----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:10:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.498863370077025 0.000000000000000 0.000000000000000 b 0.000000000000000 7.487143460000000 0.000000000000000 c -3.621037418739264 0.000000000000000 11.265132397623720 Atomic positions (fractional): *1 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 2 Ir 0.00000000000000 0.50000000000000 0.00000000000000 192.217 *3 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 4 Ir 0.50000000000000 0.50000000000000 0.50000000000000 192.217 *5 Cl 0.61912363853060 0.00533103227436 0.88075681950502 35.453 6 Cl 0.38087636146940 0.50533103227437 0.61924318049498 35.453 7 Cl 0.38087636146940 0.99466896772563 0.11924318049498 35.453 8 Cl 0.61912363853060 0.49466896772564 0.38075681950502 35.453 *9 Cl 0.37742376430105 0.18476825832973 0.85922727617056 35.453 10 Cl 0.62257623569895 0.68476825832973 0.64077272382944 35.453 11 Cl 0.62257623569895 0.81523174167027 0.14077272382944 35.453 12 Cl 0.37742376430105 0.31523174167027 0.35922727617056 35.453 *13 Cl 0.41124653075684 0.74298318478761 0.89892288969989 35.453 14 Cl 0.58875346924316 0.24298318478761 0.60107711030011 35.453 15 Cl 0.58875346924316 0.25701681521239 0.10107711030011 35.453 16 Cl 0.41124653075684 0.75701681521239 0.39892288969989 35.453 *17 Cl 0.13870850427128 0.79569133204535 0.60194043860186 35.453 18 Cl 0.86129149572872 0.29569133204535 0.89805956139814 35.453 19 Cl 0.86129149572872 0.20430866795465 0.39805956139814 35.453 20 Cl 0.13870850427128 0.70430866795465 0.10194043860186 35.453 *21 Cl 0.14778157483804 0.19011904098382 0.49409586714776 35.453 22 Cl 0.85221842516196 0.69011904098382 0.00590413285224 35.453 23 Cl 0.85221842516196 0.80988095901618 0.50590413285224 35.453 24 Cl 0.14778157483804 0.30988095901618 0.99409586714776 35.453 *25 Cl 0.99878869388121 0.12814497421801 0.68020764290891 35.453 26 Cl 0.00121130611879 0.62814497421801 0.81979235709109 35.453 27 Cl 0.00121130611879 0.87185502578199 0.31979235709109 35.453 28 Cl 0.99878869388121 0.37185502578199 0.18020764290891 35.453 *29 K 0.81803384470431 0.06760351458640 0.11503926267763 39.098 30 K 0.18196615529569 0.56760351458640 0.38496073732237 39.098 31 K 0.18196615529569 0.93239648541360 0.88496073732237 39.098 32 K 0.81803384470431 0.43239648541360 0.61503926267763 39.098 *33 K 0.81839824917908 0.92604106381900 0.76756750880430 39.098 34 K 0.18160175082092 0.42604106381900 0.73243249119570 39.098 35 K 0.18160175082092 0.07395893618100 0.23243249119570 39.098 36 K 0.81839824917908 0.57395893618100 0.26756750880430 39.098 *37 K 0.59640737280677 0.44920369137475 0.85617026902627 39.098 38 K 0.40359262719323 0.94920369137475 0.64382973097373 39.098 39 K 0.40359262719323 0.55079630862525 0.14382973097373 39.098 40 K 0.59640737280677 0.05079630862525 0.35617026902627 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.498863370077025 0.000000000000000 0.000000000000000 b 0.000000000000000 7.487143460000000 0.000000000000000 c -3.621037418739264 0.000000000000000 11.265132397623720 Atomic positions (fractional): *1 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 > 1 2 Ir 0.00000000000000 0.50000000000000 0.00000000000000 192.217 > 2 *3 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 > 3 4 Ir 0.50000000000000 0.50000000000000 0.50000000000000 192.217 > 4 *5 Cl 0.61912363853060 0.00533103227436 0.88075681950502 35.453 > 5 6 Cl 0.38087636146940 0.50533103227437 0.61924318049498 35.453 > 6 7 Cl 0.38087636146940 0.99466896772563 0.11924318049498 35.453 > 7 8 Cl 0.61912363853060 0.49466896772564 0.38075681950502 35.453 > 8 *9 Cl 0.37742376430105 0.18476825832973 0.85922727617056 35.453 > 9 10 Cl 0.62257623569895 0.68476825832973 0.64077272382944 35.453 > 10 11 Cl 0.62257623569895 0.81523174167027 0.14077272382944 35.453 > 11 12 Cl 0.37742376430105 0.31523174167027 0.35922727617056 35.453 > 12 *13 Cl 0.41124653075684 0.74298318478761 0.89892288969989 35.453 > 13 14 Cl 0.58875346924316 0.24298318478761 0.60107711030011 35.453 > 14 15 Cl 0.58875346924316 0.25701681521239 0.10107711030011 35.453 > 15 16 Cl 0.41124653075684 0.75701681521239 0.39892288969989 35.453 > 16 *17 Cl 0.13870850427128 0.79569133204535 0.60194043860186 35.453 > 17 18 Cl 0.86129149572872 0.29569133204535 0.89805956139814 35.453 > 18 19 Cl 0.86129149572872 0.20430866795465 0.39805956139814 35.453 > 19 20 Cl 0.13870850427128 0.70430866795465 0.10194043860186 35.453 > 20 *21 Cl 0.14778157483804 0.19011904098382 0.49409586714776 35.453 > 21 22 Cl 0.85221842516196 0.69011904098382 0.00590413285224 35.453 > 22 23 Cl 0.85221842516196 0.80988095901618 0.50590413285224 35.453 > 23 24 Cl 0.14778157483804 0.30988095901618 0.99409586714776 35.453 > 24 *25 Cl 0.99878869388121 0.12814497421801 0.68020764290891 35.453 > 25 26 Cl 0.00121130611879 0.62814497421801 0.81979235709109 35.453 > 26 27 Cl 0.00121130611879 0.87185502578199 0.31979235709109 35.453 > 27 28 Cl 0.99878869388121 0.37185502578199 0.18020764290891 35.453 > 28 *29 K 0.81803384470431 0.06760351458640 0.11503926267763 39.098 > 29 30 K 0.18196615529569 0.56760351458640 0.38496073732237 39.098 > 30 31 K 0.18196615529569 0.93239648541360 0.88496073732237 39.098 > 31 32 K 0.81803384470431 0.43239648541360 0.61503926267763 39.098 > 32 *33 K 0.81839824917908 0.92604106381900 0.76756750880430 39.098 > 33 34 K 0.18160175082092 0.42604106381900 0.73243249119570 39.098 > 34 35 K 0.18160175082092 0.07395893618100 0.23243249119570 39.098 > 35 36 K 0.81839824917908 0.57395893618100 0.26756750880430 39.098 > 36 *37 K 0.59640737280677 0.44920369137475 0.85617026902627 39.098 > 37 38 K 0.40359262719323 0.94920369137475 0.64382973097373 39.098 > 38 39 K 0.40359262719323 0.55079630862525 0.14382973097373 39.098 > 39 40 K 0.59640737280677 0.05079630862525 0.35617026902627 39.098 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.498863370077025 0.000000000000000 0.000000000000000 b 0.000000000000000 14.974286920000001 0.000000000000000 c -3.621037418739264 0.000000000000000 11.265132397623720 Atomic positions (fractional): *1 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 > 1 2 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 1 3 Ir 0.00000000000000 0.25000000000000 0.00000000000000 192.217 > 2 4 Ir 0.00000000000000 0.75000000000000 0.00000000000000 192.217 > 2 *5 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 > 3 6 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 3 7 Ir 0.50000000000000 0.25000000000000 0.50000000000000 192.217 > 4 8 Ir 0.50000000000000 0.75000000000000 0.50000000000000 192.217 > 4 *9 Cl 0.61912363853060 0.00266551613718 0.88075681950502 35.453 > 5 10 Cl 0.61912363853060 0.50266551613718 0.88075681950502 35.453 > 5 11 Cl 0.38087636146940 0.25266551613718 0.61924318049498 35.453 > 6 12 Cl 0.38087636146940 0.75266551613718 0.61924318049498 35.453 > 6 13 Cl 0.38087636146940 0.49733448386282 0.11924318049498 35.453 > 7 14 Cl 0.38087636146940 0.99733448386282 0.11924318049498 35.453 > 7 15 Cl 0.61912363853060 0.24733448386282 0.38075681950502 35.453 > 8 16 Cl 0.61912363853060 0.74733448386282 0.38075681950502 35.453 > 8 *17 Cl 0.37742376430105 0.09238412916487 0.85922727617056 35.453 > 9 18 Cl 0.37742376430105 0.59238412916487 0.85922727617056 35.453 > 9 19 Cl 0.62257623569895 0.34238412916487 0.64077272382944 35.453 > 10 20 Cl 0.62257623569895 0.84238412916487 0.64077272382944 35.453 > 10 21 Cl 0.62257623569895 0.40761587083513 0.14077272382944 35.453 > 11 22 Cl 0.62257623569895 0.90761587083513 0.14077272382944 35.453 > 11 23 Cl 0.37742376430105 0.15761587083513 0.35922727617056 35.453 > 12 24 Cl 0.37742376430105 0.65761587083513 0.35922727617056 35.453 > 12 *25 Cl 0.41124653075684 0.37149159239380 0.89892288969989 35.453 > 13 26 Cl 0.41124653075684 0.87149159239380 0.89892288969989 35.453 > 13 27 Cl 0.58875346924316 0.12149159239380 0.60107711030011 35.453 > 14 28 Cl 0.58875346924316 0.62149159239380 0.60107711030011 35.453 > 14 29 Cl 0.58875346924316 0.12850840760620 0.10107711030011 35.453 > 15 30 Cl 0.58875346924316 0.62850840760620 0.10107711030011 35.453 > 15 31 Cl 0.41124653075684 0.37850840760620 0.39892288969989 35.453 > 16 32 Cl 0.41124653075684 0.87850840760620 0.39892288969989 35.453 > 16 *33 Cl 0.13870850427128 0.39784566602268 0.60194043860186 35.453 > 17 34 Cl 0.13870850427128 0.89784566602268 0.60194043860186 35.453 > 17 35 Cl 0.86129149572872 0.14784566602268 0.89805956139814 35.453 > 18 36 Cl 0.86129149572872 0.64784566602268 0.89805956139814 35.453 > 18 37 Cl 0.86129149572872 0.10215433397732 0.39805956139814 35.453 > 19 38 Cl 0.86129149572872 0.60215433397732 0.39805956139814 35.453 > 19 39 Cl 0.13870850427128 0.35215433397732 0.10194043860186 35.453 > 20 40 Cl 0.13870850427128 0.85215433397732 0.10194043860186 35.453 > 20 *41 Cl 0.14778157483804 0.09505952049191 0.49409586714776 35.453 > 21 42 Cl 0.14778157483804 0.59505952049191 0.49409586714776 35.453 > 21 43 Cl 0.85221842516196 0.34505952049191 0.00590413285224 35.453 > 22 44 Cl 0.85221842516196 0.84505952049191 0.00590413285224 35.453 > 22 45 Cl 0.85221842516196 0.40494047950809 0.50590413285224 35.453 > 23 46 Cl 0.85221842516196 0.90494047950809 0.50590413285224 35.453 > 23 47 Cl 0.14778157483804 0.15494047950809 0.99409586714776 35.453 > 24 48 Cl 0.14778157483804 0.65494047950809 0.99409586714776 35.453 > 24 *49 Cl 0.99878869388121 0.06407248710901 0.68020764290891 35.453 > 25 50 Cl 0.99878869388121 0.56407248710901 0.68020764290891 35.453 > 25 51 Cl 0.00121130611879 0.31407248710901 0.81979235709109 35.453 > 26 52 Cl 0.00121130611879 0.81407248710901 0.81979235709109 35.453 > 26 53 Cl 0.00121130611879 0.43592751289099 0.31979235709109 35.453 > 27 54 Cl 0.00121130611879 0.93592751289099 0.31979235709109 35.453 > 27 55 Cl 0.99878869388121 0.18592751289099 0.18020764290891 35.453 > 28 56 Cl 0.99878869388121 0.68592751289099 0.18020764290891 35.453 > 28 *57 K 0.81803384470431 0.03380175729320 0.11503926267763 39.098 > 29 58 K 0.81803384470431 0.53380175729320 0.11503926267763 39.098 > 29 59 K 0.18196615529569 0.28380175729320 0.38496073732237 39.098 > 30 60 K 0.18196615529569 0.78380175729320 0.38496073732237 39.098 > 30 61 K 0.18196615529569 0.46619824270680 0.88496073732237 39.098 > 31 62 K 0.18196615529569 0.96619824270680 0.88496073732237 39.098 > 31 63 K 0.81803384470431 0.21619824270680 0.61503926267763 39.098 > 32 64 K 0.81803384470431 0.71619824270680 0.61503926267763 39.098 > 32 *65 K 0.81839824917908 0.46302053190950 0.76756750880430 39.098 > 33 66 K 0.81839824917908 0.96302053190950 0.76756750880430 39.098 > 33 67 K 0.18160175082092 0.21302053190950 0.73243249119570 39.098 > 34 68 K 0.18160175082092 0.71302053190950 0.73243249119570 39.098 > 34 69 K 0.18160175082092 0.03697946809050 0.23243249119570 39.098 > 35 70 K 0.18160175082092 0.53697946809050 0.23243249119570 39.098 > 35 71 K 0.81839824917908 0.28697946809050 0.26756750880430 39.098 > 36 72 K 0.81839824917908 0.78697946809050 0.26756750880430 39.098 > 36 *73 K 0.59640737280677 0.22460184568737 0.85617026902627 39.098 > 37 74 K 0.59640737280677 0.72460184568737 0.85617026902627 39.098 > 37 75 K 0.40359262719323 0.47460184568737 0.64382973097373 39.098 > 38 76 K 0.40359262719323 0.97460184568737 0.64382973097373 39.098 > 38 77 K 0.40359262719323 0.27539815431263 0.14382973097373 39.098 > 39 78 K 0.40359262719323 0.77539815431263 0.14382973097373 39.098 > 39 79 K 0.59640737280677 0.02539815431263 0.35617026902627 39.098 > 40 80 K 0.59640737280677 0.52539815431263 0.35617026902627 39.098 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2085919 0.0000000 -0.0134234 0.0000000 3.1254965 0.0000000 -0.0134242 0.0000000 3.1624784 -------------------------- Born effective charges -------------------------- 1 Ir 1.2676821 -0.0530620 0.0741327 -0.0196396 1.0980560 -0.0079482 0.0315375 0.0009168 1.1833641 2 Ir 1.2676821 0.0530620 0.0741327 0.0196396 1.0980560 0.0079482 0.0315375 -0.0009168 1.1833641 3 Ir 0.8454243 -0.0293619 -0.1394398 0.0753306 0.9845247 -0.0195913 -0.0441852 0.0249062 1.0572484 4 Ir 0.8454243 0.0293619 -0.1394398 -0.0753306 0.9845247 0.0195913 -0.0441852 -0.0249062 1.0572484 5 Cl -1.2280130 0.0185738 0.3920646 -0.0555199 -0.4504993 0.0446120 0.4634724 -0.0282786 -0.8270914 6 Cl -1.2280130 -0.0185738 0.3920646 0.0555199 -0.4504993 -0.0446120 0.4634724 0.0282786 -0.8270914 7 Cl -1.2280130 0.0185738 0.3920646 -0.0555199 -0.4504993 0.0446120 0.4634724 -0.0282786 -0.8270914 8 Cl -1.2280130 -0.0185738 0.3920646 0.0555199 -0.4504993 -0.0446120 0.4634724 0.0282786 -0.8270914 9 Cl -0.7370772 0.2143911 -0.2637290 0.2884753 -0.8130275 0.3470954 -0.3617827 0.3972327 -0.8799064 10 Cl -0.7370772 -0.2143911 -0.2637290 -0.2884753 -0.8130275 -0.3470954 -0.3617827 -0.3972327 -0.8799064 11 Cl -0.7370772 0.2143911 -0.2637290 0.2884753 -0.8130275 0.3470954 -0.3617827 0.3972327 -0.8799064 12 Cl -0.7370772 -0.2143911 -0.2637290 -0.2884753 -0.8130275 -0.3470954 -0.3617827 -0.3972327 -0.8799064 13 Cl -0.5851731 -0.1932672 -0.1132580 -0.2190667 -1.0831784 -0.3111556 -0.1519807 -0.3815873 -0.6895516 14 Cl -0.5851731 0.1932672 -0.1132580 0.2190667 -1.0831784 0.3111556 -0.1519807 0.3815873 -0.6895516 15 Cl -0.5851731 -0.1932672 -0.1132580 -0.2190667 -1.0831784 -0.3111556 -0.1519807 -0.3815873 -0.6895516 16 Cl -0.5851731 0.1932672 -0.1132580 0.2190667 -1.0831784 0.3111556 -0.1519807 0.3815873 -0.6895516 17 Cl -0.7827968 0.4394118 -0.2899170 0.3285876 -0.9074837 0.3205806 -0.1905133 0.3187816 -0.7883293 18 Cl -0.7827968 -0.4394118 -0.2899170 -0.3285876 -0.9074837 -0.3205806 -0.1905133 -0.3187816 -0.7883293 19 Cl -0.7827968 0.4394118 -0.2899170 0.3285876 -0.9074837 0.3205806 -0.1905133 0.3187816 -0.7883293 20 Cl -0.7827968 -0.4394118 -0.2899170 -0.3285876 -0.9074837 -0.3205806 -0.1905133 -0.3187816 -0.7883293 21 Cl -0.9839527 -0.4946302 0.1008120 -0.4096171 -0.8741020 0.0620051 0.0342496 0.0246117 -0.5898091 22 Cl -0.9839527 0.4946302 0.1008120 0.4096171 -0.8741020 -0.0620051 0.0342496 -0.0246117 -0.5898091 23 Cl -0.9839527 -0.4946302 0.1008120 -0.4096171 -0.8741020 0.0620051 0.0342496 0.0246117 -0.5898091 24 Cl -0.9839527 0.4946302 0.1008120 0.4096171 -0.8741020 -0.0620051 0.0342496 -0.0246117 -0.5898091 25 Cl -0.5685343 0.0824355 0.1798147 0.0914867 -0.6539754 -0.2744078 0.1730100 -0.2523166 -1.0906159 26 Cl -0.5685343 -0.0824355 0.1798147 -0.0914867 -0.6539754 0.2744078 0.1730100 0.2523166 -1.0906159 27 Cl -0.5685343 0.0824355 0.1798147 0.0914867 -0.6539754 -0.2744078 0.1730100 -0.2523166 -1.0906159 28 Cl -0.5685343 -0.0824355 0.1798147 -0.0914867 -0.6539754 0.2744078 0.1730100 0.2523166 -1.0906159 29 K 1.3023188 0.0762699 0.0986642 0.1477044 1.1295221 0.0038886 0.1448698 -0.0488589 1.1807071 30 K 1.3023188 -0.0762699 0.0986642 -0.1477044 1.1295221 -0.0038886 0.1448698 0.0488589 1.1807071 31 K 1.3023188 0.0762699 0.0986642 0.1477044 1.1295221 0.0038886 0.1448698 -0.0488589 1.1807071 32 K 1.3023188 -0.0762699 0.0986642 -0.1477044 1.1295221 -0.0038886 0.1448698 0.0488589 1.1807071 33 K 1.3645600 0.0427603 -0.0592740 -0.0156265 1.3641210 -0.0395638 -0.0676292 0.0086230 1.2755978 34 K 1.3645600 -0.0427603 -0.0592740 0.0156265 1.3641210 0.0395638 -0.0676292 -0.0086230 1.2755978 35 K 1.3645600 0.0427603 -0.0592740 -0.0156265 1.3641210 -0.0395638 -0.0676292 0.0086230 1.2755978 36 K 1.3645600 -0.0427603 -0.0592740 0.0156265 1.3641210 0.0395638 -0.0676292 -0.0086230 1.2755978 37 K 1.1621150 0.0557275 -0.0125240 0.0250792 1.2473329 -0.1238154 -0.0373720 -0.1084800 1.2886925 38 K 1.1621150 -0.0557275 -0.0125240 -0.0250792 1.2473329 0.1238154 -0.0373720 0.1084800 1.2886925 39 K 1.1621150 0.0557275 -0.0125240 0.0250792 1.2473329 -0.1238154 -0.0373720 -0.1084800 1.2886925 40 K 1.1621150 -0.0557275 -0.0125240 -0.0250792 1.2473329 0.1238154 -0.0373720 0.1084800 1.2886925 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3708 Number of blocks in projector: 3708 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 804 / 804 (1) 291 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (3708, 3610), data: False |-- (432, 421), data: True |-- (432, 421), data: True |-- (432, 421), data: True |-- (804, 783), data: False |-- (804, 13), data: (804, 34) @ (34, 13) |-- (304, 291), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.905 Solver_block: 200 / 1200 - Time: 0.674 Solver_block: 300 / 1200 - Time: 0.614 Solver_block: 400 / 1200 - Time: 0.713 Solver_block: 500 / 1200 - Time: 0.636 Solver_block: 600 / 1200 - Time: 0.644 Solver_block: 700 / 1200 - Time: 0.628 Solver_block: 800 / 1200 - Time: 0.653 