----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:36:04]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4bm (100) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.108112000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.108112000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.853749349999999 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.43526323763474 14.007 2 N 0.00000000000000 0.50000000000000 0.43526323763474 14.007 *3 N 0.17970058621986 0.92033020361573 0.00677827666968 14.007 4 N 0.82029941378014 0.07966979638428 0.00677827666968 14.007 5 N 0.92033020361573 0.82029941378014 0.00677827666968 14.007 6 N 0.07966979638428 0.17970058621986 0.00677827666968 14.007 7 N 0.57966979638427 0.32029941378014 0.00677827666968 14.007 8 N 0.67970058621986 0.57966979638427 0.00677827666968 14.007 9 N 0.32029941378014 0.42033020361572 0.00677827666968 14.007 10 N 0.42033020361572 0.67970058621986 0.00677827666968 14.007 *11 N 0.84641568948791 0.34641568948791 0.05830673103624 14.007 12 N 0.65358431051209 0.84641568948791 0.05830673103624 14.007 13 N 0.34641568948791 0.15358431051210 0.05830673103624 14.007 14 N 0.15358431051210 0.65358431051209 0.05830673103624 14.007 *15 N 0.57590446743745 0.72906192363888 0.54003892941863 14.007 16 N 0.27093807636112 0.57590446743745 0.54003892941863 14.007 17 N 0.72906192363888 0.42409553256255 0.54003892941863 14.007 18 N 0.42409553256255 0.27093807636112 0.54003892941863 14.007 19 N 0.92409553256255 0.22906192363888 0.54003892941863 14.007 20 N 0.07590446743745 0.77093807636112 0.54003892941863 14.007 21 N 0.77093807636112 0.92409553256255 0.54003892941863 14.007 22 N 0.22906192363888 0.07590446743745 0.54003892941863 14.007 *23 Si 0.11738370082561 0.61738370082561 0.40492453308317 28.085 24 Si 0.38261629917439 0.11738370082561 0.40492453308317 28.085 25 Si 0.61738370082561 0.88261629917439 0.40492453308317 28.085 26 Si 0.88261629917439 0.38261629917439 0.40492453308317 28.085 *27 Si 0.20883858848243 0.07912716351441 0.89475574909539 28.085 28 Si 0.79116141151758 0.92087283648559 0.89475574909539 28.085 29 Si 0.07912716351441 0.79116141151758 0.89475574909539 28.085 30 Si 0.92087283648559 0.20883858848243 0.89475574909539 28.085 31 Si 0.42087283648558 0.29116141151758 0.89475574909539 28.085 32 Si 0.70883858848242 0.42087283648558 0.89475574909539 28.085 33 Si 0.29116141151758 0.57912716351441 0.89475574909539 28.085 34 Si 0.57912716351441 0.70883858848242 0.89475574909539 28.085 *35 Pr 0.00000000000000 0.00000000000000 0.35224766274542 140.908 36 Pr 0.50000000000000 0.50000000000000 0.35224766274542 140.908 *37 Pr 0.68191607190247 0.18191607190247 0.36955736532312 140.908 38 Pr 0.81808392809753 0.68191607190247 0.36955736532312 140.908 39 Pr 0.18191607190247 0.31808392809753 0.36955736532312 140.908 40 Pr 0.31808392809753 0.81808392809753 0.36955736532312 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.108112000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.108112000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.853749349999999 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.43526323763474 14.007 > 1 2 N 0.00000000000000 0.50000000000000 0.43526323763474 14.007 > 2 *3 N 0.17970058621986 0.92033020361573 0.00677827666968 14.007 > 3 4 N 0.82029941378014 0.07966979638428 0.00677827666968 14.007 > 4 5 N 0.92033020361573 0.82029941378014 0.00677827666968 14.007 > 5 6 N 0.07966979638428 0.17970058621986 0.00677827666968 14.007 > 6 7 N 0.57966979638427 0.32029941378014 0.00677827666968 14.007 > 7 8 N 0.67970058621986 0.57966979638427 0.00677827666968 14.007 > 8 9 N 0.32029941378014 0.42033020361572 0.00677827666968 14.007 > 9 10 N 0.42033020361572 0.67970058621986 0.00677827666968 14.007 > 10 *11 N 0.84641568948791 0.34641568948791 0.05830673103624 14.007 > 11 12 N 0.65358431051209 0.84641568948791 0.05830673103624 14.007 > 12 13 N 0.34641568948791 0.15358431051210 0.05830673103624 14.007 > 13 14 N 0.15358431051210 0.65358431051209 0.05830673103624 14.007 > 14 *15 N 0.57590446743745 0.72906192363888 0.54003892941863 14.007 > 15 16 N 0.27093807636112 0.57590446743745 0.54003892941863 14.007 > 16 17 N 0.72906192363888 0.42409553256255 0.54003892941863 14.007 > 17 18 N 0.42409553256255 0.27093807636112 0.54003892941863 14.007 > 18 19 N 0.92409553256255 0.22906192363888 0.54003892941863 14.007 > 19 20 N 0.07590446743745 0.77093807636112 0.54003892941863 14.007 > 20 21 N 0.77093807636112 0.92409553256255 0.54003892941863 14.007 > 21 22 N 0.22906192363888 0.07590446743745 0.54003892941863 14.007 > 22 *23 Si 0.11738370082561 0.61738370082561 0.40492453308317 28.085 > 23 24 Si 0.38261629917439 0.11738370082561 0.40492453308317 28.085 > 24 25 Si 0.61738370082561 0.88261629917439 0.40492453308317 28.085 > 25 26 Si 0.88261629917439 0.38261629917439 0.40492453308317 28.085 > 26 *27 Si 0.20883858848243 0.07912716351441 0.89475574909539 28.085 > 27 28 Si 0.79116141151758 0.92087283648559 0.89475574909539 28.085 > 28 29 Si 0.07912716351441 0.79116141151758 0.89475574909539 28.085 > 29 30 Si 0.92087283648559 0.20883858848243 0.89475574909539 28.085 > 30 31 Si 0.42087283648558 0.29116141151758 0.89475574909539 28.085 > 31 32 Si 0.70883858848242 0.42087283648558 0.89475574909539 28.085 > 32 33 Si 0.29116141151758 0.57912716351441 0.89475574909539 28.085 > 33 34 Si 0.57912716351441 0.70883858848242 0.89475574909539 28.085 > 34 *35 Pr 0.00000000000000 0.00000000000000 0.35224766274542 140.908 > 35 36 Pr 0.50000000000000 0.50000000000000 0.35224766274542 140.908 > 36 *37 Pr 0.68191607190247 0.18191607190247 0.36955736532312 140.908 > 37 38 Pr 0.81808392809753 0.68191607190247 0.36955736532312 140.908 > 38 39 Pr 0.18191607190247 0.31808392809753 0.36955736532312 140.908 > 39 40 Pr 0.31808392809753 0.81808392809753 0.36955736532312 140.908 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.108112000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.108112000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.561248049999998 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.14508774587825 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.47842107921158 14.007 > 1 3 N 0.50000000000000 0.00000000000000 0.81175441254491 14.007 > 1 4 N 0.00000000000000 0.50000000000000 0.14508774587825 14.007 > 2 5 N 0.00000000000000 0.50000000000000 0.47842107921158 14.007 > 2 6 N 0.00000000000000 0.50000000000000 0.81175441254491 14.007 > 2 *7 N 0.17970058621986 0.92033020361573 0.00225942555656 14.007 > 3 8 N 0.17970058621986 0.92033020361573 0.33559275888989 14.007 > 3 9 N 0.17970058621986 0.92033020361573 0.66892609222323 14.007 > 3 10 N 0.82029941378014 0.07966979638428 0.00225942555656 14.007 > 4 11 N 0.82029941378014 0.07966979638428 0.33559275888989 14.007 > 4 12 N 0.82029941378014 0.07966979638428 0.66892609222323 14.007 > 4 13 N 0.92033020361573 0.82029941378014 0.00225942555656 14.007 > 5 14 N 0.92033020361573 0.82029941378014 0.33559275888989 14.007 > 5 15 N 0.92033020361573 0.82029941378014 0.66892609222323 14.007 > 5 16 N 0.07966979638428 0.17970058621986 0.00225942555656 14.007 > 6 17 N 0.07966979638428 0.17970058621986 0.33559275888989 14.007 > 6 18 N 0.07966979638428 0.17970058621986 0.66892609222323 14.007 > 6 19 N 0.57966979638427 0.32029941378014 0.00225942555656 14.007 > 7 20 N 0.57966979638427 0.32029941378014 0.33559275888989 14.007 > 7 21 N 0.57966979638427 0.32029941378014 0.66892609222323 14.007 > 7 22 N 0.67970058621986 0.57966979638427 0.00225942555656 14.007 > 8 23 N 0.67970058621986 0.57966979638427 0.33559275888989 14.007 > 8 24 N 0.67970058621986 0.57966979638427 0.66892609222323 14.007 > 8 25 N 0.32029941378014 0.42033020361572 0.00225942555656 14.007 > 9 26 N 0.32029941378014 0.42033020361572 0.33559275888989 14.007 > 9 27 N 0.32029941378014 0.42033020361572 0.66892609222323 14.007 > 9 28 N 0.42033020361572 0.67970058621986 0.00225942555656 14.007 > 10 29 N 0.42033020361572 0.67970058621986 0.33559275888989 14.007 > 10 30 N 0.42033020361572 0.67970058621986 0.66892609222323 14.007 > 10 *31 N 0.84641568948791 0.34641568948791 0.01943557701208 14.007 > 11 32 N 0.84641568948791 0.34641568948791 0.35276891034541 14.007 > 11 33 N 0.84641568948791 0.34641568948791 0.68610224367875 14.007 > 11 34 N 0.65358431051209 0.84641568948791 0.01943557701208 14.007 > 12 35 N 0.65358431051209 0.84641568948791 0.35276891034541 14.007 > 12 36 N 0.65358431051209 0.84641568948791 0.68610224367875 14.007 > 12 37 N 0.34641568948791 0.15358431051210 0.01943557701208 14.007 > 13 38 N 0.34641568948791 0.15358431051210 0.35276891034541 14.007 > 13 39 N 0.34641568948791 0.15358431051210 0.68610224367875 14.007 > 13 40 N 0.15358431051210 0.65358431051209 0.01943557701208 14.007 > 14 41 N 0.15358431051210 0.65358431051209 0.35276891034541 14.007 > 14 42 N 0.15358431051210 0.65358431051209 0.68610224367875 14.007 > 14 *43 N 0.57590446743745 0.72906192363888 0.18001297647288 14.007 > 15 44 N 0.57590446743745 0.72906192363888 0.51334630980621 14.007 > 15 45 N 0.57590446743745 0.72906192363888 0.84667964313954 14.007 > 15 46 N 0.27093807636112 0.57590446743745 0.18001297647288 14.007 > 16 47 N 0.27093807636112 0.57590446743745 0.51334630980621 14.007 > 16 48 N 0.27093807636112 0.57590446743745 0.84667964313954 14.007 > 16 49 N 0.72906192363888 0.42409553256255 0.18001297647288 14.007 > 17 50 N 0.72906192363888 0.42409553256255 0.51334630980621 14.007 > 17 51 N 0.72906192363888 0.42409553256255 0.84667964313954 14.007 > 17 52 N 0.42409553256255 0.27093807636112 0.18001297647288 14.007 > 18 53 N 0.42409553256255 0.27093807636112 0.51334630980621 14.007 > 18 54 N 0.42409553256255 0.27093807636112 0.84667964313954 14.007 > 18 55 N 0.92409553256255 0.22906192363888 0.18001297647288 14.007 > 19 56 N 0.92409553256255 0.22906192363888 0.51334630980621 14.007 > 19 57 N 0.92409553256255 0.22906192363888 0.84667964313954 14.007 > 19 58 N 0.07590446743745 0.77093807636112 0.18001297647288 14.007 > 20 59 N 0.07590446743745 0.77093807636112 0.51334630980621 14.007 > 20 60 N 0.07590446743745 0.77093807636112 0.84667964313954 14.007 > 20 61 N 0.77093807636112 0.92409553256255 0.18001297647288 14.007 > 21 62 N 0.77093807636112 0.92409553256255 0.51334630980621 14.007 > 21 63 N 0.77093807636112 0.92409553256255 0.84667964313954 14.007 > 21 64 N 0.22906192363888 0.07590446743745 0.18001297647288 14.007 > 22 65 N 0.22906192363888 0.07590446743745 0.51334630980621 14.007 > 22 66 N 0.22906192363888 0.07590446743745 0.84667964313954 14.007 > 22 *67 Si 0.11738370082561 0.61738370082561 0.13497484436106 28.085 > 23 68 Si 0.11738370082561 0.61738370082561 0.46830817769439 28.085 > 23 69 Si 0.11738370082561 0.61738370082561 0.80164151102773 28.085 > 23 70 Si 0.38261629917439 0.11738370082561 0.13497484436106 28.085 > 24 71 Si 0.38261629917439 0.11738370082561 0.46830817769439 28.085 > 24 72 Si 0.38261629917439 0.11738370082561 0.80164151102773 28.085 > 24 73 Si 0.61738370082561 0.88261629917439 0.13497484436106 28.085 > 25 74 Si 0.61738370082561 0.88261629917439 0.46830817769439 28.085 > 25 75 Si 0.61738370082561 0.88261629917439 0.80164151102773 28.085 > 25 76 Si 0.88261629917439 0.38261629917439 0.13497484436106 28.085 > 26 77 Si 0.88261629917439 0.38261629917439 0.46830817769439 28.085 > 26 78 Si 0.88261629917439 0.38261629917439 0.80164151102773 28.085 > 26 *79 Si 0.20883858848243 0.07912716351441 0.29825191636513 28.085 > 27 80 Si 0.20883858848243 0.07912716351441 0.63158524969846 28.085 > 27 81 Si 0.20883858848243 0.07912716351441 0.96491858303180 28.085 > 27 82 Si 0.79116141151758 0.92087283648559 0.29825191636513 28.085 > 28 83 Si 0.79116141151758 0.92087283648559 0.63158524969846 28.085 > 28 84 Si 0.79116141151758 0.92087283648559 0.96491858303180 28.085 > 28 85 Si 0.07912716351441 0.79116141151758 0.29825191636513 28.085 > 29 86 Si 0.07912716351441 0.79116141151758 0.63158524969846 28.085 > 29 87 Si 0.07912716351441 0.79116141151758 0.96491858303180 28.085 > 29 88 Si 0.92087283648559 0.20883858848243 0.29825191636513 28.085 > 30 89 Si 0.92087283648559 0.20883858848243 0.63158524969846 28.085 > 30 90 Si 0.92087283648559 0.20883858848243 0.96491858303180 28.085 > 30 91 Si 0.42087283648558 0.29116141151758 0.29825191636513 28.085 > 31 92 Si 0.42087283648558 0.29116141151758 0.63158524969846 28.085 > 31 93 Si 0.42087283648558 0.29116141151758 0.96491858303180 28.085 > 31 94 Si 0.70883858848242 0.42087283648558 0.29825191636513 28.085 > 32 95 Si 0.70883858848242 0.42087283648558 0.63158524969846 28.085 > 32 96 Si 0.70883858848242 0.42087283648558 0.96491858303180 28.085 > 32 97 Si 0.29116141151758 0.57912716351441 0.29825191636513 28.085 > 33 98 Si 0.29116141151758 0.57912716351441 0.63158524969846 28.085 > 33 99 Si 0.29116141151758 0.57912716351441 0.96491858303180 28.085 > 33 100 Si 0.57912716351441 0.70883858848242 0.29825191636513 28.085 > 34 101 Si 0.57912716351441 0.70883858848242 0.63158524969846 28.085 > 34 102 Si 0.57912716351441 0.70883858848242 0.96491858303180 28.085 > 34 *103 Pr 0.00000000000000 0.00000000000000 0.11741588758181 140.908 > 35 104 Pr 0.00000000000000 0.00000000000000 0.45074922091514 140.908 > 35 105 Pr 0.00000000000000 0.00000000000000 0.78408255424847 140.908 > 35 106 Pr 0.50000000000000 0.50000000000000 0.11741588758181 140.908 > 36 107 Pr 0.50000000000000 0.50000000000000 0.45074922091514 140.908 > 36 108 Pr 0.50000000000000 0.50000000000000 0.78408255424847 140.908 > 36 *109 Pr 0.68191607190247 0.18191607190247 0.12318578844104 140.908 > 37 110 Pr 0.68191607190247 0.18191607190247 0.45651912177437 140.908 > 37 111 Pr 0.68191607190247 0.18191607190247 0.78985245510771 140.908 > 37 112 Pr 0.81808392809753 0.68191607190247 0.12318578844104 140.908 > 38 113 Pr 0.81808392809753 0.68191607190247 0.45651912177437 140.908 > 38 114 Pr 0.81808392809753 0.68191607190247 0.78985245510771 140.908 > 38 115 Pr 0.18191607190247 0.31808392809753 0.12318578844104 140.908 > 39 116 Pr 0.18191607190247 0.31808392809753 0.45651912177437 140.908 > 39 117 Pr 0.18191607190247 0.31808392809753 0.78985245510771 140.908 > 39 118 Pr 0.31808392809753 0.81808392809753 0.12318578844104 140.908 > 40 119 Pr 0.31808392809753 0.81808392809753 0.45651912177437 140.908 > 40 120 Pr 0.31808392809753 0.81808392809753 0.78985245510771 140.908 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6448251 0.0000000 0.0000000 0.0000000 5.6448251 0.0000000 0.0000000 0.0000000 5.2997685 -------------------------- Born effective charges -------------------------- 1 N -3.8389388 0.6606514 -0.0000000 0.6606514 -3.8389388 0.0000000 0.0000000 0.0000000 -1.2408755 2 N -3.8389388 -0.6606514 -0.0000000 -0.6606514 -3.8389388 0.0000000 0.0000000 0.0000000 -1.2408755 3 N -2.4879386 0.0034554 -0.1868991 -0.0688724 -3.3564421 0.1850129 -0.0705024 0.1929629 -2.5843958 4 N -2.4879386 0.0034554 0.1868991 -0.0688724 -3.3564421 -0.1850129 0.0705024 -0.1929629 -2.5843958 5 N -3.3564421 0.0688724 0.1850129 -0.0034554 -2.4879386 0.1868991 0.1929629 0.0705024 -2.5843958 6 N -3.3564421 0.0688724 -0.1850129 -0.0034554 -2.4879386 -0.1868991 -0.1929629 -0.0705024 -2.5843958 7 N -3.3564421 -0.0688724 -0.1850129 0.0034554 -2.4879386 0.1868991 -0.1929629 0.0705024 -2.5843958 8 N -2.4879386 -0.0034554 -0.1868991 0.0688724 -3.3564421 -0.1850129 -0.0705024 -0.1929629 -2.5843958 9 N -2.4879386 -0.0034554 0.1868991 0.0688724 -3.3564421 0.1850129 0.0705024 0.1929629 -2.5843958 10 N -3.3564421 -0.0688724 0.1850129 0.0034554 -2.4879386 -0.1868991 0.1929629 -0.0705024 -2.5843958 11 N -2.4100239 0.5018931 -0.2513609 0.5018931 -2.4100239 -0.2513609 -0.1606594 -0.1606594 -3.0417443 12 N -2.4100239 -0.5018931 0.2513609 -0.5018931 -2.4100239 -0.2513609 0.1606594 -0.1606594 -3.0417443 13 N -2.4100239 -0.5018931 -0.2513609 -0.5018931 -2.4100239 0.2513609 -0.1606594 0.1606594 -3.0417443 14 N -2.4100239 0.5018931 0.2513609 0.5018931 -2.4100239 0.2513609 0.1606594 0.1606594 -3.0417443 15 N -2.5371249 -0.2708232 0.0963127 -0.2166222 -2.7463960 0.2849727 0.0360377 0.2848965 -3.0145639 16 N -2.7463960 0.2166222 -0.2849727 0.2708232 -2.5371249 0.0963127 -0.2848965 0.0360377 -3.0145639 17 N -2.7463960 0.2166222 0.2849727 0.2708232 -2.5371249 -0.0963127 0.2848965 -0.0360377 -3.0145639 18 N -2.5371249 -0.2708232 -0.0963127 -0.2166222 -2.7463960 -0.2849727 -0.0360377 -0.2848965 -3.0145639 19 N -2.5371249 0.2708232 -0.0963127 0.2166222 -2.7463960 0.2849727 -0.0360377 0.2848965 -3.0145639 20 N -2.5371249 0.2708232 0.0963127 0.2166222 -2.7463960 -0.2849727 0.0360377 -0.2848965 -3.0145639 21 N -2.7463960 -0.2166222 -0.2849727 -0.2708232 -2.5371249 -0.0963127 -0.2848965 -0.0360377 -3.0145639 22 N -2.7463960 -0.2166222 0.2849727 -0.2708232 -2.5371249 0.0963127 0.2848965 0.0360377 -3.0145639 23 Si 3.5281062 0.4617793 -0.1034403 0.4617793 3.5281062 -0.1034403 -0.0167413 -0.0167413 2.7310960 24 Si 3.5281062 -0.4617793 0.1034403 -0.4617793 3.5281062 -0.1034403 0.0167413 -0.0167413 2.7310960 25 Si 3.5281062 -0.4617793 -0.1034403 -0.4617793 3.5281062 0.1034403 -0.0167413 0.0167413 2.7310960 26 Si 3.5281062 0.4617793 0.1034403 0.4617793 3.5281062 0.1034403 0.0167413 0.0167413 2.7310960 27 Si 2.6768726 0.2428536 -0.3411840 0.4600260 3.2132909 0.0456888 -0.2899636 0.0460276 3.6362183 28 Si 2.6768726 0.2428536 0.3411840 0.4600260 3.2132909 -0.0456888 0.2899636 -0.0460276 3.6362183 29 Si 3.2132909 -0.4600260 0.0456888 -0.2428536 2.6768726 0.3411840 0.0460276 0.2899636 3.6362183 30 Si 3.2132909 -0.4600260 -0.0456888 -0.2428536 2.6768726 -0.3411840 -0.0460276 -0.2899636 3.6362183 31 Si 3.2132909 0.4600260 -0.0456888 0.2428536 2.6768726 0.3411840 -0.0460276 0.2899636 3.6362183 32 Si 2.6768726 -0.2428536 -0.3411840 -0.4600260 3.2132909 -0.0456888 -0.2899636 -0.0460276 3.6362183 33 Si 2.6768726 -0.2428536 0.3411840 -0.4600260 3.2132909 0.0456888 0.2899636 0.0460276 3.6362183 34 Si 3.2132909 0.4600260 0.0456888 0.2428536 2.6768726 -0.3411840 0.0460276 -0.2899636 3.6362183 35 Pr 3.8246828 0.0409885 -0.0000000 -0.0409885 3.8246828 0.0000000 0.0000000 0.0000000 3.3354559 36 Pr 3.8246828 -0.0409885 -0.0000000 0.0409885 3.8246828 0.0000000 0.0000000 0.0000000 3.3354559 37 Pr 4.1267837 -0.2617221 -0.1911540 -0.2617221 4.1267837 -0.1911540 -0.1996358 -0.1996358 3.1888408 38 Pr 4.1267837 0.2617221 0.1911540 0.2617221 4.1267837 -0.1911540 0.1996358 -0.1996358 3.1888408 39 Pr 4.1267837 0.2617221 -0.1911540 0.2617221 4.1267837 0.1911540 -0.1996358 0.1996358 3.1888408 40 Pr 4.1267837 -0.2617221 0.1911540 -0.2617221 4.1267837 0.1911540 0.1996358 0.1996358 3.1888408 ---------------------------------------------------------------------------- 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: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2773 Number of blocks in projector: 2773 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1188 Use submatrix version of eigh solver. (1) Block: 500 / 1188 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1188 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1188 / 1188 (1) 176 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 626 Use submatrix version of eigh solver. (1) Block: 500 / 626 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 626 / 626 (1) 116 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 615 Use submatrix version of eigh solver. (1) Block: 500 / 615 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 615 / 615 (1) 106 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 344 Use standard eigh solver. Tree of FC basis block matrices: - (2773, 2725), data: False |-- (344, 336), data: True |-- (615, 604), data: False |-- (615, 9), data: (615, 20) @ (20, 9) |-- (115, 106), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (626, 615), data: False |-- (626, 10), data: (626, 21) @ (21, 10) |-- (126, 116), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (1188, 1170), data: False |-- (1188, 30), data: (1188, 48) @ (48, 30) |-- (188, 176), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 640 - Time: 0.882 Solver_block: 200 / 640 - Time: 0.758 Solver_block: 300 / 640 - Time: 0.753 Solver_block: 400 / 640 - Time: 0.774 Solver_block: 500 / 640 - Time: 0.767 Solver_block: 600 / 640 - Time: 0.758 Solver_block: 640 / 640 - Time: 0.390 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.195 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2773 Number of blocks in projector: 2773 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1188 Use submatrix version of eigh solver. (1) Block: 500 / 1188 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1188 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1188 / 1188 (1) 176 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 626 Use submatrix version of eigh solver. (1) Block: 500 / 626 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 626 / 626 (1) 116 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 615 Use submatrix version of eigh solver. (1) Block: 500 / 615 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 21 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 615 / 615 (1) 106 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 344 Use standard eigh solver. Tree of FC basis block matrices: - (2773, 2725), data: False |-- (344, 336), data: True |-- (615, 604), data: False |-- (615, 9), data: (615, 20) @ (20, 9) |-- (115, 106), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (626, 615), data: False |-- (626, 10), data: (626, 21) @ (21, 10) |-- (126, 116), data: True |-- (500, 489), data: False |-- (500, 10), data: (500, 21) @ (21, 10) |-- (250, 240), data: True |-- (250, 239), data: True |-- (1188, 1170), data: False |-- (1188, 30), data: (1188, 48) @ (48, 30) |-- (188, 176), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:36:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:36:39]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4bm (100) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.108112000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.108112000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.853749349999999 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.43526323763474 14.007 2 N 0.00000000000000 0.50000000000000 0.43526323763474 14.007 3 N 0.17970058621986 0.92033020361573 0.00677827666968 14.007 4 N 0.82029941378014 0.07966979638428 0.00677827666968 14.007 5 N 0.92033020361573 0.82029941378014 0.00677827666968 14.007 6 N 0.07966979638428 0.17970058621986 0.00677827666968 14.007 7 N 0.57966979638427 0.32029941378014 0.00677827666968 14.007 8 N 0.67970058621986 0.57966979638427 0.00677827666968 14.007 9 N 0.32029941378014 0.42033020361572 0.00677827666968 14.007 10 N 0.42033020361572 0.67970058621986 0.00677827666968 14.007 11 N 0.84641568948791 0.34641568948791 0.05830673103624 14.007 12 N 0.65358431051209 0.84641568948791 0.05830673103624 14.007 13 N 0.34641568948791 0.15358431051210 0.05830673103624 14.007 14 N 0.15358431051210 0.65358431051209 0.05830673103624 14.007 15 N 0.57590446743745 0.72906192363888 0.54003892941863 14.007 16 N 0.27093807636112 0.57590446743745 0.54003892941863 14.007 17 N 0.72906192363888 0.42409553256255 0.54003892941863 14.007 18 N 0.42409553256255 0.27093807636112 0.54003892941863 14.007 19 N 0.92409553256255 0.22906192363888 0.54003892941863 14.007 20 N 0.07590446743745 0.77093807636112 0.54003892941863 14.007 21 N 0.77093807636112 0.92409553256255 0.54003892941863 14.007 22 N 0.22906192363888 0.07590446743745 0.54003892941863 14.007 23 Si 0.11738370082561 0.61738370082561 0.40492453308317 28.085 24 Si 0.38261629917439 0.11738370082561 0.40492453308317 28.085 25 Si 0.61738370082561 0.88261629917439 0.40492453308317 28.085 26 Si 0.88261629917439 0.38261629917439 0.40492453308317 28.085 27 Si 0.20883858848243 0.07912716351441 0.89475574909539 28.085 28 Si 0.79116141151758 0.92087283648559 0.89475574909539 28.085 29 Si 0.07912716351441 0.79116141151758 0.89475574909539 28.085 30 Si 0.92087283648559 0.20883858848243 0.89475574909539 28.085 31 Si 0.42087283648558 0.29116141151758 0.89475574909539 28.085 32 Si 0.70883858848242 0.42087283648558 0.89475574909539 28.085 33 Si 0.29116141151758 0.57912716351441 0.89475574909539 28.085 34 Si 0.57912716351441 0.70883858848242 0.89475574909539 28.085 35 Pr 0.00000000000000 0.00000000000000 0.35224766274542 140.908 36 Pr 0.50000000000000 0.50000000000000 0.35224766274542 140.908 37 Pr 0.68191607190247 0.18191607190247 0.36955736532312 140.908 38 Pr 0.81808392809753 0.68191607190247 0.36955736532312 140.908 39 Pr 0.18191607190247 0.31808392809753 0.36955736532312 140.908 40 Pr 0.31808392809753 0.81808392809753 0.36955736532312 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.108112000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.108112000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.561248049999998 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.14508774587825 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.47842107921158 14.007 > 1 3 N 0.50000000000000 0.00000000000000 0.81175441254491 14.007 > 1 4 N 0.00000000000000 0.50000000000000 0.14508774587825 14.007 > 4 5 N 0.00000000000000 0.50000000000000 0.47842107921158 14.007 > 4 6 N 0.00000000000000 0.50000000000000 0.81175441254491 14.007 > 4 7 N 0.17970058621986 0.92033020361573 0.00225942555656 14.007 > 7 8 N 0.17970058621986 0.92033020361573 0.33559275888989 14.007 > 7 9 N 0.17970058621986 0.92033020361573 0.66892609222323 14.007 > 7 10 N 0.82029941378014 0.07966979638428 0.00225942555656 14.007 > 10 11 N 0.82029941378014 0.07966979638428 0.33559275888989 14.007 > 10 12 N 0.82029941378014 0.07966979638428 0.66892609222323 14.007 > 10 13 N 0.92033020361573 0.82029941378014 0.00225942555656 14.007 > 13 14 N 0.92033020361573 0.82029941378014 0.33559275888989 14.007 > 13 15 N 0.92033020361573 0.82029941378014 0.66892609222323 14.007 > 13 16 N 0.07966979638428 0.17970058621986 0.00225942555656 14.007 > 16 17 N 0.07966979638428 0.17970058621986 0.33559275888989 14.007 > 16 18 N 0.07966979638428 0.17970058621986 0.66892609222323 14.007 > 16 19 N 0.57966979638427 0.32029941378014 0.00225942555656 14.007 > 19 20 N 0.57966979638427 0.32029941378014 0.33559275888989 14.007 > 19 21 N 0.57966979638427 0.32029941378014 0.66892609222323 14.007 > 19 22 N 0.67970058621986 0.57966979638427 0.00225942555656 14.007 > 22 23 N 0.67970058621986 0.57966979638427 0.33559275888989 14.007 > 22 24 N 0.67970058621986 0.57966979638427 0.66892609222323 14.007 > 22 25 N 0.32029941378014 0.42033020361572 0.00225942555656 14.007 > 25 26 N 0.32029941378014 0.42033020361572 0.33559275888989 14.007 > 25 27 N 0.32029941378014 0.42033020361572 0.66892609222323 14.007 > 25 28 N 0.42033020361572 0.67970058621986 0.00225942555656 14.007 > 28 29 N 0.42033020361572 0.67970058621986 0.33559275888989 14.007 > 28 30 N 0.42033020361572 0.67970058621986 0.66892609222323 14.007 > 28 31 N 0.84641568948791 0.34641568948791 