 11 12 B 0.14980009271668 0.85019990728332 0.66492564564922 10.811 > 11 13 B 0.57947915479820 0.15895830959640 0.38963243027819 10.811 > 1 14 B 0.57947915479820 0.15895830959640 0.88963243027819 10.811 > 1 15 B 0.84104169040360 0.42052084520180 0.38963243027819 10.811 > 3 16 B 0.84104169040360 0.42052084520180 0.88963243027819 10.811 > 3 17 B 0.57947915479820 0.42052084520180 0.38963243027819 10.811 > 5 18 B 0.57947915479820 0.42052084520180 0.88963243027819 10.811 > 5 19 B 0.36706648123331 0.18353324061666 0.33159231231588 10.811 > 7 20 B 0.36706648123331 0.18353324061666 0.83159231231588 10.811 > 7 21 B 0.81646675938334 0.63293351876669 0.33159231231588 10.811 > 9 22 B 0.81646675938334 0.63293351876669 0.83159231231588 10.811 > 9 23 B 0.81646675938334 0.18353324061666 0.33159231231588 10.811 > 11 24 B 0.81646675938334 0.18353324061666 0.83159231231588 10.811 > 11 25 B 0.24614582146487 0.49229164292973 0.05629909694486 10.811 > 1 26 B 0.24614582146487 0.49229164292973 0.55629909694486 10.811 > 1 27 B 0.50770835707027 0.75385417853513 0.05629909694486 10.811 > 3 28 B 0.50770835707027 0.75385417853513 0.55629909694486 10.811 > 3 29 B 0.24614582146487 0.75385417853513 0.05629909694486 10.811 > 5 30 B 0.24614582146487 0.75385417853513 0.55629909694486 10.811 > 5 31 B 0.03373314789998 0.51686657394999 0.49825897898255 10.811 > 7 32 B 0.03373314789998 0.51686657394999 0.99825897898255 10.811 > 7 33 B 0.48313342605001 0.96626685210002 0.49825897898255 10.811 > 9 34 B 0.48313342605001 0.96626685210002 0.99825897898255 10.811 > 9 35 B 0.48313342605001 0.51686657394999 0.49825897898255 10.811 > 11 36 B 0.48313342605001 0.51686657394999 0.99825897898255 10.811 > 11 37 O 0.88837290154209 0.11162709845791 0.30066496932563 15.999 > 37 38 O 0.88837290154209 0.11162709845791 0.80066496932563 15.999 > 37 39 O 0.00000000000000 0.00000000000000 0.22003509845297 15.999 > 39 40 O 0.00000000000000 0.00000000000000 0.72003509845297 15.999 > 39 41 O 0.22325419691582 0.11162709845791 0.30066496932563 15.999 > 41 42 O 0.22325419691582 0.11162709845791 0.80066496932563 15.999 > 41 43 O 0.88837290154209 0.77674580308418 0.30066496932563 15.999 > 43 44 O 0.88837290154209 0.77674580308418 0.80066496932563 15.999 > 43 45 O 0.99898189361144 0.76621645872529 0.18357186134235 15.999 > 45 46 O 0.99898189361144 0.76621645872529 0.68357186134235 15.999 > 45 47 O 0.76723456511385 0.00101810638856 0.18357186134235 15.999 > 47 48 O 0.76723456511385 0.00101810638856 0.68357186134235 15.999 > 47 49 O 0.23378354127471 0.23276543488615 0.18357186134235 15.999 > 49 50 O 0.23378354127471 0.23276543488615 0.68357186134235 15.999 > 49 51 O 0.76723456511385 0.76621645872529 0.18357186134235 15.999 > 51 52 O 0.76723456511385 0.76621645872529 0.68357186134235 15.999 > 51 53 O 0.99898189361144 0.23276543488615 0.18357186134235 15.999 > 53 54 O 0.99898189361144 0.23276543488615 0.68357186134235 15.999 > 53 55 O 0.23378354127471 0.00101810638856 0.18357186134235 15.999 > 55 56 O 0.23378354127471 0.00101810638856 0.68357186134235 15.999 > 55 57 O 0.55503956820876 0.44496043179124 0.46733163599230 15.999 > 37 58 O 0.55503956820876 0.44496043179124 0.96733163599230 15.999 > 37 59 O 0.66666666666667 0.33333333333333 0.38670176511963 15.999 > 39 60 O 0.66666666666667 0.33333333333333 0.88670176511963 15.999 > 39 61 O 0.88992086358249 0.44496043179124 0.46733163599230 15.999 > 41 62 O 0.88992086358249 0.44496043179124 0.96733163599230 15.999 > 41 63 O 0.55503956820876 0.11007913641751 0.46733163599230 15.999 > 43 64 O 0.55503956820876 0.11007913641751 0.96733163599230 15.999 > 43 65 O 0.66564856027811 0.09954979205862 0.35023852800902 15.999 > 45 66 O 0.66564856027811 0.09954979205862 0.85023852800902 15.999 > 45 67 O 0.43390123178052 0.33435143972190 0.35023852800902 15.999 > 47 68 O 0.43390123178052 0.33435143972190 0.85023852800902 15.999 > 47 69 O 0.90045020794137 0.56609876821948 0.35023852800902 15.999 > 49 70 O 0.90045020794137 0.56609876821948 0.85023852800902 15.999 > 49 71 O 0.43390123178052 0.09954979205862 0.35023852800902 15.999 > 51 72 O 0.43390123178052 0.09954979205862 0.85023852800902 15.999 > 51 73 O 0.66564856027811 0.56609876821948 0.35023852800902 15.999 > 53 74 O 0.66564856027811 0.56609876821948 0.85023852800902 15.999 > 53 75 O 0.90045020794137 0.33435143972190 0.35023852800902 15.999 > 55 76 O 0.90045020794137 0.33435143972190 0.85023852800902 15.999 > 55 77 O 0.22170623487542 0.77829376512458 0.13399830265896 15.999 > 37 78 O 0.22170623487542 0.77829376512458 0.63399830265896 15.999 > 37 79 O 0.33333333333333 0.66666666666667 0.05336843178630 15.999 > 39 80 O 0.33333333333333 0.66666666666667 0.55336843178630 15.999 > 39 81 O 0.55658753024915 0.77829376512458 0.13399830265896 15.999 > 41 82 O 0.55658753024915 0.77829376512458 0.63399830265896 15.999 > 41 83 O 0.22170623487542 0.44341246975085 0.13399830265896 15.999 > 43 84 O 0.22170623487542 0.44341246975085 0.63399830265896 15.999 > 43 85 O 0.33231522694477 0.43288312539196 0.01690519467568 15.999 > 45 86 O 0.33231522694477 0.43288312539196 0.51690519467568 15.999 > 45 87 O 0.10056789844719 0.66768477305523 0.01690519467568 15.999 > 47 88 O 0.10056789844719 0.66768477305523 0.51690519467568 15.999 > 47 89 O 0.56711687460804 0.89943210155281 0.01690519467568 15.999 > 49 90 O 0.56711687460804 0.89943210155281 0.51690519467568 15.999 > 49 91 O 0.10056789844719 0.43288312539196 0.01690519467568 15.999 > 51 92 O 0.10056789844719 0.43288312539196 0.51690519467568 15.999 > 51 93 O 0.33231522694477 0.89943210155281 0.01690519467568 15.999 > 53 94 O 0.33231522694477 0.89943210155281 0.51690519467568 15.999 > 53 95 O 0.56711687460804 0.66768477305523 0.01690519467568 15.999 > 55 96 O 0.56711687460804 0.66768477305523 0.51690519467568 15.999 > 55 97 K 0.15314608738015 0.30629217476030 0.38844011834347 39.098 > 97 98 K 0.15314608738015 0.30629217476030 0.88844011834347 39.098 > 97 99 K 0.69370782523970 0.84685391261985 0.38844011834347 39.098 > 99 100 K 0.69370782523970 0.84685391261985 0.88844011834347 39.098 > 99 101 K 0.15314608738015 0.84685391261985 0.38844011834347 39.098 > 101 102 K 0.15314608738015 0.84685391261985 0.88844011834347 39.098 > 101 103 K 0.81981275404682 0.63962550809364 0.05510678501014 39.098 > 97 104 K 0.81981275404682 0.63962550809364 0.55510678501014 39.098 > 97 105 K 0.36037449190637 0.18018724595318 0.05510678501014 39.098 > 99 106 K 0.36037449190637 0.18018724595318 0.55510678501014 39.098 > 99 107 K 0.81981275404682 0.18018724595318 0.05510678501014 39.098 > 101 108 K 0.81981275404682 0.18018724595318 0.55510678501014 39.098 > 101 109 K 0.48647942071348 0.97295884142697 0.22177345167680 39.098 > 97 110 K 0.48647942071348 0.97295884142697 0.72177345167680 39.098 > 97 111 K 0.02704115857303 0.51352057928651 0.22177345167680 39.098 > 99 112 K 0.02704115857303 0.51352057928651 0.72177345167680 39.098 > 99 113 K 0.48647942071348 0.51352057928651 0.22177345167680 39.098 > 101 114 K 0.48647942071348 0.51352057928651 0.72177345167680 39.098 > 101 115 Br 0.00000000000000 0.00000000000000 0.49674425270342 79.904 > 115 116 Br 0.00000000000000 0.00000000000000 0.99674425270342 79.904 > 115 117 Br 0.66666666666667 0.33333333333333 0.16341091937009 79.904 > 115 118 Br 0.66666666666667 0.33333333333333 0.66341091937009 79.904 > 115 119 Br 0.33333333333333 0.66666666666667 0.33007758603675 79.904 > 115 120 Br 0.33333333333333 0.66666666666667 0.83007758603675 79.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6587928 -0.0000000 0.0000000 0.0000000 2.6587928 0.0000000 0.0000000 0.0000000 2.4928388 -------------------------- Born effective charges -------------------------- 1 B 2.4847784 -0.0000000 -0.0000000 -0.0000000 2.3989180 -0.6311138 0.0000000 -0.1794822 2.5976847 2 B 2.4203831 -0.0371786 0.5465605 -0.0371786 2.4633133 0.3155569 0.1554361 0.0897411 2.5976847 3 B 2.4203831 0.0371786 -0.5465605 0.0371786 2.4633133 0.3155569 -0.1554361 0.0897411 2.5976847 4 B 2.5623172 0.0200964 0.7489573 0.0200964 2.5391119 0.4324107 0.9151456 0.5283595 1.1794966 5 B 2.5275092 0.0000000 -0.0000000 -0.0000000 2.5739199 -0.8648213 0.0000000 -1.0567191 1.1794966 6 B 2.5623172 -0.0200964 -0.7489573 -0.0200964 2.5391119 0.4324107 -0.9151456 0.5283595 1.1794966 7 O -1.8218940 0.4099326 0.8223316 0.4099326 -1.3485446 -0.4747734 0.7957851 -0.4594467 -1.9608099 8 O -2.0607444 -0.0000000 -0.0000000 -0.0000000 -2.0607444 -0.0000000 0.0000000 -0.0000000 -0.8755824 9 O -1.8218940 -0.4099326 -0.8223316 -0.4099326 -1.3485446 -0.4747734 -0.7957851 -0.4594467 -1.9608099 10 O -1.1118699 -0.0000000 0.0000000 -0.0000000 -2.0585687 0.9495467 0.0000000 0.9188935 -1.9608099 11 O -2.1909196 -0.1290715 0.5542971 -0.2078637 -1.3553968 0.0806945 0.5949555 -0.0298607 -1.1743970 12 O -1.4183803 -0.2381621 -0.2072650 -0.3169543 -2.1279362 -0.5203826 -0.3233378 -0.5003162 -1.1743970 13 O -1.7101747 0.4854219 -0.3470321 0.4066297 -1.8361417 0.4396881 -0.2716176 0.5301769 -1.1743970 14 O -2.1909196 0.1290715 -0.5542971 0.2078637 -1.3553968 0.0806945 -0.5949555 -0.0298607 -1.1743970 15 O -1.7101747 -0.4854219 0.3470321 -0.4066297 -1.8361417 0.4396881 0.2716176 0.5301769 -1.1743970 16 O -1.4183803 0.2381621 0.2072650 0.3169543 -2.1279362 -0.5203826 0.3233378 -0.5003162 -1.1743970 17 K 1.1998183 0.0000000 0.0000000 -0.0000000 1.2123569 0.0630656 0.0000000 0.0372495 1.1505574 18 K 1.2092223 0.0054294 -0.0546164 0.0054294 1.2029530 -0.0315328 -0.0322590 -0.0186247 1.1505574 19 K 1.2092223 -0.0054294 0.0546164 -0.0054294 1.2029530 -0.0315328 0.0322590 -0.0186247 1.1505574 20 Br -1.1405996 -0.0000000 -0.0000000 -0.0000000 -1.1405996 -0.0000000 0.0000000 -0.0000000 -0.9788220 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 115, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:31:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:31:13]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R3m (160) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.070958785904788 2.927719420091621 2.980565779999996 b -5.070958785904778 2.927719420091621 2.980565779999996 c 0.000000000000005 -5.855438840183250 2.980565779999996 Atomic positions (fractional): 1 B 0.35874401535458 0.35874401535458 0.62030655095998 10.811 2 B 0.62030655095998 0.35874401535458 0.35874401535458 10.811 3 B 0.35874401535458 0.62030655095998 0.35874401535458 10.811 4 B 0.03025110586508 0.47965138401511 0.47965138401511 10.811 5 B 0.47965138401511 0.47965138401511 0.03025110586508 10.811 6 B 0.47965138401511 0.03025110586508 0.47965138401511 10.811 7 O 0.48970284019335 0.82458413556708 0.48970284019335 15.999 8 O 0.44007019690594 0.44007019690594 0.44007019690594 15.999 9 O 0.82458413556708 0.48970284019335 0.48970284019335 15.999 10 O 0.48970284019335 0.48970284019335 0.82458413556708 15.999 11 O 0.36612561629614 0.13437828779856 0.60092726395941 15.999 12 O 0.13437828779856 0.60092726395941 0.36612561629614 15.999 13 O 0.60092726395941 0.36612561629614 0.13437828779856 15.999 14 O 0.13437828779856 0.36612561629614 0.60092726395941 15.999 15 O 0.36612561629614 0.60092726395941 0.13437828779856 15.999 16 O 0.60092726395941 0.13437828779856 0.36612561629614 15.999 17 K 0.93002632406709 0.93002632406709 0.47058806192664 39.098 18 K 0.47058806192664 0.93002632406709 0.93002632406709 39.098 19 K 0.93002632406709 0.47058806192664 0.93002632406709 39.098 20 Br 0.99348850540684 0.99348850540684 0.99348850540684 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.141917571809566 0.000000000000000 0.000000000000000 b -5.070958785904783 8.783158260274872 0.000000000000000 c 0.000000000000000 0.000000000000000 17.883394679999995 Atomic positions (fractional): 1 B 0.91281248813153 0.82562497626307 0.22296576361152 10.811 > 1 2 B 0.91281248813153 0.82562497626307 0.72296576361152 10.811 > 1 3 B 0.17437502373693 0.08718751186847 0.22296576361152 10.811 > 3 4 B 0.17437502373693 0.08718751186847 0.72296576361152 10.811 > 3 5 B 0.91281248813153 0.08718751186847 0.22296576361152 10.811 > 5 6 B 0.91281248813153 0.08718751186847 0.72296576361152 10.811 > 5 7 B 0.70039981456665 0.85019990728332 0.16492564564922 10.811 > 7 8 B 0.70039981456665 0.85019990728332 0.66492564564922 10.811 > 7 9 B 0.14980009271668 0.29960018543335 0.16492564564922 10.811 > 9 10 B 0.14980009271668 0.29960018543335 0.66492564564922 10.811 > 9 11 B 0.14980009271668 0.85019990728332 0.16492564564922 10.811 > 11 12 B 0.14980009271668 0.85019990728332 0.66492564564922 10.811 > 11 13 B 0.57947915479820 0.15895830959640 0.38963243027819 10.811 > 1 14 B 0.57947915479820 0.15895830959640 0.88963243027819 10.811 > 1 15 B 0.84104169040360 0.42052084520180 0.38963243027819 10.811 > 3 16 B 0.84104169040360 0.42052084520180 0.88963243027819 10.811 > 3 17 B 0.57947915479820 0.42052084520180 0.38963243027819 10.811 > 5 18 B 0.57947915479820 0.42052084520180 0.88963243027819 10.811 > 5 19 B 0.36706648123331 0.18353324061666 0.33159231231588 10.811 > 7 20 B 0.36706648123331 0.18353324061666 0.83159231231588 10.811 > 7 21 B 0.81646675938334 0.63293351876669 0.33159231231588 10.811 > 9 22 B 0.81646675938334 0.63293351876669 0.83159231231588 10.811 > 9 23 B 0.81646675938334 0.18353324061666 0.33159231231588 10.811 > 11 24 B 0.81646675938334 0.18353324061666 0.83159231231588 10.811 > 11 25 B 0.24614582146487 0.49229164292973 0.05629909694486 10.811 > 1 26 B 0.24614582146487 0.49229164292973 0.55629909694486 10.811 > 1 27 B 0.50770835707027 0.75385417853513 0.05629909694486 10.811 > 3 28 B 0.50770835707027 0.75385417853513 0.55629909694486 10.811 > 3 29 B 0.24614582146487 0.75385417853513 0.05629909694486 10.811 > 5 30 B 0.24614582146487 0.75385417853513 0.55629909694486 10.811 > 5 31 B 0.03373314789998 0.51686657394999 0.49825897898255 10.811 > 7 32 B 0.03373314789998 0.51686657394999 0.99825897898255 10.811 > 7 33 B 0.48313342605001 0.96626685210002 0.49825897898255 10.811 > 9 34 B 0.48313342605001 0.96626685210002 0.99825897898255 10.811 > 9 35 B 0.48313342605001 0.51686657394999 0.49825897898255 10.811 > 11 36 B 0.48313342605001 0.51686657394999 0.99825897898255 10.811 > 11 37 O 0.88837290154209 0.11162709845791 0.30066496932563 15.999 > 37 38 O 0.88837290154209 0.11162709845791 0.80066496932563 15.999 > 37 39 O 0.00000000000000 0.00000000000000 0.22003509845297 15.999 > 39 40 O 0.00000000000000 0.00000000000000 0.72003509845297 15.999 > 39 41 O 0.22325419691582 0.11162709845791 0.30066496932563 15.999 > 41 42 O 0.22325419691582 0.11162709845791 0.80066496932563 15.999 > 41 43 O 0.88837290154209 0.77674580308418 0.30066496932563 15.999 > 43 44 O 0.88837290154209 0.77674580308418 0.80066496932563 15.999 > 43 45 O 0.99898189361144 0.76621645872529 0.18357186134235 15.999 > 45 46 O 0.99898189361144 0.76621645872529 0.68357186134235 15.999 > 45 47 O 0.76723456511385 0.00101810638856 0.18357186134235 15.999 > 47 48 O 0.76723456511385 0.00101810638856 0.68357186134235 15.999 > 47 49 O 0.23378354127471 0.23276543488615 0.18357186134235 15.999 > 49 50 O 0.23378354127471 0.23276543488615 0.68357186134235 15.999 > 49 51 O 0.76723456511385 0.76621645872529 0.18357186134235 15.999 > 51 52 O 0.76723456511385 0.76621645872529 0.68357186134235 15.999 > 51 53 O 0.99898189361144 0.23276543488615 0.18357186134235 15.999 > 53 54 O 0.99898189361144 0.23276543488615 0.68357186134235 15.999 > 53 55 O 0.23378354127471 0.00101810638856 0.18357186134235 15.999 > 55 56 O 0.23378354127471 0.00101810638856 0.68357186134235 15.999 > 55 57 O 0.55503956820876 0.44496043179124 0.46733163599230 15.999 > 37 58 O 0.55503956820876 0.44496043179124 0.96733163599230 15.999 > 37 59 O 0.66666666666667 0.33333333333333 0.38670176511963 15.999 > 39 60 O 0.66666666666667 0.33333333333333 0.88670176511963 15.999 > 39 61 O 0.88992086358249 0.44496043179124 0.46733163599230 15.999 > 41 62 O 0.88992086358249 0.44496043179124 0.96733163599230 15.999 > 41 63 O 0.55503956820876 0.11007913641751 0.46733163599230 15.999 > 43 64 O 0.55503956820876 0.11007913641751 0.96733163599230 15.999 > 43 65 O 0.66564856027811 0.09954979205862 0.35023852800902 15.999 > 45 66 O 0.66564856027811 0.09954979205862 0.85023852800902 15.999 > 45 67 O 0.43390123178052 0.33435143972190 0.35023852800902 15.999 > 47 68 O 0.43390123178052 0.33435143972190 0.85023852800902 15.999 > 47 69 O 0.90045020794137 0.56609876821948 0.35023852800902 15.999 > 49 70 O 0.90045020794137 0.56609876821948 0.85023852800902 15.999 > 49 71 O 0.43390123178052 0.09954979205862 0.35023852800902 15.999 > 51 72 O 0.43390123178052 0.09954979205862 0.85023852800902 15.999 > 51 73 O 0.66564856027811 0.56609876821948 0.35023852800902 15.999 > 53 74 O 0.66564856027811 0.56609876821948 0.85023852800902 15.999 > 53 75 O 0.90045020794137 0.33435143972190 0.35023852800902 15.999 > 55 76 O 0.90045020794137 0.33435143972190 0.85023852800902 15.999 > 55 77 O 0.22170623487542 0.77829376512458 0.13399830265896 15.999 > 37 78 O 0.22170623487542 0.77829376512458 0.63399830265896 15.999 > 37 79 O 0.33333333333333 0.66666666666667 0.05336843178630 15.999 > 39 80 O 0.33333333333333 0.66666666666667 0.55336843178630 15.999 > 39 81 O 0.55658753024915 0.77829376512458 0.13399830265896 15.999 > 41 82 O 0.55658753024915 0.77829376512458 0.63399830265896 15.999 > 41 83 O 0.22170623487542 0.44341246975085 0.13399830265896 15.999 > 43 84 O 0.22170623487542 0.44341246975085 0.63399830265896 15.999 > 43 85 O 0.33231522694477 0.43288312539196 0.01690519467568 15.999 > 45 86 O 0.33231522694477 0.43288312539196 0.51690519467568 15.999 > 45 87 O 0.10056789844719 0.66768477305523 0.01690519467568 15.999 > 47 88 O 0.10056789844719 0.66768477305523 0.51690519467568 15.999 > 47 89 O 0.56711687460804 0.89943210155281 0.01690519467568 15.999 > 49 90 O 0.56711687460804 0.89943210155281 0.51690519467568 15.999 > 49 91 O 0.10056789844719 0.43288312539196 0.01690519467568 15.999 > 51 92 O 0.10056789844719 0.43288312539196 0.51690519467568 15.999 > 51 93 O 0.33231522694477 0.89943210155281 0.01690519467568 15.999 > 53 94 O 0.33231522694477 0.89943210155281 0.51690519467568 15.999 > 53 95 O 0.56711687460804 0.66768477305523 0.01690519467568 15.999 > 55 96 O 0.56711687460804 0.66768477305523 0.51690519467568 15.999 > 55 97 K 0.15314608738015 0.30629217476030 0.38844011834347 39.098 > 97 98 K 0.15314608738015 0.30629217476030 0.88844011834347 39.098 > 97 99 K 0.69370782523970 0.84685391261985 0.38844011834347 39.098 > 99 100 K 0.69370782523970 0.84685391261985 0.88844011834347 39.098 > 99 101 K 0.15314608738015 0.84685391261985 0.38844011834347 39.098 > 101 102 K 0.15314608738015 0.84685391261985 0.88844011834347 39.098 > 101 103 K 0.81981275404682 0.63962550809364 0.05510678501014 39.098 > 97 104 K 0.81981275404682 0.63962550809364 0.55510678501014 39.098 > 97 105 K 0.36037449190637 0.18018724595318 0.05510678501014 39.098 > 99 106 K 0.36037449190637 0.18018724595318 0.55510678501014 39.098 > 99 107 K 0.81981275404682 0.18018724595318 0.05510678501014 39.098 > 101 108 K 0.81981275404682 0.18018724595318 0.55510678501014 39.098 > 101 109 K 0.48647942071348 0.97295884142697 0.22177345167680 39.098 > 97 110 K 0.48647942071348 0.97295884142697 0.72177345167680 39.098 > 97 111 K 0.02704115857303 0.51352057928651 0.22177345167680 39.098 > 99 112 K 0.02704115857303 0.51352057928651 0.72177345167680 39.098 > 99 113 K 0.48647942071348 0.51352057928651 0.22177345167680 39.098 > 101 114 K 0.48647942071348 0.51352057928651 0.72177345167680 39.098 > 101 115 Br 0.00000000000000 0.00000000000000 0.49674425270342 79.904 > 115 116 Br 0.00000000000000 0.00000000000000 0.99674425270342 79.904 > 115 117 Br 0.66666666666667 0.33333333333333 0.16341091937009 79.904 > 115 118 Br 0.66666666666667 0.33333333333333 0.66341091937009 79.904 > 115 119 Br 0.33333333333333 0.66666666666667 0.33007758603675 79.904 > 115 120 Br 0.33333333333333 0.66666666666667 0.83007758603675 79.