Solver_block: 900 / 1200 - Time: 0.623 Solver_block: 1000 / 1200 - Time: 0.861 Solver_block: 1100 / 1200 - Time: 0.614 Solver_block: 1200 / 1200 - Time: 0.859 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.988 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3708 Number of blocks in projector: 3708 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 804 / 804 (1) 282 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 804 Use submatrix version of eigh solver. (1) Block: 500 / 804 (2) Block: 250 / 500 (2) 229 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Block: 804 / 804 (1) 291 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 432 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 432 Use standard eigh solver. Tree of FC basis block matrices: - (3708, 3610), data: False |-- (432, 421), data: True |-- (432, 421), data: True |-- (432, 421), data: True |-- (804, 783), data: False |-- (804, 13), data: (804, 34) @ (34, 13) |-- (304, 291), data: True |-- (500, 479), data: False |-- (500, 17), data: (500, 38) @ (38, 17) |-- (250, 233), data: True |-- (250, 229), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True |-- (804, 782), data: False |-- (804, 22), data: (804, 44) @ (44, 22) |-- (304, 282), data: True |-- (500, 478), data: False |-- (500, 16), data: (500, 38) @ (38, 16) |-- (250, 234), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:11:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:11:45]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.498863370077025 0.000000000000000 0.000000000000000 b 0.000000000000000 7.487143460000000 0.000000000000000 c -3.621037418739264 0.000000000000000 11.265132397623720 Atomic positions (fractional): 1 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 2 Ir 0.00000000000000 0.50000000000000 0.00000000000000 192.217 3 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 4 Ir 0.50000000000000 0.50000000000000 0.50000000000000 192.217 5 Cl 0.61912363853060 0.00533103227436 0.88075681950502 35.453 6 Cl 0.38087636146940 0.50533103227437 0.61924318049498 35.453 7 Cl 0.38087636146940 0.99466896772563 0.11924318049498 35.453 8 Cl 0.61912363853060 0.49466896772564 0.38075681950502 35.453 9 Cl 0.37742376430105 0.18476825832973 0.85922727617056 35.453 10 Cl 0.62257623569895 0.68476825832973 0.64077272382944 35.453 11 Cl 0.62257623569895 0.81523174167027 0.14077272382944 35.453 12 Cl 0.37742376430105 0.31523174167027 0.35922727617056 35.453 13 Cl 0.41124653075684 0.74298318478761 0.89892288969989 35.453 14 Cl 0.58875346924316 0.24298318478761 0.60107711030011 35.453 15 Cl 0.58875346924316 0.25701681521239 0.10107711030011 35.453 16 Cl 0.41124653075684 0.75701681521239 0.39892288969989 35.453 17 Cl 0.13870850427128 0.79569133204535 0.60194043860186 35.453 18 Cl 0.86129149572872 0.29569133204535 0.89805956139814 35.453 19 Cl 0.86129149572872 0.20430866795465 0.39805956139814 35.453 20 Cl 0.13870850427128 0.70430866795465 0.10194043860186 35.453 21 Cl 0.14778157483804 0.19011904098382 0.49409586714776 35.453 22 Cl 0.85221842516196 0.69011904098382 0.00590413285224 35.453 23 Cl 0.85221842516196 0.80988095901618 0.50590413285224 35.453 24 Cl 0.14778157483804 0.30988095901618 0.99409586714776 35.453 25 Cl 0.99878869388121 0.12814497421801 0.68020764290891 35.453 26 Cl 0.00121130611879 0.62814497421801 0.81979235709109 35.453 27 Cl 0.00121130611879 0.87185502578199 0.31979235709109 35.453 28 Cl 0.99878869388121 0.37185502578199 0.18020764290891 35.453 29 K 0.81803384470431 0.06760351458640 0.11503926267763 39.098 30 K 0.18196615529569 0.56760351458640 0.38496073732237 39.098 31 K 0.18196615529569 0.93239648541360 0.88496073732237 39.098 32 K 0.81803384470431 0.43239648541360 0.61503926267763 39.098 33 K 0.81839824917908 0.92604106381900 0.76756750880430 39.098 34 K 0.18160175082092 0.42604106381900 0.73243249119570 39.098 35 K 0.18160175082092 0.07395893618100 0.23243249119570 39.098 36 K 0.81839824917908 0.57395893618100 0.26756750880430 39.098 37 K 0.59640737280677 0.44920369137475 0.85617026902627 39.098 38 K 0.40359262719323 0.94920369137475 0.64382973097373 39.098 39 K 0.40359262719323 0.55079630862525 0.14382973097373 39.098 40 K 0.59640737280677 0.05079630862525 0.35617026902627 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.498863370077025 0.000000000000000 0.000000000000000 b 0.000000000000000 14.974286920000001 0.000000000000000 c -3.621037418739264 0.000000000000000 11.265132397623720 Atomic positions (fractional): 1 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 > 1 2 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 1 3 Ir 0.00000000000000 0.25000000000000 0.00000000000000 192.217 > 3 4 Ir 0.00000000000000 0.75000000000000 0.00000000000000 192.217 > 3 5 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 > 5 6 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 5 7 Ir 0.50000000000000 0.25000000000000 0.50000000000000 192.217 > 7 8 Ir 0.50000000000000 0.75000000000000 0.50000000000000 192.217 > 7 9 Cl 0.61912363853060 0.00266551613718 0.88075681950502 35.453 > 9 10 Cl 0.61912363853060 0.50266551613718 0.88075681950502 35.453 > 9 11 Cl 0.38087636146940 0.25266551613718 0.61924318049498 35.453 > 11 12 Cl 0.38087636146940 0.75266551613718 0.61924318049498 35.453 > 11 13 Cl 0.38087636146940 0.49733448386282 0.11924318049498 35.453 > 13 14 Cl 0.38087636146940 0.99733448386282 0.11924318049498 35.453 > 13 15 Cl 0.61912363853060 0.24733448386282 0.38075681950502 35.453 > 15 16 Cl 0.61912363853060 0.74733448386282 0.38075681950502 35.453 > 15 17 Cl 0.37742376430105 0.09238412916487 0.85922727617056 35.453 > 17 18 Cl 0.37742376430105 0.59238412916487 0.85922727617056 35.453 > 17 19 Cl 0.62257623569895 0.34238412916487 0.64077272382944 35.453 > 19 20 Cl 0.62257623569895 0.84238412916487 0.64077272382944 35.453 > 19 21 Cl 0.62257623569895 0.40761587083513 0.14077272382944 35.453 > 21 22 Cl 0.62257623569895 0.90761587083513 0.14077272382944 35.453 > 21 23 Cl 0.37742376430105 0.15761587083513 0.35922727617056 35.453 > 23 24 Cl 0.37742376430105 0.65761587083513 0.35922727617056 35.453 > 23 25 Cl 0.41124653075684 0.37149159239380 0.89892288969989 35.453 > 25 26 Cl 0.41124653075684 0.87149159239380 0.89892288969989 35.453 > 25 27 Cl 0.58875346924316 0.12149159239380 0.60107711030011 35.453 > 27 28 Cl 0.58875346924316 0.62149159239380 0.60107711030011 35.453 > 27 29 Cl 0.58875346924316 0.12850840760620 0.10107711030011 35.453 > 29 30 Cl 0.58875346924316 0.62850840760620 0.10107711030011 35.453 > 29 31 Cl 0.41124653075684 0.37850840760620 0.39892288969989 35.453 > 31 32 Cl 0.41124653075684 0.87850840760620 0.39892288969989 35.453 > 31 33 Cl 0.13870850427128 0.39784566602268 0.60194043860186 35.453 > 33 34 Cl 0.13870850427128 0.89784566602268 0.60194043860186 35.453 > 33 35 Cl 0.86129149572872 0.14784566602268 0.89805956139814 35.453 > 35 36 Cl 0.86129149572872 0.64784566602268 0.89805956139814 35.453 > 35 37 Cl 0.86129149572872 0.10215433397732 0.39805956139814 35.453 > 37 38 Cl 0.86129149572872 0.60215433397732 0.39805956139814 35.453 > 37 39 Cl 0.13870850427128 0.35215433397732 0.10194043860186 35.453 > 39 40 Cl 0.13870850427128 0.85215433397732 0.10194043860186 35.453 > 39 41 Cl 0.14778157483804 0.09505952049191 0.49409586714776 35.453 > 41 42 Cl 0.14778157483804 0.59505952049191 0.49409586714776 35.453 > 41 43 Cl 0.85221842516196 0.34505952049191 0.00590413285224 35.453 > 43 44 Cl 0.85221842516196 0.84505952049191 0.00590413285224 35.453 > 43 45 Cl 0.85221842516196 0.40494047950809 0.50590413285224 35.453 > 45 46 Cl 0.85221842516196 0.90494047950809 0.50590413285224 35.453 > 45 47 Cl 0.14778157483804 0.15494047950809 0.99409586714776 35.453 > 47 48 Cl 0.14778157483804 0.65494047950809 0.99409586714776 35.453 > 47 49 Cl 0.99878869388121 0.06407248710901 0.68020764290891 35.453 > 49 50 Cl 0.99878869388121 0.56407248710901 0.68020764290891 35.453 > 49 51 Cl 0.00121130611879 0.31407248710901 0.81979235709109 35.453 > 51 52 Cl 0.00121130611879 0.81407248710901 0.81979235709109 35.453 > 51 53 Cl 0.00121130611879 0.43592751289099 0.31979235709109 35.453 > 53 54 Cl 0.00121130611879 0.93592751289099 0.31979235709109 35.453 > 53 55 Cl 0.99878869388121 0.18592751289099 0.18020764290891 35.453 > 55 56 Cl 0.99878869388121 0.68592751289099 0.18020764290891 35.453 > 55 57 K 0.81803384470431 0.03380175729320 0.11503926267763 39.098 > 57 58 K 0.81803384470431 0.53380175729320 0.11503926267763 39.098 > 57 59 K 0.18196615529569 0.28380175729320 0.38496073732237 39.098 > 59 60 K 0.18196615529569 0.78380175729320 0.38496073732237 39.098 > 59 61 K 0.18196615529569 0.46619824270680 0.88496073732237 39.098 > 61 62 K 0.18196615529569 0.96619824270680 0.88496073732237 39.098 > 61 63 K 0.81803384470431 0.21619824270680 0.61503926267763 39.098 > 63 64 K 0.81803384470431 0.71619824270680 0.61503926267763 39.098 > 63 65 K 0.81839824917908 0.46302053190950 0.76756750880430 39.098 > 65 66 K 0.81839824917908 0.96302053190950 0.76756750880430 39.098 > 65 67 K 0.18160175082092 0.21302053190950 0.73243249119570 39.098 > 67 68 K 0.18160175082092 0.71302053190950 0.73243249119570 39.098 > 67 69 K 0.18160175082092 0.03697946809050 0.23243249119570 39.098 > 69 70 K 0.18160175082092 0.53697946809050 0.23243249119570 39.098 > 69 71 K 0.81839824917908 0.28697946809050 0.26756750880430 39.098 > 71 72 K 0.81839824917908 0.78697946809050 0.26756750880430 39.098 > 71 73 K 0.59640737280677 0.22460184568737 0.85617026902627 39.098 > 73 74 K 0.59640737280677 0.72460184568737 0.85617026902627 39.098 > 73 75 K 0.40359262719323 0.47460184568737 0.64382973097373 39.098 > 75 76 K 0.40359262719323 0.97460184568737 0.64382973097373 39.098 > 75 77 K 0.40359262719323 0.27539815431263 0.14382973097373 39.098 > 77 78 K 0.40359262719323 0.77539815431263 0.14382973097373 39.098 > 77 79 K 0.59640737280677 0.02539815431263 0.35617026902627 39.098 > 79 80 K 0.59640737280677 0.52539815431263 0.35617026902627 39.098 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2085919 0.0000000 -0.0134234 0.0000000 3.1254965 0.0000000 -0.0134242 0.0000000 3.1624784 -------------------------- Born effective charges -------------------------- 1 Ir 1.2676821 -0.0530620 0.0741327 -0.0196396 1.0980560 -0.0079482 0.0315375 0.0009168 1.1833641 2 Ir 1.2676821 0.0530620 0.0741327 0.0196396 1.0980560 0.0079482 0.0315375 -0.0009168 1.1833641 3 Ir 0.8454243 -0.0293619 -0.1394398 0.0753306 0.9845247 -0.0195913 -0.0441852 0.0249062 1.0572484 4 Ir 0.8454243 0.0293619 -0.1394398 -0.0753306 0.9845247 0.0195913 -0.0441852 -0.0249062 1.0572484 5 Cl -1.2280130 0.0185738 0.3920646 -0.0555199 -0.4504993 0.0446120 0.4634724 -0.0282786 -0.8270914 6 Cl -1.2280130 -0.0185738 0.3920646 0.0555199 -0.4504993 -0.0446120 0.4634724 0.0282786 -0.8270914 7 Cl -1.2280130 0.0185738 0.3920646 -0.0555199 -0.4504993 0.0446120 0.4634724 -0.0282786 -0.8270914 8 Cl -1.2280130 -0.0185738 0.3920646 0.0555199 -0.4504993 -0.0446120 0.4634724 0.0282786 -0.8270914 9 Cl -0.7370772 0.2143911 -0.2637290 0.2884753 -0.8130275 0.3470954 -0.3617827 0.3972327 -0.8799064 10 Cl -0.7370772 -0.2143911 -0.2637290 -0.2884753 -0.8130275 -0.3470954 -0.3617827 -0.3972327 -0.8799064 11 Cl -0.7370772 0.2143911 -0.2637290 0.2884753 -0.8130275 0.3470954 -0.3617827 0.3972327 -0.8799064 12 Cl -0.7370772 -0.2143911 -0.2637290 -0.2884753 -0.8130275 -0.3470954 -0.3617827 -0.3972327 -0.8799064 13 Cl -0.5851731 -0.1932672 -0.1132580 -0.2190667 -1.0831784 -0.3111556 -0.1519807 -0.3815873 -0.6895516 14 Cl -0.5851731 0.1932672 -0.1132580 0.2190667 -1.0831784 0.3111556 -0.1519807 0.3815873 -0.6895516 15 Cl -0.5851731 -0.1932672 -0.1132580 -0.2190667 -1.0831784 -0.3111556 -0.1519807 -0.3815873 -0.6895516 16 Cl -0.5851731 0.1932672 -0.1132580 0.2190667 -1.0831784 0.3111556 -0.1519807 0.3815873 -0.6895516 17 Cl -0.7827968 0.4394118 -0.2899170 0.3285876 -0.9074837 0.3205806 -0.1905133 0.3187816 -0.7883293 18 Cl -0.7827968 -0.4394118 -0.2899170 -0.3285876 -0.9074837 -0.3205806 -0.1905133 -0.3187816 -0.7883293 19 Cl -0.7827968 0.4394118 -0.2899170 0.3285876 -0.9074837 0.3205806 -0.1905133 0.3187816 -0.7883293 20 Cl -0.7827968 -0.4394118 -0.2899170 -0.3285876 -0.9074837 -0.3205806 -0.1905133 -0.3187816 -0.7883293 21 Cl -0.9839527 -0.4946302 0.1008120 -0.4096171 -0.8741020 0.0620051 0.0342496 0.0246117 -0.5898091 22 Cl -0.9839527 0.4946302 0.1008120 0.4096171 -0.8741020 -0.0620051 0.0342496 -0.0246117 -0.5898091 23 Cl -0.9839527 -0.4946302 0.1008120 -0.4096171 -0.8741020 0.0620051 0.0342496 0.0246117 -0.5898091 24 Cl -0.9839527 0.4946302 0.1008120 0.4096171 -0.8741020 -0.0620051 0.0342496 -0.0246117 -0.5898091 25 Cl -0.5685343 0.0824355 0.1798147 0.0914867 -0.6539754 -0.2744078 0.1730100 -0.2523166 -1.0906159 26 Cl -0.5685343 -0.0824355 0.1798147 -0.0914867 -0.6539754 0.2744078 0.1730100 0.2523166 -1.0906159 27 Cl -0.5685343 0.0824355 0.1798147 0.0914867 -0.6539754 -0.2744078 0.1730100 -0.2523166 -1.0906159 28 Cl -0.5685343 -0.0824355 0.1798147 -0.0914867 -0.6539754 0.2744078 0.1730100 0.2523166 -1.0906159 29 K 1.3023188 0.0762699 0.0986642 0.1477044 1.1295221 0.0038886 0.1448698 -0.0488589 1.1807071 30 K 1.3023188 -0.0762699 0.0986642 -0.1477044 1.1295221 -0.0038886 0.1448698 0.0488589 1.1807071 31 K 1.3023188 0.0762699 0.0986642 0.1477044 1.1295221 0.0038886 0.1448698 -0.0488589 1.1807071 32 K 1.3023188 -0.0762699 0.0986642 -0.1477044 1.1295221 -0.0038886 0.1448698 0.0488589 1.1807071 33 K 1.3645600 0.0427603 -0.0592740 -0.0156265 1.3641210 -0.0395638 -0.0676292 0.0086230 1.2755978 34 K 1.3645600 -0.0427603 -0.0592740 0.0156265 1.3641210 0.0395638 -0.0676292 -0.0086230 1.2755978 35 K 1.3645600 0.0427603 -0.0592740 -0.0156265 1.3641210 -0.0395638 -0.0676292 0.0086230 1.2755978 36 K 1.3645600 -0.0427603 -0.0592740 0.0156265 1.3641210 0.0395638 -0.0676292 -0.0086230 1.2755978 37 K 1.1621150 0.0557275 -0.0125240 0.0250792 1.2473329 -0.1238154 -0.0373720 -0.1084800 1.2886925 38 K 1.1621150 -0.0557275 -0.0125240 -0.0250792 1.2473329 0.1238154 -0.0373720 0.1084800 1.2886925 39 K 1.1621150 0.0557275 -0.0125240 0.0250792 1.2473329 -0.1238154 -0.0373720 -0.1084800 1.2886925 40 K 1.1621150 -0.0557275 -0.0125240 -0.0250792 1.2473329 0.1238154 -0.0373720 0.1084800 1.2886925 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 9, 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 25, 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 65, 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] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0031 0.0000 0.0095] [ 0.0031 0.0000 -0.0095] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 10:12:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:12:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.498863370077025 0.000000000000000 0.000000000000000 b 0.000000000000000 7.487143460000000 0.000000000000000 c -3.621037418739264 0.000000000000000 11.265132397623720 Atomic positions (fractional): 1 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 2 Ir 0.00000000000000 0.50000000000000 0.00000000000000 192.217 3 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 4 Ir 0.50000000000000 0.50000000000000 0.50000000000000 192.217 5 Cl 0.61912363853060 0.00533103227436 0.88075681950502 35.453 6 Cl 0.38087636146940 0.50533103227437 0.61924318049498 35.453 7 Cl 0.38087636146940 0.99466896772563 0.11924318049498 35.453 8 Cl 0.61912363853060 0.49466896772564 0.38075681950502 35.453 9 Cl 0.37742376430105 0.18476825832973 0.85922727617056 35.453 10 Cl 0.62257623569895 0.68476825832973 0.64077272382944 35.453 11 Cl 0.62257623569895 0.81523174167027 0.14077272382944 35.453 12 Cl 0.37742376430105 0.31523174167027 0.35922727617056 35.453 13 Cl 0.41124653075684 0.74298318478761 0.89892288969989 35.453 14 Cl 0.58875346924316 0.24298318478761 0.60107711030011 35.453 15 Cl 0.58875346924316 0.25701681521239 0.10107711030011 35.453 16 Cl 0.41124653075684 0.75701681521239 0.39892288969989 35.453 17 Cl 0.13870850427128 0.79569133204535 0.60194043860186 35.453 18 Cl 0.86129149572872 0.29569133204535 0.89805956139814 35.453 19 Cl 0.86129149572872 0.20430866795465 0.39805956139814 35.453 20 Cl 0.13870850427128 0.70430866795465 0.10194043860186 35.453 21 Cl 0.14778157483804 0.19011904098382 0.49409586714776 35.453 22 Cl 0.85221842516196 0.69011904098382 0.00590413285224 35.453 23 Cl 0.85221842516196 0.80988095901618 0.50590413285224 35.453 24 Cl 0.14778157483804 0.30988095901618 0.99409586714776 35.453 25 Cl 0.99878869388121 0.12814497421801 0.68020764290891 35.453 26 Cl 0.00121130611879 0.62814497421801 0.81979235709109 35.453 27 Cl 