0.01943557701208 14.007 > 31 32 N 0.84641568948791 0.34641568948791 0.35276891034541 14.007 > 31 33 N 0.84641568948791 0.34641568948791 0.68610224367875 14.007 > 31 34 N 0.65358431051209 0.84641568948791 0.01943557701208 14.007 > 34 35 N 0.65358431051209 0.84641568948791 0.35276891034541 14.007 > 34 36 N 0.65358431051209 0.84641568948791 0.68610224367875 14.007 > 34 37 N 0.34641568948791 0.15358431051210 0.01943557701208 14.007 > 37 38 N 0.34641568948791 0.15358431051210 0.35276891034541 14.007 > 37 39 N 0.34641568948791 0.15358431051210 0.68610224367875 14.007 > 37 40 N 0.15358431051210 0.65358431051209 0.01943557701208 14.007 > 40 41 N 0.15358431051210 0.65358431051209 0.35276891034541 14.007 > 40 42 N 0.15358431051210 0.65358431051209 0.68610224367875 14.007 > 40 43 N 0.57590446743745 0.72906192363888 0.18001297647288 14.007 > 43 44 N 0.57590446743745 0.72906192363888 0.51334630980621 14.007 > 43 45 N 0.57590446743745 0.72906192363888 0.84667964313954 14.007 > 43 46 N 0.27093807636112 0.57590446743745 0.18001297647288 14.007 > 46 47 N 0.27093807636112 0.57590446743745 0.51334630980621 14.007 > 46 48 N 0.27093807636112 0.57590446743745 0.84667964313954 14.007 > 46 49 N 0.72906192363888 0.42409553256255 0.18001297647288 14.007 > 49 50 N 0.72906192363888 0.42409553256255 0.51334630980621 14.007 > 49 51 N 0.72906192363888 0.42409553256255 0.84667964313954 14.007 > 49 52 N 0.42409553256255 0.27093807636112 0.18001297647288 14.007 > 52 53 N 0.42409553256255 0.27093807636112 0.51334630980621 14.007 > 52 54 N 0.42409553256255 0.27093807636112 0.84667964313954 14.007 > 52 55 N 0.92409553256255 0.22906192363888 0.18001297647288 14.007 > 55 56 N 0.92409553256255 0.22906192363888 0.51334630980621 14.007 > 55 57 N 0.92409553256255 0.22906192363888 0.84667964313954 14.007 > 55 58 N 0.07590446743745 0.77093807636112 0.18001297647288 14.007 > 58 59 N 0.07590446743745 0.77093807636112 0.51334630980621 14.007 > 58 60 N 0.07590446743745 0.77093807636112 0.84667964313954 14.007 > 58 61 N 0.77093807636112 0.92409553256255 0.18001297647288 14.007 > 61 62 N 0.77093807636112 0.92409553256255 0.51334630980621 14.007 > 61 63 N 0.77093807636112 0.92409553256255 0.84667964313954 14.007 > 61 64 N 0.22906192363888 0.07590446743745 0.18001297647288 14.007 > 64 65 N 0.22906192363888 0.07590446743745 0.51334630980621 14.007 > 64 66 N 0.22906192363888 0.07590446743745 0.84667964313954 14.007 > 64 67 Si 0.11738370082561 0.61738370082561 0.13497484436106 28.085 > 67 68 Si 0.11738370082561 0.61738370082561 0.46830817769439 28.085 > 67 69 Si 0.11738370082561 0.61738370082561 0.80164151102773 28.085 > 67 70 Si 0.38261629917439 0.11738370082561 0.13497484436106 28.085 > 70 71 Si 0.38261629917439 0.11738370082561 0.46830817769439 28.085 > 70 72 Si 0.38261629917439 0.11738370082561 0.80164151102773 28.085 > 70 73 Si 0.61738370082561 0.88261629917439 0.13497484436106 28.085 > 73 74 Si 0.61738370082561 0.88261629917439 0.46830817769439 28.085 > 73 75 Si 0.61738370082561 0.88261629917439 0.80164151102773 28.085 > 73 76 Si 0.88261629917439 0.38261629917439 0.13497484436106 28.085 > 76 77 Si 0.88261629917439 0.38261629917439 0.46830817769439 28.085 > 76 78 Si 0.88261629917439 0.38261629917439 0.80164151102773 28.085 > 76 79 Si 0.20883858848243 0.07912716351441 0.29825191636513 28.085 > 79 80 Si 0.20883858848243 0.07912716351441 0.63158524969846 28.085 > 79 81 Si 0.20883858848243 0.07912716351441 0.96491858303180 28.085 > 79 82 Si 0.79116141151758 0.92087283648559 0.29825191636513 28.085 > 82 83 Si 0.79116141151758 0.92087283648559 0.63158524969846 28.085 > 82 84 Si 0.79116141151758 0.92087283648559 0.96491858303180 28.085 > 82 85 Si 0.07912716351441 0.79116141151758 0.29825191636513 28.085 > 85 86 Si 0.07912716351441 0.79116141151758 0.63158524969846 28.085 > 85 87 Si 0.07912716351441 0.79116141151758 0.96491858303180 28.085 > 85 88 Si 0.92087283648559 0.20883858848243 0.29825191636513 28.085 > 88 89 Si 0.92087283648559 0.20883858848243 0.63158524969846 28.085 > 88 90 Si 0.92087283648559 0.20883858848243 0.96491858303180 28.085 > 88 91 Si 0.42087283648558 0.29116141151758 0.29825191636513 28.085 > 91 92 Si 0.42087283648558 0.29116141151758 0.63158524969846 28.085 > 91 93 Si 0.42087283648558 0.29116141151758 0.96491858303180 28.085 > 91 94 Si 0.70883858848242 0.42087283648558 0.29825191636513 28.085 > 94 95 Si 0.70883858848242 0.42087283648558 0.63158524969846 28.085 > 94 96 Si 0.70883858848242 0.42087283648558 0.96491858303180 28.085 > 94 97 Si 0.29116141151758 0.57912716351441 0.29825191636513 28.085 > 97 98 Si 0.29116141151758 0.57912716351441 0.63158524969846 28.085 > 97 99 Si 0.29116141151758 0.57912716351441 0.96491858303180 28.085 > 97 100 Si 0.57912716351441 0.70883858848242 0.29825191636513 28.085 > 100 101 Si 0.57912716351441 0.70883858848242 0.63158524969846 28.085 > 100 102 Si 0.57912716351441 0.70883858848242 0.96491858303180 28.085 > 100 103 Pr 0.00000000000000 0.00000000000000 0.11741588758181 140.908 > 103 104 Pr 0.00000000000000 0.00000000000000 0.45074922091514 140.908 > 103 105 Pr 0.00000000000000 0.00000000000000 0.78408255424847 140.908 > 103 106 Pr 0.50000000000000 0.50000000000000 0.11741588758181 140.908 > 106 107 Pr 0.50000000000000 0.50000000000000 0.45074922091514 140.908 > 106 108 Pr 0.50000000000000 0.50000000000000 0.78408255424847 140.908 > 106 109 Pr 0.68191607190247 0.18191607190247 0.12318578844104 140.908 > 109 110 Pr 0.68191607190247 0.18191607190247 0.45651912177437 140.908 > 109 111 Pr 0.68191607190247 0.18191607190247 0.78985245510771 140.908 > 109 112 Pr 0.81808392809753 0.68191607190247 0.12318578844104 140.908 > 112 113 Pr 0.81808392809753 0.68191607190247 0.45651912177437 140.908 > 112 114 Pr 0.81808392809753 0.68191607190247 0.78985245510771 140.908 > 112 115 Pr 0.18191607190247 0.31808392809753 0.12318578844104 140.908 > 115 116 Pr 0.18191607190247 0.31808392809753 0.45651912177437 140.908 > 115 117 Pr 0.18191607190247 0.31808392809753 0.78985245510771 140.908 > 115 118 Pr 0.31808392809753 0.81808392809753 0.12318578844104 140.908 > 118 119 Pr 0.31808392809753 0.81808392809753 0.45651912177437 140.908 > 118 120 Pr 0.31808392809753 0.81808392809753 0.78985245510771 140.908 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6448251 0.0000000 0.0000000 0.0000000 5.6448251 0.0000000 0.0000000 0.0000000 5.2997685 -------------------------- Born effective charges -------------------------- 1 N -3.8389388 0.6606514 -0.0000000 0.6606514 -3.8389388 0.0000000 0.0000000 0.0000000 -1.2408755 2 N -3.8389388 -0.6606514 -0.0000000 -0.6606514 -3.8389388 0.0000000 0.0000000 0.0000000 -1.2408755 3 N -2.4879386 0.0034554 -0.1868991 -0.0688724 -3.3564421 0.1850129 -0.0705024 0.1929629 -2.5843958 4 N -2.4879386 0.0034554 0.1868991 -0.0688724 -3.3564421 -0.1850129 0.0705024 -0.1929629 -2.5843958 5 N -3.3564421 0.0688724 0.1850129 -0.0034554 -2.4879386 0.1868991 0.1929629 0.0705024 -2.5843958 6 N -3.3564421 0.0688724 -0.1850129 -0.0034554 -2.4879386 -0.1868991 -0.1929629 -0.0705024 -2.5843958 7 N -3.3564421 -0.0688724 -0.1850129 0.0034554 -2.4879386 0.1868991 -0.1929629 0.0705024 -2.5843958 8 N -2.4879386 -0.0034554 -0.1868991 0.0688724 -3.3564421 -0.1850129 -0.0705024 -0.1929629 -2.5843958 9 N -2.4879386 -0.0034554 0.1868991 0.0688724 -3.3564421 0.1850129 0.0705024 0.1929629 -2.5843958 10 N -3.3564421 -0.0688724 0.1850129 0.0034554 -2.4879386 -0.1868991 0.1929629 -0.0705024 -2.5843958 11 N -2.4100239 0.5018931 -0.2513609 0.5018931 -2.4100239 -0.2513609 -0.1606594 -0.1606594 -3.0417443 12 N -2.4100239 -0.5018931 0.2513609 -0.5018931 -2.4100239 -0.2513609 0.1606594 -0.1606594 -3.0417443 13 N -2.4100239 -0.5018931 -0.2513609 -0.5018931 -2.4100239 0.2513609 -0.1606594 0.1606594 -3.0417443 14 N -2.4100239 0.5018931 0.2513609 0.5018931 -2.4100239 0.2513609 0.1606594 0.1606594 -3.0417443 15 N -2.5371249 -0.2708232 0.0963127 -0.2166222 -2.7463960 0.2849727 0.0360377 0.2848965 -3.0145639 16 N -2.7463960 0.2166222 -0.2849727 0.2708232 -2.5371249 0.0963127 -0.2848965 0.0360377 -3.0145639 17 N -2.7463960 0.2166222 0.2849727 0.2708232 -2.5371249 -0.0963127 0.2848965 -0.0360377 -3.0145639 18 N -2.5371249 -0.2708232 -0.0963127 -0.2166222 -2.7463960 -0.2849727 -0.0360377 -0.2848965 -3.0145639 19 N -2.5371249 0.2708232 -0.0963127 0.2166222 -2.7463960 0.2849727 -0.0360377 0.2848965 -3.0145639 20 N -2.5371249 0.2708232 0.0963127 0.2166222 -2.7463960 -0.2849727 0.0360377 -0.2848965 -3.0145639 21 N -2.7463960 -0.2166222 -0.2849727 -0.2708232 -2.5371249 -0.0963127 -0.2848965 -0.0360377 -3.0145639 22 N -2.7463960 -0.2166222 0.2849727 -0.2708232 -2.5371249 0.0963127 0.2848965 0.0360377 -3.0145639 23 Si 3.5281062 0.4617793 -0.1034403 0.4617793 3.5281062 -0.1034403 -0.0167413 -0.0167413 2.7310960 24 Si 3.5281062 -0.4617793 0.1034403 -0.4617793 3.5281062 -0.1034403 0.0167413 -0.0167413 2.7310960 25 Si 3.5281062 -0.4617793 -0.1034403 -0.4617793 3.5281062 0.1034403 -0.0167413 0.0167413 2.7310960 26 Si 3.5281062 0.4617793 0.1034403 0.4617793 3.5281062 0.1034403 0.0167413 0.0167413 2.7310960 27 Si 2.6768726 0.2428536 -0.3411840 0.4600260 3.2132909 0.0456888 -0.2899636 0.0460276 3.6362183 28 Si 2.6768726 0.2428536 0.3411840 0.4600260 3.2132909 -0.0456888 0.2899636 -0.0460276 3.6362183 29 Si 3.2132909 -0.4600260 0.0456888 -0.2428536 2.6768726 0.3411840 0.0460276 0.2899636 3.6362183 30 Si 3.2132909 -0.4600260 -0.0456888 -0.2428536 2.6768726 -0.3411840 -0.0460276 -0.2899636 3.6362183 31 Si 3.2132909 0.4600260 -0.0456888 0.2428536 2.6768726 0.3411840 -0.0460276 0.2899636 3.6362183 32 Si 2.6768726 -0.2428536 -0.3411840 -0.4600260 3.2132909 -0.0456888 -0.2899636 -0.0460276 3.6362183 33 Si 2.6768726 -0.2428536 0.3411840 -0.4600260 3.2132909 0.0456888 0.2899636 0.0460276 3.6362183 34 Si 3.2132909 0.4600260 0.0456888 0.2428536 2.6768726 -0.3411840 0.0460276 -0.2899636 3.6362183 35 Pr 3.8246828 0.0409885 -0.0000000 -0.0409885 3.8246828 0.0000000 0.0000000 0.0000000 3.3354559 36 Pr 3.8246828 -0.0409885 -0.0000000 0.0409885 3.8246828 0.0000000 0.0000000 0.0000000 3.3354559 37 Pr 4.1267837 -0.2617221 -0.1911540 -0.2617221 4.1267837 -0.1911540 -0.1996358 -0.1996358 3.1888408 38 Pr 4.1267837 0.2617221 0.1911540 0.2617221 4.1267837 -0.1911540 0.1996358 -0.1996358 3.1888408 39 Pr 4.1267837 0.2617221 -0.1911540 0.2617221 4.1267837 0.1911540 -0.1996358 0.1996358 3.1888408 40 Pr 4.1267837 -0.2617221 0.1911540 -0.2617221 4.1267837 0.1911540 0.1996358 0.1996358 3.1888408 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, 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[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, 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[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 103, 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[ 109, 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: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 02:37:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:37:11]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4bm (100) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.108112000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.108112000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.853749349999999 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.43526323763474 14.007 2 N 0.00000000000000 0.50000000000000 0.43526323763474 14.007 3 N 0.17970058621986 0.92033020361573 0.00677827666968 14.007 4 N 0.82029941378014 0.07966979638428 0.00677827666968 14.007 5 N 0.92033020361573 0.82029941378014 0.00677827666968 14.007 6 N 0.07966979638428 0.17970058621986 0.00677827666968 14.007 7 N 0.57966979638427 0.32029941378014 0.00677827666968 14.007 8 N 0.67970058621986 0.57966979638427 0.00677827666968 14.007 9 N 0.32029941378014 0.42033020361572 0.00677827666968 14.007 10 N 0.42033020361572 0.67970058621986 0.00677827666968 14.007 11 N 0.84641568948791 0.34641568948791 0.05830673103624 14.007 12 N 0.65358431051209 0.84641568948791 0.05830673103624 14.007 13 N 0.34641568948791 0.15358431051210 0.05830673103624 14.007 14 N 0.15358431051210 0.65358431051209 0.05830673103624 14.007 15 N 0.57590446743745 0.72906192363888 0.54003892941863 14.007 16 N 0.27093807636112 0.57590446743745 0.54003892941863 14.007 17 N 0.72906192363888 0.42409553256255 0.54003892941863 14.007 18 N 0.42409553256255 0.27093807636112 0.54003892941863 14.007 19 N 0.92409553256255 0.22906192363888 0.54003892941863 14.007 20 N 0.07590446743745 0.77093807636112 0.54003892941863 14.007 21 N 0.77093807636112 0.92409553256255 0.54003892941863 14.007 22 N 0.22906192363888 0.07590446743745 0.54003892941863 14.007 23 Si 0.11738370082561 0.61738370082561 0.40492453308317 28.085 24 Si 0.38261629917439 0.11738370082561 0.40492453308317 28.085 25 Si 0.61738370082561 0.88261629917439 0.40492453308317 28.085 26 Si 0.88261629917439 0.38261629917439 0.40492453308317 28.085 27 Si 0.20883858848243 0.07912716351441 0.89475574909539 28.085 28 Si 0.79116141151758 0.92087283648559 0.89475574909539 28.085 29 Si 0.07912716351441 0.79116141151758 0.89475574909539 28.085 30 Si 0.92087283648559 0.20883858848243 0.89475574909539 28.085 31 Si 0.42087283648558 0.29116141151758 0.89475574909539 28.085 32 Si 0.70883858848242 0.42087283648558 0.89475574909539 28.085 33 Si 0.29116141151758 0.57912716351441 0.89475574909539 28.085 34 Si 0.57912716351441 0.70883858848242 0.89475574909539 28.085 35 Pr 0.00000000000000 0.00000000000000 0.35224766274542 140.908 36 Pr 0.50000000000000 0.50000000000000 0.35224766274542 140.908 37 Pr 0.68191607190247 0.18191607190247 0.36955736532312 140.908 38 Pr 0.81808392809753 0.68191607190247 0.36955736532312 140.908 39 Pr 0.18191607190247 0.31808392809753 0.36955736532312 140.908 40 Pr 0.31808392809753 0.81808392809753 0.36955736532312 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.108112000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.108112000000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.561248049999998 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.14508774587825 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.47842107921158 14.007 > 1 3 N 0.50000000000000 0.00000000000000 0.81175441254491 14.007 > 1 4 N 0.00000000000000 0.50000000000000 0.14508774587825 14.007 > 4 5 N 0.00000000000000 0.50000000000000 0.47842107921158 14.007 > 4 6 N 0.00000000000000 0.50000000000000 0.81175441254491 14.007 > 4 7 N 0.17970058621986 0.92033020361573 0.00225942555656 14.007 > 7 8 N 0.17970058621986 0.92033020361573 0.33559275888989 14.007 > 7 9 N 0.17970058621986 0.92033020361573 0.66892609222323 14.007 > 7 10 N 0.82029941378014 0.07966979638428 0.00225942555656 14.007 > 10 11 N 0.82029941378014 0.07966979638428 0.33559275888989 14.007 > 10 12 N 0.82029941378014 0.07966979638428 0.66892609222323 14.007 > 10 13 N 0.92033020361573 0.82029941378014 0.00225942555656 14.007 > 13 14 N 0.92033020361573 0.82029941378014 0.33559275888989 14.007 > 13 15 N 0.92033020361573 0.82029941378014 0.66892609222323 14.007 > 13 16 N 0.07966979638428 0.17970058621986 0.00225942555656 14.007 > 16 17 N 0.07966979638428 0.17970058621986 0.33559275888989 14.007 > 16 18 N 0.07966979638428 0.17970058621986 0.66892609222323 14.007 > 16 19 N 0.57966979638427 0.32029941378014 0.00225942555656 14.007 > 19 20 N 0.57966979638427 0.32029941378014 0.33559275888989 14.007 > 19 21 N 0.57966979638427 0.32029941378014 0.66892609222323 14.007 > 19 22 N 0.67970058621986 0.57966979638427 0.00225942555656 14.007 > 22 23 N 0.67970058621986 0.57966979638427 0.33559275888989 14.007 > 22 24 N 0.67970058621986 0.57966979638427 0.66892609222323 14.007 > 22 25 N 0.32029941378014 0.42033020361572 0.00225942555656 14.007 > 25 26 N 0.32029941378014 0.42033020361572 0.33559275888989 14.007 > 25 27 N 0.32029941378014 0.42033020361572 0.66892609222323 14.007 > 25 28 N 0.42033020361572 0.67970058621986 0.00225942555656 14.007 > 28 29 N 0.42033020361572 0.67970058621986 0.33559275888989 14.007 > 28 30 N 0.42033020361572 0.67970058621986 0.66892609222323 14.007 > 28 31 N 0.84641568948791 0.34641568948791 0.01943557701208 14.007 > 31 32 N 0.84641568948791 0.34641568948791 0.35276891034541 14.007 > 31 33 N 0.84641568948791 0.34641568948791 0.68610224367875 14.007 > 31 34 N 0.65358431051209 0.84641568948791 0.01943557701208 14.007 > 34 35 N 0.65358431051209 0.84641568948791 0.35276891034541 14.007 > 34 36 N 0.65358431051209 0.84641568948791 0.68610224367875 14.007 > 34 37 N 0.34641568948791 0.15358431051210 0.01943557701208 14.007 > 37 38 N 0.34641568948791 0.15358431051210 0.35276891034541 14.007 > 37 39 N 0.34641568948791 0.15358431051210 0.68610224367875 14.007 > 37 40 N 0.15358431051210 0.65358431051209 0.01943557701208 14.007 > 40 41 N 0.15358431051210 0.65358431051209 0.35276891034541 14.007 > 40 42 N 0.15358431051210 0.65358431051209 0.68610224367875 14.007 > 40 43 N 0.57590446743745 0.72906192363888 0.18001297647288 14.007 > 43 44 N 0.57590446743745 0.72906192363888 0.51334630980621 14.007 > 43 45 N 0.57590446743745 0.72906192363888 0.84667964313954 14.007 > 43 46 N 0.27093807636112 0.57590446743745 0.18001297647288 14.007 > 46 47 N 0.27093807636112 0.57590446743745 0.51334630980621 14.007 > 46 48 N 0.27093807636112 0.57590446743745 0.84667964313954 14.007 > 46 49 N 0.72906192363888 0.42409553256255 0.18001297647288 14.007 > 49 50 N 0.72906192363888 0.42409553256255 0.51334630980621 14.007 > 49 51 N 0.72906192363888 0.42409553256255 0.84667964313954 14.007 > 49 52 N 0.42409553256255 0.27093807636112 0.18001297647288 14.007 > 52 53 N 0.42409553256255 0.27093807636112 0.51334630980621 14.007 > 52 54 N 0.42409553256255 0.27093807636112 0.84667964313954 14.007 > 52 55 N 0.92409553256255 0.22906192363888 0.18001297647288 14.007 > 55 56 N 0.92409553256255 0.22906192363888 0.51334630980621 14.007 > 55 57 N 0.92409553256255 0.22906192363888 0.84667964313954 14.007 > 55 58 N 0.07590446743745 0.77093807636112 0.18001297647288 14.007 > 58 59 N 0.07590446743745 0.77093807636112 0.51334630980621 14.007 > 58 60 N 0.07590446743745 0.77093807636112 0.84667964313954 14.007 > 58 61 N 0.77093807636112 0.92409553256255 0.18001297647288 14.007 > 61 62 N 0.77093807636112 0.92409553256255 0.51334630980621 14.007 > 61 63 N 0.77093807636112 0.92409553256255 0.84667964313954 14.007 > 61 64 N 0.22906192363888 0.07590446743745 0.18001297647288 14.007 > 64 65 N 0.22906192363888 0.07590446743745 0.51334630980621 14.007 > 64 66 N 0.22906192363888 0.07590446743745 0.84667964313954 14.007 > 64 67 Si 0.11738370082561 0.61738370082561 0.13497484436106 28.085 > 67 68 Si 0.11738370082561 0.61738370082561 0.46830817769439 28.085 > 67 69 Si 0.11738370082561 0.61738370082561 0.80164151102773 28.085 > 67 70 Si 0.38261629917439 0.11738370082561 0.13497484436106 28.085 > 70 71 Si 0.38261629917439 0.11738370082561 0.46830817769439 28.085 > 70 72 Si 0.38261629917439 0.11738370082561 0.80164151102773 28.085 > 70 73 Si 0.61738370082561 0.88261629917439 0.13497484436106 28.085 > 73 74 Si 0.61738370082561 0.88261629917439 0.46830817769439 28.085 > 73 75 Si 0.61738370082561 0.88261629917439 0.80164151102773 28.085 > 73 76 Si 0.88261629917439 0.38261629917439 0.13497484436106 28.085 > 76 77 Si 0.88261629917439 0.38261629917439 0.46830817769439 28.085 > 76 78 Si 0.88261629917439 0.38261629917439 0.80164151102773 28.085 > 76 79 Si 0.20883858848243 0.07912716351441 0.29825191636513 28.085 > 79 80 Si 0.20883858848243 0.07912716351441 0.63158524969846 28.085 > 79 81 Si 0.20883858848243 0.07912716351441 0.96491858303180 28.085 > 79 82 Si 0.79116141151758 0.92087283648559 0.29825191636513 28.085 > 82 83 Si 0.79116141151758 0.92087283648559 0.63158524969846 28.085 > 82 84 Si 0.79116141151758 0.92087283648559 0.96491858303180 28.085 > 82 85 Si 0.07912716351441 0.79116141151758 0.29825191636513 28.085 > 85 86 Si 0.07912716351441 0.79116141151758 0.63158524969846 28.085 > 85 87 Si 0.07912716351441 0.79116141151758 0.96491858303180 28.085 > 85 88 Si 0.92087283648559 0.20883858848243 0.29825191636513 28.085 > 88 89 Si 0.92087283648559 0.20883858848243 0.63158524969846 28.085 > 88 90 Si 0.92087283648559 0.20883858848243 0.96491858303180 28.085 > 88 91 Si 0.42087283648558 0.29116141151758 0.29825191636513 28.085 > 91 92 Si 0.42087283648558 0.29116141151758 0.63158524969846 28.085 > 91 93 Si 0.42087283648558 0.29116141151758 0.96491858303180 28.085 > 91 94 Si 0.70883858848242 0.42087283648558 0.29825191636513 28.085 > 94 95 Si 0.70883858848242 0.42087283648558 0.63158524969846 28.085 > 94 96 Si 0.70883858848242 0.42087283648558 0.96491858303180 28.085 > 94 97 Si 0.29116141151758 0.57912716351441 0.29825191636513 28.085 > 97 98 Si 0.29116141151758 0.57912716351441 0.63158524969846 28.085 > 97 99 Si 0.29116141151758 0.57912716351441 0.96491858303180 28.085 > 97 100 Si 0.57912716351441 0.70883858848242 0.29825191636513 28.085 > 100 101 Si 0.57912716351441 0.70883858848242 0.63158524969846 28.085 > 100 102 Si 0.57912716351441 0.70883858848242 0.96491858303180 28.085 > 100 103 Pr 0.00000000000000 0.00000000000000 0.11741588758181 140.908 > 103 104 Pr 0.00000000000000 0.00000000000000 0.45074922091514 140.908 > 103 105 Pr 0.00000000000000 0.00000000000000 0.78408255424847 140.908 > 103 106 Pr 0.50000000000000 0.50000000000000 0.11741588758181 140.908 > 106 107 Pr 0.50000000000000 0.50000000000000 0.45074922091514 140.908 > 106 108 Pr 0.50000000000000 0.50000000000000 0.78408255424847 140.908 > 106 109 Pr 0.68191607190247 0.18191607190247 0.12318578844104 140.908 > 109 110 Pr 0.68191607190247 0.18191607190247 0.45651912177437 140.908 > 109 111 Pr 0.68191607190247 0.18191607190247 0.78985245510771 140.908 > 109 112 Pr 0.81808392809753 0.68191607190247 0.12318578844104 140.908 > 112 113 Pr 0.81808392809753 0.68191607190247 0.45651912177437 140.908 > 112 114 Pr 0.81808392809753 0.68191607190247 0.78985245510771 140.908 > 112 115 Pr 0.18191607190247 0.31808392809753 0.12318578844104 140.908 > 115 116 Pr 0.18191607190247 0.31808392809753 0.45651912177437 140.908 > 115 117 Pr 0.18191607190247 0.31808392809753 0.78985245510771 140.908 > 115 118 Pr 0.31808392809753 0.81808392809753 0.12318578844104 140.908 > 118 119 Pr 0.31808392809753 0.81808392809753 0.45651912177437 140.908 > 118 120 Pr 0.31808392809753 0.81808392809753 0.78985245510771 140.908 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6448251 0.0000000 0.0000000 0.0000000 5.6448251 0.0000000 0.0000000 0.0000000 5.2997685 -------------------------- Born effective charges -------------------------- 1 N -3.8389388 0.6606514 -0.0000000 0.6606514 -3.8389388 0.0000000 0.0000000 0.0000000 -1.2408755 2 N -3.8389388 -0.6606514 -0.0000000 -0.6606514 -3.8389388 0.0000000 0.0000000 0.0000000 -1.2408755 3 N -2.4879386 0.0034554 -0.1868991 -0.0688724 -3.3564421 0.1850129 -0.0705024 0.1929629 -2.5843958 4 N -2.4879386 0.0034554 0.1868991 -0.0688724 -3.3564421 -0.1850129 0.0705024 -0.1929629 -2.5843958 5 N -3.3564421 0.0688724 0.1850129 -0.0034554 -2.4879386 0.1868991 0.1929629 0.0705024 -2.5843958 6 N -3.3564421 0.0688724 -0.1850129 -0.0034554 -2.4879386 -0.1868991 -0.1929629 -0.0705024 -2.5843958 7 N -3.3564421 -0.0688724 -0.1850129 0.0034554 -2.4879386 0.1868991 -0.1929629 0.0705024 -2.5843958 8 N -2.4879386 -0.0034554 -0.1868991 0.0688724 -3.3564421 -0.1850129 -0.0705024 -0.1929629 -2.5843958 9 N -2.4879386 -0.0034554 0.1868991 0.0688724 -3.3564421 0.1850129 0.0705024 0.1929629 -2.5843958 10 N -3.3564421 -0.0688724 0.1850129 0.0034554 -2.4879386 -0.1868991 0.1929629 -0.0705024 -2.5843958 11 N -2.4100239 0.5018931 -0.2513609 0.5018931 -2.4100239 -0.2513609 -0.1606594 -0.1606594 -3.0417443 12 N -2.4100239 -0.5018931 0.2513609 -0.5018931 -2.4100239 -0.2513609 0.1606594 -0.1606594 -3.0417443 13 N -2.4100239 -0.5018931 -0.2513609 -0.5018931 -2.4100239 0.2513609 -0.1606594 0.1606594 -3.0417443 14 N -2.4100239 0.5018931 0.2513609 0.5018931 -2.4100239 0.2513609 0.1606594 0.1606594 -3.0417443 15 N -2.5371249 -0.2708232 0.0963127 -0.2166222 -2.7463960 0.2849727 0.0360377 0.2848965 -3.0145639 16 N -2.7463960 0.2166222 -0.2849727 0.2708232 -2.5371249 0.0963127 -0.2848965 0.0360377 -3.0145639 17 N -2.7463960 0.2166222 0.2849727 0.2708232 -2.5371249 -0.0963127 0.2848965 -0.0360377 -3.0145639 18 N -2.5371249 -0.2708232 -0.0963127 -0.2166222 -2.7463960 -0.2849727 -0.0360377 -0.2848965 -3.0145639 19 N -2.5371249 0.2708232 -0.0963127 0.2166222 -2.7463960 0.2849727 -0.0360377 0.2848965 -3.0145639 20 N -2.5371249 0.2708232 0.0963127 0.2166222 -2.7463960 -0.2849727 0.0360377 -0.2848965 -3.0145639 21 N -2.7463960 -0.2166222 -0.2849727 -0.2708232 -2.5371249 -0.0963127 -0.2848965 -0.0360377 -3.0145639 22 N -2.7463960 -0.2166222 0.2849727 -0.2708232 -2.5371249 0.0963127 0.2848965 0.0360377 -3.0145639 23 Si 3.5281062 0.4617793 -0.1034403 0.4617793 3.5281062 -0.1034403 -0.0167413 -0.0167413 2.7310960 24 Si 3.5281062 -0.4617793 0.1034403 -0.4617793 3.5281062 -0.1034403 0.0167413 -0.0167413 2.7310960 25 Si 3.5281062 -0.4617793 -0.1034403 -0.4617793 3.5281062 0.1034403 -0.0167413 0.0167413 2.7310960 26 Si 3.5281062 0.4617793 0.1034403 0.4617793 3.5281062 0.1034403 0.0167413 0.0167413 2.7310960 27 Si 2.6768726 0.2428536 -0.3411840 0.4600260 3.2132909 0.0456888 -0.2899636 0.0460276 3.6362183 28 Si 2.6768726 0.2428536 0.3411840 0.4600260 3.2132909 -0.0456888 0.2899636 -0.0460276 3.6362183 29 Si 3.2132909 -0.4600260 0.0456888 -0.2428536 2.6768726 0.3411840 0.0460276 0.2899636 3.6362183 30 Si 3.2132909 -0.4600260 -0.0456888 -0.2428536 2.6768726 -0.3411840 -0.0460276 -0.2899636 3.6362183 31 Si 3.2132909 0.4600260 -0.0456888 0.2428536 2.6768726 0.3411840 -0.0460276 0.2899636 3.6362183 32 Si 2.6768726 -0.2428536 -0.3411840 -0.4600260 3.2132909 -0.0456888 -0.2899636 -0.0460276 3.6362183 33 Si 2.6768726 -0.2428536 0.3411840 -0.4600260 3.2132909 0.0456888 0.2899636 0.0460276 3.6362183 34 Si 3.2132909 0.4600260 0.0456888 0.2428536 2.6768726 -0.3411840 0.0460276 -0.2899636 3.6362183 35 Pr 3.8246828 0.0409885 -0.0000000 -0.0409885 3.8246828 0.0000000 0.0000000 0.0000000 3.3354559 36 Pr 3.8246828 -0.0409885 -0.0000000 0.0409885 3.8246828 0.0000000 0.0000000 0.0000000 3.3354559 37 Pr 4.1267837 -0.2617221 -0.1911540 -0.2617221 4.1267837 -0.1911540 -0.1996358 -0.1996358 3.1888408 38 Pr 4.1267837 0.2617221 0.1911540 0.2617221 4.1267837 -0.1911540 0.1996358 -0.1996358 3.1888408 39 Pr 4.1267837 0.2617221 -0.1911540 0.2617221 4.1267837 0.1911540 -0.1996358 0.1996358 3.1888408 40 Pr 4.1267837 -0.2617221 0.1911540 -0.2617221 4.1267837 0.1911540 0.1996358 0.1996358 3.1888408 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 10 ] 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: 0.52, Number of G-points: 301, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 2.401 ( 0.000 0.000 -0.000) 0.000 2.401 ( -0.000 0.000 0.000) 0.000 2.648 ( 0.000 0.000 -0.000) 0.000 3.199 ( 0.000 0.000 -0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.447 ( -0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.882 ( -0.000 0.000 -0.000) 0.000 4.292 ( 0.000 0.000 -0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.864 ( -0.000 0.000 -0.000) 0.000 4.864 ( 0.000 0.000 -0.000) 0.000 5.316 ( 0.000 0.000 -0.000) 0.000 5.418 ( -0.000 -0.000 0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 5.855 ( -0.000 0.000 -0.000) 0.000 5.921 ( -0.000 -0.000 0.000) 0.000 5.992 ( -0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 -0.000) 0.000 6.930 ( 0.000 0.000 -0.000) 0.000 6.939 ( -0.000 -0.000 0.000) 0.000 7.149 ( 0.000 0.000 0.000) 0.000 7.149 ( 0.000 0.000 -0.000) 0.000 7.594 ( -0.000 -0.000 0.000) 0.000 7.903 ( 0.000 0.000 0.000) 0.000 7.903 ( -0.000 0.000 -0.000) 0.000 8.281 ( 0.000 0.000 0.000) 0.000 8.385 ( 0.000 -0.000 -0.000) 0.000 8.520 ( -0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 8.747 ( -0.000 0.000 0.000) 0.000 8.868 ( -0.000 -0.000 0.000) 0.000 9.156 ( 0.000 0.000 -0.000) 0.000 9.156 ( 0.000 0.000 0.000) 0.000 9.685 ( 0.000 0.000 0.000) 0.000 10.394 ( -0.000 0.000 0.000) 0.000 10.635 ( 0.000 0.000 0.000) 0.000 10.635 ( 0.000 0.000 -0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.489 ( -0.000 0.000 0.000) 0.000 11.489 ( 0.000 0.000 -0.000) 0.000 11.648 ( 0.000 0.000 0.000) 0.000 11.729 ( 0.000 0.000 0.000) 0.000 12.096 ( 0.000 0.000 0.000) 0.000 12.098 ( 0.000 0.000 0.000) 0.000 12.098 ( 0.000 0.000 0.000) 0.000 12.563 ( -0.000 -0.000 0.000) 0.000 12.781 ( 0.000 0.000 0.000) 0.000 12.781 ( 0.000 0.000 -0.000) 0.000 12.923 ( 0.000 0.000 0.000) 0.000 12.926 ( 0.000 0.000 0.000) 0.000 13.573 ( 0.000 0.000 -0.000) 0.000 13.657 ( 0.000 0.000 -0.000) 0.000 13.657 ( -0.000 0.000 0.000) 0.000 14.248 ( 0.000 0.000 -0.000) 0.000 14.293 ( -0.000 0.000 0.000) 0.000 14.293 ( -0.000 0.000 -0.000) 0.000 14.362 ( -0.000 0.000 0.000) 0.000 14.816 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 -0.000) 0.000 15.863 ( 0.000 0.000 0.000) 0.000 15.863 ( 0.000 0.000 0.000) 0.000 15.880 ( 0.000 0.000 -0.000) 0.000 15.991 ( 0.000 0.000 -0.000) 0.000 16.324 ( 0.000 0.000 0.000) 0.000 16.504 ( 0.000 0.000 0.000) 0.000 16.799 ( 0.000 0.000 -0.000) 0.000 16.799 ( -0.000 0.000 0.000) 0.000 17.799 ( -0.000 0.000 -0.000) 0.000 18.619 ( 0.000 0.000 -0.000) 0.000 18.619 ( 0.000 0.000 -0.000) 0.000 19.076 ( 0.000 -0.000 -0.000) 0.000 19.091 ( 0.000 0.000 0.000) 0.000 19.399 ( 0.000 0.000 0.000) 0.000 19.399 ( 0.000 -0.000 -0.000) 0.000 19.490 ( 0.000 0.000 0.000) 0.000 19.914 ( 0.000 0.000 0.000) 0.000 20.478 ( 0.000 0.000 0.000) 0.000 21.011 ( -0.000 0.000 0.000) 0.000 21.011 ( 0.000 -0.000 -0.000) 0.000 21.076 ( 0.000 0.000 -0.000) 0.000 21.076 ( 0.000 0.000 0.000) 0.000 21.156 ( 0.000 0.000 0.000) 0.000 21.700 ( 0.000 0.000 0.000) 0.000 22.178 ( -0.000 -0.000 0.000) 0.000 22.401 ( 0.000 0.000 0.000) 0.000 24.949 ( 0.000 0.000 0.000) 0.000 25.254 ( 0.000 0.000 0.000) 0.000 25.254 ( 0.000 0.000 0.000) 0.000 25.416 ( 0.000 -0.000 0.000) 0.000 25.629 ( -0.000 -0.000 -0.000) 0.000 25.750 ( 0.000 0.000 0.000) 0.000 25.750 ( -0.000 0.000 0.000) 0.000 26.692 ( 0.000 0.000 -0.000) 0.000 27.129 ( -0.000 -0.000 -0.000) 0.000 27.338 ( 0.000 0.000 0.000) 0.000 27.338 ( 0.000 0.000 0.000) 0.000 27.510 ( -0.000 -0.000 0.000) 0.000 27.510 ( 0.000 0.000 -0.000) 0.000 28.052 ( 0.000 0.000 -0.000) 0.000 28.187 ( 0.000 0.000 -0.000) 0.000 28.272 ( -0.000 -0.000 0.000) 0.000 28.297 ( -0.000 0.000 0.000) 0.000 28.719 ( 0.000 0.000 -0.000) 0.000 29.567 ( -0.000 -0.000 0.000) 0.000 29.567 ( 0.000 -0.000 -0.000) 0.000 29.772 ( 0.000 0.000 0.000) 0.000 30.201 ( -0.000 0.000 0.000) 0.000 30.201 ( 0.000 0.000 0.000) 0.000 30.988 ( 0.000 0.000 -0.000) 0.000 34.610 ( -0.000 0.000 0.000) 0.000 34.610 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 41.194 0.000 0.000) 41.194 1.032 ( 50.689 0.000 0.000) 50.689 1.556 ( 71.480 0.000 0.000) 71.480 2.338 ( -6.813 0.000 0.000) 6.813 2.414 ( 2.104 0.000 0.000) 2.104 2.623 ( -2.779 0.000 0.000) 2.779 3.121 ( -9.182 0.000 0.000) 9.182 3.254 ( -9.852 0.000 0.000) 9.852 3.281 ( 2.737 0.000 0.000) 2.737 3.565 ( 1.372 0.000 0.000) 1.372 3.570 ( 3.821 0.000 0.000) 3.821 3.926 ( 4.214 0.000 0.000) 4.214 4.158 ( -10.395 0.000 0.000) 10.395 4.564 ( -8.111 0.000 0.000) 8.111 4.714 ( 2.577 0.000 0.000) 2.577 4.820 ( -5.885 0.000 0.000) 5.885 4.928 ( -3.620 0.000 0.000) 3.620 5.222 ( -8.588 0.000 0.000) 8.588 5.428 ( 0.647 0.000 0.000) 0.647 5.835 ( -2.928 0.000 0.000) 2.928 5.849 ( -2.118 0.000 0.000) 2.118 5.916 ( -8.110 0.000 0.000) 8.110 6.058 ( 7.269 0.000 0.000) 7.269 6.171 ( 2.376 0.000 0.000) 2.376 6.204 ( 9.556 0.000 0.000) 9.556 6.622 ( -13.076 0.000 0.000) 13.076 6.695 ( -13.108 0.000 0.000) 13.108 7.024 ( 14.458 0.000 0.000) 14.458 7.328 ( -5.135 0.000 0.000) 5.135 7.398 ( 13.217 0.000 0.000) 13.217 7.540 ( 4.900 0.000 0.000) 4.900 7.870 ( -3.266 0.000 0.000) 3.266 7.879 ( -5.047 0.000 0.000) 5.047 8.160 ( -18.719 0.000 0.000) 18.719 8.420 ( 3.995 0.000 0.000) 3.995 8.602 ( -8.765 0.000 0.000) 8.765 8.614 ( 15.829 0.000 0.000) 15.829 8.904 ( -3.343 0.000 0.000) 3.343 8.943 ( 8.275 0.000 0.000) 8.275 9.209 ( 2.318 0.000 0.000) 2.318 9.251 ( 13.226 0.000 0.000) 13.226 9.863 ( 8.995 0.000 0.000) 8.995 10.209 ( -8.327 0.000 0.000) 8.327 10.632 ( -0.624 0.000 0.000) 0.624 10.848 ( 13.824 0.000 0.000) 13.824 11.206 ( -16.284 0.000 0.000) 16.284 11.371 ( -15.318 0.000 0.000) 15.318 11.612 ( 1.855 0.000 0.000) 1.855 11.625 ( -11.982 0.000 0.000) 11.982 11.713 ( 3.360 0.000 0.000) 3.360 11.945 ( -10.601 0.000 0.000) 10.601 12.193 ( 5.815 0.000 0.000) 5.815 12.328 ( 3.153 0.000 0.000) 3.153 12.705 ( -11.640 0.000 0.000) 11.640 12.797 ( 10.915 0.000 0.000) 10.915 12.897 ( 12.902 0.000 0.000) 12.902 12.990 ( 4.508 0.000 0.000) 4.508 12.992 ( 3.289 0.000 0.000) 3.289 13.499 ( -4.020 0.000 0.000) 4.020 13.677 ( 0.905 0.000 0.000) 0.905 14.159 ( -2.367 0.000 0.000) 2.367 14.191 ( 6.802 0.000 0.000) 6.802 14.285 ( 0.043 0.000 0.000) 0.043 14.419 ( 2.641 0.000 0.000) 2.641 14.631 ( 6.746 0.000 0.000) 6.746 14.638 ( -4.403 0.000 0.000) 4.403 15.038 ( 2.571 0.000 0.000) 2.571 15.322 ( -7.742 0.000 0.000) 7.742 15.691 ( -10.232 0.000 0.000) 10.232 15.764 ( -14.429 0.000 0.000) 14.429 15.981 ( 7.664 0.000 0.000) 7.664 16.057 ( 1.902 0.000 0.000) 1.902 16.350 ( 0.355 0.000 0.000) 0.355 16.379 ( -7.976 0.000 0.000) 7.976 16.849 ( 6.541 0.000 0.000) 6.541 17.036 ( 11.371 0.000 0.000) 11.371 17.828 ( 2.392 0.000 0.000) 2.392 18.399 ( -22.887 0.000 0.000) 22.887 18.650 ( 3.294 0.000 0.000) 3.294 19.160 ( 4.529 0.000 0.000) 4.529 19.164 ( 7.276 0.000 0.000) 7.276 19.221 ( -12.881 0.000 0.000) 12.881 19.379 ( -2.023 0.000 0.000) 2.023 19.733 ( -0.437 0.000 0.000) 0.437 20.029 ( 17.979 0.000 0.000) 17.979 20.560 ( 7.400 0.000 0.000) 7.400 20.983 ( -3.076 0.000 0.000) 3.076 21.025 ( 0.939 0.000 0.000) 0.939 21.066 ( -2.576 0.000 0.000) 2.576 21.078 ( -6.176 0.000 0.000) 6.176 21.558 ( 3.144 0.000 0.000) 3.144 21.699 ( -0.119 0.000 0.000) 0.119 22.184 ( 0.819 0.000 0.000) 0.819 22.371 ( -2.869 0.000 0.000) 2.869 25.017 ( 6.352 0.000 0.000) 6.352 25.253 ( -0.210 0.000 0.000) 0.210 25.428 ( 1.247 0.000 0.000) 1.247 25.570 ( 0.719 0.000 0.000) 0.719 25.618 ( -1.080 0.000 0.000) 1.080 25.715 ( -3.426 0.000 0.000) 3.426 26.551 ( 0.865 0.000 0.000) 0.865 26.671 ( -1.973 0.000 0.000) 1.973 27.139 ( 1.034 0.000 0.000) 1.034 27.313 ( -2.918 0.000 0.000) 2.918 27.456 ( -3.224 0.000 0.000) 3.224 27.457 ( -0.765 0.000 0.000) 0.765 27.932 ( 1.697 0.000 0.000) 1.697 28.076 ( 0.080 0.000 0.000) 0.080 28.210 ( 1.883 0.000 0.000) 1.883 28.262 ( -0.931 0.000 0.000) 0.931 28.327 ( 4.141 0.000 0.000) 4.141 28.690 ( -2.962 0.000 0.000) 2.962 29.608 ( 3.819 0.000 0.000) 3.819 29.776 ( 0.220 0.000 0.000) 0.220 30.055 ( 0.911 0.000 0.000) 0.911 30.184 ( -1.681 0.000 0.000) 1.681 30.871 ( 0.322 0.000 0.000) 0.322 30.968 ( -1.857 0.000 0.000) 1.857 34.660 ( 4.913 0.000 0.000) 4.913 35.104 ( -5.437 0.000 0.000) 5.437 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 32.850 0.000 0.000) 32.850 1.968 ( 42.370 0.000 0.000) 42.370 2.095 ( -18.754 0.000 0.000) 18.754 2.382 ( 6.350 0.000 0.000) 6.350 2.536 ( -5.203 0.000 0.000) 5.203 2.646 ( -0.924 0.000 0.000) 0.924 2.863 ( 3.367 0.000 0.000) 3.367 3.082 ( -7.989 0.000 0.000) 7.989 3.404 ( 8.874 0.000 0.000) 8.874 3.527 ( -4.108 0.000 0.000) 4.108 3.743 ( 16.930 0.000 0.000) 16.930 3.962 ( -2.991 0.000 0.000) 2.991 4.044 ( 3.444 0.000 0.000) 3.444 4.411 ( -15.589 0.000 0.000) 15.589 4.588 ( -7.939 0.000 0.000) 7.939 4.675 ( -7.234 0.000 0.000) 7.234 4.935 ( 4.943 0.000 0.000) 4.943 5.054 ( -6.927 0.000 0.000) 6.927 5.474 ( 5.319 0.000 0.000) 5.319 5.651 ( -11.707 0.000 0.000) 11.707 5.811 ( -0.178 0.000 0.000) 0.178 5.836 ( -1.868 0.000 0.000) 1.868 6.193 ( 4.499 0.000 0.000) 4.499 6.203 ( 0.374 0.000 0.000) 0.374 6.428 ( -1.637 0.000 0.000) 1.637 6.518 ( -5.959 0.000 0.000) 5.959 6.564 ( 20.980 0.000 0.000) 20.980 6.985 ( -21.589 0.000 0.000) 21.589 7.313 ( 14.132 0.000 0.000) 14.132 7.515 ( 0.870 0.000 0.000) 0.870 7.529 ( -8.132 0.000 0.000) 8.132 7.715 ( -18.583 0.000 0.000) 18.583 7.973 ( 12.139 0.000 0.000) 12.139 8.009 ( 9.280 0.000 0.000) 9.280 8.373 ( -5.442 0.000 0.000) 5.442 8.408 ( -10.069 0.000 0.000) 10.069 8.910 ( 3.626 0.000 0.000) 3.626 8.987 ( -2.521 0.000 0.000) 2.521 9.086 ( 26.814 0.000 0.000) 26.814 9.386 ( 11.953 0.000 0.000) 11.953 9.469 ( 5.098 0.000 0.000) 5.098 9.613 ( -24.458 0.000 0.000) 24.458 10.465 ( 21.170 0.000 0.000) 21.170 10.606 ( -1.464 0.000 0.000) 1.464 10.848 ( -7.250 0.000 0.000) 7.250 11.095 ( 3.310 0.000 0.000) 3.310 11.107 ( -15.353 0.000 0.000) 15.353 11.215 ( -18.611 0.000 0.000) 18.611 11.738 ( 8.855 0.000 0.000) 8.855 11.836 ( -3.259 0.000 0.000) 3.259 11.837 ( 12.010 0.000 0.000) 12.010 12.197 ( -17.776 0.000 0.000) 17.776 12.319 ( 7.583 0.000 0.000) 7.583 12.484 ( -8.746 0.000 0.000) 8.746 12.893 ( 4.129 0.000 0.000) 4.129 12.986 ( -3.611 0.000 0.000) 3.611 13.201 ( 14.642 0.000 0.000) 14.642 13.267 ( 17.691 0.000 0.000) 17.691 13.421 ( -5.373 0.000 0.000) 5.373 13.593 ( -11.143 0.000 0.000) 11.143 14.141 ( -2.530 0.000 0.000) 2.530 14.147 ( -1.534 0.000 0.000) 1.534 14.396 ( 3.813 0.000 0.000) 3.813 14.450 ( 4.324 0.000 0.000) 4.324 14.753 ( 7.467 0.000 0.000) 7.467 14.791 ( 13.623 0.000 0.000) 13.623 14.963 ( -8.473 0.000 0.000) 8.473 15.124 ( -14.455 0.000 0.000) 14.455 15.511 ( -5.721 0.000 0.000) 5.721 15.536 ( -5.379 0.000 0.000) 5.379 16.094 ( 2.754 0.000 0.000) 2.754 16.113 ( 4.057 0.000 0.000) 4.057 16.253 ( -3.472 0.000 0.000) 3.472 16.296 ( -4.756 0.000 0.000) 4.756 17.048 ( 11.162 0.000 0.000) 11.162 17.176 ( 0.560 0.000 0.000) 0.560 17.876 ( 2.856 0.000 0.000) 2.856 18.014 ( -13.408 0.000 0.000) 13.408 18.760 ( 8.054 0.000 0.000) 8.054 18.966 ( -12.263 0.000 0.000) 12.263 19.244 ( 4.102 0.000 0.000) 4.102 19.321 ( -3.058 0.000 0.000) 3.058 19.361 ( 11.138 0.000 0.000) 11.138 19.590 ( -10.736 0.000 0.000) 10.736 20.453 ( 21.336 0.000 0.000) 21.336 20.729 ( 8.813 0.000 0.000) 8.813 20.829 ( -16.148 0.000 0.000) 16.148 20.885 ( -6.678 0.000 0.000) 6.678 21.045 ( 0.963 0.000 0.000) 0.963 21.060 ( -0.543 0.000 0.000) 0.543 21.631 ( 3.721 0.000 0.000) 3.721 21.686 ( -1.603 0.000 0.000) 1.603 22.221 ( 3.018 0.000 0.000) 3.018 22.297 ( -4.268 0.000 0.000) 4.268 25.156 ( 6.276 0.000 0.000) 6.276 25.235 ( -1.955 0.000 0.000) 1.955 25.477 ( 4.116 0.000 0.000) 4.116 25.575 ( -4.144 0.000 0.000) 4.144 25.591 ( 1.393 0.000 0.000) 1.393 25.633 ( -3.514 0.000 0.000) 3.514 26.577 ( 1.860 0.000 0.000) 1.860 26.623 ( -2.598 0.000 0.000) 2.598 27.172 ( 2.335 0.000 0.000) 2.335 27.235 ( -4.009 0.000 0.000) 4.009 27.428 ( -0.024 0.000 0.000) 0.024 27.439 ( -0.939 0.000 0.000) 0.939 27.980 ( 2.968 0.000 0.000) 2.968 28.041 ( -2.907 0.000 0.000) 2.907 28.230 ( 0.459 0.000 0.000) 0.459 28.242 ( -0.898 0.000 0.000) 0.898 28.461 ( 7.897 0.000 0.000) 7.897 28.601 ( -5.957 0.000 0.000) 5.957 29.697 ( 4.473 0.000 0.000) 4.473 29.763 ( -1.939 0.000 0.000) 1.939 30.085 ( 2.238 0.000 0.000) 2.238 30.138 ( -2.777 0.000 0.000) 2.777 30.887 ( 1.356 0.000 0.000) 1.356 30.924 ( -2.306 0.000 0.000) 2.306 34.792 ( 8.094 0.000 0.000) 8.094 34.961 ( -8.419 0.000 0.000) 8.419 ======================= Grid point 6 (4/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 27.064 27.064 0.000) 38.275 1.244 ( 28.645 28.645 0.000) 40.511 2.242 ( 46.934 46.934 0.000) 66.374 2.318 ( -2.838 -2.838 0.000) 4.014 2.415 ( 0.897 0.897 0.000) 1.269 2.613 ( -1.035 -1.035 0.000) 1.464 2.926 ( -12.536 -12.536 0.000) 17.728 3.277 ( -2.417 -2.417 0.000) 3.418 3.314 ( 4.126 4.126 0.000) 5.836 3.516 ( -2.546 -2.546 0.000) 3.600 3.635 ( -0.954 -0.954 0.000) 1.350 3.939 ( 2.058 2.058 0.000) 2.910 4.047 ( -4.382 -4.382 0.000) 6.197 4.618 ( -1.827 -1.827 0.000) 2.583 4.638 ( -0.948 -0.948 0.000) 1.341 4.800 ( -3.359 -3.359 0.000) 4.750 4.832 ( -5.927 -5.927 0.000) 8.382 5.175 ( -5.960 -5.960 0.000) 8.429 5.434 ( 0.191 0.191 0.000) 0.271 5.759 ( -6.912 -6.912 0.000) 9.775 5.870 ( 0.599 0.599 0.000) 0.847 5.974 ( 3.124 3.124 0.000) 4.417 6.041 ( -3.067 -3.067 0.000) 4.337 6.160 ( 3.693 3.693 0.000) 5.223 6.281 ( 5.601 5.601 0.000) 7.920 6.460 ( -4.120 -4.120 0.000) 5.826 6.791 ( -6.220 -6.220 0.000) 8.796 7.044 ( 8.456 8.456 0.000) 11.959 7.241 ( -5.949 -5.949 0.000) 8.413 7.488 ( 3.370 3.370 0.000) 4.766 7.556 ( 0.818 0.818 0.000) 1.156 7.850 ( -3.457 -3.457 0.000) 4.889 7.854 ( -1.942 -1.942 0.000) 2.747 8.011 ( -7.468 -7.468 0.000) 10.561 8.236 ( -12.460 -12.460 0.000) 17.620 8.504 ( -16.065 -16.065 0.000) 22.719 8.732 ( 17.502 17.502 0.000) 24.752 9.009 ( 18.936 18.936 0.000) 26.779 9.117 ( 8.847 8.847 0.000) 12.511 9.382 ( 11.369 11.369 0.000) 16.079 9.424 ( 7.377 7.377 0.000) 10.433 9.969 ( 10.249 10.249 0.000) 14.495 10.120 ( -5.263 -5.263 0.000) 7.443 10.705 ( -3.645 -3.645 0.000) 5.155 10.843 ( 6.452 6.452 0.000) 9.125 11.048 ( -10.170 -10.170 0.000) 14.382 11.139 ( -13.264 -13.264 0.000) 18.758 11.460 ( -10.129 -10.129 0.000) 14.325 11.605 ( -1.657 -1.657 0.000) 2.344 11.900 ( 3.935 3.935 0.000) 5.565 12.011 ( -0.978 -0.978 0.000) 1.384 12.195 ( -10.956 -10.956 0.000) 15.494 12.266 ( -7.136 -7.136 0.000) 10.092 12.580 ( 9.388 9.388 0.000) 13.277 12.589 ( -12.730 -12.730 0.000) 18.002 13.006 ( 3.170 3.170 0.000) 4.483 13.049 ( 6.469 6.469 0.000) 9.149 13.178 ( 15.437 15.437 0.000) 21.831 13.460 ( -0.467 -0.467 0.000) 0.660 13.676 ( -1.890 -1.890 0.000) 2.673 14.057 ( 0.474 0.474 0.000) 0.671 14.141 ( -3.304 -3.304 0.000) 4.673 14.278 ( -1.054 -1.054 0.000) 1.490 14.458 ( 4.207 4.207 0.000) 5.949 14.678 ( 7.049 7.049 0.000) 9.969 14.882 ( -3.133 -3.133 0.000) 4.431 14.903 ( -0.304 -0.304 0.000) 0.430 15.349 ( 0.146 0.146 0.000) 0.207 15.515 ( -12.864 -12.864 0.000) 18.193 15.648 ( -4.217 -4.217 0.000) 5.964 16.054 ( 5.144 5.144 0.000) 7.275 16.177 ( 3.036 3.036 0.000) 4.293 16.305 ( -3.912 -3.912 0.000) 5.532 16.327 ( -3.638 -3.638 0.000) 5.145 16.844 ( 3.641 3.641 0.000) 5.149 17.149 ( 6.260 6.260 0.000) 8.853 17.858 ( 2.524 2.524 0.000) 3.570 18.320 ( -10.082 -10.082 0.000) 14.258 18.461 ( -6.831 -6.831 0.000) 9.660 19.017 ( -13.258 -13.258 0.000) 18.749 19.191 ( 4.702 4.702 0.000) 6.650 19.365 ( 10.572 10.572 0.000) 14.952 19.478 ( -1.346 -1.346 0.000) 1.904 19.909 ( 11.476 11.476 0.000) 16.229 19.952 ( 2.102 2.102 0.000) 2.973 20.599 ( 5.397 5.397 0.000) 7.633 20.948 ( -4.998 -4.998 0.000) 7.069 21.006 ( -5.866 -5.866 0.000) 8.295 21.056 ( 1.844 1.844 0.000) 2.608 21.093 ( 0.731 0.731 0.000) 1.034 21.568 ( 2.094 2.094 0.000) 2.961 21.696 ( -0.267 -0.267 0.000) 0.377 22.188 ( 0.485 0.485 0.000) 0.686 22.344 ( -2.616 -2.616 0.000) 3.700 25.092 ( 6.923 6.923 0.000) 9.791 25.296 ( 2.068 2.068 0.000) 2.925 25.434 ( 0.768 0.768 0.000) 1.087 25.577 ( 0.704 0.704 0.000) 0.996 25.624 ( -0.202 -0.202 0.000) 0.285 25.696 ( -2.629 -2.629 0.000) 3.718 26.538 ( -0.293 -0.293 0.000) 0.415 26.648 ( -2.163 -2.163 0.000) 3.059 27.147 ( 0.858 0.858 0.000) 1.213 27.303 ( -1.531 -1.531 0.000) 2.165 27.365 ( -3.994 -3.994 0.000) 5.648 27.416 ( -3.795 -3.795 0.000) 5.366 27.999 ( 4.187 4.187 0.000) 5.921 28.148 ( 3.823 3.823 0.000) 5.407 28.206 ( 0.328 0.328 0.000) 0.464 28.251 ( -0.957 -0.957 0.000) 1.354 28.334 ( 1.861 1.861 0.000) 2.631 28.662 ( -2.884 -2.884 0.000) 4.079 29.592 ( 0.965 0.965 0.000) 1.364 29.769 ( -1.094 -1.094 0.000) 1.548 30.098 ( 2.091 2.091 0.000) 2.957 30.154 ( -1.306 -1.306 0.000) 1.847 30.897 ( 1.411 1.411 0.000) 1.996 30.979 ( -0.111 -0.111 0.000) 0.157 34.671 ( 2.821 2.821 0.000) 3.989 35.059 ( -4.812 -4.812 0.000) 6.805 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 26.164 12.563 0.000) 29.023 1.917 ( 30.356 1.401 0.000) 30.388 2.168 ( -9.899 7.970 0.000) 12.709 2.446 ( -3.983 1.777 0.000) 4.361 2.503 ( -3.875 -2.347 0.000) 4.530 2.651 ( -13.036 -4.599 0.000) 13.823 2.988 ( 16.492 13.630 0.000) 21.395 3.169 ( -7.082 3.299 0.000) 7.813 3.430 ( 1.099 -2.382 0.000) 2.623 3.485 ( -3.744 -6.551 0.000) 7.545 3.622 ( 17.094 -0.007 0.000) 17.094 3.910 ( -7.002 3.050 0.000) 7.638 4.203 ( 17.324 10.106 0.000) 20.056 4.512 ( -3.613 4.605 0.000) 5.853 4.600 ( -9.316 -1.711 0.000) 9.472 4.662 ( -9.312 0.963 0.000) 9.361 4.822 ( 5.956 -9.259 0.000) 11.009 4.989 ( -10.696 -4.030 0.000) 11.430 5.462 ( 3.729 -0.933 0.000) 3.844 5.594 ( -8.832 -3.786 0.000) 9.609 5.869 ( -0.197 1.871 0.000) 1.881 5.893 ( -3.719 4.574 0.000) 5.895 6.118 ( 4.192 -4.532 0.000) 6.174 6.189 ( -3.355 -1.740 0.000) 3.780 6.374 ( 10.219 -1.091 0.000) 10.277 6.547 ( -3.457 -1.055 0.000) 3.614 6.700 ( 9.160 10.455 0.000) 13.900 6.974 ( -14.587 0.460 0.000) 14.594 7.285 ( 9.237 -3.615 0.000) 9.919 7.454 ( -5.920 -1.514 0.000) 6.110 7.546 ( -1.856 -1.115 0.000) 2.165 7.618 ( -12.618 -7.241 0.000) 14.548 7.906 ( 7.499 -11.989 0.000) 14.141 8.062 ( -2.234 -4.132 0.000) 4.697 8.075 ( 4.020 -4.607 0.000) 6.114 8.249 ( -9.661 -8.215 0.000) 12.682 9.088 ( 13.446 4.488 0.000) 14.175 9.182 ( 1.411 10.897 0.000) 10.988 9.423 ( 15.775 22.217 0.000) 27.248 9.489 ( 4.073 19.383 0.000) 19.806 9.594 ( 6.935 11.904 0.000) 13.777 9.806 ( -15.640 19.613 0.000) 25.086 10.425 ( 17.750 -5.099 0.000) 18.468 10.565 ( -3.683 -4.631 0.000) 5.917 10.791 ( -4.365 -7.253 0.000) 8.465 10.966 ( 1.695 -8.582 0.000) 8.748 11.034 ( -2.534 -8.462 0.000) 8.833 11.169 ( -24.364 2.023 0.000) 24.448 11.610 ( 11.075 -12.539 0.000) 16.729 11.849 ( -3.975 2.479 0.000) 4.685 11.990 ( -6.999 -11.746 0.000) 13.673 12.029 ( -5.938 4.614 0.000) 7.520 12.134 ( 2.774 -15.070 0.000) 15.324 12.289 ( -12.867 -15.765 0.000) 20.349 12.904 ( 12.858 -0.540 0.000) 12.869 13.062 ( -3.095 4.774 0.000) 5.689 13.185 ( 12.751 4.499 0.000) 13.521 13.417 ( -4.982 5.317 0.000) 7.286 13.485 ( 10.557 10.238 0.000) 14.706 13.623 ( -3.207 -3.063 0.000) 4.434 14.041 ( -2.052 -1.205 0.000) 2.379 14.077 ( -4.404 -3.399 0.000) 5.564 14.337 ( 9.902 -5.326 0.000) 11.243 14.544 ( -2.637 4.093 0.000) 4.869 14.730 ( 1.341 -3.809 0.000) 4.038 14.845 ( -0.547 -1.982 0.000) 2.056 14.904 ( 5.123 4.776 0.000) 7.004 15.153 ( -15.521 2.460 0.000) 15.715 15.481 ( 5.060 -0.961 0.000) 5.151 15.578 ( -3.787 0.872 0.000) 3.886 16.100 ( 1.465 -1.700 0.000) 2.244 16.183 ( -5.969 -3.088 0.000) 6.720 16.226 ( 2.700 4.056 0.000) 4.873 16.283 ( -2.362 1.707 0.000) 2.914 17.012 ( 11.254 -0.980 0.000) 11.297 17.185 ( -3.943 -0.206 0.000) 3.948 17.911 ( 3.231 2.802 0.000) 4.277 18.040 ( -11.318 1.967 0.000) 11.488 18.532 ( 8.869 -15.248 0.000) 17.639 18.752 ( -12.822 -14.987 0.000) 19.724 19.297 ( 5.664 3.986 0.000) 6.926 19.403 ( -4.826 2.711 0.000) 5.535 19.567 ( 10.027 14.951 0.000) 18.002 19.765 ( -9.693 16.126 0.000) 18.815 20.363 ( 21.136 -8.467 0.000) 22.768 20.724 ( -9.394 -5.724 0.000) 11.000 20.753 ( 1.957 -0.976 0.000) 2.187 20.894 ( -6.328 0.646 0.000) 6.361 21.082 ( 0.821 2.473 0.000) 2.606 21.093 ( -0.316 2.195 0.000) 2.218 21.631 ( 3.482 0.488 0.000) 3.516 21.682 ( -1.487 -0.179 0.000) 1.498 22.214 ( 2.356 -0.578 0.000) 2.426 22.278 ( -3.745 -1.834 0.000) 4.170 25.241 ( 6.432 7.688 0.000) 10.023 25.310 ( -0.878 5.830 0.000) 5.895 25.474 ( 3.986 -0.408 0.000) 4.007 25.584 ( -4.904 0.618 0.000) 4.943 25.598 ( 0.816 0.555 0.000) 0.987 25.626 ( -2.269 -0.746 0.000) 2.388 26.552 ( 1.568 -2.185 0.000) 2.689 26.596 ( -2.741 -2.501 0.000) 3.711 27.175 ( 2.095 0.410 0.000) 2.135 27.234 ( -3.905 0.033 0.000) 3.905 27.341 ( 0.492 -6.211 0.000) 6.230 27.363 ( -1.714 -5.671 0.000) 5.924 28.076 ( 3.725 7.450 0.000) 8.329 28.142 ( -2.604 7.900 0.000) 8.318 28.222 ( 0.271 -0.472 0.000) 0.544 28.232 ( -0.827 -0.867 0.000) 1.198 28.439 ( 7.418 -2.049 0.000) 7.696 28.575 ( -5.832 -2.654 0.000) 6.407 29.649 ( 3.981 -2.999 0.000) 4.984 29.725 ( -3.301 -3.335 0.000) 4.693 30.123 ( 1.099 2.594 0.000) 2.817 30.143 ( -0.589 0.569 0.000) 0.819 30.924 ( 1.492 2.816 0.000) 3.187 30.957 ( -1.711 2.561 0.000) 3.080 34.775 ( 7.074 -0.888 0.000) 7.129 34.928 ( -7.805 -3.236 0.000) 8.449 ======================= Grid point 12 (6/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 12.022 12.022 0.000) 17.002 2.052 ( 7.157 7.157 0.000) 10.122 2.339 ( 6.786 6.786 0.000) 9.597 2.454 ( 0.967 0.967 0.000) 1.367 2.490 ( -2.452 -2.452 0.000) 3.467 2.503 ( -6.594 -6.594 0.000) 9.325 3.145 ( -0.041 -0.041 0.000) 0.057 3.147 ( -2.949 -2.949 0.000) 4.171 3.287 ( -3.279 -3.279 0.000) 4.637 3.337 ( -4.891 -4.891 0.000) 6.917 3.882 ( 16.361 16.361 0.000) 23.138 4.049 ( 3.155 3.155 0.000) 4.462 4.318 ( 4.183 4.183 0.000) 5.915 4.477 ( -8.561 -8.561 0.000) 12.107 4.582 ( -1.517 -1.517 0.000) 2.146 4.617 ( -4.571 -4.571 0.000) 6.464 4.765 ( 8.760 8.760 0.000) 12.388 4.930 ( -4.685 -4.685 0.000) 6.626 5.466 ( 1.898 1.898 0.000) 2.684 5.527 ( -3.395 -3.395 0.000) 4.802 5.879 ( 0.376 0.376 0.000) 0.532 5.909 ( -2.185 -2.185 0.000) 3.090 6.092 ( 1.611 1.611 0.000) 2.279 6.141 ( -2.882 -2.882 0.000) 4.075 6.420 ( 3.849 3.849 0.000) 5.444 6.481 ( -3.372 -3.372 0.000) 4.768 6.903 ( 8.180 8.180 0.000) 11.569 6.980 ( -0.929 -0.929 0.000) 1.313 7.236 ( 0.814 0.814 0.000) 1.151 7.357 ( -9.201 -9.201 0.000) 13.012 7.510 ( 1.701 1.701 0.000) 2.405 7.596 ( -0.327 -0.327 0.000) 0.462 7.663 ( -4.422 -4.422 0.000) 6.254 7.801 ( -11.259 -11.259 0.000) 15.922 8.184 ( 3.094 3.094 0.000) 4.375 8.197 ( 0.395 0.395 0.000) 0.559 9.159 ( 2.785 2.785 0.000) 3.938 9.208 ( -2.404 -2.404 0.000) 3.399 9.801 ( 14.947 14.947 0.000) 21.138 9.886 ( 14.874 14.874 0.000) 21.035 10.010 ( 20.908 20.908 0.000) 29.568 10.173 ( 4.393 4.393 0.000) 6.213 10.335 ( -3.432 -3.432 0.000) 4.854 10.491 ( 1.518 1.518 0.000) 2.147 10.544 ( -3.769 -3.769 0.000) 5.330 10.844 ( -5.547 -5.547 0.000) 7.845 10.911 ( -3.484 -3.484 0.000) 4.928 11.119 ( -20.474 -20.474 0.000) 28.955 11.409 ( 6.643 6.643 0.000) 9.395 11.648 ( -12.592 -12.592 0.000) 17.807 11.871 ( -5.631 -5.631 0.000) 7.964 11.917 ( -9.684 -9.684 0.000) 13.695 12.034 ( -0.483 -0.483 0.000) 0.683 12.069 ( -2.583 -2.583 0.000) 3.653 12.994 ( 9.513 9.513 0.000) 13.453 13.162 ( -1.231 -1.231 0.000) 1.741 13.214 ( 3.432 3.432 0.000) 4.853 13.401 ( -10.353 -10.353 0.000) 14.642 13.603 ( 5.935 5.935 0.000) 8.394 13.643 ( 3.990 3.990 0.000) 5.643 14.071 ( 1.452 1.452 0.000) 2.053 14.103 ( 0.540 0.540 0.000) 0.764 14.246 ( 3.006 3.006 0.000) 4.251 14.452 ( -12.482 -12.482 0.000) 17.652 14.752 ( 9.256 9.256 0.000) 13.090 14.896 ( -1.483 -1.483 0.000) 2.098 14.991 ( 6.461 6.461 0.000) 9.137 15.131 ( -5.565 -5.565 0.000) 7.870 15.511 ( 3.747 3.747 0.000) 5.299 15.568 ( -1.476 -1.476 0.000) 2.088 16.020 ( -3.177 -3.177 0.000) 4.493 16.053 ( -6.130 -6.130 0.000) 8.670 16.325 ( 3.412 3.412 0.000) 4.825 16.343 ( 1.742 1.742 0.000) 2.463 17.059 ( 5.169 5.169 0.000) 7.310 17.155 ( -3.248 -3.248 0.000) 4.593 17.960 ( 2.252 2.252 0.000) 3.185 18.027 ( -3.972 -3.972 0.000) 5.617 18.367 ( 0.605 0.605 0.000) 0.855 18.490 ( -10.433 -10.433 0.000) 14.755 19.370 ( 3.033 3.033 0.000) 4.290 19.412 ( -1.144 -1.144 0.000) 1.618 19.856 ( 13.767 13.767 0.000) 19.470 20.055 ( 2.223 2.223 0.000) 3.144 20.217 ( 3.752 3.752 0.000) 5.306 20.488 ( -14.704 -14.704 0.000) 20.794 20.823 ( 4.300 4.300 0.000) 6.081 20.887 ( -1.736 -1.736 0.000) 2.456 21.115 ( 0.776 0.776 0.000) 1.097 21.119 ( 0.405 0.405 0.000) 0.573 21.657 ( 1.707 1.707 0.000) 2.414 21.679 ( -0.425 -0.425 0.000) 0.602 22.209 ( 0.392 0.392 0.000) 0.555 22.235 ( -2.105 -2.105 0.000) 2.977 25.392 ( 4.985 4.985 0.000) 7.050 25.423 ( 5.088 5.088 0.000) 7.196 25.462 ( 0.434 0.434 0.000) 0.614 25.558 ( -4.040 -4.040 0.000) 5.714 25.610 ( 0.689 0.689 0.000) 0.974 25.618 ( -0.055 -0.055 0.000) 0.077 26.518 ( -0.513 -0.513 0.000) 0.725 26.540 ( -2.507 -2.507 0.000) 3.545 27.191 ( 1.365 1.365 0.000) 1.930 27.235 ( -1.888 -1.888 0.000) 2.670 27.245 ( -0.999 -0.999 0.000) 1.413 27.275 ( -2.860 -2.860 0.000) 4.045 28.202 ( 1.769 1.769 0.000) 2.502 28.204 ( -0.193 -0.193 0.000) 0.274 28.227 ( 3.582 3.582 0.000) 5.066 28.282 ( 2.125 2.125 0.000) 3.005 28.409 ( 1.343 1.343 0.000) 1.899 28.498 ( -5.054 -5.054 0.000) 7.147 29.621 ( 0.386 0.386 0.000) 0.546 29.658 ( -2.992 -2.992 0.000) 4.232 30.157 ( 0.773 0.773 0.000) 1.093 30.159 ( 0.685 0.685 0.000) 0.968 30.974 ( 1.874 1.874 0.000) 2.650 30.990 ( 0.385 0.385 0.000) 0.544 34.785 ( 2.065 2.065 0.000) 2.920 34.850 ( -4.110 -4.110 0.000) 5.813 ======================= Grid point 25 (7/36) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.000 0.000 39.925) 39.925 0.858 ( 0.000 0.000 39.925) 39.925 1.535 ( -0.000 0.000 68.795) 68.795 2.447 ( 0.000 0.000 4.073) 4.073 2.447 ( -0.000 0.000 4.073) 4.073 2.644 ( 0.000 0.000 -0.445) 0.445 3.191 ( 0.000 0.000 -0.759) 0.759 3.380 ( -0.000 0.000 5.576) 5.576 3.428 ( 0.000 0.000 -1.345) 1.345 3.458 ( 0.000 0.000 0.457) 0.457 3.458 ( 0.000 0.000 0.457) 0.457 3.847 ( 0.000 0.000 -3.305) 3.305 4.299 ( 0.000 0.000 0.526) 0.526 4.640 ( 0.000 0.000 -1.943) 1.943 4.640 ( 0.000 0.000 -1.943) 1.943 4.920 ( -0.000 0.000 3.769) 3.769 4.920 ( -0.000 -0.000 3.769) 3.769 5.262 ( 0.000 0.000 -4.576) 4.576 5.739 ( 0.000 0.000 -14.710) 14.710 5.863 ( -0.000 0.000 -0.163) 0.163 5.863 ( 0.000 0.000 -0.163) 0.163 5.911 ( 0.000 0.000 -1.085) 1.085 6.125 ( 0.000 0.000 13.794) 13.794 6.125 ( -0.000 -0.000 13.794) 13.794 6.207 ( 0.000 0.000 3.435) 3.435 6.423 ( 0.000 0.000 8.363) 8.363 6.974 ( -0.000 0.000 3.469) 3.469 6.994 ( 0.000 0.000 5.798) 5.798 7.145 ( 0.000 0.000 -0.015) 0.015 7.145 ( 0.000 0.000 -0.015) 0.015 7.571 ( 0.000 0.000 -2.231) 2.231 7.800 ( 0.000 0.000 -8.410) 8.410 7.800 ( 0.000 -0.000 -8.410) 8.410 8.433 ( 0.000 0.000 5.190) 5.190 8.462 ( -0.000 0.000 11.536) 11.536 8.514 ( 0.000 0.000 -0.154) 0.154 8.623 ( 0.000 0.000 -16.069) 16.069 8.741 ( -0.000 -0.000 -0.348) 0.348 8.741 ( -0.000 -0.000 -0.348) 0.348 9.195 ( 0.000 0.000 2.783) 2.783 9.195 ( 0.000 0.000 2.783) 2.783 10.028 ( 0.000 0.000 24.685) 24.685 10.263 ( 0.000 0.000 -13.109) 13.109 10.562 ( 0.000 0.000 -7.071) 7.071 10.562 ( -0.000 -0.000 -7.071) 7.071 11.343 ( 0.000 0.000 -11.419) 11.419 11.343 ( 0.000 0.000 -11.419) 11.419 11.446 ( 0.000 0.000 -2.212) 2.212 11.588 ( 0.000 