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6587928 -0.0000000 0.0000000 0.0000000 2.6587928 0.0000000 0.0000000 0.0000000 2.4928388 -------------------------- Born effective charges -------------------------- 1 B 2.4847784 -0.0000000 -0.0000000 -0.0000000 2.3989180 -0.6311138 0.0000000 -0.1794822 2.5976847 2 B 2.4203831 -0.0371786 0.5465605 -0.0371786 2.4633133 0.3155569 0.1554361 0.0897411 2.5976847 3 B 2.4203831 0.0371786 -0.5465605 0.0371786 2.4633133 0.3155569 -0.1554361 0.0897411 2.5976847 4 B 2.5623172 0.0200964 0.7489573 0.0200964 2.5391119 0.4324107 0.9151456 0.5283595 1.1794966 5 B 2.5275092 0.0000000 -0.0000000 -0.0000000 2.5739199 -0.8648213 0.0000000 -1.0567191 1.1794966 6 B 2.5623172 -0.0200964 -0.7489573 -0.0200964 2.5391119 0.4324107 -0.9151456 0.5283595 1.1794966 7 O -1.8218940 0.4099326 0.8223316 0.4099326 -1.3485446 -0.4747734 0.7957851 -0.4594467 -1.9608099 8 O -2.0607444 -0.0000000 -0.0000000 -0.0000000 -2.0607444 -0.0000000 0.0000000 -0.0000000 -0.8755824 9 O -1.8218940 -0.4099326 -0.8223316 -0.4099326 -1.3485446 -0.4747734 -0.7957851 -0.4594467 -1.9608099 10 O -1.1118699 -0.0000000 0.0000000 -0.0000000 -2.0585687 0.9495467 0.0000000 0.9188935 -1.9608099 11 O -2.1909196 -0.1290715 0.5542971 -0.2078637 -1.3553968 0.0806945 0.5949555 -0.0298607 -1.1743970 12 O -1.4183803 -0.2381621 -0.2072650 -0.3169543 -2.1279362 -0.5203826 -0.3233378 -0.5003162 -1.1743970 13 O -1.7101747 0.4854219 -0.3470321 0.4066297 -1.8361417 0.4396881 -0.2716176 0.5301769 -1.1743970 14 O -2.1909196 0.1290715 -0.5542971 0.2078637 -1.3553968 0.0806945 -0.5949555 -0.0298607 -1.1743970 15 O -1.7101747 -0.4854219 0.3470321 -0.4066297 -1.8361417 0.4396881 0.2716176 0.5301769 -1.1743970 16 O -1.4183803 0.2381621 0.2072650 0.3169543 -2.1279362 -0.5203826 0.3233378 -0.5003162 -1.1743970 17 K 1.1998183 0.0000000 0.0000000 -0.0000000 1.2123569 0.0630656 0.0000000 0.0372495 1.1505574 18 K 1.2092223 0.0054294 -0.0546164 0.0054294 1.2029530 -0.0315328 -0.0322590 -0.0186247 1.1505574 19 K 1.2092223 -0.0054294 0.0546164 -0.0054294 1.2029530 -0.0315328 0.0322590 -0.0186247 1.1505574 20 Br -1.1405996 -0.0000000 -0.0000000 -0.0000000 -1.1405996 -0.0000000 0.0000000 -0.0000000 -0.9788220 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.65, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.567 ( -0.000 0.000 -0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 -0.000) 0.000 2.771 ( 0.000 0.000 -0.000) 0.000 3.065 ( 0.000 -0.000 -0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 -0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.762 ( -0.000 0.000 0.000) 0.000 4.408 ( -0.000 0.000 -0.000) 0.000 4.495 ( -0.000 0.000 -0.000) 0.000 4.902 ( -0.000 0.000 0.000) 0.000 4.902 ( -0.000 0.000 -0.000) 0.000 7.115 ( -0.000 0.000 0.000) 0.000 7.115 ( 0.000 0.000 -0.000) 0.000 8.948 ( 0.000 0.000 0.000) 0.000 9.046 ( -0.000 -0.000 0.000) 0.000 10.033 ( 0.000 0.000 -0.000) 0.000 10.033 ( 0.000 0.000 0.000) 0.000 11.367 ( 0.000 0.000 0.000) 0.000 11.367 ( 0.000 0.000 0.000) 0.000 12.157 ( 0.000 0.000 0.000) 0.000 13.961 ( -0.000 0.000 0.000) 0.000 14.252 ( 0.000 0.000 -0.000) 0.000 14.252 ( 0.000 0.000 0.000) 0.000 16.073 ( 0.000 0.000 -0.000) 0.000 16.452 ( -0.000 0.000 0.000) 0.000 17.255 ( 0.000 0.000 0.000) 0.000 17.255 ( 0.000 0.000 0.000) 0.000 18.296 ( -0.000 0.000 0.000) 0.000 19.849 ( 0.000 0.000 -0.000) 0.000 19.849 ( -0.000 0.000 0.000) 0.000 20.567 ( -0.000 0.000 0.000) 0.000 21.023 ( 0.000 0.000 0.000) 0.000 21.023 ( 0.000 0.000 0.000) 0.000 23.480 ( 0.000 0.000 0.000) 0.000 23.480 ( -0.000 0.000 -0.000) 0.000 24.349 ( -0.000 0.000 0.000) 0.000 24.349 ( -0.000 0.000 0.000) 0.000 25.500 ( 0.000 0.000 -0.000) 0.000 25.500 ( 0.000 0.000 -0.000) 0.000 28.636 ( 0.000 -0.000 -0.000) 0.000 29.038 ( 0.000 0.000 0.000) 0.000 29.309 ( -0.000 -0.000 -0.000) 0.000 29.712 ( 0.000 0.000 0.000) 0.000 29.712 ( 0.000 0.000 -0.000) 0.000 34.173 ( -0.000 0.000 -0.000) 0.000 35.034 ( 0.000 0.000 0.000) 0.000 35.034 ( 0.000 0.000 0.000) 0.000 39.213 ( 0.000 0.000 0.000) 0.000 39.213 ( 0.000 0.000 0.000) 0.000 39.271 ( -0.000 0.000 -0.000) 0.000 39.579 ( -0.000 -0.000 -0.000) 0.000 42.323 ( 0.000 0.000 0.000) 0.000 42.323 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 13.115 7.572 20.707) 25.654 0.582 ( 15.816 9.132 19.127) 26.446 1.228 ( 34.834 20.111 20.835) 45.298 1.643 ( 3.230 1.865 4.832) 6.104 1.885 ( -0.469 -0.271 -0.887) 1.039 2.158 ( 27.673 15.977 12.397) 34.275 2.805 ( 2.908 1.679 -0.163) 3.362 3.148 ( -7.484 -4.321 8.232) 11.935 3.249 ( 1.147 0.662 1.994) 2.394 3.302 ( 3.479 2.009 5.756) 7.020 3.522 ( 1.595 0.921 3.184) 3.678 3.573 ( 2.057 1.187 -4.645) 5.217 3.803 ( 1.293 0.746 4.275) 4.528 3.841 ( 4.197 2.423 -4.091) 6.342 4.499 ( 1.954 1.128 -1.499) 2.709 4.559 ( -12.010 -6.934 10.895) 17.636 4.887 ( -1.643 -0.949 -0.185) 1.906 5.308 ( 7.368 4.254 -7.751) 11.509 6.994 ( -6.008 -3.469 -9.063) 11.414 7.067 ( -2.889 -1.668 -3.626) 4.927 8.994 ( 0.388 0.224 3.762) 3.789 8.995 ( -3.512 -2.028 -2.716) 4.881 10.033 ( 3.032 1.751 -3.620) 5.036 10.055 ( 5.302 3.061 -6.543) 8.960 11.333 ( -11.016 -6.360 8.059) 15.058 11.429 ( 0.138 0.080 8.188) 8.190 12.159 ( 7.822 4.516 -8.557) 12.442 13.865 ( -3.564 -2.058 -9.518) 10.370 14.220 ( -3.108 -1.794 -0.321) 3.603 14.373 ( 7.881 4.550 3.714) 9.829 16.168 ( 4.292 2.478 7.597) 9.070 16.439 ( -10.564 -6.099 8.887) 15.092 17.206 ( 0.358 0.207 -12.028) 12.035 17.240 ( 1.485 0.857 -3.788) 4.158 18.353 ( -9.448 -5.455 5.382) 12.165 19.818 ( -2.386 -1.378 -1.587) 3.179 19.856 ( -0.766 -0.442 -2.699) 2.840 20.593 ( 0.613 0.354 1.385) 1.555 21.029 ( 0.260 0.150 0.616) 0.686 21.100 ( 3.842 2.218 -11.604) 12.423 23.331 ( -6.282 -3.627 -8.257) 10.990 23.478 ( -0.557 -0.322 0.454) 0.787 24.366 ( 0.121 0.070 2.204) 2.208 24.632 ( 21.058 12.158 -0.518) 24.321 25.500 ( 1.096 0.633 -1.290) 1.807 26.021 ( 27.702 15.994 -10.534) 33.677 29.042 ( 0.566 0.326 -0.038) 0.654 29.101 ( -21.314 -12.306 12.330) 27.527 29.414 ( -15.926 -9.195 20.937) 27.867 29.705 ( -0.523 -0.302 -0.356) 0.702 31.223 ( -24.120 -13.926 19.867) 34.211 34.116 ( -11.868 -6.852 1.687) 13.807 35.025 ( -0.826 -0.477 -0.307) 1.002 35.391 ( 15.020 8.672 -6.986) 18.698 39.233 ( 1.073 0.619 1.601) 2.024 39.281 ( 1.280 0.739 1.468) 2.083 39.575 ( 0.478 0.276 -1.149) 1.275 40.866 ( 44.929 25.940 -47.794) 70.540 42.326 ( -0.637 -0.368 1.109) 1.331 42.367 ( 4.173 2.409 -3.974) 6.246 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 9.932 5.734 15.910) 19.613 1.031 ( 11.574 6.682 13.036) 18.670 1.658 ( 6.154 3.553 1.465) 7.255 1.840 ( 10.359 5.981 9.197) 15.089 1.845 ( -2.172 -1.254 -1.709) 3.035 2.811 ( -0.291 -0.168 -2.511) 2.533 2.832 ( 15.010 8.666 7.575) 18.915 3.165 ( -3.041 -1.755 5.763) 6.749 3.452 ( 13.258 7.655 -0.135) 15.310 3.459 ( 3.981 2.299 3.555) 5.811 3.595 ( 13.311 7.685 8.210) 17.425 3.683 ( 9.893 5.712 7.401) 13.611 3.880 ( 2.773 1.601 5.718) 6.553 3.923 ( 0.162 0.094 11.262) 11.263 4.494 ( -6.339 -3.660 1.473) 7.466 4.532 ( 5.087 2.937 -1.208) 5.997 4.847 ( -2.837 -1.638 0.143) 3.279 5.313 ( -0.052 -0.030 -0.555) 0.558 6.712 ( -6.876 -3.970 -14.132) 16.209 6.910 ( -6.492 -3.748 -7.862) 10.863 8.881 ( -4.194 -2.421 -3.429) 5.933 9.061 ( -0.147 -0.085 5.130) 5.133 10.029 ( 4.002 2.311 -5.208) 6.963 10.048 ( 6.731 3.886 -8.765) 11.714 11.239 ( -14.415 -8.323 9.140) 18.990 11.614 ( 2.587 1.494 15.465) 15.751 12.179 ( 9.964 5.753 -9.532) 14.941 13.579 ( -8.185 -4.725 -17.537) 19.922 14.158 ( -3.711 -2.143 -0.106) 4.287 14.617 ( 10.841 6.259 8.118) 14.920 16.355 ( -15.716 -9.074 9.520) 20.493 16.386 ( 4.374 2.525 11.681) 12.727 17.001 ( -2.477 -1.430 -13.023) 13.333 17.203 ( 3.310 1.911 -6.901) 7.888 18.244 ( -6.806 -3.930 -1.043) 7.928 19.736 ( -3.796 -2.192 -2.338) 4.968 19.782 ( -2.915 -1.683 -2.911) 4.450 20.620 ( 1.061 0.613 -0.018) 1.226 21.031 ( 2.611 1.508 -4.602) 5.502 21.046 ( 0.396 0.229 0.863) 0.977 23.134 ( -4.609 -2.661 -6.266) 8.221 23.475 ( -0.751 -0.434 0.640) 1.078 24.411 ( 0.329 0.190 3.413) 3.434 24.920 ( 17.225 9.945 -5.127) 20.540 25.498 ( 1.474 0.851 -2.048) 2.663 26.478 ( 19.857 11.464 17.961) 29.126 28.884 ( -15.808 -9.127 0.579) 18.263 29.054 ( 0.816 0.471 -0.049) 0.944 29.425 ( -8.639 -4.988 9.643) 13.874 29.687 ( -0.804 -0.464 -0.531) 1.070 31.068 ( -8.581 -4.954 -2.655) 10.258 33.911 ( -12.206 -7.047 -1.108) 14.137 35.002 ( -1.146 -0.662 -0.412) 1.386 35.566 ( 10.640 6.143 0.404) 12.292 39.288 ( 1.604 0.926 2.798) 3.355 39.332 ( 0.590 0.341 3.186) 3.258 39.561 ( 0.602 0.348 -2.168) 2.277 40.955 ( 21.148 12.210 -17.857) 30.252 42.332 ( -0.938 -0.542 1.556) 1.896 42.384 ( 2.889 1.668 -2.101) 3.943 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 5.585 3.224 9.937) 11.846 1.338 ( 8.280 4.780 7.696) 12.273 1.697 ( 0.854 0.493 -2.140) 2.356 1.770 ( -3.613 -2.086 -2.036) 4.642 2.117 ( 8.496 4.905 5.829) 11.411 2.749 ( -1.766 -1.019 -2.639) 3.334 2.985 ( 1.282 0.740 4.989) 5.203 3.161 ( -3.034 -1.752 0.086) 3.505 3.474 ( 1.987 1.147 -1.342) 2.658 3.528 ( 1.283 0.741 1.198) 1.905 3.808 ( 3.151 1.819 -2.078) 4.190 3.922 ( 8.880 5.127 1.295) 10.335 4.096 ( -1.023 -0.591 11.130) 11.192 4.369 ( 5.593 3.229 3.111) 7.169 4.462 ( 15.240 8.799 13.594) 22.237 4.659 ( 8.752 5.053 1.359) 10.197 4.818 ( -2.346 -1.354 3.818) 4.682 5.282 ( -5.240 -3.026 2.279) 6.466 6.429 ( -3.362 -1.941 -12.412) 13.005 6.656 ( -7.853 -4.534 -9.398) 13.060 8.785 ( -2.384 -1.377 -2.036) 3.424 9.123 ( -0.866 -0.500 4.533) 4.642 10.020 ( 2.685 1.550 -3.796) 4.902 10.032 ( 4.953 2.860 -7.016) 9.052 11.138 ( -9.394 -5.424 5.267) 12.058 11.948 ( 7.612 4.395 19.680) 21.554 12.212 ( 6.284 3.628 -5.306) 8.989 13.125 ( -12.306 -7.105 -21.564) 25.825 14.106 ( -2.302 -1.329 0.067) 2.659 14.915 ( 9.881 5.705 8.107) 13.996 16.187 ( -12.853 -7.421 1.237) 14.893 16.595 ( 1.400 0.808 10.052) 10.181 16.816 ( -3.320 -1.917 -5.174) 6.440 17.163 ( 3.913 2.259 -6.961) 8.299 18.127 ( -3.519 -2.031 -2.617) 4.833 19.646 ( -3.039 -1.754 -1.730) 3.912 19.703 ( -1.989 -1.149 -1.832) 2.939 20.626 ( 0.558 0.322 -0.738) 0.979 21.048 ( 2.714 1.567 -0.584) 3.187 21.063 ( 0.300 0.173 0.606) 0.698 23.009 ( -2.580 -1.489 -3.116) 4.311 23.472 ( -0.503 -0.291 0.451) 0.736 24.462 ( 0.341 0.197 2.659) 2.688 25.062 ( 8.502 4.908 -4.078) 10.630 25.492 ( 0.989 0.571 -1.645) 2.002 27.076 ( 16.749 9.670 20.102) 27.895 28.606 ( -13.110 -7.569 -5.463) 16.094 29.065 ( 0.591 0.341 -0.030) 0.683 29.412 ( -4.080 -2.356 3.921) 6.129 29.667 ( -0.616 -0.356 -0.396) 0.814 30.901 ( -3.531 -2.039 -5.658) 6.974 33.723 ( -7.709 -4.451 -1.129) 8.973 34.981 ( -0.795 -0.459 -0.275) 0.958 35.720 ( 5.867 3.387 1.340) 6.906 39.355 ( 1.286 0.742 2.931) 3.285 39.379 ( 0.241 0.139 2.265) 2.282 39.535 ( 0.285 0.164 -2.492) 2.513 41.042 ( 9.722 5.613 -6.548) 12.996 42.337 ( -0.691 -0.399 1.090) 1.351 42.400 ( 1.700 0.981 -1.102) 2.251 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.672 ( -0.000 -0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 8.751 ( 0.000 0.000 0.000) 0.000 9.149 ( 0.000 0.000 0.000) 0.000 10.015 ( 0.000 0.000 0.000) 0.000 10.022 ( 0.000 0.000 0.000) 0.000 11.096 ( 0.000 0.000 0.000) 0.000 12.228 ( 0.000 0.000 0.000) 0.000 12.274 ( 0.000 0.000 0.000) 0.000 12.742 ( 0.000 0.000 0.000) 0.000 14.087 ( 0.000 0.000 0.000) 0.000 15.078 ( 0.000 0.000 0.000) 0.000 16.062 ( 0.000 0.000 0.000) 0.000 16.681 ( 0.000 0.000 0.000) 0.000 16.755 ( 0.000 0.000 0.000) 0.000 17.145 ( 0.000 0.000 0.000) 0.000 18.077 ( 0.000 0.000 0.000) 0.000 19.606 ( 0.000 0.000 0.000) 0.000 19.674 ( 0.000 0.000 0.000) 0.000 20.625 ( 0.000 0.000 0.000) 0.000 21.070 ( 0.000 0.000 0.000) 0.000 21.070 ( 0.000 0.000 0.000) 0.000 22.965 ( 0.000 0.000 0.000) 0.000 23.471 ( 0.000 0.000 0.000) 0.000 24.485 ( 0.000 0.000 0.000) 0.000 25.101 ( 0.000 0.000 0.000) 0.000 25.488 ( 0.000 0.000 0.000) 0.000 27.413 ( 0.000 0.000 0.000) 0.000 28.410 ( 0.000 0.000 0.000) 0.000 29.070 ( 0.000 0.000 0.000) 0.000 29.406 ( 0.000 0.000 0.000) 0.000 29.659 ( 0.000 0.000 0.000) 0.000 30.827 ( 0.000 0.000 0.000) 0.000 33.649 ( 0.000 0.000 0.000) 0.000 34.972 ( 0.000 0.000 0.000) 0.000 35.779 ( 0.000 0.000 0.000) 0.000 39.392 ( 0.000 0.000 0.000) 0.000 39.397 ( 0.000 0.000 0.000) 0.000 39.514 ( 0.000 0.000 -0.000) 0.000 41.078 ( 0.000 0.000 0.000) 0.000 42.339 ( 0.000 0.000 0.000) 0.000 42.407 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.000 0.256 26.985) 26.986 1.232 ( -0.000 15.129 24.124) 28.476 1.402 ( 0.000 17.831 16.423) 24.242 1.762 ( -0.000 -0.405 8.964) 8.973 2.139 ( 0.000 20.456 17.360) 26.830 2.143 ( 0.000 12.908 13.040) 18.348 2.818 ( 0.000 3.809 0.509) 3.843 3.245 ( -0.000 -3.139 2.359) 3.926 3.246 ( -0.000 -8.439 5.964) 10.334 3.397 ( 0.000 9.240 4.451) 10.256 3.446 ( -0.000 -2.961 -0.533) 3.008 3.624 ( 0.000 10.367 -0.991) 10.414 3.831 ( -0.000 -2.627 6.218) 6.750 3.948 ( -0.000 6.777 11.541) 13.384 4.466 ( 0.000 2.252 -3.032) 3.777 4.672 ( -0.000 -12.567 3.044) 12.930 4.956 ( -0.000 1.546 3.763) 4.068 5.138 ( 0.000 6.472 -6.385) 9.091 6.820 ( -0.000 -11.656 -13.574) 17.892 6.999 ( 0.000 2.016 -8.230) 8.474 8.928 ( 0.000 -3.801 -6.324) 7.378 9.060 ( -0.000 0.291 5.708) 5.715 9.941 ( 0.000 2.535 -6.928) 7.378 9.991 ( 0.000 7.545 -6.003) 9.642 11.444 ( -0.000 -16.225 9.324) 18.713 11.614 ( -0.000 1.107 15.266) 15.306 12.002 ( 0.000 11.159 -11.892) 16.307 13.679 ( 0.000 -5.024 -16.187) 16.949 14.289 ( 0.000 1.294 1.341) 1.863 14.388 ( -0.000 3.879 6.654) 7.702 16.316 ( -0.000 3.865 12.905) 13.472 16.605 ( -0.000 -12.462 13.887) 18.659 16.955 ( 0.000 -6.284 -15.655) 16.869 17.187 ( 0.000 9.395 -10.474) 14.070 18.394 ( -0.000 -8.870 0.175) 8.872 19.787 ( -0.000 -4.203 -4.909) 6.463 19.805 ( 0.000 -1.364 -2.542) 2.884 20.619 ( -0.000 -0.392 2.349) 2.381 20.918 ( -0.000 -3.750 -2.803) 4.682 21.116 ( 0.000 13.436 -5.042) 14.351 23.166 ( -0.000 -10.192 -9.248) 13.762 23.437 ( 0.000 5.251 -5.587) 7.668 24.490 ( -0.000 1.814 4.969) 5.289 24.518 ( 0.000 7.610 5.457) 9.364 25.654 ( 0.000 3.646 -0.364) 3.665 26.073 ( 0.000 24.829 22.744) 33.671 29.042 ( 0.000 0.718 -0.080) 0.722 29.116 ( -0.000 -13.201 -3.421) 13.637 29.611 ( -0.000 -10.704 6.294) 12.417 29.670 ( -0.000 -1.834 -2.030) 2.736 31.430 ( -0.000 -24.511 0.993) 24.532 34.158 ( -0.000 -16.388 1.860) 16.493 34.967 ( -0.000 -3.158 -2.786) 4.211 35.295 ( 0.000 21.966 -4.303) 22.384 39.199 ( -0.000 -1.833 -0.143) 1.839 39.312 ( 0.000 4.524 2.151) 5.010 39.551 ( 0.000 0.375 -2.249) 2.280 40.578 ( 0.000 34.113 -2.305) 34.191 42.258 ( -0.000 -4.991 -1.963) 5.363 42.405 ( 0.000 9.128 -0.118) 9.128 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 2.328 1.254 19.590) 19.767 1.460 ( -11.286 11.159 14.704) 21.636 1.710 ( 4.128 5.825 6.968) 9.976 1.883 ( 3.053 1.227 7.422) 8.119 2.162 ( -24.450 13.385 16.963) 32.630 2.744 ( 6.883 -1.320 3.141) 7.680 2.914 ( 6.818 11.061 9.006) 15.810 3.225 ( -1.641 -4.694 -0.079) 4.974 3.315 ( 7.039 -4.557 4.177) 9.368 3.507 ( 8.633 4.694 2.234) 10.077 3.562 ( 4.015 11.103 1.585) 11.912 3.718 ( 4.911 13.080 1.572) 14.060 3.950 ( 5.002 -4.914 13.035) 14.801 4.218 ( -2.445 11.623 17.119) 20.836 4.470 ( 4.721 3.310 -1.281) 5.907 4.574 ( -6.107 -5.198 -0.217) 8.023 4.932 ( -8.489 0.909 4.030) 9.441 5.230 ( 10.350 1.024 0.430) 10.410 6.496 ( -2.595 -14.531 -14.807) 20.908 6.864 ( -5.436 3.726 -9.082) 11.221 8.791 ( 0.648 -4.136 -8.662) 9.621 9.146 ( -0.523 -0.857 6.493) 6.570 9.880 ( 3.722 3.179 -7.699) 9.123 9.988 ( 1.211 10.837 -4.792) 11.911 11.345 ( -5.290 -14.456 -1.561) 15.472 11.851 ( -0.283 2.206 18.240) 18.375 12.038 ( 6.657 6.983 0.019) 9.648 13.347 ( -4.881 -7.617 -20.494) 22.402 14.251 ( -8.321 1.173 2.236) 8.696 14.611 ( 12.161 4.808 6.307) 14.518 16.444 ( -4.468 -11.540 -0.736) 12.396 16.631 ( -5.839 2.320 10.519) 12.252 16.804 ( 5.034 -8.393 -0.585) 9.804 17.094 ( 0.689 8.053 -11.250) 13.852 18.287 ( -6.652 -5.277 -0.950) 8.544 19.645 ( 1.954 -9.023 -8.454) 12.518 19.752 ( -1.638 -0.531 -2.534) 3.064 20.641 ( -1.463 -0.199 2.310) 2.741 20.913 ( 5.122 -1.520 -0.049) 5.343 21.120 ( -2.752 11.576 -3.996) 12.552 23.006 ( 2.571 -7.127 -6.938) 10.273 23.405 ( 2.756 4.766 -6.723) 8.690 24.527 ( -4.143 2.882 5.174) 7.228 24.750 ( 11.722 7.951 2.625) 14.405 25.626 ( -8.208 -5.471 7.519) 12.404 26.692 ( 12.203 23.721 24.496) 36.217 28.899 ( -7.611 -12.410 -6.887) 16.105 29.050 ( 0.481 0.995 -0.119) 1.111 29.556 ( -5.859 -5.603 1.872) 8.320 29.655 ( 2.095 -2.646 -0.917) 3.498 31.164 ( -13.822 -8.364 -3.657) 16.564 33.980 ( -10.848 -12.465 0.162) 16.525 34.942 ( 4.708 -4.401 -2.598) 6.948 35.462 ( 10.529 14.809 -2.901) 18.400 39.226 ( 6.764 -3.292 -0.617) 7.548 39.376 ( -0.304 3.831 2.487) 4.578 39.519 ( 0.599 0.202 -3.035) 3.100 40.857 ( 4.235 17.508 7.879) 19.661 42.213 ( 4.617 -7.540 -2.388) 9.158 42.462 ( -2.002 11.274 -0.508) 11.461 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.717 0.646 9.607) 9.656 1.569 ( -7.461 7.521 7.999) 13.275 1.806 ( -6.726 0.251 8.590) 10.913 2.015 ( -8.551 8.713 7.764) 14.468 2.226 ( -11.265 6.215 13.750) 18.830 2.723 ( -1.263 -2.334 -0.548) 2.709 3.081 ( -2.374 1.866 5.929) 6.654 3.131 ( -1.352 -3.739 -4.951) 6.350 3.429 ( 3.565 -1.512 4.534) 5.963 3.610 ( -2.162 8.657 0.247) 8.926 3.680 ( 10.239 -2.236 -2.242) 10.718 3.905 ( 4.543 10.281 1.219) 11.305 4.177 ( 2.588 -2.633 4.979) 6.198 4.408 ( -2.947 -0.172 1.595) 3.355 4.552 ( 8.546 6.453 7.141) 12.872 4.642 ( 5.845 7.463 3.799) 10.212 4.930 ( -4.921 -1.962 7.596) 9.261 5.351 ( -0.720 3.051 3.901) 5.004 6.215 ( 2.433 -15.032 -6.449) 16.537 6.698 ( -10.346 9.126 -4.878) 14.633 8.673 ( 4.940 -3.570 -8.495) 10.456 9.190 ( -2.521 -1.408 2.798) 4.021 9.879 ( 6.936 2.220 -4.148) 8.381 10.044 ( 0.418 13.163 -0.719) 13.189 11.136 ( -2.368 -8.162 -8.262) 11.853 12.155 ( 4.718 0.621 17.423) 18.061 12.191 ( 3.204 0.752 7.987) 8.638 12.906 ( -8.624 -7.579 -19.687) 22.791 14.190 ( -7.743 1.735 2.024) 8.189 14.868 ( 13.650 3.865 0.840) 14.211 16.178 ( -5.655 -9.585 -8.668) 14.106 16.718 ( -2.500 3.093 0.735) 4.044 16.794 ( -3.609 -11.762 4.354) 13.051 17.086 ( 4.391 7.688 0.094) 8.854 18.170 ( -6.816 -1.165 0.665) 6.947 19.512 ( 7.469 -10.766 -8.039) 15.373 19.699 ( -2.342 1.599 -1.488) 3.203 20.651 ( -2.049 -0.455 2.798) 3.498 20.991 ( 5.385 0.647 1.193) 5.553 21.107 ( -2.515 8.580 -3.562) 9.624 22.924 ( 3.561 -4.676 -4.336) 7.304 23.382 ( 4.580 3.753 -7.526) 9.576 24.559 ( -4.329 3.024 3.346) 6.252 24.961 ( 9.237 8.081 0.521) 12.284 25.605 ( -8.392 -10.883 12.741) 18.740 27.299 ( 7.688 18.690 19.127) 27.825 28.578 ( -10.197 -8.953 -10.587) 17.211 29.062 ( 0.521 0.961 -0.100) 1.098 29.468 ( -4.277 -4.554 0.097) 6.248 29.649 ( 1.186 -1.267 -0.803) 1.912 30.951 ( -9.300 -0.538 -0.533) 9.331 33.775 ( -9.533 -7.541 -0.050) 12.155 34.934 ( 3.742 -3.463 -1.998) 5.476 35.632 ( 10.138 7.901 -3.592) 13.346 39.276 ( 7.964 -3.626 -2.365) 9.065 39.412 ( -1.326 1.517 0.485) 2.072 39.496 ( 1.269 0.830 -1.430) 2.084 41.111 ( -2.249 8.149 13.167) 15.648 42.195 ( 7.010 -9.300 -1.965) 11.810 42.499 ( -3.453 12.369 -1.557) 12.936 ======================= Grid point 13 (9/65) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -4.635 -0.760 0.863) 4.775 1.598 ( -8.379 3.301 3.674) 9.727 1.830 ( -10.052 0.310 9.841) 14.071 2.030 ( -18.207 10.464 10.397) 23.433 2.281 ( -7.046 0.210 3.950) 8.080 2.723 ( -0.633 0.629 3.388) 3.504 3.008 ( -0.126 -4.533 -4.221) 6.196 3.136 ( -2.598 3.451 2.037) 4.776 3.464 ( -0.545 -2.976 0.220) 3.033 3.627 ( -3.701 7.980 -0.582) 8.815 3.751 ( 7.492 -6.102 1.419) 9.766 3.981 ( 0.508 4.847 -3.277) 5.873 4.148 ( -3.345 -1.003 -3.503) 4.947 4.389 ( -2.625 1.063 3.573) 4.559 4.705 ( 4.358 0.354 -0.281) 4.382 4.799 ( 2.357 1.155 -0.746) 2.729 4.892 ( -6.803 -6.886 -0.003) 9.680 5.287 ( -11.024 5.039 -4.835) 13.050 6.227 ( 9.830 -12.584 9.603) 18.633 6.674 ( -7.347 14.830 5.556) 17.458 8.636 ( 9.233 -2.428 -6.051) 11.303 9.142 ( -2.883 -0.069 -3.102) 4.236 9.962 ( 6.526 0.683 1.934) 6.841 10.156 ( -2.890 11.418 5.555) 13.022 10.965 ( 3.939 -3.611 -11.047) 12.272 12.151 ( -6.833 -10.833 -15.199) 19.876 12.332 ( -3.238 -1.612 10.126) 10.753 12.819 ( 9.743 4.494 15.380) 18.753 14.150 ( -5.418 2.861 1.685) 6.355 14.958 ( 7.740 -0.385 -9.897) 12.570 16.009 ( 0.147 -4.459 -3.484) 5.661 16.645 ( -2.403 6.101 -9.262) 11.348 16.740 ( 1.119 -11.416 4.918) 12.481 17.224 ( -0.589 4.349 6.920) 8.194 18.139 ( -3.794 1.103 4.029) 5.643 19.463 ( 11.703 -9.511 -5.362) 16.005 19.688 ( -1.042 3.701 0.368) 3.863 20.664 ( -2.311 -1.006 3.421) 4.249 21.062 ( 1.622 -0.904 0.833) 2.035 21.080 ( -0.973 7.779 -3.797) 8.711 22.910 ( 5.259 -2.805 -1.554) 6.159 23.361 ( 6.002 3.083 -8.179) 10.603 24.552 ( -5.345 3.283 1.058) 6.361 25.096 ( 4.316 2.973 0.719) 5.290 25.628 ( -8.109 -10.801 16.509) 21.330 27.487 ( -14.673 6.281 -5.728) 16.958 28.384 ( 3.312 0.869 -0.183) 3.429 29.071 ( 0.149 0.637 -0.064) 0.657 29.391 ( -1.882 -3.227 -2.000) 4.237 29.646 ( 1.047 -0.381 -0.594) 1.263 30.929 ( -3.733 3.459 7.038) 8.685 33.660 ( -3.327 -2.729 0.637) 4.350 34.933 ( 3.235 -2.090 -1.389) 4.094 35.707 ( 6.005 2.431 -5.373) 8.417 39.292 ( 6.674 -2.919 -5.081) 8.881 39.380 ( -1.165 -0.856 -2.228) 2.656 39.524 ( 0.942 0.929 1.693) 2.149 41.283 ( -9.127 2.225 16.463) 18.955 42.197 ( 7.345 -9.055 -1.119) 11.713 42.508 ( -4.045 11.691 -2.776) 12.678 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -12.443 -2.698 -1.478) 12.818 1.496 ( -17.017 3.812 1.011) 17.468 1.833 ( -7.654 -1.455 6.036) 9.856 2.035 ( -16.419 10.800 9.620) 21.881 2.141 ( -14.046 -3.195 -2.178) 14.569 2.805 ( -0.627 3.388 6.496) 7.353 2.952 ( -0.591 -0.399 -1.229) 1.421 3.119 ( -1.550 -0.439 -1.902) 2.492 3.439 ( 0.748 -6.193 1.815) 6.496 3.619 ( -3.789 5.135 -1.121) 6.479 3.777 ( 3.369 -5.222 -5.411) 8.240 3.890 ( -5.514 -3.064 -4.492) 7.744 4.009 ( -6.834 0.331 -4.829) 8.374 4.437 ( -4.476 -0.240 2.864) 5.320 4.481 ( -25.959 -5.313 -12.578) 29.331 4.707 ( -6.926 -4.371 -4.055) 9.139 4.775 ( 1.045 -0.082 1.790) 2.074 5.193 ( 3.228 4.960 -5.083) 7.802 6.471 ( 12.821 -8.826 14.178) 21.054 6.823 ( -1.789 12.264 7.270) 14.369 8.695 ( 11.189 -0.491 -2.400) 11.454 9.062 ( -1.005 0.757 -4.586) 4.755 10.075 ( 1.480 -0.238 5.825) 6.015 10.262 ( -8.203 5.905 9.541) 13.899 10.886 ( 11.929 0.117 -11.970) 16.900 11.727 ( -6.202 -6.738 -18.740) 20.858 12.399 ( -7.382 -3.009 10.639) 13.294 13.289 ( 14.452 4.142 19.504) 24.625 14.148 ( -2.612 4.059 1.692) 5.114 14.806 ( -1.758 -4.316 -12.348) 13.198 15.977 ( 10.025 -1.899 -7.610) 12.729 16.515 ( -4.679 5.803 -9.548) 12.114 16.841 ( 8.154 -5.806 9.889) 14.071 17.300 ( -3.815 2.082 4.982) 6.611 18.183 ( -1.388 1.952 4.472) 5.073 19.516 ( 13.993 -6.404 -1.874) 15.503 19.735 ( 0.620 4.769 2.170) 5.276 20.671 ( -2.765 -1.321 2.976) 4.272 21.018 ( -1.071 -1.850 -2.271) 3.118 21.119 ( -0.111 6.415 0.020) 6.416 22.974 ( 7.784 -1.508 1.393) 8.050 23.346 ( 7.157 2.507 -8.445) 11.350 24.511 ( -6.210 3.854 0.088) 7.310 25.118 ( -1.606 -9.618 2.902) 10.173 25.715 ( -9.195 -1.950 17.446) 19.817 27.008 ( -25.500 -0.954 -20.959) 33.022 28.553 ( 9.658 5.158 2.870) 11.319 29.072 ( -0.429 0.230 -0.084) 0.494 29.315 ( 0.469 -1.472 -5.368) 5.586 29.653 ( 1.473 -0.353 -0.230) 1.532 31.069 ( -2.984 5.325 12.162) 13.608 33.677 ( 4.879 1.069 0.989) 5.092 34.946 ( 3.142 -0.908 -0.789) 3.365 35.669 ( 1.422 -1.655 -6.554) 6.908 39.262 ( 4.876 -2.593 -6.112) 8.237 39.324 ( -1.107 -1.072 -2.527) 2.959 39.564 ( 0.493 -0.000 1.962) 2.023 41.392 ( -14.186 -1.261 19.914) 24.483 42.214 ( 6.182 -6.757 -0.299) 9.163 42.488 ( -3.582 9.152 -3.808) 10.540 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -20.870 -2.978 -1.690) 21.149 1.288 ( -25.602 6.760 2.355) 26.584 1.772 ( -9.940 -2.464 1.521) 10.353 1.852 ( -14.434 -5.056 -5.129) 16.131 2.065 ( -17.760 12.430 10.168) 23.944 2.868 ( -6.024 -1.973 -1.535) 6.522 2.930 ( -10.346 -0.195 7.676) 12.885 3.052 ( -0.601 -3.140 -4.136) 5.227 3.375 ( -7.390 -9.436 -7.227) 13.996 3.477 ( -2.788 -6.440 -5.879) 9.155 3.616 ( -16.656 -6.173 -10.126) 20.446 3.673 ( -9.529 3.338 -5.899) 11.694 3.890 ( -11.060 -0.253 -1.729) 11.197 3.938 ( -5.304 2.057 0.886) 5.757 4.478 ( -1.558 1.948 0.410) 2.528 4.586 ( -4.706 -1.421 -0.101) 4.917 4.834 ( 3.103 0.758 1.230) 3.423 5.225 ( 7.746 -0.002 -3.503) 8.501 6.767 ( 12.808 -3.853 10.605) 17.070 6.965 ( 2.368 6.652 2.338) 7.438 8.821 ( 10.672 0.689 0.203) 10.696 9.007 ( -0.245 0.403 -2.837) 2.876 10.132 ( -4.026 -1.096 4.770) 6.337 10.285 ( -11.991 1.313 7.594) 14.254 10.937 ( 18.007 1.809 -8.245) 19.887 11.442 ( -0.843 -1.524 -10.953) 11.091 12.399 ( -9.772 -2.358 7.067) 12.288 13.691 ( 10.483 1.557 11.485) 15.628 14.188 ( -0.261 4.267 2.003) 4.721 14.567 ( -6.954 -5.090 -7.635) 11.513 16.031 ( 17.609 -0.105 -7.640) 19.195 16.352 ( -7.746 2.901 -6.464) 10.498 17.069 ( 9.267 -4.090 9.460) 13.860 17.317 ( -3.082 3.259 1.479) 4.723 18.236 ( 0.464 1.513 1.539) 2.207 19.647 ( 12.751 -2.517 0.606) 13.011 19.814 ( 1.363 3.547 2.319) 4.452 20.651 ( -3.553 -0.988 0.848) 3.784 20.977 ( 1.163 -3.244 -0.520) 3.485 21.177 ( -0.353 6.681 2.586) 7.173 23.115 ( 10.245 -1.105 4.120) 11.098 23.339 ( 7.874 1.646 -7.879) 11.260 24.468 ( -6.428 4.710 0.907) 8.021 24.982 ( -9.201 -18.835 1.126) 20.992 25.844 ( -15.097 10.421 15.687) 24.137 26.435 ( -16.695 -4.563 -14.388) 22.507 28.688 ( 8.299 2.730 -5.341) 10.240 29.063 ( -0.787 -0.096 -0.132) 0.804 29.238 ( 2.537 0.144 -6.787) 7.247 29.670 ( 1.822 -0.406 0.046) 1.867 31.198 ( -7.474 4.318 8.071) 11.817 33.809 ( 11.632 2.415 0.698) 11.901 34.972 ( 2.882 -0.270 -0.327) 2.913 35.561 ( -1.802 -3.180 -4.861) 6.082 39.219 ( 3.329 -2.243 -4.160) 5.781 39.273 ( -0.808 -0.508 -2.032) 2.245 39.587 ( -0.161 -0.244 1.136) 1.173 41.496 ( -14.945 -1.810 22.677) 27.219 42.244 ( 4.401 -3.379 0.316) 5.558 42.451 ( -1.807 5.218 -3.587) 6.585 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -28.002 -0.000 0.000) 28.002 1.015 ( -32.296 -0.000 0.000) 32.296 1.448 ( -35.627 -0.000 0.000) 35.627 1.699 ( -8.584 -0.000 0.000) 8.584 2.019 ( -13.004 -0.000 0.000) 13.004 2.335 ( -40.739 -0.000 0.000) 40.739 2.876 ( -7.821 -0.000 0.000) 7.821 3.025 ( 2.647 0.000 -0.000) 2.647 3.226 ( 0.165 0.000 -0.000) 0.165 3.298 ( -5.804 -0.000 0.000) 5.804 3.475 ( 0.788 0.000 -0.000) 0.788 3.641 ( -2.020 -0.000 0.000) 2.020 3.799 ( -3.770 -0.000 0.000) 3.770 3.948 ( -1.179 -0.000 0.000) 1.179 4.445 ( -2.869 -0.000 0.000) 2.869 4.537 ( -3.151 -0.000 0.000) 3.151 4.879 ( 1.947 0.000 -0.000) 1.947 5.298 ( 8.318 0.000 -0.000) 8.318 6.986 ( 10.453 0.000 -0.000) 10.453 7.039 ( 3.996 0.000 -0.000) 3.996 8.946 ( 7.796 0.000 -0.000) 7.796 8.978 ( -1.139 -0.000 0.000) 1.139 10.101 ( -4.853 -0.000 0.000) 4.853 10.204 ( -10.025 -0.000 0.000) 10.025 11.110 ( 17.387 0.000 -0.000) 17.387 11.367 ( 0.729 0.000 -0.000) 0.729 12.319 ( -10.035 -0.000 0.000) 10.035 13.879 ( 6.539 0.000 -0.000) 6.539 14.234 ( 0.910 0.000 -0.000) 0.910 14.396 ( -6.934 -0.000 0.000) 6.934 16.156 ( 3.397 0.000 -0.000) 3.397 16.249 ( 5.452 0.000 -0.000) 5.452 17.210 ( 4.510 0.000 -0.000) 4.510 17.327 ( 0.075 0.000 -0.000) 0.075 18.257 ( 1.536 0.000 -0.000) 1.536 19.777 ( 7.720 0.000 -0.000) 7.720 19.864 ( 1.583 0.000 -0.000) 1.583 20.607 ( -3.111 -0.000 0.000) 3.111 20.984 ( 2.283 0.000 -0.000) 2.283 21.253 ( 1.590 0.000 -0.000) 1.590 23.306 ( 11.935 0.000 -0.000) 11.935 23.358 ( 7.101 0.000 -0.000) 7.101 24.433 ( -5.736 -0.000 0.000) 5.736 24.713 ( -16.176 -0.000 0.000) 16.176 25.763 ( -20.923 -0.000 0.000) 20.923 26.320 ( 5.119 0.000 -0.000) 5.119 28.643 ( -0.243 -0.000 0.000) 0.243 29.051 ( -0.874 -0.000 0.000) 0.874 29.228 ( 4.409 0.000 -0.000) 4.409 29.691 ( 1.560 0.000 -0.000) 1.560 31.135 ( -12.047 -0.000 0.000) 12.047 33.983 ( 12.930 0.000 -0.000) 12.930 35.001 ( 2.300 0.000 -0.000) 2.300 35.481 ( -2.978 -0.000 0.000) 2.978 39.209 ( 1.276 0.000 -0.000) 1.276 39.251 ( 0.480 0.000 -0.000) 0.480 39.589 ( -0.557 -0.000 0.000) 0.557 41.574 ( -7.578 -0.000 0.000) 7.578 42.280 ( 3.055 0.000 -0.000) 3.055 42.438 ( 0.452 0.000 -0.000) 0.452 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -0.000 1.063 11.469) 11.518 1.774 ( -0.000 5.257 9.874) 11.187 1.799 ( 0.000 9.589 5.735) 11.173 2.008 ( -0.000 0.498 12.581) 12.591 2.552 ( -0.000 -5.705 1.565) 5.916 2.920 ( -0.000 2.756 17.699) 17.912 3.009 ( 0.000 9.517 7.267) 11.975 3.141 ( -0.000 -6.612 -4.927) 8.246 3.326 ( -0.000 -4.502 5.987) 7.491 3.530 ( 0.000 12.051 0.181) 12.053 3.639 ( 0.000 10.629 0.860) 10.663 3.821 ( 0.000 16.706 3.380) 17.045 4.059 ( -0.000 -5.886 12.692) 13.990 4.426 ( 0.000 4.183 -0.495) 4.212 4.525 ( 0.000 4.093 -0.861) 4.182 4.569 ( -0.000 0.693 9.169) 9.196 5.107 ( -0.000 1.239 4.175) 4.355 5.217 ( -0.000 5.158 11.387) 12.501 6.208 ( -0.000 -16.274 -10.406) 19.316 6.847 ( 0.000 8.320 -3.869) 9.175 8.596 ( 0.000 -4.059 -13.002) 13.621 9.230 ( -0.000 -2.966 6.278) 6.944 9.771 ( 0.000 5.470 -8.741) 10.311 10.034 ( 0.000 15.430 -0.686) 15.445 11.170 ( -0.000 -11.517 -11.482) 16.263 12.115 ( -0.000 2.059 11.088) 11.278 12.124 ( -0.000 -1.249 17.827) 17.871 13.027 ( 0.000 -8.528 -20.568) 22.266 14.376 ( 0.000 3.524 2.390) 4.258 14.597 ( 0.000 1.826 1.172) 2.170 16.246 ( 0.000 -9.883 -13.781) 16.958 16.748 ( -0.000 -11.105 6.403) 12.818 16.921 ( 0.000 10.570 13.014) 16.766 16.966 ( 0.000 -1.287 -9.268) 9.357 18.297 ( -0.000 -3.383 0.957) 3.516 19.374 ( -0.000 -12.802 -14.080) 19.030 19.739 ( 0.000 0.367 -1.140) 1.198 20.695 ( -0.000 -0.590 3.579) 3.628 20.895 ( -0.000 1.085 2.209) 2.461 21.150 ( 0.000 11.827 -5.928) 13.230 22.851 ( -0.000 -5.727 -5.196) 7.733 23.326 ( 0.000 5.520 -7.639) 9.425 24.634 ( -0.000 0.516 4.214) 4.245 24.804 ( 0.000 14.049 1.809) 14.165 25.751 ( -0.000 -16.943 14.956) 22.600 27.168 ( 0.000 27.453 25.142) 37.226 28.731 ( -0.000 -10.964 -11.400) 15.816 29.053 ( 0.000 1.260 -0.094) 1.263 29.555 ( -0.000 -3.193 -3.267) 4.568 29.606 ( -0.000 -4.331 1.045) 4.455 31.122 ( -0.000 -5.484 -5.440) 7.725 33.971 ( -0.000 -13.907 1.616) 14.000 34.825 ( -0.000 -3.778 -3.096) 4.885 35.465 ( 0.000 15.483 -4.204) 16.044 39.146 ( -0.000 -3.318 -1.171) 3.519 39.443 ( 0.000 3.365 2.568) 4.233 39.467 ( 0.000 -0.232 -3.593) 3.601 41.150 ( -0.000 11.594 18.453) 21.793 42.090 ( -0.000 -7.784 -3.022) 8.351 42.544 ( 0.000 12.261 -1.808) 12.394 ======================= Grid point 20 (14/65) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.590 0.211 4.130) 4.178 1.819 ( -9.389 5.989 5.927) 12.615 2.000 ( 2.494 3.525 6.673) 7.948 2.194 ( -4.498 3.513 13.007) 14.204 2.470 ( -0.705 -6.288 -2.076) 6.659 2.928 ( -14.342 0.615 7.619) 16.252 3.021 ( -2.098 -6.118 -1.839) 6.724 3.218 ( 0.179 -0.254 6.438) 6.445 3.452 ( 10.282 -1.413 4.936) 11.493 3.573 ( -5.008 9.380 -1.724) 10.772 3.704 ( -1.463 8.730 -0.028) 8.852 3.989 ( -1.268 10.917 3.230) 11.455 4.166 ( 2.865 -1.058 0.944) 3.197 4.439 ( -0.607 -1.666 -2.735) 3.260 4.555 ( 6.076 2.731 6.738) 9.475 4.679 ( 1.426 0.985 1.639) 2.386 5.117 ( -10.713 1.008 5.039) 11.882 5.436 ( 3.170 4.867 3.156) 6.611 6.073 ( 1.772 -11.104 6.937) 13.212 6.889 ( -6.894 13.442 5.034) 15.923 8.415 ( 6.231 -2.749 -13.337) 14.975 9.247 ( -4.323 -2.634 1.652) 5.325 9.747 ( 8.084 5.889 -6.125) 11.728 10.185 ( -0.143 17.486 5.182) 18.238 10.922 ( 0.409 -9.033 -12.699) 15.589 12.244 ( -1.522 -11.689 -0.747) 11.811 12.327 ( 2.475 -2.029 15.521) 15.847 12.750 ( -1.849 -0.515 -3.414) 3.917 14.343 ( -9.616 3.074 0.315) 10.100 14.657 ( 13.229 0.042 -8.400) 15.671 16.047 ( -0.925 -4.078 -5.424) 6.849 16.710 ( -1.440 3.855 -7.829) 8.845 16.789 ( -4.422 -17.683 1.565) 18.295 17.194 ( 2.326 8.357 11.095) 14.083 18.275 ( -5.608 -0.799 3.598) 6.710 19.149 ( 10.448 -12.744 -12.857) 20.902 19.727 ( -1.325 1.998 -0.229) 2.409 20.728 ( -2.387 -1.013 4.399) 5.106 20.968 ( 3.673 1.716 2.361) 4.691 21.130 ( -1.568 9.860 -6.384) 11.850 22.780 ( 3.844 -4.078 -3.796) 6.769 23.265 ( 1.629 4.360 -7.632) 8.939 24.667 ( -3.394 1.679 2.676) 4.637 24.940 ( 5.665 11.229 -1.273) 12.641 25.827 ( -5.784 -18.644 19.898) 27.874 27.676 ( -1.512 22.196 18.224) 28.759 28.446 ( -4.944 -6.591 -13.492) 15.809 29.063 ( 0.301 1.189 -0.117) 1.232 29.463 ( -3.046 -4.369 -2.288) 5.796 29.604 ( 2.303 -2.321 -0.471) 3.303 31.022 ( -2.772 -0.290 -0.717) 2.878 33.851 ( -8.818 -9.043 2.335) 12.844 34.807 ( 6.003 -3.552 -2.267) 7.335 35.526 ( 5.632 10.037 -6.117) 13.034 39.128 ( 4.630 -3.793 -2.681) 6.558 39.409 ( -0.859 -0.536 -2.910) 3.081 39.501 ( 0.688 2.136 1.840) 2.902 41.467 ( -4.903 5.338 21.165) 22.371 42.027 ( 5.063 -7.588 -2.306) 9.410 42.581 ( -1.678 12.259 -3.924) 12.981 ======================= Grid point 21 (15/65) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -3.471 -0.489 0.749) 3.585 1.807 ( -10.339 4.535 4.055) 11.996 2.048 ( -4.896 -5.029 2.854) 7.576 2.261 ( -6.332 3.950 3.988) 8.462 2.449 ( -4.864 0.676 4.319) 6.540 2.848 ( -0.880 -2.977 -1.168) 3.317 2.982 ( -5.834 1.424 4.442) 7.470 3.275 ( -4.624 -0.885 7.088) 8.509 3.494 ( -4.534 -1.533 -1.640) 5.059 3.601 ( 2.595 3.555 0.005) 4.401 3.746 ( -1.490 6.254 0.919) 6.495 4.001 ( -4.725 2.209 -1.376) 5.394 4.147 ( -3.453 1.454 -2.957) 4.773 4.445 ( 3.594 1.044 0.981) 3.869 4.633 ( 0.610 -5.780 1.410) 5.980 4.766 ( 3.742 1.892 0.066) 4.194 4.987 ( -12.661 -0.678 -0.827) 12.706 5.410 ( -10.085 5.294 -3.294) 11.857 6.222 ( 4.030 -8.886 14.684) 17.630 6.982 ( -9.973 12.916 8.078) 18.208 8.366 ( 13.490 -1.271 -8.624) 16.062 9.145 ( -6.014 -0.113 -3.805) 7.118 9.886 ( 13.238 5.116 0.416) 14.198 10.400 ( -2.984 14.822 10.271) 18.278 10.715 ( 2.672 -6.646 -11.209) 13.302 11.893 ( -6.345 -15.359 -19.440) 25.575 12.528 ( -2.505 -2.368 13.810) 14.234 12.953 ( 10.287 3.193 16.510) 19.713 14.244 ( -3.944 1.378 -3.614) 5.524 14.657 ( 10.252 1.102 -12.246) 16.008 15.958 ( -4.842 -4.234 -1.870) 6.699 16.579 ( -0.776 4.551 -8.489) 9.663 16.710 ( 1.103 -10.828 3.940) 11.575 17.377 ( -1.842 4.624 7.378) 8.900 18.267 ( -4.899 0.368 4.862) 6.912 19.099 ( 17.934 -9.894 -8.065) 22.013 19.738 ( -0.557 3.203 1.073) 3.423 20.748 ( -3.344 -1.494 4.728) 5.980 21.044 ( 1.707 -0.978 0.586) 2.053 21.086 ( -0.257 9.290 -5.469) 10.783 22.780 ( 6.921 -2.664 -2.128) 7.715 23.217 ( 2.947 3.099 -6.995) 8.199 24.654 ( -4.977 3.087 0.697) 5.898 25.051 ( 5.934 3.250 -0.962) 6.833 25.910 ( -7.177 -14.040 20.166) 25.599 27.682 ( -25.775 7.113 -10.375) 28.681 28.370 ( 6.192 5.010 4.449) 9.123 29.072 ( 0.283 0.701 -0.236) 0.792 29.360 ( -3.254 -4.394 -2.491) 6.008 29.613 ( 2.180 -0.812 -0.679) 2.423 31.072 ( 2.624 3.678 6.290) 7.744 33.728 ( -8.148 -3.967 2.418) 9.379 34.837 ( 5.990 -2.237 -1.360) 6.537 35.555 ( 6.034 3.738 -7.393) 10.248 39.117 ( 5.663 -3.442 -4.265) 7.881 39.357 ( -1.163 -0.791 -2.126) 2.550 39.545 ( 0.777 0.965 1.602) 2.025 41.673 ( -9.051 -0.081 17.931) 20.086 42.051 ( 6.835 -5.287 1.843) 8.836 42.565 ( -2.579 10.759 -6.477) 12.821 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -8.417 -1.092 -0.193) 8.489 1.732 ( -12.837 3.060 1.718) 13.308 1.963 ( -5.742 -3.951 0.866) 7.024 2.178 ( -11.310 -2.148 -1.840) 11.659 2.459 ( -9.867 6.728 7.269) 13.981 2.861 ( 4.319 -0.487 -0.414) 4.366 2.989 ( -2.841 4.557 0.597) 5.404 3.271 ( -9.766 -4.299 7.398) 12.984 3.443 ( -1.099 -2.858 2.126) 3.728 3.572 ( -5.459 1.955 -3.152) 6.600 3.746 ( -3.587 4.140 -3.027) 6.259 3.923 ( -5.877 -2.482 -0.542) 6.403 4.031 ( -6.123 0.615 -3.554) 7.106 4.514 ( 1.619 0.976 1.132) 2.204 4.586 ( -9.362 -3.851 -0.240) 10.126 4.696 ( -8.134 -2.019 -2.944) 8.883 4.836 ( -8.571 0.512 -1.388) 8.698 5.218 ( -14.064 4.218 -3.248) 15.038 6.429 ( 11.114 -6.195 9.488) 15.872 7.025 ( -7.479 6.502 3.613) 10.548 8.475 ( 16.563 -0.047 -2.828) 16.803 9.036 ( -3.102 0.593 -3.095) 4.422 10.114 ( 9.493 4.080 5.249) 11.589 10.514 ( -0.563 -0.083 -1.028) 1.175 10.638 ( -1.899 4.342 2.216) 5.232 11.479 ( -2.406 -8.966 -16.048) 18.539 12.607 ( -6.922 -1.489 7.823) 10.552 13.367 ( 14.862 1.612 14.124) 20.566 14.188 ( 2.356 1.049 -3.681) 4.495 14.607 ( 3.828 1.045 -7.856) 8.801 15.805 ( -3.020 -4.886 -4.720) 7.434 16.503 ( -3.400 4.510 -5.225) 7.695 16.804 ( 10.208 -3.937 5.874) 12.418 17.422 ( -5.066 1.501 2.757) 5.960 18.282 ( -3.262 0.720 3.160) 4.598 19.214 ( 20.974 -5.040 -2.772) 21.749 19.786 ( 1.035 2.804 1.713) 3.445 20.751 ( -4.310 -1.135 3.302) 5.547 20.990 ( -1.791 0.010 -3.233) 3.696 21.135 ( 3.074 4.196 -0.359) 5.214 22.854 ( 10.008 -1.389 -0.239) 10.106 23.190 ( 3.866 1.789 -5.080) 6.630 24.617 ( -5.357 3.403 0.095) 6.347 25.092 ( 1.169 -4.632 0.782) 4.841 26.016 ( -4.121 -5.633 14.997) 16.542 27.131 ( -34.406 3.021 -14.716) 37.543 28.552 ( 4.443 4.239 3.847) 7.246 29.071 ( 0.036 -0.039 -0.511) 0.514 29.255 ( -3.138 -2.495 -2.951) 4.978 29.626 ( 1.823 -0.366 -0.348) 1.892 31.265 ( 4.049 4.201 8.183) 10.050 33.672 ( -2.181 -0.747 1.326) 2.660 34.881 ( 4.856 -0.633 -0.527) 4.926 35.528 ( 3.708 -0.443 -5.990) 7.059 39.106 ( 5.139 -2.169 -3.604) 6.641 39.310 ( -1.682 -0.598 -1.238) 2.172 39.577 ( 0.796 0.158 1.025) 1.308 41.765 ( -6.959 -2.135 11.294) 13.436 42.148 ( 2.724 -2.734 6.350) 7.431 42.493 ( -2.091 7.161 -8.180) 11.071 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( -14.922 -0.000 0.000) 14.922 1.580 ( -16.425 -0.000 0.000) 16.425 1.875 ( -7.693 -0.000 0.000) 7.693 1.981 ( -14.301 -0.000 0.000) 14.301 2.425 ( -13.130 -0.000 0.000) 13.130 2.896 ( 1.290 0.000 -0.000) 1.290 2.974 ( -2.466 -0.000 0.000) 2.466 3.201 ( -6.234 -0.000 0.000) 6.234 3.443 ( -0.102 -0.000 0.000) 0.102 3.476 ( -15.388 -0.000 0.000) 15.388 3.608 ( -11.433 -0.000 0.000) 11.433 3.775 ( -10.210 -0.000 0.000) 10.210 3.978 ( -2.482 -0.000 0.000) 2.482 4.173 ( -35.318 -0.000 0.000) 35.318 4.528 ( -2.869 -0.000 0.000) 2.869 4.624 ( -2.824 -0.000 0.000) 2.824 4.805 ( 2.562 0.000 -0.000) 2.562 5.131 ( 0.988 0.000 -0.000) 0.988 6.647 ( 15.259 0.000 -0.000) 15.259 7.008 ( -2.618 -0.000 0.000) 2.618 8.659 ( 15.178 0.000 -0.000) 15.178 8.995 ( -0.834 -0.000 0.000) 0.834 10.219 ( -2.689 -0.000 0.000) 2.689 10.503 ( -7.543 -0.000 0.000) 7.543 10.667 ( 10.908 0.000 -0.000) 10.908 11.335 ( 1.998 0.000 -0.000) 1.998 12.558 ( -8.771 -0.000 0.000) 8.771 13.647 ( 12.110 0.000 -0.000) 12.110 14.207 ( 2.429 0.000 -0.000) 2.429 14.555 ( -3.136 -0.000 0.000) 3.136 15.786 ( 10.195 0.000 -0.000) 10.195 16.414 ( -7.005 -0.000 0.000) 7.005 16.986 ( 12.252 0.000 -0.000) 12.252 17.380 ( -4.553 -0.000 0.000) 4.553 18.271 ( -2.437 -0.000 0.000) 2.437 19.436 ( 19.326 0.000 -0.000) 19.326 19.829 ( 1.516 0.000 -0.000) 1.516 20.710 ( -4.978 -0.000 0.000) 4.978 20.953 ( -0.156 -0.000 0.000) 0.156 21.191 ( 3.276 0.000 -0.000) 3.276 22.991 ( 12.430 0.000 -0.000) 12.430 23.208 ( 4.653 0.000 -0.000) 4.653 24.570 ( -5.139 -0.000 0.000) 5.139 25.035 ( -7.341 -0.000 0.000) 7.341 26.116 ( 1.375 0.000 -0.000) 1.375 26.576 ( -34.576 -0.000 0.000) 34.576 28.627 ( 1.781 0.000 -0.000) 1.781 29.064 ( -0.117 -0.000 0.000) 0.117 29.189 ( -1.667 -0.000 0.000) 1.667 29.645 ( 1.917 0.000 -0.000) 1.917 31.363 ( -2.964 -0.000 0.000) 2.964 33.704 ( 6.225 0.000 -0.000) 6.225 34.929 ( 3.702 0.000 -0.000) 3.702 35.507 ( 1.291 0.000 -0.000) 1.291 39.128 ( 4.470 0.000 -0.000) 4.470 39.276 ( -1.799 -0.000 0.000) 1.799 39.593 ( 0.384 0.000 -0.000) 0.384 41.772 ( -6.544 -0.000 0.000) 6.544 42.214 ( 1.190 0.000 -0.000) 1.190 42.432 ( -0.217 -0.000 0.000) 0.217 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( -0.000 0.036 1.743) 1.743 2.007 ( 0.000 4.428 2.229) 4.957 2.024 ( -0.000 -0.893 2.285) 2.453 2.347 ( -0.000 -3.516 -3.789) 5.169 2.488 ( -0.000 4.806 15.223) 15.964 2.852 ( -0.000 -8.936 -6.083) 10.810 3.155 ( -0.000 -3.502 -0.356) 3.520 3.272 ( -0.000 -2.684 9.169) 9.554 3.422 ( -0.000 -1.161 3.478) 3.667 3.706 ( 0.000 13.134 -0.587) 13.147 3.767 ( 0.000 7.069 -0.327) 7.077 4.124 ( -0.000 -2.531 0.080) 2.533 4.152 ( 0.000 10.061 1.253) 10.139 4.349 ( -0.000 -3.762 -3.093) 4.870 4.649 ( -0.000 2.220 6.613) 6.976 4.680 ( -0.000 -3.146 2.126) 3.797 5.246 ( 0.000 3.886 -3.266) 5.076 5.418 ( -0.000 -2.031 0.502) 2.092 6.230 ( -0.000 -1.728 18.775) 18.855 7.156 ( 0.000 13.396 10.807) 17.212 8.168 ( 0.000 0.293 -13.037) 13.040 9.295 ( -0.000 -2.973 2.030) 3.600 9.614 ( 0.000 7.411 -9.143) 11.770 10.431 ( 0.000 19.348 10.662) 22.091 10.690 ( -0.000 -8.971 -10.056) 13.476 11.984 ( -0.000 -19.101 -18.031) 26.267 12.532 ( -0.000 -3.047 18.110) 18.364 12.844 ( -0.000 2.872 10.193) 10.590 14.294 ( 0.000 -5.293 -18.760) 19.493 14.506 ( 0.000 6.569 1.061) 6.654 16.027 ( 0.000 1.557 1.826) 2.400 16.600 ( 0.000 -1.642 -9.461) 9.602 16.721 ( -0.000 -12.584 1.155) 12.637 17.390 ( -0.000 6.499 9.687) 11.666 18.372 ( -0.000 -0.689 4.957) 5.005 18.806 ( -0.000 -10.453 -11.944) 15.872 19.748 ( 0.000 2.198 0.022) 2.198 20.805 ( -0.000 -1.538 5.321) 5.538 20.990 ( -0.000 1.539 2.144) 2.639 21.108 ( 0.000 8.386 -7.288) 11.110 22.686 ( -0.000 -2.657 -2.662) 3.761 23.185 ( 0.000 2.885 -6.181) 6.821 24.733 ( -0.000 -0.106 2.548) 2.550 24.942 ( 0.000 9.137 -3.340) 9.728 26.013 ( -0.000 -16.511 19.201) 25.324 28.099 ( 0.000 18.439 15.735) 24.240 28.230 ( 0.000 -3.007 -15.169) 15.464 29.067 ( 0.000 0.905 -0.272) 0.945 29.426 ( -0.000 -3.230 -2.029) 3.814 29.560 ( -0.000 -2.761 -0.382) 2.787 31.020 ( 0.000 0.561 -0.043) 0.563 33.895 ( -0.000 -7.173 3.490) 7.977 34.719 ( -0.000 -1.845 -1.432) 2.336 35.466 ( 0.000 7.346 -6.663) 9.917 39.038 ( -0.000 -3.567 -2.546) 4.383 39.372 ( 0.000 -0.605 -2.208) 2.289 39.535 ( 0.000 1.401 1.461) 2.025 41.838 ( -0.000 1.411 22.071) 22.116 41.909 ( -0.000 -5.831 -2.213) 6.237 42.600 ( 0.000 11.112 -6.871) 13.065 ======================= Grid point 29 (19/65) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( -2.008 -0.111 0.488) 2.069 1.954 ( -3.013 -2.990 -2.344) 4.849 2.027 ( -2.905 -0.095 -0.155) 2.911 2.351 ( -1.782 3.089 2.230) 4.206 2.639 ( -5.811 -0.143 4.834) 7.560 2.756 ( 3.840 -2.877 0.227) 4.804 3.087 ( -3.802 -0.907 -0.677) 3.967 3.355 ( -0.072 -2.575 4.393) 5.092 3.460 ( 0.358 -0.951 0.617) 1.189 3.738 ( -5.454 6.698 1.109) 8.708 3.802 ( -0.676 4.678 -0.715) 4.780 4.067 ( -5.721 0.113 -0.839) 5.783 4.144 ( -1.416 -0.231 -3.255) 3.557 4.379 ( 5.091 -0.467 1.204) 5.252 4.676 ( -2.790 -2.347 4.128) 5.507 4.740 ( 2.148 0.545 0.335) 2.241 5.115 ( -11.172 1.665 -3.645) 11.869 5.465 ( 2.856 1.430 0.937) 3.329 6.410 ( -6.492 -2.390 11.901) 13.766 7.298 ( -10.895 7.827 6.327) 14.832 8.102 ( 10.538 1.257 -6.151) 12.267 9.199 ( -10.232 -0.320 -2.091) 10.448 9.701 ( 18.865 4.355 -2.690) 19.547 10.520 ( -0.967 -5.881 -5.440) 8.069 10.739 ( -1.978 17.953 14.260) 23.012 11.554 ( -2.635 -18.336 -19.490) 26.889 12.735 ( -3.076 -1.675 12.417) 12.901 13.047 ( 8.470 1.321 10.304) 13.404 14.037 ( 6.247 -3.394 -15.598) 17.142 14.555 ( -0.103 4.767 -0.665) 4.815 16.025 ( -8.613 -0.614 1.088) 8.703 16.491 ( 2.743 -1.578 -3.757) 4.912 16.668 ( 0.974 -4.248 -0.006) 4.358 17.519 ( -2.026 3.000 4.821) 6.029 18.383 ( -5.079 -0.559 2.772) 5.813 18.726 ( 15.496 -5.597 -5.625) 17.410 19.766 ( 0.454 1.715 0.378) 1.813 20.848 ( -2.993 -1.696 5.035) 6.098 21.027 ( -0.003 0.458 -1.094) 1.186 21.064 ( 1.367 5.524 -4.056) 6.988 22.669 ( 4.209 -1.346 -1.345) 4.619 23.135 ( 0.916 1.421 -3.717) 4.083 24.733 ( -3.728 0.862 0.768) 3.903 24.984 ( 4.940 2.862 -1.579) 5.923 26.125 ( -3.234 -9.303 12.560) 15.961 27.881 ( -21.998 1.858 -9.473) 24.023 28.425 ( 6.135 7.686 6.570) 11.827 29.067 ( 0.182 0.202 -0.459) 0.534 29.355 ( -4.214 -2.580 -1.075) 5.057 29.564 ( 3.184 -1.015 -0.387) 3.364 31.079 ( 6.871 1.519 2.020) 7.321 33.847 ( -7.843 -2.981 2.518) 8.760 34.734 ( 5.614 -0.979 -0.632) 5.734 35.437 ( 2.428 2.900 -4.887) 6.180 39.001 ( 2.608 -2.257 -2.086) 4.031 39.341 ( -0.685 -0.396 -1.063) 1.325 39.560 ( 0.428 0.564 0.797) 1.066 41.848 ( -0.808 -3.132 0.416) 3.261 42.120 ( 0.078 -1.963 16.339) 16.457 42.546 ( -1.558 8.259 -9.160) 12.431 ======================= Grid point 30 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -4.871 -0.000 0.000) 4.871 1.874 ( -6.684 -0.000 0.000) 6.684 1.986 ( -2.507 -0.000 0.000) 2.507 2.297 ( -10.097 -0.000 0.000) 10.097 2.613 ( -2.911 -0.000 0.000) 2.911 2.810 ( 2.653 0.000 -0.000) 2.653 3.041 ( -2.786 -0.000 0.000) 2.786 3.348 ( -3.777 -0.000 0.000) 3.777 3.448 ( -0.950 -0.000 0.000) 0.950 3.713 ( -5.918 -0.000 0.000) 5.918 3.778 ( -4.141 -0.000 0.000) 4.141 3.982 ( -6.356 -0.000 0.000) 6.356 4.078 ( -4.986 -0.000 0.000) 4.986 4.452 ( 6.172 0.000 -0.000) 6.172 4.670 ( -3.637 -0.000 0.000) 3.637 4.731 ( -2.146 -0.000 0.000) 2.146 4.954 ( -11.322 -0.000 0.000) 11.322 5.431 ( -13.486 -0.000 0.000) 13.486 6.408 ( -1.432 -0.000 0.000) 1.432 7.202 ( -13.122 -0.000 0.000) 13.122 8.243 ( 16.646 0.000 -0.000) 16.646 9.072 ( -6.476 -0.000 0.000) 6.476 9.969 ( 21.183 0.000 -0.000) 21.183 10.435 ( -1.723 -0.000 0.000) 1.723 10.898 ( -11.463 -0.000 0.000) 11.463 11.272 ( 2.715 0.000 -0.000) 2.715 12.746 ( -6.659 -0.000 0.000) 