0.00121130611879 0.87185502578199 0.31979235709109 35.453 28 Cl 0.99878869388121 0.37185502578199 0.18020764290891 35.453 29 K 0.81803384470431 0.06760351458640 0.11503926267763 39.098 30 K 0.18196615529569 0.56760351458640 0.38496073732237 39.098 31 K 0.18196615529569 0.93239648541360 0.88496073732237 39.098 32 K 0.81803384470431 0.43239648541360 0.61503926267763 39.098 33 K 0.81839824917908 0.92604106381900 0.76756750880430 39.098 34 K 0.18160175082092 0.42604106381900 0.73243249119570 39.098 35 K 0.18160175082092 0.07395893618100 0.23243249119570 39.098 36 K 0.81839824917908 0.57395893618100 0.26756750880430 39.098 37 K 0.59640737280677 0.44920369137475 0.85617026902627 39.098 38 K 0.40359262719323 0.94920369137475 0.64382973097373 39.098 39 K 0.40359262719323 0.55079630862525 0.14382973097373 39.098 40 K 0.59640737280677 0.05079630862525 0.35617026902627 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.498863370077025 0.000000000000000 0.000000000000000 b 0.000000000000000 14.974286920000001 0.000000000000000 c -3.621037418739264 0.000000000000000 11.265132397623720 Atomic positions (fractional): 1 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 > 1 2 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 1 3 Ir 0.00000000000000 0.25000000000000 0.00000000000000 192.217 > 3 4 Ir 0.00000000000000 0.75000000000000 0.00000000000000 192.217 > 3 5 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 > 5 6 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 5 7 Ir 0.50000000000000 0.25000000000000 0.50000000000000 192.217 > 7 8 Ir 0.50000000000000 0.75000000000000 0.50000000000000 192.217 > 7 9 Cl 0.61912363853060 0.00266551613718 0.88075681950502 35.453 > 9 10 Cl 0.61912363853060 0.50266551613718 0.88075681950502 35.453 > 9 11 Cl 0.38087636146940 0.25266551613718 0.61924318049498 35.453 > 11 12 Cl 0.38087636146940 0.75266551613718 0.61924318049498 35.453 > 11 13 Cl 0.38087636146940 0.49733448386282 0.11924318049498 35.453 > 13 14 Cl 0.38087636146940 0.99733448386282 0.11924318049498 35.453 > 13 15 Cl 0.61912363853060 0.24733448386282 0.38075681950502 35.453 > 15 16 Cl 0.61912363853060 0.74733448386282 0.38075681950502 35.453 > 15 17 Cl 0.37742376430105 0.09238412916487 0.85922727617056 35.453 > 17 18 Cl 0.37742376430105 0.59238412916487 0.85922727617056 35.453 > 17 19 Cl 0.62257623569895 0.34238412916487 0.64077272382944 35.453 > 19 20 Cl 0.62257623569895 0.84238412916487 0.64077272382944 35.453 > 19 21 Cl 0.62257623569895 0.40761587083513 0.14077272382944 35.453 > 21 22 Cl 0.62257623569895 0.90761587083513 0.14077272382944 35.453 > 21 23 Cl 0.37742376430105 0.15761587083513 0.35922727617056 35.453 > 23 24 Cl 0.37742376430105 0.65761587083513 0.35922727617056 35.453 > 23 25 Cl 0.41124653075684 0.37149159239380 0.89892288969989 35.453 > 25 26 Cl 0.41124653075684 0.87149159239380 0.89892288969989 35.453 > 25 27 Cl 0.58875346924316 0.12149159239380 0.60107711030011 35.453 > 27 28 Cl 0.58875346924316 0.62149159239380 0.60107711030011 35.453 > 27 29 Cl 0.58875346924316 0.12850840760620 0.10107711030011 35.453 > 29 30 Cl 0.58875346924316 0.62850840760620 0.10107711030011 35.453 > 29 31 Cl 0.41124653075684 0.37850840760620 0.39892288969989 35.453 > 31 32 Cl 0.41124653075684 0.87850840760620 0.39892288969989 35.453 > 31 33 Cl 0.13870850427128 0.39784566602268 0.60194043860186 35.453 > 33 34 Cl 0.13870850427128 0.89784566602268 0.60194043860186 35.453 > 33 35 Cl 0.86129149572872 0.14784566602268 0.89805956139814 35.453 > 35 36 Cl 0.86129149572872 0.64784566602268 0.89805956139814 35.453 > 35 37 Cl 0.86129149572872 0.10215433397732 0.39805956139814 35.453 > 37 38 Cl 0.86129149572872 0.60215433397732 0.39805956139814 35.453 > 37 39 Cl 0.13870850427128 0.35215433397732 0.10194043860186 35.453 > 39 40 Cl 0.13870850427128 0.85215433397732 0.10194043860186 35.453 > 39 41 Cl 0.14778157483804 0.09505952049191 0.49409586714776 35.453 > 41 42 Cl 0.14778157483804 0.59505952049191 0.49409586714776 35.453 > 41 43 Cl 0.85221842516196 0.34505952049191 0.00590413285224 35.453 > 43 44 Cl 0.85221842516196 0.84505952049191 0.00590413285224 35.453 > 43 45 Cl 0.85221842516196 0.40494047950809 0.50590413285224 35.453 > 45 46 Cl 0.85221842516196 0.90494047950809 0.50590413285224 35.453 > 45 47 Cl 0.14778157483804 0.15494047950809 0.99409586714776 35.453 > 47 48 Cl 0.14778157483804 0.65494047950809 0.99409586714776 35.453 > 47 49 Cl 0.99878869388121 0.06407248710901 0.68020764290891 35.453 > 49 50 Cl 0.99878869388121 0.56407248710901 0.68020764290891 35.453 > 49 51 Cl 0.00121130611879 0.31407248710901 0.81979235709109 35.453 > 51 52 Cl 0.00121130611879 0.81407248710901 0.81979235709109 35.453 > 51 53 Cl 0.00121130611879 0.43592751289099 0.31979235709109 35.453 > 53 54 Cl 0.00121130611879 0.93592751289099 0.31979235709109 35.453 > 53 55 Cl 0.99878869388121 0.18592751289099 0.18020764290891 35.453 > 55 56 Cl 0.99878869388121 0.68592751289099 0.18020764290891 35.453 > 55 57 K 0.81803384470431 0.03380175729320 0.11503926267763 39.098 > 57 58 K 0.81803384470431 0.53380175729320 0.11503926267763 39.098 > 57 59 K 0.18196615529569 0.28380175729320 0.38496073732237 39.098 > 59 60 K 0.18196615529569 0.78380175729320 0.38496073732237 39.098 > 59 61 K 0.18196615529569 0.46619824270680 0.88496073732237 39.098 > 61 62 K 0.18196615529569 0.96619824270680 0.88496073732237 39.098 > 61 63 K 0.81803384470431 0.21619824270680 0.61503926267763 39.098 > 63 64 K 0.81803384470431 0.71619824270680 0.61503926267763 39.098 > 63 65 K 0.81839824917908 0.46302053190950 0.76756750880430 39.098 > 65 66 K 0.81839824917908 0.96302053190950 0.76756750880430 39.098 > 65 67 K 0.18160175082092 0.21302053190950 0.73243249119570 39.098 > 67 68 K 0.18160175082092 0.71302053190950 0.73243249119570 39.098 > 67 69 K 0.18160175082092 0.03697946809050 0.23243249119570 39.098 > 69 70 K 0.18160175082092 0.53697946809050 0.23243249119570 39.098 > 69 71 K 0.81839824917908 0.28697946809050 0.26756750880430 39.098 > 71 72 K 0.81839824917908 0.78697946809050 0.26756750880430 39.098 > 71 73 K 0.59640737280677 0.22460184568737 0.85617026902627 39.098 > 73 74 K 0.59640737280677 0.72460184568737 0.85617026902627 39.098 > 73 75 K 0.40359262719323 0.47460184568737 0.64382973097373 39.098 > 75 76 K 0.40359262719323 0.97460184568737 0.64382973097373 39.098 > 75 77 K 0.40359262719323 0.27539815431263 0.14382973097373 39.098 > 77 78 K 0.40359262719323 0.77539815431263 0.14382973097373 39.098 > 77 79 K 0.59640737280677 0.02539815431263 0.35617026902627 39.098 > 79 80 K 0.59640737280677 0.52539815431263 0.35617026902627 39.098 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2085919 0.0000000 -0.0134234 0.0000000 3.1254965 0.0000000 -0.0134242 0.0000000 3.1624784 -------------------------- Born effective charges -------------------------- 1 Ir 1.2676821 -0.0530620 0.0741327 -0.0196396 1.0980560 -0.0079482 0.0315375 0.0009168 1.1833641 2 Ir 1.2676821 0.0530620 0.0741327 0.0196396 1.0980560 0.0079482 0.0315375 -0.0009168 1.1833641 3 Ir 0.8454243 -0.0293619 -0.1394398 0.0753306 0.9845247 -0.0195913 -0.0441852 0.0249062 1.0572484 4 Ir 0.8454243 0.0293619 -0.1394398 -0.0753306 0.9845247 0.0195913 -0.0441852 -0.0249062 1.0572484 5 Cl -1.2280130 0.0185738 0.3920646 -0.0555199 -0.4504993 0.0446120 0.4634724 -0.0282786 -0.8270914 6 Cl -1.2280130 -0.0185738 0.3920646 0.0555199 -0.4504993 -0.0446120 0.4634724 0.0282786 -0.8270914 7 Cl -1.2280130 0.0185738 0.3920646 -0.0555199 -0.4504993 0.0446120 0.4634724 -0.0282786 -0.8270914 8 Cl -1.2280130 -0.0185738 0.3920646 0.0555199 -0.4504993 -0.0446120 0.4634724 0.0282786 -0.8270914 9 Cl -0.7370772 0.2143911 -0.2637290 0.2884753 -0.8130275 0.3470954 -0.3617827 0.3972327 -0.8799064 10 Cl -0.7370772 -0.2143911 -0.2637290 -0.2884753 -0.8130275 -0.3470954 -0.3617827 -0.3972327 -0.8799064 11 Cl -0.7370772 0.2143911 -0.2637290 0.2884753 -0.8130275 0.3470954 -0.3617827 0.3972327 -0.8799064 12 Cl -0.7370772 -0.2143911 -0.2637290 -0.2884753 -0.8130275 -0.3470954 -0.3617827 -0.3972327 -0.8799064 13 Cl -0.5851731 -0.1932672 -0.1132580 -0.2190667 -1.0831784 -0.3111556 -0.1519807 -0.3815873 -0.6895516 14 Cl -0.5851731 0.1932672 -0.1132580 0.2190667 -1.0831784 0.3111556 -0.1519807 0.3815873 -0.6895516 15 Cl -0.5851731 -0.1932672 -0.1132580 -0.2190667 -1.0831784 -0.3111556 -0.1519807 -0.3815873 -0.6895516 16 Cl -0.5851731 0.1932672 -0.1132580 0.2190667 -1.0831784 0.3111556 -0.1519807 0.3815873 -0.6895516 17 Cl -0.7827968 0.4394118 -0.2899170 0.3285876 -0.9074837 0.3205806 -0.1905133 0.3187816 -0.7883293 18 Cl -0.7827968 -0.4394118 -0.2899170 -0.3285876 -0.9074837 -0.3205806 -0.1905133 -0.3187816 -0.7883293 19 Cl -0.7827968 0.4394118 -0.2899170 0.3285876 -0.9074837 0.3205806 -0.1905133 0.3187816 -0.7883293 20 Cl -0.7827968 -0.4394118 -0.2899170 -0.3285876 -0.9074837 -0.3205806 -0.1905133 -0.3187816 -0.7883293 21 Cl -0.9839527 -0.4946302 0.1008120 -0.4096171 -0.8741020 0.0620051 0.0342496 0.0246117 -0.5898091 22 Cl -0.9839527 0.4946302 0.1008120 0.4096171 -0.8741020 -0.0620051 0.0342496 -0.0246117 -0.5898091 23 Cl -0.9839527 -0.4946302 0.1008120 -0.4096171 -0.8741020 0.0620051 0.0342496 0.0246117 -0.5898091 24 Cl -0.9839527 0.4946302 0.1008120 0.4096171 -0.8741020 -0.0620051 0.0342496 -0.0246117 -0.5898091 25 Cl -0.5685343 0.0824355 0.1798147 0.0914867 -0.6539754 -0.2744078 0.1730100 -0.2523166 -1.0906159 26 Cl -0.5685343 -0.0824355 0.1798147 -0.0914867 -0.6539754 0.2744078 0.1730100 0.2523166 -1.0906159 27 Cl -0.5685343 0.0824355 0.1798147 0.0914867 -0.6539754 -0.2744078 0.1730100 -0.2523166 -1.0906159 28 Cl -0.5685343 -0.0824355 0.1798147 -0.0914867 -0.6539754 0.2744078 0.1730100 0.2523166 -1.0906159 29 K 1.3023188 0.0762699 0.0986642 0.1477044 1.1295221 0.0038886 0.1448698 -0.0488589 1.1807071 30 K 1.3023188 -0.0762699 0.0986642 -0.1477044 1.1295221 -0.0038886 0.1448698 0.0488589 1.1807071 31 K 1.3023188 0.0762699 0.0986642 0.1477044 1.1295221 0.0038886 0.1448698 -0.0488589 1.1807071 32 K 1.3023188 -0.0762699 0.0986642 -0.1477044 1.1295221 -0.0038886 0.1448698 0.0488589 1.1807071 33 K 1.3645600 0.0427603 -0.0592740 -0.0156265 1.3641210 -0.0395638 -0.0676292 0.0086230 1.2755978 34 K 1.3645600 -0.0427603 -0.0592740 0.0156265 1.3641210 0.0395638 -0.0676292 -0.0086230 1.2755978 35 K 1.3645600 0.0427603 -0.0592740 -0.0156265 1.3641210 -0.0395638 -0.0676292 0.0086230 1.2755978 36 K 1.3645600 -0.0427603 -0.0592740 0.0156265 1.3641210 0.0395638 -0.0676292 -0.0086230 1.2755978 37 K 1.1621150 0.0557275 -0.0125240 0.0250792 1.2473329 -0.1238154 -0.0373720 -0.1084800 1.2886925 38 K 1.1621150 -0.0557275 -0.0125240 -0.0250792 1.2473329 0.1238154 -0.0373720 0.1084800 1.2886925 39 K 1.1621150 0.0557275 -0.0125240 0.0250792 1.2473329 -0.1238154 -0.0373720 -0.1084800 1.2886925 40 K 1.1621150 -0.0557275 -0.0125240 -0.0250792 1.2473329 0.1238154 -0.0373720 0.1084800 1.2886925 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 4 ] 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: 0.41, Number of G-points: 291, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.515 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.838 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.666 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.192 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.765 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 9.082 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.148 ( 0.000 0.000 0.000) 0.000 9.174 ( 0.000 0.000 0.000) 0.000 9.190 ( 0.000 0.000 0.000) 0.000 9.191 ( 0.000 0.000 0.000) 0.000 9.223 ( 0.000 0.000 0.000) 0.000 9.243 ( 0.000 0.000 0.000) 0.000 9.288 ( 0.000 0.000 0.000) 0.000 9.295 ( 0.000 0.000 0.000) 0.000 9.415 ( 0.000 0.000 0.000) 0.000 9.472 ( 0.000 0.000 0.000) 0.000 9.549 ( 0.000 0.000 0.000) 0.000 9.558 ( 0.000 0.000 0.000) 0.000 9.658 ( 0.000 0.000 0.000) 0.000 9.699 ( 0.000 0.000 0.000) 0.000 9.917 ( 0.000 0.000 0.000) 0.000 9.982 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 14.634 0.000 2.662) 14.874 0.327 ( 15.302 0.000 3.466) 15.690 0.645 ( 26.138 0.000 9.933) 27.962 0.923 ( -8.307 0.000 -2.096) 8.567 0.949 ( -9.524 0.000 -3.883) 10.285 1.133 ( -2.695 0.000 0.629) 2.768 1.229 ( 0.865 0.000 -0.129) 0.874 1.307 ( -0.250 0.000 0.626) 0.674 1.323 ( 2.348 0.000 0.850) 2.497 1.365 ( -0.571 0.000 0.197) 0.603 1.402 ( 2.984 0.000 -0.067) 2.985 1.432 ( 2.788 0.000 1.082) 2.991 1.503 ( -6.534 0.000 2.235) 6.906 1.633 ( -0.286 0.000 -1.632) 1.657 1.659 ( -4.075 0.000 -0.442) 4.099 1.686 ( -10.328 0.000 -4.013) 11.080 1.759 ( -1.825 0.000 0.594) 1.919 1.798 ( 4.598 0.000 -1.240) 4.762 1.835 ( -4.822 0.000 -3.296) 5.840 1.923 ( 3.675 0.000 1.742) 4.067 1.927 ( 1.252 0.000 1.216) 1.745 2.015 ( 3.278 0.000 -0.117) 3.280 2.057 ( -1.525 0.000 3.079) 3.436 2.086 ( 2.927 0.000 0.440) 2.959 2.114 ( -6.167 0.000 0.632) 6.199 2.209 ( -1.298 0.000 0.939) 1.601 2.266 ( 1.842 0.000 1.274) 2.240 2.287 ( 0.540 0.000 0.426) 0.688 2.304 ( -0.734 0.000 0.415) 0.844 2.410 ( 0.833 0.000 -1.118) 1.395 2.457 ( -1.581 0.000 -3.513) 3.852 2.500 ( -1.256 0.000 4.100) 4.288 2.511 ( -0.420 0.000 -0.449) 0.615 2.597 ( -1.435 0.000 -0.496) 1.518 2.682 ( -2.328 0.000 -1.359) 2.696 2.743 ( 3.786 0.000 -2.120) 4.339 2.810 ( -0.919 0.000 -0.925) 1.304 2.815 ( -0.749 0.000 -1.272) 1.476 2.975 ( 0.752 0.000 -0.627) 0.979 2.996 ( 2.336 0.000 -3.051) 3.843 3.001 ( 3.900 0.000 -0.165) 3.904 3.019 ( 3.913 0.000 -0.010) 3.913 3.042 ( -0.597 0.000 1.791) 1.888 3.097 ( 0.546 0.000 -1.522) 1.617 3.108 ( -0.625 0.000 0.495) 0.797 3.212 ( 4.556 0.000 2.711) 5.302 3.265 ( 1.675 0.000 0.324) 1.707 3.304 ( 0.470 0.000 1.943) 1.999 3.349 ( 2.515 0.000 1.968) 3.194 3.420 ( 0.174 0.000 -0.789) 0.808 3.450 ( 1.610 0.000 1.006) 1.899 3.469 ( -5.199 0.000 0.032) 5.199 3.540 ( -6.915 0.000 -2.009) 7.201 3.565 ( -4.642 0.000 -4.015) 6.137 3.717 ( -4.571 0.000 0.143) 4.573 3.722 ( 1.512 0.000 -0.853) 1.736 3.863 ( -1.658 0.000 0.014) 1.658 3.878 ( 1.606 0.000 0.548) 1.697 3.923 ( -0.021 0.000 -2.488) 2.488 4.068 ( 0.792 0.000 1.911) 2.069 4.097 ( 0.905 0.000 0.618) 1.096 4.139 ( 2.824 0.000 1.372) 3.140 4.203 ( -0.418 0.000 -0.080) 0.426 4.258 ( 0.119 0.000 0.264) 0.290 4.313 ( 0.440 0.000 0.257) 0.509 4.330 ( 0.358 0.000 -0.131) 0.382 4.361 ( 2.594 0.000 -1.783) 3.148 4.368 ( 0.067 0.000 0.765) 0.767 4.406 ( -0.915 0.000 1.148) 1.468 4.477 ( 0.991 0.000 -0.267) 1.027 4.495 ( -0.265 0.000 -0.207) 0.336 4.506 ( -0.174 0.000 -0.065) 0.185 4.540 ( 4.314 0.000 1.551) 4.585 4.577 ( -1.026 0.000 -0.200) 1.046 4.668 ( 0.075 0.000 0.146) 0.164 4.749 ( -0.141 0.000 -0.300) 0.331 4.826 ( 0.823 0.000 0.857) 1.188 4.937 ( -2.002 0.000 -0.728) 2.130 4.948 ( 1.671 0.000 0.404) 1.719 5.022 ( -0.717 0.000 -0.252) 0.760 5.052 ( -1.023 0.000 0.598) 1.185 5.066 ( 0.575 0.000 0.749) 0.945 5.115 ( 1.220 0.000 1.569) 1.988 5.146 ( 0.997 0.000 -0.940) 1.370 5.191 ( -0.309 0.000 0.298) 0.429 5.240 ( -0.842 0.000 -0.046) 0.843 5.285 ( -4.147 0.000 -2.216) 4.702 5.319 ( -4.857 0.000 -2.166) 5.318 5.339 ( 0.549 0.000 -0.405) 0.682 5.397 ( 1.016 0.000 -1.263) 1.621 5.492 ( 1.212 0.000 1.124) 1.653 5.502 ( -0.095 0.000 0.165) 0.190 5.583 ( 4.420 0.000 1.201) 4.580 5.665 ( -0.451 0.000 0.508) 0.680 5.761 ( -0.232 0.000 -0.181) 0.294 5.940 ( -1.225 0.000 1.204) 1.718 8.708 ( -0.029 0.000 0.011) 0.031 8.752 ( -0.316 0.000 1.089) 1.134 8.943 ( 0.030 0.000 0.220) 0.222 8.946 ( -0.287 0.000 0.165) 0.331 8.981 ( -0.196 0.000 1.228) 1.243 8.997 ( 1.483 0.000 -0.186) 1.494 9.099 ( 0.613 0.000 0.070) 0.617 9.132 ( 0.818 0.000 -1.756) 1.937 9.174 ( -0.011 0.000 -0.177) 0.177 9.184 ( -0.823 0.000 -0.051) 0.825 9.188 ( -0.192 0.000 0.025) 0.194 9.202 ( -1.834 0.000 -0.183) 1.843 9.248 ( 0.378 0.000 0.071) 0.385 9.251 ( 1.653 0.000 -4.682) 4.966 9.272 ( -0.693 0.000 -0.489) 0.848 9.356 ( -2.527 0.000 1.427) 2.902 9.457 ( 1.217 0.000 1.969) 2.314 9.490 ( 0.807 0.000 1.962) 2.122 9.543 ( -0.151 0.000 -1.561) 1.568 9.631 ( -0.222 0.000 0.917) 0.943 9.663 ( 0.354 0.000 0.102) 0.368 9.699 ( 0.043 0.000 -0.123) 0.130 9.914 ( -0.197 0.000 -0.038) 0.201 9.982 ( 0.004 0.000 -0.010) 0.011 ======================= Grid point 2 (3/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -0.000 0.000 -0.000) 0.000 0.624 ( -0.000 0.000 -0.000) 0.000 0.680 ( 0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 1.128 ( -0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 -0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.613 ( -0.000 0.000 -0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.745 ( -0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 -0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.104 ( -0.000 0.000 -0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 -0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 -0.000) 0.000 2.791 ( 0.000 0.000 -0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 -0.000) 0.000 3.048 ( 0.000 0.000 -0.000) 0.000 3.087 ( -0.000 0.000 -0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 -0.000) 0.000 3.339 ( -0.000 0.000 -0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.357 ( -0.000 0.000 -0.000) 0.000 3.391 ( 0.000 0.000 -0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 -0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 -0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.334 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 -0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 -0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.146 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 -0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 -0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 -0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.929 ( 0.000 0.000 0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 8.943 ( 0.000 0.000 0.000) 0.000 8.944 ( 0.000 0.000 0.000) 0.000 8.984 ( 0.000 0.000 0.000) 0.000 9.018 ( 0.000 0.000 0.000) 0.000 9.122 ( 0.000 0.000 -0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 0.000 0.000) 0.000 9.188 ( 0.000 0.000 0.000) 0.000 9.253 ( 0.000 0.000 0.000) 0.000 9.254 ( 0.000 0.000 0.000) 0.000 9.264 ( 0.000 0.000 0.000) 0.000 9.334 ( 0.000 0.000 0.000) 0.000 9.476 ( 0.000 0.000 0.000) 0.000 9.516 ( 0.000 0.000 0.000) 0.000 9.526 ( 0.000 0.000 -0.000) 0.000 9.632 ( 0.000 0.000 0.000) 0.000 9.668 ( 0.000 0.000 0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.911 ( 0.000 0.000 0.000) 0.000 9.982 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/40) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 15.362 0.000) 15.362 0.354 ( 0.000 18.468 0.000) 18.468 0.512 ( 0.000 23.416 0.000) 23.416 1.089 ( 0.000 7.363 0.000) 7.363 1.104 ( 0.000 4.288 0.000) 4.288 1.234 ( 0.000 -1.635 0.000) 1.635 1.262 ( 0.000 1.080 0.000) 1.080 1.279 ( 0.000 0.703 0.000) 0.703 1.309 ( 0.000 0.158 0.000) 0.158 1.368 ( 0.000 4.459 0.000) 4.459 1.392 ( 0.000 4.119 0.000) 4.119 1.413 ( 0.000 1.118 0.000) 1.118 1.589 ( 0.000 0.812 0.000) 0.812 1.627 ( 0.000 -1.616 0.000) 1.616 1.675 ( 0.000 -6.086 0.000) 6.086 1.744 ( 0.000 -0.035 0.000) 0.035 1.784 ( 0.000 -5.640 0.000) 5.640 1.784 ( 0.000 3.592 0.000) 3.592 1.857 ( 0.000 -1.257 0.000) 1.257 1.875 ( 0.000 0.715 0.000) 0.715 1.920 ( 0.000 -2.709 0.000) 2.709 2.010 ( 0.000 -1.345 0.000) 1.345 2.027 ( 0.000 -5.615 0.000) 5.615 2.118 ( 0.000 4.631 0.000) 4.631 2.138 ( 0.000 -1.833 0.000) 1.833 2.239 ( 0.000 1.268 0.000) 1.268 2.247 ( 0.000 -3.166 0.000) 3.166 2.266 ( 0.000 -1.566 0.000) 1.566 2.359 ( 0.000 5.370 0.000) 5.370 2.370 ( 0.000 -1.126 0.000) 1.126 2.471 ( 0.000 -2.368 0.000) 2.368 2.492 ( 0.000 -0.678 0.000) 0.678 2.531 ( 0.000 -2.201 0.000) 2.201 2.589 ( 0.000 3.584 0.000) 3.584 2.593 ( 0.000 -1.878 0.000) 1.878 2.720 ( 0.000 -0.772 0.000) 0.772 2.818 ( 0.000 0.338 0.000) 0.338 2.829 ( 0.000 -0.631 0.000) 0.631 2.850 ( 0.000 -2.058 0.000) 2.058 2.925 ( 0.000 -2.753 0.000) 2.753 2.977 ( 0.000 1.962 0.000) 1.962 3.031 ( 0.000 0.681 0.000) 0.681 3.056 ( 0.000 -0.826 0.000) 0.826 3.080 ( 0.000 -1.045 0.000) 1.045 3.168 ( 0.000 2.327 0.000) 2.327 3.198 ( 0.000 -4.633 0.000) 4.633 3.246 ( 0.000 2.945 0.000) 2.945 3.247 ( 0.000 1.114 0.000) 1.114 3.337 ( 0.000 2.351 0.000) 2.351 3.372 ( 0.000 1.475 0.000) 1.475 3.477 ( 0.000 3.661 0.000) 3.661 3.517 ( 0.000 0.241 0.000) 0.241 3.598 ( 0.000 -3.803 0.000) 3.803 3.639 ( 0.000 -5.087 0.000) 5.087 3.731 ( 0.000 -2.087 0.000) 2.087 3.837 ( 0.000 -2.388 0.000) 2.388 3.859 ( 0.000 -0.625 0.000) 0.625 3.860 ( 0.000 -1.529 0.000) 1.529 3.942 ( 0.000 -0.297 0.000) 0.297 3.951 ( 0.000 1.487 0.000) 1.487 4.122 ( 0.000 -0.448 0.000) 0.448 4.144 ( 0.000 -0.243 0.000) 0.243 4.223 ( 0.000 1.281 0.000) 1.281 4.275 ( 0.000 1.582 0.000) 1.582 4.318 ( 0.000 0.127 0.000) 0.127 4.323 ( 0.000 0.317 0.000) 0.317 4.338 ( 0.000 1.212 0.000) 1.212 4.362 ( 0.000 0.108 0.000) 0.108 4.434 ( 0.000 1.719 0.000) 1.719 4.460 ( 0.000 0.584 0.000) 0.584 4.466 ( 0.000 -0.010 0.000) 0.010 4.511 ( 0.000 0.846 0.000) 0.846 4.516 ( 0.000 -1.219 0.000) 1.219 4.599 ( 0.000 0.628 0.000) 0.628 4.663 ( 0.000 -0.187 0.000) 0.187 4.739 ( 0.000 -1.116 0.000) 1.116 4.840 ( 0.000 2.799 0.000) 2.799 4.914 ( 0.000 -0.669 0.000) 0.669 4.956 ( 0.000 1.330 0.000) 1.330 5.031 ( 0.000 0.213 0.000) 0.213 5.069 ( 0.000 1.067 0.000) 1.067 5.069 ( 0.000 0.672 0.000) 0.672 5.124 ( 0.000 0.903 0.000) 0.903 5.145 ( 0.000 0.641 0.000) 0.641 5.191 ( 0.000 -0.166 0.000) 0.166 5.236 ( 0.000 -1.434 0.000) 1.434 5.312 ( 0.000 -0.455 0.000) 0.455 5.353 ( 0.000 -1.813 0.000) 1.813 5.357 ( 0.000 0.038 0.000) 0.038 5.375 ( 0.000 -4.444 0.000) 4.444 5.457 ( 0.000 1.068 0.000) 1.068 5.479 ( 0.000 0.551 0.000) 0.551 5.600 ( 0.000 0.342 0.000) 0.342 5.662 ( 0.000 -0.478 0.000) 0.478 5.753 ( 0.000 -1.124 0.000) 1.124 5.808 ( 0.000 -1.139 0.000) 1.139 8.745 ( 0.000 0.258 0.000) 0.258 8.750 ( 0.000 0.729 0.000) 0.729 8.951 ( 0.000 0.237 0.000) 0.237 8.953 ( 0.000 0.028 0.000) 0.028 8.981 ( 0.000 1.150 0.000) 1.150 8.983 ( 0.000 0.565 0.000) 0.565 9.088 ( 0.000 0.602 0.000) 0.602 9.151 ( 0.000 0.340 0.000) 0.340 9.173 ( 0.000 -0.103 0.000) 0.103 9.184 ( 0.000 -0.656 0.000) 0.656 9.185 ( 0.000 -0.510 0.000) 0.510 9.215 ( 0.000 -0.019 0.000) 0.019 9.220 ( 0.000 -0.233 0.000) 0.233 9.254 ( 0.000 -0.751 0.000) 0.751 9.297 ( 0.000 0.192 0.000) 0.192 9.384 ( 0.000 -1.639 0.000) 1.639 9.415 ( 0.000 -0.229 0.000) 0.229 9.479 ( 0.000 0.603 0.000) 0.603 9.535 ( 0.000 -2.160 0.000) 2.160 9.588 ( 0.000 -0.887 0.000) 0.887 9.662 ( 0.000 0.378 0.000) 0.378 9.700 ( 0.000 -0.014 0.000) 0.014 9.917 ( 0.000 0.065 0.000) 0.065 9.978 ( 0.000 -0.459 0.000) 0.459 ======================= Grid point 6 (5/40) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 9.762 10.859 1.880) 14.722 0.475 ( 10.519 11.215 4.559) 16.038 0.785 ( 17.031 11.745 5.397) 21.381 0.976 ( -7.413 6.500 -2.987) 10.302 1.005 ( -8.457 5.473 -2.878) 10.476 1.161 ( -4.143 2.046 -1.918) 5.003 1.228 ( -0.310 -0.446 3.598) 3.639 1.315 ( 1.065 1.818 0.411) 2.147 1.347 ( 1.252 0.349 -1.099) 1.702 1.361 ( 1.293 -0.233 4.369) 4.563 1.389 ( 0.292 2.484 -1.007) 2.697 1.478 ( 2.386 2.641 -1.435) 3.838 1.514 ( -5.689 0.259 4.164) 7.055 1.603 ( -1.634 -3.214 -3.656) 5.135 1.636 ( -3.230 -0.339 0.274) 3.260 1.686 ( -5.749 0.435 -2.635) 6.339 1.737 ( -0.276 -1.814 -3.041) 3.552 1.825 ( -2.164 -1.303 -0.424) 2.562 1.866 ( 1.538 0.114 1.312) 2.024 1.902 ( -1.195 0.764 0.182) 1.430 1.931 ( 1.474 1.153 0.566) 1.955 1.985 ( 3.674 -2.081 1.813) 4.595 2.043 ( 1.699 -2.332 0.749) 2.981 2.086 ( -2.439 0.137 -2.273) 3.337 2.145 ( -0.130 3.008 1.723) 3.469 2.207 ( -1.738 -0.351 0.504) 1.844 2.242 ( -0.600 -3.094 0.236) 3.161 2.276 ( -0.610 -0.916 0.698) 1.303 2.324 ( -0.605 2.520 0.963) 2.765 2.408 ( 0.584 -1.282 -2.498) 2.867 2.433 ( -2.411 -1.080 -1.666) 3.124 2.458 ( -0.607 -2.015 2.427) 3.212 2.519 ( -1.328 -3.579 -0.365) 3.835 2.583 ( -0.186 1.092 -0.688) 1.304 2.648 ( 3.159 -2.502 1.854) 4.436 2.711 ( -0.570 0.086 -6.819) 6.843 2.784 ( -0.927 -0.078 -0.549) 1.080 2.841 ( 0.542 0.086 -1.417) 1.520 2.922 ( 2.621 -3.967 0.543) 4.785 2.948 ( 1.673 -2.645 1.926) 3.675 3.015 ( 1.983 -0.542 -0.269) 2.073 3.022 ( 1.425 0.638 -2.853) 3.252 3.042 ( 1.298 0.633 2.834) 3.181 3.082 ( 0.154 -0.893 -0.677) 1.131 3.132 ( -1.950 0.731 -1.175) 2.391 3.219 ( 2.053 -2.340 1.392) 3.410 3.270 ( 3.783 4.349 3.413) 6.699 3.320 ( 0.518 -0.712 2.897) 3.028 3.389 ( 1.916 2.175 1.349) 3.197 3.395 ( 2.740 -0.155 -1.176) 2.986 3.447 ( 0.293 0.698 0.734) 1.054 3.490 ( -3.788 2.734 -0.752) 4.732 3.545 ( -3.344 -2.234 -3.019) 5.029 3.615 ( -5.198 -0.759 1.651) 5.506 3.684 ( -4.531 -1.897 0.027) 4.912 3.760 ( -1.464 3.530 -1.097) 3.976 3.837 ( -0.163 -0.697 -1.675) 1.822 3.890 ( 0.944 -0.869 -0.787) 1.505 3.928 ( -0.280 0.290 -1.613) 1.663 4.065 ( 5.213 -1.881 2.279) 5.993 4.085 ( -2.183 0.528 0.306) 2.266 4.152 ( 0.353 -0.045 -0.612) 0.708 4.224 ( 0.477 2.323 -0.021) 2.371 4.276 ( 0.007 1.461 0.192) 1.474 4.314 ( -0.185 0.259 0.601) 0.680 4.329 ( 0.392 -0.095 -0.043) 0.406 4.359 ( 1.904 0.306 -1.260) 2.304 4.369 ( 0.149 0.407 0.524) 0.680 4.431 ( -0.619 1.650 0.769) 1.923 4.475 ( 1.342 -0.391 0.034) 1.398 4.488 ( 2.147 -1.108 -0.038) 2.416 4.498 ( -0.564 0.306 -0.349) 0.731 4.517 ( 1.041 -1.226 0.713) 1.759 4.589 ( -0.643 0.861 -0.281) 1.111 4.665 ( 0.063 -0.217 -0.004) 0.226 4.737 ( -0.272 -1.417 -0.190) 1.455 4.851 ( 0.611 2.469 0.562) 2.604 4.923 ( -0.105 -0.378 -0.398) 0.559 4.964 ( 0.973 1.162 0.311) 1.547 5.026 ( -0.451 0.513 -0.284) 0.739 5.059 ( -0.617 0.670 0.384) 0.988 5.076 ( -0.258 0.772 0.976) 1.271 5.114 ( 0.205 0.055 0.701) 0.732 5.156 ( 1.010 0.754 -0.387) 1.318 5.189 ( -0.567 -0.356 0.448) 0.805 5.227 ( -1.126 -1.311 -0.239) 1.745 5.247 ( -4.128 -2.472 -2.181) 5.283 5.310 ( -1.850 -0.526 -2.455) 3.119 5.338 ( -0.252 -0.161 1.390) 1.421 5.397 ( 1.138 -0.582 -1.375) 1.878 5.491 ( 1.232 -0.075 1.426) 1.885 5.537 ( -0.642 2.168 -0.979) 2.463 5.560 ( 2.844 -1.618 1.522) 3.609 5.658 ( -0.484 -0.600 0.081) 0.775 5.751 ( -0.095 -0.964 -0.115) 0.975 5.875 ( 1.599 -4.459 1.422) 4.945 8.725 ( -0.569 1.174 -0.290) 1.337 8.758 ( -0.095 0.591 0.837) 1.029 8.941 ( -0.160 0.099 0.081) 0.205 8.954 ( -0.683 0.304 0.011) 0.748 8.976 ( 1.222 0.037 0.201) 1.239 9.014 ( 0.594 1.201 0.488) 1.425 9.102 ( 1.170 0.408 0.053) 1.241 9.140 ( -0.001 0.574 -1.293) 1.415 9.173 ( -0.668 -0.245 -0.099) 0.718 9.176 ( -0.034 -0.474 0.222) 0.525 9.182 ( -0.248 -0.525 0.009) 0.581 9.204 ( -1.376 0.189 -0.132) 1.395 9.231 ( 1.200 -0.689 -0.992) 1.703 9.250 ( 0.073 -0.603 -0.804) 1.007 9.282 ( -1.156 0.723 -1.044) 1.717 9.360 ( -1.563 -0.187 0.679) 1.714 9.428 ( 0.641 -1.670 1.726) 2.486 9.499 ( 1.203 0.175 0.593) 1.353 9.542 ( 0.293 -0.777 -0.992) 1.293 9.588 ( -0.107 -2.984 0.445) 3.019 9.667 ( 0.223 0.315 0.221) 0.445 9.700 ( 0.008 -0.017 -0.075) 0.077 9.921 ( -0.011 0.413 0.292) 0.506 9.978 ( -0.011 -0.465 0.002) 0.465 ======================= Grid point 7 (6/40) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 8.425 0.000) 8.425 0.683 ( -0.000 -0.028 -0.000) 0.028 0.756 ( 0.000 7.348 0.000) 7.348 0.775 ( 0.000 12.785 0.000) 12.785 1.110 ( -0.000 -1.887 -0.000) 1.887 1.125 ( 0.000 0.692 0.000) 0.692 1.292 ( -0.000 5.590 -0.000) 5.590 1.335 ( 0.000 -0.201 0.000) 0.201 1.338 ( 0.000 3.074 0.000) 3.074 1.386 ( 0.000 0.959 -0.000) 0.959 1.388 ( -0.000 -1.111 0.000) 1.111 1.427 ( 0.000 -0.457 0.000) 0.457 1.509 ( 0.000 4.173 0.000) 4.173 1.511 ( -0.000 2.078 -0.000) 2.078 1.581 ( 0.000 -1.862 -0.000) 1.862 1.606 ( 0.000 -1.506 0.000) 1.506 1.739 ( 0.000 0.495 0.000) 0.495 1.763 ( 0.000 1.577 -0.000) 1.577 1.899 ( 0.000 -1.916 0.000) 1.916 1.935 ( 0.000 2.084 0.000) 2.084 1.940 ( -0.000 -3.283 -0.000) 3.283 2.013 ( -0.000 2.307 0.000) 2.307 2.063 ( 0.000 -2.531 0.000) 2.531 2.068 ( -0.000 -0.404 -0.000) 0.404 2.150 ( 0.000 4.955 -0.000) 4.955 2.181 ( 0.000 -0.636 0.000) 0.636 2.251 ( -0.000 -3.479 0.000) 3.479 2.255 ( 0.000 -2.836 -0.000) 2.836 2.324 ( 0.000 1.071 0.000) 1.071 2.385 ( 0.000 -4.172 0.000) 4.172 2.416 ( 0.000 1.127 0.000) 1.127 2.476 ( 0.000 -3.551 0.000) 3.551 2.497 ( 0.000 -1.606 0.000) 1.606 2.583 ( 0.000 -0.228 0.000) 0.228 2.652 ( 0.000 2.405 0.000) 2.405 2.696 ( 0.000 -4.855 0.000) 4.855 2.779 ( 0.000 0.543 0.000) 0.543 2.839 ( 0.000 1.337 0.000) 1.337 2.953 ( 0.000 -4.882 0.000) 4.882 2.972 ( 0.000 -1.306 -0.000) 1.306 3.006 ( 0.000 0.109 -0.000) 0.109 3.048 ( 0.000 -2.049 -0.000) 2.049 3.081 ( 0.000 -1.177 0.000) 1.177 3.093 ( 0.000 1.397 0.000) 1.397 3.101 ( 0.000 -0.205 0.000) 0.205 3.273 ( 0.000 -4.797 0.000) 4.797 3.342 ( 0.000 2.415 0.000) 2.415 3.387 ( -0.000 1.452 0.000) 1.452 3.396 ( 0.000 1.064 -0.000) 1.064 3.403 ( 0.000 0.652 -0.000) 0.652 3.427 ( 0.000 1.553 -0.000) 1.553 3.433 ( -0.000 2.454 0.000) 2.454 3.497 ( 0.000 1.621 0.000) 1.621 3.553 ( 0.000 2.591 0.000) 2.591 3.611 ( 0.000 -1.504 0.000) 1.504 3.750 ( 0.000 2.457 0.000) 2.457 3.826 ( 0.000 -0.083 0.000) 0.083 3.892 ( 0.000 -2.365 0.000) 2.365 3.934 ( 0.000 0.637 0.000) 0.637 4.052 ( 0.000 1.095 -0.000) 1.095 4.114 ( 0.000 0.316 0.000) 0.316 4.157 ( 0.000 -2.720 0.000) 2.720 4.235 ( 0.000 2.470 0.000) 2.470 4.277 ( 0.000 1.205 -0.000) 1.205 4.317 ( 0.000 -0.009 0.000) 0.009 4.333 ( 0.000 -0.060 0.000) 0.060 4.370 ( 0.000 -0.075 -0.000) 0.075 4.376 ( 0.000 0.522 0.000) 0.522 4.437 ( 0.000 1.108 0.000) 1.108 4.480 ( 0.000 -0.250 0.000) 0.250 4.491 ( 0.000 0.551 0.000) 0.551 4.498 ( 0.000 0.200 0.000) 0.200 4.552 ( 0.000 -1.631 0.000) 1.631 4.603 ( 0.000 -1.791 0.000) 1.791 4.660 ( 0.000 -0.474 0.000) 0.474 4.732 ( 0.000 -1.582 0.000) 1.582 4.861 ( 0.000 2.424 0.000) 2.424 4.901 ( 0.000 0.797 0.000) 0.797 4.989 ( 0.000 0.560 0.000) 0.560 5.021 ( 0.000 1.333 0.000) 1.333 5.056 ( 0.000 0.963 0.000) 0.963 5.069 ( 0.000 0.164 0.000) 0.164 5.141 ( 0.000 -0.096 0.000) 0.096 5.153 ( 0.000 -3.885 0.000) 3.885 5.173 ( 0.000 1.205 0.000) 1.205 5.187 ( 0.000 -0.271 0.000) 0.271 5.223 ( 0.000 -0.828 0.000) 0.828 5.273 ( 0.000 0.319 -0.000) 0.319 5.345 ( 0.000 -0.013 0.000) 0.013 5.402 ( 0.000 -0.313 0.000) 0.313 5.510 ( 0.000 -0.020 0.000) 0.020 5.521 ( 0.000 1.808 0.000) 1.808 5.612 ( 0.000 -2.997 0.000) 2.997 5.647 ( 0.000 -0.356 0.000) 0.356 5.750 ( 0.000 -0.775 0.000) 0.775 5.889 ( 0.000 -3.614 0.000) 3.614 8.719 ( 0.000 1.024 0.000) 1.024 8.760 ( 0.000 0.693 0.000) 0.693 8.941 ( 0.000 -0.123 0.000) 0.123 8.947 ( 0.000 0.164 -0.000) 0.164 8.992 ( 0.000 0.787 0.000) 0.787 9.021 ( 0.000 0.222 0.000) 0.222 9.132 ( 0.000 0.894 0.000) 0.894 9.137 ( 0.000 0.157 0.000) 0.157 9.142 ( 0.000 -0.031 0.000) 0.031 9.178 ( -0.000 0.363 -0.000) 0.363 9.178 ( 0.000 -0.825 0.000) 0.825 9.190 ( 0.000 0.351 0.000) 0.351 9.246 ( 0.000 -0.745 0.000) 0.745 9.248 ( -0.000 -1.013 -0.000) 1.013 9.259 ( 0.000 0.681 -0.000) 0.681 9.345 ( 0.000 0.495 0.000) 0.495 9.443 ( 0.000 -2.249 0.000) 2.249 9.519 ( 0.000 -0.613 0.000) 0.613 9.536 ( 0.000 0.893 -0.000) 0.893 9.589 ( 0.000 -3.938 0.000) 3.938 9.670 ( 0.000 0.222 0.000) 0.222 9.699 ( 0.000 -0.023 0.000) 0.023 9.921 ( 0.000 0.727 0.000) 0.727 9.977 ( 0.000 -0.473 0.000) 0.473 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 14.194 0.000) 14.194 0.703 ( 0.000 18.036 0.000) 18.036 0.835 ( 0.000 10.874 0.000) 10.874 1.179 ( 0.000 1.543 0.000) 1.543 1.239 ( 0.000 -3.712 0.000) 3.712 1.250 ( 0.000 5.050 0.000) 5.050 1.297 ( 0.000 2.195 0.000) 2.195 1.334 ( 0.000 14.527 0.000) 14.527 1.360 ( 0.000 4.234 0.000) 4.234 1.422 ( 0.000 -2.112 0.000) 2.112 1.429 ( 0.000 1.142 0.000) 1.142 1.460 ( 0.000 3.475 0.000) 3.475 1.554 ( 0.000 -6.151 0.000) 6.151 1.579 ( 0.000 1.172 0.000) 1.172 1.640 ( 0.000 -7.341 0.000) 7.341 1.653 ( 0.000 3.020 0.000) 3.020 1.725 ( 0.000 -1.868 0.000) 1.868 1.800 ( 0.000 -7.982 0.000) 7.982 1.838 ( 0.000 0.676 0.000) 0.676 1.853 ( 0.000 -2.622 0.000) 2.622 1.916 ( 0.000 6.746 0.000) 6.746 1.992 ( 0.000 -0.176 0.000) 0.176 2.004 ( 0.000 0.734 0.000) 0.734 2.091 ( 0.000 -1.682 0.000) 1.682 2.181 ( 0.000 1.736 0.000) 1.736 2.193 ( 0.000 -3.066 0.000) 3.066 2.224 ( 0.000 -2.107 0.000) 2.107 2.247 ( 0.000 -1.106 0.000) 1.106 2.337 ( 0.000 -1.942 0.000) 1.942 2.410 ( 0.000 -2.384 0.000) 2.384 2.443 ( 0.000 1.180 0.000) 1.180 2.482 ( 0.000 -1.913 0.000) 1.913 2.492 ( 0.000 1.300 0.000) 1.300 2.572 ( 0.000 -0.739 0.000) 0.739 2.643 ( 0.000 2.369 0.000) 2.369 2.698 ( 0.000 -0.510 0.000) 0.510 2.797 ( 0.000 -3.389 0.000) 3.389 2.822 ( 0.000 0.002 0.000) 0.002 2.832 ( 0.000 0.753 0.000) 0.753 2.898 ( 0.000 -0.298 0.000) 0.298 2.999 ( 0.000 -2.563 0.000) 2.563 3.034 ( 0.000 1.570 0.000) 1.570 3.058 ( 0.000 0.625 0.000) 0.625 3.073 ( 0.000 0.235 0.000) 0.235 3.109 ( 0.000 -2.386 0.000) 2.386 3.201 ( 0.000 0.382 0.000) 0.382 3.263 ( 0.000 0.424 0.000) 0.424 3.301 ( 0.000 -0.488 0.000) 0.488 3.341 ( 0.000 -4.624 0.000) 4.624 3.377 ( 0.000 1.308 0.000) 1.308 3.473 ( 0.000 -0.765 0.000) 0.765 3.513 ( 0.000 -2.891 0.000) 2.891 3.578 ( 0.000 1.697 0.000) 1.697 3.581 ( 0.000 2.450 0.000) 2.450 3.730 ( 0.000 0.983 0.000) 0.983 3.791 ( 0.000 -2.176 0.000) 2.176 3.821 ( 0.000 -2.432 0.000) 2.432 3.842 ( 0.000 -1.382 0.000) 1.382 3.927 ( 0.000 -0.972 0.000) 0.972 3.957 ( 0.000 -0.685 0.000) 0.685 4.119 ( 0.000 0.200 0.000) 0.200 4.130 ( 0.000 -0.606 0.000) 0.606 4.271 ( 0.000 2.834 0.000) 2.834 4.301 ( 0.000 1.023 0.000) 1.023 4.320 ( 0.000 0.112 0.000) 0.112 4.327 ( 0.000 -0.059 0.000) 0.059 4.367 ( 0.000 1.787 0.000) 1.787 4.381 ( 0.000 1.828 0.000) 1.828 4.456 ( 0.000 0.243 0.000) 0.243 4.456 ( 0.000 -0.476 0.000) 0.476 4.475 ( 0.000 0.373 0.000) 0.373 4.495 ( 0.000 -0.914 0.000) 0.914 4.534 ( 0.000 1.419 0.000) 1.419 4.604 ( 0.000 -0.130 0.000) 0.130 4.663 ( 0.000 0.134 0.000) 0.134 4.713 ( 0.000 -1.478 0.000) 1.478 4.899 ( 0.000 2.832 0.000) 2.832 4.910 ( 0.000 0.398 0.000) 0.398 4.986 ( 0.000 1.854 0.000) 1.854 5.034 ( 0.000 0.188 0.000) 0.188 5.080 ( 0.000 0.287 0.000) 0.287 5.095 ( 0.000 1.537 0.000) 1.537 5.144 ( 0.000 0.959 0.000) 0.959 5.158 ( 0.000 0.421 0.000) 0.421 5.180 ( 0.000 -1.038 0.000) 1.038 5.209 ( 0.000 -1.146 0.000) 1.146 5.281 ( 0.000 -2.278 0.000) 2.278 5.282 ( 0.000 -4.592 0.000) 4.592 5.342 ( 0.000 0.421 0.000) 0.421 5.358 ( 0.000 0.098 0.000) 0.098 5.475 ( 0.000 0.772 0.000) 0.772 5.487 ( 0.000 0.263 0.000) 0.263 5.607 ( 0.000 0.391 0.000) 0.391 5.649 ( 0.000 -0.852 0.000) 0.852 5.729 ( 0.000 -1.120 0.000) 1.120 5.778 ( 0.000 -1.953 0.000) 1.953 8.751 ( 0.000 0.411 0.000) 0.411 8.764 ( 0.000 0.540 0.000) 0.540 8.948 ( 0.000 -0.272 0.000) 0.272 8.956 ( 0.000 0.140 0.000) 0.140 9.010 ( 0.000 2.008 0.000) 2.008 9.011 ( 0.000 1.922 0.000) 1.922 9.104 ( 0.000 1.096 0.000) 1.096 9.160 ( 0.000 0.420 0.000) 0.420 9.168 ( 0.000 -0.905 0.000) 0.905 9.169 ( 0.000 -0.437 0.000) 0.437 9.170 ( 0.000 -0.895 0.000) 0.895 9.209 ( 0.000 -0.594 0.000) 0.594 9.216 ( 0.000 -0.173 0.000) 0.173 9.236 ( 0.000 -1.004 0.000) 1.004 9.302 ( 0.000 0.219 0.000) 0.219 9.346 ( 0.000 -2.113 0.000) 2.113 9.407 ( 0.000 -0.443 0.000) 0.443 9.471 ( 0.000 -2.534 0.000) 2.534 9.508 ( 0.000 0.568 0.000) 0.568 9.569 ( 0.000 -1.018 0.000) 1.018 9.671 ( 0.000 0.538 0.000) 0.538 9.697 ( 0.000 -0.275 0.000) 0.275 9.921 ( 0.000 0.326 0.000) 0.326 9.965 ( 0.000 -0.831 0.000) 0.831 ======================= Grid point 11 (8/40) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 2.943 8.959 2.512) 9.759 0.742 ( 4.866 15.306 4.003) 16.552 0.945 ( 4.023 5.329 0.349) 6.686 1.107 ( -3.521 0.007 -3.386) 4.885 1.139 ( -7.653 8.083 -0.795) 11.160 1.212 ( -3.787 5.842 -1.089) 7.046 1.270 ( -0.011 1.538 2.784) 3.181 1.315 ( 0.090 3.396 1.320) 3.645 1.380 ( 0.394 4.130 -1.039) 4.276 1.402 ( 0.414 1.046 1.130) 1.595 1.447 ( -1.303 1.465 0.923) 2.167 1.492 ( -2.186 -0.476 0.038) 2.238 1.509 ( 1.213 0.918 -1.344) 2.030 1.581 ( -2.032 -5.139 0.054) 5.526 1.586 ( -1.031 -0.136 -0.426) 1.124 1.665 ( -3.729 -1.620 -3.051) 5.083 1.734 ( 3.313 1.089 -1.008) 3.630 1.759 ( -0.780 -4.770 -0.062) 4.834 1.859 ( 1.774 -0.119 0.750) 1.929 1.906 ( 1.441 0.975 0.863) 1.942 1.935 ( -1.379 -0.997 1.874) 2.531 1.998 ( 3.898 0.909 -0.267) 4.012 2.037 ( 1.273 2.491 1.718) 3.283 2.078 ( -0.182 -0.011 -2.301) 2.308 2.174 ( -0.533 -2.227 0.036) 2.290 2.175 ( -0.732 0.015 1.147) 1.361 2.216 ( -0.409 -0.600 -0.274) 0.777 2.264 ( 0.429 -1.226 -0.398) 1.358 2.328 ( -1.531 -1.933 0.141) 2.470 2.361 ( -4.235 -1.057 -0.074) 4.366 2.398 ( -3.526 -2.374 -1.032) 4.374 2.448 ( 0.227 -1.138 -0.109) 1.166 2.497 ( 0.238 2.162 -0.829) 2.327 2.580 ( 0.357 -0.872 1.520) 1.789 2.636 ( -0.564 0.216 -3.514) 3.566 2.726 ( 0.624 1.601 -1.477) 2.265 2.791 ( 0.853 0.058 1.478) 1.707 2.836 ( 0.979 -1.238 0.464) 1.645 2.860 ( 1.195 -0.816 -1.316) 1.956 2.905 ( 1.285 -2.195 0.923) 2.706 2.996 ( 0.388 -1.535 -0.326) 1.616 3.040 ( 1.618 1.108 -1.950) 2.766 3.053 ( 0.800 0.695 0.623) 1.229 3.075 ( 0.197 -0.057 0.496) 0.537 3.115 ( -0.285 -1.791 0.010) 1.814 3.186 ( -1.012 -0.970 0.576) 1.516 3.289 ( -0.549 -2.875 1.765) 3.419 3.319 ( -0.535 -7.016 -0.491) 7.053 3.352 ( 3.016 2.877 3.292) 5.312 3.417 ( 1.371 -1.603 0.216) 2.120 3.456 ( 0.463 3.317 0.895) 3.466 3.532 ( -0.629 1.022 -1.082) 1.616 3.547 ( 0.429 0.724 -0.011) 0.842 3.586 ( -0.721 1.761 0.418) 1.948 3.680 ( -4.576 0.421 -0.335) 4.608 3.789 ( 0.570 -1.063 1.088) 1.624 3.833 ( 0.842 0.440 -1.845) 2.075 3.857 ( -0.203 -2.106 -1.578) 2.639 3.923 ( 0.183 -0.373 -0.050) 0.418 4.011 ( 4.314 -3.471 1.273) 5.681 4.100 ( -1.179 0.841 0.195) 1.461 4.134 ( -0.309 -1.020 -0.631) 1.239 4.277 ( 0.562 2.532 0.013) 2.594 4.299 ( -0.335 0.878 0.102) 0.946 4.322 ( -0.102 0.361 0.603) 0.710 4.330 ( 0.486 0.236 -0.121) 0.553 4.372 ( 0.499 0.951 -0.707) 1.286 4.393 ( 0.651 1.974 0.367) 2.111 4.447 ( -0.535 0.039 0.627) 0.825 4.466 ( 0.455 -0.348 -0.006) 0.573 4.479 ( 1.494 -0.257 -0.854) 1.740 4.491 ( -0.054 -0.777 0.200) 0.804 4.521 ( -0.829 1.421 -0.162) 1.653 4.601 ( -0.250 0.256 -0.246) 0.434 4.663 ( -0.155 -0.068 -0.411) 0.444 4.702 ( -0.746 -1.963 -0.567) 2.175 4.904 ( 0.461 2.635 0.292) 2.691 4.928 ( 0.830 0.800 -0.304) 1.192 4.992 ( 0.594 1.705 0.857) 1.999 5.037 ( 0.358 0.534 -0.247) 0.689 5.070 ( -0.569 0.168 0.865) 1.049 5.094 ( -0.344 1.317 0.226) 1.380 5.119 ( -1.868 0.308 -0.677) 2.011 5.164 ( -0.119 -0.223 0.118) 0.279 5.173 ( -0.607 -0.771 0.321) 1.033 5.209 ( -0.590 -1.322 0.429) 1.509 5.216 ( -1.173 -0.053 -2.044) 2.357 5.295 ( -1.745 -1.394 -0.952) 2.428 5.330 ( 0.616 -0.338 0.580) 0.911 5.377 ( 0.961 -1.133 -0.856) 1.715 5.492 ( 1.207 0.203 1.009) 1.586 5.525 ( 2.023 -1.237 1.404) 2.756 5.579 ( -1.509 1.602 -0.762) 2.329 5.644 ( -0.395 -0.865 -0.255) 0.984 5.730 ( 0.117 -0.994 -0.007) 1.000 5.801 ( 1.099 -3.350 0.718) 3.599 8.744 ( -0.331 0.910 -0.091) 0.972 8.770 ( 0.146 0.462 0.538) 0.724 8.944 ( -0.162 0.186 -0.135) 0.281 8.954 ( -0.422 -0.026 0.121) 0.440 8.991 ( 0.457 1.323 -0.265) 1.424 9.036 ( -0.041 0.963 0.233) 0.992 9.114 ( 1.182 0.836 0.025) 1.448 9.147 ( -0.374 -0.016 -0.952) 1.023 9.165 ( -0.375 -0.447 0.021) 0.584 9.169 ( 0.048 -0.004 0.297) 0.301 9.177 ( 0.238 -0.221 0.223) 0.394 9.207 ( -0.706 0.155 0.004) 0.723 9.219 ( 0.669 -0.782 -0.197) 1.047 9.235 ( 0.010 -0.796 -0.432) 0.906 9.294 ( -0.891 0.521 -0.246) 1.061 9.341 ( -0.352 -1.540 0.519) 1.663 9.406 ( -0.117 -0.648 0.675) 0.944 9.487 ( 1.278 -2.823 -0.049) 3.099 9.509 ( 0.235 -0.281 -0.439) 0.571 9.555 ( -0.998 -0.942 -0.326) 1.410 9.674 ( 0.131 0.441 0.166) 0.489 9.697 ( 0.015 -0.226 0.016) 0.227 9.928 ( 0.312 0.337 0.444) 0.639 9.965 ( -0.001 -0.776 0.053) 0.778 ======================= Grid point 12 (9/40) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 1.629 0.000) 1.629 0.866 ( -0.000 12.023 -0.000) 12.023 0.938 ( 0.000 11.064 0.000) 11.064 0.974 ( 0.000 2.351 0.000) 2.351 1.079 ( -0.000 2.860 -0.000) 2.860 1.172 ( 0.000 4.262 -0.000) 4.262 1.318 ( 0.000 -1.539 0.000) 1.539 1.331 ( 0.000 -2.194 -0.000) 2.194 1.395 ( -0.000 3.516 0.000) 3.516 1.396 ( 0.000 1.172 -0.000) 1.172 1.428 ( 0.000 3.361 0.000) 3.361 1.466 ( 0.000 2.726 0.000) 2.726 1.517 ( 0.000 -1.184 0.000) 1.184 1.540 ( 0.000 -3.767 0.000) 3.767 1.580 ( 0.000 0.740 -0.000) 0.740 1.595 ( 0.000 3.272 -0.000) 3.272 1.732 ( 0.000 -2.915 -0.000) 2.915 1.787 ( 0.000 1.125 0.000) 1.125 1.892 ( 0.000 1.048 -0.000) 1.048 1.896 ( -0.000 -0.960 0.000) 0.960 1.934 ( 0.000 0.143 0.000) 0.143 2.058 ( 0.000 -0.661 0.000) 0.661 2.061 ( 0.000 1.387 0.000) 1.387 2.063 ( 0.000 2.286 -0.000) 2.286 2.185 ( -0.000 -0.543 -0.000) 0.543 2.185 ( 0.000 -0.442 0.000) 0.442 2.211 ( -0.000 0.302 0.000) 0.302 2.212 ( 0.000 -1.426 -0.000) 1.426 2.318 ( -0.000 -1.796 0.000) 1.796 2.329 ( 0.000 -0.499 -0.000) 0.499 2.348 ( 0.000 -4.812 0.000) 4.812 2.455 ( 0.000 -2.524 -0.000) 2.524 2.500 ( 0.000 3.174 0.000) 3.174 2.582 ( 0.000 0.804 0.000) 0.804 2.605 ( 0.000 -3.728 0.000) 3.728 2.723 ( 0.000 3.837 0.000) 3.837 2.804 ( 0.000 1.967 0.000) 1.967 2.855 ( 0.000 -2.266 0.000) 2.266 2.879 ( 0.000 -0.492 -0.000) 0.492 2.926 ( 0.000 -3.133 0.000) 3.133 3.017 ( 0.000 -1.711 0.000) 1.711 3.024 ( -0.000 1.525 -0.000) 1.525 3.071 ( 0.000 0.176 0.000) 0.176 3.099 ( 0.000 0.045 0.000) 0.045 3.106 ( 0.000 0.328 -0.000) 0.328 3.178 ( 0.000 -4.311 0.000) 4.311 3.294 ( -0.000 -7.690 -0.000) 7.690 3.302 ( 0.000 -5.308 0.000) 5.308 3.408 ( 0.000 0.277 -0.000) 0.277 3.419 ( -0.000 -1.036 0.000) 1.036 3.482 ( -0.000 3.336 -0.000) 3.336 3.520 ( 0.000 1.632 0.000) 1.632 3.540 ( 0.000 6.284 0.000) 6.284 3.581 ( 0.000 1.392 0.000) 1.392 3.623 ( 0.000 1.856 0.000) 1.856 3.813 ( 0.000 2.011 -0.000) 2.011 3.826 ( -0.000 -3.399 0.000) 3.399 3.830 ( 0.000 -0.037 -0.000) 0.037 3.932 ( 0.000 -0.229 0.000) 0.229 4.065 ( 0.000 -1.944 0.000) 1.944 4.095 ( 0.000 -1.795 -0.000) 1.795 4.115 ( -0.000 -0.245 -0.000) 0.245 4.286 ( 0.000 2.272 0.000) 2.272 4.293 ( 0.000 0.704 -0.000) 0.704 4.324 ( -0.000 0.371 0.000) 0.371 4.336 ( 0.000 0.459 0.000) 0.459 4.372 ( 0.000 0.508 0.000) 0.508 4.401 ( 0.000 1.881 0.000) 1.881 4.449 ( 0.000 0.092 0.000) 0.092 4.472 ( 0.000 -0.599 -0.000) 0.599 4.499 ( -0.000 -0.356 0.000) 0.356 4.500 ( 0.000 -2.608 -0.000) 2.608 4.510 ( -0.000 1.643 0.000) 1.643 4.597 ( 0.000 0.405 0.000) 0.405 4.652 ( 0.000 -0.311 0.000) 0.311 4.690 ( 0.000 -2.474 0.000) 2.474 4.916 ( 0.000 2.767 0.000) 2.767 4.924 ( 0.000 1.420 0.000) 1.420 5.003 ( 0.000 0.793 0.000) 0.793 5.059 ( -0.000 2.644 0.000) 2.644 5.076 ( 0.000 1.052 -0.000) 1.052 5.078 ( 0.000 0.734 0.000) 0.734 5.087 ( 0.000 -2.636 0.000) 2.636 5.148 ( 0.000 0.781 0.000) 0.781 5.179 ( 0.000 -0.869 0.000) 0.869 5.199 ( 0.000 1.494 0.000) 1.494 5.203 ( 0.000 -1.090 0.000) 1.090 5.268 ( 0.000 -0.718 -0.000) 0.718 5.342 ( 0.000 -0.383 0.000) 0.383 5.383 ( 0.000 -1.655 0.000) 1.655 5.510 ( 0.000 0.055 0.000) 0.055 5.553 ( 0.000 -1.629 -0.000) 1.629 5.562 ( 0.000 1.122 0.000) 1.122 5.636 ( 0.000 -0.706 0.000) 0.706 5.732 ( 0.000 -0.876 0.000) 0.876 5.814 ( 0.000 -3.823 0.000) 3.823 8.741 ( 0.000 1.164 0.000) 1.164 8.773 ( 0.000 0.529 0.000) 0.529 8.942 ( 0.000 0.297 0.000) 0.297 8.949 ( 0.000 0.098 -0.000) 0.098 9.008 ( 0.000 0.745 0.000) 0.745 9.022 ( 0.000 -0.125 0.000) 0.125 9.135 ( 0.000 -0.210 0.000) 0.210 9.143 ( 0.000 0.076 -0.000) 0.076 9.153 ( -0.000 0.922 0.000) 0.922 9.172 ( 0.000 0.488 -0.000) 0.488 9.181 ( 0.000 -0.031 0.000) 0.031 9.197 ( 0.000 0.378 0.000) 0.378 9.228 ( 0.000 -1.110 0.000) 1.110 9.233 ( -0.000 -0.631 -0.000) 0.631 9.278 ( 0.000 1.098 -0.000) 1.098 9.340 ( 0.000 -1.026 0.000) 1.026 9.409 ( 0.000 -1.069 0.000) 1.069 9.505 ( 0.000 -2.735 0.000) 2.735 9.511 ( 0.000 -1.781 0.000) 1.781 9.539 ( 0.000 -0.446 -0.000) 0.446 9.676 ( 0.000 0.387 0.000) 0.387 9.698 ( 0.000 -0.181 0.000) 0.181 9.932 ( 0.000 0.458 0.000) 0.458 9.966 ( 0.000 -0.723 0.000) 0.723 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 11.434 0.000) 11.434 0.960 ( 0.000 0.717 0.000) 0.717 1.037 ( 0.000 16.805 0.000) 16.805 1.152 ( 0.000 -2.632 0.000) 2.632 1.180 ( 0.000 -1.887 0.000) 1.887 1.321 ( 0.000 1.228 0.000) 1.228 1.330 ( 0.000 -12.100 0.000) 12.100 1.363 ( 0.000 4.450 0.000) 4.450 1.386 ( 0.000 -4.941 0.000) 4.941 1.414 ( 0.000 3.830 0.000) 3.830 1.418 ( 0.000 -2.467 0.000) 2.467 1.477 ( 0.000 0.721 0.000) 0.721 1.548 ( 0.000 4.799 0.000) 4.799 1.615 ( 0.000 1.654 0.000) 1.654 1.649 ( 0.000 -4.576 0.000) 4.576 1.654 ( 0.000 -2.777 0.000) 2.777 1.733 ( 0.000 7.979 0.000) 7.979 1.735 ( 0.000 3.325 0.000) 3.325 1.805 ( 0.000 -1.666 0.000) 1.666 1.840 ( 0.000 -0.609 0.000) 0.609 1.971 ( 0.000 -2.015 0.000) 2.015 1.976 ( 0.000 -0.863 0.000) 0.863 2.037 ( 0.000 3.822 0.000) 3.822 2.111 ( 0.000 -3.741 0.000) 3.741 2.136 ( 0.000 3.123 0.000) 3.123 2.181 ( 0.000 -1.287 0.000) 1.287 2.200 ( 0.000 -0.424 0.000) 0.424 2.217 ( 0.000 -1.398 0.000) 1.398 2.315 ( 0.000 0.315 0.000) 0.315 2.356 ( 0.000 -3.007 0.000) 3.007 2.451 ( 0.000 0.410 0.000) 0.410 2.463 ( 0.000 -0.615 0.000) 0.615 2.530 ( 0.000 1.905 0.000) 1.905 2.557 ( 0.000 -0.981 0.000) 0.981 2.689 ( 0.000 2.476 0.000) 2.476 2.711 ( 0.000 1.610 0.000) 1.610 2.744 ( 0.000 -1.753 0.000) 1.753 2.785 ( 0.000 -3.543 0.000) 3.543 2.872 ( 0.000 1.902 0.000) 1.902 2.887 ( 0.000 -0.759 0.000) 0.759 2.959 ( 0.000 1.313 0.000) 1.313 3.038 ( 0.000 -1.995 0.000) 1.995 3.056 ( 0.000 0.077 0.000) 0.077 3.077 ( 0.000 -3.776 0.000) 3.776 3.099 ( 0.000 2.311 0.000) 2.311 3.159 ( 0.000 -5.580 0.000) 5.580 3.218 ( 0.000 1.922 0.000) 1.922 3.255 ( 0.000 -1.365 0.000) 1.365 3.355 ( 0.000 1.295 0.000) 1.295 3.377 ( 0.000 -1.031 0.000) 1.031 3.477 ( 0.000 -0.309 0.000) 0.309 3.477 ( 0.000 0.129 0.000) 0.129 3.636 ( 0.000 2.797 0.000) 2.797 3.638 ( 0.000 2.907 0.000) 2.907 3.733 ( 0.000 -0.855 0.000) 0.855 3.743 ( 0.000 -2.575 0.000) 2.575 3.795 ( 0.000 -0.055 0.000) 0.055 3.810 ( 0.000 -1.506 0.000) 1.506 3.919 ( 0.000 0.290 0.000) 0.290 3.935 ( 0.000 -1.259 0.000) 1.259 4.124 ( 0.000 0.219 0.000) 0.219 4.126 ( 0.000 0.002 0.000) 0.002 4.310 ( 0.000 1.009 0.000) 1.009 4.314 ( 0.000 0.311 0.000) 0.311 4.323 ( 0.000 0.122 0.000) 0.122 4.325 ( 0.000 -0.094 0.000) 0.094 4.404 ( 0.000 1.895 0.000) 1.895 4.417 ( 0.000 1.289 0.000) 1.289 4.447 ( 0.000 -0.703 0.000) 0.703 4.449 ( 0.000 -0.363 0.000) 0.363 4.475 ( 0.000 -0.228 0.000) 0.228 4.479 ( 0.000 -0.717 0.000) 0.717 4.564 ( 0.000 1.704 0.000) 1.704 4.593 ( 0.000 -1.108 0.000) 1.108 4.669 ( 0.000 0.586 0.000) 0.586 4.687 ( 0.000 -1.230 0.000) 1.230 4.926 ( 0.000 0.972 0.000) 0.972 4.933 ( 0.000 0.582 0.000) 0.582 5.025 ( 0.000 1.909 0.000) 1.909 5.038 ( 0.000 0.164 0.000) 0.164 5.081 ( 0.000 0.259 0.000) 0.259 5.107 ( 0.000 -1.277 0.000) 1.277 5.151 ( 0.000 0.016 0.000) 0.016 5.162 ( 0.000 -0.742 0.000) 0.742 5.163 ( 0.000 1.046 0.000) 1.046 5.188 ( 0.000 -1.314 0.000) 1.314 5.233 ( 0.000 -0.411 0.000) 0.411 5.245 ( 0.000 -1.361 0.000) 1.361 5.353 ( 0.000 0.530 0.000) 0.530 5.359 ( 0.000 -0.067 0.000) 0.067 5.486 ( 0.000 0.396 0.000) 0.396 5.489 ( 0.000 -0.001 0.000) 0.001 5.616 ( 0.000 0.650 0.000) 0.650 5.632 ( 0.000 -0.920 0.000) 0.920 5.720 ( 0.000 0.279 0.000) 0.279 5.740 ( 0.000 -1.737 0.000) 1.737 8.760 ( 0.000 0.476 0.000) 0.476 8.767 ( 0.000 -0.195 0.000) 0.195 8.948 ( 0.000 0.301 0.000) 0.301 8.955 ( 0.000 -0.257 0.000) 0.257 9.047 ( 0.000 1.459 0.000) 1.459 9.048 ( 0.000 1.462 0.000) 1.462 9.127 ( 0.000 1.108 0.000) 1.108 9.147 ( 0.000 -1.257 0.000) 1.257 9.148 ( 0.000 -0.551 0.000) 0.551 9.156 ( 0.000 -0.856 0.000) 0.856 9.176 ( 0.000 0.827 0.000) 0.827 9.193 ( 0.000 -0.987 0.000) 0.987 9.215 ( 0.000 0.092 0.000) 0.092 9.221 ( 0.000 -0.562 0.000) 0.562 9.305 ( 0.000 0.179 0.000) 0.179 9.314 ( 0.000 -1.017 0.000) 1.017 9.403 ( 0.000 0.201 0.000) 0.201 9.422 ( 0.000 -1.922 0.000) 1.922 9.528 ( 0.000 1.186 0.000) 1.186 9.550 ( 0.000 -1.079 0.000) 1.079 9.681 ( 0.000 0.514 0.000) 0.514 9.690 ( 0.000 -0.430 0.000) 0.430 9.931 ( 0.000 0.740 0.000) 0.740 9.947 ( 0.000 -0.962 0.000) 0.962 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -3.402 8.745 1.706) 9.537 0.928 ( -4.105 -4.169 3.539) 6.838 1.048 ( 1.218 12.031 1.043) 12.137 1.131 ( 0.814 5.171 -1.712) 5.507 1.219 ( 0.534 -4.227 2.387) 4.883 1.279 ( -3.211 3.536 -1.115) 4.905 1.314 ( -0.562 0.185 0.999) 1.161 1.359 ( -0.492 1.395 -0.770) 1.668 1.391 ( -1.747 0.692 -1.471) 2.386 1.405 ( -1.705 -3.199 0.783) 3.708 1.412 ( 0.270 -3.577 0.740) 3.663 1.481 ( -2.994 -3.942 -2.181) 5.410 1.507 ( 0.882 3.552 -2.173) 4.257 1.557 ( -2.744 0.665 -2.370) 3.686 1.606 ( -0.806 0.652 0.470) 1.138 1.623 ( -1.003 -2.396 -1.434) 2.967 1.732 ( -0.683 2.724 -0.635) 2.879 1.765 ( 1.558 0.709 1.459) 2.249 1.861 ( 2.809 1.354 1.786) 3.593 1.905 ( 1.976 -1.820 0.693) 2.774 1.945 ( 1.242 2.753 -0.680) 3.096 2.008 ( -0.062 -1.887 -0.078) 1.890 2.041 ( 2.818 1.153 -1.262) 3.296 2.099 ( -0.188 -3.558 -1.917) 4.045 2.149 ( 0.987 3.658 1.711) 4.157 2.178 ( -0.375 0.414 0.926) 1.082 2.200 ( -0.199 -0.977 -0.327) 1.050 2.225 ( -0.111 -2.288 2.207) 3.181 2.316 ( -0.375 0.736 0.609) 1.026 2.352 ( -0.544 -1.058 -0.905) 1.495 2.384 ( -5.264 0.828 0.149) 5.331 2.417 ( -2.775 -1.438 -1.113) 3.318 2.533 ( 0.298 1.358 -0.683) 1.549 2.560 ( 0.334 -1.240 -0.529) 1.388 2.667 ( -1.477 3.121 -1.372) 3.715 2.741 ( 0.755 -3.951 1.136) 4.180 2.772 ( 2.759 2.699 0.933) 3.971 2.824 ( 2.429 -1.956 0.473) 3.154 2.865 ( 0.007 1.431 0.864) 1.672 2.891 ( -0.538 0.134 0.813) 0.984 2.965 ( 1.189 0.285 -0.827) 1.477 3.034 ( 0.547 -3.981 -1.814) 4.409 3.061 ( 2.296 1.184 -2.710) 3.744 3.075 ( -0.119 0.763 -0.701) 1.043 3.105 ( 0.621 -0.172 1.193) 1.356 3.141 ( -0.733 -5.584 1.842) 5.926 3.200 ( -2.335 1.301 0.391) 2.702 3.249 ( -2.832 -2.832 0.461) 4.032 3.385 ( 1.428 0.648 1.803) 2.390 3.394 ( 1.022 -0.690 0.292) 1.267 3.509 ( 2.255 2.016 0.526) 3.070 3.535 ( 2.236 -0.732 0.349) 2.378 3.581 ( -0.663 3.494 1.048) 3.708 3.635 ( -0.742 -0.121 0.245) 0.791 3.682 ( -2.370 1.325 -1.908) 3.318 3.739 ( 0.032 -3.414 -1.373) 3.679 3.829 ( 1.347 0.056 -0.505) 1.440 3.842 ( 1.424 -0.451 0.621) 1.618 3.925 ( 0.613 0.615 0.297) 0.918 3.951 ( 1.567 -2.338 0.434) 2.848 4.114 ( -0.777 0.594 0.065) 0.980 4.123 ( -0.636 -0.379 -0.265) 0.786 4.308 ( -0.054 0.769 0.069) 