0.000 -6.382) 6.382 11.733 ( 0.000 0.000 0.713) 0.713 12.012 ( -0.000 0.000 -9.330) 9.330 12.183 ( 0.000 0.000 6.138) 6.138 12.183 ( 0.000 0.000 6.138) 6.138 12.444 ( 0.000 0.000 -9.507) 9.507 12.864 ( -0.000 0.000 6.854) 6.854 12.864 ( -0.000 -0.000 6.854) 6.854 12.880 ( 0.000 0.000 -4.135) 4.135 13.386 ( 0.000 0.000 -11.554) 11.554 13.613 ( -0.000 -0.000 -4.056) 4.056 13.613 ( 0.000 0.000 -4.056) 4.056 13.778 ( 0.000 0.000 2.567) 2.567 14.195 ( 0.000 0.000 -7.621) 7.621 14.195 ( -0.000 0.000 -7.621) 7.621 14.279 ( 0.000 0.000 -1.449) 1.449 14.379 ( -0.000 0.000 1.442) 1.442 14.825 ( -0.000 0.000 3.590) 3.590 14.991 ( -0.000 -0.000 4.667) 4.667 14.991 ( 0.000 0.000 4.667) 4.667 15.768 ( 0.000 0.000 -8.446) 8.446 15.768 ( 0.000 0.000 -8.446) 8.446 15.929 ( -0.000 0.000 -18.380) 18.380 16.084 ( 0.000 0.000 8.945) 8.945 16.267 ( -0.000 -0.000 -5.377) 5.377 16.758 ( -0.000 0.000 14.369) 14.369 16.812 ( 0.000 0.000 0.746) 0.746 16.812 ( 0.000 0.000 0.746) 0.746 17.709 ( 0.000 0.000 -7.700) 7.700 18.578 ( -0.000 -0.000 -3.800) 3.800 18.578 ( 0.000 0.000 -3.800) 3.800 18.989 ( 0.000 0.000 -9.171) 9.171 19.367 ( 0.000 -0.000 -1.485) 1.485 19.367 ( 0.000 0.000 -1.485) 1.485 19.501 ( 0.000 0.000 0.973) 0.973 19.527 ( 0.000 0.000 -2.235) 2.235 19.958 ( 0.000 0.000 -1.689) 1.689 20.601 ( 0.000 0.000 11.449) 11.449 21.116 ( 0.000 0.000 6.216) 6.216 21.116 ( 0.000 0.000 6.216) 6.216 21.134 ( 0.000 0.000 -2.044) 2.044 21.200 ( 0.000 0.000 14.004) 14.004 21.200 ( 0.000 0.000 14.004) 14.004 21.879 ( 0.000 0.000 16.061) 16.061 22.243 ( 0.000 0.000 5.929) 5.929 23.285 ( -0.000 -0.000 8.246) 8.246 24.946 ( -0.000 0.000 -0.275) 0.275 25.273 ( -0.000 0.000 1.563) 1.563 25.273 ( 0.000 0.000 1.563) 1.563 25.654 ( 0.000 0.000 2.212) 2.212 25.732 ( 0.000 0.000 -1.445) 1.445 25.732 ( -0.000 -0.000 -1.445) 1.445 26.560 ( 0.000 0.000 -12.068) 12.068 27.112 ( -0.000 -0.000 -1.581) 1.581 27.229 ( -0.000 0.000 -5.175) 5.175 27.335 ( -0.000 0.000 -0.222) 0.222 27.335 ( 0.000 0.000 -0.222) 0.222 27.550 ( 0.000 0.000 3.802) 3.802 27.550 ( 0.000 -0.000 3.802) 3.802 28.102 ( -0.000 0.000 4.769) 4.769 28.184 ( -0.000 -0.000 -0.274) 0.274 28.325 ( -0.000 -0.000 2.254) 2.254 28.455 ( 0.000 0.000 -1.456) 1.456 29.567 ( 0.000 0.000 -0.134) 0.134 29.567 ( 0.000 0.000 -0.134) 0.134 29.741 ( -0.000 0.000 -2.912) 2.912 30.166 ( 0.000 0.000 2.434) 2.434 30.201 ( -0.000 -0.000 0.026) 0.026 30.201 ( -0.000 -0.000 0.026) 0.026 30.952 ( -0.000 0.000 -3.479) 3.479 34.565 ( -0.000 -0.000 -4.192) 4.192 34.565 ( 0.000 0.000 -4.192) 4.192 ======================= Grid point 26 (8/36) ======================= q-point: ( 0.20 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 24.229 0.000 32.463) 40.508 1.318 ( 37.157 0.000 23.581) 44.008 1.978 ( 45.574 0.000 37.680) 59.134 2.378 ( -6.884 0.000 3.520) 7.732 2.459 ( 1.668 0.000 4.108) 4.434 2.640 ( -0.986 0.000 1.446) 1.750 3.116 ( -8.381 0.000 0.135) 8.382 3.265 ( -8.554 0.000 1.109) 8.626 3.347 ( 0.209 0.000 5.369) 5.373 3.554 ( 1.565 0.000 -0.710) 1.718 3.567 ( 7.523 0.000 0.966) 7.585 3.893 ( 4.614 0.000 -2.827) 5.411 4.173 ( -9.597 0.000 1.459) 9.707 4.556 ( -6.842 0.000 -0.531) 6.863 4.693 ( 3.249 0.000 -1.488) 3.574 4.861 ( -7.632 0.000 2.505) 8.032 4.893 ( -2.769 0.000 -1.048) 2.961 5.168 ( -7.916 0.000 -4.433) 9.073 5.507 ( -4.847 0.000 0.054) 4.847 5.848 ( -2.580 0.000 -1.798) 3.145 5.919 ( 1.159 0.000 4.594) 4.738 5.986 ( -8.805 0.000 10.107) 13.405 6.146 ( 13.584 0.000 5.954) 14.831 6.240 ( 1.905 0.000 7.214) 7.461 6.293 ( 4.707 0.000 10.927) 11.898 6.580 ( 4.410 0.000 -5.039) 6.696 6.723 ( -13.296 0.000 2.698) 13.567 6.871 ( 8.180 0.000 -1.870) 8.391 7.323 ( -3.820 0.000 -0.554) 3.860 7.337 ( 11.545 0.000 -1.939) 11.707 7.505 ( 1.950 0.000 -3.314) 3.845 7.786 ( -0.904 0.000 -6.356) 6.420 7.856 ( -0.014 0.000 -4.446) 4.446 8.173 ( -21.218 0.000 2.420) 21.355 8.412 ( -1.575 0.000 0.300) 1.604 8.545 ( -2.344 0.000 -3.985) 4.623 8.598 ( 11.604 0.000 0.990) 11.647 8.923 ( 3.130 0.000 -0.854) 3.245 8.924 ( 9.694 0.000 -0.969) 9.742 9.188 ( 6.426 0.000 -2.181) 6.786 9.288 ( 9.424 0.000 6.523) 11.461 10.012 ( -15.984 0.000 -5.264) 16.828 10.157 ( 9.116 0.000 10.286) 13.744 10.560 ( -2.390 0.000 -8.788) 9.107 10.800 ( 16.451 0.000 -6.644) 17.742 11.057 ( -18.122 0.000 -9.275) 20.357 11.175 ( -12.534 0.000 -12.291) 17.555 11.515 ( 2.496 0.000 -4.631) 5.261 11.584 ( -7.444 0.000 -5.367) 9.177 11.877 ( 8.992 0.000 8.101) 12.103 11.907 ( -9.739 0.000 -4.061) 10.552 12.208 ( 3.086 0.000 1.869) 3.608 12.222 ( 4.583 0.000 -6.872) 8.260 12.596 ( 10.333 0.000 -5.636) 11.770 12.854 ( 4.698 0.000 -3.588) 5.912 12.859 ( -7.419 0.000 7.891) 10.831 13.030 ( 7.496 0.000 3.114) 8.118 13.043 ( -4.371 0.000 -3.863) 5.833 13.579 ( -7.203 0.000 4.550) 8.520 13.645 ( 2.339 0.000 -2.871) 3.704 14.059 ( 15.415 0.000 -12.583) 19.898 14.090 ( -5.081 0.000 -7.177) 8.793 14.212 ( -2.451 0.000 -6.401) 6.854 14.358 ( 2.478 0.000 -5.867) 6.368 14.466 ( 8.115 0.000 -4.248) 9.159 14.737 ( -4.137 0.000 7.599) 8.652 15.019 ( -0.420 0.000 -0.039) 0.422 15.194 ( 11.415 0.000 -4.853) 12.404 15.626 ( -13.186 0.000 -6.171) 14.559 15.652 ( -7.497 0.000 -4.345) 8.665 15.923 ( 1.127 0.000 -13.846) 13.892 16.118 ( -0.786 0.000 4.730) 4.795 16.278 ( 1.457 0.000 -5.455) 5.647 16.504 ( -10.519 0.000 9.026) 13.861 16.886 ( 8.206 0.000 3.034) 8.749 17.088 ( 12.828 0.000 5.226) 13.852 17.742 ( 2.763 0.000 -7.347) 7.849 18.361 ( -19.446 0.000 -3.296) 19.723 18.615 ( 3.810 0.000 -3.007) 4.853 19.049 ( 5.813 0.000 -10.150) 11.697 19.205 ( -11.806 0.000 -0.391) 11.813 19.312 ( -10.339 0.000 5.969) 11.938 19.367 ( 0.123 0.000 -0.061) 0.137 19.684 ( 2.684 0.000 -1.765) 3.213 19.999 ( 12.396 0.000 -3.436) 12.863 20.676 ( 7.366 0.000 10.867) 13.128 20.989 ( -9.254 0.000 -3.035) 9.739 21.140 ( -3.755 0.000 12.045) 12.617 21.165 ( 1.398 0.000 11.274) 11.360 21.201 ( 0.733 0.000 8.763) 8.793 21.427 ( 16.421 0.000 1.552) 16.494 21.882 ( -0.051 0.000 16.154) 16.154 22.250 ( 1.343 0.000 6.270) 6.412 22.907 ( -23.872 0.000 25.245) 34.744 25.010 ( 6.110 0.000 -0.891) 6.175 25.271 ( -0.401 0.000 1.326) 1.385 25.340 ( 4.445 0.000 -0.869) 4.529 25.605 ( -4.060 0.000 -0.723) 4.124 25.701 ( -1.797 0.000 2.689) 3.234 25.741 ( 0.059 0.000 1.980) 1.981 26.547 ( -1.111 0.000 -11.323) 11.377 26.726 ( -16.883 0.000 7.532) 18.488 27.124 ( 1.181 0.000 -1.428) 1.853 27.309 ( -2.920 0.000 -0.354) 2.941 27.472 ( 0.191 0.000 1.206) 1.221 27.499 ( -3.289 0.000 3.986) 5.168 27.791 ( 12.431 0.000 -5.064) 13.423 28.118 ( -0.737 0.000 3.725) 3.797 28.214 ( 2.730 0.000 0.672) 2.811 28.354 ( 4.347 0.000 2.446) 4.988 28.386 ( -5.521 0.000 1.993) 5.869 28.988 ( -21.913 0.000 20.926) 30.300 29.605 ( 3.537 0.000 -0.397) 3.559 29.748 ( 0.411 0.000 -2.737) 2.768 30.054 ( 0.362 0.000 -0.003) 0.362 30.182 ( -1.824 0.000 -0.126) 1.828 30.692 ( 12.143 0.000 -11.389) 16.648 30.932 ( -1.904 0.000 -3.486) 3.972 34.608 ( 4.190 0.000 -4.798) 6.370 34.798 ( 8.845 0.000 -17.089) 19.243 ======================= Grid point 27 (9/36) ======================= q-point: ( 0.40 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 23.354 0.000 16.658) 28.687 2.055 ( 22.963 0.000 6.794) 23.947 2.197 ( -0.836 0.000 10.288) 10.322 2.474 ( 3.086 0.000 7.077) 7.720 2.589 ( -3.813 0.000 4.297) 5.745 2.717 ( -6.748 0.000 6.116) 9.107 2.906 ( 8.514 0.000 5.189) 9.970 3.117 ( -7.011 0.000 3.182) 7.699 3.409 ( 5.850 0.000 0.868) 5.914 3.518 ( -4.277 0.000 -0.787) 4.349 3.803 ( 16.497 0.000 5.514) 17.394 3.955 ( -0.667 0.000 -0.331) 0.745 4.072 ( 4.559 0.000 2.645) 5.270 4.430 ( -12.576 0.000 1.871) 12.714 4.586 ( -10.499 0.000 -0.164) 10.500 4.657 ( -7.118 0.000 -0.758) 7.158 4.913 ( 5.332 0.000 -2.521) 5.898 5.029 ( -5.880 0.000 -2.387) 6.346 5.519 ( 5.391 0.000 1.610) 5.626 5.692 ( -10.753 0.000 0.891) 10.790 5.909 ( -0.770 0.000 9.457) 9.489 5.909 ( -0.586 0.000 9.781) 9.798 6.274 ( 4.258 0.000 7.135) 8.309 6.308 ( -2.338 0.000 8.579) 8.892 6.471 ( 0.724 0.000 4.868) 4.922 6.569 ( -4.140 0.000 5.868) 7.182 6.595 ( 20.341 0.000 4.321) 20.795 7.004 ( -20.693 0.000 2.150) 20.805 7.211 ( 15.961 0.000 -8.350) 18.013 7.444 ( -9.304 0.000 -7.339) 11.850 7.481 ( 3.953 0.000 -2.350) 4.599 7.721 ( -19.956 0.000 0.763) 19.971 7.921 ( 8.365 0.000 -5.239) 9.870 7.923 ( 7.556 0.000 -2.709) 8.026 8.382 ( -1.081 0.000 0.653) 1.262 8.455 ( -7.203 0.000 3.673) 8.085 8.881 ( 9.501 0.000 -10.301) 14.013 8.910 ( 0.237 0.000 -1.771) 1.787 9.044 ( 9.485 0.000 0.316) 9.490 9.316 ( -5.580 0.000 -9.259) 10.810 9.570 ( 14.604 0.000 12.768) 19.399 9.715 ( -6.484 0.000 2.402) 6.915 10.407 ( 8.932 0.000 -2.805) 9.362 10.457 ( -5.469 0.000 -15.308) 16.256 10.727 ( -5.868 0.000 -8.314) 10.176 10.926 ( -13.872 0.000 -7.950) 15.989 11.101 ( 10.311 0.000 -3.022) 10.745 11.303 ( -14.074 0.000 -0.527) 14.084 11.610 ( 7.741 0.000 -4.949) 9.188 11.765 ( -6.502 0.000 -4.089) 7.681 12.020 ( 7.491 0.000 9.724) 12.274 12.201 ( -8.264 0.000 -1.116) 8.339 12.347 ( 10.441 0.000 2.292) 10.690 12.577 ( -11.265 0.000 7.521) 13.545 12.788 ( 5.478 0.000 -7.755) 9.495 12.902 ( -2.969 0.000 -6.422) 7.075 13.184 ( 8.001 0.000 -2.340) 8.336 13.191 ( 9.889 0.000 -5.601) 11.365 13.488 ( -0.942 0.000 3.466) 3.591 13.601 ( -7.967 0.000 0.758) 8.003 14.071 ( 1.907 0.000 -7.342) 7.586 14.112 ( -2.999 0.000 -3.565) 4.659 14.356 ( 9.809 0.000 -13.160) 16.414 14.378 ( 2.389 0.000 -5.147) 5.674 14.563 ( 2.379 0.000 -5.851) 6.316 14.678 ( -5.631 0.000 -6.264) 8.424 15.020 ( 5.093 0.000 5.666) 7.619 15.242 ( -12.151 0.000 5.632) 13.393 15.417 ( 1.906 0.000 -7.450) 7.690 15.525 ( -6.006 0.000 -2.366) 6.455 15.983 ( 3.809 0.000 -10.834) 11.484 16.057 ( -3.832 0.000 -5.630) 6.810 16.306 ( 1.524 0.000 2.335) 2.788 16.361 ( -4.542 0.000 6.684) 8.081 17.112 ( 12.317 0.000 5.791) 13.610 17.246 ( 1.265 0.000 6.145) 6.274 17.800 ( 3.636 0.000 -6.475) 7.426 17.972 ( -15.751 0.000 -3.689) 16.177 18.735 ( 8.544 0.000 -1.621) 8.696 18.950 ( -12.641 0.000 -0.494) 12.650 19.176 ( 4.887 0.000 -10.368) 11.463 19.220 ( -1.361 0.000 -2.588) 2.924 19.402 ( 5.001 0.000 2.227) 5.475 19.568 ( -9.706 0.000 -0.644) 9.727 20.378 ( 20.674 0.000 -5.743) 21.457 20.744 ( -15.674 0.000 -5.606) 16.647 20.850 ( 9.272 0.000 10.950) 14.348 21.021 ( -7.667 0.000 11.993) 14.235 21.188 ( 1.003 0.000 11.781) 11.824 21.203 ( -0.446 0.000 10.777) 10.786 21.695 ( 10.502 0.000 6.117) 12.153 21.844 ( -4.544 0.000 12.829) 13.610 22.330 ( 7.260 0.000 10.717) 12.944 22.539 ( -13.991 0.000 19.405) 23.923 25.150 ( 6.846 0.000 -1.161) 6.944 25.245 ( -2.656 0.000 0.279) 2.671 25.421 ( 4.089 0.000 -0.933) 4.194 25.512 ( -4.987 0.000 -1.886) 5.332 25.691 ( 0.864 0.000 4.545) 4.626 25.722 ( -1.747 0.000 4.457) 4.787 26.529 ( -0.323 0.000 -8.551) 8.557 26.553 ( -3.505 0.000 -2.623) 4.377 27.161 ( 2.665 0.000 -0.971) 2.836 27.230 ( -4.211 0.000 -0.425) 4.233 27.463 ( -0.485 0.000 3.354) 3.389 27.466 ( -0.452 0.000 2.491) 2.532 27.966 ( 6.469 0.000 -0.543) 6.492 28.068 ( -3.954 0.000 2.278) 4.563 28.246 ( 1.262 0.000 1.235) 1.765 28.291 ( -3.557 0.000 2.472) 4.332 28.507 ( 9.623 0.000 4.737) 10.726 28.705 ( -10.621 0.000 10.030) 14.608 29.685 ( 3.967 0.000 -1.148) 4.129 29.741 ( -1.455 0.000 -2.114) 2.567 30.080 ( 2.183 0.000 -0.431) 2.225 30.133 ( -2.876 0.000 -0.385) 2.901 30.821 ( 3.740 0.000 -5.680) 6.801 30.883 ( -2.823 0.000 -3.841) 4.767 34.716 ( 6.247 0.000 -6.836) 9.261 34.826 ( -3.738 0.000 -11.151) 11.761 ======================= Grid point 31 (10/36) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 22.393 22.393 19.676) 37.283 1.522 ( 17.202 17.202 29.805) 38.472 2.367 ( -2.761 -2.761 4.375) 5.863 2.379 ( 12.120 12.120 4.996) 17.854 2.510 ( 24.285 24.285 16.199) 37.973 2.650 ( 0.443 0.443 3.130) 3.192 2.947 ( -11.729 -11.729 1.858) 16.691 3.277 ( -2.332 -2.332 0.151) 3.302 3.355 ( 1.450 1.450 4.240) 4.710 3.521 ( -1.275 -1.275 0.560) 1.888 3.668 ( 3.340 3.340 3.353) 5.793 3.910 ( 2.460 2.460 -2.474) 4.269 4.068 ( -4.644 -4.644 2.091) 6.893 4.609 ( -1.437 -1.437 -0.721) 2.156 4.632 ( -0.110 -0.110 -0.229) 0.277 4.819 ( -5.714 -5.714 -1.152) 8.163 4.846 ( -3.660 -3.660 3.327) 6.153 5.099 ( -5.992 -5.992 -5.972) 10.367 5.497 ( -0.172 -0.172 1.545) 1.564 5.874 ( 0.832 0.832 -0.655) 1.347 5.878 ( -7.426 -7.426 10.395) 14.777 6.060 ( 4.660 4.660 7.175) 9.742 6.062 ( 0.378 0.378 4.014) 4.050 6.290 ( 2.594 2.594 11.789) 12.346 6.292 ( 2.371 2.371 3.698) 4.992 6.512 ( -3.755 -3.755 4.624) 7.041 6.871 ( -5.305 -5.305 7.429) 10.558 6.925 ( 15.267 15.267 -8.512) 23.208 7.204 ( -4.762 -4.762 -0.995) 6.808 7.403 ( 1.337 1.337 -7.225) 7.468 7.491 ( 0.478 0.478 -3.558) 3.622 7.775 ( -0.674 -0.674 -5.869) 5.946 7.876 ( -0.276 -0.276 0.110) 0.406 8.037 ( -12.167 -12.167 4.300) 17.736 8.157 ( -12.424 -12.424 -5.321) 18.359 8.534 ( -12.120 -12.120 0.348) 17.143 8.685 ( 13.666 13.666 -3.007) 19.559 9.074 ( 14.360 14.360 5.726) 21.100 9.101 ( 9.409 9.409 -2.243) 13.494 9.283 ( 14.582 14.582 -5.988) 21.474 9.432 ( 7.223 7.223 0.616) 10.234 9.991 ( -3.940 -3.940 -9.412) 10.938 10.180 ( 6.310 6.310 14.943) 17.405 10.664 ( -3.799 -3.799 -7.404) 9.147 10.729 ( 3.026 3.026 -14.780) 15.387 10.956 ( -10.601 -10.601 -4.870) 15.763 10.971 ( -8.034 -8.034 -5.324) 12.547 11.578 ( 1.162 1.162 -3.680) 4.030 11.659 ( -9.472 -9.472 9.117) 16.203 11.796 ( 5.523 5.523 -8.979) 11.901 11.841 ( -5.566 -5.566 -11.061) 13.575 12.188 ( -5.891 -5.891 -0.968) 8.387 12.239 ( -4.353 -4.353 0.500) 6.177 12.579 ( 10.207 10.207 -0.457) 14.442 12.672 ( -14.208 -14.208 6.689) 21.177 12.974 ( 7.108 7.108 -5.443) 11.431 13.013 ( 0.268 0.268 -2.593) 2.620 13.200 ( 12.072 12.072 1.517) 17.140 13.487 ( -3.837 -3.837 1.313) 5.583 13.645 ( -1.041 -1.041 -3.002) 3.343 13.995 ( -0.283 -0.283 -7.941) 7.951 14.118 ( -0.838 -0.838 -1.426) 1.855 14.212 ( 0.608 0.608 -6.757) 6.812 14.434 ( 2.864 2.864 -0.425) 4.072 14.532 ( 5.380 5.380 -16.585) 18.247 14.800 ( -0.296 -0.296 4.137) 4.158 14.946 ( -1.930 -1.930 2.281) 3.557 15.318 ( 8.223 8.223 -3.450) 12.131 15.459 ( -11.343 -11.343 -4.700) 16.715 15.651 ( -2.194 -2.194 -3.347) 4.565 15.917 ( 1.123 1.123 -11.891) 11.997 16.197 ( -5.081 -5.081 -9.995) 12.310 16.211 ( 1.841 1.841 7.292) 7.742 16.461 ( -2.096 -2.096 7.927) 8.463 16.900 ( 5.083 5.083 4.624) 8.547 17.210 ( 7.396 7.396 5.205) 11.683 17.776 ( 2.894 2.894 -7.044) 8.146 18.291 ( -9.848 -9.848 -2.531) 14.155 18.458 ( -7.398 -7.398 -0.612) 10.480 19.007 ( -13.770 -13.770 0.041) 19.474 19.095 ( 4.094 4.094 -10.450) 11.946 19.303 ( -0.881 -0.881 -5.296) 5.440 19.496 ( 5.759 5.759 4.864) 9.486 19.881 ( 11.465 11.465 -1.916) 16.327 19.933 ( 1.253 1.253 -2.728) 3.253 20.712 ( 4.641 4.641 10.086) 12.034 20.944 ( -6.631 -6.631 -2.442) 9.690 21.130 ( -4.090 -4.090 11.700) 13.051 21.152 ( 1.675 1.675 7.018) 7.407 21.218 ( 0.751 0.751 13.027) 13.070 21.533 ( 9.455 9.455 2.330) 13.573 21.888 ( 0.320 0.320 16.966) 16.972 22.250 ( 0.414 0.414 6.201) 6.228 22.727 ( -13.665 -13.665 24.275) 31.028 25.069 ( 5.822 5.822 -1.861) 8.441 25.322 ( 2.427 2.427 1.742) 3.850 25.353 ( 2.250 2.250 -2.060) 3.791 25.575 ( -2.389 -2.389 -0.071) 3.380 25.676 ( -2.752 -2.752 -1.652) 4.228 25.762 ( 1.822 1.822 6.432) 6.929 26.533 ( -1.218 -1.218 -10.551) 10.691 26.627 ( -6.790 -6.790 4.438) 10.578 27.131 ( 0.893 0.893 -1.461) 1.931 27.303 ( -1.447 -1.447 -0.104) 2.049 27.388 ( -3.612 -3.612 2.155) 5.544 27.457 ( -3.900 -3.900 3.880) 6.743 27.915 ( 8.405 8.405 -3.582) 12.415 28.199 ( 3.924 3.924 4.754) 7.308 28.206 ( 0.520 0.520 -0.053) 0.737 28.345 ( -3.441 -3.441 2.880) 5.655 28.358 ( 1.714 1.714 2.079) 3.194 28.852 ( -9.961 -9.961 16.333) 21.569 29.587 ( 0.805 0.805 -0.538) 1.259 29.744 ( -0.808 -0.808 -2.448) 2.702 30.090 ( 1.855 1.855 -0.713) 2.719 30.152 ( -1.457 -1.457 -0.094) 2.062 30.787 ( 5.384 5.384 -8.883) 11.699 30.931 ( -0.259 -0.259 -3.894) 3.911 34.619 ( 2.474 2.474 -4.833) 5.967 34.851 ( 1.497 1.497 -14.875) 15.025 ======================= Grid point 32 (11/36) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 18.760 10.622 14.077) 25.747 2.056 ( 25.629 1.318 11.616) 28.169 2.218 ( -7.920 5.248 5.420) 10.938 2.454 ( 1.763 -3.279 1.604) 4.053 2.595 ( -9.714 -0.275 6.933) 11.937 2.693 ( -9.726 -3.238 3.691) 10.895 3.039 ( 11.204 11.068 5.022) 16.530 3.202 ( -3.090 2.748 2.962) 5.087 3.403 ( 1.314 -1.344 -0.797) 2.042 3.514 ( 0.142 -2.004 1.618) 2.579 3.700 ( 8.912 -1.501 6.574) 11.176 3.911 ( -5.139 1.523 0.356) 5.371 4.216 ( 17.819 9.346 1.433) 20.172 4.521 ( -2.762 4.523 1.121) 5.417 4.596 ( -10.070 -2.019 -0.515) 10.284 4.665 ( -9.653 2.678 0.457) 10.029 4.816 ( 4.463 -8.207 -0.382) 9.350 4.958 ( -7.057 -4.498 -3.050) 8.907 5.534 ( 4.364 1.748 4.830) 6.740 5.700 ( -8.801 -0.414 7.281) 11.430 5.892 ( 0.783 1.675 4.518) 4.882 5.982 ( -3.045 2.504 7.561) 8.527 6.186 ( 0.301 -7.510 7.354) 10.515 6.264 ( 1.097 -1.526 6.240) 6.517 6.446 ( 10.009 0.677 7.809) 12.713 6.587 ( 0.359 0.050 4.209) 4.225 6.754 ( 4.029 9.824 5.636) 12.021 6.991 ( -12.299 0.255 2.009) 12.465 7.213 ( 8.250 -0.971 -5.419) 9.918 7.358 ( -5.115 -2.946 -6.821) 9.021 7.519 ( 0.564 -0.770 -3.188) 3.328 7.653 ( -12.842 -5.736 3.392) 14.468 7.823 ( 3.271 -6.113 -5.928) 9.122 7.983 ( 2.911 -4.189 -5.216) 7.296 8.061 ( 1.634 -9.155 -0.879) 9.341 8.300 ( -9.785 -12.938 3.255) 16.545 8.940 ( 8.506 4.170 -10.602) 14.218 9.130 ( -0.296 12.800 -6.839) 14.516 9.424 ( 12.904 10.987 -0.232) 16.949 9.482 ( 6.107 24.545 -0.619) 25.301 9.616 ( 4.058 18.150 3.423) 18.910 9.907 ( -0.581 12.454 3.527) 12.957 10.318 ( -0.486 -2.609 -6.563) 7.080 10.557 ( 4.254 3.638 -5.340) 7.736 10.628 ( -6.808 -11.123 -9.530) 16.152 10.875 ( -4.658 -3.281 -6.931) 8.972 10.984 ( 7.476 -7.600 -1.755) 10.804 11.265 ( -21.155 -2.401 0.959) 21.313 11.667 ( 5.181 -10.690 2.053) 12.055 11.732 ( 0.851 2.617 -6.842) 7.374 11.924 ( -1.825 -13.712 -2.774) 14.109 11.990 ( -5.798 -3.443 -1.767) 6.970 12.213 ( -0.249 -11.946 4.683) 12.833 12.394 ( -10.578 -17.707 7.000) 21.782 12.848 ( 11.567 4.937 -4.632) 13.403 12.987 ( -2.234 7.072 -6.503) 9.864 13.151 ( 7.809 3.093 -3.175) 8.980 13.385 ( 0.838 5.592 -4.091) 6.980 13.480 ( 5.138 4.059 -0.115) 6.549 13.605 ( -2.685 -4.227 -1.353) 5.187 13.976 ( -3.045 -3.256 -6.301) 7.719 14.086 ( -0.965 -0.210 -1.406) 1.718 14.266 ( 6.742 -2.207 -6.828) 9.846 14.469 ( -8.163 -3.691 -10.314) 13.662 14.591 ( 9.452 5.340 -7.419) 13.149 14.763 ( -4.523 7.642 -1.275) 8.971 14.964 ( 4.931 -1.999 4.599) 7.033 15.196 ( -12.417 -3.708 1.248) 13.019 15.473 ( 5.233 0.890 -0.945) 5.392 15.619 ( -1.051 8.494 -2.054) 8.802 15.950 ( 1.284 -1.692 -12.572) 12.750 16.054 ( -5.379 -2.842 -9.759) 11.500 16.213 ( -1.359 -5.931 7.177) 9.409 16.460 ( 0.745 7.212 6.544) 9.767 17.091 ( 11.954 0.520 7.172) 13.950 17.274 ( -2.591 1.282 7.542) 8.077 17.840 ( 3.920 3.297 -6.233) 8.068 17.995 ( -13.315 2.106 -3.828) 14.013 18.496 ( 7.262 -16.758 -2.150) 18.390 18.736 ( -12.372 -17.068 -0.505) 21.086 19.188 ( 4.667 1.336 -11.290) 12.290 19.264 ( -2.780 2.831 -9.395) 10.199 19.601 ( 4.988 13.458 5.178) 15.259 19.773 ( -6.577 17.377 -0.659) 18.591 20.308 ( 19.112 -6.238 -3.879) 20.475 20.720 ( -12.969 -2.882 -2.420) 13.504 20.854 ( 6.686 -0.001 8.652) 10.934 21.009 ( -6.786 -2.541 10.819) 13.021 21.194 ( 1.590 0.642 9.262) 9.419 21.218 ( -0.555 2.031 11.891) 12.075 21.719 ( 7.761 3.475 7.697) 11.470 21.870 ( -2.570 1.865 15.470) 15.793 22.291 ( 3.923 -3.748 9.684) 11.100 22.485 ( -9.456 -4.402 16.418) 19.451 25.196 ( 5.064 5.165 -3.000) 7.831 25.336 ( 0.001 6.662 0.091) 6.663 25.424 ( 4.004 0.305 -0.947) 4.126 25.512 ( -4.208 -0.112 -1.734) 4.552 25.620 ( -1.918 -4.372 0.734) 4.830 25.790 ( 0.731 3.809 7.911) 8.811 26.511 ( -0.622 -1.518 -7.611) 7.786 26.532 ( -2.526 -2.025 -2.658) 4.189 27.162 ( 2.126 0.145 -1.253) 2.472 27.236 ( -3.860 0.549 0.122) 3.901 27.369 ( 0.732 -6.527 2.670) 7.090 27.397 ( -2.062 -5.739 3.298) 6.933 28.059 ( 5.900 7.504 -0.286) 9.550 28.166 ( -3.075 6.995 1.764) 7.842 28.246 ( 0.677 0.784 1.938) 2.197 28.278 ( -2.761 -0.937 2.513) 3.849 28.480 ( 9.030 -2.654 4.236) 10.321 28.664 ( -9.203 -4.063 8.654) 13.269 29.639 ( 3.594 -2.955 -1.015) 4.763 29.708 ( -2.810 -2.990 -1.714) 4.446 30.114 ( 1.073 2.357 -0.819) 2.716 30.135 ( -0.789 0.334 -0.625) 1.061 30.855 ( 1.715 2.428 -6.121) 6.805 30.919 ( -0.754 2.925 -3.659) 4.745 34.705 ( 5.612 -0.447 -6.333) 8.474 34.813 ( -4.569 -1.528 -9.740) 10.866 ======================= Grid point 37 (12/36) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 9.225 9.225 10.221) 16.574 2.155 ( 6.223 6.223 8.742) 12.405 2.346 ( 3.032 3.032 0.955) 4.394 2.361 ( -2.010 -2.010 -1.725) 3.326 2.559 ( -3.932 -3.932 4.978) 7.464 2.670 ( 1.124 1.124 9.706) 9.835 3.120 ( -3.043 -3.043 1.065) 4.433 3.126 ( -4.272 -4.272 0.261) 6.047 3.407 ( 0.490 0.490 7.416) 7.448 3.438 ( -1.862 -1.862 6.959) 7.441 3.879 ( 13.990 13.990 0.221) 19.786 4.031 ( 3.109 3.109 -1.414) 4.618 4.303 ( 2.704 2.704 -1.350) 4.055 4.461 ( -9.244 -9.244 -1.442) 13.153 4.610 ( -1.173 -1.173 2.678) 3.150 4.667 ( -3.872 -3.872 4.219) 6.912 4.720 ( 5.787 5.787 -2.023) 8.430 4.926 ( -0.766 -0.766 -2.020) 2.292 5.594 ( 4.128 4.128 10.893) 12.359 5.676 ( -2.276 -2.276 13.055) 13.446 5.919 ( 2.104 2.104 0.528) 3.022 6.008 ( -2.319 -2.319 9.406) 9.961 6.044 ( -3.630 -3.630 2.796) 5.845 6.255 ( -0.462 -0.462 7.059) 7.089 6.496 ( 3.197 3.197 7.372) 8.648 6.542 ( -2.440 -2.440 5.663) 6.631 6.944 ( 7.913 7.913 3.953) 11.868 7.006 ( 0.224 0.224 2.572) 2.591 7.161 ( -2.292 -2.292 -5.029) 5.984 7.384 ( -4.355 -4.355 1.418) 6.320 7.413 ( 1.948 1.948 -6.479) 7.040 7.603 ( -3.083 -3.083 2.168) 4.869 7.654 ( -4.807 -4.807 -2.119) 7.121 7.791 ( -7.397 -7.397 -1.728) 10.603 8.092 ( 2.192 2.192 -7.126) 7.772 8.133 ( -3.556 -3.556 -4.407) 6.687 8.966 ( -0.570 -0.570 -11.012) 11.042 9.315 ( 4.304 4.304 2.356) 6.527 9.590 ( 12.053 12.053 -8.983) 19.268 9.966 ( 10.838 10.838 -4.948) 16.106 10.073 ( 10.075 10.075 1.806) 14.363 10.116 ( 13.116 13.116 -2.532) 18.720 10.283 ( -0.494 -0.494 -3.183) 3.259 10.465 ( 0.753 0.753 -3.888) 4.032 10.576 ( 3.411 3.411 5.060) 6.991 10.815 ( -3.934 -3.934 -3.321) 6.480 10.877 ( -1.181 -1.181 -3.309) 3.707 11.146 ( -21.274 -21.274 1.701) 30.134 11.296 ( -9.107 -9.107 -12.160) 17.713 11.655 ( 0.342 0.342 5.517) 5.538 11.896 ( 0.025 0.025 -5.235) 5.235 11.949 ( -8.348 -8.348 3.930) 12.443 11.953 ( -6.930 -6.930 -1.933) 9.989 12.106 ( -5.255 -5.255 2.708) 7.910 12.987 ( 8.800 8.800 -2.337) 12.662 13.133 ( 2.880 2.880 -8.258) 9.208 13.151 ( 0.929 0.929 -0.914) 1.601 13.350 ( -10.208 -10.208 -4.461) 15.111 13.550 ( 4.418 4.418 -3.954) 7.394 13.585 ( 2.340 2.340 -3.310) 4.680 13.949 ( -1.603 -1.603 -10.959) 11.191 14.091 ( -0.562 -0.562 -3.514) 3.603 14.266 ( 4.302 4.302 0.624) 6.116 14.390 ( -6.250 -6.250 -4.296) 9.827 14.695 ( 8.114 8.114 -5.243) 12.617 14.860 ( -2.555 -2.555 -3.691) 5.165 15.005 ( 7.403 7.403 2.732) 10.820 15.141 ( -4.119 -4.119 1.572) 6.034 15.419 ( -2.627 -2.627 -0.448) 3.742 15.774 ( 5.946 5.946 -3.030) 8.939 15.924 ( -6.287 -6.287 -12.494) 15.334 15.944 ( -1.198 -1.198 -8.489) 8.656 16.129 ( -2.115 -2.115 8.451) 8.965 16.584 ( 3.788 3.788 7.569) 9.273 17.170 ( 6.494 6.494 10.151) 13.688 17.271 ( -2.243 -2.243 10.516) 10.984 17.903 ( 2.949 2.949 -4.874) 6.415 18.002 ( -3.341 -3.341 -2.409) 5.304 18.277 ( -1.090 -1.090 -6.636) 6.813 18.423 ( -12.910 -12.910 -4.509) 18.806 19.195 ( -0.122 -0.122 -19.545) 19.546 19.310 ( 1.258 1.258 -4.754) 5.076 19.832 ( 8.432 8.432 3.321) 12.378 20.105 ( 7.117 7.117 0.647) 10.085 20.209 ( 4.299 4.299 -0.609) 6.110 20.558 ( -12.585 -12.585 2.461) 17.967 20.884 ( 2.976 2.976 5.534) 6.953 20.947 ( -3.148 -3.148 6.078) 7.534 21.208 ( 0.542 0.542 9.268) 9.300 21.256 ( 1.077 1.077 12.021) 12.117 21.825 ( 5.643 5.643 13.323) 15.530 21.894 ( -0.022 -0.022 18.399) 18.399 22.201 ( -4.070 -4.070 6.749) 8.871 22.412 ( -2.190 -2.190 11.125) 11.548 25.320 ( 5.544 5.544 -4.612) 9.097 25.428 ( 1.678 1.678 -1.815) 2.988 25.453 ( 3.145 3.145 0.166) 4.450 25.497 ( -1.705 -1.705 -1.422) 2.800 25.532 ( -3.960 -3.960 -1.993) 5.944 25.850 ( 1.839 1.839 10.483) 10.801 26.483 ( -0.950 -0.950 -5.724) 5.880 26.489 ( -1.595 -1.595 -3.332) 4.024 27.172 ( 0.883 0.883 -1.775) 2.171 27.248 ( -0.824 -0.824 0.931) 1.491 27.262 ( -1.950 -1.950 2.805) 3.933 27.306 ( -2.969 -2.969 2.448) 4.861 28.191 ( 3.870 3.870 0.608) 5.507 28.212 ( -0.011 -0.011 0.635) 0.635 28.268 ( 1.636 1.636 2.686) 3.545 28.345 ( 2.692 2.692 5.178) 6.427 28.432 ( 1.416 1.416 2.366) 3.099 28.554 ( -6.731 -6.731 5.666) 11.078 29.609 ( -0.067 -0.067 -1.214) 1.218 29.648 ( -2.380 -2.380 -0.958) 3.500 30.145 ( 0.593 0.593 -0.998) 1.303 30.147 ( 0.646 0.646 -1.151) 1.469 30.892 ( 1.070 1.070 -6.671) 6.840 30.965 ( 1.297 1.297 -3.141) 3.638 34.718 ( 1.776 1.776 -6.139) 6.632 34.767 ( -2.837 -2.837 -7.405) 8.422 ======================= Grid point 50 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 -0.000 31.908) 31.908 1.608 ( 0.000 0.000 31.908) 31.908 2.548 ( 0.000 0.000 5.223) 5.223 2.548 ( -0.000 -0.000 5.223) 5.223 2.625 ( 0.000 0.000 -1.503) 1.503 2.668 ( 0.000 0.000 36.884) 36.884 3.172 ( -0.000 -0.000 -0.964) 0.964 3.424 ( 0.000 0.000 1.836) 1.836 3.487 ( 0.000 0.000 2.604) 2.604 3.487 ( -0.000 0.000 2.604) 2.604 3.588 ( 0.000 0.000 14.905) 14.905 3.757 ( 0.000 0.000 -4.978) 4.978 4.322 ( 0.000 0.000 2.104) 2.104 4.592 ( 0.000 0.000 -2.605) 2.605 4.592 ( 0.000 0.000 -2.605) 2.605 4.964 ( 0.000 0.000 0.053) 0.053 4.964 ( 0.000 0.000 0.053) 0.053 5.161 ( -0.000 0.000 -4.555) 4.555 5.412 ( 0.000 0.000 -15.409) 15.409 5.857 ( 0.000 0.000 0.289) 0.289 5.857 ( -0.000 0.000 0.289) 0.289 5.871 ( -0.000 0.000 -2.816) 2.816 6.282 ( 0.000 0.000 3.271) 3.271 6.496 ( 0.000 0.000 18.326) 18.326 6.496 ( 0.000 0.000 18.326) 18.326 6.692 ( 0.000 0.000 19.883) 19.883 7.083 ( 0.000 -0.000 7.070) 7.070 7.135 ( 0.000 0.000 6.902) 6.902 7.167 ( 0.000 0.000 1.948) 1.948 7.167 ( 0.000 0.000 1.948) 1.948 7.507 ( 0.000 0.000 -3.774) 3.774 7.669 ( -0.000 -0.000 -0.363) 0.363 7.669 ( 0.000 -0.000 -0.363) 0.363 8.351 ( 0.000 0.000 -9.793) 9.793 8.544 ( 0.000 0.000 3.948) 3.948 8.631 ( -0.000 0.000 14.750) 14.750 8.734 ( 0.000 0.000 -0.501) 0.501 8.734 ( 0.000 0.000 -0.501) 0.501 8.772 ( 0.000 0.000 17.565) 17.565 9.240 ( 0.000 0.000 1.789) 1.789 9.240 ( 0.000 0.000 1.789) 1.789 9.876 ( -0.000 0.000 -22.694) 22.694 10.362 ( 0.000 0.000 -11.351) 11.351 10.362 ( 0.000 0.000 -11.351) 11.351 10.493 ( -0.000 0.000 17.894) 17.894 11.092 ( -0.000 -0.000 -12.518) 12.518 11.092 ( 0.000 0.000 -12.518) 12.518 11.414 ( 0.000 0.000 -9.941) 9.941 11.439 ( 0.000 0.000 1.193) 1.193 11.657 ( 0.000 0.000 -24.544) 24.544 11.776 ( -0.000 0.000 3.880) 3.880 12.278 ( 0.000 -0.000 -5.760) 5.760 12.296 ( 0.000 0.000 4.010) 4.010 12.296 ( 0.000 0.000 4.010) 4.010 12.777 ( -0.000 0.000 -5.137) 5.137 12.995 ( -0.000 -0.000 4.251) 4.251 12.995 ( -0.000 0.000 4.251) 4.251 13.026 ( -0.000 -0.000 -22.391) 22.391 13.504 ( 0.000 -0.000 -6.074) 6.074 13.504 ( 0.000 0.000 -6.074) 6.074 13.877 ( 0.000 0.000 6.303) 6.303 14.034 ( 0.000 0.000 -21.841) 21.841 14.048 ( 0.000 0.000 -5.634) 5.634 14.048 ( -0.000 -0.000 -5.634) 5.634 14.410 ( 0.000 0.000 1.427) 1.427 15.027 ( 0.000 -0.000 13.886) 13.886 15.028 ( 0.000 0.000 -2.438) 2.438 15.028 ( 0.000 0.000 -2.438) 2.438 15.492 ( -0.000 -0.000 -23.270) 23.270 15.574 ( 0.000 -0.000 -8.556) 8.556 15.574 ( -0.000 0.000 -8.556) 8.556 16.118 ( 0.000 0.000 -8.559) 8.559 16.346 ( 0.000 0.000 15.798) 15.798 16.805 ( 0.000 0.000 -1.782) 1.782 16.805 ( -0.000 -0.000 -1.782) 1.782 17.060 ( 0.000 0.000 14.123) 14.123 17.533 ( -0.000 0.000 -8.306) 8.306 18.480 ( 0.000 0.000 -5.076) 5.076 18.480 ( 0.000 0.000 -5.076) 5.076 18.757 ( 0.000 0.000 -12.235) 12.235 19.397 ( -0.000 0.000 -10.131) 10.131 19.403 ( 0.000 0.000 5.509) 5.509 19.403 ( 0.000 0.000 5.509) 5.509 19.527 ( 0.000 0.000 1.534) 1.534 19.994 ( 0.000 0.000 5.476) 5.476 20.915 ( -0.000 -0.000 18.009) 18.009 21.077 ( 0.000 0.000 -3.269) 3.269 21.250 ( 0.000 0.000 6.464) 6.464 21.250 ( 0.000 0.000 6.464) 6.464 21.562 ( 0.000 0.000 19.157) 19.157 21.562 ( -0.000 0.000 19.157) 19.157 22.288 ( 0.000 0.000 21.901) 21.901 22.401 ( 0.000 0.000 8.891) 8.891 23.493 ( -0.000 -0.000 10.903) 10.903 24.938 ( 0.000 0.000 -0.417) 0.417 25.293 ( 0.000 -0.000 -0.388) 0.388 25.293 ( 0.000 0.000 -0.388) 0.388 25.707 ( 0.000 0.000 2.687) 2.687 25.712 ( -0.000 -0.000 0.134) 0.134 25.712 ( 0.000 0.000 0.134) 0.134 26.239 ( 0.000 0.000 -17.891) 17.891 27.068 ( 0.000 0.000 -2.638) 2.638 27.088 ( 0.000 0.000 -7.893) 7.893 27.331 ( 0.000 0.000 -0.143) 0.143 27.331 ( -0.000 0.000 -0.143) 0.143 27.657 ( 0.000 0.000 6.256) 6.256 27.657 ( 0.000 0.000 6.256) 6.256 28.178 ( 0.000 0.000 -0.341) 0.341 28.244 ( 0.000 0.000 8.854) 8.854 28.368 ( 0.000 0.000 1.562) 1.562 28.420 ( 0.000 0.000 -1.759) 1.759 29.558 ( 0.000 0.000 -0.773) 0.773 29.558 ( -0.000 0.000 -0.773) 0.773 29.657 ( 0.000 0.000 -5.070) 5.070 30.206 ( -0.000 0.000 0.617) 0.617 30.206 ( 0.000 0.000 0.617) 0.617 30.227 ( 0.000 0.000 3.200) 3.200 30.850 ( 0.000 0.000 -6.256) 6.256 34.450 ( 0.000 0.000 -6.568) 6.568 34.450 ( 0.000 0.000 -6.568) 6.568 ======================= Grid point 51 (14/36) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 20.648 0.000 24.044) 31.693 1.882 ( 19.212 0.000 25.208) 31.695 2.468 ( -5.228 0.000 4.981) 7.221 2.515 ( 0.436 0.000 5.852) 5.869 2.671 ( 2.060 0.000 1.298) 2.435 2.780 ( 9.700 0.000 25.862) 27.621 3.125 ( -5.208 0.000 0.612) 5.244 3.308 ( -6.115 0.000 3.441) 7.017 3.488 ( -1.013 0.000 7.072) 7.144 3.550 ( 0.364 0.000 0.393) 0.536 3.671 ( 9.711 0.000 10.503) 14.305 3.830 ( 7.083 0.000 -2.749) 7.598 4.219 ( -7.695 0.000 3.310) 8.377 4.543 ( -3.953 0.000 -0.828) 4.039 4.651 ( 4.695 0.000 -2.647) 5.390 4.875 ( -6.837 0.000 -1.317) 6.962 4.879 ( -10.369 0.000 -0.793) 10.400 5.074 ( -6.340 0.000 -4.366) 7.698 5.382 ( 0.228 0.000 -10.008) 10.010 5.804 ( -5.546 0.000 -1.788) 5.828 5.971 ( 10.193 0.000 0.158) 10.195 6.170 ( 21.317 0.000 -0.003) 21.317 6.228 ( -2.214 0.000 10.470) 10.701 6.554 ( 3.199 0.000 15.738) 16.060 6.602 ( 6.298 0.000 17.111) 18.234 6.661 ( 1.539 0.000 17.149) 17.217 6.808 ( -14.736 0.000 5.912) 15.877 6.991 ( -4.803 0.000 10.441) 11.493 7.308 ( -1.715 0.000 -0.429) 1.768 7.344 ( 9.560 0.000 2.661) 9.923 7.426 ( -2.997 0.000 -3.422) 4.549 7.712 ( 3.338 0.000 1.311) 3.586 7.728 ( 5.333 0.000 -4.474) 6.961 8.274 ( -18.324 0.000 6.328) 19.386 8.431 ( -7.342 0.000 1.740) 7.545 8.503 ( 3.617 0.000 1.765) 4.025 8.709 ( -1.292 0.000 8.172) 8.274 8.864 ( 3.756 0.000 -3.588) 5.194 8.921 ( 10.867 0.000 1.921) 11.035 9.171 ( -3.346 0.000 -0.834) 3.448 9.433 ( 17.143 0.000 7.058) 18.539 9.741 ( -11.359 0.000 -12.969) 17.240 10.285 ( -9.083 0.000 -15.671) 18.113 10.372 ( 1.154 0.000 -2.863) 3.086 10.611 ( 9.414 0.000 -5.365) 10.835 10.943 ( -11.442 0.000 -1.417) 11.529 10.963 ( -8.278 0.000 -9.380) 12.511 11.393 ( -8.879 0.000 -12.955) 15.705 11.463 ( 2.796 0.000 -0.485) 2.838 11.672 ( 3.785 0.000 -17.563) 17.966 11.954 ( 14.390 0.000 -0.002) 14.390 12.146 ( -2.686 0.000 -1.476) 3.065 12.281 ( -1.359 0.000 4.497) 4.698 12.539 ( 10.977 0.000 -0.680) 10.998 12.765 ( 1.671 0.000 -5.042) 5.312 12.806 ( -9.201 0.000 -15.462) 17.992 13.032 ( -0.095 0.000 4.091) 4.092 13.081 ( 3.646 0.000 0.344) 3.662 13.568 ( 6.301 0.000 -4.572) 7.785 13.585 ( -0.959 0.000 -5.218) 5.306 13.827 ( 1.626 0.000 -6.003) 6.219 13.898 ( -7.086 0.000 -11.619) 13.609 14.110 ( 0.930 0.000 -15.440) 15.468 14.110 ( 1.428 0.000 -3.212) 3.516 14.454 ( 5.252 0.000 0.661) 5.293 14.888 ( -10.297 0.000 2.521) 10.601 15.053 ( 2.935 0.000 -11.056) 11.439 15.084 ( 2.686 0.000 8.128) 8.561 15.485 ( -5.670 0.000 -7.927) 9.746 15.527 ( -4.068 0.000 -6.713) 7.849 15.594 ( 6.235 0.000 -14.630) 15.903 16.024 ( -8.172 0.000 -11.188) 13.854 16.368 ( 1.872 0.000 12.009) 12.154 16.642 ( -10.133 0.000 4.259) 10.992 16.941 ( 12.580 0.000 1.537) 12.674 17.227 ( 10.652 0.000 7.598) 13.084 17.577 ( 3.656 0.000 -7.653) 8.482 18.279 ( -17.749 0.000 -4.188) 18.236 18.549 ( 6.573 0.000 -3.035) 7.240 18.803 ( 4.853 0.000 -12.427) 13.341 19.230 ( -11.636 0.000 0.279) 11.640 19.319 ( -9.102 0.000 -1.502) 9.225 19.423 ( 2.060 0.000 6.016) 6.359 19.700 ( 7.113 0.000 2.222) 7.452 19.963 ( 3.689 0.000 1.959) 4.177 20.925 ( -11.936 0.000 -3.032) 12.315 20.968 ( 5.977 0.000 16.150) 17.220 21.331 ( 4.259 0.000 6.874) 8.087 21.378 ( 7.679 0.000 8.643) 11.561 21.504 ( -5.223 0.000 18.000) 18.742 21.634 ( 8.465 0.000 15.878) 17.994 22.269 ( -3.971 0.000 18.664) 19.082 22.440 ( 5.909 0.000 12.590) 13.908 23.306 ( -16.390 0.000 15.401) 22.490 24.986 ( 4.716 0.000 -1.238) 4.876 25.279 ( -1.599 0.000 -1.185) 1.990 25.346 ( 4.563 0.000 -0.154) 4.565 25.614 ( -4.747 0.000 1.923) 5.122 25.716 ( 0.504 0.000 0.534) 0.734 25.778 ( 1.826 0.000 1.262) 2.220 26.249 ( 1.361 0.000 -16.322) 16.379 26.762 ( -18.942 0.000 -2.602) 19.119 27.084 ( 1.655 0.000 -2.351) 2.875 27.301 ( -3.102 0.000 -0.337) 3.120 27.491 ( 4.565 0.000 0.269) 4.573 27.608 ( -3.566 0.000 6.095) 7.061 27.770 ( 10.530 0.000 2.495) 10.821 28.179 ( -0.823 0.000 1.132) 1.400 28.272 ( 0.202 0.000 5.251) 5.255 28.383 ( -3.366 0.000 -1.113) 3.545 28.421 ( 7.817 0.000 4.231) 8.888 29.313 ( -18.751 0.000 10.426) 21.455 29.589 ( 2.812 0.000 -1.176) 3.048 29.669 ( 0.913 0.000 -4.718) 4.805 30.061 ( -1.818 0.000 0.854) 2.008 30.183 ( -2.207 0.000 0.360) 2.236 30.516 ( 12.144 0.000 -5.686) 13.409 30.830 ( -1.940 0.000 -6.216) 6.512 34.479 ( 2.733 0.000 -7.263) 7.760 34.525 ( 5.187 0.000 -10.493) 11.705 ======================= Grid point 52 (15/36) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 7.522 0.000 17.182) 18.756 2.208 ( 5.657 0.000 7.684) 9.541 2.470 ( 13.860 0.000 13.866) 19.605 2.592 ( 5.329 0.000 4.028) 6.680 2.674 ( -1.876 0.000 3.532) 3.999 2.842 ( -13.835 0.000 5.410) 14.855 3.082 ( 7.847 0.000 8.974) 11.921 3.210 ( -4.482 0.000 5.584) 7.160 3.466 ( -0.193 0.000 5.451) 5.454 3.505 ( -3.521 0.000 0.145) 3.524 3.935 ( 10.732 0.000 5.931) 12.262 3.960 ( 3.990 0.000 0.752) 4.060 4.152 ( 7.230 0.000 4.928) 8.749 4.478 ( -8.363 0.000 2.261) 8.663 4.576 ( -10.623 0.000 -0.676) 10.644 4.652 ( -6.919 0.000 -0.053) 6.919 4.838 ( 5.402 0.000 -4.285) 6.895 4.961 ( -5.795 0.000 -4.067) 7.080 5.461 ( 7.534 0.000 -6.942) 10.245 5.646 ( -9.803 0.000 -4.524) 10.797 6.188 ( 8.448 0.000 13.739) 16.128 6.233 ( 1.749 0.000 17.710) 17.796 6.398 ( 3.247 0.000 7.465) 8.141 6.486 ( -9.361 0.000 9.596) 13.406 6.605 ( 2.395 0.000 6.687) 7.103 6.749 ( -2.880 0.000 7.772) 8.289 6.874 ( 20.356 0.000 21.854) 29.866 7.099 ( 11.558 0.000 1.131) 11.614 7.120 ( -8.887 0.000 10.321) 13.620 7.315 ( -10.291 0.000 -1.840) 10.454 7.449 ( 4.032 0.000 -0.271) 4.041 7.760 ( -21.069 0.000 3.321) 21.329 7.881 ( 3.008 0.000 2.508) 3.916 7.890 ( 7.671 0.000 -0.382) 7.681 8.372 ( 3.830 0.000 -3.056) 4.900 8.537 ( -5.715 0.000 1.843) 6.005 8.711 ( 1.403 0.000 -2.589) 2.945 8.787 ( -6.959 0.000 -7.167) 9.989 9.087 ( 6.239 0.000 4.073) 7.451 9.184 ( -1.621 0.000 -2.676) 3.129 9.630 ( 6.938 0.000 -7.810) 10.447 9.810 ( 9.672 0.000 8.901) 13.144 10.059 ( -2.587 0.000 -19.820) 19.989 10.373 ( -11.576 0.000 -6.087) 13.078 10.582 ( -0.107 0.000 -2.823) 2.825 10.775 ( -11.955 0.000 -8.789) 14.838 10.962 ( 11.142 0.000 -8.661) 14.113 11.170 ( -10.517 0.000 -10.050) 14.547 11.560 ( 6.458 0.000 -0.861) 6.515 11.679 ( -4.033 0.000 -6.123) 7.331 12.149 ( 1.801 0.000 2.504) 3.085 12.150 ( 0.769 0.000 -3.137) 3.230 12.363 ( 12.647 0.000 -2.685) 12.929 12.588 ( -4.637 0.000 -9.604) 10.665 12.734 ( -0.291 0.000 2.744) 2.759 12.805 ( -1.297 0.000 -1.747) 2.176 13.094 ( 0.897 0.000 -6.692) 6.751 13.099 ( 4.731 0.000 -1.975) 5.127 13.491 ( -1.466 0.000 -4.031) 4.290 13.600 ( -6.853 0.000 -2.066) 7.157 13.879 ( 6.345 0.000 -10.241) 12.047 13.943 ( 3.879 0.000 -13.583) 14.126 14.082 ( -1.040 0.000 -7.019) 7.095 14.104 ( -0.924 0.000 -16.625) 16.651 14.543 ( 2.780 0.000 0.297) 2.796 14.661 ( -10.441 0.000 1.005) 10.489 15.167 ( 6.111 0.000 8.233) 10.253 15.187 ( 10.553 0.000 -14.736) 18.125 15.324 ( -8.984 0.000 2.812) 9.414 15.403 ( -9.133 0.000 -9.531) 13.201 15.736 ( 6.684 0.000 -12.280) 13.981 15.862 ( -7.038 0.000 -11.661) 13.620 16.410 ( 2.536 0.000 7.657) 8.067 16.485 ( -5.559 0.000 5.987) 8.169 17.240 ( 15.204 0.000 5.193) 16.066 17.378 ( 2.685 0.000 5.635) 6.242 17.653 ( 4.702 0.000 -6.879) 8.332 17.883 ( -19.225 0.000 -4.468) 19.738 18.728 ( 11.333 0.000 0.946) 11.373 18.942 ( 8.525 0.000 -11.222) 14.093 18.980 ( -13.378 0.000 2.562) 13.621 19.120 ( -9.608 0.000 -5.817) 11.232 19.490 ( 5.026 0.000 6.883) 8.523 19.625 ( -8.076 0.000 6.439) 10.329 20.268 ( 20.006 0.000 -4.226) 20.447 20.640 ( -16.857 0.000 -4.221) 17.378 21.129 ( 9.361 0.000 14.612) 17.353 21.307 ( -7.565 0.000 13.311) 15.311 21.446 ( 0.807 0.000 12.917) 12.942 21.454 ( 0.897 0.000 12.805) 12.837 21.878 ( 13.772 0.000 11.450) 17.910 22.122 ( -10.331 0.000 13.467) 16.973 22.638 ( 13.395 0.000 17.632) 22.142 22.951 ( -17.747 0.000 18.803) 25.856 25.105 ( 6.603 0.000 -2.719) 7.141 25.220 ( -4.504 0.000 -2.712) 5.258 25.443 ( 4.737 0.000 1.391) 4.937 25.528 ( -4.053 0.000 2.610) 4.821 25.736 ( 1.623 0.000 0.670) 1.756 25.775 ( -1.751 0.000 0.514) 1.825 26.310 ( 5.190 0.000 -11.387) 12.514 26.466 ( -10.949 0.000 -5.520) 12.262 27.134 ( 3.475 0.000 -1.549) 3.805 27.218 ( -4.695 0.000 -0.721) 4.750 27.532 ( 1.026 0.000 3.516) 3.663 27.555 ( -1.646 0.000 5.105) 5.364 27.977 ( 9.271 0.000 1.761) 9.437 28.123 ( -5.269 0.000 2.998) 6.062 28.265 ( 0.709 0.000 0.528) 0.884 28.310 ( -3.454 0.000 -0.229) 3.462 28.652 ( 14.076 0.000 8.784) 16.592 28.957 ( -16.669 0.000 12.540) 20.860 29.649 ( 2.681 0.000 -2.318) 3.544 29.679 ( -0.264 0.000 -3.761) 3.770 30.072 ( 2.072 0.000 -0.320) 2.096 30.127 ( -3.177 0.000 -0.115) 3.179 30.686 ( 5.879 0.000 -6.836) 9.016 30.775 ( -3.528 0.000 -6.347) 7.262 34.543 ( 3.244 0.000 -9.209) 9.764 34.581 ( 0.069 0.000 -11.472) 11.473 ======================= Grid point 56 (16/36) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 12.839 12.839 21.013) 27.771 2.097 ( 11.820 11.820 22.493) 28.025 2.443 ( -1.760 -1.760 3.969) 4.685 2.475 ( -2.538 -2.538 5.640) 6.685 2.702 ( 3.719 3.719 2.145) 5.680 2.938 ( 13.071 13.071 16.743) 24.940 2.992 ( -9.722 -9.722 2.221) 13.927 3.301 ( -1.684 -1.684 2.869) 3.729 3.505 ( -1.172 -1.172 9.738) 9.878 3.537 ( 0.042 0.042 0.723) 0.725 3.785 ( 7.326 7.326 7.706) 12.912 3.856 ( 3.778 3.778 -2.218) 5.786 4.135 ( -3.976 -3.976 4.471) 7.184 4.583 ( -0.462 -0.462 -1.967) 2.073 4.628 ( 1.681 1.681 -0.347) 2.402 4.781 ( -6.954 -6.954 -2.358) 10.114 4.895 ( -3.219 -3.219 0.855) 4.632 4.982 ( -5.857 -5.857 -4.627) 9.487 5.420 ( 3.796 3.796 -7.985) 9.622 5.862 ( 0.972 0.972 0.328) 1.413 6.040 ( -2.082 -2.082 2.073) 3.600 6.110 ( 9.663 9.663 -1.555) 13.754 6.273 ( 3.280 3.280 17.050) 17.670 6.523 ( -10.183 -10.183 12.255) 18.910 6.656 ( 3.217 3.217 23.036) 23.481 6.670 ( 2.577 2.577 13.187) 13.682 6.858 ( 13.866 13.866 2.860) 19.816 7.058 ( -3.483 -3.483 8.627) 9.934 7.224 ( -3.722 -3.722 1.928) 5.605 7.275 ( -0.982 -0.982 -2.543) 2.897 7.465 ( -0.712 -0.712 2.882) 3.052 7.695 ( -0.125 -0.125 0.137) 0.224 7.829 ( 5.100 5.100 -2.234) 7.550 8.049 ( -12.066 -12.066 -4.591) 17.670 8.237 ( -13.196 -13.196 14.483) 23.623 8.537 ( -8.066 -8.066 1.116) 11.461 8.668 ( 2.914 2.914 1.631) 4.433 8.989 ( 1.712 1.712 -8.564) 8.900 9.084 ( 12.359 12.359 -4.614) 18.076 9.315 ( 13.824 13.824 8.449) 21.298 9.414 ( 8.225 8.225 -1.922) 11.790 9.875 ( 5.630 5.630 -0.231) 7.965 10.245 ( -4.183 -4.183 -15.355) 16.455 10.395 ( -4.030 -4.030 -16.402) 17.364 10.490 ( -1.607 -1.607 -2.166) 3.140 10.845 ( -6.715 -6.715 -7.779) 12.275 10.957 ( -2.770 -2.770 2.526) 4.661 11.468 ( 2.876 2.876 -6.177) 7.395 11.477 ( -8.041 -8.041 -15.843) 19.502 11.599 ( 4.052 4.052 -9.185) 10.826 11.885 ( -2.207 -2.207 6.024) 6.784 12.184 ( -0.005 -0.005 -5.244) 5.244 12.233 ( -8.241 -8.241 2.711) 11.966 12.532 ( 5.224 5.224 -4.420) 8.609 12.737 ( -6.536 -6.536 -6.192) 11.126 12.892 ( 8.960 8.960 -2.077) 12.841 12.921 ( -4.346 -4.346 -2.730) 6.726 13.223 ( 8.137 8.137 0.285) 11.512 13.480 ( -8.509 -8.509 -1.556) 12.134 13.558 ( 1.411 1.411 -5.098) 5.475 13.743 ( -1.666 -1.666 -15.837) 16.011 14.054 ( 0.815 0.815 -7.002) 7.096 14.071 ( 1.468 1.468 -5.755) 6.118 14.180 ( 3.701 3.701 -13.180) 14.182 14.435 ( 0.698 0.698 -0.366) 1.053 14.928 ( -4.491 -4.491 -4.673) 7.884 14.978 ( 0.662 0.662 8.526) 8.577 15.163 ( 6.428 6.428 -11.136) 14.375 15.373 ( -6.857 -6.857 -2.577) 10.034 15.539 ( 0.520 0.520 -7.527) 7.562 15.652 ( 3.201 3.201 -9.742) 10.743 15.928 ( -8.520 -8.520 -14.881) 19.148 16.419 ( 3.894 3.894 10.119) 11.520 16.617 ( -3.749 -3.749 7.978) 9.579 16.993 ( 8.739 8.739 3.585) 12.868 17.325 ( 7.155 7.155 5.330) 11.436 17.619 ( 3.611 3.611 -7.204) 8.831 18.231 ( -9.003 -9.003 -2.925) 13.063 18.442 ( -4.398 -4.398 -0.675) 6.256 18.817 ( 1.453 1.453 -13.952) 14.102 19.065 ( -14.398 -14.398 6.211) 21.288 19.216 ( -3.897 -3.897 -5.316) 7.658 19.593 ( 7.979 7.979 4.694) 12.222 19.852 ( 11.087 11.087 -0.825) 15.701 19.915 ( -0.474 -0.474 3.069) 3.141 20.873 ( -7.171 -7.171 -3.786) 10.825 20.966 ( 1.878 1.878 13.211) 13.476 21.339 ( 3.972 3.972 10.898) 12.261 21.380 ( -3.915 -3.915 10.526) 11.893 21.555 ( -0.239 -0.239 18.102) 18.105 21.688 ( 10.187 10.187 11.673) 18.542 22.307 ( 0.698 0.698 21.793) 21.815 22.425 ( 1.336 1.336 10.188) 10.361 23.158 ( -13.194 -13.194 17.526) 25.599 25.028 ( 4.197 4.197 -2.013) 6.268 25.329 ( 1.677 1.677 -1.721) 2.931 25.341 ( 1.923 1.923 -0.606) 2.787 25.597 ( -2.324 -2.324 2.733) 4.275 25.649 ( -3.034 -3.034 -0.576) 4.329 25.846 ( 3.663 3.663 2.231) 5.640 26.255 ( 0.950 0.950 -15.200) 15.259 26.637 ( -10.186 -10.186 -2.933) 14.701 27.093 ( 1.172 1.172 -2.121) 2.692 27.298 ( -1.446 -1.446 -0.337) 2.073 27.440 ( -2.088 -2.088 2.384) 3.795 27.561 ( -4.198 -4.198 5.714) 8.240 27.896 ( 9.922 9.922 1.617) 14.124 28.205 ( 0.772 0.772 -0.022) 1.092 28.325 ( 1.233 1.233 5.003) 5.298 28.369 ( 0.140 0.140 2.699) 2.707 28.409 ( 2.205 2.205 2.689) 4.117 29.179 ( -12.697 -12.697 13.454) 22.438 29.567 ( 0.419 0.419 -1.509) 1.621 29.672 ( -0.124 -0.124 -4.280) 4.284 30.073 ( 0.914 0.914 -0.742) 1.490 30.154 ( -1.834 -1.834 0.405) 2.626 30.612 ( 6.464 6.464 -7.286) 11.690 30.826 ( -0.421 -0.421 -6.227) 6.256 34.488 ( 1.748 1.748 -7.334) 7.739 34.571 ( 2.652 2.652 -11.786) 12.368 ======================= Grid point 57 (17/36) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.186 ( 8.149 5.630 13.523) 16.762 2.267 ( 2.341 4.362 8.048) 9.448 2.422 ( 8.118 -3.266 12.041) 14.885 2.501 ( 2.183 -5.914 3.427) 7.176 2.743 ( -5.967 0.594 6.345) 8.730 2.780 ( -5.571 -1.176 4.551) 7.289 3.178 ( 6.089 7.395 7.288) 12.037 3.290 ( 1.628 1.679 5.482) 5.960 3.433 ( -3.257 -0.416 4.122) 5.270 3.535 ( -1.241 1.660 0.515) 2.136 3.838 ( 2.855 -1.557 5.511) 6.399 3.934 ( -0.903 -1.742 1.774) 2.645 4.258 ( 15.463 5.644 2.031) 16.586 4.552 ( -1.641 4.819 0.869) 5.164 4.576 ( -9.982 -2.893 -0.842) 10.427 4.677 ( -5.980 3.395 0.671) 6.909 4.797 ( 2.538 -2.207 -1.625) 3.735 4.899 ( -4.822 -4.756 -2.242) 7.134 5.547 ( 8.742 8.391 -4.126) 12.800 5.746 ( -9.152 9.091 -1.842) 13.030 6.099 ( 4.877 -9.359 10.493) 14.882 6.231 ( -4.749 -0.423 14.862) 15.608 6.340 ( 6.335 0.668 6.220) 8.903 6.447 ( 3.630 -4.720 13.142) 14.428 6.662 ( 1.100 3.948 11.201) 11.928 6.773 ( -2.183 -2.860 11.375) 11.931 6.951 ( 2.821 7.401 14.848) 16.829 7.072 ( 2.751 1.088 4.852) 5.682 7.169 ( -0.651 0.278 2.985) 3.068 7.278 ( -1.341 -0.840 3.160) 3.534 7.438 ( 1.678 -1.608 -2.967) 3.769 7.707 ( -1.255 -7.336 -0.974) 7.506 7.776 ( -13.165 -1.476 5.424) 14.315 7.929 ( 4.257 -8.219 0.568) 9.273 8.065 ( -1.202 -7.892 3.643) 8.775 8.392 ( -5.834 -16.480 5.949) 18.467 8.734 ( 1.849 3.360 -7.329) 8.272 8.914 ( -3.493 12.389 -12.783) 18.141 9.370 ( 15.583 9.578 -5.323) 19.050 9.512 ( 6.699 26.014 3.298) 27.064 9.677 ( 3.706 18.009 1.355) 18.437 9.872 ( -10.509 0.997 -5.288) 11.807 10.095 ( 7.198 3.454 -13.392) 15.591 10.384 ( -4.064 -1.682 -9.164) 10.164 10.544 ( 6.026 -2.189 -3.635) 7.370 10.718 ( -5.736 -4.191 -8.746) 11.267 10.911 ( -1.140 -2.172 -5.362) 5.897 11.172 ( -12.882 -2.145 -6.307) 14.502 11.593 ( 2.029 -8.334 -4.000) 9.464 11.645 ( 3.401 1.920 -6.827) 7.866 11.915 ( -1.097 -12.095 1.641) 12.255 11.997 ( -4.710 -9.785 0.483) 10.870 12.282 ( 7.600 -12.547 2.175) 14.830 12.530 ( -13.375 -13.096 4.616) 19.280 12.684 ( 7.453 4.458 -11.901) 14.733 12.835 ( -3.029 0.926 -8.051) 8.652 13.096 ( 6.875 7.639 -0.835) 10.312 13.287 ( -1.964 4.889 -5.054) 7.301 13.423 ( 4.470 -1.572 -6.296) 7.880 13.555 ( -2.615 -4.722 -4.559) 7.066 13.788 ( 4.059 -6.699 -10.641) 13.213 13.964 ( -6.598 0.969 -10.576) 12.503 14.095 ( 3.139 4.039 -8.640) 10.041 14.209 ( -2.576 5.655 -9.798) 11.603 14.527 ( 8.256 0.583 -2.287) 8.587 14.730 ( -11.216 3.879 -3.416) 12.350 15.083 ( 6.673 -2.507 6.239) 9.473 15.223 ( -6.149 -1.437 0.925) 6.382 15.336 ( 8.364 4.609 -13.036) 16.159 15.517 ( -4.930 4.405 -6.194) 9.060 15.679 ( -0.846 -3.426 -10.651) 11.221 15.786 ( -2.835 -6.829 -14.118) 15.937 16.472 ( 0.914 4.490 13.172) 13.946 16.547 ( -1.784 5.428 4.261) 7.127 17.257 ( 14.570 3.859 7.391) 16.786 17.429 ( 1.224 4.183 6.118) 7.512 17.697 ( 4.850 3.954 -6.584) 9.083 17.912 ( -17.565 2.780 -3.700) 18.165 18.497 ( 6.995 -17.766 2.510) 19.258 18.770 ( -11.645 -17.543 2.983) 21.266 18.867 ( 0.768 -9.085 -13.639) 16.406 19.148 ( -2.321 5.166 -5.907) 8.183 19.703 ( 4.000 15.441 4.265) 16.511 19.795 ( -4.589 13.890 4.542) 15.317 20.237 ( 18.630 -2.824 -2.608) 19.023 20.639 ( -14.578 -1.210 -4.328) 15.255 21.069 ( 6.950 -4.230 10.921) 13.619 21.249 ( -7.715 -6.699 10.694) 14.790 21.433 ( 3.985 1.409 13.528) 14.172 21.522 ( -2.044 3.540 16.360) 16.863 21.935 ( 11.778 6.779 12.767) 18.647 22.207 ( -8.160 7.047 15.671) 19.022 22.578 ( 11.723 -5.826 16.678) 21.202 22.863 ( -15.086 -8.097 18.408) 25.140 25.129 ( 4.769 3.157 -3.368) 6.637 25.294 ( -2.614 5.783 -3.627) 7.310 25.436 ( 4.874 -0.753 0.386) 4.947 25.525 ( -4.152 -0.366 2.185) 4.706 25.621 ( -0.580 -6.404 0.088) 6.431 25.893 ( 0.998 6.525 2.094) 6.925 26.306 ( 4.558 -0.259 -11.068) 11.972 26.441 ( -8.647 -2.502 -5.907) 10.767 27.131 ( 2.443 -0.061 -1.466) 2.850 27.234 ( -3.724 1.433 -0.385) 4.009 27.440 ( 1.481 -6.481 3.790) 7.652 27.487 ( -2.957 -5.890 4.878) 8.199 28.085 ( 8.263 8.866 2.748) 12.427 28.202 ( -1.626 3.732 1.520) 4.345 28.284 ( -1.889 1.827 1.118) 2.856 28.310 ( -3.574 3.059 1.705) 5.004 28.613 ( 13.384 -3.989 8.190) 16.190 28.894 ( -14.733 -6.275 12.308) 20.197 29.606 ( 2.655 -2.776 -2.125) 4.390 29.656 ( -1.572 -2.150 -3.205) 4.167 30.093 ( 1.149 1.604 -1.097) 2.257 30.123 ( -1.420 -0.230 -0.432) 1.502 30.703 ( 2.397 1.305 -7.919) 8.376 30.815 ( -0.462 3.254 -6.103) 6.932 34.541 ( 3.094 0.216 -8.820) 9.350 34.588 ( -1.069 0.225 -11.062) 11.116 ======================= Grid point 62 (18/36) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 4.330 4.330 5.717) 8.378 2.327 ( 2.630 2.630 9.353) 10.066 2.396 ( -1.166 -1.166 5.151) 5.408 2.397 ( -1.713 -1.713 4.852) 5.423 2.681 ( -2.288 -2.288 5.848) 6.684 2.842 ( 2.463 2.463 6.417) 7.301 3.205 ( -2.324 -2.324 7.573) 8.256 3.232 ( -3.980 -3.980 9.293) 10.864 3.510 ( 4.002 4.002 2.219) 6.080 3.547 ( 0.339 0.339 2.821) 2.861 3.906 ( 7.739 7.739 2.051) 11.135 4.006 ( 3.022 3.022 -0.925) 4.373 4.269 ( 0.594 0.594 -1.747) 1.939 4.420 ( -10.537 -10.537 -2.280) 15.074 4.673 ( -0.120 -0.120 2.672) 2.678 4.713 ( 5.797 5.797 1.060) 8.266 4.759 ( -2.312 -2.312 3.874) 5.069 4.869 ( 0.578 0.578 -2.510) 2.640 5.767 ( 12.098 12.098 3.135) 17.394 5.909 ( 1.028 1.028 1.593) 2.156 5.952 ( -1.036 -1.036 8.850) 8.970 6.210 ( -1.957 -1.957 10.050) 10.424 6.295 ( -4.017 -4.017 17.914) 18.794 6.415 ( 0.229 0.229 8.106) 8.112 6.680 ( -2.518 -2.518 6.638) 7.532 6.689 ( -1.777 -1.777 9.094) 9.434 7.063 ( -1.756 -1.756 3.951) 4.667 7.066 ( 4.622 4.622 7.328) 9.820 7.199 ( -2.471 -2.471 11.920) 12.422 7.316 ( 4.276 4.276 -2.500) 6.544 7.415 ( 4.379 4.379 2.721) 6.764 7.588 ( -3.716 -3.716 -2.741) 5.927 7.725 ( -7.103 -7.103 9.388) 13.749 7.730 ( -5.086 -5.086 -3.156) 7.855 8.043 ( 0.795 0.795 7.723) 7.804 8.126 ( -7.627 -7.627 6.459) 12.572 8.761 ( -0.038 -0.038 -7.939) 7.939 9.236 ( 12.854 12.854 -10.138) 20.814 9.443 ( 9.598 9.598 -6.718) 15.146 9.827 ( -7.545 -7.545 -8.403) 13.582 9.873 ( -8.855 -8.855 -14.770) 19.365 10.092 ( 19.998 19.998 -0.663) 28.289 10.267 ( 20.229 20.229 -2.992) 28.764 10.372 ( 6.130 6.130 -3.223) 9.248 10.578 ( 4.786 4.786 -9.709) 11.835 10.674 ( -3.298 -3.298 -11.115) 12.054 10.831 ( -3.650 -3.650 -2.614) 5.787 11.097 ( -10.315 -10.315 -0.160) 14.588 11.146 ( -21.205 -21.205 -1.246) 30.014 11.730 ( 2.739 2.739 -7.771) 8.683 11.764 ( -3.599 -3.599 1.292) 5.251 11.960 ( -0.165 -0.165 -0.251) 0.343 12.040 ( -3.441 -3.441 7.009) 8.533 12.221 ( -13.945 -13.945 8.559) 21.499 12.793 ( 5.724 5.724 -16.143) 18.059 12.874 ( -0.778 -0.778 -16.306) 16.343 13.160 ( 3.166 3.166 1.876) 4.854 13.291 ( -7.636 -7.636 -0.744) 10.825 13.439 ( 5.933 5.933 -8.711) 12.095 13.546 ( 0.912 0.912 -0.867) 1.555 13.679 ( -3.055 -3.055 -13.611) 14.280 13.898 ( -4.606 -4.606 -14.195) 15.618 14.226 ( 7.301 7.301 -4.909) 11.433 14.313 ( 0.638 0.638 -3.958) 4.060 14.559 ( 5.065 5.065 -7.323) 10.243 14.744 ( -4.230 -4.230 -7.379) 9.499 15.116 ( 5.852 5.852 7.223) 10.985 15.211 ( -1.653 -1.653 4.925) 5.452 15.387 ( 2.315 2.315 -12.458) 12.881 15.516 ( -2.623 -2.623 -7.382) 8.261 15.562 ( -7.668 -7.668 -21.160) 23.777 15.742 ( 1.732 1.732 -7.582) 7.968 16.531 ( 1.361 1.361 20.948) 21.036 16.645 ( 3.058 3.058 -0.528) 4.357 17.418 ( 10.265 10.265 11.802) 18.709 17.511 ( 2.302 2.302 10.123) 10.634 17.789 ( 5.287 5.287 -5.493) 9.278 17.946 ( -3.869 -3.869 -2.439) 5.991 18.200 ( -4.538 -4.538 1.372) 6.562 18.395 ( -17.170 -17.170 3.246) 24.498 18.734 ( -3.926 -3.926 -21.860) 22.554 19.220 ( 1.837 1.837 -5.427) 6.017 19.943 ( 7.983 7.983 6.044) 12.806 20.098 ( 8.183 8.183 0.092) 11.573 20.196 ( 4.962 4.962 -0.632) 7.045 20.527 ( -10.406 -10.406 -3.839) 15.209 21.028 ( 0.989 0.989 7.726) 7.852 21.105 ( -6.245 -6.245 8.083) 11.972 21.468 ( 1.284 1.284 15.009) 15.118 21.569 ( 1.139 1.139 17.117) 17.192 22.127 ( 10.802 10.802 15.559) 21.805 22.326 ( 0.182 0.182 21.498) 21.499 22.455 ( -2.218 -2.218 14.464) 14.800 22.681 ( -8.395 -8.395 14.845) 19.009 25.218 ( 4.368 4.368 -5.227) 8.092 25.399 ( 1.489 1.489 -4.883) 5.318 25.411 ( 1.308 1.308 -1.185) 2.197 25.497 ( -4.046 -4.046 -1.803) 5.999 25.524 ( -1.290 -1.290 4.534) 4.887 25.999 ( 3.436 3.436 3.776) 6.154 26.314 ( 1.536 1.536 -9.899) 10.135 26.373 ( -3.874 -3.874 -7.412) 9.218 27.138 ( 0.613 0.613 -1.139) 1.431 27.259 ( 0.383 0.383 -0.165) 0.566 27.343 ( -1.698 -1.698 4.487) 5.089 27.381 ( -4.174 -4.174 4.463) 7.400 28.221 ( 1.780 1.780 1.516) 2.938 28.223 ( 0.229 0.229 0.279) 0.427 28.329 ( 6.799 6.799 3.615) 10.272 28.484 ( 2.220 2.220 8.195) 8.776 28.509 ( 1.973 1.973 4.965) 5.695 28.722 ( -10.588 -10.588 9.927) 17.966 29.574 ( -0.547 -0.547 -2.109) 2.247 29.616 ( -1.393 -1.393 -2.227) 2.973 30.117 ( 0.621 0.621 -1.546) 1.778 30.121 ( 0.051 0.051 -1.156) 1.158 30.724 ( 0.615 0.615 -9.023) 9.065 30.869 ( 1.562 1.562 -5.946) 6.343 34.557 ( 1.201 1.201 -8.802) 8.964 34.581 ( -0.973 -0.973 -9.821) 9.917 ======================= Grid point 75 (19/36) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( -0.000 0.000 19.130) 19.130 2.138 ( 0.000 0.000 19.130) 19.130 2.579 ( -0.000 0.000 -2.910) 2.910 2.654 ( 0.000 0.000 5.084) 5.084 2.654 ( -0.000 0.000 5.084) 5.084 3.090 ( 0.000 0.000 9.360) 9.360 3.156 ( -0.000 0.000 -0.502) 0.502 3.508 ( 0.000 0.000 4.574) 4.574 3.561 ( 0.000 0.000 4.125) 4.125 3.561 ( 0.000 0.000 4.125) 4.125 3.670 ( 0.000 0.000 -1.728) 1.728 3.830 ( 0.000 0.000 4.118) 4.118 4.409 ( 0.000 0.000 5.893) 5.893 4.538 ( 0.000 0.000 -2.477) 2.477 4.538 ( 0.000 0.000 -2.477) 2.477 4.930 ( 0.000 0.000 -2.804) 2.804 4.930 ( 0.000 0.000 -2.804) 2.804 5.085 ( 0.000 0.000 -2.885) 2.885 5.151 ( 0.000 0.000 -9.536) 9.536 5.798 ( 0.000 0.000 -4.103) 4.103 5.894 ( 0.000 0.000 3.342) 3.342 5.894 ( -0.000 0.000 3.342) 3.342 6.329 ( 0.000 0.000 1.333) 1.333 6.745 ( 0.000 0.000 5.304) 5.304 6.745 ( -0.000 0.000 5.304) 5.304 7.182 ( 0.000 -0.000 0.456) 0.456 7.182 ( 0.000 0.000 0.456) 0.456 7.246 ( -0.000 0.000 3.518) 3.518 7.259 ( 0.000 0.000 9.717) 9.717 7.304 ( 0.000 0.000 38.650) 38.650 7.424 ( 0.000 0.000 -4.084) 4.084 7.893 ( -0.000 0.000 18.430) 18.430 7.893 ( 0.000 0.000 18.430) 18.430 8.201 ( 0.000 0.000 -5.533) 5.533 8.700 ( -0.000 -0.000 11.169) 11.169 8.705 ( 0.000 0.000 -2.536) 2.536 8.705 ( 0.000 -0.000 -2.536) 2.536 9.034 ( 0.000 0.000 20.166) 20.166 9.153 ( -0.000 0.000 18.871) 18.871 9.313 ( 0.000 0.000 6.628) 6.628 9.313 ( 0.000 0.000 6.628) 6.628 9.442 ( -0.000 0.000 -13.414) 13.414 10.147 ( 0.000 0.000 -7.819) 7.819 10.147 ( 0.000 0.000 -7.819) 7.819 10.725 ( 0.000 0.000 5.249) 5.249 10.834 ( -0.000 0.000 -11.887) 11.887 10.834 ( 0.000 0.000 -11.887) 11.887 11.081 ( 0.000 0.000 -29.511) 29.511 11.201 ( -0.000 -0.000 -10.169) 10.169 11.452 ( 0.000 0.000 -1.261) 1.261 11.879 ( 0.000 0.000 4.835) 4.835 12.190 ( 0.000 0.000 -3.134) 3.134 12.283 ( 0.000 0.000 -7.844) 7.844 12.283 ( 0.000 -0.000 -7.844) 7.844 12.493 ( 0.000 -0.000 -28.842) 28.842 12.705 ( -0.000 0.000 -1.074) 1.074 13.012 ( 0.000 0.000 -1.557) 1.557 13.012 ( -0.000 -0.000 -1.557) 1.557 13.400 ( 0.000 0.000 -3.064) 3.064 13.400 ( -0.000 0.000 -3.064) 3.064 13.451 ( -0.000 0.000 -32.831) 32.831 13.978 ( -0.000 -0.000 -1.391) 1.391 13.978 ( 0.000 0.000 -1.391) 1.391 14.008 ( -0.000 0.000 5.882) 5.882 14.434 ( 0.000 0.000 0.841) 0.841 14.890 ( 0.000 0.000 -9.437) 9.437 14.890 ( 0.000 0.000 -9.437) 9.437 15.013 ( 0.000 0.000 -21.967) 21.967 15.303 ( 0.000 0.000 11.617) 11.617 15.461 ( 0.000 0.000 -2.572) 2.572 15.461 ( 0.000 0.000 -2.572) 2.572 15.940 ( 0.000 0.000 -8.128) 8.128 16.700 ( 0.000 0.000 17.529) 17.529 16.743 ( 0.000 0.000 -3.760) 3.760 16.743 ( 0.000 0.000 -3.760) 3.760 17.321 ( 0.000 0.000 10.929) 10.929 17.389 ( -0.000 0.000 -5.532) 5.532 18.387 ( -0.000 -0.000 -3.695) 3.695 18.387 ( -0.000 -0.000 -3.695) 3.695 18.521 ( 0.000 0.000 -10.088) 10.088 19.160 ( 0.000 0.000 -11.686) 11.686 19.560 ( 0.000 -0.000 1.496) 1.496 19.576 ( 0.000 -0.000 10.197) 10.197 19.576 ( 0.000 0.000 10.197) 10.197 20.147 ( 0.000 0.000 8.290) 8.290 21.008 ( 0.000 0.000 -3.204) 3.204 21.295 ( 0.000 0.000 17.705) 17.705 21.362 ( 0.000 0.000 4.144) 4.144 21.362 ( -0.000 -0.000 4.144) 4.144 21.938 ( -0.000 0.000 16.431) 16.431 21.938 ( -0.000 -0.000 16.431) 16.431 22.585 ( 0.000 0.000 8.440) 8.440 22.720 ( 0.000 0.000 18.927) 18.927 23.698 ( -0.000 -0.000 8.343) 8.343 24.929 ( 0.000 0.000 -0.415) 0.415 25.247 ( 0.000 -0.000 -3.615) 3.615 25.247 ( 0.000 0.000 -3.615) 3.615 25.747 ( 0.000 0.000 2.969) 2.969 25.747 ( -0.000 0.000 2.969) 2.969 25.754 ( -0.000 0.000 1.680) 1.680 25.869 ( 0.000 -0.000 -16.936) 16.936 26.929 ( -0.000 -0.000 -7.033) 7.033 27.010 ( 0.000 0.000 -2.777) 2.777 27.331 ( -0.000 -0.000 0.179) 0.179 27.331 ( -0.000 0.000 0.179) 0.179 27.789 ( 0.000 0.000 6.087) 6.087 27.789 ( 0.000 0.000 6.087) 6.087 28.171 ( 0.000 0.000 -0.296) 0.296 28.383 ( 0.000 0.000 0.033) 0.033 28.388 ( -0.000 0.000 -1.311) 1.311 28.451 ( -0.000 -0.000 10.592) 10.592 29.534 ( -0.000 0.000 -1.516) 1.516 29.534 ( 0.000 0.000 -1.516) 1.516 29.544 ( -0.000 0.000 -5.543) 5.543 30.228 ( -0.000 -0.000 1.482) 1.482 30.228 ( 0.000 0.000 1.482) 1.482 30.288 ( -0.000 0.000 2.494) 2.494 30.705 ( 0.000 0.000 -7.442) 7.442 34.312 ( 0.000 0.000 -6.408) 6.408 34.312 ( -0.000 -0.000 -6.408) 6.408 ======================= Grid point 76 (20/36) ======================= q-point: ( 0.20 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 7.770 0.000 13.445) 15.529 2.295 ( 11.960 0.000 14.059) 18.458 2.562 ( 0.828 0.000 2.974) 3.087 2.622 ( -1.728 0.000 5.692) 5.948 2.705 ( 3.490 0.000 3.106) 4.672 3.072 ( -3.290 0.000 5.252) 6.197 3.149 ( 0.152 0.000 1.972) 1.978 3.396 ( -5.745 0.000 3.268) 6.610 3.576 ( -1.154 0.000 3.158) 3.363 3.609 ( 3.392 0.000 5.013) 6.053 3.803 ( 10.101 0.000 0.425) 10.110 3.860 ( 4.471 0.000 3.898) 5.932 4.321 ( -6.795 0.000 5.852) 8.968 4.525 ( -0.832 0.000 -0.780) 1.140 4.593 ( 4.643 0.000 -2.774) 5.409 4.837 ( -7.033 0.000 -2.073) 7.332 4.846 ( -10.155 0.000 -2.018) 10.353 4.991 ( -6.634 0.000 -3.528) 7.514 5.168 ( 2.282 0.000 -9.765) 10.028 5.782 ( -10.128 0.000 -0.438) 10.137 5.933 ( 13.285 0.000 -3.182) 13.661 6.225 ( 27.379 0.000 4.626) 27.767 6.393 ( 5.224 0.000 6.363) 8.233 6.771 ( 0.555 0.000 -0.279) 0.621 6.780 ( 3.090 0.000 5.549) 6.351 7.034 ( -10.409 0.000 12.866) 16.550 7.089 ( -4.712 0.000 14.180) 14.942 7.248 ( 0.721 0.000 11.200) 11.223 7.304 ( -4.722 0.000 -0.834) 4.796 7.405 ( 7.503 0.000 2.753) 7.992 7.463 ( 10.687 0.000 18.043) 20.970 7.845 ( -1.923 0.000 14.690) 14.816 7.876 ( -1.635 0.000 12.078) 12.189 8.369 ( 8.967 0.000 2.484) 9.305 8.508 ( -8.747 0.000 5.964) 10.587 8.560 ( -12.529 0.000 -2.948) 12.872 8.816 ( -5.499 0.000 3.233) 6.379 8.852 ( -14.243 0.000 5.789) 15.374 9.109 ( 9.205 0.000 16.134) 18.575 9.230 ( 0.227 0.000 11.254) 11.256 9.554 ( 14.861 0.000 3.463) 15.259 9.609 ( 4.016 0.000 1.391) 4.250 10.016 ( -11.689 0.000 -7.524) 13.901 10.141 ( -2.894 0.000 -11.434) 11.795 10.463 ( -5.488 0.000 -11.524) 12.764 10.736 ( -8.225 0.000 -13.848) 16.107 10.994 ( -3.172 0.000 3.252) 4.542 11.057 ( -3.607 0.000 -17.544) 17.911 11.331 ( 11.282 0.000 -13.751) 17.786 11.457 ( 4.098 0.000 -1.476) 4.356 11.924 ( 7.425 0.000 -2.789) 7.932 12.079 ( -5.011 0.000 -6.628) 8.309 12.352 ( -6.837 0.000 -23.238) 24.223 12.355 ( -0.643 0.000 2.386) 2.471 12.555 ( 17.152 0.000 -4.468) 17.725 12.616 ( 0.858 0.000 -11.058) 11.092 12.988 ( -7.609 0.000 -10.942) 13.328 13.000 ( -3.923 0.000 -6.028) 7.192 13.377 ( 6.880 0.000 -15.559) 17.012 13.455 ( 3.929 0.000 -4.494) 5.970 13.641 ( 9.321 0.000 -7.239) 11.802 13.819 ( -10.158 0.000 3.253) 10.666 13.910 ( -6.109 0.000 -3.298) 6.943 14.080 ( 0.352 0.000 -0.618) 0.711 14.460 ( 3.959 0.000 -0.160) 3.962 14.749 ( -4.600 0.000 -16.413) 17.045 14.812 ( -7.312 0.000 -7.100) 10.192 15.209 ( 11.069 0.000 -14.850) 18.522 15.301 ( -0.199 0.000 9.055) 9.057 15.407 ( -6.232 0.000 -3.937) 7.372 15.478 ( 1.433 0.000 -0.363) 1.478 15.803 ( -10.010 0.000 -8.893) 13.390 16.642 ( -2.639 0.000 13.052) 13.316 16.684 ( -4.632 0.000 0.201) 4.636 16.944 ( 15.211 0.000 -0.534) 15.221 17.383 ( 5.042 0.000 7.212) 8.800 17.450 ( 5.137 0.000 -4.548) 6.861 18.201 ( -16.884 0.000 -3.236) 17.191 18.476 ( 7.670 0.000 -5.488) 9.431 18.595 ( 8.292 0.000 -5.789) 10.113 19.078 ( -7.901 0.000 -10.280) 12.966 19.443 ( -10.622 0.000 9.177) 14.037 19.601 ( 2.501 0.000 10.262) 10.562 19.737 ( 12.286 0.000 1.554) 12.383 20.081 ( -4.196 0.000 7.970) 9.007 20.869 ( -12.042 0.000 -2.321) 12.263 21.274 ( 2.770 0.000 11.640) 11.965 21.436 ( 5.075 0.000 3.300) 6.054 21.554 ( 11.731 0.000 9.365) 15.011 21.863 ( -6.403 0.000 15.894) 17.135 21.973 ( 4.182 0.000 15.456) 16.011 22.567 ( -4.918 0.000 10.961) 12.014 22.769 ( 7.322 0.000 16.956) 18.469 23.569 ( -11.926 0.000 10.121) 15.641 24.962 ( 3.309 0.000 -0.998) 3.456 25.223 ( -2.465 0.000 -3.708) 4.453 25.304 ( 5.112 0.000 -3.630) 6.270 25.661 ( -5.127 0.000 0.464) 5.148 25.753 ( 0.498 0.000 2.845) 2.889 25.776 ( -0.212 0.000 -1.825) 1.838 25.948 ( 6.773 0.000 -9.966) 12.049 26.677 ( -17.725 0.000 -4.598) 18.312 27.033 ( 2.353 0.000 -2.415) 3.372 27.297 ( -3.455 0.000 -0.017) 3.455 27.486 ( 8.273 0.000 -0.477) 8.287 27.729 ( -4.487 0.000 5.262) 6.916 27.858 ( 7.124 0.000 5.157) 8.795 28.189 ( 1.027 0.000 0.253) 1.058 28.359 ( -2.682 0.000 -1.070) 2.888 28.365 ( -3.672 0.000 2.974) 4.725 28.548 ( 11.169 0.000 8.023) 13.752 29.446 ( -9.084 0.000 2.921) 9.542 29.557 ( 2.063 0.000 -1.778) 2.723 29.568 ( 1.641 0.000 -4.477) 4.768 30.090 ( -4.953 0.000 1.908) 5.307 30.199 ( -2.741 0.000 1.182) 2.985 30.437 ( 7.295 0.000 -2.405) 7.681 30.687 ( -1.816 0.000 -7.336) 7.557 34.329 ( 1.557 0.000 -6.856) 7.031 34.340 ( 2.253 0.000 -7.597) 7.924 ======================= Grid point 77 (21/36) ======================= q-point: ( 0.40 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 3.565 0.000 5.760) 6.774 2.404 ( -1.332 0.000 7.678) 7.793 2.674 ( 8.467 0.000 4.198) 9.450 2.681 ( 5.800 0.000 5.748) 8.166 2.768 ( 3.570 0.000 7.229) 8.062 2.938 ( -9.803 0.000 3.943) 10.566 3.183 ( 3.839 0.000 1.084) 3.990 3.289 ( -5.710 0.000 0.440) 5.727 3.568 ( 1.421 0.000 6.582) 6.734 3.621 ( -2.361 0.000 7.813) 8.162 3.980 ( 6.627 0.000 1.024) 6.705 4.016 ( 6.132 0.000 2.351) 6.567 4.245 ( 4.224 0.000 3.429) 5.441 4.505 ( -9.748 0.000 0.392) 9.756 4.576 ( -5.274 0.000 0.819) 5.338 4.651 ( -3.891 0.000 -0.054) 3.891 4.754 ( 3.729 0.000 -3.453) 5.082 4.873 ( -6.053 0.000 -4.142) 7.335 5.281 ( 9.711 0.000 -9.421) 13.530 5.531 ( -14.157 0.000 -6.008) 15.379 6.270 ( 18.631 0.000 -1.041) 18.661 6.481 ( 1.326 0.000 7.052) 7.176 6.621 ( 5.736 0.000 5.316) 7.821 6.696 ( -7.201 0.000 5.897) 9.307 6.824 ( -0.750 0.000 14.615) 14.635 6.859 ( -6.573 0.000 5.598) 8.634 7.134 ( 10.671 0.000 8.154) 13.429 7.242 ( -0.820 0.000 4.021) 4.104 7.400 ( 19.319 0.000 10.065) 21.783 7.520 ( 1.781 0.000 14.863) 14.970 7.574 ( 0.151 0.000 20.605) 20.605 7.882 ( -3.581 0.000 6.906) 7.779 7.945 ( 10.586 0.000 6.305) 12.321 8.077 ( -20.557 0.000 15.754) 25.899 8.299 ( -9.549 0.000 0.826) 9.584 8.363 ( -12.619 0.000 -10.684) 16.534 8.800 ( 4.720 0.000 8.255) 9.509 8.841 ( 5.705 0.000 5.824) 8.152 9.241 ( 1.817 0.000 11.741) 11.880 9.242 ( -0.220 0.000 11.071) 11.074 9.531 ( -3.524 0.000 0.973) 3.656 9.657 ( -11.182 0.000 -13.706) 17.689 9.970 ( 14.060 0.000 2.652) 14.308 10.117 ( 0.766 0.000 -15.226) 15.246 10.507 ( 0.510 0.000 -8.610) 8.625 10.547 ( -8.378 0.000 -12.082) 14.703 10.844 ( -2.130 0.000 -1.471) 2.588 10.955 ( -7.278 0.000 -10.005) 12.372 11.516 ( 5.423 0.000 -8.251) 9.873 11.538 ( 2.172 0.000 -2.058) 2.992 12.037 ( 2.069 0.000 -10.250) 10.457 12.145 ( 1.849 0.000 -2.867) 3.411 12.211 ( 1.137 0.000 -11.504) 11.560 12.298 ( 0.510 0.000 -18.210) 18.217 12.736 ( -4.596 0.000 -1.852) 4.955 12.740 ( -4.622 0.000 -10.457) 11.432 12.900 ( 12.977 0.000 -9.592) 16.138 13.043 ( 11.956 0.000 -6.566) 13.640 13.353 ( -11.051 0.000 -6.713) 12.930 13.480 ( -7.290 0.000 -7.832) 10.699 13.662 ( 1.080 0.000 -10.037) 10.095 13.725 ( -0.636 0.000 -5.595) 5.631 13.907 ( 5.670 0.000 -1.212) 5.798 14.014 ( -5.280 0.000 -0.690) 5.325 14.527 ( 2.923 0.000 -2.005) 3.544 14.642 ( -8.474 0.000 -2.608) 8.866 14.852 ( 13.669 0.000 -15.652) 20.780 15.157 ( -14.927 0.000 -12.502) 19.471 15.342 ( 1.330 0.000 7.032) 7.157 15.351 ( 2.218 0.000 -3.403) 4.062 15.533 ( 4.801 0.000 -3.815) 6.132 15.645 ( -6.171 0.000 -7.930) 10.049 16.600 ( -1.251 0.000 9.891) 9.970 16.608 ( -2.320 0.000 5.535) 6.001 17.295 ( 18.755 0.000 0.171) 18.756 17.466 ( 1.784 0.000 3.042) 3.527 17.544 ( 4.262 0.000 -3.408) 5.457 17.801 ( -21.344 0.000 -3.320) 21.601 18.658 ( 10.648 0.000 -8.907) 13.882 18.846 ( 15.749 0.000 2.992) 16.030 18.881 ( -11.260 0.000 -9.183) 14.530 19.170 ( -15.987 0.000 7.696) 17.743 19.675 ( 5.097 0.000 10.228) 11.428 19.795 ( -5.919 0.000 8.708) 10.529 20.220 ( 17.320 0.000 -0.281) 17.323 20.576 ( -17.084 0.000 -1.932) 17.193 21.383 ( 6.938 0.000 8.740) 11.159 21.486 ( -1.578 0.000 4.465) 4.736 21.707 ( 3.137 0.000 12.036) 12.438 21.749 ( -3.532 0.000 15.024) 15.434 22.139 ( 12.242 0.000 12.800) 17.712 22.391 ( -11.823 0.000 12.219) 17.003 22.989 ( 13.684 0.000 15.239) 20.481 23.284 ( -15.561 0.000 13.244) 20.434 25.051 ( 5.245 0.000 -2.372) 5.756 25.152 ( -4.568 0.000 -3.441) 5.719 25.423 ( 6.472 0.000 -3.488) 7.352 25.550 ( -6.109 0.000 -2.401) 6.564 25.763 ( 0.387 0.000 2.247) 2.280 25.769 ( -0.315 0.000 0.313) 0.444 26.113 ( 9.986 0.000 -6.819) 12.092 26.352 ( -14.354 0.000 -4.927) 15.176 27.102 ( 4.532 0.000 -1.489) 4.771 27.204 ( -5.428 0.000 -0.550) 5.456 27.591 ( 3.367 0.000 1.990) 3.911 27.651 ( -3.229 0.000 3.839) 5.017 28.039 ( 9.713 0.000 3.986) 10.499 28.188 ( -3.133 0.000 2.962) 4.311 28.276 ( -2.729 0.000 0.859) 2.861 28.298 ( -2.981 0.000 -0.691) 3.060 28.838 ( 16.874 0.000 8.559) 18.921 29.179 ( -16.607 0.000 8.544) 18.676 29.596 ( 1.325 0.000 -2.580) 2.900 29.598 ( 1.033 0.000 -3.646) 3.789 30.069 ( 1.895 0.000 0.029) 1.895 30.131 ( -3.777 0.000 0.485) 3.808 30.554 ( 4.794 0.000 -5.691) 7.441 30.635 ( -3.369 0.000 -6.960) 7.732 34.362 ( 1.466 0.000 -7.907) 8.042 34.373 ( 0.616 0.000 -8.567) 8.589 ======================= Grid point 81 (22/36) ======================= q-point: ( 0.20 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 5.411 5.411 12.822) 14.932 2.372 ( 3.904 3.904 5.157) 7.555 2.592 ( -2.140 -2.140 5.640) 6.400 2.605 ( 2.320 2.320 9.264) 9.828 2.735 ( 4.902 4.902 2.646) 7.420 3.029 ( -7.870 -7.870 1.203) 11.194 3.136 ( 4.236 4.236 4.189) 7.310 3.395 ( 0.005 0.005 4.535) 4.535 3.551 ( -0.994 -0.994 1.662) 2.176 3.682 ( 0.706 0.706 6.382) 6.460 3.834 ( 4.749 4.749 0.169) 6.718 3.911 ( 4.434 4.434 3.545) 7.204 4.239 ( -5.083 -5.083 4.701) 8.590 4.541 ( 0.637 0.637 -1.569) 1.809 4.615 ( 3.168 3.168 -0.942) 4.578 4.735 ( -7.062 -7.062 -1.895) 10.166 4.877 ( -2.306 -2.306 -2.224) 3.948 4.917 ( -4.446 -4.446 -1.893) 6.567 5.226 ( 5.577 5.577 -9.757) 12.547 5.909 ( 1.682 1.682 4.264) 4.883 6.012 ( -1.047 -1.047 -3.402) 3.710 6.058 ( 11.336 11.336 -2.928) 16.296 6.635 ( 10.672 10.672 15.111) 21.357 6.651 ( -6.966 -6.966 1.965) 10.045 6.933 ( 9.217 9.217 2.470) 13.267 6.978 ( -1.026 -1.026 12.451) 12.536 7.151 ( -6.171 -6.171 11.159) 14.167 7.153 ( -3.246 -3.246 2.391) 5.176 7.266 ( 5.065 5.065 11.727) 13.741 7.359 ( 0.608 0.608 8.366) 8.410 7.635 ( 6.682 6.682 13.771) 16.702 7.832 ( -3.125 -3.125 10.103) 11.027 7.960 ( 3.240 3.240 15.524) 16.186 8.024 ( -10.529 -10.529 4.483) 15.550 8.456 ( -9.895 -9.895 -2.545) 14.223 8.571 ( -3.533 -3.533 0.691) 5.045 8.772 ( -5.401 -5.401 14.668) 16.538 8.947 ( -8.240 -8.240 9.860) 15.265 9.041 ( 9.118 9.118 2.574) 13.150 9.421 ( 11.671 11.671 4.156) 17.021 9.473 ( 11.331 11.331 4.290) 16.589 9.933 ( -8.304 -8.304 -8.984) 14.786 9.936 ( 12.948 12.948 3.696) 18.681 10.072 ( -5.952 -5.952 -12.181) 14.807 10.350 ( -5.365 -5.365 -11.168) 13.502 10.660 ( -7.723 -7.723 -8.949) 14.120 10.837 ( -5.935 -5.935 -16.073) 18.133 11.311 ( 5.015 5.015 0.364) 7.101 11.313 ( 3.462 3.462 -8.923) 10.178 11.447 ( 1.327 1.327 -5.890) 6.182 11.942 ( 0.573 0.573 -2.730) 2.848 12.064 ( 0.211 0.211 -4.024) 4.035 12.178 ( -6.982 -6.982 -12.669) 16.062 12.416 ( -5.779 -5.779 -6.403) 10.382 12.496 ( 3.412 3.412 -11.194) 12.190 12.762 ( -9.330 -9.330 -16.039) 20.769 12.836 ( 14.738 14.738 -5.241) 21.491 13.218 ( 6.108 6.108 0.603) 8.659 13.303 ( -2.252 -2.252 -23.778) 23.990 13.464 ( 3.388 3.388 -3.350) 5.847 13.506 ( -13.385 -13.385 2.338) 19.073 13.868 ( 2.902 2.902 -7.383) 8.447 13.954 ( -1.357 -1.357 -2.750) 3.354 14.089 ( 2.026 2.026 -1.357) 3.170 14.407 ( -2.049 -2.049 -2.213) 3.646 14.778 ( -4.512 -4.512 -8.596) 10.706 14.779 ( 2.862 2.862 -17.605) 18.064 15.153 ( 0.189 0.189 -0.819) 0.861 15.336 ( -4.329 -4.329 -2.758) 6.715 15.427 ( 6.705 6.705 0.265) 9.486 15.539 ( 2.441 2.441 -2.419) 4.215 15.659 ( -11.020 -11.020 -8.931) 17.962 16.586 ( -0.972 -0.972 5.413) 5.584 16.788 ( 0.785 0.785 8.485) 8.558 17.031 ( 12.313 12.313 0.159) 17.413 17.427 ( 3.998 3.998 4.910) 7.488 17.503 ( 4.657 4.657 -3.916) 7.662 18.178 ( -7.932 -7.932 -2.146) 11.421 18.408 ( -0.894 -0.894 -3.820) 4.024 18.600 ( 1.564 1.564 -5.585) 6.007 19.049 ( -3.248 -3.248 -9.781) 10.806 19.251 ( -14.252 -14.252 10.765) 22.849 19.732 ( 7.305 7.305 8.565) 13.420 19.845 ( 10.275 10.275 0.105) 14.532 20.044 ( -2.195 -2.195 8.000) 8.581 20.805 ( -7.569 -7.569 -2.625) 11.021 21.197 ( -1.459 -1.459 8.320) 8.572 21.525 ( -1.450 -1.450 3.810) 4.327 21.592 ( 6.957 6.957 13.059) 16.350 21.916 ( -0.863 -0.863 15.959) 16.006 21.964 ( 6.954 6.954 13.613) 16.793 22.641 ( 2.340 2.340 10.049) 10.580 22.729 ( 0.236 0.236 18.202) 18.205 23.456 ( -10.512 -10.512 11.455) 18.768 24.990 ( 2.858 2.858 -1.536) 4.324 25.254 ( 0.288 0.288 -4.879) 4.896 25.301 ( 2.070 2.070 -2.993) 4.186 25.628 ( -4.461 -4.461 -3.168) 7.059 25.684 ( -1.101 -1.101 4.989) 5.226 25.869 ( 3.492 3.492 0.264) 4.946 25.974 ( 3.801 3.801 -9.899) 11.264 26.549 ( -10.986 -10.986 -4.655) 16.219 27.050 ( 1.894 1.894 -1.931) 3.302 27.292 ( -1.702 -1.702 -0.132) 2.411 27.474 ( 0.167 0.167 0.977) 1.005 27.671 ( -4.944 -4.944 4.542) 8.338 27.964 ( 9.414 9.414 4.362) 14.009 28.205 ( 0.823 0.823 0.018) 1.164 28.331 ( -2.347 -2.347 -0.839) 3.423 28.463 ( 3.851 3.851 2.368) 5.938 28.535 ( 3.632 3.632 9.497) 10.798 29.391 ( -8.566 -8.566 7.374) 14.183 29.523 ( 0.168 0.168 -2.853) 2.863 29.581 ( 0.482 0.482 -4.114) 4.170 30.065 ( -1.021 -1.021 0.067) 1.446 30.171 ( -2.303 -2.303 1.198) 3.470 30.493 ( 3.886 3.886 -4.328) 6.995 30.683 ( -0.289 -0.289 -7.265) 7.276 34.337 ( 1.121 1.121 -6.933) 7.112 34.364 ( 1.576 1.576 -8.378) 8.669 ======================= Grid point 82 (23/36) ======================= q-point: ( 0.40 0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 2.859 2.403 5.888) 6.972 2.421 ( 1.099 1.533 6.053) 6.340 2.544 ( -0.166 -4.612 4.125) 6.190 2.675 ( 4.181 -6.382 8.847) 11.682 2.833 ( -0.126 3.074 3.291) 4.505 2.864 ( -4.743 -3.231 2.618) 6.308 3.273 ( 8.825 9.346 1.248) 12.914 3.410 ( -1.278 5.501 3.700) 6.752 3.513 ( -0.254 -1.997 3.960) 4.442 3.612 ( -6.249 -2.777 7.422) 10.092 3.907 ( 2.482 -1.028 1.645) 3.150 3.973 ( -0.639 -4.400 1.808) 4.800 4.282 ( 10.577 0.816 0.505) 10.620 4.524 ( -9.520 -2.216 -1.514) 9.891 4.603 ( 1.746 3.783 1.688) 4.495 4.691 ( -0.127 2.799 0.306) 2.819 4.762 ( -2.037 2.733 -1.212) 3.618 4.854 ( -4.191 -1.684 -2.303) 5.070 5.403 ( 12.273 12.039 -8.613) 19.229 5.677 ( -14.310 13.839 -4.433) 20.394 6.237 ( 9.036 -14.119 4.231) 17.289 6.363 ( 16.566 5.712 2.109) 17.650 6.492 ( -3.269 -4.801 4.862) 7.575 6.747 ( -9.915 -2.584 6.904) 12.356 6.877 ( -0.102 -0.412 10.086) 10.095 6.979 ( -3.501 -0.094 9.633) 10.249 7.122 ( 2.647 4.358 3.629) 6.259 7.208 ( 3.044 -1.547 3.423) 4.835 7.311 ( 4.675 -2.112 12.230) 13.263 7.471 ( -2.168 -6.859 6.573) 9.744 7.602 ( 4.468 2.123 20.766) 21.347 7.814 ( -2.342 -6.152 10.366) 12.280 7.942 ( 1.350 -9.530 11.400) 14.920 8.072 ( 1.880 3.091 15.567) 15.982 8.250 ( -4.702 4.882 9.419) 11.604 8.442 ( -8.621 1.717 1.485) 8.915 8.709 ( -3.790 4.508 -3.021) 6.620 8.794 ( 1.041 -6.198 12.003) 13.549 9.269 ( 9.709 -0.817 -0.584) 9.761 9.562 ( 2.226 17.712 -3.987) 18.291 9.620 ( -9.041 12.384 -2.778) 15.583 9.805 ( -0.015 14.361 4.500) 15.049 9.872 ( 0.790 -6.628 -9.996) 12.020 10.197 ( 5.934 3.649 -9.694) 11.937 10.360 ( 2.475 -6.641 -11.309) 13.346 10.509 ( -4.540 -8.391 -11.667) 15.071 10.780 ( 2.766 0.213 -5.367) 6.041 11.101 ( -14.703 6.207 -2.258) 16.118 11.489 ( 7.346 -1.409 -6.186) 9.707 11.537 ( 2.796 -3.431 -2.424) 5.047 11.909 ( -1.395 -10.400 -4.065) 11.253 11.967 ( -7.891 -7.820 -3.709) 11.713 12.249 ( 10.339 0.434 -10.518) 14.755 12.393 ( 1.854 -0.392 -15.173) 15.291 12.462 ( -5.636 -7.011 -8.843) 12.614 12.697 ( 1.022 -10.405 -6.060) 12.084 13.060 ( 0.228 12.176 -7.664) 14.389 13.170 ( -2.481 3.418 -6.249) 7.542 13.234 ( -1.175 -3.610 -9.281) 10.027 13.418 ( 3.445 -7.594 -5.100) 9.775 13.604 ( 5.951 -3.386 -6.147) 9.201 13.753 ( -8.134 1.398 -7.708) 11.293 13.943 ( -1.042 0.841 -5.459) 5.621 14.078 ( -2.416 7.373 -4.373) 8.907 14.462 ( 6.372 -5.003 -3.863) 8.975 14.616 ( -8.921 -0.463 -7.130) 11.430 14.929 ( 10.810 3.343 -16.747) 20.211 15.180 ( -10.533 1.065 -10.215) 14.712 15.237 ( 5.583 -3.755 2.622) 7.221 15.406 ( -7.961 -1.847 -0.352) 8.180 15.554 ( 3.084 0.701 -2.237) 3.873 15.593 ( 0.300 -0.528 -3.430) 3.484 16.581 ( -0.026 1.410 3.126) 3.429 16.762 ( -1.314 8.655 9.991) 13.284 17.357 ( 16.953 7.466 2.346) 18.672 17.506 ( 3.717 4.752 1.760) 6.284 17.598 ( 4.307 4.421 -2.562) 6.682 17.852 ( -20.351 4.771 -2.072) 21.005 18.494 ( 4.579 -12.559 -6.095) 14.692 18.691 ( 8.806 -12.851 2.899) 15.846 18.946 ( -14.452 -16.028 7.113) 22.723 18.977 ( -3.782 2.903 -7.301) 8.720 19.824 ( 2.565 12.666 7.339) 14.862 19.922 ( -2.056 9.946 6.371) 11.989 20.211 ( 16.940 -0.999 0.298) 16.972 20.568 ( -15.101 -1.728 -2.319) 15.375 21.258 ( 6.181 -7.578 6.782) 11.901 21.415 ( -7.533 -8.163 5.269) 12.294 21.727 ( 5.449 3.635 14.202) 15.640 21.854 ( -3.422 5.249 14.943) 16.203 22.208 ( 13.822 7.980 12.740) 20.422 22.498 ( -11.298 9.520 12.388) 19.280 22.917 ( 13.269 -7.039 15.055) 21.267 23.199 ( -14.416 -8.171 13.674) 21.484 25.064 ( 3.709 1.757 -2.805) 4.971 25.206 ( -3.173 4.398 -4.540) 7.073 25.399 ( 6.035 -2.225 -3.643) 7.392 25.520 ( -5.950 -3.087 -3.569) 7.594 25.680 ( 0.075 -2.528 5.289) 5.863 25.896 ( 0.238 6.956 -1.039) 7.037 26.108 ( 8.707 -0.394 -7.189) 11.298 26.317 ( -11.314 -3.469 -5.477) 13.040 27.107 ( 3.493 0.683 -0.868) 3.664 27.222 ( -4.285 1.540 -0.633) 4.597 27.508 ( 2.799 -5.974 2.505) 7.056 27.577 ( -4.138 -6.049 3.575) 8.154 28.162 ( 8.908 9.754 4.300) 13.892 28.222 ( 1.043 0.669 0.509) 1.339 28.284 ( -1.327 -0.053 -0.509) 1.422 28.377 ( -7.289 10.578 4.116) 13.490 28.790 ( 16.155 -4.872 8.410) 18.853 29.128 ( -16.056 -5.970 9.705) 19.688 29.555 ( 1.843 -2.535 -2.703) 4.139 29.584 ( -0.288 -1.505 -3.434) 3.761 30.074 ( 1.488 0.599 -0.758) 1.774 30.121 ( -2.432 -0.861 0.305) 2.598 30.549 ( 1.489 -0.262 -6.557) 6.729 30.677 ( -0.231 3.265 -7.050) 7.773 34.366 ( 1.470 0.499 -7.768) 7.922 34.382 ( 0.043 0.628 -8.619) 8.642 ======================= Grid point 87 (24/36) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( 0.222 0.222 4.527) 4.538 2.444 ( 1.913 1.913 3.999) 4.828 2.517 ( -1.119 -1.119 5.670) 5.886 2.554 ( -2.794 -2.794 7.836) 8.776 2.763 ( -2.844 -2.844 1.835) 4.421 2.917 ( 1.815 1.815 0.688) 2.657 3.403 ( -0.026 -0.026 9.919) 9.919 3.440 ( 1.434 1.434 8.080) 8.331 3.523 ( -0.350 -0.350 0.894) 1.022 3.557 ( 0.778 0.778 -1.107) 1.561 3.939 ( 3.459 3.459 0.899) 4.974 3.986 ( 2.516 2.516 -1.152) 3.740 4.245 ( -0.393 -0.393 -0.198) 0.590 4.387 ( -9.068 -9.068 -0.562) 12.837 4.699 ( 0.302 0.302 -0.027) 0.428 4.747 ( 6.381 6.381 1.834) 9.208 4.801 ( -0.653 -0.653 -0.008) 0.923 4.840 ( -0.017 -0.017 -0.213) 0.215 5.713 ( 16.865 16.865 -7.059) 24.874 5.957 ( -0.691 -0.691 -6.060) 6.138 6.022 ( 3.311 3.311 8.728) 9.905 6.402 ( -0.920 -0.920 7.807) 7.914 6.543 ( 7.850 7.850 3.611) 11.674 6.602 ( -9.883 -9.883 7.646) 15.932 6.793 ( -6.326 -6.326 2.176) 9.207 6.801 ( -9.875 -9.875 4.732) 14.746 7.204 ( 1.112 1.112 6.210) 6.407 7.234 ( -1.351 -1.351 8.458) 8.671 7.307 ( 5.585 5.585 2.381) 8.249 7.484 ( 5.652 5.652 9.017) 12.050 7.578 ( -4.578 -4.578 -0.194) 6.477 7.647 ( -4.812 -4.812 29.132) 29.916 7.738 ( -9.349 -9.349 6.290) 14.641 8.137 ( 1.702 1.702 29.568) 29.666 8.382 ( 5.869 5.869 16.612) 18.571 8.448 ( -0.304 -0.304 22.479) 22.483 8.712 ( -2.206 -2.206 8.238) 8.809 8.969 ( 14.993 14.993 -12.783) 24.759 9.255 ( 4.095 4.095 -11.341) 12.734 9.603 ( -14.429 -14.429 -12.211) 23.781 9.622 ( -6.339 -6.339 -8.209) 12.156 10.051 ( 9.737 9.737 -15.946) 21.068 10.082 ( 17.107 17.107 -1.591) 24.245 10.286 ( -0.573 -0.573 -16.794) 16.813 10.298 ( 3.689 3.689 -7.255) 8.936 10.424 ( -1.807 -1.807 -7.697) 8.110 10.783 ( 6.458 6.458 1.566) 9.267 11.122 ( -14.317 -14.317 -1.523) 20.305 11.235 ( -6.408 -6.408 7.850) 11.990 11.626 ( 6.333 6.333 -1.817) 9.138 11.698 ( -7.394 -7.394 -6.068) 12.089 11.927 ( -1.825 -1.825 -2.559) 3.634 12.190 ( 0.674 0.674 0.640) 1.148 12.323 ( -9.386 -9.386 -9.137) 16.114 12.416 ( 4.708 4.708 -14.915) 16.334 12.547 ( -6.632 -6.632 -6.864) 11.622 13.146 ( 1.719 1.719 -17.766) 17.931 13.207 ( 3.148 3.148 2.419) 5.067 13.292 ( -4.032 -4.032 0.361) 5.713 13.322 ( 2.949 2.949 -24.005) 24.365 13.540 ( 0.504 0.504 0.288) 0.769 13.662 ( -8.109 -8.109 -5.577) 12.752 14.069 ( 8.752 8.752 -9.943) 15.876 14.188 ( 0.114 0.114 -8.850) 8.851 14.413 ( 3.072 3.072 -6.495) 7.814 14.573 ( -5.581 -5.581 -8.618) 11.685 14.961 ( 3.085 3.085 -19.963) 20.434 15.097 ( -8.687 -8.687 -18.390) 22.116 15.268 ( 5.623 5.623 6.344) 10.173 15.359 ( -1.568 -1.568 5.485) 5.916 15.520 ( -2.526 -2.526 1.911) 4.051 15.648 ( 2.457 2.457 -2.079) 4.050 16.609 ( 0.854 0.854 -1.111) 1.642 16.875 ( 2.527 2.527 10.164) 10.774 17.591 ( 11.928 11.928 4.702) 17.512 17.625 ( 5.604 5.604 1.962) 8.164 17.701 ( 6.887 6.887 -2.722) 10.113 17.910 ( -4.297 -4.297 -1.192) 6.192 18.292 ( -2.233 -2.233 -1.794) 3.632 18.449 ( -8.013 -8.013 3.163) 11.766 18.568 ( -17.720 -17.720 12.293) 27.913 19.044 ( 1.742 1.742 -11.609) 11.867 20.052 ( 8.223 8.223 4.439) 12.447 20.152 ( 5.620 5.620 4.943) 9.360 20.182 ( 5.111 5.111 -0.668) 7.259 20.460 ( -9.538 -9.538 -2.056) 13.644 21.173 ( -0.109 -0.109 5.827) 5.830 21.249 ( -7.044 -7.044 5.468) 11.364 21.787 ( 1.791 1.791 15.137) 15.347 21.912 ( 1.103 1.103 15.087) 15.167 22.436 ( 13.149 13.149 13.603) 23.040 22.720 ( 1.161 1.161 10.914) 11.037 22.729 ( -0.135 -0.135 17.032) 17.034 22.988 ( -12.221 -12.221 13.797) 22.115 25.115 ( 2.456 2.456 -4.435) 5.634 25.280 ( 1.537 1.537 -6.246) 6.613 25.367 ( 0.943 0.943 -2.861) 3.156 25.439 ( -4.577 -4.577 -3.875) 7.544 25.657 ( -0.332 -0.332 7.316) 7.331 26.017 ( 3.850 3.850 -1.541) 5.659 26.118 ( 2.622 2.622 -8.164) 8.967 26.222 ( -5.719 -5.719 -6.447) 10.343 27.130 ( 1.254 1.254 0.269) 1.794 27.245 ( 0.292 0.292 -1.000) 1.082 27.425 ( -1.176 -1.176 3.152) 3.564 27.466 ( -4.491 -4.491 3.387) 7.198 28.224 ( 0.245 0.245 -0.151) 0.378 28.236 ( -0.821 -0.821 0.115) 1.166 28.423 ( 11.839 11.839 5.092) 17.500 28.621 ( 2.965 2.965 5.439) 6.868 28.664 ( 2.069 2.069 8.743) 9.220 28.932 ( -13.006 -13.006 9.734) 20.810 29.526 ( -0.506 -0.506 -2.418) 2.521 29.560 ( -0.636 -0.636 -2.957) 3.091 30.089 ( 0.770 0.770 -1.047) 1.511 30.104 ( -0.755 -0.755 -0.455) 1.161 30.546 ( -0.095 -0.095 -7.608) 7.609 30.729 ( 1.511 1.511 -7.386) 7.689 34.380 ( 0.739 0.739 -7.883) 7.952 34.389 ( -0.074 -0.074 -8.330) 8.331 ======================= Grid point 100 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( -0.000 -0.000 7.505) 7.505 2.404 ( 0.000 0.000 7.505) 7.505 2.515 ( 0.000 0.000 -2.852) 2.852 2.749 ( -0.000 0.000 3.627) 3.627 2.749 ( 0.000 0.000 3.627) 3.627 3.152 ( 0.000 0.000 0.015) 0.015 3.189 ( 0.000 0.000 1.657) 1.657 3.510 ( 0.000 0.000 -2.328) 2.328 3.636 ( -0.000 -0.000 2.777) 2.777 3.636 ( 0.000 -0.000 2.777) 2.777 3.758 ( 0.000 0.000 6.941) 6.941 3.809 ( -0.000 0.000 -3.088) 3.088 4.497 ( -0.000 0.000 -1.439) 1.439 4.497 ( -0.000 -0.000 -1.439) 1.439 4.510 ( 0.000 0.000 3.370) 3.370 4.873 ( 0.000 0.000 -2.273) 2.273 4.873 ( 0.000 0.000 -2.273) 2.273 5.008 ( 0.000 0.000 -4.796) 4.796 5.040 ( 0.000 -0.000 -1.449) 1.449 5.718 ( 0.000 0.000 -3.199) 3.199 5.980 ( 0.000 0.000 4.291) 4.291 5.980 ( -0.000 0.000 4.291) 4.291 6.343 ( 0.000 0.000 0.192) 0.192 6.762 ( 0.000 0.000 -1.761) 1.761 6.762 ( 0.000 -0.000 -1.761) 1.761 7.243 ( 0.000 0.000 4.703) 4.703 7.243 ( 0.000 0.000 4.703) 4.703 7.287 ( 0.000 0.000 0.837) 0.837 7.350 ( 0.000 0.000 -2.747) 2.747 7.464 ( 0.000 0.000 9.470) 9.470 8.093 ( 0.000 0.000 -5.194) 5.194 8.122 ( 0.000 0.000 34.876) 34.876 8.198 ( 0.000 0.000 8.810) 8.810 8.198 ( -0.000 0.000 8.810) 8.810 8.641 ( 0.000 0.000 -3.025) 3.025 8.641 ( 0.000 0.000 -3.025) 3.025 8.972 ( -0.000 0.000 13.770) 13.770 8.983 ( 0.000 -0.000 -10.848) 10.848 9.471 ( 0.000 0.000 4.739) 4.739 9.471 ( 0.000 0.000 4.739) 4.739 9.535 ( -0.000 -0.000 17.692) 17.692 9.816 ( -0.000 0.000 34.117) 34.117 10.139 ( 0.000 0.000 8.206) 8.206 10.139 ( -0.000 -0.000 8.206) 8.206 10.513 ( 0.000 -0.000 -23.624) 23.624 10.658 ( 0.000 0.000 -2.726) 2.726 10.658 ( 0.000 0.000 -2.726) 2.726 10.765 ( -0.000 0.000 -0.080) 0.080 11.016 ( 0.000 0.000 -7.212) 7.212 11.328 ( -0.000 -0.000 -12.219) 12.219 11.877 ( 0.000 0.000 -28.750) 28.750 11.924 ( -0.000 -0.000 -24.757) 24.757 11.924 ( -0.000 -0.000 -24.757) 24.757 11.935 ( -0.000 -0.000 0.739) 0.739 12.142 ( -0.000 -0.000 -1.565) 1.565 12.732 ( 0.000 0.000 2.701) 2.701 12.795 ( 0.000 0.000 -26.859) 26.859 13.004 ( -0.000 -0.000 1.061) 1.061 13.004 ( 0.000 0.000 1.061) 1.061 13.375 ( -0.000 -0.000 -0.054) 0.054 13.375 ( 0.000 0.000 -0.054) 0.054 13.970 ( 0.000 0.000 0.170) 0.170 13.970 ( 0.000 0.000 0.170) 0.170 14.103 ( -0.000 0.000 3.061) 3.061 14.446 ( 0.000 0.000 0.344) 0.344 14.641 ( 0.000 0.000 -12.937) 12.937 14.710 ( -0.000 -0.000 -6.892) 6.892 14.710 ( 0.000 -0.000 -6.892) 6.892 15.438 ( 0.000 0.000 -0.282) 0.282 15.438 ( 0.000 0.000 -0.282) 0.282 15.485 ( 0.000 0.000 5.903) 5.903 15.803 ( -0.000 0.000 -4.775) 4.775 16.672 ( 0.000 0.000 -2.704) 2.704 16.672 ( 0.000 -0.000 -2.704) 2.704 17.020 ( 0.000 0.000 12.315) 12.315 17.306 ( -0.000 0.000 -2.623) 2.623 17.500 ( 0.000 0.000 6.210) 6.210 18.331 ( 0.000 0.000 -1.811) 1.811 18.331 ( 0.000 0.000 -1.811) 1.811 18.352 ( 0.000 0.000 -6.138) 6.138 18.954 ( 0.000 0.000 -7.593) 7.593 19.585 ( -0.000 0.000 0.908) 0.908 19.771 ( -0.000 0.000 7.648) 7.648 19.771 ( -0.000 0.000 7.648) 7.648 20.299 ( 0.000 0.000 5.722) 5.722 20.954 ( 0.000 0.000 -1.914) 1.914 21.419 ( 0.000 0.000 1.484) 1.484 21.419 ( -0.000 0.000 1.484) 