6.659 13.301 ( 14.776 0.000 -0.000) 14.776 14.022 ( 11.507 0.000 -0.000) 11.507 14.559 ( -0.379 -0.000 0.000) 0.379 15.865 ( -12.966 -0.000 0.000) 12.966 16.502 ( 0.823 0.000 -0.000) 0.823 16.710 ( 7.725 0.000 -0.000) 7.725 17.514 ( -5.068 -0.000 0.000) 5.068 18.349 ( -3.592 -0.000 0.000) 3.592 18.902 ( 21.423 0.000 -0.000) 21.423 19.790 ( 1.445 0.000 -0.000) 1.445 20.834 ( -4.695 -0.000 0.000) 4.695 20.984 ( -1.877 -0.000 0.000) 1.877 21.104 ( 3.583 0.000 -0.000) 3.583 22.731 ( 7.975 0.000 -0.000) 7.975 23.130 ( 1.819 0.000 -0.000) 1.819 24.689 ( -4.556 -0.000 0.000) 4.556 25.045 ( 4.663 0.000 -0.000) 4.663 26.142 ( -3.443 -0.000 0.000) 3.443 27.469 ( -33.046 -0.000 0.000) 33.046 28.557 ( 3.890 0.000 -0.000) 3.890 29.064 ( 0.090 0.000 -0.000) 0.090 29.277 ( -4.805 -0.000 0.000) 4.805 29.595 ( 2.533 0.000 -0.000) 2.533 31.230 ( 11.081 0.000 -0.000) 11.081 33.750 ( -8.222 -0.000 0.000) 8.222 34.804 ( 6.394 0.000 -0.000) 6.394 35.441 ( 3.004 0.000 -0.000) 3.004 39.017 ( 3.977 0.000 -0.000) 3.977 39.319 ( -1.399 -0.000 0.000) 1.399 39.575 ( 0.779 0.000 -0.000) 0.779 41.842 ( 0.078 0.000 -0.000) 0.078 42.237 ( -1.835 -0.000 0.000) 1.835 42.463 ( -2.212 -0.000 0.000) 2.212 ======================= Grid point 38 (21/65) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 0.000 0.000 -0.000) 0.000 1.903 ( 0.000 0.000 -0.000) 0.000 2.070 ( 0.000 0.000 -0.000) 0.000 2.414 ( 0.000 0.000 -0.000) 0.000 2.631 ( 0.000 0.000 -0.000) 0.000 2.781 ( 0.000 0.000 -0.000) 0.000 3.091 ( 0.000 0.000 -0.000) 0.000 3.383 ( 0.000 0.000 -0.000) 0.000 3.471 ( 0.000 0.000 -0.000) 0.000 3.801 ( 0.000 0.000 -0.000) 0.000 3.814 ( 0.000 0.000 -0.000) 0.000 4.100 ( 0.000 0.000 -0.000) 0.000 4.115 ( 0.000 0.000 -0.000) 0.000 4.363 ( 0.000 0.000 -0.000) 0.000 4.725 ( -0.000 -0.000 0.000) 0.000 4.730 ( 0.000 0.000 -0.000) 0.000 5.170 ( 0.000 0.000 -0.000) 0.000 5.439 ( 0.000 0.000 -0.000) 0.000 6.544 ( 0.000 0.000 -0.000) 0.000 7.458 ( 0.000 0.000 -0.000) 0.000 7.992 ( 0.000 0.000 -0.000) 0.000 9.298 ( 0.000 0.000 -0.000) 0.000 9.514 ( 0.000 0.000 -0.000) 0.000 10.467 ( 0.000 0.000 -0.000) 0.000 11.054 ( 0.000 0.000 -0.000) 0.000 11.232 ( 0.000 0.000 -0.000) 0.000 12.868 ( 0.000 0.000 -0.000) 0.000 13.053 ( 0.000 0.000 -0.000) 0.000 13.846 ( 0.000 0.000 -0.000) 0.000 14.576 ( 0.000 0.000 -0.000) 0.000 16.114 ( 0.000 0.000 -0.000) 0.000 16.421 ( 0.000 0.000 -0.000) 0.000 16.643 ( 0.000 0.000 -0.000) 0.000 17.580 ( 0.000 0.000 -0.000) 0.000 18.453 ( 0.000 0.000 -0.000) 0.000 18.541 ( 0.000 0.000 -0.000) 0.000 19.770 ( 0.000 0.000 -0.000) 0.000 20.907 ( 0.000 0.000 -0.000) 0.000 21.026 ( -0.000 -0.000 0.000) 0.000 21.032 ( 0.000 0.000 -0.000) 0.000 22.628 ( 0.000 0.000 -0.000) 0.000 23.109 ( 0.000 0.000 -0.000) 0.000 24.768 ( 0.000 0.000 -0.000) 0.000 24.947 ( 0.000 0.000 -0.000) 0.000 26.200 ( 0.000 0.000 -0.000) 0.000 27.960 ( 0.000 0.000 -0.000) 0.000 28.468 ( 0.000 0.000 -0.000) 0.000 29.062 ( 0.000 0.000 -0.000) 0.000 29.375 ( 0.000 0.000 -0.000) 0.000 29.530 ( 0.000 0.000 -0.000) 0.000 31.044 ( 0.000 0.000 -0.000) 0.000 33.909 ( 0.000 0.000 -0.000) 0.000 34.688 ( 0.000 0.000 -0.000) 0.000 35.400 ( 0.000 0.000 -0.000) 0.000 38.962 ( 0.000 0.000 -0.000) 0.000 39.337 ( 0.000 0.000 -0.000) 0.000 39.565 ( 0.000 0.000 -0.000) 0.000 41.832 ( 0.000 0.000 -0.000) 0.000 42.260 ( 0.000 0.000 -0.000) 0.000 42.501 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 76 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -0.000 0.000 20.913) 20.913 1.395 ( -0.000 0.000 20.913) 20.913 1.472 ( -0.000 0.000 12.600) 12.600 2.166 ( -0.000 0.000 16.451) 16.451 2.166 ( -0.000 0.000 16.451) 16.451 2.260 ( -0.000 0.000 38.018) 38.018 2.813 ( -0.000 0.000 1.358) 1.358 3.313 ( -0.000 0.000 0.534) 0.534 3.313 ( 0.000 0.000 0.534) 0.534 3.398 ( -0.000 0.000 4.919) 4.919 3.475 ( 0.000 0.000 -2.618) 2.618 3.475 ( 0.000 0.000 -2.618) 2.618 4.054 ( -0.000 0.000 15.274) 15.274 4.054 ( -0.000 0.000 15.274) 15.274 4.395 ( 0.000 -0.000 -4.382) 4.382 4.850 ( 0.000 -0.000 -7.178) 7.178 4.979 ( -0.000 0.000 5.063) 5.063 4.979 ( -0.000 0.000 5.063) 5.063 6.776 ( 0.000 -0.000 -12.607) 12.607 6.776 ( 0.000 -0.000 -12.607) 12.607 8.826 ( 0.000 -0.000 -11.598) 11.598 9.158 ( -0.000 0.000 8.476) 8.476 9.837 ( 0.000 -0.000 -6.985) 6.985 9.837 ( 0.000 -0.000 -6.985) 6.985 11.628 ( 0.000 -0.000 -20.214) 20.214 11.828 ( -0.000 0.000 18.069) 18.069 11.828 ( -0.000 0.000 18.069) 18.069 13.461 ( 0.000 -0.000 -19.990) 19.990 14.386 ( -0.000 -0.000 4.951) 4.951 14.386 ( -0.000 -0.000 4.951) 4.951 16.503 ( -0.000 0.000 16.976) 16.976 16.831 ( 0.000 -0.000 -17.694) 17.694 16.831 ( 0.000 -0.000 -17.694) 17.694 16.924 ( -0.000 0.000 16.230) 16.230 18.445 ( 0.000 -0.000 -2.092) 2.092 19.747 ( 0.000 -0.000 -6.455) 6.455 19.747 ( 0.000 -0.000 -6.455) 6.455 20.673 ( -0.000 0.000 3.776) 3.776 20.933 ( 0.000 0.000 -2.737) 2.737 20.933 ( 0.000 0.000 -2.737) 2.737 23.176 ( 0.000 0.000 -9.607) 9.607 23.176 ( 0.000 0.000 -9.607) 9.607 24.540 ( -0.000 0.000 5.354) 5.354 24.540 ( -0.000 0.000 5.354) 5.354 26.046 ( -0.000 -0.000 23.173) 23.173 26.046 ( -0.000 -0.000 23.173) 23.173 29.034 ( 0.000 -0.000 -0.184) 0.184 29.112 ( 0.000 -0.000 -9.384) 9.384 29.662 ( 0.000 -0.000 -2.197) 2.197 29.662 ( 0.000 -0.000 -2.197) 2.197 31.534 ( 0.000 -0.000 -14.165) 14.165 34.381 ( -0.000 0.000 1.610) 1.610 34.963 ( 0.000 -0.000 -3.115) 3.115 34.963 ( 0.000 -0.000 -3.115) 3.115 39.242 ( -0.000 -0.000 1.139) 1.139 39.242 ( 0.000 0.000 1.139) 1.139 39.510 ( 0.000 -0.000 -3.126) 3.126 40.600 ( -0.000 0.000 25.690) 25.690 42.300 ( 0.000 0.000 -1.385) 1.385 42.300 ( 0.000 -0.000 -1.385) 1.385 ======================= Grid point 77 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -4.726 -2.728 9.627) 11.066 1.543 ( -4.480 -2.586 13.875) 14.808 1.778 ( 9.127 5.269 9.441) 14.149 2.198 ( -14.498 -8.371 18.996) 25.320 2.387 ( -13.423 -7.750 28.678) 32.599 2.802 ( -2.670 -1.542 -0.597) 3.141 2.958 ( 9.871 5.699 16.916) 20.398 3.256 ( -2.895 -1.671 -2.028) 3.910 3.415 ( 6.100 3.522 -0.497) 7.061 3.419 ( 6.455 3.727 2.647) 7.910 3.516 ( 3.857 2.227 5.917) 7.406 3.545 ( 10.494 6.059 -2.778) 12.432 4.244 ( 1.836 1.060 16.955) 17.087 4.265 ( -2.383 -1.376 3.625) 4.551 4.426 ( 7.876 4.547 5.394) 10.574 4.657 ( -8.546 -4.934 -3.074) 10.336 5.012 ( -3.868 -2.233 8.377) 9.493 5.210 ( 9.496 5.483 5.699) 12.358 6.484 ( -8.027 -4.634 -8.915) 12.860 6.682 ( 0.238 0.137 -8.885) 8.889 8.639 ( 1.848 1.067 -15.636) 15.781 9.268 ( -2.805 -1.619 8.195) 8.812 9.758 ( 4.514 2.606 -5.645) 7.684 9.803 ( 4.992 2.882 -5.649) 8.071 11.307 ( -4.284 -2.473 -17.177) 17.875 12.086 ( 0.843 0.487 19.471) 19.495 12.128 ( 2.844 1.642 16.786) 17.104 13.123 ( -5.179 -2.990 -22.069) 22.865 14.324 ( -7.666 -4.426 3.395) 9.480 14.593 ( 10.661 6.155 2.530) 12.567 16.430 ( -8.373 -4.834 -17.317) 19.833 16.656 ( 1.575 0.909 -6.533) 6.781 16.832 ( 9.045 5.222 6.278) 12.186 17.082 ( -6.544 -3.778 12.052) 14.225 18.360 ( -7.950 -4.590 0.602) 9.200 19.600 ( 0.376 0.217 -11.046) 11.055 19.662 ( 0.235 0.136 -7.236) 7.241 20.707 ( -2.621 -1.513 4.579) 5.489 20.925 ( 3.545 2.047 0.021) 4.093 20.947 ( 3.369 1.945 -3.250) 5.069 22.976 ( -1.933 -1.116 -7.138) 7.479 23.173 ( 8.069 4.659 -10.155) 13.782 24.583 ( -1.893 -1.093 4.371) 4.887 24.688 ( 8.156 4.709 3.307) 9.982 26.044 ( -19.844 -11.457 24.256) 33.368 26.762 ( 21.635 12.491 25.460) 35.669 28.874 ( -8.021 -4.631 -14.315) 17.050 29.037 ( 0.676 0.390 -0.221) 0.811 29.592 ( -3.137 -1.811 -2.295) 4.288 29.648 ( 0.816 0.471 -2.049) 2.255 31.230 ( -12.486 -7.209 -7.660) 16.327 34.171 ( -19.289 -11.137 1.411) 22.318 34.943 ( 1.355 0.782 -3.340) 3.688 35.157 ( 22.211 12.824 -5.079) 26.145 39.249 ( 2.364 1.365 -1.344) 3.042 39.315 ( 3.244 1.873 1.776) 4.146 39.466 ( 0.694 0.401 -3.655) 3.742 41.014 ( 1.766 1.019 27.406) 27.482 42.258 ( 1.678 0.969 -2.757) 3.370 42.320 ( 1.832 1.058 -1.849) 2.810 ======================= Grid point 78 (24/65) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -4.515 -2.607 5.124) 7.311 1.634 ( -3.417 -1.973 8.184) 9.086 2.011 ( 4.335 2.503 7.683) 9.170 2.215 ( -17.581 -10.150 20.596) 28.919 2.498 ( -16.990 -9.809 21.560) 29.150 2.738 ( -2.119 -1.224 -1.041) 2.659 3.067 ( -1.378 -0.796 -1.407) 2.124 3.172 ( -3.958 -2.285 1.875) 4.940 3.468 ( 3.582 2.068 -2.501) 4.833 3.536 ( 1.203 0.695 3.683) 3.936 3.709 ( 12.560 7.252 -4.506) 15.188 3.751 ( 5.192 2.998 8.024) 10.017 4.213 ( -2.089 -1.206 -2.641) 3.577 4.463 ( -2.916 -1.683 2.438) 4.157 4.605 ( 5.922 3.419 7.650) 10.261 4.616 ( 4.849 2.799 3.882) 6.813 5.068 ( -4.685 -2.705 6.824) 8.708 5.364 ( -0.518 -0.299 1.705) 1.807 6.373 ( -1.973 -1.139 7.976) 8.295 6.568 ( -4.129 -2.384 -0.618) 4.807 8.493 ( 7.921 4.573 -15.552) 18.042 9.238 ( -6.338 -3.659 -0.929) 7.378 9.845 ( 7.520 4.341 -2.891) 9.152 9.878 ( 9.847 5.685 5.021) 12.429 11.026 ( -2.813 -1.624 -14.478) 14.838 12.356 ( -1.156 -0.668 9.190) 9.287 12.373 ( -0.601 -0.347 15.321) 15.337 12.736 ( -3.658 -2.112 -11.788) 12.522 14.243 ( -6.639 -3.833 2.321) 8.010 14.749 ( 10.972 6.335 -7.545) 14.746 16.132 ( -4.513 -2.606 -8.921) 10.331 16.543 ( 3.882 2.241 -13.386) 14.116 17.036 ( -12.204 -7.046 4.724) 14.863 17.104 ( 5.051 2.916 12.319) 13.630 18.256 ( -8.164 -4.714 5.101) 10.719 19.500 ( 5.392 3.113 -9.523) 11.378 19.569 ( 1.078 0.622 -6.884) 6.995 20.730 ( -3.025 -1.747 5.435) 6.461 20.951 ( 3.363 1.942 -4.038) 5.602 21.006 ( 4.113 2.375 1.373) 4.944 22.892 ( 1.526 0.881 -4.819) 5.131 23.159 ( 8.003 4.620 -10.611) 14.071 24.593 ( -2.840 -1.640 2.542) 4.149 24.878 ( 10.037 5.795 2.007) 11.762 26.070 ( -19.371 -11.184 25.396) 33.841 27.364 ( 10.929 6.310 16.927) 21.114 28.497 ( -8.954 -5.170 -15.525) 18.653 29.049 ( 1.002 0.578 -0.182) 1.171 29.501 ( -4.052 -2.340 -2.077) 5.120 29.635 ( 0.766 0.442 -1.663) 1.884 31.015 ( -7.196 -4.154 1.540) 8.450 33.901 ( -15.207 -8.780 1.554) 17.628 34.919 ( 1.548 0.893 -3.344) 3.792 35.413 ( 17.668 10.201 -6.501) 21.412 39.257 ( 2.912 1.681 -4.012) 5.234 39.365 ( 0.958 0.553 -1.452) 1.825 39.457 ( 3.084 1.780 -0.684) 3.626 41.375 ( -4.135 -2.387 26.385) 26.814 42.272 ( 4.620 2.667 -2.909) 6.076 42.307 ( 0.861 0.497 -3.042) 3.200 ======================= Grid point 79 (25/65) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -6.498 -3.752 2.972) 8.071 1.649 ( -5.692 -3.286 4.060) 7.725 2.120 ( -3.030 -1.749 5.949) 6.902 2.188 ( -18.576 -10.725 18.826) 28.539 2.422 ( -15.514 -8.957 6.226) 18.964 2.745 ( 0.940 0.542 3.700) 3.856 2.974 ( -1.623 -0.937 -4.455) 4.833 3.200 ( -5.601 -3.234 10.243) 12.114 3.474 ( 2.355 1.360 -3.560) 4.480 3.591 ( -1.115 -0.644 4.590) 4.767 3.762 ( 6.843 3.951 -11.827) 14.224 3.864 ( -0.779 -0.450 4.453) 4.543 4.142 ( -3.128 -1.806 -1.792) 4.032 4.452 ( -2.056 -1.187 4.840) 5.390 4.712 ( 2.527 1.459 1.993) 3.534 4.764 ( 2.924 1.688 -0.440) 3.404 4.972 ( -9.955 -5.748 -2.708) 11.810 5.214 ( -11.661 -6.732 -5.386) 14.502 6.579 ( 0.690 0.398 5.953) 6.006 6.581 ( 0.279 0.161 18.079) 18.082 8.478 ( 12.524 7.230 -10.778) 18.036 9.096 ( -4.074 -2.352 -5.102) 6.940 9.970 ( 8.637 4.987 1.469) 10.081 10.153 ( 6.900 3.984 12.202) 14.573 10.811 ( -0.032 -0.019 -12.783) 12.783 12.023 ( -13.432 -7.755 -20.868) 26.000 12.529 ( -4.002 -2.310 12.177) 13.024 12.985 ( 12.456 7.192 18.900) 23.751 14.182 ( -4.336 -2.503 2.202) 5.469 14.735 ( 8.922 5.151 -16.433) 19.395 16.002 ( -3.382 -1.953 -3.705) 5.383 16.427 ( 3.265 1.885 -11.295) 11.908 16.915 ( -5.773 -3.333 3.845) 7.695 17.298 ( 0.313 0.181 8.137) 8.145 18.238 ( -5.119 -2.955 7.106) 9.243 19.508 ( 7.698 4.444 -5.092) 10.244 19.526 ( 4.284 2.474 -5.057) 7.075 20.752 ( -3.589 -2.072 4.937) 6.446 20.944 ( 3.223 1.861 -4.727) 6.016 21.082 ( 2.044 1.180 2.307) 3.301 22.889 ( 4.236 2.446 -2.159) 5.347 23.142 ( 8.192 4.730 -10.758) 14.326 24.563 ( -3.741 -2.160 1.122) 4.463 25.064 ( 8.995 5.193 1.857) 10.551 26.110 ( -19.600 -11.316 25.752) 34.284 27.370 ( -14.877 -8.589 -12.489) 21.238 28.362 ( 5.623 3.247 2.111) 6.828 29.062 ( 0.780 0.451 -0.102) 0.907 29.396 ( -4.492 -2.593 -3.131) 6.059 29.630 ( 1.135 0.655 -1.228) 1.796 31.044 ( -0.055 -0.031 10.108) 10.109 33.730 ( -8.438 -4.872 1.954) 9.938 34.905 ( 2.281 1.317 -3.128) 4.089 35.546 ( 10.624 6.134 -7.553) 14.406 39.234 ( 2.581 1.490 -5.524) 6.276 39.327 ( -0.041 -0.024 -3.728) 3.729 39.520 ( 3.072 1.774 1.104) 3.716 41.615 ( -9.002 -5.197 23.751) 25.926 42.269 ( 0.950 0.549 -4.223) 4.363 42.318 ( 4.546 2.624 -1.825) 5.557 ======================= Grid point 80 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -10.177 -5.876 2.738) 12.066 1.550 ( -11.949 -6.899 2.886) 14.096 2.075 ( -8.949 -5.167 2.155) 10.556 2.167 ( -14.511 -8.378 17.588) 24.292 2.190 ( -15.263 -8.812 -1.600) 17.696 2.845 ( 1.074 0.620 6.945) 7.054 2.931 ( 1.947 1.124 -2.282) 3.203 3.244 ( -10.292 -5.942 15.114) 19.227 3.442 ( 0.814 0.470 -5.199) 5.283 3.608 ( 0.774 0.447 -17.818) 17.840 3.623 ( -1.975 -1.140 2.271) 3.218 3.899 ( -1.789 -1.033 4.559) 5.006 4.033 ( -7.480 -4.319 -1.484) 8.764 4.463 ( -17.314 -9.996 -3.340) 20.270 4.537 ( -13.869 -8.008 -0.230) 16.017 4.711 ( -4.901 -2.830 -3.005) 6.408 4.822 ( -1.967 -1.136 2.648) 3.489 5.050 ( 3.964 2.289 -5.072) 6.832 6.701 ( 6.805 3.929 0.718) 7.890 6.804 ( -0.673 -0.389 14.195) 14.216 8.589 ( 13.272 7.662 -4.552) 15.987 8.997 ( -0.434 -0.250 -3.353) 3.390 10.144 ( 4.657 2.689 5.675) 7.818 10.388 ( -1.738 -1.003 13.244) 13.396 10.684 ( 6.578 3.798 -11.454) 13.744 11.559 ( -8.003 -4.621 -17.012) 19.360 12.575 ( -6.587 -3.803 6.706) 10.140 13.447 ( 12.815 7.399 13.876) 20.286 14.171 ( -1.783 -1.029 3.618) 4.163 14.632 ( 4.540 2.621 -12.977) 13.996 15.883 ( 0.546 0.315 -7.295) 7.322 16.337 ( 1.249 0.721 -6.951) 7.100 17.005 ( 4.738 2.736 8.298) 9.939 17.333 ( -3.653 -2.109 1.173) 4.378 18.260 ( -3.296 -1.903 5.153) 6.406 19.572 ( 7.554 4.361 -2.703) 9.132 19.600 ( 8.152 4.706 -0.939) 9.459 20.739 ( -4.204 -2.427 2.204) 5.331 20.928 ( 3.087 1.782 -4.925) 6.080 21.150 ( 0.171 0.099 5.646) 5.649 22.974 ( 7.107 4.103 0.993) 8.267 23.131 ( 8.571 4.948 -10.473) 14.409 24.511 ( -3.983 -2.299 0.963) 4.699 25.201 ( 4.265 2.462 0.070) 4.925 26.138 ( -20.443 -11.803 25.110) 34.463 26.790 ( -19.800 -11.431 -21.265) 31.224 28.535 ( 5.906 3.410 4.288) 8.056 29.069 ( 0.143 0.082 -0.016) 0.166 29.270 ( -3.800 -2.194 -4.551) 6.322 29.638 ( 1.670 0.964 -1.006) 2.175 31.232 ( 0.131 0.076 13.438) 13.439 33.683 ( -0.036 -0.021 1.446) 1.447 34.908 ( 3.155 1.821 -2.804) 4.597 35.563 ( 4.290 2.477 -6.818) 8.427 39.198 ( 2.479 1.431 -4.983) 5.747 39.272 ( -0.271 -0.156 -3.582) 3.595 39.573 ( 1.754 1.013 0.528) 2.093 41.749 ( -10.178 -5.876 17.759) 21.296 42.229 ( 2.016 1.164 -4.742) 5.283 42.366 ( 2.237 1.292 1.075) 2.798 ======================= Grid point 81 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -14.856 -8.577 3.587) 17.525 1.365 ( -17.517 -10.113 6.696) 21.306 1.881 ( -14.473 -8.356 -3.157) 17.008 1.953 ( -12.517 -7.227 2.968) 14.755 2.186 ( -12.782 -7.379 15.935) 21.720 2.945 ( -1.590 -0.918 6.761) 7.006 2.948 ( 1.629 0.941 -1.127) 2.193 3.232 ( -26.380 -15.230 10.433) 32.198 3.269 ( -3.335 -1.925 -14.762) 15.256 3.441 ( 1.613 0.931 -6.105) 6.382 3.466 ( -11.982 -6.918 -8.425) 16.199 3.823 ( -18.576 -10.725 4.611) 21.940 3.891 ( -6.615 -3.819 -0.986) 7.702 3.993 ( -5.237 -3.024 3.193) 6.838 4.521 ( -4.223 -2.438 4.036) 6.330 4.605 ( -3.738 -2.158 -1.060) 4.445 4.866 ( 0.491 0.284 3.211) 3.260 5.098 ( 9.415 5.436 -5.297) 12.094 6.794 ( 9.914 5.724 -7.319) 13.588 6.966 ( 1.641 0.947 7.755) 7.983 8.758 ( 11.375 6.567 -1.407) 13.210 8.979 ( 0.597 0.345 -0.082) 0.694 10.199 ( -4.199 -2.424 0.941) 4.939 10.413 ( -10.645 -6.146 4.482) 13.083 10.773 ( 16.166 9.333 -2.440) 18.826 11.354 ( 0.421 0.243 -2.809) 2.851 12.497 ( -8.028 -4.635 -0.663) 9.293 13.725 ( 9.160 5.289 -0.337) 10.583 14.224 ( -0.156 -0.090 5.990) 5.993 14.517 ( -3.771 -2.177 -5.154) 6.747 15.915 ( 12.838 7.412 -2.079) 14.969 16.274 ( -2.133 -1.232 -0.855) 2.608 17.219 ( 6.503 3.754 6.391) 9.860 17.236 ( -3.067 -1.771 -5.996) 6.964 18.266 ( -2.054 -1.186 2.194) 3.231 19.675 ( 8.077 4.663 -1.907) 9.519 19.726 ( 7.009 4.047 0.016) 8.093 20.680 ( -4.159 -2.401 -0.257) 4.809 20.912 ( 3.097 1.788 -4.429) 5.693 21.258 ( 0.192 0.111 8.720) 8.723 23.132 ( 8.962 5.174 -9.867) 14.299 23.147 ( 9.181 5.300 4.303) 11.441 24.469 ( -3.387 -1.956 1.990) 4.389 25.097 ( -10.874 -6.278 -10.710) 16.504 26.137 ( -21.359 -12.331 24.001) 34.414 26.315 ( -5.145 -2.970 -13.226) 14.499 28.634 ( 1.258 0.726 2.226) 2.658 29.066 ( -0.523 -0.302 0.036) 0.604 29.186 ( -0.177 -0.102 -0.713) 0.742 29.653 ( 1.967 1.136 -1.166) 2.553 31.336 ( -6.984 -4.032 7.625) 11.099 33.767 ( 8.056 4.651 0.773) 9.335 34.928 ( 3.676 2.123 -2.557) 4.956 35.524 ( -0.115 -0.067 -2.727) 2.731 39.191 ( 2.714 1.567 -1.629) 3.532 39.223 ( -0.190 -0.109 -2.750) 2.759 39.592 ( 0.507 0.293 -0.406) 0.713 41.742 ( -8.399 -4.849 0.466) 9.710 42.209 ( 3.417 1.973 -4.335) 5.862 42.438 ( -0.418 -0.241 7.293) 7.309 ======================= Grid point 82 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -23.249 -13.423 0.842) 26.859 1.210 ( -18.933 -10.931 16.119) 27.162 1.582 ( -21.405 -12.358 3.620) 24.980 1.802 ( -10.861 -6.270 2.460) 12.780 2.170 ( -13.011 -7.512 12.496) 19.542 2.450 ( -38.973 -22.501 -1.967) 45.045 2.910 ( -7.156 -4.131 -0.305) 8.268 3.054 ( 3.228 1.864 5.551) 6.686 3.161 ( 3.474 2.005 -0.093) 4.012 3.418 ( 2.571 1.484 -2.445) 3.845 3.425 ( -7.809 -4.508 10.555) 13.882 3.729 ( -6.596 -3.808 4.460) 8.826 3.803 ( -2.847 -1.644 0.046) 3.288 3.965 ( -4.591 -2.651 0.677) 5.344 4.527 ( -1.064 -0.614 5.445) 5.582 4.537 ( -2.824 -1.630 -1.496) 3.587 4.916 ( 0.028 0.016 3.311) 3.311 5.188 ( 7.916 4.570 -4.477) 10.178 6.827 ( 10.913 6.301 -12.098) 17.468 7.055 ( 1.948 1.125 -0.317) 2.271 8.895 ( 7.852 4.534 -2.431) 9.387 9.003 ( -0.256 -0.148 3.091) 3.105 10.086 ( -4.782 -2.761 -4.761) 7.291 10.218 ( -10.744 -6.203 -4.594) 13.229 11.080 ( 16.292 9.406 6.120) 19.783 11.435 ( 1.060 0.612 9.740) 9.817 12.297 ( -8.760 -5.058 -7.916) 12.845 13.772 ( 7.069 4.081 -10.577) 13.361 14.317 ( -0.566 -0.327 7.353) 7.382 14.371 ( -6.080 -3.511 -2.740) 7.537 16.215 ( 15.978 9.225 8.354) 20.253 16.252 ( -4.705 -2.716 6.308) 8.325 17.092 ( 1.265 0.730 -11.789) 11.879 17.334 ( 1.115 0.644 -1.105) 1.697 18.279 ( 1.684 0.972 1.965) 2.765 19.761 ( 6.209 3.585 -3.046) 7.790 19.802 ( 3.914 2.260 -2.369) 5.103 20.619 ( -2.550 -1.472 0.283) 2.958 20.908 ( 3.193 1.843 -3.508) 5.089 21.322 ( -4.182 -2.415 0.439) 4.849 23.147 ( 9.086 5.246 -9.337) 14.045 23.377 ( 8.393 4.846 5.680) 11.233 24.461 ( -2.363 -1.364 3.591) 4.510 24.676 ( -16.032 -9.256 -7.113) 19.832 26.060 ( -5.029 -2.904 -24.099) 24.789 26.110 ( -21.786 -12.578 23.076) 34.137 28.796 ( 11.304 6.527 13.059) 18.464 29.055 ( -0.833 -0.481 0.015) 0.962 29.283 ( 5.186 2.994 10.102) 11.744 29.666 ( 1.897 1.095 -1.607) 2.716 31.254 ( -6.962 -4.020 3.388) 8.724 33.943 ( 11.366 6.562 0.443) 13.132 34.953 ( 3.510 2.027 -2.549) 4.788 35.488 ( -3.987 -2.302 0.800) 4.673 39.194 ( 0.446 0.258 -1.531) 1.616 39.251 ( 2.697 1.557 3.551) 4.723 39.581 ( -0.215 -0.124 -1.344) 1.367 41.370 ( -18.630 -10.756 -26.977) 34.504 42.221 ( 4.365 2.520 -3.201) 5.971 42.503 ( -4.381 -2.529 4.077) 6.497 ======================= Grid point 85 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -0.000 -7.907 6.964) 10.536 1.801 ( -0.000 4.929 6.805) 8.402 1.835 ( -0.000 4.742 8.687) 9.897 2.456 ( -0.000 -21.037 24.712) 32.454 2.702 ( -0.000 -11.209 0.739) 11.234 2.958 ( 0.000 12.956 9.634) 16.146 3.186 ( -0.000 -7.563 -4.193) 8.648 3.192 ( -0.000 -3.785 17.021) 17.437 3.362 ( 0.000 7.435 -2.536) 7.856 3.377 ( 0.000 3.983 -1.908) 4.416 3.530 ( 0.000 11.549 1.542) 11.652 3.692 ( -0.000 8.757 13.258) 15.889 4.233 ( -0.000 -3.863 -1.788) 4.256 4.447 ( -0.000 1.215 11.074) 11.141 4.508 ( -0.000 0.413 2.985) 3.014 4.638 ( -0.000 0.300 1.084) 1.124 5.173 ( -0.000 -0.843 7.014) 7.065 5.291 ( -0.000 5.471 9.491) 10.955 6.372 ( -0.000 -15.344 2.099) 15.486 6.688 ( 0.000 10.219 1.969) 10.407 8.366 ( 0.000 2.304 -21.172) 21.297 9.389 ( -0.000 -6.280 7.302) 9.631 9.611 ( 0.000 0.043 -7.912) 7.913 9.812 ( 0.000 15.826 0.172) 15.827 11.066 ( 0.000 -3.768 -15.769) 16.213 12.343 ( -0.000 -1.388 18.719) 18.770 12.372 ( -0.000 -0.401 16.362) 16.367 12.823 ( 0.000 -3.455 -20.766) 21.051 14.403 ( -0.000 -1.937 0.990) 2.175 14.532 ( 0.000 3.175 -4.942) 5.874 16.192 ( 0.000 -9.095 -12.496) 15.456 16.489 ( 0.000 12.089 -16.170) 20.189 17.029 ( -0.000 4.315 16.432) 16.989 17.208 ( -0.000 -11.129 6.418) 12.847 18.418 ( -0.000 -6.762 5.853) 8.943 19.333 ( 0.000 -10.469 -15.260) 18.505 19.600 ( 0.000 10.319 -8.920) 13.640 20.783 ( -0.000 -2.482 5.345) 5.894 20.901 ( 0.000 1.652 1.345) 2.130 20.944 ( 0.000 6.780 -2.664) 7.284 22.852 ( -0.000 -5.204 -5.893) 7.862 23.062 ( 0.000 10.808 -9.139) 14.154 24.682 ( -0.000 0.841 3.679) 3.774 24.689 ( 0.000 5.193 2.317) 5.687 26.391 ( -0.000 -26.994 26.460) 37.799 27.143 ( 0.000 26.015 25.862) 36.682 28.640 ( 0.000 -6.232 -19.850) 20.806 29.034 ( 0.000 0.947 -0.263) 0.983 29.558 ( -0.000 -2.967 -2.682) 4.000 29.616 ( 0.000 0.626 -1.968) 2.065 31.145 ( -0.000 -6.193 -6.121) 8.707 34.232 ( -0.000 -18.206 2.364) 18.359 34.824 ( 0.000 -2.727 -3.691) 4.589 35.109 ( 0.000 22.521 -5.165) 23.106 39.193 ( -0.000 -5.068 -0.635) 5.108 39.367 ( 0.000 8.004 0.606) 8.027 39.409 ( 0.000 0.587 -4.033) 4.076 41.439 ( -0.000 0.223 30.765) 30.766 42.153 ( -0.000 -6.778 -3.268) 7.525 42.342 ( 0.000 10.044 -3.430) 10.614 ======================= Grid point 86 (30/65) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -1.473 -6.705 4.519) 8.219 1.832 ( -8.686 3.821 6.103) 11.283 2.048 ( 6.547 3.141 5.759) 9.267 2.538 ( -5.260 -16.290 2.138) 17.251 2.638 ( -3.177 -14.653 16.963) 22.639 2.954 ( -14.080 5.589 -1.781) 15.253 3.041 ( -3.556 -4.370 -3.768) 6.778 3.326 ( -1.869 0.393 8.812) 9.016 3.433 ( 1.980 7.510 1.267) 7.869 3.475 ( 9.560 2.823 -3.140) 10.451 3.634 ( -0.041 5.646 3.483) 6.634 3.920 ( -2.372 5.694 9.220) 11.093 4.180 ( -0.413 -1.733 -1.948) 2.640 4.473 ( 0.232 -5.423 0.896) 5.501 4.635 ( 4.322 1.790 7.213) 8.597 4.707 ( -1.360 1.760 5.712) 6.129 5.169 ( -6.398 -3.419 0.237) 7.258 5.409 ( -1.385 2.682 0.828) 3.130 6.434 ( 2.809 -14.604 17.455) 22.931 6.823 ( -8.918 12.137 12.792) 19.760 8.157 ( 10.086 6.289 -19.485) 22.824 9.285 ( -10.968 -3.881 -2.960) 12.005 9.652 ( 15.184 -0.895 -2.132) 15.359 10.022 ( 2.774 18.797 8.985) 21.018 10.836 ( -0.942 -4.329 -11.999) 12.791 12.294 ( -6.798 -12.723 -17.384) 22.590 12.588 ( -0.353 -1.696 15.726) 15.821 12.760 ( 4.289 6.063 11.490) 13.681 14.316 ( -5.925 -1.271 -3.636) 7.067 14.491 ( 8.877 1.937 -12.911) 15.787 16.045 ( -0.032 -3.183 -2.279) 3.915 16.375 ( 0.725 10.715 -12.749) 16.670 17.105 ( -6.699 -14.857 0.217) 16.299 17.281 ( 0.915 3.721 13.043) 13.594 18.415 ( -7.906 -6.763 8.003) 13.126 19.135 ( 13.842 -11.204 -12.937) 22.011 19.561 ( -1.270 14.507 -7.582) 16.418 20.827 ( -2.010 -2.185 5.146) 5.941 20.920 ( -1.180 4.897 -2.005) 5.421 20.995 ( 4.067 2.586 1.571) 5.070 22.773 ( 3.679 -3.077 -4.341) 6.469 23.025 ( 1.665 9.976 -8.580) 13.263 24.670 ( -4.992 1.409 1.596) 5.427 24.832 ( 8.320 5.072 1.505) 9.859 26.495 ( -9.440 -26.338 26.025) 38.211 27.631 ( -4.622 16.887 15.163) 23.162 28.302 ( -0.414 -2.373 -16.311) 16.488 29.042 ( 0.561 1.220 -0.235) 1.363 29.486 ( -2.218 -3.439 -2.291) 4.690 29.600 ( 1.159 0.182 -1.732) 2.092 31.054 ( -0.536 -2.409 0.306) 2.487 34.048 ( -13.723 -12.966 3.272) 19.161 34.810 ( 5.954 -2.493 -3.436) 7.312 35.242 ( 9.586 16.173 -6.000) 19.735 39.154 ( 2.555 -4.890 -2.596) 6.097 39.350 ( -1.364 2.085 -3.621) 4.395 39.443 ( 2.498 5.970 -0.139) 6.473 41.808 ( -5.969 -2.920 26.132) 26.964 42.101 ( 6.400 -6.906 -1.685) 9.565 42.351 ( -1.565 10.927 -4.437) 11.897 ======================= Grid point 87 (31/65) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -3.830 -6.495 3.198) 8.190 1.815 ( -10.110 2.329 4.458) 11.292 2.151 ( 1.363 -3.996 0.925) 4.322 2.377 ( -2.443 -11.470 -1.568) 11.832 2.652 ( -16.614 -4.643 9.328) 19.611 2.869 ( -2.404 -1.570 4.169) 5.062 2.926 ( -2.700 0.540 -1.989) 3.397 3.392 ( 1.152 0.331 0.184) 1.213 3.485 ( 3.157 -0.164 -6.070) 6.844 3.545 ( -4.435 3.583 8.489) 10.226 3.693 ( -2.495 3.337 2.146) 4.687 3.973 ( -4.130 0.440 4.040) 5.794 4.145 ( -1.972 -1.632 -0.224) 2.570 4.501 ( 2.761 -4.075 4.253) 6.505 4.731 ( -0.463 -0.073 2.772) 2.811 4.771 ( -1.080 -1.998 3.976) 4.579 4.994 ( -9.894 -5.887 -3.643) 12.076 5.330 ( -13.685 2.027 -0.364) 13.839 6.562 ( 0.855 -12.508 8.637) 15.224 6.977 ( -10.957 8.172 14.790) 20.139 8.186 ( 17.736 7.836 -9.188) 21.457 9.088 ( -7.781 -0.755 -4.365) 8.954 9.857 ( 16.969 2.373 2.000) 17.251 10.356 ( 3.070 14.955 14.359) 20.958 10.645 ( -1.095 -4.098 -9.154) 10.089 11.806 ( -10.330 -12.174 -20.794) 26.216 12.712 ( -4.551 -1.360 7.812) 9.143 13.110 ( 12.914 5.569 13.562) 19.537 14.195 ( 2.888 -4.281 -6.358) 8.191 14.441 ( 5.179 7.345 -9.819) 13.311 15.988 ( -5.593 -3.706 -1.879) 6.968 16.306 ( 1.164 9.125 -8.344) 12.419 16.945 ( -1.667 -10.400 1.676) 10.666 17.434 ( -3.182 1.410 7.092) 7.900 18.377 ( -6.182 -4.272 5.100) 9.082 19.134 ( 20.298 -10.716 -7.302) 24.086 19.577 ( -0.152 16.187 -4.291) 16.747 20.839 ( -3.246 -1.911 2.995) 4.813 20.901 ( -1.266 4.540 -3.037) 5.607 21.097 ( 3.856 0.031 4.421) 5.866 22.776 ( 7.344 -1.629 -2.633) 7.970 23.006 ( 2.207 9.740 -7.351) 12.401 24.630 ( -5.296 1.019 0.707) 5.439 24.993 ( 9.805 4.474 -0.006) 10.777 26.522 ( -9.975 -27.603 21.771) 36.543 27.440 ( -29.154 4.966 -12.232) 32.004 28.369 ( 8.461 5.925 6.863) 12.401 29.056 ( 0.727 0.975 -0.193) 1.231 29.383 ( -4.447 -4.032 -2.870) 6.654 29.598 ( 1.634 0.540 -1.415) 2.228 31.136 ( 6.271 1.630 6.316) 9.049 33.853 ( -12.393 -8.126 3.186) 15.158 34.819 ( 4.614 0.053 -3.222) 5.628 35.370 ( 9.560 8.332 -5.429) 13.795 39.114 ( 3.467 -3.740 -3.675) 6.286 39.300 ( -1.539 2.662 -3.458) 4.627 39.509 ( 2.848 4.213 -0.527) 5.112 41.932 ( -3.755 -5.906 7.092) 9.964 42.173 ( 1.430 -1.821 4.768) 5.301 42.362 ( -1.372 6.154 2.106) 6.647 ======================= Grid point 88 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -6.954 -7.316 2.511) 10.401 1.737 ( -12.552 0.778 3.104) 12.954 2.084 ( -1.612 -8.787 -1.212) 9.015 2.222 ( -9.940 -7.351 -1.828) 12.497 2.567 ( -13.284 3.436 7.394) 15.587 2.853 ( 3.356 -1.401 -1.888) 4.098 2.991 ( -2.002 -3.190 10.626) 11.274 3.329 ( -2.079 -0.673 -11.364) 11.572 3.402 ( 1.185 2.036 -5.153) 5.666 3.633 ( -9.955 -0.233 14.329) 17.449 3.663 ( -5.283 -0.424 -1.543) 5.520 3.993 ( -2.460 -4.014 5.145) 6.974 4.071 ( -6.188 -4.310 0.667) 7.570 4.556 ( 0.345 -4.911 2.614) 5.574 4.665 ( -15.838 -6.534 0.408) 17.138 4.721 ( -5.410 -2.812 -0.610) 6.128 4.846 ( -3.960 -3.770 1.961) 5.809 5.127 ( -18.049 5.351 0.517) 18.833 6.554 ( 6.700 -5.222 -5.472) 10.105 7.049 ( -8.926 0.855 8.991) 12.699 8.390 ( 17.745 6.307 -2.078) 18.947 8.990 ( -2.751 1.545 -0.743) 3.241 10.139 ( 13.882 3.691 5.506) 15.383 10.489 ( 1.370 -3.126 -5.890) 6.807 10.647 ( -5.320 7.016 11.305) 14.329 11.384 ( -3.870 -5.972 -12.657) 14.521 12.677 ( -6.398 -1.681 -1.280) 6.737 13.433 ( 14.183 4.804 0.141) 14.975 14.190 ( 6.382 -3.825 1.627) 7.616 14.477 ( 4.055 8.092 -1.112) 9.119 15.804 ( -6.073 -4.447 -4.950) 9.008 16.300 ( 0.302 9.483 -3.770) 10.210 16.989 ( 8.252 -6.924 4.563) 11.699 17.416 ( -8.103 0.904 0.124) 8.154 18.344 ( -3.755 -2.782 2.174) 5.154 19.257 ( 21.595 -6.739 -3.860) 22.949 19.655 ( 1.637 13.966 -2.059) 14.212 20.794 ( -4.445 -1.952 -0.564) 4.887 20.881 ( -0.950 4.163 -2.029) 4.728 21.213 ( 3.304 -2.544 7.117) 8.249 22.851 ( 10.522 -0.656 -2.003) 10.730 23.026 ( 2.985 10.444 -3.727) 11.484 24.583 ( -5.257 1.557 0.935) 5.562 25.106 ( 6.799 0.853 -3.152) 7.543 26.414 ( -7.093 -26.662 2.838) 27.735 26.965 ( -36.186 5.749 3.558) 36.813 28.571 ( 3.995 2.384 5.372) 7.107 29.066 ( 0.463 0.204 -0.125) 0.521 29.255 ( -4.755 -2.847 -2.350) 6.020 29.606 ( 1.759 1.154 -1.322) 2.484 31.341 ( 7.268 1.019 5.953) 9.450 33.726 ( -5.827 -4.185 1.381) 7.306 34.838 ( 3.880 2.589 -2.836) 5.459 35.450 ( 5.723 3.130 -1.863) 6.784 39.097 ( 4.142 -2.021 -2.075) 5.054 39.255 ( -1.835 3.339 -2.866) 4.768 39.554 ( 2.390 2.586 -1.253) 3.737 41.894 ( -2.374 -4.982 -1.893) 5.834 42.163 ( -0.483 3.815 -5.779) 6.942 42.474 ( -2.680 -2.542 13.372) 13.873 ======================= Grid point 89 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -10.722 -8.779 3.165) 14.214 1.617 ( -14.014 -1.620 3.696) 14.583 1.970 ( -8.400 -4.627 -0.474) 9.602 2.023 ( -10.199 -8.241 2.082) 13.277 2.529 ( -11.765 -2.737 5.552) 13.294 2.894 ( 4.267 -0.727 0.578) 4.367 3.050 ( -3.283 -6.572 4.376) 8.551 3.131 ( -4.701 -1.056 -6.630) 8.196 3.367 ( -0.704 1.796 -4.994) 5.354 3.452 ( -16.395 -1.791 -4.123) 17.000 3.703 ( -9.621 -1.623 12.025) 15.485 3.900 ( -6.648 -8.416 0.985) 10.770 4.057 ( -3.405 -3.673 5.949) 7.777 4.221 ( -36.535 -4.050 5.590) 37.181 4.579 ( -1.189 -4.274 0.629) 4.480 4.653 ( -6.474 -2.155 2.646) 7.318 4.839 ( 4.055 -4.917 0.700) 6.411 5.079 ( -3.085 8.634 2.604) 9.531 6.525 ( 12.396 1.866 -13.624) 18.513 7.048 ( -3.447 -2.006 2.656) 4.792 8.614 ( 14.690 4.881 -1.125) 15.521 9.001 ( -0.355 1.515 2.597) 3.027 10.210 ( -3.316 -2.885 -4.296) 6.146 10.528 ( -9.151 -5.220 -2.106) 10.743 10.656 ( 11.925 6.179 5.018) 14.337 11.377 ( 3.544 3.005 9.003) 10.131 12.507 ( -7.577 -1.435 -8.501) 11.478 13.524 ( 12.910 3.355 -12.966) 18.602 14.286 ( 2.415 -4.219 5.751) 7.531 14.553 ( -4.233 3.632 3.308) 6.485 15.798 ( 11.302 2.345 3.716) 12.126 16.340 ( -1.154 9.219 0.796) 9.325 17.054 ( 5.892 -11.394 -2.944) 13.161 17.320 ( -5.169 5.695 -1.919) 7.927 18.301 ( -2.512 -2.976 0.216) 3.900 19.435 ( 18.908 -1.327 -3.379) 19.253 19.732 ( 2.337 8.918 -2.844) 9.647 20.707 ( -4.026 -1.894 -1.603) 4.729 20.879 ( -1.075 4.543 -0.904) 4.755 21.323 ( 2.640 -5.805 6.120) 8.839 22.934 ( 8.906 2.870 -4.896) 10.561 23.158 ( 7.449 8.663 3.760) 12.027 24.555 ( -4.656 2.414 1.816) 5.550 25.021 ( -6.951 -5.170 -6.885) 11.066 26.103 ( -3.627 -10.815 -13.905) 17.985 26.769 ( -30.876 -3.868 22.639) 38.482 28.657 ( 2.771 -0.963 1.913) 3.502 29.069 ( -0.070 -0.088 0.276) 0.298 29.213 ( -0.144 0.064 3.648) 3.652 29.619 ( 1.766 1.861 -1.522) 2.983 31.401 ( -0.965 -5.400 -2.390) 5.983 33.709 ( 4.439 -0.515 0.225) 4.474 34.871 ( 3.325 4.433 -2.526) 6.091 35.522 ( 1.555 1.425 3.526) 4.108 39.141 ( 4.527 0.079 1.800) 4.873 39.227 ( -1.496 4.201 -1.494) 4.703 39.569 ( 1.381 1.382 -1.952) 2.762 41.700 ( -9.225 -4.854 -12.375) 16.181 42.120 ( 3.349 3.151 -5.210) 6.949 42.589 ( -3.436 -4.516 10.809) 12.208 ======================= Grid point 90 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -16.867 -8.884 5.430) 19.822 1.486 ( -11.631 -10.707 8.254) 17.834 1.818 ( -13.656 -3.088 2.533) 14.229 1.907 ( -9.969 -3.832 3.882) 11.364 2.301 ( -14.025 -26.797 2.831) 30.377 2.788 ( -11.273 0.857 -4.567) 12.194 2.951 ( -4.371 -3.311 2.721) 6.122 3.113 ( 1.731 0.597 6.701) 6.946 3.258 ( -5.105 8.547 -0.640) 9.976 3.456 ( -4.977 7.575 8.532) 12.448 3.684 ( -11.153 -2.205 5.243) 12.520 3.804 ( -3.360 -4.349 1.318) 5.651 3.926 ( -16.288 -0.664 2.361) 16.472 4.128 ( -11.544 -4.685 18.406) 22.226 4.525 ( -1.222 -2.813 -1.541) 3.433 4.587 ( -5.177 -1.873 0.752) 5.557 4.884 ( 6.028 -6.884 2.048) 9.377 5.180 ( 0.340 9.817 2.177) 10.061 6.505 ( 14.223 5.433 -16.464) 22.425 6.999 ( -0.120 -4.500 -3.866) 5.934 8.769 ( 9.727 4.038 -3.595) 11.128 9.060 ( 0.253 0.588 4.628) 4.672 10.050 ( -5.343 -1.638 -7.040) 8.988 10.245 ( -12.979 -6.309 -6.171) 15.695 11.028 ( 17.836 6.163 8.799) 20.821 11.613 ( 0.786 1.629 16.303) 16.403 12.254 ( -9.222 -0.524 -10.746) 14.170 13.478 ( 11.724 1.993 -17.625) 21.261 14.291 ( -0.192 -10.457 1.039) 10.510 14.569 ( -9.188 8.666 6.869) 14.377 16.149 ( 20.288 1.491 10.700) 22.985 16.434 ( -1.387 8.836 6.723) 11.189 16.908 ( -0.542 -5.377 -9.961) 11.333 17.283 ( -0.998 0.640 -5.665) 5.788 18.261 ( 1.260 -3.198 -0.598) 3.489 19.584 ( 12.913 3.552 -5.157) 14.351 19.757 ( 2.303 3.287 -3.390) 5.254 20.643 ( -1.999 -1.326 -0.137) 2.402 20.892 ( -1.196 4.851 -0.096) 4.997 21.311 ( -3.150 -9.692 -0.830) 10.225 22.983 ( 6.554 6.012 -6.094) 10.782 23.382 ( 7.533 5.437 4.010) 10.118 24.537 ( -4.123 -1.791 2.136) 4.977 24.806 ( -12.729 1.389 2.156) 12.985 25.775 ( -4.119 -8.787 -16.625) 19.250 26.711 ( -27.495 -5.461 24.450) 37.197 28.757 ( 11.776 0.702 0.620) 11.813 29.065 ( -0.956 -0.091 0.065) 0.963 29.361 ( 7.524 0.311 9.311) 11.975 29.633 ( 1.484 2.864 -1.680) 3.638 31.228 ( -2.138 -10.011 -6.416) 12.082 33.818 ( 11.887 0.243 -0.149) 11.890 34.909 ( 2.526 5.573 -2.398) 6.572 35.579 ( -4.755 1.673 3.677) 6.239 39.199 ( -0.647 4.940 -0.553) 5.013 39.294 ( 3.633 1.987 5.650) 7.005 39.555 ( 0.323 0.656 -2.505) 2.609 41.255 ( -20.267 -8.687 -15.389) 26.889 42.146 ( 4.879 5.381 -3.196) 7.936 42.594 ( -6.398 -6.303 3.563) 9.662 ======================= Grid point 94 (35/65) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -0.000 -6.561 3.764) 7.564 2.002 ( -0.000 2.639 3.828) 4.649 2.079 ( -0.000 -0.674 3.609) 3.671 2.371 ( -0.000 -9.400 -6.018) 11.161 2.866 ( -0.000 -14.809 19.886) 24.794 2.895 ( -0.000 -8.622 -6.080) 10.550 3.056 ( 0.000 6.734 -9.042) 11.274 3.332 ( 0.000 4.238 -1.816) 4.611 3.391 ( 0.000 5.204 -1.322) 5.369 3.614 ( 0.000 6.788 7.544) 10.149 3.730 ( -0.000 2.036 5.071) 5.464 4.044 ( 0.000 3.628 0.092) 3.629 4.154 ( -0.000 -1.762 -0.023) 1.762 4.461 ( -0.000 -8.064 4.794) 9.382 4.708 ( -0.000 0.664 4.452) 4.502 4.816 ( -0.000 -4.748 9.563) 10.676 5.168 ( 0.000 -1.018 -3.906) 4.037 5.444 ( -0.000 0.571 1.721) 1.813 6.600 ( -0.000 -12.796 17.194) 21.433 7.184 ( -0.000 8.912 16.523) 18.773 7.897 ( 0.000 11.007 -13.061) 17.081 9.375 ( -0.000 -5.599 0.587) 5.630 9.432 ( 0.000 3.466 -5.173) 6.227 10.307 ( 0.000 21.560 13.208) 25.284 10.665 ( 0.000 -5.662 -8.088) 9.873 11.958 ( 0.000 -15.834 -20.784) 26.128 12.792 ( -0.000 -1.247 12.407) 12.469 12.910 ( -0.000 5.567 7.502) 9.342 14.102 ( 0.000 -5.740 -17.935) 18.831 14.418 ( 0.000 7.345 -1.333) 7.465 16.053 ( -0.000 0.397 3.489) 3.511 16.295 ( 0.000 10.734 -9.925) 14.619 17.009 ( -0.000 -16.860 -2.246) 17.009 17.469 ( -0.000 2.317 10.341) 10.597 18.534 ( -0.000 -8.991 7.435) 11.667 18.765 ( 0.000 -8.287 -12.892) 15.325 19.581 ( 0.000 15.629 -5.689) 16.632 20.874 ( 0.000 1.467 -0.055) 1.468 20.981 ( 0.000 2.797 1.070) 2.995 20.992 ( -0.000 0.017 4.330) 4.330 22.678 ( 0.000 -1.981 -3.129) 3.703 22.983 ( 0.000 10.209 -6.668) 12.194 24.761 ( -0.000 0.186 1.326) 1.339 24.797 ( 0.000 6.635 -0.378) 6.646 26.646 ( -0.000 -31.922 17.885) 36.591 28.027 ( 0.000 1.084 -15.485) 15.522 28.076 ( 0.000 16.839 17.032) 23.950 29.045 ( 0.000 1.398 -0.299) 1.429 29.451 ( -0.000 -3.472 -1.391) 3.741 29.565 ( 0.000 -0.488 -1.798) 1.863 31.037 ( -0.000 -0.947 0.557) 1.099 34.090 ( -0.000 -13.643 3.087) 13.988 34.712 ( 0.000 -0.846 -2.184) 2.342 35.227 ( 0.000 14.496 -4.211) 15.096 39.065 ( -0.000 -5.185 -2.589) 5.795 39.325 ( 0.000 1.818 -2.943) 3.459 39.466 ( 0.000 7.170 -1.493) 7.324 41.962 ( -0.000 -6.256 -3.001) 6.938 42.164 ( -0.000 -1.620 15.206) 15.292 42.389 ( 0.000 6.650 2.383) 7.064 ======================= Grid point 95 (36/65) ======================= q-point: (-0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -2.159 -6.480 3.087) 7.495 1.989 ( -6.467 -1.942 1.315) 6.879 2.057 ( 1.227 -6.516 -1.661) 6.835 2.344 ( -0.082 2.058 1.532) 2.566 2.745 ( -1.185 -7.345 -4.017) 8.455 2.905 ( -7.143 3.588 -4.436) 9.142 3.010 ( 1.231 -5.898 6.607) 8.942 3.335 ( 1.030 3.817 -5.517) 6.787 3.410 ( -1.175 2.902 0.061) 3.131 3.736 ( -1.881 2.945 5.661) 6.653 3.792 ( -2.417 0.532 5.101) 5.670 4.034 ( -1.039 0.644 0.081) 1.225 4.152 ( -0.338 -1.927 0.849) 2.132 4.475 ( 2.077 -7.539 3.100) 8.411 4.744 ( 0.373 -0.619 0.060) 0.725 4.859 ( -3.308 -11.747 6.272) 13.721 5.079 ( -9.743 0.713 2.371) 10.053 5.473 ( -1.827 0.970 2.433) 3.194 6.592 ( -6.904 -9.518 -0.794) 11.785 7.350 ( -11.249 1.490 11.767) 16.347 7.979 ( 12.097 8.324 0.056) 14.685 9.176 ( -13.333 0.201 -0.754) 13.356 9.656 ( 21.951 2.072 2.578) 22.199 10.526 ( -1.640 -4.890 -4.555) 6.881 10.679 ( 0.969 20.275 16.021) 25.859 11.523 ( -4.975 -15.399 -19.057) 25.001 12.820 ( -5.414 0.293 -2.178) 5.843 13.085 ( 11.721 4.398 -0.892) 12.551 13.942 ( 7.857 -4.201 -3.685) 9.641 14.468 ( -1.132 9.123 1.297) 9.284 16.048 ( -8.828 -1.511 -0.359) 8.964 16.259 ( 2.618 9.829 -6.215) 11.920 16.880 ( 0.800 -12.364 0.910) 12.423 17.567 ( -3.305 -0.476 4.697) 5.763 18.455 ( -6.268 -4.572 -0.022) 7.758 18.740 ( 17.561 -6.788 -4.212) 19.293 19.627 ( 0.596 13.692 -3.326) 14.103 20.857 ( -0.976 1.586 -2.813) 3.374 20.966 ( -4.721 1.957 1.431) 5.307 21.112 ( 4.457 -2.153 6.529) 8.193 22.661 ( 4.262 -0.627 -1.766) 4.656 22.983 ( 0.701 10.355 -4.148) 11.177 24.718 ( -5.609 1.831 0.248) 5.905 24.905 ( 7.731 4.643 -0.827) 9.056 26.555 ( -3.405 -30.009 3.763) 30.435 27.759 ( -23.581 5.168 0.628) 24.149 28.425 ( 7.504 6.773 8.267) 13.059 29.052 ( 0.412 0.994 -0.263) 1.108 29.379 ( -4.435 -3.358 -1.619) 5.794 29.556 ( 2.439 0.194 -1.443) 2.841 31.099 ( 8.007 0.510 1.778) 8.218 33.966 ( -9.455 -10.000 1.265) 13.821 34.721 ( 4.892 0.368 -1.758) 5.211 35.308 ( 3.970 9.419 -0.527) 10.235 39.014 ( 2.037 -3.342 -1.877) 4.341 39.297 ( -1.197 2.937 -2.330) 3.935 39.497 ( 1.643 5.998 -2.428) 6.677 41.893 ( 0.807 -4.672 -2.107) 5.188 42.196 ( -1.023 4.516 -7.225) 8.581 42.546 ( -2.138 -4.228 16.579) 17.243 ======================= Grid point 96 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -4.811 -6.340 2.666) 8.393 1.906 ( -8.423 -1.639 1.706) 8.749 2.020 ( 0.170 -4.548 0.584) 4.589 2.303 ( -8.668 -0.389 -0.123) 8.677 2.683 ( -1.093 -1.747 -1.759) 2.709 2.799 ( -0.575 2.586 -3.390) 4.302 3.061 ( 2.731 -4.779 1.580) 5.726 3.256 ( -3.454 3.393 -5.765) 7.528 3.399 ( -2.333 -0.178 0.228) 2.351 3.731 ( -7.951 0.206 1.931) 8.185 3.844 ( -3.303 -1.960 6.457) 7.513 4.033 ( -2.850 -4.977 2.078) 6.100 4.130 ( -2.231 -1.706 2.457) 3.732 4.502 ( 4.619 -5.612 2.423) 7.662 4.690 ( -3.093 -4.283 -3.973) 6.610 4.794 ( -3.992 -6.596 3.350) 8.407 5.009 ( -12.491 -2.508 5.967) 14.069 5.438 ( -13.454 2.538 3.641) 14.167 6.361 ( -3.634 -5.305 -11.694) 13.346 7.277 ( -14.290 -5.860 4.591) 16.112 8.217 ( 15.366 4.958 1.807) 16.247 9.076 ( -6.854 1.937 2.727) 7.627 9.999 ( 20.035 0.285 4.212) 20.474 10.441 ( -1.508 -0.439 0.303) 1.600 10.893 ( -11.080 -0.432 -1.065) 11.140 11.273 ( 4.100 4.168 4.337) 7.280 12.658 ( -4.480 0.724 -11.298) 12.175 13.167 ( 14.394 3.408 -14.017) 20.379 14.118 ( 10.649 -1.104 10.327) 14.875 14.560 ( 0.310 5.735 5.064) 7.657 15.849 ( -12.219 -0.661 -2.686) 12.528 16.309 ( 3.431 11.339 -3.915) 12.477 16.883 ( 5.464 -10.356 3.152) 12.126 17.513 ( -7.430 -1.434 -0.861) 7.616 18.370 ( -3.180 -2.968 -1.005) 4.464 18.913 ( 21.125 -1.717 -1.309) 21.235 19.685 ( 1.428 10.003 -2.973) 10.532 20.793 ( -2.705 -0.637 -3.332) 4.339 20.948 ( -3.799 3.912 0.912) 5.529 21.235 ( 3.898 -5.451 7.140) 9.792 22.718 ( 7.422 0.877 -0.875) 7.525 23.042 ( 2.401 10.637 -0.415) 10.913 24.673 ( -4.727 2.129 0.478) 5.206 25.002 ( 5.588 3.373 -1.965) 6.816 26.258 ( -6.844 -22.355 -9.021) 25.060 27.559 ( -29.846 1.271 14.530) 33.220 28.579 ( 4.106 -1.580 1.155) 4.549 29.062 ( 0.433 0.577 0.207) 0.750 29.280 ( -4.634 -1.141 -0.510) 4.799 29.576 ( 2.231 1.595 -1.071) 2.944 31.243 ( 11.298 -1.689 -0.803) 11.451 33.787 ( -8.972 -6.368 -0.995) 11.047 34.771 ( 5.023 2.677 -1.674) 5.933 35.436 ( 4.220 5.034 4.204) 7.798 39.027 ( 4.077 -0.574 0.821) 4.198 39.275 ( -1.919 4.203 -1.688) 4.919 39.520 ( 2.163 4.387 -2.984) 5.729 41.830 ( -1.840 -2.839 -4.294) 5.466 42.079 ( 0.089 2.288 -9.845) 10.108 42.681 ( -3.587 -6.940 13.207) 15.344 ======================= Grid point 97 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -7.453 -6.024 3.390) 10.165 1.771 ( -10.974 -4.490 -0.562) 11.871 1.995 ( -3.224 -5.281 1.716) 6.421 2.193 ( -11.262 0.982 3.116) 11.726 2.571 ( -4.258 -8.481 -2.290) 9.762 2.852 ( 5.107 1.426 0.789) 5.361 2.999 ( -4.054 -9.071 -6.382) 11.809 3.173 ( -3.329 2.876 -1.791) 4.750 3.362 ( -4.062 2.572 -0.674) 4.855 3.645 ( -8.985 -2.521 5.544) 10.855 3.842 ( -3.875 -3.870 2.900) 6.197 3.937 ( -6.400 -4.590 0.823) 7.919 4.156 ( -3.798 -2.644 5.476) 7.169 4.508 ( -4.939 -3.920 -4.217) 7.586 4.608 ( 2.618 -1.433 5.551) 6.303 4.740 ( -8.100 -2.302 2.609) 8.816 4.879 ( -10.861 -3.286 0.764) 11.373 5.338 ( -16.327 0.341 9.945) 19.121 6.183 ( 9.032 1.456 -15.825) 18.279 7.100 ( -9.067 -8.580 -1.083) 12.530 8.459 ( 14.463 5.286 0.513) 15.407 9.083 ( -2.934 1.399 4.291) 5.383 10.115 ( 3.001 -5.212 -4.326) 7.408 10.535 ( -4.760 -4.803 -2.332) 7.153 10.673 ( 4.194 2.933 4.673) 6.930 11.577 ( 1.998 10.136 17.283) 20.135 12.432 ( -4.957 1.624 -13.039) 14.043 13.131 ( 14.993 1.552 -18.580) 23.925 14.298 ( 0.731 -5.321 4.738) 7.162 14.705 ( 0.840 4.697 8.780) 9.992 15.801 ( 2.390 4.863 4.804) 7.242 16.390 ( 4.417 13.691 -3.968) 14.923 16.888 ( 2.574 -13.047 1.206) 13.353 17.380 ( -7.004 0.075 -3.661) 7.903 18.289 ( -2.409 -4.666 -1.914) 5.589 19.172 ( 19.405 4.987 -0.399) 20.040 19.709 ( 1.358 5.583 -3.896) 6.942 20.705 ( -2.935 -1.495 -2.506) 4.139 20.955 ( -2.939 5.037 1.202) 5.955 21.309 ( 2.015 -8.874 4.500) 10.152 22.812 ( 7.365 3.234 -1.498) 8.182 23.191 ( 6.186 9.398 3.628) 11.821 24.641 ( -3.877 0.869 0.628) 4.022 25.022 ( -2.493 2.448 -0.402) 3.516 25.875 ( -6.030 -13.564 -14.294) 20.607 27.431 ( -29.902 -4.014 20.582) 36.522 28.573 ( 4.983 -5.581 -3.949) 8.460 29.076 ( 0.123 0.374 0.384) 0.550 29.271 ( -0.008 1.302 3.427) 3.666 29.600 ( 1.389 2.747 -0.821) 3.186 31.251 ( 3.296 -7.955 -7.173) 11.207 33.669 ( -1.236 -2.874 -0.974) 3.277 34.832 ( 4.029 4.737 -1.490) 6.394 35.590 ( 2.763 3.450 6.514) 7.872 39.134 ( 5.842 2.149 4.477) 7.667 39.266 ( -1.813 5.292 -0.833) 5.656 39.527 ( 1.785 2.826 -3.108) 4.565 41.614 ( -10.093 -5.683 -11.377) 16.236 42.030 ( 4.369 3.623 -4.013) 6.952 42.725 ( -4.490 -7.985 7.504) 11.842 ======================= Grid point 98 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -9.478 -5.170 4.969) 11.885 1.612 ( -7.484 -8.350 3.090) 11.630 1.890 ( -6.646 -10.306 0.539) 12.275 2.128 ( -11.594 1.506 4.040) 12.370 2.308 ( -15.093 -28.007 1.861) 31.869 2.737 ( -0.778 -2.251 -5.522) 6.013 2.972 ( 5.854 1.739 2.246) 6.507 3.167 ( -0.741 -0.476 -0.077) 0.884 3.355 ( -4.603 4.494 4.890) 8.080 3.655 ( -0.649 3.981 -0.223) 4.040 3.763 ( -4.518 -6.631 -1.202) 8.113 3.919 ( -5.199 3.122 7.956) 10.004 4.121 ( -8.391 -1.646 5.055) 9.933 4.416 ( -0.519 -1.697 -0.994) 2.034 4.606 ( -14.252 0.528 4.725) 15.024 4.715 ( -8.764 1.932 3.464) 9.619 4.805 ( 4.347 -4.738 4.165) 7.661 5.330 ( -6.955 -1.773 8.734) 11.305 6.146 ( 13.447 7.390 -14.334) 20.997 6.904 ( -4.544 -11.642 -4.707) 13.354 8.639 ( 9.208 6.551 -2.686) 11.615 9.129 ( -0.403 0.192 4.294) 4.317 10.002 ( -3.689 -1.562 -5.704) 6.971 10.271 ( -11.362 -8.444 -4.262) 14.784 10.981 ( 13.207 5.773 6.057) 15.635 11.892 ( -1.122 6.684 18.292) 19.507 12.226 ( -5.752 2.387 -7.148) 9.480 13.045 ( 14.156 -1.080 -19.842) 24.398 14.242 ( -2.277 -9.877 0.424) 10.145 14.842 ( -6.362 9.816 7.010) 13.637 16.042 ( 15.278 1.332 4.388) 15.951 16.518 ( 7.684 15.174 -1.671) 17.090 16.813 ( -2.686 -11.751 2.618) 12.335 17.240 ( -5.692 -0.636 -5.670) 8.059 18.200 ( -0.486 -6.033 -1.879) 6.338 19.408 ( 12.532 10.203 -3.347) 16.503 19.704 ( 1.799 1.349 -2.348) 3.251 20.646 ( -1.177 -1.513 -0.415) 1.962 20.975 ( -2.924 4.933 1.595) 5.952 21.264 ( -2.795 -10.179 -0.628) 10.574 22.890 ( 4.995 5.508 -2.980) 8.011 23.383 ( 5.828 6.269 1.964) 8.782 24.592 ( -4.089 -3.981 1.347) 5.864 25.012 ( -7.649 3.940 5.384) 10.150 25.557 ( -1.116 -6.469 -11.531) 13.268 27.338 ( -26.118 -5.897 20.872) 33.950 28.565 ( 10.649 -4.244 -5.680) 12.793 29.075 ( -0.676 -0.084 0.003) 0.681 29.370 ( 5.217 0.179 3.862) 6.493 29.627 ( 0.946 3.154 -0.433) 3.321 31.063 ( -1.808 -11.002 -7.292) 13.322 33.686 ( 6.878 -1.894 -0.310) 7.140 34.892 ( 2.695 5.767 -1.342) 6.505 35.695 ( -2.333 3.524 2.884) 5.117 39.251 ( -0.911 7.418 -0.328) 7.481 39.332 ( 5.058 1.831 5.129) 7.433 39.518 ( 0.722 1.619 -2.648) 3.187 41.263 ( -13.945 -9.003 -6.070) 17.674 42.093 ( 5.203 7.725 -1.986) 9.523 42.662 ( -6.752 -8.799 1.973) 11.265 ======================= Grid point 103 (40/65) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 0.000 -6.483 2.812) 7.067 1.946 ( 0.000 -4.400 1.255) 4.576 2.086 ( 0.000 -0.868 1.209) 1.488 2.400 ( 0.000 2.539 0.659) 2.623 2.652 ( 0.000 -3.557 -1.258) 3.773 2.935 ( -0.000 11.895 -6.955) 13.780 2.939 ( 0.000 -10.073 -2.458) 10.368 3.293 ( 0.000 3.816 -5.797) 6.941 3.434 ( 0.000 -2.365 0.187) 2.372 3.844 ( 0.000 0.733 5.229) 5.280 3.880 ( 0.000 -1.606 5.938) 6.151 4.060 ( 0.000 4.066 1.913) 4.494 4.154 ( 0.000 -3.704 1.507) 3.999 4.440 ( 0.000 -7.504 1.915) 7.744 4.729 ( 0.000 -1.029 -1.255) 1.623 4.828 ( 0.000 -12.313 0.308) 12.317 5.246 ( 0.000 -1.810 9.295) 9.470 5.459 ( 0.000 -3.806 -1.074) 3.955 6.514 ( 0.000 -5.230 -10.018) 11.302 7.517 ( 0.000 -5.597 3.097) 6.397 8.010 ( 0.000 3.599 6.281) 7.239 9.315 ( 0.000 -3.235 -0.527) 3.278 9.553 ( 0.000 4.718 10.189) 11.229 10.472 ( 0.000 -1.526 -0.834) 1.739 11.034 ( 0.000 10.197 7.332) 12.560 11.224 ( 0.000 -4.440 -5.580) 7.131 12.714 ( 0.000 1.534 -17.596) 17.663 12.958 ( 0.000 4.649 -8.899) 10.041 13.952 ( 0.000 0.197 12.694) 12.695 14.565 ( 0.000 5.681 3.249) 6.545 16.130 ( 0.000 -1.965 0.183) 1.973 16.181 ( -0.000 10.698 -8.657) 13.761 16.821 ( 0.000 -9.123 3.631) 9.819 17.610 ( 0.000 -4.022 0.163) 4.026 18.503 ( 0.000 -6.443 -1.136) 6.543 18.520 ( -0.000 2.698 -0.282) 2.713 19.666 ( 0.000 10.042 -2.693) 10.397 20.829 ( 0.000 0.979 -3.350) 3.490 21.014 ( 0.000 1.489 -1.023) 1.806 21.171 ( 0.000 -3.891 8.966) 9.774 22.620 ( 0.000 0.756 -0.349) 0.832 23.016 ( 0.000 10.718 -1.332) 10.801 24.761 ( 0.000 -0.230 -1.211) 1.232 24.889 ( 0.000 7.189 0.583) 7.213 26.353 ( 0.000 -24.783 -6.609) 25.649 28.007 ( 0.000 1.998 9.406) 9.616 28.487 ( 0.000 -0.148 2.315) 2.320 29.055 ( 0.000 1.011 0.108) 1.016 29.383 ( 0.000 -1.626 -0.578) 1.726 29.512 ( -0.000 0.674 -1.730) 1.856 31.057 ( 0.000 -0.497 0.648) 0.817 33.954 ( 0.000 -8.572 -1.848) 8.769 34.676 ( 0.000 0.935 -0.637) 1.132 35.375 ( 0.000 7.664 4.001) 8.646 38.971 ( 0.000 -1.080 0.129) 1.088 39.303 ( 0.000 3.372 -1.170) 3.569 39.488 ( 0.000 6.585 -3.804) 7.605 41.843 ( 0.000 -2.175 -0.740) 2.297 42.084 ( 0.000 1.738 -12.207) 12.331 42.732 ( 0.000 -7.819 13.473) 15.577 ======================= Grid point 105 (41/65) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -2.112 -6.463 2.330) 7.188 1.971 ( -2.641 -0.809 1.323) 3.063 2.052 ( -3.542 -2.144 1.618) 4.445 2.367 ( -2.009 -1.681 -0.806) 2.741 2.671 ( -3.286 0.379 -0.578) 3.357 2.761 ( -0.474 -3.959 -4.003) 5.650 2.989 ( 3.655 6.292 -2.721) 7.768 3.218 ( -0.588 2.175 -6.800) 7.164 3.396 ( 0.349 -1.192 -2.194) 2.521 3.869 ( -5.856 -5.111 5.208) 9.357 3.914 ( -1.467 -5.337 3.421) 6.507 4.074 ( -5.726 -2.731 0.029) 6.344 4.184 ( 1.544 2.695 4.243) 5.258 4.452 ( 3.949 -6.398 4.471) 8.747 4.642 ( -4.666 -4.581 -4.351) 7.855 4.778 ( 3.668 -6.052 0.068) 7.077 5.213 ( -13.845 -5.068 3.069) 15.060 5.495 ( 6.546 -2.235 1.848) 7.160 6.243 ( -8.528 -5.152 -14.149) 17.305 7.382 ( -9.175 -13.001 -2.808) 16.158 8.163 ( 6.665 4.409 5.811) 9.881 9.221 ( -7.449 -0.383 1.296) 7.571 9.845 ( 13.988 -3.694 8.633) 16.847 10.508 ( -0.031 6.171 4.970) 7.923 10.795 ( -3.817 -15.218 -11.277) 19.322 11.539 ( 0.636 20.676 17.810) 27.297 12.475 ( 1.191 2.859 -17.861) 18.127 12.861 ( 4.897 3.622 -13.864) 15.143 14.216 ( 4.251 3.132 14.873) 15.782 14.633 ( 1.687 -0.934 3.718) 4.189 15.984 ( -11.590 3.686 -2.399) 12.396 16.244 ( 7.369 11.272 -6.260) 14.851 16.842 ( 0.558 -7.321 5.907) 9.423 17.522 ( -2.973 -6.346 -3.931) 8.035 18.379 ( -5.437 -3.461 -1.794) 6.691 18.717 ( 14.999 6.119 4.291) 16.758 19.690 ( 0.313 6.831 -3.025) 7.478 20.773 ( -2.016 -0.481 -3.102) 3.731 20.998 ( -0.423 1.713 -1.296) 2.190 21.266 ( 0.860 -6.027 7.830) 9.918 22.659 ( 3.868 2.151 0.831) 4.503 23.100 ( 1.544 10.756 1.125) 10.925 24.720 ( -2.197 0.078 -1.464) 2.641 24.979 ( 2.948 6.657 1.286) 7.393 26.038 ( -4.750 -19.820 -10.861) 23.094 28.061 ( -17.681 -0.660 13.613) 22.324 28.456 ( 4.714 -8.721 -5.912) 11.543 29.068 ( 0.267 0.847 0.354) 0.956 29.339 ( -4.759 1.263 0.660) 4.967 29.536 ( 4.150 2.171 -1.135) 4.819 31.099 ( 5.736 -2.794 -0.133) 6.381 33.818 ( -6.931 -4.897 -3.064) 9.023 34.712 ( 4.516 2.250 -0.317) 5.056 35.508 ( 2.489 4.435 6.218) 8.033 39.008 ( 3.185 1.205 2.465) 4.204 39.313 ( -1.387 4.403 -0.142) 4.618 39.483 ( 1.336 5.794 -4.367) 7.377 41.796 ( -5.170 -1.926 -5.236) 7.606 41.929 ( 3.819 -0.548 -8.051) 8.928 42.810 ( -2.041 -9.431 8.526) 12.876 ======================= Grid point 106 (42/65) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -3.310 -6.275 1.865) 7.335 1.819 ( -9.051 -5.490 -4.196) 11.387 2.035 ( -4.698 -3.981 0.761) 6.205 2.316 ( -4.601 -3.130 -0.619) 5.599 2.535 ( -1.086 -8.253 0.225) 8.327 2.822 ( 2.222 2.729 1.269) 3.740 2.919 ( -7.797 -7.631 -5.390) 12.169 3.163 ( 1.060 4.581 -3.784) 6.035 3.429 ( 4.670 8.586 0.034) 9.774 3.723 ( -11.275 -15.110 0.436) 18.858 3.865 ( -3.348 -8.331 1.214) 9.060 4.016 ( -2.433 0.937 1.578) 3.048 4.242 ( -1.539 -2.351 2.848) 4.001 4.458 ( -3.036 -3.357 -4.063) 6.082 4.604 ( 5.614 -0.612 5.889) 8.159 4.795 ( 3.715 -2.679 -0.538) 4.611 4.987 ( -14.618 -3.528 -3.166) 15.367 5.562 ( -2.527 -6.122 5.626) 8.690 5.950 ( -1.387 1.879 -11.961) 12.187 7.103 ( -10.003 -15.485 -3.583) 18.780 8.385 ( 9.338 8.115 4.190) 13.062 9.179 ( -3.205 0.167 1.506) 3.545 9.988 ( 5.280 -7.149 1.429) 9.001 10.486 ( -5.733 -12.555 -5.255) 14.769 10.745 ( 5.647 9.439 8.450) 13.871 11.901 ( 0.081 16.343 13.402) 21.136 12.299 ( 0.713 3.007 -11.723) 12.123 12.760 ( 6.341 1.432 -12.166) 13.794 14.338 ( -4.809 -5.132 2.696) 7.532 14.795 ( 9.435 2.692 8.112) 12.731 15.909 ( -4.722 6.692 1.343) 8.300 16.338 ( 6.772 15.543 -5.707) 17.889 16.863 ( -2.196 -7.687 5.464) 9.683 17.367 ( -3.301 -6.711 -4.878) 8.929 18.264 ( -4.351 -4.955 -1.739) 6.820 19.049 ( 15.296 11.687 5.313) 19.970 19.685 ( -0.128 4.001 -3.079) 5.050 20.696 ( -2.700 -1.342 -2.191) 3.727 21.003 ( 1.177 2.367 -0.780) 2.756 21.303 ( -1.450 -8.453 4.733) 9.796 22.756 ( 5.436 3.910 1.087) 6.784 23.236 ( 4.396 9.553 2.522) 10.814 24.673 ( -2.046 -1.225 -1.121) 2.635 25.078 ( 1.812 5.601 2.310) 6.324 25.676 ( -7.680 -14.726 -10.917) 19.875 27.936 ( -19.542 -10.828 7.674) 23.622 28.380 ( 4.154 -4.460 -3.896) 7.234 29.079 ( 0.257 0.152 0.093) 0.312 29.331 ( -1.936 3.378 1.493) 4.169 29.589 ( 2.907 2.771 -0.341) 4.031 31.093 ( 0.329 -6.970 -2.208) 7.319 33.677 ( -5.409 -1.271 -1.676) 5.804 34.797 ( 5.132 4.388 0.036) 6.752 35.655 ( 3.818 2.368 4.894) 6.643 39.135 ( 7.005 2.627 4.277) 8.617 39.324 ( -2.374 5.866 -0.329) 6.337 39.483 ( 1.918 3.859 -3.253) 5.399 41.537 ( -8.631 -8.812 -9.568) 15.611 41.964 ( 5.263 4.664 -0.631) 7.060 42.791 ( -3.753 -10.104 3.936) 11.475 ======================= Grid point 107 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -3.288 -5.696 0.000) 6.577 1.647 ( -4.328 -7.497 0.000) 8.657 1.892 ( -6.578 -11.394 0.000) 13.156 2.241 ( -4.838 -8.380 0.000) 9.677 2.324 ( -14.553 -25.206 -0.000) 29.105 2.688 ( -0.415 -0.719 0.000) 0.830 2.945 ( 4.127 7.149 0.000) 8.254 3.161 ( -0.397 -0.688 0.000) 0.794 3.501 ( -4.901 -8.489 0.000) 9.803 3.606 ( 6.383 11.056 0.000) 12.766 3.760 ( -4.958 -8.587 0.000) 9.915 4.023 ( -0.114 -0.198 0.000) 0.228 4.210 ( -2.319 -4.017 0.000) 4.638 4.381 ( -1.184 -2.051 0.000) 2.368 4.735 ( 0.950 1.646 0.000) 1.901 4.799 ( 0.679 1.176 -0.000) 1.358 4.822 ( -1.106 -1.915 0.000) 2.211 5.454 ( -7.187 -12.449 0.000) 14.375 5.974 ( 7.164 12.409 -0.000) 14.329 6.849 ( -8.783 -15.213 0.000) 17.566 8.583 ( 5.828 10.094 0.000) 11.655 9.168 ( -0.472 -0.817 0.000) 0.943 9.976 ( -1.326 -2.297 0.000) 2.652 10.282 ( -6.739 -11.672 -0.000) 13.478 10.961 ( 5.145 8.912 -0.000) 10.291 12.117 ( 4.708 8.154 0.000) 9.416 12.239 ( 1.140 1.975 -0.000) 2.281 12.724 ( 0.996 1.725 0.000) 1.992 14.223 ( -4.890 -8.470 0.000) 9.781 14.984 ( 3.572 6.186 -0.000) 7.143 15.966 ( 2.851 4.939 0.000) 5.703 16.498 ( 8.688 15.049 0.000) 17.377 16.815 ( -4.171 -7.225 0.000) 8.343 17.242 ( -3.156 -5.466 0.000) 6.311 18.163 ( -3.161 -5.475 0.000) 6.322 19.343 ( 8.555 14.818 0.000) 17.110 19.679 ( 0.677 1.172 0.000) 1.354 20.644 ( -0.908 -1.572 0.000) 1.816 21.032 ( 1.343 2.326 0.000) 2.686 21.234 ( -5.027 -8.707 0.000) 10.053 22.858 ( 3.378 5.852 0.000) 6.757 23.383 ( 4.136 7.164 0.000) 8.272 24.614 ( -2.874 -4.978 0.000) 5.748 25.141 ( -0.351 -0.607 0.000) 0.701 25.431 ( -1.854 -3.211 -0.000) 3.708 27.696 ( -9.767 -16.917 0.000) 19.535 28.381 ( 0.693 1.201 0.000) 1.387 29.079 ( -0.174 -0.301 0.000) 0.347 29.363 ( 1.408 2.438 0.000) 2.815 29.631 ( 1.271 2.201 0.000) 2.541 30.974 ( -4.923 -8.528 0.000) 9.847 33.632 ( 0.089 0.154 0.000) 0.178 34.887 ( 3.081 5.336 -0.000) 6.162 35.745 ( 1.393 2.413 0.000) 2.787 39.291 ( 3.289 5.697 -0.000) 6.578 39.337 ( 2.137 3.701 0.000) 4.274 39.498 ( 1.073 1.858 -0.000) 2.145 41.277 ( -6.884 -11.923 0.000) 13.768 42.074 ( 5.046 8.741 -0.000) 10.093 42.687 ( -5.880 -10.185 0.000) 11.760 ======================= Grid point 114 (44/65) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -0.000 -7.385 0.971) 7.449 1.992 ( 0.000 -1.636 -3.118) 3.522 2.050 ( -0.000 -4.168 -1.187) 4.333 2.372 ( -0.000 0.469 3.424) 3.456 2.544 ( -0.000 -16.313 -10.151) 19.214 2.802 ( 0.000 9.409 4.405) 10.389 3.033 ( 0.000 10.965 0.609) 10.982 3.119 ( 0.000 -1.050 -7.436) 7.509 3.330 ( 0.000 -1.600 -4.048) 4.352 3.899 ( -0.000 -8.231 1.461) 8.360 3.926 ( -0.000 -9.989 3.564) 10.606 4.091 ( -0.000 -2.291 -2.802) 3.619 4.209 ( -0.000 -0.955 -0.345) 1.016 4.474 ( -0.000 -6.771 8.989) 11.254 4.600 ( 0.000 -3.546 -5.755) 6.760 4.664 ( -0.000 -4.470 -0.900) 4.560 5.359 ( -0.000 -8.401 0.286) 8.405 5.377 ( 0.000 1.258 -1.590) 2.028 6.049 ( 0.000 -6.745 -12.618) 14.308 7.251 ( -0.000 -16.666 -6.352) 17.835 8.268 ( 0.000 6.678 8.412) 10.741 9.236 ( 0.000 -0.249 -3.461) 3.470 9.869 ( -0.000 -8.037 10.299) 13.064 10.563 ( -0.000 -16.858 -7.003) 18.254 10.673 ( 0.000 12.410 8.376) 14.973 11.902 ( 0.000 20.299 9.751) 22.520 12.256 ( 0.000 2.965 -13.332) 13.657 12.714 ( 0.000 4.641 -6.233) 7.771 14.434 ( -0.000 6.086 12.056) 13.505 14.605 ( -0.000 -7.745 0.227) 7.749 16.050 ( -0.000 -2.700 0.558) 2.757 16.210 ( 0.000 24.976 -8.392) 26.348 16.910 ( -0.000 -4.393 8.805) 9.840 17.392 ( -0.000 -10.851 -7.288) 13.071 18.361 ( -0.000 -4.465 -2.246) 4.999 18.799 ( 0.000 12.772 10.651) 16.630 19.691 ( 0.000 5.143 -2.812) 5.862 20.744 ( 0.000 -0.984 -2.397) 2.591 20.966 ( 0.000 -0.250 -2.885) 2.896 21.329 ( -0.000 -6.458 7.115) 9.609 22.676 ( 0.000 3.339 2.163) 3.979 23.185 ( 0.000 10.497 1.494) 10.603 24.696 ( 0.000 -0.550 -2.895) 2.946 25.037 ( 0.000 5.428 2.005) 5.787 25.796 ( -0.000 -17.130 -8.638) 19.185 28.151 ( -0.000 -19.073 -15.382) 24.503 28.377 ( -0.000 2.487 12.253) 12.503 29.074 ( 0.000 0.315 0.046) 0.318 29.420 ( 0.000 2.346 2.902) 3.732 29.491 ( 0.000 4.369 -2.649) 5.109 31.077 ( -0.000 -3.084 3.813) 4.904 33.796 ( 0.000 -0.667 -3.309) 3.376 34.701 ( 0.000 2.660 0.800) 2.778 35.594 ( -0.000 1.475 4.899) 5.117 39.036 ( -0.000 2.050 2.795) 3.466 39.367 ( 0.000 4.129 1.976) 4.578 39.447 ( 0.000 6.311 -5.640) 8.464 41.669 ( 0.000 -8.858 -12.085) 14.984 41.870 ( 0.000 3.443 1.948) 3.956 42.840 ( -0.000 -10.712 4.339) 11.557 ======================= Grid point 115 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -0.617 -8.931 -1.492) 9.076 1.814 ( -8.244 -6.013 -6.186) 11.933 2.024 ( 1.273 -5.794 -2.250) 6.344 2.245 ( -3.377 -13.988 -6.855) 15.939 2.484 ( 3.448 -1.904 2.936) 4.913 2.880 ( -9.270 -4.259 -1.314) 10.286 2.946 ( -3.965 3.140 0.491) 5.082 3.136 ( 2.174 4.013 -0.993) 4.671 3.329 ( 9.757 2.548 -4.462) 11.027 3.763 ( -10.528 -14.672 -1.284) 18.105 3.849 ( -1.921 -9.309 0.758) 9.536 4.001 ( 0.772 -1.317 -6.174) 6.360 4.187 ( 4.843 -8.139 -3.079) 9.959 4.456 ( -4.553 -1.529 -0.499) 4.829 4.590 ( 6.542 -6.601 2.043) 9.516 4.692 ( 3.464 -1.083 1.648) 3.986 5.058 ( -14.737 -5.260 -9.112) 18.107 5.451 ( 11.326 -8.117 -8.154) 16.144 5.934 ( -3.540 5.987 4.342) 8.199 7.042 ( -4.862 -14.188 -1.550) 15.077 8.462 ( 2.712 9.991 7.174) 12.595 9.181 ( -0.139 0.685 -3.892) 3.955 9.948 ( 2.037 -8.102 6.711) 10.715 10.377 ( -1.501 -15.965 -1.190) 16.080 10.883 ( 1.503 14.591 4.309) 15.288 12.015 ( 2.081 10.443 -10.551) 14.990 12.164 ( 2.851 -0.121 -3.610) 4.602 12.796 ( -3.406 9.789 12.779) 16.454 14.412 ( -10.141 -6.050 -0.089) 11.809 14.722 ( 13.919 -0.058 1.227) 13.974 16.050 ( -6.394 7.937 2.793) 10.568 16.312 ( 6.659 21.279 -6.332) 23.178 16.966 ( -7.160 -4.252 6.061) 10.300 17.226 ( 3.778 -11.311 -4.427) 12.721 18.279 ( -4.555 -3.930 -0.323) 6.025 19.117 ( 7.399 15.351 10.747) 20.147 19.685 ( -0.611 4.013 -1.821) 4.448 20.690 ( -2.196 -1.636 -1.593) 3.168 20.945 ( 3.815 -0.419 -2.708) 4.697 21.347 ( -3.117 -7.664 4.690) 9.511 22.763 ( 3.186 4.876 3.074) 6.586 23.288 ( 2.197 9.643 0.826) 9.925 24.648 ( -0.030 -1.426 -2.694) 3.048 25.069 ( 2.509 -1.257 -3.288) 4.323 25.588 ( -5.774 -10.753 0.445) 12.213 27.746 ( 1.840 -24.508 -19.760) 31.536 28.512 ( -6.068 5.029 9.060) 12.009 29.075 ( 0.274 -0.291 -0.034) 0.401 29.413 ( -5.033 5.063 -0.643) 7.168 29.556 ( 5.122 3.440 -0.040) 6.170 31.104 ( -3.852 -4.891 5.620) 8.387 33.731 ( -5.410 3.371 -1.663) 6.588 34.776 ( 4.710 4.384 1.604) 6.631 35.661 ( 3.111 -0.888 1.552) 3.588 39.122 ( 5.260 2.333 2.658) 6.338 39.382 ( -2.631 5.900 -3.549) 7.370 39.454 ( 2.293 3.353 0.493) 4.092 41.422 ( -3.989 -14.220 -6.106) 15.981 41.960 ( 3.371 6.013 2.484) 7.327 42.785 ( -2.061 -10.996 0.897) 11.224 ======================= Grid point 123 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -0.000 -14.056 -4.892) 14.883 1.724 ( 0.000 -7.185 -9.272) 11.730 1.898 ( -0.000 -8.898 -3.035) 9.401 2.061 ( -0.000 -17.447 -4.540) 18.028 2.514 ( -0.000 0.235 1.675) 1.691 2.875 ( -0.000 -13.297 -2.871) 13.604 2.995 ( 0.000 2.255 -1.101) 2.510 3.158 ( -0.000 0.410 3.543) 3.566 3.191 ( 0.000 -0.325 -4.871) 4.882 3.623 ( 0.000 -11.899 -15.079) 19.208 3.781 ( -0.000 -9.926 -0.966) 9.973 3.885 ( -0.000 -3.547 -3.575) 5.036 4.009 ( -0.000 -15.934 -2.248) 16.092 4.438 ( 0.000 -4.602 -12.601) 13.415 4.511 ( -0.000 -3.338 3.079) 4.541 4.647 ( -0.000 -11.408 -0.437) 11.416 5.044 ( 0.000 1.620 -5.074) 5.327 5.129 ( 0.000 -4.145 -10.473) 11.264 6.184 ( 0.000 13.123 15.669) 20.438 7.005 ( -0.000 -7.108 2.679) 7.596 8.624 ( 0.000 10.586 6.681) 12.517 9.119 ( 0.000 1.511 -5.322) 5.532 9.985 ( -0.000 -7.555 7.735) 10.812 10.283 ( -0.000 -16.006 3.199) 16.322 11.004 ( 0.000 18.184 -3.463) 18.511 11.832 ( 0.000 4.588 -18.085) 18.658 12.148 ( -0.000 -5.471 6.600) 8.573 13.155 ( -0.000 12.854 19.574) 23.417 14.458 ( -0.000 -9.640 -0.125) 9.640 14.553 ( 0.000 0.440 -6.175) 6.191 16.261 ( 0.000 24.476 -14.053) 28.223 16.268 ( 0.000 8.857 8.079) 11.988 16.990 ( -0.000 -15.488 -3.834) 15.956 17.159 ( -0.000 0.785 9.234) 9.267 18.288 ( -0.000 -2.069 0.288) 2.089 19.359 ( 0.000 15.417 12.396) 19.782 19.702 ( 0.000 4.443 -0.466) 4.467 20.674 ( -0.000 -2.210 -1.038) 2.442 20.873 ( 0.000 -0.396 -2.358) 2.391 21.375 ( -0.000 -8.011 3.622) 8.791 22.835 ( 0.000 6.157 4.710) 7.752 23.341 ( 0.000 9.682 -1.254) 9.763 24.590 ( 0.000 -1.367 -3.594) 3.845 24.927 ( -0.000 -10.705 -6.720) 12.639 25.656 ( -0.000 -6.277 11.204) 12.843 27.213 ( -0.000 -27.955 -25.163) 37.612 28.692 ( 0.000 8.019 4.571) 9.231 29.068 ( -0.000 -0.707 -0.065) 0.710 29.453 ( 0.000 7.492 -6.961) 10.226 29.558 ( 0.000 2.967 3.342) 4.469 31.213 ( -0.000 -4.238 8.468) 9.469 33.793 ( 0.000 8.497 -0.969) 8.552 34.805 ( 0.000 4.617 2.753) 5.375 35.621 ( -0.000 -3.789 -1.618) 4.120 39.132 ( 0.000 1.753 1.876) 2.567 39.353 ( 0.000 5.240 -6.806) 8.590 39.500 ( -0.000 2.037 3.425) 3.984 41.285 ( -0.000 -19.986 1.978) 20.083 42.031 ( 0.000 6.689 3.707) 7.648 42.715 ( -0.000 -10.621 -1.602) 10.741 ======================= Grid point 152 (47/65) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -0.000 0.000 3.968) 3.968 1.880 ( -0.000 0.000 7.599) 7.599 1.880 ( -0.000 0.000 7.599) 7.599 2.780 ( 0.000 -0.000 -4.660) 4.660 2.964 ( -0.000 -0.000 9.226) 9.226 2.964 ( -0.000 -0.000 9.226) 9.226 3.223 ( 0.000 0.000 -4.536) 4.536 3.223 ( 0.000 0.000 -4.536) 4.536 3.301 ( -0.000 0.000 0.925) 0.925 3.301 ( -0.000 0.000 0.925) 0.925 3.549 ( -0.000 0.000 14.772) 14.772 3.886 ( -0.000 0.000 15.936) 15.936 4.207 ( 0.000 -0.000 -3.098) 3.098 4.594 ( -0.000 0.000 7.753) 7.753 4.594 ( -0.000 0.000 7.753) 7.753 4.633 ( -0.000 0.000 3.843) 3.843 5.308 ( -0.000 -0.000 3.640) 3.640 5.308 ( 0.000 -0.000 3.640) 3.640 6.682 ( -0.000 0.000 17.008) 17.008 6.682 ( -0.000 0.000 17.008) 17.008 7.986 ( 0.000 -0.000 -27.775) 27.775 9.556 ( 0.000 0.000 -5.674) 5.674 9.556 ( 0.000 0.000 -5.674) 5.674 9.643 ( -0.000 0.000 13.766) 13.766 10.891 ( 0.000 -0.000 -12.258) 12.258 12.536 ( 0.000 -0.000 -22.452) 22.452 12.610 ( -0.000 0.000 16.270) 16.270 12.610 ( -0.000 0.000 16.270) 16.270 14.393 ( 0.000 -0.000 -8.447) 8.447 14.393 ( 0.000 -0.000 -8.447) 8.447 16.160 ( 0.000 -0.000 -8.559) 8.559 16.160 ( 0.000 -0.000 -8.559) 8.559 17.230 ( -0.000 0.000 15.819) 15.819 17.326 ( 0.000 -0.000 -0.919) 0.919 18.619 ( -0.000 0.000 12.954) 12.954 19.251 ( 0.000 -0.000 -15.911) 15.911 19.251 ( 0.000 -0.000 -15.911) 15.911 20.887 ( 0.000 -0.000 0.281) 0.281 20.887 ( 0.000 0.000 0.281) 0.281 20.900 ( -0.000 0.000 6.831) 6.831 22.837 ( 0.000 0.000 -6.381) 6.381 22.837 ( 0.000 0.000 -6.381) 6.381 24.704 ( -0.000 0.000 2.314) 2.314 24.704 ( 0.000 0.000 2.314) 2.314 27.153 ( -0.000 0.000 26.934) 26.934 27.153 ( -0.000 0.000 26.934) 26.934 28.358 ( 0.000 -0.000 -25.876) 25.876 29.023 ( 0.000 -0.000 -0.289) 0.289 29.563 ( 0.000 -0.000 -2.054) 2.054 29.563 ( 0.000 -0.000 -2.054) 2.054 31.104 ( 0.000 -0.000 -4.859) 4.859 34.468 ( -0.000 0.000 3.587) 3.587 34.803 ( 0.000 0.000 -4.156) 4.156 34.803 ( 0.000 -0.000 -4.156) 4.156 39.266 ( -0.000 0.000 -0.679) 0.679 39.266 ( -0.000 -0.000 -0.679) 0.679 39.344 ( 0.000 -0.000 -4.381) 4.381 41.895 ( -0.000 0.000 31.637) 31.637 42.181 ( 0.000 -0.000 -4.311) 4.311 42.181 ( 0.000 -0.000 -4.311) 4.311 ======================= Grid point 153 (48/65) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -4.388 -2.534 3.855) 6.367 1.904 ( -5.126 -2.959 6.650) 8.902 2.079 ( 6.231 3.597 5.832) 9.261 2.647 ( -3.229 -1.864 -7.483) 8.361 2.790 ( -9.938 -5.738 -10.589) 15.614 3.048 ( -6.665 -3.848 -5.224) 9.302 3.048 ( -1.356 -0.783 7.033) 7.205 3.285 ( 9.515 5.494 -7.585) 13.351 3.347 ( -0.281 -0.162 4.531) 4.543 3.503 ( 3.839 2.216 13.027) 13.760 3.709 ( -1.326 -0.765 9.043) 9.171 4.011 ( -1.112 -0.642 3.827) 4.037 4.174 ( -0.563 -0.325 -0.541) 0.846 4.622 ( -5.220 -3.014 8.228) 10.199 4.687 ( 0.810 0.468 3.960) 4.069 4.811 ( 0.365 0.211 12.693) 12.700 5.226 ( -7.357 -4.248 -0.719) 8.526 5.393 ( 1.002 0.579 1.218) 1.680 6.896 ( -11.601 -6.698 13.107) 18.741 6.957 ( -2.408 -1.390 28.073) 28.210 7.744 ( 16.857 9.733 -19.577) 27.607 9.304 ( -12.612 -7.282 -4.212) 15.160 9.623 ( 9.866 5.696 -2.024) 11.571 9.970 ( 12.341 7.125 13.759) 19.808 10.729 ( -2.006 -1.158 -8.545) 8.853 12.146 ( -9.348 -5.397 -21.310) 23.888 12.775 ( -1.916 -1.106 8.533) 8.815 12.866 ( 7.214 4.165 10.905) 13.723 14.242 ( 2.952 1.704 -15.652) 16.019 14.265 ( 0.137 0.079 -6.708) 6.709 16.064 ( -1.211 -0.699 0.647) 1.541 16.147 ( 4.004 2.312 -4.995) 6.807 17.205 ( -7.918 -4.571 -4.971) 10.407 17.439 ( 0.007 0.004 12.605) 12.605 18.631 ( -13.967 -8.064 4.771) 16.819 19.117 ( 10.697 6.176 -4.676) 13.207 19.158 ( 8.358 4.826 -15.564) 18.313 20.864 ( -1.096 -0.633 -0.452) 1.344 20.913 ( -0.825 -0.476 2.026) 2.239 21.019 ( 2.888 1.667 6.251) 7.085 22.739 ( 1.008 0.582 -4.198) 4.357 22.816 ( 4.264 2.462 -6.438) 8.105 24.689 ( -2.844 -1.642 1.071) 3.455 24.795 ( 6.043 3.489 1.035) 7.054 27.193 ( -20.584 -11.884 27.627) 36.444 27.632 ( -5.233 -3.021 1.985) 6.360 28.084 ( 12.223 7.057 -7.638) 16.048 29.026 ( 0.816 0.471 -0.210) 0.965 29.495 ( -3.107 -1.794 -1.877) 4.049 29.565 ( 1.522 0.879 -1.720) 2.459 31.061 ( 1.404 0.811 -0.990) 1.900 34.285 ( -19.343 -11.168 3.852) 22.665 34.774 ( 1.994 1.151 -4.208) 4.797 34.967 ( 17.679 10.207 -2.575) 20.576 39.176 ( -2.925 -1.689 -2.629) 4.280 39.270 ( -0.046 -0.027 -3.909) 3.909 39.358 ( 6.178 3.567 -1.846) 7.369 42.063 ( -3.260 -1.882 -1.125) 3.929 42.158 ( 1.859 1.073 -5.395) 5.806 42.312 ( -0.215 -0.124 23.998) 23.999 ======================= Grid point 154 (49/65) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -6.132 -3.540 