0.774 4.311 ( -0.295 0.341 0.021) 0.451 4.327 ( 0.235 0.266 0.278) 0.451 4.332 ( 0.546 -0.148 0.004) 0.565 4.402 ( -0.025 2.043 0.159) 2.049 4.425 ( 0.416 0.745 0.121) 0.862 4.442 ( -0.247 -0.146 0.177) 0.338 4.455 ( 0.379 -0.833 -0.185) 0.934 4.473 ( 0.316 -0.276 -0.438) 0.607 4.476 ( -0.244 -0.706 0.083) 0.751 4.557 ( -0.339 2.172 -0.246) 2.212 4.593 ( 0.162 -1.233 -0.213) 1.262 4.663 ( -0.527 0.114 -0.855) 1.011 4.672 ( -1.014 -1.015 -1.008) 1.753 4.938 ( 0.685 0.951 -0.019) 1.172 4.944 ( 0.861 0.415 -0.203) 0.977 5.022 ( -0.333 1.254 0.959) 1.613 5.040 ( 0.103 -0.574 0.486) 0.759 5.078 ( 0.272 1.476 0.398) 1.553 5.109 ( -0.365 -0.834 0.072) 0.914 5.130 ( -1.317 1.268 -0.232) 1.842 5.153 ( -0.443 -1.170 -0.065) 1.253 5.166 ( 0.010 0.697 0.063) 0.700 5.186 ( -0.178 -1.113 0.203) 1.145 5.228 ( 0.379 1.079 -1.115) 1.597 5.258 ( 0.324 -2.034 -0.567) 2.136 5.337 ( -0.706 0.884 -0.130) 1.139 5.357 ( -0.384 -1.095 -0.267) 1.190 5.498 ( 0.818 0.407 0.916) 1.294 5.508 ( 0.805 -0.633 1.162) 1.549 5.605 ( -0.651 1.183 -0.531) 1.451 5.626 ( -0.343 -1.019 -0.376) 1.139 5.723 ( 0.213 0.371 0.042) 0.430 5.747 ( 0.406 -2.175 0.218) 2.224 8.760 ( 0.021 0.743 0.155) 0.759 8.771 ( 0.190 -0.318 0.347) 0.507 8.949 ( 0.074 0.318 -0.086) 0.337 8.954 ( -0.100 -0.116 0.031) 0.157 9.020 ( -0.910 1.570 -0.389) 1.856 9.042 ( -1.227 -0.502 -0.269) 1.353 9.132 ( 0.425 0.927 -0.062) 1.022 9.144 ( -0.109 -0.204 -0.371) 0.437 9.157 ( 0.719 -0.088 -0.098) 0.731 9.167 ( 0.851 -0.712 -0.307) 1.151 9.181 ( 0.336 0.874 0.445) 1.037 9.200 ( 0.513 -1.042 0.082) 1.164 9.212 ( -0.339 0.355 0.173) 0.520 9.222 ( -0.017 -0.622 0.041) 0.624 9.302 ( -0.466 0.364 0.495) 0.771 9.314 ( -0.104 -1.069 0.471) 1.172 9.404 ( 0.103 0.546 0.098) 0.565 9.431 ( 0.706 -2.317 -0.131) 2.426 9.519 ( -0.534 0.867 -0.582) 1.173 9.537 ( -0.804 -0.995 -0.549) 1.392 9.683 ( 0.080 0.471 0.107) 0.489 9.691 ( 0.055 -0.401 0.079) 0.412 9.936 ( 0.284 0.582 0.332) 0.728 9.950 ( 0.112 -0.814 0.166) 0.838 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 5.167 -0.000) 5.167 0.880 ( 0.000 -6.953 0.000) 6.953 1.106 ( 0.000 12.030 0.000) 12.030 1.145 ( -0.000 9.084 -0.000) 9.084 1.189 ( 0.000 3.877 0.000) 3.877 1.251 ( -0.000 1.661 -0.000) 1.661 1.310 ( 0.000 1.041 0.000) 1.041 1.329 ( 0.000 -6.901 -0.000) 6.901 1.334 ( 0.000 3.253 0.000) 3.253 1.378 ( 0.000 -3.260 0.000) 3.260 1.432 ( -0.000 -5.398 -0.000) 5.398 1.442 ( 0.000 -4.319 0.000) 4.319 1.512 ( 0.000 3.145 0.000) 3.145 1.543 ( 0.000 1.740 0.000) 1.740 1.597 ( 0.000 0.594 -0.000) 0.594 1.611 ( 0.000 -2.863 0.000) 2.863 1.711 ( 0.000 3.752 -0.000) 3.752 1.781 ( 0.000 -2.563 0.000) 2.563 1.904 ( 0.000 1.379 -0.000) 1.379 1.914 ( -0.000 0.583 0.000) 0.583 1.968 ( 0.000 2.543 -0.000) 2.543 2.017 ( 0.000 -2.613 0.000) 2.613 2.078 ( -0.000 0.977 -0.000) 0.977 2.102 ( 0.000 -0.322 -0.000) 0.322 2.165 ( -0.000 0.924 0.000) 0.924 2.181 ( -0.000 -0.788 0.000) 0.788 2.203 ( 0.000 0.632 0.000) 0.632 2.219 ( -0.000 -2.210 -0.000) 2.210 2.292 ( 0.000 2.509 0.000) 2.509 2.317 ( 0.000 1.942 -0.000) 1.942 2.357 ( 0.000 0.081 -0.000) 0.081 2.378 ( 0.000 -5.175 0.000) 5.175 2.531 ( 0.000 1.195 0.000) 1.195 2.561 ( 0.000 -1.409 0.000) 1.409 2.643 ( 0.000 5.225 -0.000) 5.225 2.759 ( 0.000 -6.217 0.000) 6.217 2.796 ( 0.000 3.470 0.000) 3.470 2.838 ( 0.000 0.201 0.000) 0.201 2.882 ( 0.000 -0.098 -0.000) 0.098 2.906 ( -0.000 0.548 0.000) 0.548 2.977 ( 0.000 -0.616 -0.000) 0.616 3.033 ( 0.000 -2.820 0.000) 2.820 3.077 ( 0.000 1.222 0.000) 1.222 3.102 ( 0.000 -0.952 -0.000) 0.952 3.116 ( 0.000 2.146 -0.000) 2.146 3.142 ( 0.000 0.304 0.000) 0.304 3.169 ( 0.000 -3.560 0.000) 3.560 3.191 ( -0.000 -5.448 -0.000) 5.448 3.400 ( 0.000 -0.543 -0.000) 0.543 3.402 ( -0.000 -0.543 0.000) 0.543 3.528 ( -0.000 1.436 -0.000) 1.436 3.539 ( 0.000 0.236 0.000) 0.236 3.617 ( 0.000 2.137 0.000) 2.137 3.639 ( 0.000 2.810 -0.000) 2.810 3.649 ( 0.000 1.496 0.000) 1.496 3.731 ( 0.000 -4.870 0.000) 4.870 3.837 ( 0.000 1.385 0.000) 1.385 3.854 ( 0.000 0.638 -0.000) 0.638 3.937 ( 0.000 0.726 0.000) 0.726 3.980 ( 0.000 -4.230 0.000) 4.230 4.101 ( 0.000 0.570 -0.000) 0.570 4.109 ( -0.000 -0.320 -0.000) 0.320 4.307 ( 0.000 0.560 0.000) 0.560 4.309 ( 0.000 0.374 0.000) 0.374 4.331 ( -0.000 0.396 0.000) 0.396 4.339 ( 0.000 -0.335 0.000) 0.335 4.402 ( 0.000 2.376 0.000) 2.376 4.430 ( 0.000 0.684 0.000) 0.684 4.444 ( 0.000 -0.445 0.000) 0.445 4.456 ( 0.000 -1.063 -0.000) 1.063 4.472 ( 0.000 -0.334 -0.000) 0.334 4.481 ( 0.000 -1.193 0.000) 1.193 4.553 ( 0.000 2.626 0.000) 2.626 4.595 ( 0.000 -1.198 -0.000) 1.198 4.648 ( 0.000 -0.136 -0.000) 0.136 4.652 ( 0.000 -1.024 0.000) 1.024 4.946 ( 0.000 0.752 0.000) 0.752 4.949 ( -0.000 0.575 -0.000) 0.575 5.023 ( 0.000 1.352 0.000) 1.352 5.049 ( 0.000 -1.459 -0.000) 1.459 5.096 ( 0.000 0.961 0.000) 0.961 5.097 ( -0.000 0.878 -0.000) 0.878 5.110 ( 0.000 2.328 0.000) 2.328 5.150 ( 0.000 -1.960 0.000) 1.960 5.165 ( 0.000 0.943 0.000) 0.943 5.185 ( 0.000 -0.991 0.000) 0.991 5.229 ( -0.000 1.430 0.000) 1.430 5.251 ( 0.000 -0.976 -0.000) 0.976 5.334 ( 0.000 -0.120 0.000) 0.120 5.349 ( 0.000 -1.600 0.000) 1.600 5.512 ( 0.000 0.204 0.000) 0.204 5.522 ( 0.000 -0.927 -0.000) 0.927 5.595 ( 0.000 1.541 -0.000) 1.541 5.620 ( 0.000 -1.059 0.000) 1.059 5.725 ( 0.000 0.409 0.000) 0.409 5.753 ( 0.000 -2.433 -0.000) 2.433 8.761 ( 0.000 0.956 0.000) 0.956 8.775 ( 0.000 -0.367 -0.000) 0.367 8.950 ( -0.000 0.373 0.000) 0.373 8.952 ( 0.000 0.148 -0.000) 0.148 9.017 ( 0.000 0.135 0.000) 0.135 9.018 ( -0.000 -0.166 0.000) 0.166 9.135 ( 0.000 0.267 0.000) 0.267 9.142 ( 0.000 -0.291 -0.000) 0.291 9.166 ( -0.000 0.573 0.000) 0.573 9.176 ( 0.000 -0.461 -0.000) 0.461 9.190 ( -0.000 1.035 0.000) 1.035 9.206 ( 0.000 0.387 0.000) 0.387 9.208 ( 0.000 -0.691 -0.000) 0.691 9.220 ( -0.000 -0.748 -0.000) 0.748 9.297 ( 0.000 0.904 0.000) 0.904 9.316 ( 0.000 -1.194 -0.000) 1.194 9.406 ( 0.000 0.782 0.000) 0.782 9.440 ( 0.000 -2.711 0.000) 2.711 9.510 ( 0.000 0.486 0.000) 0.486 9.524 ( 0.000 -0.924 -0.000) 0.924 9.684 ( 0.000 0.455 0.000) 0.455 9.692 ( 0.000 -0.375 -0.000) 0.375 9.941 ( 0.000 0.473 0.000) 0.473 9.952 ( 0.000 -0.679 0.000) 0.679 ======================= Grid point 35 (13/40) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -6.677 0.000 15.942) 17.284 0.414 ( -3.195 0.000 17.782) 18.067 0.697 ( 2.393 0.000 29.557) 29.653 0.945 ( 2.385 0.000 -6.175) 6.620 1.042 ( 0.644 0.000 -7.049) 7.078 1.136 ( -4.317 0.000 -1.275) 4.501 1.192 ( -4.127 0.000 -2.059) 4.612 1.251 ( 1.199 0.000 0.144) 1.208 1.279 ( 3.762 0.000 -2.347) 4.434 1.304 ( 7.344 0.000 -5.506) 9.179 1.380 ( -1.318 0.000 2.077) 2.460 1.402 ( -0.624 0.000 -0.012) 0.624 1.517 ( 4.356 0.000 -1.464) 4.595 1.660 ( 1.635 0.000 -3.608) 3.961 1.687 ( -3.432 0.000 -0.445) 3.460 1.736 ( -1.091 0.000 -1.430) 1.799 1.816 ( -1.743 0.000 2.651) 3.172 1.833 ( -2.282 0.000 -0.995) 2.489 1.862 ( -0.756 0.000 4.601) 4.663 1.895 ( 0.621 0.000 -3.528) 3.582 1.938 ( -0.789 0.000 3.365) 3.457 1.972 ( -0.009 0.000 2.585) 2.585 2.027 ( 1.534 0.000 0.454) 1.600 2.065 ( 1.551 0.000 -4.223) 4.499 2.176 ( -2.150 0.000 -2.019) 2.949 2.202 ( 2.337 0.000 -5.364) 5.851 2.215 ( 0.586 0.000 0.057) 0.588 2.270 ( 1.876 0.000 -2.473) 3.104 2.289 ( 1.679 0.000 3.488) 3.871 2.345 ( -2.203 0.000 -6.662) 7.017 2.458 ( 0.971 0.000 -4.556) 4.659 2.475 ( -2.377 0.000 -2.245) 3.269 2.564 ( 6.201 0.000 3.442) 7.092 2.616 ( -0.673 0.000 -0.818) 1.060 2.646 ( -0.641 0.000 4.420) 4.466 2.760 ( -5.611 0.000 1.231) 5.744 2.791 ( 0.004 0.000 -1.895) 1.895 2.843 ( -2.233 0.000 1.528) 2.706 2.927 ( 0.637 0.000 -2.636) 2.712 2.937 ( 0.435 0.000 -2.153) 2.196 2.976 ( 3.353 0.000 3.789) 5.060 3.050 ( -0.271 0.000 4.009) 4.018 3.098 ( 1.052 0.000 -1.714) 2.011 3.137 ( -4.098 0.000 5.399) 6.778 3.146 ( 2.207 0.000 -1.243) 2.533 3.196 ( -3.436 0.000 3.398) 4.832 3.291 ( 2.120 0.000 -0.167) 2.127 3.330 ( -7.373 0.000 0.840) 7.421 3.343 ( 2.347 0.000 1.641) 2.864 3.395 ( 0.037 0.000 -1.578) 1.579 3.442 ( 0.489 0.000 1.263) 1.355 3.495 ( -0.393 0.000 -2.051) 2.089 3.573 ( -1.781 0.000 -4.277) 4.633 3.638 ( -0.639 0.000 -3.482) 3.540 3.759 ( 0.695 0.000 1.625) 1.768 3.785 ( -0.104 0.000 0.949) 0.955 3.899 ( -1.798 0.000 1.131) 2.124 3.907 ( -1.301 0.000 0.527) 1.403 3.935 ( -3.465 0.000 -0.123) 3.467 3.935 ( 7.148 0.000 -0.072) 7.148 4.091 ( 0.780 0.000 0.859) 1.160 4.124 ( -0.570 0.000 -0.468) 0.737 4.215 ( -0.357 0.000 0.636) 0.729 4.253 ( 0.436 0.000 -0.406) 0.596 4.312 ( 1.130 0.000 0.374) 1.191 4.328 ( -0.463 0.000 0.102) 0.474 4.343 ( -2.189 0.000 1.277) 2.534 4.369 ( 1.169 0.000 0.364) 1.225 4.435 ( 1.826 0.000 -0.964) 2.065 4.444 ( 0.062 0.000 -1.529) 1.530 4.455 ( -0.434 0.000 2.601) 2.637 4.501 ( -0.515 0.000 -0.023) 0.516 4.530 ( -0.074 0.000 -0.205) 0.218 4.585 ( -0.101 0.000 -0.739) 0.746 4.687 ( -0.260 0.000 1.458) 1.481 4.734 ( 0.540 0.000 -0.956) 1.098 4.831 ( 0.183 0.000 1.179) 1.193 4.904 ( 0.765 0.000 -2.155) 2.287 4.943 ( 0.326 0.000 1.333) 1.372 5.024 ( -0.424 0.000 -0.499) 0.655 5.068 ( 0.293 0.000 0.575) 0.646 5.069 ( 0.449 0.000 0.298) 0.538 5.119 ( 1.878 0.000 2.343) 3.003 5.152 ( -1.568 0.000 0.308) 1.598 5.217 ( 0.868 0.000 -2.370) 2.523 5.228 ( 0.707 0.000 -0.735) 1.020 5.289 ( -5.022 0.000 -2.714) 5.708 5.315 ( -0.531 0.000 -3.568) 3.607 5.379 ( -1.991 0.000 1.865) 2.728 5.423 ( -1.589 0.000 0.412) 1.642 5.468 ( 6.132 0.000 0.425) 6.147 5.489 ( -1.055 0.000 0.403) 1.129 5.556 ( -0.079 0.000 3.622) 3.623 5.676 ( -0.483 0.000 -1.506) 1.582 5.773 ( -0.551 0.000 0.865) 1.025 5.839 ( 4.978 0.000 -1.225) 5.127 8.720 ( -0.302 0.000 0.983) 1.028 8.769 ( 0.716 0.000 -0.722) 1.017 8.945 ( 0.332 0.000 0.344) 0.479 8.951 ( -0.445 0.000 0.204) 0.489 8.965 ( 2.574 0.000 -0.165) 2.580 8.976 ( -0.332 0.000 -0.475) 0.579 9.094 ( 0.109 0.000 0.082) 0.137 9.105 ( -2.859 0.000 -0.239) 2.869 9.181 ( -0.681 0.000 0.641) 0.936 9.188 ( 0.238 0.000 0.093) 0.255 9.190 ( -0.013 0.000 0.023) 0.027 9.200 ( -0.852 0.000 0.455) 0.966 9.219 ( 0.116 0.000 -0.360) 0.379 9.233 ( 0.354 0.000 -0.876) 0.944 9.297 ( -1.421 0.000 0.925) 1.695 9.382 ( 2.168 0.000 -2.402) 3.236 9.471 ( 2.178 0.000 -0.012) 2.178 9.493 ( -3.631 0.000 -0.697) 3.697 9.566 ( -1.902 0.000 1.302) 2.305 9.594 ( 4.092 0.000 0.567) 4.131 9.665 ( -0.006 0.000 0.579) 0.579 9.694 ( -0.029 0.000 -0.456) 0.457 9.927 ( -0.319 0.000 0.859) 0.916 9.973 ( 0.238 0.000 -0.775) 0.811 ======================= Grid point 36 (14/40) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 7.997 0.000 11.536) 14.037 0.563 ( 6.700 0.000 14.008) 15.527 0.898 ( -12.649 0.000 1.037) 12.691 0.935 ( -7.246 0.000 2.356) 7.620 1.049 ( -0.594 0.000 -7.735) 7.757 1.052 ( 10.459 0.000 18.403) 21.167 1.084 ( 6.267 0.000 -10.227) 11.994 1.252 ( -0.515 0.000 -4.518) 4.547 1.332 ( 2.009 0.000 1.105) 2.293 1.349 ( 0.057 0.000 0.004) 0.057 1.384 ( -1.829 0.000 -3.117) 3.614 1.469 ( 6.941 0.000 0.899) 6.999 1.530 ( -1.872 0.000 1.391) 2.332 1.599 ( -1.468 0.000 -7.313) 7.459 1.630 ( -7.373 0.000 -0.103) 7.374 1.665 ( -4.116 0.000 -1.691) 4.450 1.737 ( -3.601 0.000 0.699) 3.668 1.798 ( 1.997 0.000 1.209) 2.335 1.836 ( -3.310 0.000 4.270) 5.402 1.954 ( 1.074 0.000 -0.064) 1.075 1.957 ( 1.628 0.000 1.557) 2.253 2.014 ( 2.924 0.000 2.040) 3.565 2.040 ( -1.417 0.000 -3.411) 3.694 2.069 ( 1.823 0.000 -0.728) 1.963 2.097 ( -5.168 0.000 -1.315) 5.332 2.193 ( 0.595 0.000 -7.352) 7.376 2.218 ( -1.251 0.000 -0.406) 1.316 2.258 ( 0.604 0.000 -4.575) 4.615 2.314 ( 3.347 0.000 -2.498) 4.176 2.330 ( 0.442 0.000 3.214) 3.245 2.411 ( -1.236 0.000 -1.343) 1.825 2.454 ( 0.532 0.000 -3.739) 3.777 2.583 ( -0.397 0.000 -0.560) 0.687 2.611 ( -1.535 0.000 0.901) 1.780 2.638 ( -0.591 0.000 3.838) 3.883 2.786 ( 0.073 0.000 -1.242) 1.244 2.798 ( 1.906 0.000 3.957) 4.392 2.823 ( -0.101 0.000 2.138) 2.140 2.943 ( 1.191 0.000 -1.896) 2.240 2.972 ( 4.804 0.000 -1.933) 5.178 3.032 ( -2.212 0.000 0.166) 2.218 3.066 ( 2.674 0.000 1.792) 3.219 3.082 ( -0.224 0.000 -2.989) 2.997 3.113 ( -0.788 0.000 6.124) 6.174 3.186 ( -1.724 0.000 8.284) 8.462 3.220 ( 4.719 0.000 -2.260) 5.232 3.290 ( 1.585 0.000 1.746) 2.358 3.347 ( 2.174 0.000 0.385) 2.208 3.377 ( 0.424 0.000 -1.867) 1.915 3.436 ( 1.337 0.000 4.206) 4.413 3.446 ( -2.280 0.000 -2.024) 3.048 3.453 ( -3.034 0.000 -3.367) 4.532 3.486 ( 1.505 0.000 1.337) 2.013 3.532 ( -8.786 0.000 0.450) 8.798 3.702 ( -6.348 0.000 -1.765) 6.589 3.729 ( -0.834 0.000 0.584) 1.018 3.872 ( -2.371 0.000 0.309) 2.391 3.904 ( 1.159 0.000 0.810) 1.414 3.905 ( 1.568 0.000 1.645) 2.273 4.087 ( -1.921 0.000 0.201) 1.931 4.105 ( 0.144 0.000 0.111) 0.182 4.119 ( 5.688 0.000 -2.364) 6.159 4.210 ( -0.504 0.000 0.729) 0.886 4.259 ( 0.369 0.000 -0.351) 0.510 4.318 ( -0.436 0.000 0.431) 0.614 4.324 ( 0.177 0.000 -0.439) 0.474 4.347 ( 1.513 0.000 0.048) 1.514 4.384 ( -0.312 0.000 0.612) 0.687 4.438 ( 0.350 0.000 1.210) 1.259 4.454 ( 1.695 0.000 -1.459) 2.236 4.497 ( 0.089 0.000 0.312) 0.325 4.503 ( -0.344 0.000 0.763) 0.837 4.546 ( 4.245 0.000 -0.707) 4.303 4.569 ( -0.763 0.000 -0.921) 1.196 4.682 ( -0.813 0.000 0.947) 1.248 4.736 ( 0.186 0.000 -0.783) 0.805 4.839 ( -0.008 0.000 0.390) 0.390 4.893 ( -0.529 0.000 -2.165) 2.229 4.982 ( 1.813 0.000 2.339) 2.959 5.008 ( -0.587 0.000 -1.108) 1.253 5.070 ( -0.929 0.000 0.943) 1.324 5.072 ( -0.187 0.000 -0.032) 0.190 5.118 ( -0.470 0.000 -2.197) 2.247 5.168 ( 0.326 0.000 1.494) 1.530 5.196 ( -1.075 0.000 -0.482) 1.178 5.215 ( -0.041 0.000 -0.272) 0.275 5.239 ( -0.529 0.000 -1.152) 1.267 5.254 ( -2.777 0.000 -0.596) 2.840 5.377 ( 1.200 0.000 -0.216) 1.219 5.409 ( -0.954 0.000 3.338) 3.472 5.472 ( -0.293 0.000 -0.978) 1.021 5.571 ( -0.766 0.000 3.202) 3.292 5.571 ( 4.078 0.000 -1.538) 4.359 5.657 ( -0.542 0.000 -1.576) 1.667 5.768 ( -0.404 0.000 0.751) 0.853 5.890 ( 1.490 0.000 -3.526) 3.827 8.719 ( -0.378 0.000 0.894) 0.971 8.760 ( -0.585 0.000 -0.402) 0.710 8.945 ( -0.222 0.000 -0.152) 0.269 8.946 ( -0.279 0.000 0.011) 0.279 8.992 ( 1.808 0.000 -0.288) 1.831 9.002 ( 0.184 0.000 0.130) 0.226 9.100 ( 2.103 0.000 -0.458) 2.152 9.105 ( 0.938 0.000 0.606) 1.117 9.174 ( -0.228 0.000 0.315) 0.389 9.182 ( -1.098 0.000 -0.087) 1.102 9.192 ( -0.251 0.000 0.298) 0.389 9.200 ( -1.528 0.000 -0.007) 1.528 9.203 ( 0.790 0.000 -0.222) 0.821 9.241 ( 0.657 0.000 -0.698) 0.958 9.270 ( -0.926 0.000 0.427) 1.019 9.382 ( -1.147 0.000 0.026) 1.147 9.439 ( -0.453 0.000 -1.981) 2.032 9.507 ( 0.257 0.000 -0.747) 0.790 9.542 ( -0.271 0.000 1.739) 1.760 9.642 ( 0.709 0.000 -0.028) 0.710 9.671 ( 0.146 0.000 0.605) 0.623 9.693 ( 0.268 0.000 -0.454) 0.527 9.925 ( -0.435 0.000 0.924) 1.021 9.973 ( 0.250 0.000 -0.778) 0.817 ======================= Grid point 37 (15/40) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -14.775 0.000 3.313) 15.142 0.705 ( -15.059 0.000 7.809) 16.963 0.751 ( 12.238 0.000 8.168) 14.713 0.817 ( 9.502 0.000 9.531) 13.458 1.047 ( 2.352 0.000 -7.677) 8.029 1.156 ( -0.059 0.000 -3.565) 3.566 1.179 ( -0.230 0.000 -9.766) 9.769 1.190 ( -4.624 0.000 -1.864) 4.985 1.274 ( -10.853 0.000 1.972) 11.031 1.321 ( 2.903 0.000 -3.830) 4.806 1.351 ( -0.429 0.000 -0.424) 0.603 1.491 ( -2.496 0.000 1.678) 3.008 1.522 ( -4.001 0.000 -2.890) 4.935 1.586 ( 6.378 0.000 6.893) 9.391 1.607 ( 4.135 0.000 3.047) 5.137 1.646 ( 6.247 0.000 -1.506) 6.426 1.742 ( 2.249 0.000 1.535) 2.723 1.801 ( -2.463 0.000 4.828) 5.420 1.898 ( 3.909 0.000 0.183) 3.913 1.946 ( -3.110 0.000 -2.595) 4.050 1.953 ( -2.330 0.000 0.177) 2.336 1.987 ( 0.168 0.000 2.344) 2.350 2.011 ( 0.310 0.000 -3.498) 3.512 2.041 ( -1.132 0.000 -2.262) 2.530 2.091 ( 0.386 0.000 -0.289) 0.482 2.182 ( -0.744 0.000 -0.243) 0.783 2.188 ( 2.758 0.000 -6.763) 7.304 2.237 ( 0.564 0.000 -4.320) 4.357 2.331 ( -2.683 0.000 2.163) 3.446 2.365 ( 2.141 0.000 -2.374) 3.197 2.410 ( 1.411 0.000 -0.548) 1.513 2.439 ( 1.984 0.000 -4.768) 5.164 2.583 ( -2.149 0.000 2.672) 3.428 2.598 ( 0.672 0.000 1.080) 1.272 2.685 ( 1.156 0.000 4.689) 4.830 2.806 ( 1.862 0.000 0.901) 2.069 2.814 ( -0.338 0.000 3.010) 3.029 2.849 ( -0.366 0.000 2.872) 2.895 2.954 ( 1.184 0.000 -2.330) 2.614 3.009 ( -0.356 0.000 -0.121) 0.376 3.016 ( 0.021 0.000 -3.328) 3.328 3.070 ( -2.763 0.000 0.100) 2.765 3.076 ( 0.884 0.000 -2.799) 2.935 3.141 ( 0.143 0.000 4.618) 4.620 3.211 ( -2.097 0.000 7.969) 8.241 3.220 ( -2.059 0.000 -5.390) 5.770 3.292 ( -2.708 0.000 -2.050) 3.397 3.369 ( -0.621 0.000 -1.702) 1.812 3.371 ( -6.563 0.000 4.183) 7.783 3.379 ( 4.974 0.000 2.066) 5.386 3.430 ( 0.383 0.000 -0.858) 0.940 3.456 ( 4.324 0.000 0.860) 4.409 3.471 ( -0.439 0.000 1.792) 1.845 3.557 ( -0.638 0.000 2.405) 2.488 3.625 ( 3.880 0.000 -0.020) 3.880 3.732 ( 0.881 0.000 -0.967) 1.308 3.856 ( 0.480 0.000 1.893) 1.953 3.926 ( -1.611 