1.484 21.600 ( 0.000 0.000 10.945) 10.945 22.210 ( -0.000 -0.000 9.437) 9.437 22.210 ( 0.000 0.000 9.437) 9.437 22.729 ( 0.000 0.000 5.092) 5.092 23.034 ( -0.000 0.000 10.834) 10.834 23.824 ( 0.000 0.000 3.920) 3.920 24.922 ( -0.000 -0.000 -0.281) 0.281 25.171 ( -0.000 -0.000 -3.139) 3.139 25.171 ( 0.000 0.000 -3.139) 3.139 25.580 ( 0.000 0.000 -10.326) 10.326 25.776 ( 0.000 0.000 0.581) 0.581 25.810 ( 0.000 0.000 2.577) 2.577 25.810 ( 0.000 0.000 2.577) 2.577 26.815 ( 0.000 0.000 -3.782) 3.782 26.961 ( -0.000 -0.000 -1.809) 1.809 27.337 ( -0.000 -0.000 0.278) 0.278 27.337 ( 0.000 0.000 0.278) 0.278 27.892 ( 0.000 0.000 3.595) 3.595 27.892 ( 0.000 -0.000 3.595) 3.595 28.166 ( 0.000 0.000 -0.156) 0.156 28.368 ( -0.000 0.000 -0.669) 0.669 28.376 ( 0.000 0.000 -0.518) 0.518 28.649 ( 0.000 0.000 7.785) 7.785 29.445 ( 0.000 0.000 -3.681) 3.681 29.502 ( -0.000 -0.000 -1.312) 1.312 29.502 ( 0.000 0.000 -1.312) 1.312 30.260 ( 0.000 0.000 1.397) 1.397 30.260 ( 0.000 0.000 1.397) 1.397 30.327 ( -0.000 -0.000 1.254) 1.254 30.564 ( 0.000 0.000 -5.601) 5.601 34.202 ( 0.000 0.000 -3.935) 3.935 34.202 ( -0.000 -0.000 -3.935) 3.935 ======================= Grid point 101 (26/36) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 0.613 0.000 5.053) 5.090 2.467 ( 4.016 0.000 4.017) 5.681 2.571 ( 5.747 0.000 -1.072) 5.846 2.748 ( 1.600 0.000 5.439) 5.670 2.799 ( 4.630 0.000 4.393) 6.382 3.118 ( -4.571 0.000 0.959) 4.671 3.178 ( -0.585 0.000 0.200) 0.618 3.393 ( -7.542 0.000 -2.072) 7.821 3.683 ( 3.506 0.000 1.713) 3.902 3.695 ( 1.355 0.000 6.269) 6.414 3.833 ( 7.829 0.000 1.897) 8.056 3.872 ( 7.040 0.000 -0.608) 7.066 4.418 ( -6.989 0.000 3.393) 7.769 4.515 ( 1.934 0.000 -0.196) 1.944 4.542 ( 3.507 0.000 -2.108) 4.091 4.804 ( -5.165 0.000 -0.896) 5.242 4.805 ( -8.218 0.000 -1.723) 8.397 4.936 ( -8.094 0.000 -1.767) 8.285 5.004 ( 1.088 0.000 -5.835) 5.935 5.781 ( -15.944 0.000 0.282) 15.946 5.868 ( 14.573 0.000 -2.645) 14.812 6.318 ( 26.622 0.000 3.695) 26.878 6.511 ( 11.442 0.000 4.819) 12.415 6.719 ( -2.755 0.000 -3.192) 4.217 6.813 ( 7.057 0.000 -0.614) 7.084 7.187 ( -12.497 0.000 1.654) 12.606 7.256 ( -0.866 0.000 5.177) 5.249 7.304 ( 1.001 0.000 1.886) 2.135 7.332 ( 5.472 0.000 2.375) 5.965 7.553 ( 11.043 0.000 9.880) 14.817 7.988 ( -9.409 0.000 12.545) 15.682 8.039 ( -0.299 0.000 2.067) 2.089 8.201 ( -1.908 0.000 23.769) 23.845 8.322 ( -8.362 0.000 -5.716) 10.129 8.484 ( 2.446 0.000 -0.814) 2.578 8.602 ( -0.437 0.000 1.597) 1.656 8.974 ( -5.283 0.000 2.638) 5.905 8.985 ( -5.085 0.000 13.298) 14.237 9.413 ( 2.320 0.000 1.975) 3.047 9.603 ( 8.683 0.000 10.413) 13.559 9.622 ( 2.639 0.000 13.414) 13.671 9.761 ( -2.046 0.000 16.346) 16.474 10.076 ( -4.054 0.000 12.365) 13.012 10.124 ( -9.927 0.000 10.339) 14.333 10.261 ( -10.691 0.000 0.526) 10.703 10.395 ( -5.747 0.000 -16.210) 17.199 10.814 ( 5.378 0.000 -4.523) 7.027 10.997 ( -1.749 0.000 -3.691) 4.084 11.089 ( 9.949 0.000 -10.767) 14.660 11.349 ( 5.143 0.000 -10.092) 11.327 11.707 ( -8.188 0.000 -28.407) 29.563 11.781 ( 3.076 0.000 -12.872) 13.234 11.926 ( -3.005 0.000 -16.884) 17.149 12.292 ( 17.826 0.000 -11.721) 21.334 12.396 ( 21.097 0.000 -8.090) 22.595 12.419 ( -19.624 0.000 -2.606) 19.796 12.581 ( -14.107 0.000 -20.068) 24.530 12.929 ( -8.167 0.000 -0.280) 8.172 13.224 ( 12.784 0.000 -0.061) 12.784 13.402 ( 0.663 0.000 -1.329) 1.485 13.558 ( 9.740 0.000 -2.669) 10.100 13.904 ( -4.920 0.000 1.287) 5.086 13.909 ( -8.674 0.000 4.658) 9.846 14.065 ( -2.034 0.000 -1.198) 2.360 14.430 ( -2.674 0.000 -5.988) 6.558 14.480 ( -0.489 0.000 -4.961) 4.985 14.671 ( -3.469 0.000 -5.495) 6.498 14.959 ( 13.778 0.000 -8.755) 16.324 15.280 ( -14.463 0.000 -4.108) 15.035 15.493 ( -0.761 0.000 5.406) 5.459 15.493 ( 4.344 0.000 1.165) 4.497 15.683 ( -8.301 0.000 -2.902) 8.794 16.672 ( 0.313 0.000 -0.866) 0.921 16.809 ( 8.067 0.000 1.786) 8.263 16.993 ( 1.521 0.000 6.054) 6.242 17.386 ( 6.768 0.000 -1.869) 7.022 17.509 ( 0.709 0.000 4.619) 4.673 18.150 ( -16.578 0.000 -1.702) 16.666 18.342 ( 4.341 0.000 -5.595) 7.082 18.551 ( 15.799 0.000 -0.423) 15.805 18.891 ( -6.405 0.000 -7.023) 9.505 19.603 ( -7.925 0.000 5.178) 9.466 19.780 ( 8.968 0.000 2.664) 9.355 19.797 ( 2.475 0.000 7.613) 8.005 20.236 ( -4.918 0.000 6.109) 7.843 20.834 ( -10.972 0.000 -1.059) 11.023 21.416 ( 1.874 0.000 3.116) 3.636 21.473 ( 4.112 0.000 0.618) 4.159 21.757 ( 11.444 0.000 8.649) 14.344 22.128 ( -6.648 0.000 9.224) 11.370 22.231 ( 2.731 0.000 8.994) 9.400 22.745 ( -1.911 0.000 6.115) 6.407 23.058 ( 4.687 0.000 10.181) 11.208 23.722 ( -9.487 0.000 4.830) 10.646 24.946 ( 2.446 0.000 -0.520) 2.500 25.150 ( -2.084 0.000 -2.845) 3.527 25.224 ( 4.755 0.000 -3.402) 5.847 25.537 ( -3.913 0.000 -8.266) 9.146 25.779 ( 0.704 0.000 1.325) 1.500 25.812 ( 0.093 0.000 2.335) 2.336 25.876 ( 5.743 0.000 -0.024) 5.743 26.599 ( -16.501 0.000 -2.678) 16.717 26.991 ( 3.028 0.000 -1.523) 3.390 27.299 ( -3.785 0.000 0.150) 3.788 27.478 ( 9.120 0.000 -0.226) 9.123 27.812 ( -5.850 0.000 2.647) 6.421 27.952 ( 6.139 0.000 3.424) 7.029 28.193 ( 1.604 0.000 0.164) 1.612 28.342 ( -2.376 0.000 -0.555) 2.440 28.404 ( -0.529 0.000 1.055) 1.180 28.711 ( 8.543 0.000 6.613) 10.804 29.439 ( -1.787 0.000 -2.441) 3.026 29.522 ( 1.416 0.000 -0.258) 1.439 29.524 ( 1.833 0.000 -1.250) 2.219 30.130 ( -7.167 0.000 1.649) 7.354 30.226 ( -3.327 0.000 1.137) 3.516 30.405 ( 3.588 0.000 -0.903) 3.700 30.548 ( -1.536 0.000 -5.473) 5.684 34.212 ( 0.947 0.000 -4.125) 4.233 34.216 ( 1.174 0.000 -4.282) 4.440 ======================= Grid point 102 (27/36) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 1.847 0.000 2.306) 2.954 2.480 ( -2.076 0.000 1.145) 2.371 2.724 ( 8.674 0.000 1.942) 8.889 2.824 ( 1.921 0.000 7.227) 7.478 2.907 ( 5.480 0.000 5.099) 7.485 3.001 ( -5.560 0.000 1.785) 5.839 3.157 ( 0.038 0.000 -2.804) 2.804 3.244 ( -7.327 0.000 -3.500) 8.121 3.718 ( 1.405 0.000 6.238) 6.394 3.731 ( 0.813 0.000 2.663) 2.784 3.998 ( 7.917 0.000 0.672) 7.946 4.060 ( 7.229 0.000 2.091) 7.526 4.292 ( -0.857 0.000 1.415) 1.654 4.510 ( -13.543 0.000 0.230) 13.545 4.598 ( 0.864 0.000 1.030) 1.345 4.638 ( 3.641 0.000 -1.323) 3.874 4.716 ( -1.925 0.000 -0.164) 1.932 4.801 ( -6.155 0.000 -2.625) 6.692 5.110 ( 10.890 0.000 -6.379) 12.621 5.423 ( -18.900 0.000 -3.962) 19.311 6.243 ( 21.159 0.000 -1.140) 21.190 6.555 ( -7.098 0.000 0.630) 7.126 6.646 ( 6.409 0.000 -1.248) 6.529 6.776 ( -1.835 0.000 3.344) 3.814 6.928 ( -2.153 0.000 1.568) 2.664 7.057 ( -0.846 0.000 8.245) 8.289 7.274 ( 13.097 0.000 4.847) 13.965 7.348 ( 3.016 0.000 5.229) 6.037 7.519 ( 15.024 0.000 3.474) 15.421 7.793 ( 6.923 0.000 8.588) 11.030 7.828 ( -4.209 0.000 1.561) 4.489 7.914 ( -17.390 0.000 -4.767) 18.031 8.145 ( 2.435 0.000 5.384) 5.909 8.204 ( 1.890 0.000 15.552) 15.667 8.496 ( -7.876 0.000 5.838) 9.804 8.496 ( -10.245 0.000 12.005) 15.783 8.928 ( 3.881 0.000 4.896) 6.248 8.945 ( 3.000 0.000 4.765) 5.631 9.413 ( -1.457 0.000 0.445) 1.523 9.528 ( -10.833 0.000 7.600) 13.233 9.663 ( 1.132 0.000 13.948) 13.994 9.734 ( -9.365 0.000 10.799) 14.294 9.950 ( 6.573 0.000 11.648) 13.375 10.036 ( -1.340 0.000 10.394) 10.480 10.331 ( 6.527 0.000 -2.813) 7.107 10.351 ( 1.820 0.000 -4.998) 5.320 10.793 ( -4.410 0.000 -5.145) 6.776 10.820 ( -9.220 0.000 -2.723) 9.614 11.366 ( 12.379 0.000 -7.431) 14.438 11.426 ( 2.244 0.000 -11.010) 11.236 11.635 ( 3.436 0.000 -26.901) 27.119 11.891 ( -8.851 0.000 -19.182) 21.126 11.899 ( 1.724 0.000 -19.023) 19.101 11.984 ( -10.660 0.000 -12.643) 16.538 12.426 ( 3.737 0.000 -11.359) 11.958 12.643 ( -10.938 0.000 -6.322) 12.633 12.759 ( 24.058 0.000 -4.972) 24.567 12.925 ( 21.205 0.000 -2.071) 21.306 13.238 ( -17.397 0.000 -4.592) 17.992 13.374 ( -9.609 0.000 -2.502) 9.929 13.523 ( 1.219 0.000 -3.505) 3.711 13.696 ( -10.408 0.000 1.062) 10.462 13.945 ( 6.437 0.000 2.886) 7.055 14.029 ( -2.228 0.000 1.476) 2.673 14.463 ( 6.238 0.000 -3.973) 7.396 14.584 ( -5.317 0.000 -2.324) 5.803 14.610 ( 11.855 0.000 -6.979) 13.756 14.930 ( -18.867 0.000 -8.506) 20.696 15.208 ( 11.198 0.000 -6.623) 13.009 15.402 ( -8.250 0.000 -1.007) 8.312 15.564 ( 2.269 0.000 3.011) 3.770 15.590 ( -1.324 0.000 1.904) 2.318 16.699 ( 2.690 0.000 3.072) 4.083 16.781 ( -5.204 0.000 6.913) 8.653 17.268 ( 20.219 0.000 -1.949) 20.313 17.507 ( 4.928 0.000 -0.608) 4.965 17.511 ( -1.557 0.000 1.355) 2.064 17.751 ( -21.611 0.000 -1.493) 21.663 18.495 ( 10.423 0.000 -5.850) 11.952 18.715 ( -10.778 0.000 -6.117) 12.393 18.922 ( 20.477 0.000 3.149) 20.718 19.317 ( -18.432 0.000 5.550) 19.250 19.865 ( 4.311 0.000 7.177) 8.372 19.936 ( 0.005 0.000 4.308) 4.308 20.254 ( 11.257 0.000 2.957) 11.638 20.559 ( -16.070 0.000 0.027) 16.070 21.486 ( 4.026 0.000 2.100) 4.540 21.529 ( 0.522 0.000 0.412) 0.665 21.931 ( 5.017 0.000 8.595) 9.952 22.008 ( -4.599 0.000 9.255) 10.335 22.361 ( 10.776 0.000 7.949) 13.390 22.600 ( -11.371 0.000 7.377) 13.554 23.238 ( 11.994 0.000 8.559) 14.735 23.491 ( -12.934 0.000 6.806) 14.615 25.013 ( 3.997 0.000 -1.265) 4.192 25.092 ( -3.681 0.000 -2.145) 4.260 25.332 ( 5.718 0.000 -4.227) 7.110 25.443 ( -5.314 0.000 -5.832) 7.890 25.798 ( 0.943 0.000 1.520) 1.789 25.810 ( -0.308 0.000 1.852) 1.878 26.031 ( 10.076 0.000 -1.739) 10.225 26.278 ( -14.818 0.000 -2.180) 14.977 27.077 ( 5.491 0.000 -0.866) 5.559 27.196 ( -6.121 0.000 -0.225) 6.125 27.616 ( 5.114 0.000 0.592) 5.148 27.707 ( -4.645 0.000 1.605) 4.915 28.118 ( 9.656 0.000 3.154) 10.158 28.225 ( 1.509 0.000 0.639) 1.639 28.286 ( -2.836 0.000 -0.388) 2.863 28.311 ( -7.339 0.000 2.187) 7.658 28.983 ( 16.782 0.000 5.083) 17.535 29.297 ( -13.022 0.000 2.927) 13.347 29.550 ( 1.216 0.000 -0.799) 1.455 29.555 ( 0.837 0.000 -1.182) 1.449 30.069 ( 1.374 0.000 -0.125) 1.380 30.141 ( -4.732 0.000 0.346) 4.745 30.460 ( 2.381 0.000 -3.227) 4.011 30.508 ( -2.373 0.000 -4.832) 5.383 34.231 ( 0.763 0.000 -4.520) 4.584 34.235 ( 0.489 0.000 -4.669) 4.695 ======================= Grid point 106 (28/36) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.435 ( 0.772 0.772 2.253) 2.504 2.467 ( 2.498 2.498 6.367) 7.281 2.639 ( 4.030 4.030 -2.436) 6.198 2.692 ( -2.024 -2.024 3.525) 4.541 2.890 ( 5.957 5.957 8.439) 11.924 3.043 ( -7.675 -7.675 0.281) 10.858 3.157 ( 0.493 0.493 -1.489) 1.644 3.406 ( 0.654 0.654 -2.022) 2.223 3.650 ( -1.172 -1.172 5.868) 6.098 3.748 ( 1.498 1.498 0.487) 2.174 3.852 ( 3.345 3.345 1.183) 4.876 3.972 ( 7.428 7.428 2.855) 10.886 4.311 ( -8.109 -8.109 2.460) 11.729 4.518 ( 1.735 1.735 -0.925) 2.622 4.593 ( 3.784 3.784 -1.036) 5.451 4.705 ( -6.687 -6.687 -1.104) 9.521 4.826 ( -1.951 -1.951 -2.143) 3.493 4.898 ( -2.625 -2.625 0.045) 3.712 5.052 ( 4.971 4.971 -6.524) 9.591 5.940 ( -4.294 -4.294 -2.877) 6.720 5.996 ( 8.236 8.236 -0.595) 11.663 6.017 ( 6.875 6.875 2.923) 10.152 6.650 ( -2.868 -2.868 -0.879) 4.150 6.832 ( 2.485 2.485 1.983) 4.035 6.969 ( 22.625 22.625 4.680) 32.337 7.156 ( -7.332 -7.332 -1.482) 10.475 7.168 ( -5.480 -5.480 5.504) 9.506 7.208 ( -1.647 -1.647 3.410) 4.130 7.509 ( 11.388 11.388 6.346) 17.310 7.533 ( 1.330 1.330 7.505) 7.738 7.988 ( -3.902 -3.902 4.276) 6.981 7.991 ( -7.940 -7.940 7.307) 13.397 8.182 ( -6.566 -6.566 8.459) 12.561 8.184 ( -0.902 -0.902 5.142) 5.298 8.514 ( 6.324 6.324 15.850) 18.200 8.542 ( -1.158 -1.158 -2.173) 2.721 9.058 ( -1.283 -1.283 6.146) 6.408 9.147 ( 1.951 1.951 3.817) 4.710 9.271 ( -7.982 -7.982 13.470) 17.575 9.436 ( 1.279 1.279 -4.166) 4.541 9.664 ( 2.690 2.690 19.003) 19.380 9.932 ( 4.505 4.505 7.548) 9.878 9.981 ( -6.269 -6.269 3.439) 9.510 10.107 ( -2.260 -2.260 10.289) 10.774 10.146 ( -6.031 -6.031 -1.325) 8.631 10.541 ( 1.699 1.699 -5.724) 6.208 10.553 ( -5.805 -5.805 0.518) 8.226 11.097 ( 2.906 2.906 -14.086) 14.673 11.293 ( 8.410 8.410 -4.913) 12.869 11.307 ( 1.744 1.744 -7.737) 8.120 11.710 ( -0.215 -0.215 -16.688) 16.691 11.716 ( 0.465 0.465 -27.242) 27.250 12.066 ( -1.836 -1.836 1.574) 3.036 12.211 ( 8.504 8.504 -19.030) 22.512 12.275 ( -9.323 -9.323 -6.426) 14.667 12.364 ( -12.955 -12.955 -19.101) 26.467 12.708 ( 18.159 18.159 -4.708) 26.108 12.915 ( -5.899 -5.899 -9.644) 12.752 13.276 ( 5.425 5.425 4.084) 8.692 13.415 ( 3.191 3.191 -1.870) 4.885 13.517 ( -8.909 -8.909 -2.083) 12.770 13.831 ( -3.426 -3.426 3.124) 5.764 13.925 ( -2.997 -2.997 -0.469) 4.264 14.056 ( -1.062 -1.062 -2.460) 2.882 14.360 ( -4.309 -4.309 -1.897) 6.382 14.482 ( 2.537 2.537 -9.814) 10.450 14.618 ( -3.734 -3.734 -6.109) 8.075 15.055 ( 8.019 8.019 -5.219) 12.484 15.236 ( -9.156 -9.156 -5.186) 13.948 15.463 ( 2.414 2.414 0.360) 3.432 15.559 ( 2.817 2.817 3.577) 5.354 15.589 ( -6.433 -6.433 0.185) 9.099 16.644 ( -0.217 -0.217 0.936) 0.985 16.942 ( -2.593 -2.593 5.551) 6.653 17.018 ( 14.473 14.473 -0.878) 20.487 17.450 ( 5.804 5.804 -1.460) 8.337 17.528 ( 1.734 1.734 4.487) 5.113 18.144 ( -7.232 -7.232 -1.131) 10.290 18.315 ( 0.595 0.595 -3.587) 3.684 18.547 ( 4.007 4.007 -1.690) 5.914 18.875 ( -2.201 -2.201 -5.979) 6.740 19.454 ( -13.272 -13.272 7.768) 20.313 19.854 ( 9.218 9.218 0.638) 13.051 19.898 ( 5.752 5.752 6.368) 10.330 20.199 ( -2.733 -2.733 6.171) 7.282 20.767 ( -7.382 -7.382 -1.045) 10.492 21.308 ( -2.372 -2.372 2.863) 4.411 21.562 ( -0.299 -0.299 0.365) 0.559 21.833 ( 7.590 7.590 9.177) 14.122 22.181 ( -1.221 -1.221 9.217) 9.377 22.199 ( 5.031 5.031 8.392) 11.002 22.812 ( 2.904 2.904 6.007) 7.276 23.028 ( -0.349 -0.349 10.319) 10.330 23.632 ( -8.579 -8.579 5.594) 13.360 24.967 ( 2.099 2.099 -0.664) 3.042 25.158 ( -0.529 -0.529 -3.789) 3.862 25.238 ( 2.405 2.405 -2.654) 4.314 25.500 ( -3.443 -3.443 -7.107) 8.615 25.773 ( 0.241 0.241 3.112) 3.131 25.868 ( 2.324 2.324 -0.061) 3.288 25.883 ( 3.036 3.036 -0.673) 4.346 26.471 ( -11.140 -11.140 -2.655) 15.976 27.017 ( 2.712 2.712 -1.143) 4.002 27.292 ( -1.974 -1.974 0.088) 2.793 27.485 ( 1.535 1.535 0.232) 2.184 27.740 ( -5.785 -5.785 2.142) 8.457 28.048 ( 8.908 8.908 3.193) 12.997 28.205 ( 0.696 0.696 0.005) 0.984 28.316 ( -2.251 -2.251 -0.502) 3.222 28.503 ( 5.618 5.618 1.446) 8.076 28.711 ( 2.944 2.944 6.819) 7.990 29.457 ( 0.679 0.679 -2.906) 3.061 29.495 ( -3.906 -3.906 3.078) 6.323 29.518 ( 0.283 0.283 -1.987) 2.027 30.074 ( -3.257 -3.257 0.598) 4.645 30.198 ( -2.708 -2.708 1.176) 4.006 30.431 ( 1.612 1.612 -1.776) 2.890 30.544 ( -0.339 -0.339 -5.687) 5.707 34.219 ( 0.769 0.769 -4.171) 4.311 34.229 ( 0.954 0.954 -4.573) 4.767 ======================= Grid point 107 (29/36) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 1.454 2.239 2.363) 3.565 2.517 ( 0.471 2.785 3.104) 4.196 2.635 ( 0.884 -4.286 4.122) 6.012 2.787 ( 6.859 -5.374 2.238) 8.996 2.878 ( -6.086 -6.324 -0.513) 8.792 2.922 ( -4.228 -2.071 4.850) 6.759 3.253 ( 8.507 10.197 -2.456) 13.505 3.392 ( -3.652 8.266 -2.617) 9.408 3.651 ( 2.501 -4.199 6.309) 7.980 3.731 ( -3.364 -2.046 3.438) 5.227 3.925 ( 3.434 -1.167 0.270) 3.637 4.016 ( -4.639 -6.617 2.342) 8.414 4.291 ( 9.044 -0.031 0.477) 9.057 4.510 ( -9.881 -3.202 -0.013) 10.387 4.626 ( 5.088 5.026 0.633) 7.180 4.678 ( 4.456 1.856 -1.068) 4.944 4.754 ( -4.234 2.974 -0.345) 5.186 4.815 ( -5.522 1.986 -0.889) 5.935 5.238 ( 14.007 12.568 -6.382) 19.871 5.583 ( -18.944 14.602 -4.019) 24.254 6.285 ( 14.573 -4.027 0.654) 15.133 6.408 ( 21.445 -2.519 1.595) 21.651 6.540 ( -8.017 -1.641 1.181) 8.268 6.787 ( -11.489 -2.985 0.170) 11.872 6.955 ( -2.741 -4.716 -0.783) 5.511 7.077 ( -5.436 -8.543 1.897) 10.301 7.247 ( 3.820 3.249 7.006) 8.616 7.339 ( 8.466 6.806 7.476) 13.187 7.534 ( 2.040 -4.678 8.442) 9.865 7.655 ( -6.756 -8.271 8.560) 13.687 7.858 ( 6.630 1.880 5.402) 8.756 8.016 ( 0.076 2.856 2.105) 3.549 8.101 ( 2.808 -0.028 4.370) 5.194 8.227 ( 3.795 1.488 5.491) 6.839 8.535 ( -1.846 7.913 8.621) 11.846 8.614 ( 0.408 10.437 11.380) 15.446 8.840 ( -7.712 -4.947 10.491) 13.929 9.014 ( -9.164 5.595 8.121) 13.463 9.322 ( 8.336 -10.446 -0.640) 13.380 9.545 ( -4.947 -0.396 10.244) 11.383 9.654 ( 0.234 -4.484 -5.387) 7.013 9.769 ( -5.197 4.373 6.942) 9.712 9.970 ( 0.860 -2.781 5.629) 6.337 10.044 ( -4.273 7.702 4.637) 9.954 10.218 ( 8.203 -9.981 0.712) 12.939 10.365 ( -6.499 1.161 3.392) 7.422 10.725 ( 11.112 2.267 -0.008) 11.341 10.988 ( -12.706 6.310 -9.841) 17.265 11.412 ( 9.943 6.151 -1.456) 11.782 11.461 ( 5.258 -0.431 -7.328) 9.030 11.690 ( -0.836 4.696 -21.328) 21.855 11.764 ( -1.491 -5.797 -16.056) 17.135 11.879 ( -6.825 -5.487 -15.989) 18.230 12.018 ( -12.899 -0.800 -18.315) 22.416 12.316 ( 8.566 -1.709 -5.934) 10.560 12.608 ( 19.111 -8.449 -1.854) 20.977 12.724 ( -6.596 2.601 -16.270) 17.747 13.073 ( 10.538 7.345 -2.937) 13.176 13.148 ( -15.597 -6.116 -2.008) 16.873 13.381 ( -1.278 -3.574 -1.361) 4.032 13.532 ( 4.424 2.388 -0.721) 5.079 13.684 ( -6.895 -1.022 0.983) 7.039 13.869 ( -4.121 -4.937 -1.985) 6.730 13.988 ( -2.569 -2.752 -4.918) 6.193 14.384 ( 4.448 -8.969 -3.323) 10.549 14.471 ( -3.860 -0.804 -5.636) 6.878 14.676 ( 9.812 -0.300 -7.268) 12.215 14.960 ( -15.217 -2.076 -8.135) 17.380 15.234 ( 9.340 3.885 -1.824) 10.279 15.414 ( -8.043 2.238 -0.131) 8.349 15.569 ( 3.474 -0.045 2.274) 4.152 15.604 ( 0.611 1.864 2.580) 3.240 16.656 ( 0.774 -1.759 4.081) 4.511 16.870 ( -2.626 4.413 0.535) 5.163 17.374 ( 19.195 10.714 -0.071) 21.983 17.533 ( 2.009 5.078 1.345) 5.624 17.587 ( 3.330 4.515 0.742) 5.659 17.824 ( -20.475 6.529 -0.780) 21.505 18.401 ( 4.650 -8.286 -1.270) 9.586 18.688 ( 3.926 -3.207 -7.701) 9.220 18.862 ( 6.831 -4.596 2.343) 8.561 19.145 ( -16.854 -14.986 7.604) 23.800 19.961 ( 2.938 8.888 4.986) 10.606 20.021 ( 0.824 6.731 3.037) 7.430 20.252 ( 11.807 -0.260 3.082) 12.205 20.544 ( -14.223 -2.145 -0.243) 14.386 21.347 ( 5.258 -7.875 2.232) 9.728 21.476 ( -6.576 -7.234 1.179) 9.847 21.980 ( 6.124 4.785 9.371) 12.174 22.103 ( -4.334 5.199 8.653) 10.986 22.425 ( 14.181 7.675 7.648) 17.846 22.702 ( -11.759 9.473 7.069) 16.673 23.166 ( 11.811 -7.075 8.625) 16.246 23.415 ( -12.483 -7.412 7.188) 16.200 25.022 ( 2.885 1.075 -1.098) 3.268 25.120 ( -2.557 2.286 -3.508) 4.906 25.317 ( 4.835 -1.267 -3.571) 6.143 25.415 ( -4.836 -2.614 -5.229) 7.587 25.784 ( 0.476 0.198 4.023) 4.056 25.874 ( -0.037 4.490 -0.971) 4.594 26.016 ( 8.598 -1.368 -2.150) 8.968 26.231 ( -11.802 -4.485 -2.780) 12.928 27.095 ( 4.857 1.835 -0.330) 5.202 27.212 ( -5.295 1.267 -0.342) 5.456 27.542 ( 3.813 -5.390 0.947) 6.670 27.630 ( -5.032 -6.182 1.542) 8.119 28.219 ( 2.206 1.274 0.367) 2.574 28.247 ( 4.219 4.661 2.090) 6.625 28.277 ( 3.438 3.928 0.339) 5.231 28.456 ( -7.915 12.713 3.111) 15.295 28.938 ( 16.526 -4.768 5.520) 18.064 29.277 ( -14.954 -3.693 4.463) 16.037 29.508 ( 1.643 -3.082 -1.414) 3.768 29.528 ( 0.258 -1.924 -1.880) 2.702 30.063 ( 1.913 0.012 -0.264) 1.931 30.131 ( -3.618 -1.161 0.436) 3.825 30.450 ( 0.353 -0.770 -2.783) 2.909 30.538 ( -0.213 2.289 -6.053) 6.475 34.237 ( 0.777 0.526 -4.495) 4.592 34.243 ( 0.250 0.595 -4.742) 4.786 ======================= Grid point 112 (30/36) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 3.700 3.700 3.498) 6.294 2.527 ( -0.537 -0.537 6.039) 6.086 2.620 ( -1.133 -1.133 4.072) 4.376 2.682 ( -2.416 -2.416 4.075) 5.318 2.757 ( -3.534 -3.534 -2.219) 5.468 2.884 ( -2.012 -2.012 -2.794) 3.988 3.448 ( 6.863 6.863 -2.592) 10.047 3.478 ( 1.510 1.510 -2.290) 3.132 3.613 ( -0.432 -0.432 6.253) 6.283 3.639 ( -4.895 -4.895 5.723) 8.982 3.950 ( 0.581 0.581 0.326) 0.884 3.958 ( 1.684 1.684 -1.437) 2.781 4.267 ( 0.009 0.009 1.997) 1.997 4.391 ( -6.880 -6.880 0.462) 9.741 4.691 ( 0.428 0.428 -0.197) 0.637 4.768 ( -0.249 -0.249 -2.594) 2.618 4.777 ( 6.921 6.921 1.088) 9.848 4.855 ( -0.341 -0.341 1.156) 1.252 5.553 ( 16.629 16.629 -6.698) 24.452 5.803 ( -1.438 -1.438 -7.195) 7.477 6.201 ( 8.371 8.371 6.525) 13.518 6.516 ( -2.575 -2.575 4.399) 5.710 6.594 ( 10.990 10.990 1.582) 15.622 6.612 ( -9.937 -9.937 -2.880) 14.345 6.828 ( -6.795 -6.795 0.476) 9.621 6.853 ( -10.537 -10.537 0.432) 14.907 7.321 ( 4.039 4.039 4.628) 7.352 7.414 ( -5.237 -5.237 9.456) 12.011 7.426 ( 0.293 0.293 7.249) 7.261 7.600 ( -6.047 -6.047 3.220) 9.138 7.705 ( 3.777 3.777 11.047) 12.271 7.940 ( -13.178 -13.178 11.122) 21.704 8.254 ( 8.309 8.309 16.703) 20.422 8.380 ( 11.200 11.200 -0.295) 15.843 8.757 ( 6.685 6.685 10.591) 14.197 8.770 ( 9.947 9.947 3.584) 14.516 8.919 ( 4.266 4.266 18.776) 19.722 9.053 ( -1.231 -1.231 -8.838) 9.008 9.094 ( -3.768 -3.768 15.039) 15.955 9.412 ( -16.545 -16.545 -3.968) 23.733 9.539 ( -3.238 -3.238 -1.816) 4.927 9.753 ( -1.523 -1.523 -11.321) 11.524 10.027 ( 3.913 3.913 3.469) 6.531 10.068 ( -0.668 -0.668 4.012) 4.122 10.209 ( 5.661 5.661 -0.680) 8.034 10.349 ( -4.917 -4.917 -1.600) 7.135 10.858 ( 12.058 12.058 4.900) 17.743 11.055 ( -2.276 -2.276 -4.802) 5.781 11.347 ( -4.063 -4.063 2.406) 6.229 11.556 ( -8.744 -8.744 -7.906) 14.677 11.650 ( 10.409 10.409 2.046) 14.861 11.790 ( -0.939 -0.939 -25.711) 25.746 11.799 ( 0.907 0.907 -20.141) 20.182 11.927 ( -6.500 -6.500 -8.446) 12.484 12.436 ( 6.464 6.464 5.173) 10.503 12.502 ( 1.810 1.810 -6.811) 7.276 12.745 ( 0.488 0.488 -24.246) 24.256 12.892 ( -14.299 -14.299 -7.471) 21.558 13.243 ( 5.465 5.465 0.504) 7.746 13.304 ( -2.133 -2.133 1.116) 3.216 13.562 ( 0.195 0.195 1.972) 1.991 13.623 ( -5.086 -5.086 1.061) 7.271 13.849 ( 4.672 4.672 -10.143) 12.105 13.956 ( -3.061 -3.061 -12.255) 12.997 14.303 ( 2.149 2.149 -3.940) 4.976 14.416 ( -5.820 -5.820 -5.885) 10.118 14.671 ( 3.027 3.027 -8.005) 9.078 14.814 ( -9.717 -9.717 -8.515) 16.166 15.361 ( 7.454 7.454 2.593) 10.856 15.465 ( -0.635 -0.635 3.913) 4.015 15.560 ( 0.339 0.339 1.681) 1.748 15.634 ( 0.517 0.517 0.326) 0.801 16.632 ( -0.719 -0.719 3.647) 3.786 16.916 ( 0.805 0.805 -4.961) 5.090 17.636 ( 10.746 10.746 0.513) 15.206 17.661 ( 4.174 4.174 1.928) 6.209 17.676 ( 8.096 8.096 -0.084) 11.449 17.891 ( -4.541 -4.541 -0.635) 6.453 18.265 ( -2.315 -2.315 4.190) 5.318 18.629 ( 0.816 0.816 3.674) 3.851 18.796 ( -2.084 -2.084 -8.348) 8.853 18.818 ( -15.420 -15.420 10.078) 24.024 20.126 ( 5.630 5.630 2.503) 8.347 20.172 ( 4.957 4.957 -0.326) 7.018 20.258 ( 4.250 4.250 4.412) 7.456 20.443 ( -8.175 -8.175 0.141) 11.563 21.257 ( -0.475 -0.475 2.368) 2.462 21.324 ( -6.559 -6.559 1.954) 9.479 22.058 ( 2.352 2.352 10.359) 10.880 22.154 ( 0.581 0.581 7.734) 7.778 22.660 ( 14.161 14.161 7.637) 21.434 22.896 ( 1.198 1.198 5.912) 6.149 23.008 ( -0.492 -0.492 9.546) 9.572 23.217 ( -12.028 -12.028 7.881) 18.747 25.050 ( 1.278 1.278 -1.467) 2.328 25.156 ( 0.905 0.905 -5.432) 5.581 25.306 ( 0.828 0.828 -2.658) 2.905 25.352 ( -3.290 -3.290 -3.859) 6.044 25.799 ( 0.828 0.828 6.015) 6.128 25.966 ( 2.516 2.516 -2.655) 4.440 25.998 ( 2.016 2.016 -3.539) 4.545 26.119 ( -6.145 -6.145 -3.671) 9.434 27.143 ( 2.508 2.508 0.847) 3.646 27.224 ( -0.483 -0.483 -0.934) 1.157 27.470 ( -0.792 -0.792 1.291) 1.709 27.515 ( -4.659 -4.659 1.449) 6.746 28.219 ( 0.171 0.171 -0.214) 0.323 28.234 ( -1.236 -1.236 -0.217) 1.761 28.517 ( 13.443 13.443 3.583) 19.346 28.715 ( 3.737 3.737 3.330) 6.247 28.823 ( 1.806 1.806 6.175) 6.683 29.095 ( -13.669 -13.669 5.560) 20.114 29.482 ( 0.084 0.084 -1.656) 1.660 29.504 ( -0.462 -0.462 -2.200) 2.295 30.076 ( 1.062 1.062 -0.292) 1.529 30.102 ( -1.495 -1.495 0.129) 2.118 30.436 ( -0.441 -0.441 -2.505) 2.582 30.575 ( 1.069 1.069 -7.272) 7.428 34.248 ( 0.496 0.496 -4.582) 4.636 34.252 ( 0.184 0.184 -4.722) 4.729 ======================= Grid point 125 (31/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.787 ( -0.000 0.000 0.000) 0.000 2.787 ( -0.000 -0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.772 ( -0.000 -0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 4.481 ( -0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.546 ( -0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.955 ( 0.000 0.000 0.000) 0.000 5.025 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 -0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.344 ( -0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.736 ( -0.000 -0.000 0.000) 0.000 7.294 ( 0.000 -0.000 0.000) 0.000 7.305 ( -0.000 0.000 0.000) 0.000 7.305 ( -0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 8.022 ( 0.000 0.000 0.000) 0.000 8.277 ( 0.000 0.000 0.000) 0.000 8.277 ( 0.000 0.000 0.000) 0.000 8.516 ( 0.000 0.000 0.000) 0.000 8.606 ( -0.000 0.000 0.000) 0.000 8.606 ( -0.000 -0.000 0.000) 0.000 8.864 ( 0.000 0.000 0.000) 0.000 9.152 ( -0.000 0.000 0.000) 0.000 9.495 ( 0.000 0.000 0.000) 0.000 9.495 ( 0.000 -0.000 0.000) 0.000 9.772 ( 0.000 0.000 0.000) 0.000 10.231 ( 0.000 0.000 0.000) 0.000 10.263 ( -0.000 -0.000 0.000) 0.000 10.263 ( 0.000 -0.000 0.000) 0.000 10.333 ( 0.000 0.000 0.000) 0.000 10.738 ( 0.000 0.000 0.000) 0.000 10.738 ( 0.000 0.000 0.000) 0.000 10.759 ( 0.000 -0.000 0.000) 0.000 10.932 ( 0.000 0.000 -0.000) 0.000 11.059 ( 0.000 -0.000 -0.000) 0.000 11.513 ( 0.000 0.000 0.000) 0.000 11.540 ( 0.000 -0.000 0.000) 0.000 11.540 ( 0.000 0.000 0.000) 0.000 11.937 ( 0.000 -0.000 0.000) 0.000 12.126 ( 0.000 0.000 0.000) 0.000 12.500 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 13.022 ( 0.000 0.000 0.000) 0.000 13.022 ( 0.000 -0.000 0.000) 0.000 13.377 ( 0.000 0.000 0.000) 0.000 13.377 ( 0.000 0.000 0.000) 0.000 13.973 ( 0.000 -0.000 0.000) 0.000 13.973 ( 0.000 0.000 0.000) 0.000 14.133 ( 0.000 0.000 0.000) 0.000 14.449 ( 0.000 0.000 0.000) 0.000 14.507 ( 0.000 0.000 0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 15.436 ( 0.000 0.000 0.000) 0.000 15.436 ( 0.000 0.000 0.000) 0.000 15.545 ( 0.000 0.000 0.000) 0.000 15.753 ( 0.000 -0.000 0.000) 0.000 16.643 ( 0.000 0.000 0.000) 0.000 16.643 ( 0.000 0.000 0.000) 0.000 17.156 ( -0.000 -0.000 0.000) 0.000 17.279 ( -0.000 -0.000 0.000) 0.000 17.566 ( 0.000 0.000 0.000) 0.000 18.284 ( 0.000 0.000 0.000) 0.000 18.312 ( 0.000 0.000 0.000) 0.000 18.312 ( 0.000 0.000 0.000) 0.000 18.872 ( 0.000 0.000 0.000) 0.000 19.595 ( -0.000 -0.000 0.000) 0.000 19.855 ( 0.000 0.000 0.000) 0.000 19.855 ( 0.000 0.000 0.000) 0.000 20.361 ( -0.000 0.000 0.000) 0.000 20.933 ( -0.000 -0.000 0.000) 0.000 21.432 ( -0.000 -0.000 0.000) 0.000 21.432 ( 0.000 0.000 0.000) 0.000 21.717 ( -0.000 0.000 0.000) 0.000 22.310 ( 0.000 0.000 0.000) 0.000 22.310 ( 0.000 0.000 0.000) 0.000 22.783 ( 0.000 0.000 0.000) 0.000 23.148 ( 0.000 0.000 0.000) 0.000 23.864 ( 0.000 -0.000 0.000) 0.000 24.919 ( 0.000 0.000 0.000) 0.000 25.136 ( 0.000 0.000 0.000) 0.000 25.136 ( 0.000 -0.000 0.000) 0.000 25.470 ( 0.000 0.000 0.000) 0.000 25.782 ( 0.000 0.000 0.000) 0.000 25.839 ( 0.000 0.000 0.000) 0.000 25.839 ( 0.000 0.000 0.000) 0.000 26.776 ( 0.000 0.000 0.000) 0.000 26.941 ( 0.000 -0.000 0.000) 0.000 27.340 ( 0.000 0.000 0.000) 0.000 27.340 ( 0.000 0.000 0.000) 0.000 27.930 ( 0.000 -0.000 0.000) 0.000 27.930 ( 0.000 0.000 0.000) 0.000 28.164 ( 0.000 -0.000 0.000) 0.000 28.361 ( 0.000 -0.000 0.000) 0.000 28.370 ( 0.000 0.000 0.000) 0.000 28.736 ( 0.000 0.000 0.000) 0.000 29.405 ( 0.000 0.000 0.000) 0.000 29.488 ( 0.000 0.000 0.000) 0.000 29.488 ( 0.000 0.000 0.000) 0.000 30.276 ( 0.000 0.000 0.000) 0.000 30.276 ( -0.000 -0.000 0.000) 0.000 30.339 ( 0.000 0.000 0.000) 0.000 30.501 ( 0.000 0.000 0.000) 0.000 34.160 ( 0.000 0.000 0.000) 0.000 34.160 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 