3.578) 7.933 1.887 ( -7.198 -4.156 5.005) 9.702 2.198 ( 0.316 0.182 1.714) 1.753 2.494 ( -7.845 -4.529 -8.878) 12.683 2.520 ( 0.443 0.256 -6.049) 6.071 2.888 ( -3.523 -2.034 -4.094) 5.771 3.113 ( 1.945 1.123 1.084) 2.494 3.272 ( 4.646 2.683 -10.937) 12.182 3.410 ( -5.078 -2.932 10.474) 12.003 3.685 ( -0.103 -0.059 5.723) 5.724 3.773 ( -3.615 -2.087 8.362) 9.346 4.036 ( 0.358 0.207 2.779) 2.810 4.169 ( -1.480 -0.854 1.377) 2.195 4.656 ( -3.111 -1.796 6.253) 7.212 4.729 ( 0.424 0.245 -0.178) 0.521 4.925 ( -8.284 -4.783 12.788) 15.970 5.074 ( -9.800 -5.658 1.273) 11.388 5.361 ( -9.185 -5.303 2.423) 10.879 6.701 ( -10.765 -6.215 -7.495) 14.515 7.234 ( -9.781 -5.647 21.920) 24.659 7.956 ( 19.921 11.502 -0.663) 23.013 9.073 ( -8.336 -4.813 -2.268) 9.889 9.827 ( 14.017 8.093 2.936) 16.450 10.404 ( 13.239 7.643 16.546) 22.527 10.582 ( -3.573 -2.063 -6.027) 7.303 11.663 ( -12.820 -7.402 -19.609) 24.569 12.774 ( -3.298 -1.904 -2.384) 4.493 13.117 ( 13.115 7.572 -1.049) 15.180 14.164 ( 8.907 5.143 -5.968) 11.892 14.230 ( 1.703 0.983 -0.315) 1.991 16.016 ( -7.175 -4.142 -1.568) 8.432 16.153 ( 3.122 1.802 -2.451) 4.359 17.035 ( -3.764 -2.173 -1.192) 4.507 17.540 ( -4.899 -2.828 6.411) 8.550 18.471 ( -6.452 -3.725 -1.077) 7.528 19.117 ( 11.840 6.836 -13.282) 19.060 19.298 ( 9.404 5.430 3.246) 11.334 20.843 ( -0.607 -0.350 -0.455) 0.835 20.896 ( -3.250 -1.877 0.216) 3.759 21.170 ( 3.494 2.017 7.473) 8.492 22.750 ( 5.404 3.120 -1.719) 6.473 22.801 ( 4.530 2.616 -6.042) 7.992 24.647 ( -3.471 -2.004 0.658) 4.062 24.918 ( 8.341 4.816 -1.079) 9.691 27.182 ( -19.083 -11.018 -20.502) 30.098 27.239 ( -21.075 -12.168 27.509) 36.728 28.399 ( 10.621 6.132 9.629) 15.593 29.042 ( 1.194 0.690 -0.103) 1.383 29.395 ( -5.388 -3.111 -2.581) 6.735 29.565 ( 1.454 0.840 -1.768) 2.439 31.156 ( 8.545 4.933 2.494) 10.177 34.033 ( -16.923 -9.770 3.044) 19.776 34.755 ( 2.668 1.540 -3.848) 4.930 35.205 ( 13.500 7.794 -0.534) 15.597 39.105 ( -0.558 -0.322 -2.958) 3.027 39.217 ( 0.251 0.145 -3.718) 3.729 39.429 ( 6.045 3.490 -2.636) 7.461 41.991 ( -1.556 -0.899 -4.044) 4.425 42.100 ( 1.062 0.613 -5.880) 6.007 42.584 ( -4.382 -2.530 20.088) 20.715 ======================= Grid point 155 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -8.193 -4.730 3.233) 9.998 1.811 ( -8.830 -5.098 3.878) 10.908 2.137 ( -4.924 -2.843 -2.452) 6.192 2.294 ( -7.927 -4.577 -2.435) 9.472 2.504 ( 4.173 2.410 -2.362) 5.367 2.852 ( 2.084 1.203 0.332) 2.429 3.094 ( 2.572 1.485 -11.444) 11.823 3.197 ( 1.694 0.978 -3.364) 3.892 3.468 ( -9.924 -5.729 15.536) 19.305 3.637 ( -5.579 -3.221 -3.314) 7.245 3.855 ( -3.775 -2.179 9.344) 10.311 4.104 ( 1.278 0.738 3.965) 4.231 4.129 ( -6.085 -3.513 0.824) 7.075 4.678 ( -2.246 -1.297 -3.676) 4.499 4.682 ( -2.701 -1.559 2.200) 3.817 4.902 ( -16.772 -9.683 13.782) 23.770 5.004 ( -5.668 -3.272 7.091) 9.650 5.128 ( -20.023 -11.560 0.570) 23.127 6.441 ( -1.343 -0.775 -14.319) 14.403 7.241 ( -13.735 -7.930 9.592) 18.535 8.265 ( 16.185 9.345 0.996) 18.716 8.992 ( -2.070 -1.195 2.304) 3.320 10.135 ( 13.643 7.877 4.973) 16.520 10.456 ( -2.208 -1.275 -2.617) 3.654 10.751 ( -1.131 -0.653 9.509) 9.599 11.300 ( -1.534 -0.886 -6.016) 6.272 12.618 ( -3.675 -2.122 -10.905) 11.702 13.228 ( 14.482 8.361 -14.854) 22.367 14.303 ( 2.090 1.207 5.573) 6.073 14.377 ( 11.813 6.820 7.533) 15.582 15.804 ( -8.916 -5.148 -4.075) 11.073 16.183 ( 3.674 2.121 -1.383) 4.462 17.071 ( 4.796 2.769 2.339) 6.012 17.448 ( -10.982 -6.341 -0.176) 12.682 18.388 ( -2.796 -1.614 -0.825) 3.332 19.177 ( 15.138 8.740 -10.722) 20.507 19.482 ( 7.536 4.351 2.747) 9.125 20.819 ( -4.584 -2.647 -1.443) 5.486 20.835 ( -0.214 -0.124 0.374) 0.449 21.331 ( 2.663 1.538 7.580) 8.180 22.799 ( 4.959 2.863 -5.366) 7.848 22.872 ( 9.592 5.538 1.665) 11.200 24.602 ( -3.338 -1.927 1.171) 4.029 25.013 ( 6.511 3.759 -3.886) 8.463 26.570 ( -21.006 -12.128 -17.937) 30.167 27.262 ( -22.338 -12.897 26.749) 37.160 28.617 ( 3.628 2.094 4.845) 6.405 29.059 ( 0.965 0.557 -0.002) 1.115 29.272 ( -4.722 -2.726 -0.925) 5.531 29.564 ( 1.782 1.029 -2.181) 2.999 31.347 ( 9.159 5.288 0.380) 10.582 33.822 ( -11.243 -6.491 0.800) 13.007 34.756 ( 3.512 2.028 -3.297) 5.227 35.400 ( 8.243 4.759 3.209) 10.044 39.092 ( 2.254 1.301 -0.264) 2.616 39.175 ( 0.445 0.257 -3.133) 3.175 39.479 ( 5.137 2.966 -3.334) 6.804 41.871 ( -4.449 -2.569 -7.113) 8.775 42.040 ( 1.779 1.027 -5.617) 5.981 42.736 ( -6.092 -3.517 14.304) 15.941 ======================= Grid point 156 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -10.556 -6.095 3.348) 12.641 1.734 ( -8.218 -4.745 6.090) 11.275 2.007 ( -7.385 -4.263 -1.059) 8.592 2.174 ( -8.007 -4.623 4.071) 10.102 2.539 ( 2.277 1.315 -2.394) 3.556 2.926 ( 2.521 1.455 2.769) 4.017 2.982 ( 1.905 1.100 -6.146) 6.528 3.191 ( 2.467 1.424 -3.986) 4.899 3.399 ( -14.609 -8.434 -7.673) 18.532 3.531 ( -11.029 -6.368 18.849) 22.748 3.872 ( -6.312 -3.644 4.397) 8.512 3.998 ( -9.125 -5.268 -0.368) 10.543 4.156 ( -3.155 -1.822 2.613) 4.484 4.481 ( -23.042 -13.303 6.963) 27.502 4.595 ( -2.149 -1.241 -3.016) 3.906 4.806 ( -11.645 -6.723 3.949) 14.014 4.952 ( -3.854 -2.225 7.111) 8.389 5.049 ( -3.429 -1.980 8.976) 9.810 6.265 ( 6.170 3.562 -16.458) 17.934 7.129 ( -8.787 -5.073 1.970) 10.336 8.500 ( 13.060 7.540 -2.174) 15.236 9.035 ( 0.458 0.265 4.565) 4.596 10.179 ( -4.486 -2.590 -5.726) 7.721 10.577 ( -13.943 -8.050 -5.257) 16.937 10.641 ( 15.253 8.806 8.746) 19.665 11.496 ( 7.613 4.396 15.261) 17.612 12.376 ( -4.173 -2.409 -13.338) 14.181 13.218 ( 13.502 7.795 -18.682) 24.333 14.432 ( 1.655 0.955 7.805) 8.036 14.562 ( -2.562 -1.479 3.242) 4.389 15.809 ( 11.033 6.370 6.586) 14.341 16.231 ( 5.409 3.123 -2.718) 6.812 17.176 ( 5.445 3.143 -1.564) 6.479 17.215 ( -13.954 -8.056 -1.955) 16.231 18.336 ( -2.863 -1.653 -0.324) 3.322 19.284 ( 15.233 8.795 -10.729) 20.603 19.616 ( 5.851 3.378 0.700) 6.792 20.725 ( -4.015 -2.318 -1.076) 4.760 20.847 ( -0.069 -0.040 1.589) 1.591 21.437 ( -0.413 -0.238 3.361) 3.394 22.813 ( 5.323 3.073 -4.788) 7.791 23.103 ( 12.356 7.134 4.581) 14.985 24.578 ( -2.424 -1.399 2.329) 3.641 24.999 ( -2.228 -1.286 -2.587) 3.648 26.036 ( -15.363 -8.870 -15.069) 23.276 27.252 ( -23.620 -13.637 25.817) 37.554 28.670 ( 1.303 0.752 -1.156) 1.897 29.070 ( 0.244 0.141 0.076) 0.292 29.278 ( 1.816 1.049 5.765) 6.135 29.562 ( 2.207 1.274 -2.836) 3.813 31.382 ( -0.197 -0.114 -6.795) 6.799 33.723 ( -1.052 -0.608 0.462) 1.300 34.777 ( 4.078 2.355 -2.848) 5.503 35.560 ( 3.414 1.971 5.223) 6.544 39.145 ( 0.730 0.422 -2.518) 2.656 39.181 ( 4.881 2.818 4.539) 7.236 39.504 ( 3.618 2.089 -3.494) 5.446 41.627 ( -11.387 -6.575 -9.223) 16.061 42.011 ( 3.693 2.132 -4.773) 6.400 42.784 ( -6.983 -4.032 7.630) 11.101 ======================= Grid point 161 (52/65) ======================= q-point: ( 0.38 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.796 ( -0.000 -6.834 3.848) 7.843 2.041 ( -0.000 -0.051 5.193) 5.193 2.132 ( -0.000 2.430 5.479) 5.994 2.430 ( -0.000 -13.023 -9.948) 16.388 2.764 ( 0.000 6.461 -12.504) 14.075 2.961 ( 0.000 10.582 -10.401) 14.837 2.962 ( -0.000 -8.758 -5.932) 10.578 3.193 ( 0.000 7.543 -5.638) 9.417 3.511 ( -0.000 -7.730 15.315) 17.155 3.668 ( -0.000 4.037 9.858) 10.652 3.816 ( -0.000 -1.247 5.053) 5.205 4.027 ( -0.000 -0.074 0.151) 0.168 4.182 ( -0.000 -0.705 1.834) 1.965 4.666 ( -0.000 -8.730 3.809) 9.524 4.747 ( -0.000 0.343 1.930) 1.960 5.058 ( -0.000 -1.078 18.220) 18.252 5.220 ( -0.000 -10.819 1.139) 10.879 5.451 ( 0.000 4.105 4.129) 5.822 6.948 ( -0.000 -17.996 -8.211) 19.781 7.385 ( -0.000 0.698 22.337) 22.348 7.597 ( 0.000 18.298 8.920) 20.357 9.380 ( -0.000 -2.031 -0.494) 2.091 9.462 ( -0.000 -5.117 0.317) 5.127 10.200 ( 0.000 19.490 14.502) 24.294 10.630 ( 0.000 -2.821 -5.531) 6.209 11.859 ( 0.000 -10.272 -20.010) 22.492 12.861 ( 0.000 0.670 -3.929) 3.986 12.878 ( 0.000 4.863 -2.549) 5.490 14.011 ( -0.000 -6.531 -6.442) 9.174 14.237 ( 0.000 11.471 -3.763) 12.073 16.102 ( -0.000 0.268 3.882) 3.892 16.117 ( 0.000 2.362 -1.345) 2.718 17.121 ( -0.000 -7.866 -6.290) 10.072 17.604 ( -0.000 -0.806 10.038) 10.070 18.684 ( 0.000 -6.610 -13.630) 15.148 18.751 ( -0.000 -9.493 -2.028) 9.707 19.233 ( 0.000 20.460 0.582) 20.468 20.861 ( -0.000 -1.932 -0.209) 1.944 20.945 ( 0.000 3.271 0.270) 3.282 21.106 ( -0.000 -0.474 7.958) 7.972 22.658 ( 0.000 -1.721 -3.298) 3.720 22.766 ( 0.000 7.874 -4.867) 9.257 24.738 ( 0.000 1.984 0.273) 2.002 24.763 ( 0.000 1.055 0.149) 1.065 27.292 ( -0.000 -32.997 -1.439) 33.028 27.826 ( 0.000 5.328 1.253) 5.474 28.096 ( 0.000 15.318 18.332) 23.889 29.024 ( 0.000 0.945 -0.143) 0.956 29.478 ( -0.000 -2.875 -1.372) 3.185 29.535 ( 0.000 0.751 -1.941) 2.081 31.032 ( 0.000 1.290 -1.270) 1.810 34.365 ( -0.000 -19.057 2.683) 19.245 34.686 ( 0.000 -0.348 -2.537) 2.561 34.958 ( 0.000 18.948 0.123) 18.948 39.109 ( -0.000 -6.410 -3.155) 7.145 39.249 ( 0.000 2.207 -3.421) 4.072 39.315 ( 0.000 8.286 -3.606) 9.037 41.993 ( -0.000 -4.633 -3.774) 5.975 42.102 ( 0.000 4.385 -5.880) 7.335 42.645 ( -0.000 -2.818 21.587) 21.770 ======================= Grid point 163 (53/65) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( -2.539 -7.552 3.617) 8.750 2.039 ( -7.870 -1.263 3.173) 8.579 2.156 ( 2.466 -9.450 -1.774) 9.927 2.328 ( 2.381 0.863 -1.034) 2.735 2.585 ( -7.981 11.688 -10.472) 17.606 2.825 ( -0.109 -6.377 -3.470) 7.261 2.943 ( 7.943 8.627 -12.130) 16.872 3.166 ( 0.621 6.448 -6.670) 9.298 3.623 ( -2.555 -9.856 10.954) 14.955 3.772 ( -4.481 1.760 4.711) 6.736 3.879 ( 1.395 0.647 5.974) 6.169 4.053 ( 1.213 -0.429 2.389) 2.713 4.207 ( -1.023 -1.719 3.090) 3.680 4.649 ( 1.263 -8.647 1.854) 8.933 4.745 ( -1.236 -0.376 -0.733) 1.485 5.123 ( -4.053 -15.466 4.349) 16.569 5.232 ( -9.142 -4.115 15.168) 18.182 5.505 ( -4.477 0.520 3.876) 5.944 6.594 ( -8.268 -6.984 -15.827) 19.174 7.598 ( -7.947 -8.139 15.797) 19.467 7.918 ( 7.183 8.896 9.789) 15.052 9.197 ( -15.900 -2.065 3.132) 16.337 9.699 ( 20.947 0.985 5.860) 21.773 10.532 ( -2.065 -3.491 -3.278) 5.215 10.614 ( 6.663 20.305 16.444) 26.965 11.462 ( -6.986 -11.609 -17.146) 21.853 12.684 ( -1.559 0.190 -15.391) 15.471 12.881 ( 10.439 7.875 -15.082) 19.961 14.038 ( 8.124 -3.299 7.388) 11.466 14.324 ( -0.097 13.897 3.027) 14.223 16.057 ( -6.909 -4.374 -2.297) 8.494 16.150 ( -0.367 2.006 1.212) 2.372 16.996 ( 0.632 -5.364 -2.132) 5.807 17.666 ( -5.116 -4.010 4.720) 8.033 18.458 ( -3.991 -1.562 -5.652) 7.093 18.753 ( 15.109 -2.613 -8.587) 17.574 19.393 ( 1.107 13.095 3.086) 13.499 20.839 ( -0.434 -2.209 -0.365) 2.281 20.941 ( -3.631 2.226 -0.467) 4.284 21.239 ( 3.422 -0.080 7.780) 8.500 22.642 ( 4.418 -0.581 -1.916) 4.850 22.776 ( 0.972 10.139 -3.222) 10.683 24.701 ( -4.543 0.784 0.268) 4.618 24.835 ( 6.628 3.223 -1.223) 7.471 26.916 ( -6.624 -25.316 -13.570) 29.477 27.837 ( -19.736 -0.396 18.117) 26.793 28.460 ( 8.289 5.948 9.496) 13.938 29.035 ( 0.700 1.062 -0.056) 1.273 29.403 ( -4.712 -3.339 -1.932) 6.090 29.524 ( 1.858 0.601 -2.130) 2.890 31.085 ( 8.114 3.380 -0.384) 8.798 34.164 ( -12.484 -15.473 0.673) 19.893 34.682 ( 2.895 0.849 -2.265) 3.773 35.165 ( 8.052 13.396 3.598) 16.039 39.039 ( 1.419 -3.810 -1.962) 4.515 39.206 ( -2.280 4.089 -3.027) 5.575 39.348 ( 4.550 6.930 -4.544) 9.454 41.918 ( -0.163 -3.836 -3.159) 4.972 42.034 ( -0.571 2.361 -6.583) 7.017 42.856 ( -2.871 -4.918 15.223) 16.254 ======================= Grid point 164 (54/65) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -4.713 -7.975 3.468) 9.891 1.953 ( -8.501 -1.986 1.595) 8.874 2.115 ( -0.064 -5.524 1.275) 5.670 2.306 ( -4.119 -1.212 -0.649) 4.343 2.497 ( -1.469 11.490 -5.502) 12.824 2.805 ( 4.880 -2.701 -0.343) 5.588 2.926 ( 5.439 7.799 -8.946) 13.055 3.123 ( 1.020 5.441 -6.231) 8.335 3.585 ( -3.660 -11.396 0.528) 11.981 3.804 ( -7.900 0.280 10.459) 13.111 3.967 ( -1.689 -2.307 5.363) 6.078 4.108 ( 2.890 0.243 1.624) 3.324 4.191 ( -4.582 -4.158 2.175) 6.559 4.622 ( 0.082 -4.774 -0.808) 4.843 4.706 ( -0.949 -2.888 -0.154) 3.044 5.029 ( -3.468 -19.075 6.065) 20.314 5.184 ( -15.853 -8.786 5.396) 18.911 5.466 ( -13.726 3.354 6.993) 15.766 6.253 ( -6.366 -5.158 -13.472) 15.768 7.491 ( -18.089 -12.965 6.113) 23.079 8.168 ( 11.635 5.646 2.541) 13.180 9.108 ( -8.013 0.563 5.382) 9.669 10.057 ( 16.164 2.591 5.922) 17.408 10.455 ( -1.125 -0.832 0.346) 1.441 10.890 ( -9.553 -1.672 -0.973) 9.747 11.272 ( 8.450 7.621 7.318) 13.529 12.441 ( -0.549 0.650 -16.991) 17.012 12.848 ( 14.186 8.234 -18.839) 24.979 14.282 ( 9.826 -1.247 9.346) 13.618 14.512 ( 3.190 12.986 7.145) 15.161 15.841 ( -10.547 -5.445 -3.089) 12.265 16.168 ( 0.466 3.425 -1.277) 3.685 17.011 ( 5.668 -3.215 0.661) 6.550 17.557 ( -11.090 -5.764 0.337) 12.503 18.378 ( -1.151 -0.567 -1.785) 2.198 18.853 ( 18.054 3.595 -7.420) 19.848 19.519 ( 1.997 8.209 1.249) 8.540 20.798 ( -1.600 -4.033 -1.100) 4.476 20.905 ( -3.927 3.398 0.512) 5.219 21.380 ( 3.735 -1.249 5.779) 6.994 22.685 ( 5.532 1.049 -1.894) 5.941 22.867 ( 5.343 11.927 0.301) 13.072 24.660 ( -3.875 0.577 0.868) 4.012 24.917 ( 6.036 3.950 -2.157) 7.529 26.438 ( -13.555 -21.708 -12.131) 28.322 27.838 ( -22.305 -4.392 21.144) 31.046 28.619 ( 3.645 -1.637 0.614) 4.043 29.053 ( 0.931 0.969 0.101) 1.348 29.301 ( -3.672 -2.399 0.099) 4.387 29.524 ( 1.476 2.149 -2.320) 3.489 31.222 ( 10.674 2.274 -2.404) 11.175 33.906 ( -11.889 -11.731 -0.702) 16.717 34.700 ( 2.658 2.980 -1.991) 4.462 35.409 ( 7.782 8.379 5.417) 12.654 39.053 ( 4.293 -0.663 1.413) 4.568 39.173 ( -2.041 5.121 -2.457) 6.035 39.389 ( 5.093 5.665 -4.559) 8.878 41.815 ( -4.436 -4.232 -4.606) 7.669 41.958 ( 1.006 0.481 -5.113) 5.233 42.937 ( -4.984 -6.096 9.155) 12.075 ======================= Grid point 165 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -7.090 -7.242 2.593) 10.461 1.854 ( -5.929 -6.369 2.350) 9.014 2.078 ( -5.422 -1.340 1.433) 5.767 2.274 ( -3.369 -4.532 5.983) 8.227 2.508 ( 0.164 6.438 -2.719) 6.990 2.840 ( 7.001 1.513 -3.551) 7.994 2.984 ( 1.739 4.512 1.814) 5.165 3.098 ( 2.675 3.615 -5.421) 7.043 3.401 ( -9.580 -9.296 -2.865) 13.653 3.858 ( -7.870 -4.977 12.277) 15.409 3.941 ( -4.593 -5.432 1.547) 7.280 4.045 ( -7.064 -9.043 -0.101) 11.475 4.207 ( -0.084 2.561 2.433) 3.534 4.535 ( -2.813 -6.871 -3.025) 8.017 4.688 ( -3.995 -0.201 1.942) 4.446 4.827 ( -12.601 -7.865 -4.673) 15.572 5.040 ( -2.944 -15.905 8.366) 18.211 5.446 ( -16.531 7.268 10.981) 21.135 6.011 ( 1.235 -5.291 -10.445) 11.773 7.247 ( -14.373 -11.357 1.978) 18.425 8.358 ( 11.640 6.264 -2.348) 13.425 9.126 ( -2.782 0.998 5.012) 5.818 10.125 ( -2.552 -4.101 -4.330) 6.487 10.588 ( -1.037 -3.848 0.411) 4.006 10.668 ( 0.795 3.759 1.885) 4.279 11.664 ( 9.204 10.281 15.160) 20.500 12.231 ( -1.605 1.610 -10.955) 11.189 12.825 ( 14.309 5.661 -16.988) 22.921 14.440 ( 3.641 -4.661 3.557) 6.902 14.700 ( -2.247 8.248 4.150) 9.502 15.810 ( 8.016 3.576 5.504) 10.361 16.176 ( 1.692 6.429 -4.094) 7.807 17.043 ( 4.423 -6.187 -1.731) 7.800 17.369 ( -12.954 -3.931 0.589) 13.551 18.337 ( -1.462 -3.747 -0.374) 4.039 19.007 ( 15.103 9.950 -7.958) 19.760 19.603 ( 3.251 4.374 0.398) 5.464 20.726 ( -2.256 -3.800 -0.676) 4.471 20.913 ( -2.276 3.552 2.125) 4.724 21.442 ( 0.550 -3.947 0.826) 4.070 22.730 ( 3.887 3.792 -2.502) 5.979 23.078 ( 10.527 10.957 2.751) 15.441 24.641 ( -2.718 0.512 1.714) 3.254 24.986 ( 3.506 3.747 0.517) 5.158 25.955 ( -16.079 -18.912 -9.295) 26.507 27.809 ( -23.323 -7.610 21.016) 32.304 28.582 ( 3.218 -4.856 -6.076) 8.418 29.070 ( 0.485 0.726 0.100) 0.879 29.317 ( 3.040 -0.856 3.623) 4.807 29.528 ( 0.554 4.425 -1.986) 4.882 31.243 ( 2.726 -3.263 -6.704) 7.938 33.733 ( -3.765 -6.582 0.353) 7.591 34.734 ( 2.342 4.837 -1.633) 5.617 35.602 ( 4.338 5.046 3.674) 7.601 39.127 ( 0.206 3.979 -1.351) 4.207 39.207 ( 5.383 3.217 4.372) 7.645 39.425 ( 4.110 4.411 -3.621) 7.033 41.618 ( -9.561 -8.453 -3.615) 13.264 41.933 ( 2.415 2.675 -3.285) 4.876 42.909 ( -6.564 -6.690 3.676) 10.068 ======================= Grid point 171 (56/65) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.000 -8.149 3.407) 8.833 2.036 ( 0.000 -5.851 -0.194) 5.854 2.131 ( -0.000 -2.375 2.204) 3.240 2.359 ( 0.000 5.012 0.851) 5.083 2.568 ( 0.000 9.298 -9.110) 13.017 2.766 ( -0.000 -1.275 0.501) 1.370 2.770 ( 0.000 9.242 -13.456) 16.324 3.120 ( 0.000 6.930 -6.927) 9.798 3.628 ( 0.000 -11.957 1.770) 12.087 3.900 ( 0.000 1.445 4.960) 5.166 3.973 ( 0.000 3.696 7.025) 7.938 4.072 ( 0.000 -1.861 2.331) 2.983 4.246 ( 0.000 -3.581 3.460) 4.980 4.612 ( 0.000 -8.439 3.277) 9.053 4.725 ( 0.000 -1.840 -2.081) 2.778 5.085 ( 0.000 -20.414 5.149) 21.053 5.457 ( 0.000 -5.196 11.621) 12.730 5.515 ( 0.000 -6.158 -1.261) 6.286 6.405 ( 0.000 -2.678 -13.569) 13.831 7.714 ( 0.000 -12.723 6.388) 14.237 8.065 ( 0.000 1.831 6.894) 7.133 9.390 ( 0.000 -8.549 0.191) 8.551 9.654 ( 0.000 7.732 16.374) 18.108 10.488 ( 0.000 -2.758 -1.334) 3.064 10.962 ( 0.000 20.620 13.274) 24.523 11.206 ( 0.000 -9.012 -10.386) 13.751 12.411 ( 0.000 1.583 -20.512) 20.573 12.669 ( 0.000 10.737 -16.344) 19.555 14.126 ( 0.000 1.158 12.091) 12.147 14.478 ( 0.000 13.690 4.128) 14.299 16.026 ( 0.000 -3.890 -4.881) 6.241 16.169 ( 0.000 -2.708 0.352) 2.731 16.937 ( 0.000 -3.236 0.531) 3.279 17.700 ( 0.000 -7.578 0.912) 7.632 18.455 ( 0.000 5.343 -0.815) 5.405 18.525 ( 0.000 -1.545 -6.521) 6.702 19.498 ( 0.000 9.047 1.318) 9.143 20.817 ( 0.000 -2.674 -0.547) 2.730 20.969 ( 0.000 2.088 -1.447) 2.540 21.319 ( 0.000 -0.376 7.055) 7.065 22.600 ( 0.000 1.007 -0.484) 1.117 22.814 ( 0.000 12.636 -2.015) 12.796 24.745 ( 0.000 -0.400 -1.557) 1.607 24.798 ( 0.000 5.845 0.500) 5.866 26.612 ( 0.000 -25.181 -10.108) 27.134 28.182 ( 0.000 -2.100 15.403) 15.545 28.529 ( -0.000 -0.052 3.145) 3.146 29.039 ( 0.000 1.341 0.099) 1.345 29.402 ( 0.000 -2.203 -0.820) 2.351 29.470 ( -0.000 0.255 -2.984) 2.995 31.049 ( 0.000 3.263 0.177) 3.268 34.113 ( 0.000 -17.408 -1.606) 17.482 34.649 ( 0.000 1.226 -0.834) 1.483 35.284 ( 0.000 14.368 5.122) 15.254 38.994 ( 0.000 -1.633 0.178) 1.643 39.223 ( -0.000 4.559 -1.531) 4.809 39.299 ( 0.000 8.882 -6.027) 10.734 41.868 ( 0.000 -2.844 -1.021) 3.022 41.946 ( 0.000 -1.201 -7.000) 7.102 43.003 ( 0.000 -6.881 9.360) 11.617 ======================= Grid point 173 (57/65) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( -2.290 -8.319 2.791) 9.069 1.998 ( -3.982 -3.017 -1.305) 5.163 2.129 ( -0.037 -3.769 2.808) 4.700 2.364 ( -3.260 2.235 -0.388) 3.972 2.526 ( -2.762 9.312 -3.562) 10.345 2.685 ( 5.786 5.317 -8.264) 11.403 2.857 ( 5.224 6.185 2.894) 8.598 3.070 ( 0.390 5.844 -6.596) 8.821 3.540 ( -2.271 -12.678 0.492) 12.889 3.961 ( -1.081 0.788 3.731) 3.963 4.037 ( -1.836 -4.297 3.066) 5.589 4.110 ( -0.018 2.688 1.475) 3.066 4.233 ( -2.145 -5.560 1.856) 6.241 4.606 ( -2.456 -4.744 1.395) 5.521 4.675 ( 1.036 -4.249 -0.117) 4.375 4.993 ( -1.132 -21.895 5.112) 22.512 5.325 ( -13.326 -9.073 -1.840) 16.226 5.581 ( 3.784 -3.511 3.967) 6.511 6.161 ( -7.753 -6.312 -9.466) 13.768 7.593 ( -8.207 -19.044 0.186) 20.738 8.154 ( 2.351 4.642 2.952) 5.982 9.262 ( -6.765 -4.465 0.559) 8.125 10.003 ( 9.498 1.553 9.712) 13.673 10.483 ( 0.401 3.746 1.924) 4.230 10.866 ( -5.178 -12.682 -6.627) 15.217 11.448 ( 5.861 22.496 12.203) 26.255 12.209 ( 2.714 2.794 -12.798) 13.378 12.567 ( 4.750 10.545 -12.612) 17.112 14.335 ( 3.836 3.720 8.643) 10.161 14.629 ( 3.282 9.845 3.118) 10.836 15.876 ( -6.933 -1.765 -4.390) 8.394 16.148 ( 1.405 -1.714 -1.430) 2.638 16.962 ( 1.418 -1.374 2.470) 3.162 17.598 ( -4.584 -9.676 -1.573) 10.821 18.389 ( -4.163 -0.168 -1.412) 4.399 18.647 ( 12.569 9.157 0.560) 15.561 19.559 ( 0.591 6.123 -0.594) 6.180 20.779 ( -1.615 -3.519 -0.576) 3.915 20.951 ( -0.574 1.982 -1.285) 2.431 21.409 ( 1.116 -1.271 4.519) 4.825 22.634 ( 2.992 2.426 0.410) 3.873 22.907 ( 3.046 14.471 -0.763) 14.808 24.703 ( -1.797 -0.396 -1.036) 2.112 24.879 ( 3.319 7.111 0.125) 7.848 26.275 ( -7.598 -25.437 -5.496) 27.110 28.281 ( -12.630 -3.003 13.691) 18.868 28.498 ( 3.502 -8.861 -6.310) 11.428 29.054 ( 0.496 1.393 0.105) 1.482 29.340 ( -4.667 -0.639 0.142) 4.713 29.481 ( 4.152 2.230 -1.692) 5.008 31.118 ( 4.670 2.057 0.780) 5.162 33.917 ( -7.477 -14.058 -1.776) 16.022 34.670 ( 2.509 2.507 -0.476) 3.579 35.472 ( 4.194 10.818 3.925) 12.249 39.032 ( 3.587 0.676 2.719) 4.552 39.216 ( -3.165 6.869 -2.193) 7.875 39.316 ( 4.335 7.268 -3.913) 9.323 41.787 ( -4.833 -5.745 -3.597) 8.325 41.880 ( 2.503 -0.903 -1.876) 3.256 43.027 ( -2.652 -8.027 4.344) 9.504 ======================= Grid point 174 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -4.450 -7.708 -0.000) 8.901 1.876 ( -4.387 -7.599 0.000) 8.775 2.114 ( -2.502 -4.334 -0.000) 5.004 2.341 ( -0.804 -1.393 -0.000) 1.609 2.529 ( 1.716 2.972 0.000) 3.432 2.752 ( 4.083 7.073 -0.000) 8.167 3.008 ( 1.944 3.366 -0.000) 3.887 3.049 ( 2.617 4.532 0.000) 5.233 3.412 ( -4.738 -8.207 0.000) 9.476 3.943 ( -4.967 -8.604 0.000) 9.935 4.007 ( -5.099 -8.832 0.000) 10.199 4.030 ( -2.727 -4.722 -0.000) 5.453 4.248 ( 1.975 3.422 0.000) 3.951 4.501 ( -4.541 -7.865 0.000) 9.081 4.694 ( -0.113 -0.195 0.000) 0.225 4.882 ( -5.952 -10.309 0.000) 11.904 5.054 ( -7.612 -13.185 -0.000) 15.224 5.645 ( 1.343 2.325 0.000) 2.685 5.920 ( -6.543 -11.332 -0.000) 13.085 7.323 ( -10.776 -18.664 0.000) 21.551 8.281 ( 5.438 9.419 0.000) 10.876 9.198 ( -1.237 -2.143 0.000) 2.474 10.088 ( -2.134 -3.696 -0.000) 4.268 10.581 ( 0.129 0.224 -0.000) 0.258 10.694 ( -0.612 -1.061 -0.000) 1.225 11.774 ( 9.164 15.872 0.000) 18.327 12.165 ( 1.811 3.137 0.000) 3.622 12.601 ( 4.451 7.709 0.000) 8.902 14.423 ( -1.053 -1.824 0.000) 2.106 14.779 ( 4.471 7.744 0.000) 8.942 15.814 ( 2.355 4.079 0.000) 4.710 16.160 ( 2.493 4.318 0.000) 4.986 16.974 ( -1.529 -2.649 0.000) 3.059 17.447 ( -5.318 -9.211 0.000) 10.636 18.325 ( -2.579 -4.467 0.000) 5.158 18.888 ( 9.106 15.772 0.000) 18.211 19.601 ( 2.250 3.896 0.000) 4.499 20.720 ( -2.123 -3.677 0.000) 4.246 20.963 ( 1.266 2.192 0.000) 2.531 21.424 ( -1.997 -3.460 0.000) 3.995 22.701 ( 2.680 4.641 0.000) 5.359 23.072 ( 7.708 13.351 0.000) 15.417 24.676 ( -0.507 -0.877 0.000) 1.013 24.981 ( 4.502 7.797 0.000) 9.003 25.920 ( -13.976 -24.208 -0.000) 27.953 28.186 ( -8.571 -14.845 -0.000) 17.142 28.399 ( -1.847 -3.198 0.000) 3.693 29.071 ( 0.553 0.959 0.000) 1.107 29.313 ( 0.133 0.230 0.000) 0.266 29.535 ( 2.397 4.151 0.000) 4.794 31.155 ( -0.993 -1.719 0.000) 1.985 33.735 ( -5.159 -8.935 0.000) 10.317 34.728 ( 2.794 4.840 -0.000) 5.588 35.620 ( 4.071 7.051 0.000) 8.141 39.137 ( 2.589 4.484 0.000) 5.177 39.214 ( 2.595 4.494 0.000) 5.189 39.386 ( 3.470 6.010 -0.000) 6.940 41.624 ( -6.179 -10.702 0.000) 12.357 41.903 ( 1.769 3.063 -0.000) 3.537 42.952 ( -4.861 -8.420 0.000) 9.722 ======================= Grid point 182 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -0.000 -9.214 1.042) 9.273 1.983 ( -0.000 -3.820 -3.586) 5.239 2.102 ( -0.000 -5.028 -0.272) 5.035 2.394 ( 0.000 2.817 1.036) 3.002 2.469 ( 0.000 -0.095 -11.882) 11.883 2.695 ( 0.000 12.848 5.494) 13.973 2.949 ( 0.000 7.306 6.303) 9.649 3.009 ( 0.000 4.243 -6.251) 7.555 3.480 ( -0.000 -14.003 2.413) 14.209 3.985 ( 0.000 0.049 -2.176) 2.177 4.017 ( -0.000 -6.350 -0.144) 6.351 4.173 ( 0.000 5.525 0.086) 5.526 4.186 ( -0.000 -11.357 -1.272) 11.428 4.596 ( -0.000 -3.780 -2.130) 4.339 4.672 ( -0.000 -2.046 4.442) 4.891 4.894 ( -0.000 -26.267 5.790) 26.898 5.348 ( 0.000 -3.514 -4.516) 5.722 5.484 ( -0.000 -11.812 -3.495) 12.318 6.047 ( -0.000 -8.403 -3.984) 9.300 7.458 ( -0.000 -22.175 -3.462) 22.444 8.238 ( 0.000 8.496 3.501) 9.190 9.210 ( -0.000 -4.789 -5.188) 7.061 10.087 ( -0.000 -3.044 7.447) 8.045 10.559 ( 0.000 11.647 0.758) 11.671 10.726 ( -0.000 -15.065 -1.846) 15.178 11.658 ( 0.000 21.129 -2.919) 21.330 12.122 ( 0.000 2.284 0.501) 2.338 12.561 ( 0.000 13.911 4.224) 14.538 14.452 ( 0.000 6.588 3.751) 7.581 14.659 ( 0.000 3.296 -1.381) 3.574 15.854 ( 0.000 5.279 -6.243) 8.176 16.106 ( -0.000 -2.806 1.231) 3.064 17.017 ( -0.000 1.893 4.442) 4.828 17.496 ( -0.000 -13.991 -3.438) 14.407 18.381 ( 0.000 -1.448 -2.107) 2.557 18.739 ( 0.000 15.030 9.092) 17.566 19.577 ( 0.000 5.217 -1.776) 5.511 20.764 ( -0.000 -3.691 0.214) 3.697 20.924 ( 0.000 0.270 -2.837) 2.850 21.453 ( -0.000 -0.745 2.714) 2.814 22.655 ( 0.000 3.528 1.964) 4.038 22.977 ( 0.000 15.709 -1.929) 15.827 24.675 ( 0.000 -1.669 -2.248) 2.800 24.927 ( 0.000 8.365 0.436) 8.377 26.112 ( -0.000 -26.812 1.971) 26.884 28.200 ( -0.000 -18.309 -16.108) 24.386 28.518 ( -0.000 -0.875 9.393) 9.433 29.061 ( 0.000 1.251 -0.052) 1.252 29.386 ( 0.000 2.257 -4.330) 4.883 29.437 ( -0.000 1.585 3.273) 3.637 31.161 ( -0.000 2.600 5.350) 5.948 33.844 ( -0.000 -11.583 -1.704) 11.708 34.671 ( 0.000 2.748 0.678) 2.831 35.553 ( 0.000 9.368 0.441) 9.378 39.055 ( -0.000 1.090 2.953) 3.148 39.243 ( 0.000 8.243 -6.518) 10.509 39.318 ( 0.000 6.815 2.645) 7.310 41.715 ( -0.000 -9.717 -2.521) 10.039 41.869 ( -0.000 0.854 2.245) 2.402 43.014 ( -0.000 -9.054 0.240) 9.057 ======================= Grid point 231 (60/65) ======================= q-point: ( 0.38 0.38 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -0.000 0.000 2.755) 2.755 2.161 ( -0.000 -0.000 5.712) 5.712 2.161 ( -0.000 0.000 5.712) 5.712 2.361 ( 0.000 -0.000 -13.646) 13.646 2.616 ( 0.000 0.000 -12.126) 12.126 2.616 ( 0.000 0.000 -12.126) 12.126 2.999 ( 0.000 0.000 -5.812) 5.812 2.999 ( 0.000 0.000 -5.812) 5.812 3.760 ( -0.000 0.000 9.679) 9.679 3.760 ( -0.000 0.000 9.679) 9.679 3.846 ( 0.000 -0.000 -1.545) 1.545 4.059 ( -0.000 0.000 3.955) 3.955 4.228 ( -0.000 0.000 3.834) 3.834 4.750 ( -0.000 0.000 -0.029) 0.029 4.750 ( 0.000 -0.000 -0.029) 0.029 5.337 ( -0.000 0.000 17.707) 17.707 5.441 ( -0.000 0.000 6.784) 6.784 5.441 ( 0.000 0.000 6.784) 6.784 6.762 ( 0.000 -0.000 -26.357) 26.357 7.740 ( -0.000 0.000 22.357) 22.357 7.740 ( -0.000 0.000 22.357) 22.357 9.487 ( -0.000 0.000 5.035) 5.035 9.487 ( 0.000 -0.000 5.035) 5.035 10.231 ( -0.000 0.000 13.406) 13.406 10.588 ( 0.000 -0.000 -3.444) 3.444 11.675 ( 0.000 -0.000 -17.707) 17.707 12.692 ( 0.000 -0.000 -17.326) 17.326 12.692 ( 0.000 -0.000 -17.326) 17.326 14.089 ( -0.000 -0.000 3.258) 3.258 14.089 ( 0.000 0.000 3.258) 3.258 16.145 ( -0.000 0.000 3.373) 3.373 16.145 ( -0.000 0.000 3.373) 3.373 17.076 ( 0.000 -0.000 -7.153) 7.153 17.749 ( -0.000 0.000 8.498) 8.498 18.587 ( 0.000 -0.000 -13.560) 13.560 18.587 ( 0.000 -0.000 -13.560) 13.560 19.229 ( -0.000 0.000 11.852) 11.852 20.904 ( -0.000 0.000 0.192) 0.192 20.904 ( 0.000 -0.000 0.192) 0.192 21.210 ( -0.000 0.000 7.025) 7.025 22.638 ( 0.000 -0.000 -3.107) 3.107 22.638 ( 0.000 -0.000 -3.107) 3.107 24.740 ( -0.000 0.000 -0.230) 0.230 24.740 ( -0.000 -0.000 -0.230) 0.230 27.265 ( 0.000 -0.000 -21.545) 21.545 28.144 ( -0.000 0.000 18.802) 18.802 28.144 ( 0.000 0.000 18.802) 18.802 29.016 ( 0.000 -0.000 -0.015) 0.015 29.491 ( 0.000 -0.000 -1.821) 1.821 29.491 ( 0.000 -0.000 -1.821) 1.821 30.985 ( 0.000 -0.000 -2.464) 2.464 34.657 ( 0.000 -0.000 -2.306) 2.306 34.657 ( 0.000 -0.000 -2.306) 2.306 34.726 ( -0.000 0.000 7.700) 7.700 39.152 ( -0.000 0.000 -4.263) 4.263 39.152 ( 0.000 0.000 -4.263) 4.263 39.180 ( 0.000 -0.000 -3.032) 3.032 41.987 ( 0.000 0.000 -3.979) 3.979 41.987 ( 0.000 -0.000 -3.979) 3.979 42.931 ( -0.000 0.000 15.744) 15.744 ======================= Grid point 234 (61/65) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -3.403 -1.965 2.395) 4.602 2.110 ( -6.598 -3.810 -1.316) 7.732 2.245 ( 4.344 2.508 -4.164) 6.519 2.247 ( -2.375 -1.371 0.575) 2.803 2.382 ( -1.889 -1.090 -4.018) 4.572 2.638 ( 11.707 6.759 -12.312) 18.285 2.855 ( -2.782 -1.606 -2.229) 3.910 3.000 ( 4.144 2.392 -6.366) 7.964 3.768 ( -4.005 -2.312 -1.327) 4.811 3.860 ( -1.281 -0.740 8.059) 8.194 3.921 ( 3.912 2.259 4.210) 6.175 4.107 ( -1.029 -0.594 3.395) 3.597 4.279 ( -1.258 -0.726 4.261) 4.501 4.714 ( -2.480 -1.432 -1.063) 3.055 4.745 ( -0.622 -0.359 -0.362) 0.804 5.404 ( -9.827 -5.674 8.079) 13.930 5.485 ( -7.416 -4.281 10.419) 13.486 5.579 ( -1.782 -1.029 6.301) 6.628 6.405 ( -3.846 -2.221 -17.626) 18.177 7.939 ( -9.926 -5.731 11.992) 16.589 7.984 ( 2.478 1.431 11.066) 11.430 9.362 ( -17.360 -10.023 9.121) 22.023 9.756 ( 12.439 7.182 8.432) 16.655 10.530 ( -2.401 -1.386 -2.011) 3.425 10.597 ( 17.844 10.302 14.707) 25.315 11.365 ( -8.604 -4.968 -14.219) 17.347 12.427 ( 1.083 0.625 -20.142) 20.181 12.494 ( 10.622 6.133 -21.033) 24.348 14.179 ( 4.999 2.886 8.682) 10.426 14.232 ( 4.782 2.761 4.924) 7.398 16.132 ( -8.111 -4.683 0.209) 9.368 16.164 ( -1.594 -0.920 2.134) 2.818 16.986 ( 0.594 0.343 -3.500) 3.567 17.793 ( -6.458 -3.729 4.205) 8.561 18.375 ( -0.955 -0.551 -6.592) 6.683 18.554 ( 11.104 6.411 -10.810) 16.771 19.388 ( 2.227 1.286 6.852) 7.318 20.880 ( -1.297 -0.749 0.894) 1.744 20.909 ( -1.412 -0.815 -1.050) 1.939 21.320 ( 2.556 1.476 5.649) 6.374 22.629 ( 4.189 2.418 -1.060) 4.952 22.629 ( 2.157 1.245 -2.661) 3.645 24.707 ( -2.121 -1.224 0.214) 2.458 24.779 ( 4.098 2.366 -1.162) 4.872 26.916 ( -10.651 -6.150 -14.417) 18.950 28.193 ( -13.201 -7.621 18.348) 23.854 28.515 ( 7.531 4.348 8.558) 12.201 29.023 ( 0.795 0.459 0.027) 0.919 29.418 ( -4.104 -2.369 -1.730) 5.045 29.483 ( 1.114 0.643 -2.451) 2.768 31.007 ( 6.799 3.926 -1.890) 8.075 34.384 ( -19.448 -11.228 0.404) 22.460 34.642 ( 1.121 0.647 -1.702) 2.139 35.048 ( 16.249 9.381 4.828) 19.374 39.053 ( -1.002 -0.578 -1.951) 2.268 39.119 ( 0.227 0.131 -3.224) 3.234 39.206 ( 6.313 3.645 -4.111) 8.369 41.912 ( -2.199 -1.270 -2.659) 3.677 41.950 ( 0.244 0.141 -3.575) 3.586 43.080 ( -3.254 -1.878 9.567) 10.278 ======================= Grid point 235 (62/65) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -5.673 -3.275 1.526) 6.726 2.011 ( -4.251 -2.454 0.785) 4.971 2.177 ( -4.300 -2.483 0.010) 4.966 2.313 ( 6.072 3.506 0.193) 7.014 2.360 ( -0.583 -0.337 2.470) 2.560 2.648 ( 9.977 5.760 -11.214) 16.077 2.874 ( 2.989 1.726 3.689) 5.051 2.967 ( 3.542 2.045 -6.818) 7.950 3.662 ( -6.580 -3.799 -1.809) 7.811 3.937 ( -0.978 -0.565 5.571) 5.684 4.031 ( 2.423 1.399 3.045) 4.135 4.117 ( -0.469 -0.271 0.752) 0.926 4.283 ( -4.840 -2.794 2.737) 6.223 4.647 ( -3.716 -2.146 -0.634) 4.338 4.724 ( -0.937 -0.541 -1.015) 1.484 5.334 ( -18.416 -10.633 -2.129) 21.372 5.358 ( -8.056 -4.651 7.054) 11.674 5.577 ( -8.893 -5.134 6.519) 12.163 6.165 ( -5.285 -3.051 -6.220) 8.714 7.762 ( -21.614 -12.479 3.739) 25.236 8.139 ( 5.517 3.185 2.323) 6.781 9.240 ( -10.988 -6.344 7.670) 14.827 10.060 ( 11.162 6.444 3.059) 13.247 10.471 ( -1.394 -0.805 0.125) 1.614 10.925 ( -7.626 -4.403 -0.023) 8.805 11.252 ( 16.526 9.541 6.757) 20.244 12.201 ( 1.764 1.018 -14.232) 14.377 12.462 ( 15.509 8.954 -14.972) 23.342 14.368 ( 5.300 3.060 2.204) 6.505 14.448 ( 11.676 6.741 7.589) 15.471 15.919 ( -12.894 -7.444 -0.887) 14.915 16.151 ( -2.067 -1.193 0.290) 2.405 17.004 ( 3.819 2.205 -1.373) 4.618 17.669 ( -11.711 -6.762 1.301) 13.586 18.350 ( 2.164 1.250 -0.303) 2.518 18.635 ( 13.887 8.018 -8.424) 18.114 19.492 ( 2.753 1.589 2.701) 4.171 20.840 ( -3.892 -2.247 -1.560) 4.757 20.888 ( -0.235 -0.136 1.999) 2.017 21.430 ( 2.934 1.694 2.473) 4.194 22.636 ( 2.718 1.569 -2.187) 3.826 22.749 ( 10.146 5.858 1.237) 11.780 24.681 ( -2.094 -1.209 1.167) 2.685 24.838 ( 5.568 3.215 -1.583) 6.622 26.525 ( -18.193 -10.504 -7.582) 22.334 28.216 ( -14.455 -8.346 17.307) 24.044 28.621 ( 0.641 0.370 -2.510) 2.617 29.041 ( 1.226 0.708 0.034) 1.416 29.345 ( -2.767 -1.597 1.454) 3.510 29.462 ( 1.047 0.604 -3.021) 3.254 31.121 ( 9.026 5.211 -2.918) 10.823 34.070 ( -17.826 -10.292 0.006) 20.584 34.647 ( 1.868 1.079 -1.059) 2.403 35.353 ( 13.156 7.595 3.386) 15.564 39.080 ( 3.858 2.228 2.716) 5.218 39.084 ( 0.581 0.336 -2.954) 3.029 39.257 ( 6.660 3.845 -3.710) 8.538 41.825 ( -5.002 -2.888 -1.507) 5.969 41.903 ( -0.278 -0.160 -2.879) 2.897 43.100 ( -5.921 -3.418 4.318) 8.086 ======================= Grid point 242 (63/65) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( 0.000 -4.075 1.503) 4.344 2.049 ( 0.000 0.869 -4.857) 4.934 2.220 ( 0.000 -4.712 2.649) 5.406 2.282 ( 0.000 2.787 -0.509) 2.833 2.385 ( 0.000 4.360 -1.342) 4.562 2.467 ( 0.000 8.371 -8.846) 12.179 2.820 ( 0.000 -2.948 0.669) 3.023 2.937 ( 0.000 5.790 -5.287) 7.840 3.744 ( 0.000 -5.110 -0.989) 5.205 3.941 ( 0.000 0.707 2.977) 3.060 3.972 ( 0.000 4.359 2.891) 5.230 4.143 ( 0.000 -2.236 1.948) 2.966 4.333 ( 0.000 -1.687 3.061) 3.495 4.712 ( 0.000 -2.592 0.664) 2.676 4.727 ( 0.000 -1.823 -1.406) 2.302 5.473 ( 0.000 -16.289 6.991) 17.726 5.595 ( 0.000 -6.260 -0.372) 6.271 5.660 ( 0.000 -3.764 6.766) 7.743 6.233 ( 0.000 2.454 -9.751) 10.055 8.012 ( 0.000 -13.315 6.161) 14.671 8.134 ( 0.000 -0.582 3.475) 3.523 9.595 ( 0.000 -17.302 2.903) 17.544 9.768 ( 0.000 6.281 13.246) 14.660 10.511 ( 0.000 -2.557 -0.913) 2.716 10.799 ( 0.000 26.300 10.880) 28.462 11.196 ( 0.000 -9.091 -9.377) 13.060 12.142 ( 0.000 0.953 -13.958) 13.991 12.253 ( 0.000 12.643 -15.132) 19.719 14.240 ( 0.000 1.191 6.542) 6.649 14.338 ( 0.000 10.818 2.708) 11.152 16.120 ( 0.000 -10.915 0.018) 10.915 16.208 ( 0.000 -1.824 0.293) 1.847 16.939 ( 0.000 1.330 -1.423) 1.948 17.838 ( 0.000 -8.398 1.553) 8.540 18.351 ( 0.000 6.556 -1.287) 6.681 18.379 ( -0.000 5.315 -6.962) 8.758 19.464 ( 0.000 2.020 3.188) 3.774 20.869 ( 0.000 -3.618 0.604) 3.668 20.924 ( 0.000 1.460 -1.021) 1.781 21.376 ( 0.000 2.057 3.304) 3.892 22.582 ( 0.000 0.671 -0.336) 0.751 22.639 ( 0.000 7.496 -1.473) 7.639 24.732 ( -0.000 -0.333 -0.999) 1.053 24.744 ( 0.000 2.731 0.350) 2.753 26.758 ( 0.000 -12.639 -7.104) 14.499 28.448 ( 0.000 -5.308 11.914) 13.043 28.567 ( -0.000 0.079 2.131) 2.132 29.024 ( 0.000 0.890 0.047) 0.891 29.419 ( 0.000 -1.501 -0.586) 1.611 29.434 ( 0.000 -0.974 -2.498) 2.681 30.972 ( 0.000 5.770 -0.807) 5.826 34.390 ( 0.000 -21.872 -0.341) 21.875 34.624 ( 0.000 0.801 -0.545) 0.969 35.105 ( 0.000 18.586 3.246) 18.867 39.019 ( 0.000 -1.419 0.124) 1.424 39.110 ( -0.000 5.942 -4.541) 7.479 39.146 ( 0.000 3.294 -1.004) 3.444 41.891 ( 0.000 -1.870 -0.706) 1.999 41.904 ( 0.000 -1.469 -2.529) 2.925 43.177 ( 0.000 -3.845 4.415) 5.855 ======================= Grid point 244 (64/65) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -2.960 -5.126 -0.000) 5.919 2.021 ( -0.754 -1.306 0.000) 1.509 2.214 ( -1.775 -3.075 0.000) 3.550 2.287 ( 1.664 2.881 0.000) 3.327 2.437 ( 2.350 4.070 0.000) 4.700 2.473 ( 5.233 9.064 -0.000) 10.466 2.863 ( 0.989 1.712 -0.000) 1.977 2.922 ( 2.607 4.515 0.000) 5.214 3.675 ( -3.737 -6.472 0.000) 7.473 3.973 ( 0.520 0.900 0.000) 1.039 4.041 ( 2.698 4.672 0.000) 5.395 4.126 ( -1.764 -3.055 0.000) 3.527 4.325 ( -2.150 -3.724 0.000) 4.301 4.667 ( -2.429 -4.207 0.000) 4.857 4.712 ( -0.584 -1.012 -0.000) 1.169 5.382 ( -9.949 -17.231 0.000) 19.897 5.436 ( -6.877 -11.910 -0.000) 13.753 5.669 ( -2.085 -3.612 0.000) 4.170 6.157 ( -1.454 -2.518 0.000) 2.907 7.883 ( -10.422 -18.052 0.000) 20.844 8.135 ( 0.197 0.341 0.000) 0.394 9.391 ( -7.932 -13.738 0.000) 15.864 10.004 ( 5.464 9.464 -0.000) 10.928 10.478 ( -0.943 -1.633 0.000) 1.885 10.979 ( -5.148 -8.916 -0.000) 10.296 11.210 ( 12.872 22.296 0.000) 25.745 12.075 ( 1.599 2.769 0.000) 3.197 12.283 ( 7.676 13.295 0.000) 15.351 14.342 ( 2.413 4.180 0.000) 4.827 14.471 ( 6.967 12.068 0.000) 13.934 15.971 ( -7.401 -12.819 0.000) 14.803 16.175 ( -1.523 -2.638 0.000) 3.047 16.965 ( 1.429 2.475 0.000) 2.858 17.736 ( -5.809 -10.061 0.000) 11.617 18.351 ( 1.537 2.662 -0.000) 3.074 18.490 ( 6.809 11.794 0.000) 13.619 19.504 ( 1.258 2.179 0.000) 2.516 20.836 ( -2.306 -3.994 0.000) 4.612 20.918 ( 0.548 0.949 0.000) 1.096 21.429 ( 1.274 2.207 0.000) 2.548 22.604 ( 1.254 2.172 0.000) 2.508 22.720 ( 5.659 9.801 0.000) 11.317 24.707 ( -0.694 -1.203 0.000) 1.389 24.796 ( 2.722 4.715 0.000) 5.445 26.544 ( -9.785 -16.948 0.000) 19.570 28.477 ( -3.884 -6.727 -0.000) 7.768 28.533 ( -2.290 -3.967 0.000) 4.580 29.036 ( 0.678 1.174 0.000) 1.356 29.367 ( -1.891 -3.275 0.000) 3.781 29.438 ( 1.068 1.849 0.000) 2.135 31.051 ( 4.109 7.117 0.000) 8.219 34.151 ( -10.954 -18.973 0.000) 21.908 34.635 ( 0.998 1.728 0.000) 1.995 35.316 ( 8.289 14.356 0.000) 16.577 39.050 ( 0.950 1.646 0.000) 1.901 39.096 ( 2.105 3.646 0.000) 4.210 39.199 ( 3.349 5.801 -0.000) 6.698 41.841 ( -2.608 -4.516 0.000) 5.215 41.881 ( -0.414 -0.717 0.000) 0.828 43.154 ( -3.115 -5.396 0.000) 6.231 ======================= Grid point 321 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.56e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.347 ( -0.000 -0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.368 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 5.649 ( -0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 9.820 ( 0.000 0.000 0.000) 0.000 9.820 ( 0.000 0.000 0.000) 0.000 10.525 ( -0.000 0.000 0.000) 0.000 10.619 ( -0.000 0.000 0.000) 0.000 11.198 ( 0.000 0.000 0.000) 0.000 12.031 ( 0.000 0.000 -0.000) 0.000 12.031 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 14.277 ( 0.000 0.000 0.000) 0.000 16.224 ( 0.000 0.000 0.000) 0.000 16.224 ( 0.000 0.000 0.000) 0.000 16.904 ( -0.000 0.000 0.000) 0.000 17.928 ( 0.000 0.000 0.000) 0.000 18.278 ( -0.000 -0.000 0.000) 0.000 18.278 ( 0.000 0.000 0.000) 0.000 19.479 ( 0.000 0.000 0.000) 0.000 20.905 ( 0.000 0.000 0.000) 0.000 20.905 ( 0.000 0.000 0.000) 0.000 21.378 ( 0.000 0.000 0.000) 0.000 22.574 ( 0.000 0.000 0.000) 0.000 22.574 ( 0.000 0.000 0.000) 0.000 24.727 ( 0.000 0.000 0.000) 0.000 24.727 ( 0.000 0.000 0.000) 0.000 26.794 ( 0.000 0.000 0.000) 0.000 28.582 ( 0.000 0.000 0.000) 0.000 28.582 ( 0.000 0.000 0.000) 0.000 29.017 ( 0.000 0.000 0.000) 0.000 29.426 ( 0.000 0.000 0.000) 0.000 29.426 ( 0.000 0.000 0.000) 0.000 30.914 ( 0.000 0.000 0.000) 0.000 34.614 ( 0.000 0.000 0.000) 0.000 34.614 ( 0.000 0.000 0.000) 0.000 34.929 ( -0.000 0.000 0.000) 0.000 39.032 ( 0.000 0.000 0.000) 0.000 39.032 ( 0.000 0.000 0.000) 0.000 39.113 ( 0.000 0.000 0.000) 0.000 41.899 ( 0.000 0.000 0.000) 0.000 41.899 ( 0.000 0.000 0.000) 0.000 43.235 ( 0.000 0.000 0.000) 0.000 =================== 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 3/30720 10.0 59.670 59.670 70.858 0.000 -0.000 0.000 3/30720 20.0 20.868 20.868 15.909 0.000 -0.000 0.000 3/30720 30.0 11.384 11.384 8.321 0.000 -0.000 0.000 3/30720 40.0 7.687 7.687 5.667 0.000 -0.000 0.000 3/30720 50.0 5.839 5.839 4.365 0.000 -0.000 0.000 3/30720 60.0 4.755 4.755 3.597 0.000 -0.000 0.000 3/30720 70.0 4.044 4.044 3.091 0.000 -0.000 0.000 3/30720 80.0 3.541 3.541 2.736 0.000 -0.000 0.000 3/30720 90.0 3.167 3.167 2.474 0.000 -0.000 0.000 3/30720 100.0 2.877 2.877 2.276 0.000 -0.000 0.000 3/30720 110.0 2.647 2.647 2.121 0.000 -0.000 0.000 3/30720 120.0 2.459 2.459 1.996 0.000 -0.000 0.000 3/30720 130.0 2.303 2.303 1.893 0.000 -0.000 0.000 3/30720 140.0 2.171 2.171 1.807 0.000 -0.000 0.000 3/30720 150.0 2.058 2.058 1.732 0.000 -0.000 0.000 3/30720 160.0 1.961 1.961 1.666 0.000 -0.000 0.000 3/30720 170.0 1.875 1.875 1.608 0.000 -0.000 0.000 3/30720 180.0 1.798 1.798 1.555 0.000 -0.000 0.000 3/30720 190.0 1.730 1.730 1.507 0.000 -0.000 0.000 3/30720 200.0 1.669 1.669 1.463 0.000 -0.000 0.000 3/30720 210.0 1.613 1.613 1.422 0.000 -0.000 0.000 3/30720 220.0 1.562 1.562 1.384 0.000 -0.000 0.000 3/30720 230.0 1.514 1.514 1.348 0.000 -0.000 0.000 3/30720 240.0 1.471 1.471 1.314 0.000 -0.000 0.000 3/30720 250.0 1.430 1.430 1.283 0.000 -0.000 0.000 3/30720 260.0 1.392 1.392 1.252 0.000 -0.000 0.000 3/30720 270.0 1.357 1.357 1.224 0.000 -0.000 0.000 3/30720 280.0 1.323 1.323 1.197 0.000 -0.000 0.000 3/30720 290.0 1.292 1.292 1.170 0.000 -0.000 0.000 3/30720 300.0 1.262 1.262 1.146 0.000 -0.000 0.000 3/30720 310.0 1.233 1.233 1.122 0.000 -0.000 0.000 3/30720 320.0 1.206 1.206 1.099 0.000 -0.000 0.000 3/30720 330.0 1.180 1.180 1.077 0.000 -0.000 0.000 3/30720 340.0 1.156 1.156 1.056 0.000 -0.000 0.000 3/30720 350.0 1.132 1.132 1.036 0.000 -0.000 0.000 3/30720 360.0 1.110 1.110 1.016 0.000 -0.000 0.000 3/30720 370.0 1.088 1.088 0.997 0.000 -0.000 0.000 3/30720 380.0 1.067 1.067 0.979 0.000 -0.000 0.000 3/30720 390.0 1.047 1.047 0.962 0.000 -0.000 0.000 3/30720 400.0 1.028 1.028 0.945 0.000 -0.000 0.000 3/30720 410.0 1.009 1.009 0.929 0.000 -0.000 0.000 3/30720 420.0 0.991 0.991 0.913 0.000 -0.000 0.000 3/30720 430.0 0.974 0.974 0.897 0.000 -0.000 0.000 3/30720 440.0 0.957 0.957 0.883 0.000 -0.000 0.000 3/30720 450.0 0.941 0.941 0.868 0.000 -0.000 0.000 3/30720 460.0 0.925 0.925 0.854 0.000 -0.000 0.000 3/30720 470.0 0.910 0.910 0.841 0.000 -0.000 0.000 3/30720 480.0 0.895 0.895 0.828 0.000 -0.000 0.000 3/30720 490.0 0.881 0.881 0.815 0.000 -0.000 0.000 3/30720 500.0 0.867 0.867 0.803 0.000 -0.000 0.000 3/30720 510.0 0.854 0.854 0.791 0.000 -0.000 0.000 3/30720 520.0 0.841 0.841 0.779 0.000 -0.000 0.000 3/30720 530.0 0.828 0.828 0.768 0.000 -0.000 0.000 3/30720 540.0 0.816 0.816 0.757 0.000 -0.000 0.000 3/30720 550.0 0.804 0.804 0.746 0.000 -0.000 0.000 3/30720 560.0 0.793 0.793 0.735 0.000 -0.000 0.000 3/30720 570.0 0.781 0.781 0.725 0.000 -0.000 0.000 3/30720 580.0 0.770 0.770 0.715 0.000 -0.000 0.000 3/30720 590.0 0.760 0.760 0.706 0.000 -0.000 0.000 3/30720 600.0 0.749 0.749 0.696 0.000 -0.000 0.000 3/30720 610.0 0.739 0.739 0.687 0.000 -0.000 0.000 3/30720 620.0 0.729 0.729 0.678 0.000 -0.000 0.000 3/30720 630.0 0.720 0.720 0.670 0.000 -0.000 0.000 3/30720 640.0 0.710 0.710 0.661 0.000 -0.000 0.000 3/30720 650.0 0.701 0.701 0.653 0.000 -0.000 0.000 3/30720 660.0 0.692 0.692 0.645 0.000 -0.000 0.000 3/30720 670.0 0.683 0.683 0.637 0.000 -0.000 0.000 3/30720 680.0 0.675 0.675 0.629 0.000 -0.000 0.000 3/30720 690.0 0.667 0.667 0.621 0.000 -0.000 0.000 3/30720 700.0 0.659 0.659 0.614 0.000 -0.000 0.000 3/30720 710.0 0.651 0.651 0.607 0.000 -0.000 0.000 3/30720 720.0 0.643 0.643 0.600 0.000 -0.000 0.000 3/30720 730.0 0.635 0.635 0.593 0.000 -0.000 0.000 3/30720 740.0 0.628 0.628 0.586 0.000 -0.000 0.000 3/30720 750.0 0.621 0.621 0.580 0.000 -0.000 0.000 3/30720 760.0 0.614 0.614 0.573 0.000 -0.000 0.000 3/30720 770.0 0.607 0.607 0.567 0.000 -0.000 0.000 3/30720 780.0 0.600 0.600 0.561 0.000 -0.000 0.000 3/30720 790.0 0.593 0.593 0.555 0.000 -0.000 0.000 3/30720 800.0 0.587 0.587 0.549 0.000 -0.000 0.000 3/30720 810.0 0.581 0.581 0.543 0.000 -0.000 0.000 3/30720 820.0 0.574 0.574 0.537 0.000 -0.000 0.000 3/30720 830.0 0.568 0.568 0.532 0.000 -0.000 0.000 3/30720 840.0 0.562 0.562 0.526 0.000 -0.000 0.000 3/30720 850.0 0.556 0.556 0.521 0.000 -0.000 0.000 3/30720 860.0 0.551 0.551 0.516 0.000 -0.000 0.000 3/30720 870.0 0.545 0.545 0.510 0.000 -0.000 0.000 3/30720 880.0 0.540 0.540 0.505 0.000 -0.000 0.000 3/30720 890.0 0.534 0.534 0.500 0.000 -0.000 0.000 3/30720 900.0 0.529 0.529 0.496 0.000 -0.000 0.000 3/30720 910.0 0.524 0.524 0.491 0.000 -0.000 0.000 3/30720 920.0 0.519 0.519 0.486 0.000 -0.000 0.000 3/30720 930.0 0.514 0.514 0.481 0.000 -0.000 0.000 3/30720 940.0 0.509 0.509 0.477 0.000 -0.000 0.000 3/30720 950.0 0.504 0.504 0.473 0.000 -0.000 0.000 3/30720 960.0 0.499 0.499 0.468 0.000 -0.000 0.000 3/30720 970.0 0.495 0.495 0.464 0.000 -0.000 0.000 3/30720 980.0 0.490 0.490 0.460 0.000 -0.000 0.000 3/30720 990.0 0.486 0.486 0.456 0.000 -0.000 0.000 3/30720 1000.0 0.481 0.481 0.452 0.000 -0.000 0.000 3/30720 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:32:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|