0.000 0.845) 1.819 3.950 ( 2.125 0.000 2.564) 3.330 4.048 ( -0.144 0.000 0.591) 0.608 4.098 ( -0.485 0.000 -0.930) 1.049 4.139 ( -1.804 0.000 -4.835) 5.160 4.207 ( -0.197 0.000 0.880) 0.902 4.257 ( -0.327 0.000 -0.640) 0.719 4.318 ( -0.214 0.000 -0.178) 0.278 4.327 ( 0.389 0.000 -0.498) 0.632 4.366 ( 0.957 0.000 -0.124) 0.965 4.370 ( -0.965 0.000 -0.100) 0.970 4.458 ( -1.621 0.000 2.344) 2.850 4.476 ( 0.819 0.000 -0.748) 1.109 4.491 ( 0.681 0.000 0.489) 0.838 4.499 ( -0.283 0.000 0.304) 0.415 4.560 ( 0.667 0.000 -0.530) 0.852 4.564 ( -2.292 0.000 -4.492) 5.043 4.677 ( -0.282 0.000 0.802) 0.850 4.735 ( 0.405 0.000 -1.086) 1.159 4.835 ( -0.579 0.000 0.225) 0.621 4.886 ( 1.469 0.000 -0.849) 1.697 4.998 ( -2.066 0.000 1.261) 2.420 5.007 ( 1.031 0.000 0.213) 1.053 5.055 ( -0.707 0.000 0.584) 0.917 5.065 ( -0.171 0.000 -0.552) 0.578 5.128 ( -2.262 0.000 -1.065) 2.500 5.137 ( 3.159 0.000 -1.813) 3.642 5.188 ( -0.148 0.000 0.443) 0.467 5.222 ( -0.582 0.000 -0.716) 0.922 5.233 ( 0.896 0.000 0.029) 0.896 5.249 ( 2.519 0.000 1.947) 3.184 5.408 ( 1.091 0.000 0.558) 1.225 5.413 ( -1.042 0.000 3.151) 3.319 5.471 ( 0.696 0.000 -0.049) 0.697 5.564 ( -1.676 0.000 2.559) 3.060 5.597 ( -1.013 0.000 -3.805) 3.938 5.640 ( 0.818 0.000 -0.876) 1.199 5.769 ( -0.045 0.000 1.012) 1.013 5.880 ( 0.034 0.000 -3.691) 3.691 8.718 ( -0.273 0.000 0.819) 0.863 8.748 ( -0.341 0.000 -0.276) 0.439 8.940 ( -0.079 0.000 -0.177) 0.194 8.941 ( -0.125 0.000 -0.190) 0.228 8.996 ( -0.881 0.000 0.773) 1.172 9.016 ( 0.247 0.000 -0.188) 0.311 9.127 ( -1.638 0.000 0.363) 1.678 9.137 ( 1.220 0.000 0.034) 1.221 9.153 ( 1.401 0.000 0.761) 1.594 9.177 ( 0.283 0.000 0.261) 0.385 9.188 ( -0.197 0.000 0.089) 0.216 9.188 ( 0.042 0.000 0.048) 0.064 9.224 ( 1.815 0.000 -1.271) 2.216 9.243 ( 0.121 0.000 -0.846) 0.854 9.273 ( 0.467 0.000 0.925) 1.036 9.375 ( 0.176 0.000 2.035) 2.043 9.412 ( -0.626 0.000 -3.984) 4.033 9.476 ( -1.341 0.000 -1.893) 2.320 9.570 ( 0.675 0.000 2.196) 2.297 9.638 ( -0.816 0.000 -0.207) 0.842 9.674 ( -0.309 0.000 0.517) 0.602 9.697 ( 0.262 0.000 -0.231) 0.349 9.923 ( -0.276 0.000 0.998) 1.035 9.973 ( 0.263 0.000 -0.779) 0.822 ======================= Grid point 38 (16/40) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -9.518 0.000 13.619) 16.615 0.480 ( -12.850 0.000 13.570) 18.689 0.776 ( -21.610 0.000 16.939) 27.458 0.964 ( 0.174 0.000 -3.276) 3.280 1.067 ( 7.897 0.000 5.335) 9.530 1.099 ( 7.614 0.000 1.965) 7.864 1.114 ( -3.068 0.000 -7.916) 8.490 1.191 ( 7.581 0.000 -10.072) 12.606 1.240 ( 3.194 0.000 -4.758) 5.731 1.305 ( -3.162 0.000 -1.045) 3.330 1.403 ( 7.068 0.000 -5.761) 9.119 1.444 ( -3.476 0.000 -0.216) 3.482 1.451 ( -3.089 0.000 2.783) 4.157 1.685 ( 0.094 0.000 -3.145) 3.147 1.691 ( 2.901 0.000 2.679) 3.949 1.735 ( -0.948 0.000 3.585) 3.709 1.806 ( -0.122 0.000 5.022) 5.024 1.835 ( 5.997 0.000 -4.203) 7.323 1.843 ( -3.538 0.000 0.395) 3.560 1.918 ( 0.234 0.000 1.566) 1.583 1.928 ( -0.221 0.000 2.952) 2.960 1.980 ( -2.352 0.000 -2.913) 3.744 2.037 ( 2.889 0.000 -0.680) 2.968 2.051 ( -2.976 0.000 -1.302) 3.248 2.113 ( 7.101 0.000 2.734) 7.609 2.197 ( 2.169 0.000 -5.280) 5.708 2.198 ( 1.527 0.000 0.240) 1.546 2.241 ( 2.392 0.000 -4.139) 4.780 2.280 ( -2.891 0.000 1.692) 3.350 2.371 ( 0.797 0.000 -3.097) 3.198 2.441 ( 1.895 0.000 -1.381) 2.345 2.458 ( 2.263 0.000 -4.561) 5.091 2.552 ( -2.632 0.000 2.144) 3.394 2.609 ( 0.276 0.000 0.471) 0.546 2.677 ( -3.702 0.000 2.558) 4.500 2.829 ( -0.865 0.000 -0.783) 1.167 2.838 ( -0.599 0.000 4.328) 4.369 2.869 ( -0.779 0.000 3.568) 3.652 2.953 ( 0.075 0.000 -2.650) 2.651 2.956 ( -1.857 0.000 -3.462) 3.929 2.963 ( -4.024 0.000 -1.956) 4.474 3.023 ( -0.278 0.000 2.618) 2.633 3.073 ( 1.525 0.000 -2.082) 2.581 3.152 ( -1.409 0.000 -2.669) 3.018 3.154 ( -1.869 0.000 4.359) 4.743 3.232 ( -0.410 0.000 3.201) 3.227 3.274 ( 0.780 0.000 -0.830) 1.139 3.332 ( -1.916 0.000 -0.118) 1.920 3.338 ( 1.181 0.000 7.051) 7.149 3.406 ( -0.142 0.000 -1.757) 1.763 3.443 ( -1.148 0.000 0.128) 1.155 3.487 ( 3.457 0.000 0.453) 3.487 3.592 ( 1.496 0.000 -1.760) 2.309 3.619 ( 8.156 0.000 2.891) 8.653 3.721 ( 4.568 0.000 0.693) 4.620 3.742 ( 0.066 0.000 -2.665) 2.666 3.881 ( -2.045 0.000 -0.002) 2.045 3.902 ( 1.010 0.000 3.208) 3.363 3.965 ( -7.343 0.000 -3.916) 8.322 3.985 ( -1.291 0.000 2.593) 2.896 4.080 ( -0.279 0.000 -0.615) 0.675 4.104 ( 2.667 0.000 -0.452) 2.705 4.213 ( 0.052 0.000 0.877) 0.878 4.249 ( 0.119 0.000 -0.538) 0.551 4.306 ( -0.477 0.000 -0.132) 0.495 4.333 ( 0.159 0.000 0.204) 0.259 4.354 ( -0.100 0.000 -0.434) 0.445 4.390 ( 0.039 0.000 -0.038) 0.055 4.408 ( -2.578 0.000 1.343) 2.906 4.464 ( -0.973 0.000 -0.970) 1.374 4.478 ( -2.077 0.000 -0.330) 2.103 4.503 ( 0.262 0.000 0.486) 0.552 4.523 ( 0.722 0.000 -0.112) 0.731 4.579 ( 1.052 0.000 -0.405) 1.127 4.677 ( -0.095 0.000 1.149) 1.152 4.734 ( 0.260 0.000 -1.531) 1.553 4.825 ( -0.486 0.000 1.000) 1.112 4.905 ( 0.844 0.000 -2.181) 2.338 4.953 ( -1.867 0.000 0.477) 1.927 5.029 ( 0.184 0.000 0.554) 0.584 5.054 ( 0.568 0.000 0.200) 0.603 5.058 ( -0.109 0.000 0.561) 0.571 5.098 ( -0.357 0.000 -0.333) 0.488 5.177 ( -0.939 0.000 1.743) 1.980 5.192 ( 2.014 0.000 -0.816) 2.173 5.214 ( 0.641 0.000 -1.965) 2.067 5.305 ( 5.537 0.000 0.502) 5.559 5.308 ( 2.471 0.000 -1.382) 2.831 5.402 ( -1.320 0.000 0.162) 1.330 5.411 ( -1.466 0.000 1.368) 2.005 5.493 ( 0.286 0.000 1.958) 1.979 5.510 ( -4.341 0.000 -3.698) 5.703 5.545 ( -1.365 0.000 2.500) 2.849 5.664 ( 1.678 0.000 -0.292) 1.704 5.775 ( -0.199 0.000 1.102) 1.120 5.835 ( -2.070 0.000 -3.987) 4.492 8.719 ( -0.202 0.000 0.901) 0.923 8.747 ( 0.434 0.000 0.328) 0.544 8.939 ( 0.075 0.000 -0.042) 0.086 8.940 ( 0.198 0.000 -0.057) 0.206 8.976 ( -1.457 0.000 0.414) 1.514 8.999 ( -1.443 0.000 -0.040) 1.444 9.099 ( -0.701 0.000 0.021) 0.701 9.146 ( -0.234 0.000 -0.376) 0.443 9.180 ( -0.066 0.000 0.308) 0.315 9.185 ( 0.570 0.000 0.029) 0.570 9.189 ( 0.114 0.000 0.138) 0.179 9.205 ( 1.318 0.000 -0.066) 1.319 9.238 ( -0.077 0.000 -0.836) 0.840 9.243 ( -0.185 0.000 -2.527) 2.534 9.295 ( 0.629 0.000 1.686) 1.799 9.365 ( 0.248 0.000 -4.120) 4.128 9.437 ( 3.802 0.000 4.316) 5.752 9.449 ( 0.185 0.000 -1.550) 1.561 9.584 ( -0.766 0.000 2.022) 2.162 9.605 ( -2.290 0.000 -1.190) 2.580 9.667 ( -0.523 0.000 0.449) 0.690 9.698 ( -0.038 0.000 -0.295) 0.297 9.926 ( -0.162 0.000 0.930) 0.944 9.973 ( 0.248 0.000 -0.779) 0.818 ======================= Grid point 39 (17/40) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -1.635 10.899 10.759) 15.402 0.515 ( -0.932 8.370 14.362) 16.649 0.831 ( -0.660 10.457 19.664) 22.281 0.990 ( -1.623 5.765 -5.974) 8.459 1.103 ( 3.975 5.204 -8.235) 10.521 1.164 ( -4.322 2.677 -0.739) 5.137 1.226 ( -2.277 3.460 -0.960) 4.252 1.265 ( 2.275 -0.253 -1.458) 2.714 1.281 ( 3.585 2.712 1.285) 4.676 1.335 ( 3.333 2.695 -3.894) 5.791 1.384 ( -1.424 0.796 1.062) 1.946 1.464 ( 0.099 4.662 0.438) 4.683 1.512 ( 3.601 -1.379 -2.613) 4.658 1.623 ( 0.098 -2.948 -2.185) 3.671 1.671 ( -2.714 -0.738 1.000) 2.985 1.712 ( -0.764 -2.990 -3.341) 4.548 1.790 ( -1.568 -4.130 -0.993) 4.528 1.814 ( -0.284 -2.664 -6.106) 6.668 1.873 ( 0.663 1.258 4.341) 4.568 1.895 ( 0.156 -2.584 3.411) 4.282 1.932 ( 0.852 -0.002 0.869) 1.217 1.945 ( 0.089 1.324 2.607) 2.925 2.024 ( 0.346 0.536 1.112) 1.282 2.065 ( -0.073 -0.559 -2.644) 2.704 2.167 ( -0.370 -1.313 -0.941) 1.658 2.198 ( 1.403 0.016 -3.821) 4.071 2.219 ( 0.847 -0.719 -2.291) 2.546 2.276 ( -0.612 1.165 1.464) 1.968 2.320 ( 0.879 1.038 -4.577) 4.774 2.359 ( -0.502 2.967 -1.027) 3.180 2.447 ( 2.597 -0.478 -2.145) 3.402 2.481 ( -2.469 -1.718 -1.105) 3.204 2.556 ( 3.120 0.193 -0.109) 3.128 2.574 ( -2.567 -2.634 0.436) 3.704 2.653 ( -1.220 0.329 4.543) 4.716 2.730 ( -4.148 -1.216 1.265) 4.504 2.794 ( 0.371 -0.913 -0.854) 1.304 2.848 ( -1.879 1.232 1.300) 2.596 2.871 ( 0.087 -3.969 -0.681) 4.028 2.958 ( 1.303 0.127 0.061) 1.311 2.976 ( 1.119 0.342 -2.374) 2.647 3.042 ( -2.323 -3.629 3.452) 5.521 3.072 ( -0.805 -0.631 1.133) 1.527 3.101 ( 1.048 -1.571 1.270) 2.275 3.141 ( -0.418 0.889 4.006) 4.125 3.215 ( -1.119 -2.590 -0.164) 2.826 3.235 ( 0.534 1.923 -0.145) 2.001 3.339 ( 1.454 -1.234 1.321) 2.320 3.371 ( 3.083 2.087 1.057) 3.871 3.396 ( -1.842 1.311 3.170) 3.894 3.465 ( -2.367 3.982 0.213) 4.637 3.530 ( 0.617 -1.897 -2.124) 2.914 3.546 ( -1.736 -1.795 -2.928) 3.848 3.665 ( 2.336 -1.941 0.901) 3.168 3.738 ( -0.424 -0.114 -1.068) 1.154 3.765 ( 0.874 -1.973 -4.182) 4.706 3.868 ( 0.364 -2.391 2.094) 3.199 3.881 ( -0.625 0.560 1.338) 1.579 3.922 ( 0.542 -0.220 0.193) 0.616 3.948 ( -0.984 -1.299 -0.867) 1.846 4.106 ( 1.209 0.352 -0.290) 1.292 4.127 ( -1.312 0.210 -0.636) 1.473 4.230 ( -0.300 1.699 0.742) 1.879 4.272 ( 0.303 1.652 -0.440) 1.736 4.313 ( 1.026 0.100 0.182) 1.047 4.326 ( -0.087 0.052 0.087) 0.133 4.350 ( -0.999 0.877 0.876) 1.592 4.384 ( -0.188 1.048 1.162) 1.577 4.430 ( -0.100 -0.475 -1.182) 1.277 4.439 ( 0.906 0.722 -0.697) 1.352 4.476 ( -0.248 1.152 1.482) 1.894 4.506 ( -0.512 0.495 -0.213) 0.744 4.522 ( -0.260 -0.601 0.346) 0.740 4.591 ( 0.018 0.339 -1.125) 1.175 4.674 ( -0.146 -0.939 1.090) 1.446 4.724 ( 0.444 -1.085 -1.061) 1.581 4.854 ( 0.207 2.252 0.901) 2.434 4.904 ( 0.266 0.118 -1.063) 1.102 4.957 ( 0.385 1.405 1.007) 1.771 5.030 ( -0.427 0.539 -0.298) 0.750 5.071 ( 0.158 0.591 0.398) 0.730 5.090 ( 0.539 1.455 0.418) 1.607 5.120 ( 0.976 0.274 1.343) 1.682 5.157 ( -0.919 0.468 0.409) 1.109 5.193 ( 0.726 -1.308 -0.433) 1.557 5.223 ( 0.435 -1.094 -1.865) 2.205 5.272 ( -2.937 -1.535 -2.282) 4.024 5.311 ( -1.367 -0.574 -3.273) 3.593 5.373 ( -1.606 -0.571 1.294) 2.140 5.393 ( 0.051 -2.630 1.085) 2.846 5.465 ( 3.402 0.346 1.083) 3.587 5.504 ( -0.126 0.678 0.344) 0.771 5.575 ( -0.323 1.335 1.212) 1.832 5.665 ( -0.384 -0.901 -1.016) 1.411 5.762 ( -0.441 -1.124 0.855) 1.480 5.817 ( 2.909 -1.834 -0.440) 3.467 8.733 ( -0.252 0.966 0.447) 1.093 8.769 ( 0.531 0.059 -0.106) 0.544 8.951 ( -0.715 0.116 0.177) 0.746 8.955 ( 0.860 0.304 0.088) 0.916 8.973 ( -1.074 0.801 -0.208) 1.356 8.983 ( 1.991 1.097 -0.301) 2.293 9.092 ( -0.223 0.342 0.344) 0.534 9.123 ( -1.100 0.937 -1.336) 1.968 9.183 ( -0.180 -0.065 0.511) 0.545 9.184 ( 0.274 -0.549 0.128) 0.627 9.186 ( -0.271 -0.390 0.163) 0.502 9.206 ( -0.917 0.453 -0.104) 1.028 9.216 ( 0.099 -0.201 -0.344) 0.411 9.232 ( 0.381 -0.149 -1.032) 1.110 9.293 ( -0.809 -0.373 0.871) 1.245 9.380 ( 2.075 -0.308 -2.455) 3.229 9.448 ( -1.496 -2.665 1.606) 3.453 9.478 ( 0.531 0.157 -0.308) 0.633 9.551 ( -0.705 -1.852 1.161) 2.297 9.579 ( 1.013 -1.144 -0.042) 1.529 9.671 ( 0.118 0.393 0.571) 0.703 9.696 ( -0.013 0.071 -0.375) 0.382 9.930 ( 0.025 0.169 0.853) 0.870 9.970 ( 0.203 -0.321 -0.654) 0.757 ======================= Grid point 40 (18/40) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 5.668 9.563 9.365) 14.535 0.641 ( 5.452 6.166 10.738) 13.530 0.903 ( -5.682 1.408 -1.829) 6.133 0.994 ( -7.702 5.362 0.082) 9.385 1.073 ( -6.674 3.241 -2.799) 7.930 1.095 ( 6.917 3.982 12.032) 14.439 1.146 ( 5.825 4.727 -9.581) 12.169 1.274 ( -0.076 1.948 -2.547) 3.207 1.333 ( 0.090 -0.249 -0.654) 0.706 1.364 ( 1.192 3.116 1.234) 3.557 1.414 ( 1.726 1.439 -0.108) 2.250 1.467 ( 0.182 -0.784 -0.081) 0.809 1.532 ( 1.178 0.505 -0.759) 1.489 1.592 ( -2.360 -0.233 -1.579) 2.849 1.633 ( -4.210 0.040 -0.109) 4.211 1.651 ( -3.747 -1.813 -1.713) 4.502 1.705 ( -2.095 -1.305 1.776) 3.041 1.767 ( -0.301 -1.909 -4.011) 4.452 1.906 ( -1.138 3.405 0.937) 3.710 1.930 ( 0.583 -1.686 0.126) 1.789 1.942 ( 1.087 -0.163 3.506) 3.675 1.996 ( 3.501 -0.444 1.949) 4.032 2.041 ( 0.428 -1.952 -1.862) 2.731 2.063 ( -0.265 -0.357 0.006) 0.444 2.121 ( -2.017 1.488 -2.918) 3.847 2.181 ( -0.485 -0.851 -4.053) 4.170 2.201 ( -1.263 0.087 -2.585) 2.878 2.261 ( -0.438 -0.056 -1.741) 1.797 2.297 ( 1.343 -1.541 -1.868) 2.769 2.366 ( -0.461 2.669 2.021) 3.379 2.410 ( -0.867 0.702 -1.281) 1.698 2.479 ( 0.146 1.364 -2.330) 2.704 2.514 ( -0.155 -5.683 -0.005) 5.685 2.594 ( -0.923 -1.851 1.248) 2.416 2.658 ( -1.044 1.319 1.851) 2.502 2.731 ( 1.717 -2.194 3.688) 4.622 2.805 ( 0.398 0.518 2.395) 2.483 2.841 ( 0.629 0.743 1.085) 1.457 2.915 ( 2.550 -4.526 -1.233) 5.340 2.948 ( 0.233 -0.734 -1.752) 1.914 3.018 ( 2.028 -2.572 0.346) 3.294 3.059 ( 0.861 1.084 -0.947) 1.677 3.074 ( 1.421 -2.059 4.225) 4.910 3.100 ( -2.852 1.517 0.400) 3.254 3.163 ( -0.195 -2.463 5.829) 6.331 3.232 ( 3.704 -1.558 -1.344) 4.237 3.278 ( 2.736 1.396 0.612) 3.132 3.366 ( 0.307 0.068 -0.310) 0.441 3.373 ( 0.270 0.446 -0.967) 1.099 3.430 ( -2.728 -2.661 -3.294) 5.037 3.449 ( -1.732 0.673 0.877) 2.055 3.483 ( 1.587 2.580 1.369) 3.324 3.509 ( -1.268 2.632 2.274) 3.702 3.613 ( -6.280 4.670 -3.048) 8.399 3.660 ( -4.245 -2.746 -1.533) 5.284 3.722 ( -0.576 0.420 0.058) 0.715 3.856 ( -0.363 -1.394 1.609) 2.159 3.880 ( -0.042 -1.806 0.013) 1.807 3.927 ( 1.395 0.857 1.344) 2.118 4.082 ( 3.390 -2.358 -0.744) 4.196 4.092 ( 0.328 -0.028 -0.097) 0.343 4.114 ( 0.281 -0.044 -1.357) 1.386 4.230 ( -0.005 2.111 0.695) 2.222 4.273 ( 0.187 1.254 -0.506) 1.365 4.324 ( -0.276 0.570 0.239) 0.677 4.328 ( -0.126 0.205 -0.054) 0.247 4.350 ( 0.981 0.486 0.228) 1.118 4.391 ( -0.291 0.583 0.991) 1.186 4.434 ( 1.847 0.095 -0.653) 1.961 4.464 ( 0.994 0.596 -0.371) 1.217 4.496 ( -0.123 -0.448 1.196) 1.283 4.498 ( -0.176 0.107 0.445) 0.491 4.527 ( 2.138 -1.451 -0.156) 2.588 4.579 ( -0.363 0.767 -1.017) 1.325 4.673 ( -0.581 -0.816 0.701) 1.223 4.721 ( 0.061 -1.554 -1.001) 1.849 4.863 ( 0.111 2.288 0.507) 2.346 4.898 ( -0.296 0.662 -1.409) 1.585 4.992 ( 1.356 1.015 1.930) 2.568 5.017 ( -0.256 0.855 -0.771) 1.179 5.072 ( -0.365 0.431 0.696) 0.897 5.086 ( -1.270 1.058 0.282) 1.677 5.115 ( -0.409 -0.527 -2.057) 2.163 5.168 ( 0.202 0.083 0.752) 0.783 5.187 ( -1.167 -1.838 -0.107) 2.180 5.198 ( -0.792 0.105 -0.010) 0.799 5.225 ( -0.307 -0.962 -0.021) 1.010 5.262 ( -1.391 0.199 -1.440) 2.012 5.374 ( 1.060 -0.336 -0.208) 1.132 5.396 ( -0.446 -1.431 2.549) 2.957 5.484 ( -0.477 0.936 -1.273) 1.651 5.556 ( 3.249 -0.925 -0.061) 3.379 5.578 ( -0.500 0.368 1.986) 2.081 5.648 ( -0.577 -0.809 -1.296) 1.633 5.758 ( -0.309 -0.902 0.748) 1.212 5.857 ( 1.395 -2.951 -2.323) 4.006 8.729 ( -0.422 0.889 0.660) 1.184 8.765 ( -0.420 0.454 -0.359) 0.716 8.943 ( -0.243 -0.075 0.019) 0.255 8.950 ( -0.572 0.344 -0.152) 0.684 8.983 ( 1.527 -0.212 0.225) 1.558 9.022 ( 0.583 1.203 -0.089) 1.340 9.103 ( 1.735 0.436 -0.059) 1.790 9.115 ( 0.783 0.781 -0.210) 1.126 9.174 ( -0.901 -0.430 0.050) 0.999 9.181 ( -0.151 0.131 0.329) 0.385 9.184 ( -0.613 -0.428 0.128) 0.759 9.200 ( -0.378 0.142 -0.061) 0.408 9.210 ( 0.141 0.290 -0.283) 0.429 9.236 ( 0.457 -0.434 -0.673) 0.922 9.269 ( -1.184 -0.000 0.268) 1.214 9.388 ( -0.548 0.438 -0.152) 0.718 9.413 ( -0.798 -2.254 -1.153) 2.654 9.503 ( 0.860 -0.476 -0.574) 1.138 9.541 ( -0.202 -0.294 1.050) 1.109 9.602 ( 0.506 -3.308 0.488) 3.381 9.676 ( -0.021 0.239 0.550) 0.600 9.695 ( 0.181 0.100 -0.378) 0.430 9.932 ( -0.349 0.506 0.665) 0.906 9.970 ( 0.188 -0.351 -0.700) 0.806 ======================= Grid point 41 (19/40) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -12.418 6.064 1.729) 13.928 0.746 ( -10.459 1.115 5.256) 11.759 0.807 ( 10.575 5.142 7.567) 13.984 0.888 ( 4.810 8.889 8.553) 13.240 1.046 ( 4.180 -0.188 -6.551) 7.773 1.160 ( -0.277 0.522 -2.995) 3.053 1.187 ( 2.014 1.204 -9.065) 9.363 1.239 ( -3.620 3.834 -2.492) 5.832 1.306 ( -10.543 2.358 0.522) 10.816 1.335 ( 2.486 1.453 -2.402) 3.750 1.378 ( -1.368 2.886 -0.645) 3.258 1.473 ( -2.347 -1.030 2.300) 3.443 1.498 ( -2.817 -1.402 -3.025) 4.365 1.603 ( 4.016 0.378 3.145) 5.115 1.617 ( 4.567 1.034 4.372) 6.406 1.648 ( 3.172 -0.102 2.451) 4.010 1.742 ( 3.031 0.650 1.009) 3.260 1.774 ( 1.201 -1.212 -1.218) 2.096 1.894 ( -1.351 -1.466 0.124) 1.998 1.910 ( -1.179 -0.254 0.396) 1.270 1.983 ( -3.370 1.113 -1.602) 3.894 1.990 ( -0.199 -0.796 2.781) 2.899 2.029 ( 0.210 -0.768 -2.458) 2.583 2.068 ( 1.512 -0.388 0.281) 1.586 2.097 ( 0.557 4.496 -2.695) 5.271 2.153 ( 0.982 -1.061 -4.400) 4.632 2.188 ( 1.705 -0.562 -2.524) 3.097 2.233 ( -0.510 0.331 -0.697) 0.925 2.312 ( 0.166 -2.390 -2.043) 3.148 2.365 ( 0.169 -0.893 0.080) 0.912 2.402 ( 0.236 2.470 -0.289) 2.498 2.478 ( 1.461 0.148 -1.962) 2.450 2.539 ( -0.059 -3.395 3.188) 4.658 2.584 ( 0.123 -1.285 0.976) 1.618 2.677 ( 0.338 -0.284 2.958) 2.991 2.777 ( 0.904 -1.461 3.105) 3.549 2.816 ( -0.603 0.376 2.310) 2.417 2.873 ( 0.807 0.944 1.281) 1.784 2.916 ( 0.115 -2.568 -0.923) 2.731 2.984 ( 0.623 -2.298 1.031) 2.594 3.030 ( 0.049 -2.260 -0.027) 2.261 3.043 ( -0.992 -1.707 -2.115) 2.893 3.072 ( 0.460 2.252 -1.371) 2.676 3.121 ( 0.147 -1.508 2.087) 2.579 3.178 ( -3.234 -2.431 6.764) 7.881 3.224 ( -2.592 -1.902 -3.118) 4.479 3.281 ( -2.681 0.105 -1.753) 