127 (32/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -1.204 0.000 0.000) 1.204 2.504 ( 1.117 0.000 0.000) 1.117 2.556 ( 7.406 0.000 -0.000) 7.406 2.808 ( 3.678 0.000 0.000) 3.678 2.847 ( 5.214 0.000 0.000) 5.214 3.129 ( -4.195 0.000 0.000) 4.195 3.173 ( -1.817 0.000 0.000) 1.817 3.365 ( -8.173 0.000 0.000) 8.173 3.694 ( 2.536 0.000 0.000) 2.536 3.765 ( 4.625 0.000 0.000) 4.625 3.858 ( 3.643 0.000 0.000) 3.643 3.867 ( 9.400 0.000 0.000) 9.400 4.459 ( -7.163 0.000 -0.000) 7.163 4.514 ( 3.132 0.000 0.000) 3.132 4.514 ( 2.900 0.000 0.000) 2.900 4.786 ( -7.455 0.000 0.000) 7.455 4.797 ( -3.851 0.000 0.000) 3.851 4.918 ( -8.690 0.000 0.000) 8.690 4.940 ( 0.330 0.000 0.000) 0.330 5.786 ( -18.550 0.000 0.000) 18.550 5.838 ( 15.168 0.000 0.000) 15.168 6.358 ( 24.249 0.000 0.000) 24.249 6.566 ( 14.891 0.000 0.000) 14.891 6.681 ( -3.799 0.000 0.000) 3.799 6.803 ( 10.082 0.000 0.000) 10.082 7.190 ( -12.824 0.000 0.000) 12.824 7.302 ( 0.215 0.000 0.000) 0.215 7.334 ( 2.725 0.000 0.000) 2.725 7.373 ( 6.046 0.000 0.000) 6.046 7.687 ( 8.833 0.000 0.000) 8.833 8.025 ( 3.255 0.000 0.000) 3.255 8.075 ( -14.486 0.000 0.000) 14.486 8.259 ( -11.775 0.000 0.000) 11.775 8.473 ( -6.738 0.000 0.000) 6.738 8.483 ( 2.788 0.000 0.000) 2.788 8.641 ( 3.634 0.000 0.000) 3.634 8.985 ( 2.819 0.000 0.000) 2.819 9.177 ( -5.035 0.000 0.000) 5.035 9.356 ( -2.880 0.000 0.000) 2.880 9.620 ( 11.606 0.000 0.000) 11.606 9.840 ( 0.761 0.000 0.000) 0.761 9.951 ( -22.974 0.000 0.000) 22.974 10.191 ( -1.684 0.000 0.000) 1.684 10.340 ( -0.470 0.000 0.000) 0.470 10.363 ( 10.504 0.000 0.000) 10.504 10.529 ( -9.292 0.000 0.000) 9.292 10.830 ( -9.090 0.000 -0.000) 9.090 10.881 ( -2.642 0.000 0.000) 2.642 10.885 ( 11.876 0.000 0.000) 11.876 11.129 ( 2.135 0.000 0.000) 2.135 11.313 ( -6.051 0.000 0.000) 6.051 11.553 ( 8.783 0.000 0.000) 8.783 11.682 ( 0.735 0.000 0.000) 0.735 12.158 ( 5.127 0.000 0.000) 5.127 12.278 ( -6.885 0.000 0.000) 6.885 12.314 ( 18.688 0.000 0.000) 18.688 12.483 ( -15.418 0.000 0.000) 15.418 12.934 ( -8.435 0.000 0.000) 8.435 13.238 ( 12.263 0.000 0.000) 12.263 13.389 ( -1.254 0.000 0.000) 1.254 13.527 ( 7.196 0.000 0.000) 7.196 13.923 ( -3.018 0.000 0.000) 3.018 13.977 ( -5.319 0.000 0.000) 5.319 14.034 ( -4.600 0.000 0.000) 4.600 14.336 ( -5.726 0.000 0.000) 5.726 14.459 ( 2.263 0.000 0.000) 2.263 14.612 ( -2.027 0.000 0.000) 2.027 14.866 ( 14.145 0.000 0.000) 14.145 15.234 ( -17.640 0.000 0.000) 17.640 15.508 ( 5.571 0.000 0.000) 5.571 15.547 ( -2.140 0.000 0.000) 2.140 15.660 ( -6.221 0.000 0.000) 6.221 16.662 ( 2.069 0.000 0.000) 2.069 16.812 ( 13.907 0.000 0.000) 13.907 17.074 ( -5.970 0.000 0.000) 5.970 17.367 ( 7.417 0.000 0.000) 7.417 17.559 ( -0.785 0.000 0.000) 0.785 18.132 ( -16.518 0.000 0.000) 16.518 18.281 ( 4.073 0.000 0.000) 4.073 18.548 ( 17.908 0.000 0.000) 17.908 18.815 ( -5.861 0.000 0.000) 5.861 19.651 ( -3.649 0.000 0.000) 3.649 19.817 ( 4.035 0.000 0.000) 4.035 19.880 ( 2.382 0.000 0.000) 2.382 20.303 ( -4.574 0.000 0.000) 4.574 20.824 ( -10.271 0.000 0.000) 10.271 21.443 ( 2.006 0.000 0.000) 2.006 21.477 ( 3.496 0.000 0.000) 3.496 21.853 ( 10.680 0.000 0.000) 10.680 22.225 ( -6.662 0.000 0.000) 6.662 22.326 ( 2.278 0.000 0.000) 2.278 22.809 ( -0.946 0.000 0.000) 0.946 23.166 ( 3.847 0.000 0.000) 3.847 23.771 ( -8.570 0.000 0.000) 8.570 24.941 ( 2.197 0.000 0.000) 2.197 25.119 ( -1.731 0.000 0.000) 1.731 25.186 ( 4.420 0.000 0.000) 4.420 25.443 ( -2.611 0.000 0.000) 2.611 25.792 ( 0.953 0.000 0.000) 0.953 25.837 ( -0.184 0.000 0.000) 0.184 25.881 ( 4.395 0.000 0.000) 4.395 26.571 ( -15.958 0.000 0.000) 15.958 26.975 ( 3.321 0.000 0.000) 3.321 27.301 ( -3.921 0.000 0.000) 3.921 27.476 ( 9.174 0.000 0.000) 9.174 27.839 ( -6.492 0.000 0.000) 6.492 27.988 ( 5.980 0.000 0.000) 5.980 28.195 ( 1.685 0.000 0.000) 1.685 28.336 ( -2.266 0.000 0.000) 2.266 28.414 ( 1.035 0.000 0.000) 1.035 28.784 ( 7.185 0.000 0.000) 7.185 29.408 ( -0.399 0.000 0.000) 0.399 29.511 ( 1.963 0.000 0.000) 1.963 29.521 ( 2.421 0.000 0.000) 2.421 30.148 ( -7.917 0.000 0.000) 7.917 30.238 ( -3.662 0.000 0.000) 3.662 30.396 ( 2.296 0.000 0.000) 2.296 30.487 ( -1.334 0.000 0.000) 1.334 34.168 ( 0.774 0.000 0.000) 0.774 34.171 ( 0.915 0.000 0.000) 0.915 ======================= Grid point 129 (33/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 0.762 0.000 0.000) 0.762 2.488 ( -2.068 0.000 0.000) 2.068 2.749 ( 11.300 0.000 0.000) 11.300 2.930 ( 2.067 0.000 0.000) 2.067 2.962 ( 5.664 0.000 0.000) 5.664 2.999 ( -3.935 0.000 -0.000) 3.935 3.117 ( -3.036 0.000 0.000) 3.036 3.197 ( -8.666 0.000 0.000) 8.666 3.753 ( 2.803 0.000 0.000) 2.803 3.787 ( -0.651 0.000 0.000) 0.651 4.005 ( 8.965 0.000 0.000) 8.965 4.086 ( 8.039 0.000 0.000) 8.039 4.307 ( -3.103 0.000 0.000) 3.103 4.512 ( -14.770 0.000 0.000) 14.770 4.610 ( 3.200 0.000 0.000) 3.200 4.619 ( 6.197 0.000 0.000) 6.197 4.721 ( -3.682 0.000 0.000) 3.682 4.772 ( -6.364 0.000 0.000) 6.364 5.041 ( 11.419 0.000 0.000) 11.419 5.381 ( -20.917 0.000 0.000) 20.917 6.231 ( 22.226 0.000 0.000) 22.226 6.554 ( -7.723 0.000 0.000) 7.723 6.624 ( 5.774 0.000 0.000) 5.774 6.808 ( -9.831 0.000 0.000) 9.831 6.953 ( 7.593 0.000 0.000) 7.593 7.155 ( -0.297 0.000 0.000) 0.297 7.325 ( 17.585 0.000 0.000) 17.585 7.414 ( 5.543 0.000 0.000) 5.543 7.539 ( 7.547 0.000 0.000) 7.547 7.779 ( -14.145 0.000 0.000) 14.145 7.849 ( -2.250 0.000 0.000) 2.250 7.927 ( 2.789 0.000 0.000) 2.789 8.283 ( 2.323 0.000 0.000) 2.323 8.359 ( -6.193 0.000 0.000) 6.193 8.486 ( 3.359 0.000 -0.000) 3.359 8.632 ( -4.354 0.000 0.000) 4.354 8.984 ( -7.219 0.000 0.000) 7.219 8.989 ( -2.369 0.000 0.000) 2.369 9.389 ( 1.629 0.000 0.000) 1.629 9.491 ( -13.451 0.000 0.000) 13.451 9.890 ( 6.857 0.000 0.000) 6.857 9.914 ( 9.480 0.000 0.000) 9.480 10.128 ( -4.465 0.000 0.000) 4.465 10.193 ( -13.311 0.000 0.000) 13.311 10.479 ( 5.977 0.000 0.000) 5.977 10.620 ( 12.017 0.000 0.000) 12.017 10.640 ( -9.020 0.000 -0.000) 9.020 10.792 ( -6.040 0.000 0.000) 6.040 11.080 ( 5.292 0.000 0.000) 5.292 11.126 ( -0.372 0.000 -0.000) 0.372 11.359 ( 11.964 0.000 0.000) 11.964 11.622 ( -8.691 0.000 0.000) 8.691 11.653 ( 0.102 0.000 0.000) 0.102 11.828 ( -17.696 0.000 0.000) 17.696 12.329 ( 9.232 0.000 0.000) 9.232 12.568 ( -7.073 0.000 0.000) 7.073 12.709 ( 25.110 0.000 0.000) 25.110 12.915 ( 18.798 0.000 0.000) 18.798 13.187 ( -19.614 0.000 0.000) 19.614 13.350 ( -15.123 0.000 0.000) 15.123 13.493 ( 6.237 0.000 0.000) 6.237 13.713 ( -13.759 0.000 0.000) 13.759 13.980 ( 6.143 0.000 0.000) 6.143 14.049 ( -0.261 0.000 0.000) 0.261 14.409 ( 11.298 0.000 0.000) 11.298 14.547 ( 7.051 0.000 0.000) 7.051 14.560 ( -3.633 0.000 0.000) 3.633 14.838 ( -20.323 0.000 0.000) 20.323 15.136 ( 13.020 0.000 0.000) 13.020 15.383 ( -11.780 0.000 0.000) 11.780 15.599 ( 2.900 0.000 0.000) 2.900 15.622 ( 0.025 0.000 0.000) 0.025 16.731 ( 5.046 0.000 0.000) 5.046 16.857 ( -7.084 0.000 0.000) 7.084 17.243 ( 20.295 0.000 0.000) 20.295 17.503 ( 5.798 0.000 0.000) 5.798 17.524 ( -3.888 0.000 0.000) 3.888 17.737 ( -20.994 0.000 0.000) 20.994 18.433 ( 10.428 0.000 0.000) 10.428 18.649 ( -10.371 0.000 0.000) 10.371 18.956 ( 22.062 0.000 0.000) 22.062 19.377 ( -19.315 0.000 0.000) 19.315 19.942 ( 3.632 0.000 0.000) 3.632 19.977 ( 3.305 0.000 0.000) 3.305 20.294 ( 7.944 0.000 0.000) 7.944 20.562 ( -15.207 0.000 0.000) 15.207 21.503 ( 3.074 0.000 0.000) 3.074 21.529 ( 0.929 0.000 0.000) 0.929 22.024 ( 5.298 0.000 0.000) 5.298 22.106 ( -4.662 0.000 0.000) 4.662 22.445 ( 10.322 0.000 0.000) 10.322 22.678 ( -11.048 0.000 0.000) 11.048 23.328 ( 11.139 0.000 0.000) 11.139 23.562 ( -11.811 0.000 0.000) 11.811 25.000 ( 3.522 0.000 0.000) 3.522 25.069 ( -3.206 0.000 0.000) 3.206 25.284 ( 4.971 0.000 0.000) 4.971 25.374 ( -4.116 0.000 0.000) 4.116 25.813 ( 1.050 0.000 0.000) 1.050 25.830 ( -0.586 0.000 0.000) 0.586 26.017 ( 9.468 0.000 0.000) 9.468 26.257 ( -14.581 0.000 0.000) 14.581 27.068 ( 5.885 0.000 0.000) 5.885 27.194 ( -6.405 0.000 0.000) 6.405 27.621 ( 5.635 0.000 0.000) 5.635 27.723 ( -5.165 0.000 0.000) 5.165 28.153 ( 9.713 0.000 0.000) 9.713 28.229 ( 2.025 0.000 0.000) 2.025 28.283 ( -2.823 0.000 0.000) 2.823 28.338 ( -7.650 0.000 0.000) 7.650 29.036 ( 16.011 0.000 0.000) 16.011 29.320 ( -10.266 0.000 0.000) 10.266 29.545 ( 1.064 0.000 0.000) 1.064 29.549 ( 0.507 0.000 0.000) 0.507 30.066 ( 0.870 0.000 0.000) 0.870 30.144 ( -5.361 0.000 0.000) 5.361 30.427 ( 1.217 0.000 0.000) 1.217 30.455 ( -1.679 0.000 0.000) 1.679 34.184 ( 0.592 0.000 0.000) 0.592 34.186 ( 0.421 0.000 0.000) 0.421 ======================= Grid point 137 (34/36) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 0.565 0.565 0.000) 0.798 2.537 ( 2.464 2.464 0.000) 3.484 2.600 ( 3.843 3.843 -0.000) 5.435 2.728 ( -2.155 -2.155 0.000) 3.047 2.997 ( 10.020 10.020 0.000) 14.170 3.045 ( -8.045 -8.045 0.000) 11.378 3.119 ( -4.255 -4.255 0.000) 6.017 3.378 ( 0.491 0.491 0.000) 0.695 3.717 ( -0.410 -0.410 0.000) 0.580 3.746 ( 1.810 1.810 0.000) 2.560 3.868 ( 1.766 1.766 0.000) 2.498 4.006 ( 9.414 9.414 0.000) 13.313 4.340 ( -9.715 -9.715 0.000) 13.739 4.505 ( 2.715 2.715 0.000) 3.840 4.580 ( 3.897 3.897 0.000) 5.512 4.692 ( -6.832 -6.832 0.000) 9.662 4.803 ( -1.963 -1.963 0.000) 2.776 4.908 ( -1.985 -1.985 0.000) 2.808 4.976 ( 4.810 4.810 0.000) 6.802 5.909 ( -5.915 -5.915 0.000) 8.365 5.975 ( 12.502 12.502 0.000) 17.680 6.064 ( 3.084 3.084 0.000) 4.361 6.640 ( -1.257 -1.257 0.000) 1.777 6.824 ( -0.136 -0.136 0.000) 0.192 7.047 ( 26.703 26.703 0.000) 37.764 7.140 ( -5.395 -5.395 0.000) 7.630 7.213 ( -5.928 -5.928 -0.000) 8.383 7.258 ( -0.784 -0.784 0.000) 1.108 7.568 ( 12.485 12.485 0.000) 17.656 7.623 ( -1.819 -1.819 0.000) 2.572 7.963 ( -11.078 -11.078 0.000) 15.666 8.138 ( -10.851 -10.851 0.000) 15.346 8.161 ( 9.426 9.426 0.000) 13.331 8.289 ( -6.619 -6.619 0.000) 9.360 8.522 ( -0.843 -0.843 0.000) 1.192 8.750 ( 8.925 8.925 0.000) 12.622 9.115 ( 6.044 6.044 0.000) 8.547 9.180 ( -10.633 -10.633 0.000) 15.038 9.325 ( -7.858 -7.858 0.000) 11.113 9.384 ( 3.952 3.952 0.000) 5.590 9.923 ( -8.244 -8.244 0.000) 11.659 9.931 ( -1.104 -1.104 0.000) 1.561 10.167 ( -1.992 -1.992 0.000) 2.817 10.181 ( -0.341 -0.341 0.000) 0.482 10.376 ( -8.860 -8.860 -0.000) 12.529 10.681 ( 2.233 2.233 0.000) 3.159 10.716 ( 5.731 5.731 0.000) 8.104 10.717 ( -1.759 -1.759 -0.000) 2.487 11.080 ( 1.691 1.691 -0.000) 2.391 11.216 ( 7.148 7.148 0.000) 10.109 11.313 ( 0.538 0.538 -0.000) 0.761 11.501 ( 2.980 2.980 0.000) 4.214 11.959 ( 11.782 11.782 0.000) 16.662 12.086 ( -4.154 -4.154 0.000) 5.874 12.124 ( -11.258 -11.258 0.000) 15.921 12.202 ( -4.840 -4.840 0.000) 6.845 12.665 ( 16.397 16.397 0.000) 23.188 12.843 ( -9.012 -9.012 0.000) 12.745 13.336 ( 6.000 6.000 0.000) 8.485 13.384 ( 2.050 2.050 0.000) 2.899 13.484 ( -7.255 -7.255 0.000) 10.260 13.898 ( -4.617 -4.617 0.000) 6.529 13.922 ( -3.513 -3.513 0.000) 4.968 14.003 ( -4.552 -4.552 0.000) 6.438 14.340 ( -5.026 -5.026 0.000) 7.108 14.386 ( 3.903 3.903 0.000) 5.520 14.552 ( -3.590 -3.590 0.000) 5.077 14.997 ( 10.139 10.139 0.000) 14.339 15.178 ( -10.973 -10.973 0.000) 15.518 15.463 ( 2.210 2.210 0.000) 3.126 15.598 ( -4.555 -4.555 0.000) 6.442 15.603 ( 2.332 2.332 0.000) 3.298 16.650 ( 1.258 1.258 0.000) 1.778 17.000 ( -6.293 -6.293 0.000) 8.900 17.008 ( 15.224 15.224 0.000) 21.530 17.436 ( 6.275 6.275 0.000) 8.874 17.582 ( 1.559 1.559 0.000) 2.205 18.132 ( -7.011 -7.011 0.000) 9.914 18.280 ( 2.515 2.515 0.000) 3.557 18.520 ( 2.469 2.469 0.000) 3.491 18.816 ( -0.357 -0.357 0.000) 0.505 19.538 ( -12.410 -12.410 0.000) 17.550 19.863 ( 8.416 8.416 0.000) 11.902 19.966 ( 4.944 4.944 0.000) 6.992 20.268 ( -2.674 -2.674 0.000) 3.781 20.757 ( -7.173 -7.173 0.000) 10.145 21.334 ( -2.433 -2.433 0.000) 3.440 21.562 ( -0.137 -0.137 0.000) 0.193 21.933 ( 7.543 7.543 0.000) 10.668 22.278 ( -1.383 -1.383 0.000) 1.955 22.288 ( 4.513 4.513 0.000) 6.383 22.875 ( 3.045 3.045 0.000) 4.307 23.137 ( -0.580 -0.580 0.000) 0.821 23.689 ( -7.815 -7.815 0.000) 11.053 24.962 ( 1.996 1.996 0.000) 2.823 25.116 ( -0.905 -0.905 0.000) 1.279 25.208 ( 2.534 2.534 0.000) 3.584 25.417 ( -2.463 -2.463 0.000) 3.484 25.804 ( 1.102 1.102 0.000) 1.558 25.870 ( 1.434 1.434 0.000) 2.028 25.882 ( 2.005 2.005 0.000) 2.835 26.444 ( -11.139 -11.139 0.000) 15.753 27.005 ( 3.067 3.067 0.000) 4.338 27.294 ( -2.077 -2.077 0.000) 2.937 27.487 ( 1.894 1.894 0.000) 2.678 27.762 ( -6.121 -6.121 0.000) 8.657 28.082 ( 8.786 8.786 0.000) 12.425 28.205 ( 0.612 0.612 0.000) 0.866 28.311 ( -2.222 -2.222 0.000) 3.142 28.518 ( 6.331 6.331 0.000) 8.953 28.786 ( 2.605 2.605 0.000) 3.684 29.425 ( 0.956 0.956 0.000) 1.352 29.497 ( 0.134 0.134 0.000) 0.190 29.526 ( -2.014 -2.014 0.000) 2.848 30.082 ( -4.180 -4.180 0.000) 5.912 30.211 ( -2.870 -2.870 0.000) 4.059 30.416 ( 1.283 1.283 0.000) 1.814 30.478 ( -0.896 -0.896 0.000) 1.267 34.175 ( 0.664 0.664 0.000) 0.939 34.181 ( 0.781 0.781 0.000) 1.105 ======================= Grid point 139 (35/36) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 1.866 3.174 0.000) 3.681 2.538 ( -2.554 4.729 0.000) 5.375 2.691 ( 6.769 -4.029 0.000) 7.877 2.802 ( 6.521 -6.439 0.000) 9.164 2.866 ( -7.609 -8.745 0.000) 11.591 2.986 ( -8.336 -5.199 0.000) 9.825 3.215 ( 10.145 11.844 0.000) 15.595 3.358 ( -3.629 8.050 0.000) 8.830 3.719 ( 1.860 -3.250 0.000) 3.745 3.765 ( -1.134 -1.849 0.000) 2.169 3.925 ( 3.987 -1.481 0.000) 4.253 4.045 ( -7.524 -7.589 0.000) 10.686 4.298 ( 9.229 0.539 0.000) 9.244 4.512 ( -10.432 -3.362 0.000) 10.960 4.633 ( 7.880 5.653 0.000) 9.698 4.666 ( 4.557 2.235 0.000) 5.075 4.743 ( -3.464 0.345 0.000) 3.481 4.812 ( -7.114 4.493 0.000) 8.415 5.170 ( 14.927 12.492 0.000) 19.465 5.537 ( -20.744 13.777 0.000) 24.903 6.288 ( 16.332 -0.513 0.000) 16.340 6.418 ( 19.805 -3.779 0.000) 20.163 6.555 ( -8.431 -0.655 0.000) 8.457 6.788 ( -10.150 -3.227 0.000) 10.650 6.944 ( -0.437 -5.980 0.000) 5.996 7.095 ( -7.887 -11.433 0.000) 13.889 7.327 ( 7.076 -1.023 0.000) 7.149 7.447 ( 2.835 14.313 0.000) 14.591 7.618 ( 2.184 -3.368 0.000) 4.014 7.728 ( -6.857 -5.053 0.000) 8.518 7.910 ( 13.699 9.419 0.000) 16.624 7.992 ( 4.321 4.340 0.000) 6.125 8.197 ( 0.144 -7.176 0.000) 7.177 8.317 ( -4.324 -3.474 0.000) 5.547 8.542 ( 6.112 7.816 0.000) 9.922 8.724 ( -10.584 10.005 0.000) 14.564 8.975 ( -3.222 -0.766 0.000) 3.312 9.061 ( -9.388 6.668 -0.000) 11.515 9.346 ( 10.096 -4.560 0.000) 11.078 9.543 ( -0.920 -4.834 0.000) 4.920 9.663 ( -3.130 -5.340 0.000) 6.190 9.846 ( -10.287 -14.617 0.000) 17.874 10.138 ( 0.951 2.343 0.000) 2.529 10.205 ( -4.912 -1.091 -0.000) 5.032 10.303 ( 9.746 -6.578 0.000) 11.758 10.512 ( -9.986 -7.665 0.000) 12.589 10.833 ( 5.922 11.316 0.000) 12.772 10.892 ( 1.895 8.589 -0.000) 8.796 11.130 ( 7.515 2.117 -0.000) 7.807 11.260 ( -2.985 6.750 0.000) 7.381 11.439 ( 13.172 10.439 0.000) 16.807 11.556 ( 1.375 -3.410 0.000) 3.677 11.741 ( -15.140 -6.163 0.000) 16.346 11.797 ( -17.297 7.709 0.000) 18.937 12.243 ( 15.131 -2.887 0.000) 15.404 12.532 ( 3.734 -3.414 0.000) 5.060 12.618 ( 7.757 -8.324 0.000) 11.378 13.041 ( 15.462 9.058 0.000) 17.919 13.127 ( -19.954 -5.702 0.000) 20.752 13.360 ( -7.995 -1.299 0.000) 8.100 13.531 ( 8.832 3.980 0.000) 9.687 13.725 ( -10.762 -0.059 0.000) 10.762 13.857 ( -1.323 -8.501 0.000) 8.603 13.907 ( -3.554 -10.824 0.000) 11.393 14.345 ( 3.622 -9.486 0.000) 10.154 14.414 ( -2.457 -0.878 0.000) 2.609 14.606 ( 10.012 -1.321 0.000) 10.099 14.875 ( -16.165 -2.292 0.000) 16.326 15.210 ( 10.830 7.380 0.000) 13.106 15.410 ( -8.764 4.488 0.000) 9.846 15.598 ( 3.874 -0.742 0.000) 3.944 15.637 ( 0.189 1.344 0.000) 1.357 16.718 ( 5.225 -0.223 0.000) 5.230 16.848 ( -7.636 -2.128 -0.000) 7.927 17.372 ( 20.008 12.062 0.000) 23.363 17.549 ( 3.561 5.345 0.000) 6.422 17.602 ( 0.484 5.253 0.000) 5.275 17.816 ( -20.239 7.168 0.000) 21.471 18.415 ( 8.981 -1.478 0.000) 9.102 18.566 ( -3.764 -6.836 0.000) 7.804 18.902 ( 12.626 -5.146 0.000) 13.634 19.228 ( -17.618 -13.364 0.000) 22.113 20.011 ( 4.356 7.192 0.000) 8.408 20.053 ( 1.383 5.530 0.000) 5.701 20.293 ( 8.753 -0.120 0.000) 8.753 20.545 ( -13.422 -2.338 0.000) 13.624 21.367 ( 4.810 -7.578 0.000) 8.976 21.485 ( -6.119 -6.699 0.000) 9.073 22.081 ( 6.599 5.357 0.000) 8.499 22.194 ( -4.942 4.674 0.000) 6.803 22.505 ( 14.080 7.436 0.000) 15.923 22.777 ( -11.636 9.203 0.000) 14.835 23.257 ( 10.990 -6.957 0.000) 13.007 23.490 ( -11.588 -7.029 0.000) 13.553 25.015 ( 3.204 1.455 0.000) 3.519 25.078 ( -2.818 0.626 0.000) 2.887 25.277 ( 3.930 -0.540 0.000) 3.967 25.354 ( -3.712 -1.939 0.000) 4.188 25.831 ( 1.506 1.737 -0.000) 2.299 25.858 ( -1.151 2.829 0.000) 3.054 25.998 ( 8.289 -1.844 0.000) 8.491 26.202 ( -11.995 -5.164 0.000) 13.059 27.092 ( 5.488 2.362 0.000) 5.975 27.208 ( -5.794 1.123 0.000) 5.902 27.551 ( 4.140 -5.170 0.000) 6.623 27.645 ( -5.341 -6.213 0.000) 8.193 28.221 ( 1.517 -0.033 0.000) 1.517 28.260 ( -2.149 -1.108 0.000) 2.418 28.294 ( 10.726 10.924 0.000) 15.310 28.490 ( -7.729 13.149 0.000) 15.252 28.999 ( 16.366 -4.334 0.000) 16.930 29.317 ( -13.514 -1.886 0.000) 13.645 29.498 ( 0.943 -4.498 0.000) 4.595 29.508 ( 0.331 -2.263 0.000) 2.287 30.061 ( 2.229 0.021 0.000) 2.229 30.135 ( -4.382 -1.079 0.000) 4.513 30.436 ( 0.875 0.727 0.000) 1.138 30.456 ( -1.170 0.074 -0.000) 1.172 34.189 ( 0.602 0.513 0.000) 0.791 34.193 ( 0.270 0.557 0.000) 0.619 ======================= Grid point 149 (36/36) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 4.714 4.714 0.000) 6.667 2.624 ( 1.429 1.429 0.000) 2.021 2.663 ( -1.012 -1.012 -0.000) 1.431 2.705 ( -5.926 -5.926 0.000) 8.380 2.711 ( 1.764 1.764 -0.000) 2.495 2.854 ( -7.925 -7.925 0.000) 11.207 3.413 ( 6.274 6.274 0.000) 8.872 3.445 ( 1.476 1.476 0.000) 2.088 3.686 ( -0.512 -0.512 0.000) 0.724 3.700 ( -3.145 -3.145 0.000) 4.448 3.940 ( 1.291 1.291 0.000) 1.825 3.953 ( -1.223 -1.223 0.000) 1.729 4.297 ( 1.629 1.629 0.000) 2.303 4.395 ( -6.997 -6.997 0.000) 9.895 4.698 ( 1.536 1.536 -0.000) 2.172 4.727 ( -1.354 -1.354 0.000) 1.915 4.790 ( 7.154 7.154 0.000) 10.117 4.868 ( -0.303 -0.303 0.000) 0.428 5.481 ( 16.778 16.778 0.000) 23.727 5.718 ( -2.772 -2.772 0.000) 3.920 6.261 ( 9.933 9.933 0.000) 14.048 6.574 ( -9.652 -9.652 0.000) 13.650 6.588 ( 8.501 8.501 0.000) 12.023 6.604 ( 1.261 1.261 -0.000) 1.784 6.828 ( -5.895 -5.895 0.000) 8.336 6.842 ( -12.072 -12.072 0.000) 17.073 7.376 ( 6.120 6.120 0.000) 8.655 7.513 ( -0.621 -0.621 0.000) 0.878 7.538 ( -8.865 -8.865 0.000) 12.538 7.653 ( -7.530 -7.530 -0.000) 10.649 7.843 ( 4.161 4.161 0.000) 5.884 8.086 ( -15.078 -15.078 0.000) 21.324 8.270 ( 20.459 20.459 0.000) 28.933 8.422 ( 13.415 13.415 0.000) 18.972 8.807 ( 12.757 12.757 0.000) 18.041 8.873 ( -1.028 -1.028 0.000) 1.454 8.991 ( -1.346 -1.346 -0.000) 1.904 9.013 ( -5.252 -5.252 0.000) 7.427 9.277 ( 1.515 1.515 0.000) 2.143 9.433 ( -14.576 -14.576 0.000) 20.614 9.498 ( 0.534 0.534 0.000) 0.756 9.611 ( -8.399 -8.399 0.000) 11.879 10.165 ( 1.067 1.067 0.000) 1.509 10.182 ( -0.634 -0.634 -0.000) 0.897 10.292 ( 3.775 3.775 0.000) 5.339 10.393 ( -5.442 -5.442 0.000) 7.696 10.991 ( 3.129 3.129 0.000) 4.425 11.007 ( 1.632 1.632 -0.000) 2.307 11.191 ( 8.217 8.217 -0.000) 11.621 11.369 ( 2.971 2.971 0.000) 4.201 11.431 ( -6.596 -6.596 -0.000) 9.328 11.555 ( -9.495 -9.495 0.000) 13.428 11.730 ( 14.716 14.716 0.000) 20.812 11.900 ( -0.574 -0.574 0.000) 0.811 12.365 ( 6.555 6.555 0.000) 9.271 12.442 ( -6.394 -6.394 0.000) 9.043 12.493 ( 7.208 7.208 0.000) 10.194 12.854 ( -19.200 -19.200 0.000) 27.153 13.240 ( 7.404 7.404 0.000) 10.471 13.323 ( -1.717 -1.717 0.000) 2.428 13.604 ( 2.424 2.424 -0.000) 3.428 13.676 ( -4.515 -4.515 -0.000) 6.385 13.717 ( -1.113 -1.113 0.000) 1.574 13.778 ( -4.730 -4.730 0.000) 6.689 14.261 ( 1.596 1.596 0.000) 2.258 14.353 ( -5.424 -5.424 0.000) 7.671 14.596 ( 2.937 2.937 0.000) 4.153 14.730 ( -9.346 -9.346 0.000) 13.217 15.385 ( 8.831 8.831 0.000) 12.489 15.507 ( -0.547 -0.547 0.000) 0.774 15.578 ( 2.153 2.153 0.000) 3.044 15.642 ( -1.604 -1.604 0.000) 2.268 16.734 ( 1.802 1.802 0.000) 2.548 16.786 ( -3.307 -3.307 -0.000) 4.677 17.639 ( 10.203 10.203 0.000) 14.429 17.677 ( 8.667 8.667 0.000) 12.257 17.684 ( 2.556 2.556 0.000) 3.615 17.884 ( -4.728 -4.728 0.000) 6.686 18.421 ( 3.724 3.724 0.000) 5.267 18.478 ( -1.302 -1.302 0.000) 1.841 18.798 ( -2.602 -2.602 0.000) 3.680 18.929 ( -14.417 -14.417 0.000) 20.389 20.151 ( 4.317 4.317 0.000) 6.104 20.169 ( 4.846 4.846 0.000) 6.853 20.307 ( 3.586 3.586 0.000) 5.072 20.448 ( -7.416 -7.416 0.000) 10.488 21.279 ( -0.550 -0.550 0.000) 0.777 21.342 ( -6.196 -6.196 0.000) 8.762 22.178 ( 3.784 3.784 0.000) 5.351 22.226 ( -0.912 -0.912 0.000) 1.289 22.740 ( 14.350 14.350 0.000) 20.293 22.958 ( 0.980 0.980 0.000) 1.386 23.108 ( -0.621 -0.621 0.000) 0.879 23.300 ( -11.610 -11.610 0.000) 16.420 25.052 ( 1.998 1.998 0.000) 2.825 25.081 ( -0.635 -0.635 0.000) 0.898 25.275 ( 0.727 0.727 0.000) 1.028 25.308 ( -2.337 -2.337 0.000) 3.305 25.879 ( 2.938 2.938 -0.000) 4.156 25.926 ( 0.995 0.995 0.000) 1.407 25.963 ( 1.479 1.479 0.000) 2.091 26.076 ( -6.908 -6.908 0.000) 9.770 27.155 ( 3.657 3.657 0.000) 5.172 27.213 ( -1.436 -1.436 0.000) 2.031 27.483 ( -0.666 -0.666 0.000) 0.942 27.529 ( -4.723 -4.723 0.000) 6.679 28.217 ( 0.133 0.133 0.000) 0.188 28.231 ( -1.266 -1.266 0.000) 1.790 28.556 ( 13.855 13.855 0.000) 19.594 28.750 ( 4.002 4.002 0.000) 5.660 28.893 ( 1.880 1.880 0.000) 2.659 29.151 ( -14.038 -14.038 0.000) 19.853 29.464 ( 0.703 0.703 0.000) 0.994 29.480 ( -0.768 -0.768 0.000) 1.086 30.074 ( 1.157 1.157 0.000) 1.636 30.104 ( -1.790 -1.790 0.000) 2.531 30.449 ( 0.540 0.540 0.000) 0.763 30.456 ( -0.144 -0.144 -0.000) 0.204 34.200 ( 0.425 0.425 0.000) 0.600 34.202 ( 0.228 0.228 0.000) 0.323 =================== 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 3/30000 10.0 9117.922 9117.922 10797.990 0.000 0.000 0.000 3/30000 20.0 1494.925 1494.925 1474.296 0.000 0.000 0.000 3/30000 30.0 394.236 394.236 446.199 0.000 0.000 0.000 3/30000 40.0 172.554 172.554 203.016 0.000 0.000 0.000 3/30000 50.0 97.715 97.715 115.826 0.000 0.000 0.000 3/30000 60.0 64.101 64.101 75.746 0.000 0.000 0.000 3/30000 70.0 46.205 46.205 54.261 0.000 0.000 0.000 3/30000 80.0 35.540 35.540 41.468 0.000 0.000 0.000 3/30000 90.0 28.648 28.648 33.235 0.000 0.000 0.000 3/30000 100.0 23.910 23.910 27.606 0.000 0.000 0.000 3/30000 110.0 20.491 20.491 23.569 0.000 0.000 0.000 3/30000 120.0 17.926 17.926 20.558 0.000 0.000 0.000 3/30000 130.0 15.939 15.939 18.237 0.000 0.000 0.000 3/30000 140.0 14.358 14.358 16.400 0.000 0.000 0.000 3/30000 150.0 13.073 13.073 14.911 0.000 0.000 0.000 3/30000 160.0 12.008 12.008 13.682 0.000 0.000 0.000 3/30000 170.0 11.111 11.111 12.650 0.000 0.000 0.000 3/30000 180.0 10.345 10.345 11.771 0.000 0.000 0.000 3/30000 190.0 9.684 9.684 11.013 0.000 0.000 0.000 3/30000 200.0 9.107 9.107 10.352 0.000 0.000 0.000 3/30000 210.0 8.598 8.598 9.770 0.000 0.000 0.000 3/30000 220.0 8.146 8.146 9.254 0.000 0.000 0.000 3/30000 230.0 7.742 7.742 8.793 0.000 0.000 0.000 3/30000 240.0 7.379 7.379 8.378 0.000 0.000 0.000 3/30000 250.0 7.049 7.049 8.003 0.000 0.000 0.000 3/30000 260.0 6.750 6.750 7.661 0.000 0.000 0.000 3/30000 270.0 6.476 6.476 7.350 0.000 0.000 0.000 3/30000 280.0 6.225 6.225 7.063 0.000 0.000 0.000 3/30000 290.0 5.993 5.993 6.800 0.000 0.000 0.000 3/30000 300.0 5.779 5.779 6.556 0.000 0.000 0.000 3/30000 310.0 5.580 5.580 6.330 0.000 0.000 0.000 3/30000 320.0 5.396 5.396 6.119 0.000 0.000 0.000 3/30000 330.0 5.223 5.223 5.923 0.000 0.000 0.000 3/30000 340.0 5.062 5.062 5.740 0.000 0.000 0.000 3/30000 350.0 4.911 4.911 5.567 0.000 0.000 0.000 3/30000 360.0 4.768 4.768 5.406 0.000 0.000 0.000 3/30000 370.0 4.635 4.635 5.254 0.000 0.000 0.000 3/30000 380.0 4.508 4.508 5.110 0.000 0.000 0.000 3/30000 390.0 4.389 4.389 4.974 0.000 0.000 0.000 3/30000 400.0 4.276 4.276 4.846 0.000 0.000 0.000 3/30000 410.0 4.169 4.169 4.724 0.000 0.000 0.000 3/30000 420.0 4.067 4.067 4.609 0.000 0.000 0.000 3/30000 430.0 3.970 3.970 4.499 0.000 0.000 0.000 3/30000 440.0 3.878 3.878 4.394 0.000 0.000 0.000 3/30000 450.0 3.790 3.790 4.294 0.000 0.000 0.000 3/30000 460.0 3.706 3.706 4.199 0.000 0.000 0.000 3/30000 470.0 3.626 3.626 4.108 0.000 0.000 0.000 3/30000 480.0 3.549 3.549 4.021 0.000 0.000 0.000 3/30000 490.0 3.476 3.476 3.937 0.000 0.000 0.000 3/30000 500.0 3.405 3.405 3.857 0.000 0.000 0.000 3/30000 510.0 3.338 3.338 3.781 0.000 0.000 0.000 3/30000 520.0 3.273 3.273 3.707 0.000 0.000 0.000 3/30000 530.0 3.211 3.211 3.636 0.000 0.000 0.000 3/30000 540.0 3.151 3.151 3.568 0.000 0.000 0.000 3/30000 550.0 3.093 3.093 3.503 0.000 0.000 0.000 3/30000 560.0 3.037 3.037 3.440 0.000 0.000 0.000 3/30000 570.0 2.984 2.984 3.379 0.000 0.000 0.000 3/30000 580.0 2.932 2.932 3.320 0.000 0.000 0.000 3/30000 590.0 2.882 2.882 3.263 0.000 0.000 0.000 3/30000 600.0 2.833 2.833 3.209 0.000 0.000 0.000 3/30000 610.0 2.787 2.787 3.156 0.000 0.000 0.000 3/30000 620.0 2.742 2.742 3.105 0.000 0.000 0.000 3/30000 630.0 2.698 2.698 3.055 0.000 0.000 0.000 3/30000 640.0 2.656 2.656 3.007 0.000 0.000 0.000 3/30000 650.0 2.615 2.615 2.961 0.000 0.000 0.000 3/30000 660.0 2.575 2.575 2.916 0.000 0.000 0.000 3/30000 670.0 2.536 2.536 2.872 0.000 0.000 0.000 3/30000 680.0 2.499 2.499 2.829 0.000 0.000 0.000 3/30000 690.0 2.463 2.463 2.788 0.000 0.000 0.000 3/30000 700.0 2.427 2.427 2.748 0.000 0.000 0.000 3/30000 710.0 2.393 2.393 2.710 0.000 0.000 0.000 3/30000 720.0 2.360 2.360 2.672 0.000 0.000 0.000 3/30000 730.0 2.328 2.328 2.635 0.000 0.000 0.000 3/30000 740.0 2.296 2.296 2.600 0.000 0.000 0.000 3/30000 750.0 2.265 2.265 2.565 0.000 0.000 0.000 3/30000 760.0 2.236 2.236 2.531 0.000 0.000 0.000 3/30000 770.0 2.206 2.206 2.498 0.000 0.000 0.000 3/30000 780.0 2.178 2.178 2.466 0.000 0.000 0.000 3/30000 790.0 2.151 2.151 2.435 0.000 0.000 0.000 3/30000 800.0 2.124 2.124 2.404 0.000 0.000 0.000 3/30000 810.0 2.097 2.097 2.375 0.000 0.000 0.000 3/30000 820.0 2.072 2.072 2.346 0.000 0.000 0.000 3/30000 830.0 2.047 2.047 2.317 0.000 0.000 0.000 3/30000 840.0 2.023 2.023 2.290 0.000 0.000 0.000 3/30000 850.0 1.999 1.999 2.263 0.000 0.000 0.000 3/30000 860.0 1.976 1.976 2.237 0.000 0.000 0.000 3/30000 870.0 1.953 1.953 2.211 0.000 0.000 0.000 3/30000 880.0 1.931 1.931 2.186 0.000 0.000 0.000 3/30000 890.0 1.909 1.909 2.161 0.000 0.000 0.000 3/30000 900.0 1.888 1.888 2.137 0.000 0.000 0.000 3/30000 910.0 1.867 1.867 2.114 0.000 0.000 0.000 3/30000 920.0 1.847 1.847 2.091 0.000 0.000 0.000 3/30000 930.0 1.827 1.827 2.068 0.000 0.000 0.000 3/30000 940.0 1.808 1.808 2.046 0.000 0.000 0.000 3/30000 950.0 1.789 1.789 2.025 0.000 0.000 0.000 3/30000 960.0 1.770 1.770 2.004 0.000 0.000 0.000 3/30000 970.0 1.752 1.752 1.983 0.000 0.000 0.000 3/30000 980.0 1.734 1.734 1.963 0.000 0.000 0.000 3/30000 990.0 1.716 1.716 1.943 0.000 0.000 0.000 3/30000 1000.0 1.699 1.699 1.924 0.000 0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m5510.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:45:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|