3.205 3.333 ( -2.595 -1.226 -1.388) 3.188 3.400 ( 1.788 -0.297 0.417) 1.860 3.411 ( 0.231 -1.158 -0.869) 1.466 3.432 ( 4.678 2.935 0.968) 5.607 3.472 ( -1.785 1.795 0.484) 2.577 3.521 ( 1.047 3.839 0.300) 3.991 3.540 ( -3.259 -0.755 -1.728) 3.765 3.620 ( 3.169 0.258 2.185) 3.858 3.728 ( 0.936 0.696 -1.043) 1.565 3.880 ( 1.152 1.122 3.276) 3.649 3.912 ( 1.881 -2.181 1.820) 3.407 3.949 ( -0.723 -0.178 0.923) 1.186 4.060 ( 0.236 1.005 0.672) 1.232 4.091 ( -1.913 -1.345 -2.768) 3.624 4.124 ( 0.243 -0.894 -2.403) 2.575 4.234 ( -0.196 2.452 0.329) 2.481 4.272 ( -0.074 1.244 -0.596) 1.381 4.313 ( -0.578 0.112 -0.001) 0.589 4.331 ( 0.126 0.230 -0.244) 0.358 4.364 ( 0.480 0.271 0.131) 0.567 4.388 ( -0.037 1.181 -0.207) 1.199 4.456 ( -1.848 -0.115 1.774) 2.564 4.478 ( 1.447 0.314 -0.672) 1.626 4.491 ( 0.052 0.003 0.605) 0.607 4.503 ( 0.039 0.342 0.428) 0.549 4.530 ( -1.762 -1.930 -2.021) 3.303 4.578 ( 0.456 0.727 -1.443) 1.679 4.669 ( -0.031 -0.659 0.661) 0.934 4.719 ( 0.454 -1.557 -1.121) 1.972 4.861 ( -0.637 2.495 0.240) 2.586 4.896 ( 1.304 1.005 -0.560) 1.739 4.999 ( -0.963 0.282 0.843) 1.311 5.024 ( 0.001 1.420 0.370) 1.467 5.060 ( -0.906 0.493 0.258) 1.063 5.069 ( -0.081 0.456 -0.203) 0.506 5.113 ( 0.117 -1.283 -1.135) 1.718 5.139 ( 0.652 0.186 -0.836) 1.076 5.186 ( -0.185 -0.228 0.231) 0.373 5.214 ( -0.341 -0.785 -0.689) 1.099 5.219 ( 1.101 -0.457 1.972) 2.304 5.264 ( 2.063 0.600 0.139) 2.153 5.386 ( -1.017 -1.466 1.842) 2.564 5.411 ( 0.838 -0.870 0.813) 1.455 5.477 ( 0.496 0.566 -0.491) 0.898 5.567 ( -1.624 -0.626 0.005) 1.740 5.579 ( -0.883 -0.695 -0.645) 1.295 5.638 ( 0.847 -0.165 -0.680) 1.099 5.760 ( -0.105 -0.899 0.906) 1.281 5.851 ( -0.123 -2.644 -2.855) 3.893 8.727 ( -0.155 0.814 0.637) 1.045 8.755 ( -0.303 0.579 -0.372) 0.752 8.939 ( -0.078 -0.009 -0.075) 0.109 8.945 ( 0.038 0.259 -0.173) 0.313 9.002 ( -0.592 0.597 0.637) 1.055 9.018 ( -0.016 0.195 -0.197) 0.278 9.134 ( -1.599 0.577 0.180) 1.709 9.140 ( 1.179 0.320 0.134) 1.229 9.150 ( 1.269 -0.183 0.552) 1.396 9.174 ( -0.216 -0.744 -0.283) 0.825 9.185 ( 0.008 0.176 0.535) 0.563 9.192 ( -0.022 0.385 0.154) 0.415 9.228 ( 1.933 0.296 -1.189) 2.288 9.237 ( 0.076 -0.590 -0.718) 0.932 9.263 ( 0.156 -0.636 0.871) 1.089 9.384 ( -0.679 -2.091 -3.857) 4.439 9.386 ( 0.031 0.774 2.549) 2.664 9.492 ( -0.553 0.913 -1.864) 2.148 9.560 ( 0.556 -0.937 1.557) 1.900 9.602 ( -0.701 -3.254 0.376) 3.350 9.676 ( -0.354 0.125 0.481) 0.610 9.697 ( 0.195 -0.059 -0.257) 0.328 9.928 ( -0.393 0.357 0.655) 0.843 9.969 ( 0.237 -0.401 -0.713) 0.851 ======================= Grid point 42 (20/40) ======================= q-point: (-0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -7.753 8.317 9.874) 15.059 0.535 ( -11.322 5.189 9.663) 15.763 0.911 ( -12.478 9.542 11.135) 19.254 1.047 ( 1.772 8.362 0.052) 8.548 1.101 ( 4.110 3.908 0.563) 5.699 1.115 ( 0.442 0.657 -2.324) 2.456 1.138 ( 6.765 4.235 0.414) 7.992 1.190 ( 4.452 -0.236 -8.978) 10.024 1.263 ( 2.096 2.248 -2.698) 4.090 1.335 ( -1.442 2.782 -1.439) 3.448 1.405 ( 4.773 0.640 -3.863) 6.174 1.427 ( -0.469 0.456 -0.376) 0.754 1.479 ( -0.132 0.304 0.728) 0.800 1.678 ( 2.602 -1.838 1.738) 3.629 1.687 ( -0.842 -0.461 -2.509) 2.687 1.699 ( -1.506 -2.704 1.508) 3.443 1.775 ( 0.767 -2.458 -0.038) 2.575 1.824 ( 4.365 -1.079 -1.361) 4.698 1.874 ( -0.714 -2.225 1.537) 2.797 1.886 ( -1.028 1.763 2.577) 3.287 1.933 ( -1.420 1.162 0.599) 1.930 1.937 ( -3.178 -2.500 -0.589) 4.086 2.032 ( -0.466 -1.309 -0.832) 1.619 2.084 ( 0.210 2.360 -2.406) 3.377 2.144 ( 3.161 -0.113 2.104) 3.799 2.167 ( 3.113 1.066 -2.523) 4.146 2.204 ( 2.024 -1.928 -3.740) 4.669 2.259 ( 1.476 2.964 1.673) 3.710 2.300 ( 1.112 0.318 -2.272) 2.549 2.380 ( 1.886 -1.910 -1.511) 3.081 2.391 ( -0.685 2.257 -2.233) 3.248 2.507 ( 2.731 -0.746 -1.561) 3.233 2.537 ( -2.065 -1.236 2.450) 3.434 2.597 ( -0.009 0.216 -0.149) 0.263 2.665 ( -2.749 -1.127 3.896) 4.900 2.805 ( -0.691 -1.230 -0.665) 1.560 2.808 ( -1.750 -2.619 1.789) 3.623 2.883 ( -1.356 -2.029 0.726) 2.546 2.911 ( -1.080 -0.108 0.256) 1.115 2.965 ( -0.997 0.623 1.004) 1.546 2.981 ( -3.050 1.003 -2.041) 3.805 3.037 ( 0.311 -0.663 1.203) 1.408 3.060 ( 0.146 -1.613 -1.320) 2.090 3.108 ( -1.023 -1.673 -1.583) 2.520 3.159 ( -2.342 -0.316 3.589) 4.297 3.208 ( 1.396 -3.420 3.932) 5.395 3.234 ( -1.092 -1.597 0.820) 2.102 3.309 ( 0.372 1.094 0.472) 1.248 3.366 ( -2.912 1.753 -0.652) 3.461 3.430 ( -2.883 0.176 1.680) 3.342 3.459 ( 3.032 0.323 2.086) 3.694 3.506 ( 2.311 1.839 -0.962) 3.106 3.556 ( 2.958 -1.726 -0.789) 3.514 3.579 ( 4.268 -3.322 -1.363) 5.578 3.698 ( 3.202 -0.847 1.278) 3.550 3.734 ( 0.973 0.490 -2.767) 2.974 3.891 ( -2.373 -0.717 0.756) 2.592 3.922 ( -1.089 -0.665 2.691) 2.978 3.966 ( -4.354 -0.218 -2.614) 5.083 3.981 ( -0.493 -0.795 -0.591) 1.107 4.080 ( 1.000 0.437 -0.000) 1.091 4.130 ( 1.610 1.101 -1.423) 2.414 4.231 ( -0.298 2.008 0.711) 2.151 4.268 ( 0.226 1.658 -0.483) 1.741 4.303 ( -0.195 0.024 -0.095) 0.218 4.331 ( -0.155 -0.095 0.137) 0.228 4.361 ( -0.538 0.731 -0.001) 0.908 4.405 ( -0.076 0.255 1.466) 1.489 4.409 ( -1.296 1.210 -0.479) 1.837 4.465 ( -1.662 0.163 -0.570) 1.764 4.482 ( -0.998 0.592 0.391) 1.224 4.505 ( 0.699 0.251 0.232) 0.778 4.519 ( 0.372 -0.500 0.427) 0.755 4.588 ( 0.933 0.719 -0.894) 1.479 4.670 ( -0.205 -0.552 0.705) 0.919 4.721 ( 0.494 -1.165 -1.355) 1.854 4.850 ( -0.448 2.354 0.604) 2.472 4.911 ( 0.158 0.647 -1.213) 1.384 4.963 ( -1.368 0.860 0.227) 1.632 5.038 ( -0.291 0.770 0.633) 1.038 5.056 ( 0.872 0.307 0.243) 0.956 5.071 ( 0.362 1.219 0.609) 1.410 5.106 ( 0.134 0.829 -0.203) 0.864 5.173 ( 1.756 -1.165 -0.970) 2.320 5.178 ( -1.293 -0.138 1.182) 1.757 5.211 ( 0.928 -0.541 -1.317) 1.699 5.281 ( 4.383 -1.754 0.902) 4.806 5.306 ( 1.298 -0.686 -1.686) 2.236 5.371 ( -0.990 -1.738 1.691) 2.619 5.412 ( -1.483 -0.698 0.222) 1.654 5.486 ( -1.168 -0.557 -0.057) 1.296 5.502 ( -1.970 -0.532 -1.284) 2.411 5.570 ( -0.137 1.708 1.353) 2.183 5.659 ( 1.222 -0.487 -0.264) 1.342 5.763 ( -0.275 -1.131 0.996) 1.532 5.815 ( -1.481 -1.774 -2.478) 3.388 8.731 ( 0.157 0.937 0.398) 1.030 8.752 ( 0.364 0.511 0.191) 0.656 8.942 ( 0.396 0.283 0.148) 0.509 8.948 ( 0.499 0.456 -0.293) 0.737 8.979 ( -1.441 0.390 0.322) 1.527 9.008 ( -1.235 1.013 -0.020) 1.597 9.102 ( -1.017 0.402 0.037) 1.094 9.149 ( -0.370 0.252 -0.530) 0.694 9.174 ( 0.417 -0.693 -0.008) 0.809 9.179 ( 0.520 -0.358 0.429) 0.763 9.185 ( 0.112 -0.498 0.189) 0.545 9.205 ( 0.959 0.141 -0.084) 0.973 9.231 ( -0.322 -0.590 -0.605) 0.904 9.246 ( -0.208 0.053 -2.103) 2.114 9.281 ( 0.661 -0.920 1.626) 1.982 9.357 ( 1.236 -0.746 -3.319) 3.620 9.422 ( 1.345 -0.527 3.259) 3.565 9.475 ( 0.341 1.217 -1.286) 1.803 9.567 ( -1.145 -1.787 0.963) 2.331 9.582 ( -0.952 -1.854 -0.031) 2.084 9.670 ( -0.407 0.257 0.467) 0.671 9.698 ( 0.045 -0.050 -0.254) 0.262 9.926 ( -0.233 0.022 0.787) 0.821 9.970 ( 0.251 -0.372 -0.669) 0.806 ======================= Grid point 43 (21/40) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 0.022 10.106 6.475) 12.002 0.722 ( 2.927 13.273 6.932) 15.257 0.993 ( -2.736 7.555 6.060) 10.064 1.105 ( -1.840 2.655 -4.235) 5.326 1.209 ( 2.245 1.743 -3.680) 4.650 1.233 ( -0.139 3.313 -0.818) 3.415 1.259 ( 4.594 5.940 -5.419) 9.260 1.299 ( -3.010 2.571 0.500) 3.990 1.381 ( 0.769 1.640 0.391) 1.853 1.401 ( 0.792 2.881 -1.286) 3.253 1.424 ( -4.288 4.592 2.329) 6.701 1.441 ( 3.465 -1.667 -0.218) 3.852 1.544 ( 0.609 2.465 -1.466) 2.932 1.580 ( -2.355 -1.828 0.722) 3.067 1.609 ( 0.690 -4.462 -3.707) 5.842 1.672 ( 2.302 -1.897 0.538) 3.031 1.716 ( 1.514 -5.712 -3.855) 7.056 1.743 ( -4.727 0.455 -0.925) 4.838 1.825 ( 1.792 -2.555 1.998) 3.706 1.898 ( 1.390 -2.245 1.960) 3.289 1.947 ( 0.628 3.538 1.102) 3.758 1.976 ( -0.801 -0.840 -1.812) 2.152 2.037 ( -0.167 1.264 2.723) 3.007 2.069 ( -0.104 2.499 0.533) 2.557 2.124 ( 0.565 -2.668 -3.043) 4.086 2.193 ( -0.270 0.156 -1.271) 1.309 2.234 ( 0.277 0.847 0.208) 0.915 2.288 ( -2.530 -0.195 3.722) 4.505 2.321 ( 1.670 0.313 -4.544) 4.851 2.400 ( 1.250 -2.989 -0.061) 3.241 2.426 ( 1.334 0.642 0.184) 1.492 2.465 ( -4.225 1.001 -1.426) 4.570 2.510 ( 1.025 -1.646 0.790) 2.094 2.598 ( -1.426 1.608 -3.137) 3.803 2.642 ( -0.596 -1.293 5.173) 5.365 2.722 ( -0.992 0.698 1.969) 2.313 2.794 ( 1.042 0.533 -1.522) 1.920 2.805 ( -0.298 -2.574 0.078) 2.592 2.867 ( -0.777 0.603 1.203) 1.554 2.937 ( -2.122 -2.297 0.036) 3.127 2.969 ( 1.538 -2.438 1.702) 3.347 2.985 ( -2.181 0.081 -2.851) 3.590 3.053 ( 0.195 -2.068 -0.215) 2.088 3.085 ( -0.488 0.410 2.091) 2.186 3.177 ( 1.667 2.132 -1.080) 2.913 3.191 ( -2.087 -0.575 2.374) 3.213 3.244 ( 3.893 -0.273 1.024) 4.035 3.317 ( 0.272 -4.370 -0.110) 4.380 3.377 ( 1.212 -1.966 0.766) 2.433 3.401 ( -1.168 -0.912 1.725) 2.274 3.458 ( 1.280 -1.182 -0.940) 1.980 3.489 ( 1.066 -1.022 -2.228) 2.673 3.565 ( -2.099 3.283 0.564) 3.937 3.641 ( 0.427 0.302 3.886) 3.921 3.729 ( 0.738 0.562 -0.099) 0.933 3.765 ( 0.143 -0.111 -4.670) 4.673 3.821 ( 0.106 -2.470 2.211) 3.317 3.858 ( -1.105 -2.461 0.988) 2.873 3.913 ( -0.317 -1.675 -1.337) 2.166 3.927 ( 0.713 0.066 -1.467) 1.632 4.110 ( 0.777 0.353 -0.197) 0.876 4.126 ( -0.680 -0.118 -0.475) 0.838 4.276 ( -0.146 2.567 0.496) 2.619 4.301 ( 0.021 1.150 -0.104) 1.155 4.317 ( 0.650 0.358 0.124) 0.752 4.334 ( 0.215 0.683 0.191) 0.741 4.377 ( -0.727 1.804 0.440) 1.994 4.395 ( -0.434 0.284 1.480) 1.568 4.433 ( 0.721 0.545 -1.430) 1.692 4.453 ( -0.394 0.380 -0.934) 1.082 4.490 ( -0.414 0.270 1.508) 1.587 4.503 ( -0.563 -0.752 0.703) 1.173 4.527 ( -0.181 1.102 -0.387) 1.182 4.592 ( 0.171 -0.359 -1.397) 1.452 4.660 ( -0.040 -0.478 0.090) 0.488 4.696 ( -0.120 -1.587 -1.180) 1.981 4.902 ( 0.376 2.276 0.294) 2.325 4.911 ( 0.032 0.665 -0.022) 0.666 4.994 ( 0.636 2.334 1.026) 2.628 5.041 ( -0.514 0.563 0.206) 0.790 5.083 ( 0.298 0.435 0.203) 0.565 5.111 ( -0.097 0.581 0.788) 0.984 5.134 ( -0.319 1.070 -0.231) 1.141 5.167 ( 0.203 0.313 0.251) 0.449 5.173 ( 0.320 -0.776 0.252) 0.876 5.197 ( -0.012 -1.096 -1.993) 2.275 5.238 ( -2.142 -1.851 -1.075) 3.029 5.284 ( 0.595 -2.373 -1.982) 3.148 5.351 ( -0.531 -0.899 0.938) 1.404 5.362 ( -0.504 -0.540 0.335) 0.811 5.480 ( 1.557 0.994 1.056) 2.128 5.509 ( 0.543 0.037 0.873) 1.029 5.596 ( -0.433 0.850 0.063) 0.956 5.647 ( -0.402 -0.990 -0.672) 1.262 5.737 ( -0.235 -1.280 0.691) 1.473 5.778 ( 1.116 -2.177 -0.335) 2.469 8.749 ( -0.082 0.740 0.267) 0.790 8.771 ( 0.441 0.100 0.087) 0.461 8.950 ( -0.284 -0.110 0.212) 0.371 8.957 ( 0.247 0.095 0.060) 0.271 9.001 ( -1.831 1.893 -0.275) 2.648 9.012 ( 1.910 1.695 -0.259) 2.567 9.106 ( 0.077 0.951 0.141) 0.965 9.134 ( -0.577 0.260 -1.352) 1.493 9.168 ( 0.108 -0.996 -0.032) 1.002 9.169 ( -0.036 -1.155 -0.083) 1.158 9.185 ( -0.000 0.080 0.798) 0.802 9.209 ( -0.139 -0.321 -0.024) 0.350 9.213 ( -0.116 -0.028 -0.242) 0.270 9.228 ( 0.148 -0.123 -0.648) 0.675 9.287 ( 0.068 -0.207 0.407) 0.461 9.360 ( 1.424 -2.011 -1.728) 3.010 9.412 ( -1.301 -0.607 2.062) 2.513 9.487 ( 0.354 0.571 -0.762) 1.016 9.504 ( -0.484 -2.556 1.172) 2.853 9.556 ( -0.105 -1.292 -0.812) 1.529 9.678 ( 0.062 0.354 0.476) 0.596 9.695 ( 0.064 -0.149 -0.202) 0.259 9.933 ( 0.222 0.149 0.822) 0.864 9.961 ( 0.156 -0.604 -0.361) 0.720 ======================= Grid point 44 (22/40) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.326 5.265 7.085) 8.833 0.806 ( 3.793 12.675 4.311) 13.915 0.969 ( -2.846 4.830 -4.883) 7.435 1.078 ( -2.074 -0.299 1.784) 2.752 1.116 ( -6.290 5.403 0.095) 8.293 1.211 ( -0.416 4.673 -6.468) 7.991 1.237 ( -0.776 4.866 -0.552) 4.958 1.312 ( -0.999 1.688 -2.067) 2.850 1.361 ( 1.564 2.937 2.585) 4.214 1.411 ( -0.094 -1.520 -0.318) 1.555 1.415 ( -1.291 -0.442 -2.561) 2.902 1.463 ( 3.306 2.868 1.545) 4.642 1.542 ( 0.839 -1.947 1.840) 2.807 1.556 ( -4.128 -6.028 -2.340) 7.671 1.577 ( -1.129 0.597 0.266) 1.304 1.650 ( -1.310 0.052 0.704) 1.488 1.737 ( 2.438 -0.775 -1.057) 2.768 1.749 ( 2.502 4.529 0.091) 5.175 1.888 ( 0.155 -1.773 1.561) 2.367 1.901 ( -0.232 -1.859 -0.321) 1.901 1.961 ( 1.557 -2.177 -0.089) 2.678 1.980 ( 0.620 0.158 -1.344) 1.488 2.027 ( 0.231 0.740 -0.914) 1.199 2.078 ( -0.353 1.248 -0.442) 1.370 2.130 ( 0.682 1.150 0.047) 1.338 2.178 ( 0.299 0.561 -0.485) 0.800 2.233 ( -0.240 1.159 -2.610) 2.866 2.257 ( -3.309 0.816 1.192) 3.611 2.277 ( -1.210 0.241 -0.756) 1.447 2.383 ( -2.334 -1.255 -0.144) 2.654 2.394 ( -2.347 -3.784 1.133) 4.595 2.452 ( 1.586 0.739 -0.119) 1.754 2.504 ( -0.646 1.888 1.282) 2.372 2.563 ( -0.740 -1.070 -1.766) 2.193 2.676 ( 0.863 0.107 3.239) 3.353 2.721 ( -0.494 0.921 2.309) 2.535 2.825 ( 1.713 0.128 1.361) 2.191 2.827 ( 1.946 -3.120 -1.622) 4.019 2.859 ( -1.107 1.046 2.365) 2.813 2.920 ( 1.274 -1.227 -1.076) 2.070 2.990 ( 1.626 -1.370 -1.450) 2.574 3.027 ( 2.744 -1.927 3.070) 4.546 3.069 ( 1.874 -0.485 -0.686) 2.054 3.115 ( -0.311 -2.077 2.515) 3.277 3.132 ( -2.993 1.239 1.320) 3.498 3.193 ( 0.620 -1.953 -0.000) 2.049 3.268 ( -1.340 -2.474 -2.449) 3.730 3.329 ( -1.012 -6.390 0.571) 6.495 3.349 ( -0.655 -1.003 -1.548) 1.957 3.395 ( 0.706 -0.435 -2.029) 2.192 3.478 ( 0.604 2.355 -1.106) 2.671 3.514 ( 1.935 1.219 -0.443) 2.330 3.576 ( 0.477 3.160 3.136) 4.477 3.627 ( -3.331 0.571 2.438) 4.168 3.667 ( -3.492 1.543 -1.545) 4.118 3.766 ( 0.988 2.173 -2.552) 3.494 3.802 ( 0.124 -3.265 0.230) 3.275 3.853 ( -0.186 -1.013 0.824) 1.319 3.926 ( 1.172 -0.814 0.432) 1.490 4.015 ( 5.110 -4.080 -1.049) 6.622 4.097 ( -1.266 0.524 -0.257) 1.394 4.114 ( -0.388 0.042 -0.624) 0.736 4.280 ( 0.321 2.641 0.396) 2.690 4.297 ( -0.221 1.198 -0.219) 1.238 4.329 ( 0.254 0.062 -0.076) 0.272 4.333 ( -0.442 0.262 0.360) 0.627 4.371 ( -0.076 1.665 0.630) 1.782 4.403 ( 0.430 0.797 -0.004) 0.906 4.445 ( 1.757 0.519 -0.377) 1.871 4.468 ( 1.489 -0.227 -0.112) 1.511 4.485 ( -1.171 -0.452 1.808) 2.201 4.502 ( 0.202 -0.498 0.491) 0.728 4.514 ( -0.488 0.840 -0.319) 1.023 4.589 ( 0.293 0.098 -1.098) 1.141 4.658 ( -0.355 -0.655 0.191) 0.769 4.684 ( -0.234 -2.058 -0.817) 2.227 4.909 ( 0.336 2.064 0.097) 2.094 4.918 ( 0.299 1.327 -0.470) 1.440 5.016 ( -0.298 1.304 0.641) 1.483 5.041 ( 1.358 1.756 0.675) 2.320 5.084 ( -0.249 0.551 0.510) 0.791 5.095 ( -1.482 -1.056 -1.199) 2.180 5.108 ( -1.699 1.163 0.348) 2.088 5.165 ( -0.952 -0.238 -0.404) 1.062 5.175 ( 0.478 0.041 0.327) 0.580 5.193 ( 0.240 -0.598 0.827) 1.048 5.209 ( -0.499 -0.487 -0.503) 0.860 5.262 ( -0.536 -0.231 -1.442) 1.556 5.356 ( 0.793 -1.853 0.590) 2.100 5.368 ( 0.042 -0.765 0.652) 1.006 5.499 ( -0.338 0.601 -0.897) 1.131 5.539 ( 1.729 -0.811 0.114) 1.913 5.589 ( -0.729 0.717 1.550) 1.857 5.632 ( -0.286 -0.763 -0.814) 1.152 5.738 ( -0.092 -1.099 0.637) 1.274 5.796 ( 0.816 -3.155 -1.140) 3.453 8.747 ( -0.324 0.920 0.351) 1.037 8.773 ( -0.129 0.286 -0.367) 0.483 8.944 ( -0.264 0.220 0.080) 0.353 8.957 ( -0.548 0.240 0.096) 0.606 8.989 ( 0.921 0.887 0.151) 1.288 9.038 ( -0.011 0.373 -0.151) 0.403 9.115 ( 1.360 0.787 0.050) 1.572 9.129 ( 0.560 0.614 -0.393) 0.919 9.162 ( -0.350 -0.726 -0.170) 0.823 9.170 ( -0.022 -0.591 -0.070) 0.595 9.189 ( -0.091 0.126 0.690) 0.707 9.205 ( -0.188 0.410 -0.268) 0.525 9.212 ( 0.254 -0.201 -0.279) 0.427 9.227 ( -0.048 -0.348 -0.336) 0.486 9.274 ( -1.060 0.483 -0.247) 1.191 9.363 ( -0.151 -2.662 -1.545) 3.081 9.400 ( -0.708 0.763 1.348) 1.703 9.494 ( 0.780 -0.250 -0.786) 1.135 9.518 ( 0.561 -2.577 1.807) 3.197 9.544 ( -0.479 -1.984 -0.491) 2.100 9.681 ( -0.090 0.235 0.362) 0.441 9.695 ( 0.077 -0.073 -0.242) 0.265 9.939 ( -0.137 0.234 0.464) 0.537 9.961 ( 0.079 -0.547 -0.486) 0.735 ======================= Grid point 45 (23/40) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -5.081 0.077 4.080) 6.517 0.818 ( -6.888 5.887 -3.271) 9.633 0.937 ( 3.729 7.526 4.410) 9.487 1.043 ( 4.125 1.126 -2.508) 4.957 1.073 ( 1.085 8.610 4.168) 9.627 1.172 ( 0.330 0.735 -6.695) 6.743 1.227 ( -0.190 3.013 -1.160) 3.234 1.287 ( 2.114 1.207 -5.666) 6.167 1.350 ( -2.423 1.480 0.578) 2.897 1.364 ( 0.481 0.739 -1.274) 1.549 1.430 ( -2.014 1.495 -0.746) 2.617 1.474 ( -0.086 -1.077 -4.465) 4.594 1.509 ( -2.888 4.470 4.238) 6.803 1.592 ( 2.626 -2.159 3.291) 4.731 1.619 ( 2.266 -1.370 1.928) 3.276 1.641 ( 0.943 1.391 3.156) 3.576 1.769 ( -0.456 1.239 1.963) 2.366 1.784 ( 1.460 0.113 -0.635) 1.596 1.843 ( -1.868 -1.832 -2.673) 3.741 1.907 ( -0.816 -0.342 -0.444) 0.990 1.971 ( -1.318 -0.164 2.516) 2.845 1.989 ( 0.704 -0.190 -2.059) 2.184 2.018 ( 0.713 0.331 -2.879) 2.985 2.092 ( 1.795 1.028 -0.474) 2.122 2.125 ( -0.300 1.894 -0.953) 2.142 2.179 ( -2.177 0.665 -1.107) 2.531 2.191 ( 0.973 0.782 -1.217) 1.744 2.248 ( 2.716 0.345 -0.943) 2.895 2.280 ( -0.213 1.135 1.370) 1.792 2.366 ( 0.283 -0.688 1.020) 1.262 2.373 ( -0.326 -4.382 1.534) 4.654 2.446 ( -0.772 -2.185 -1.432) 2.724 2.528 ( 0.301 2.157 2.377) 3.224 2.562 ( 1.470 -0.921 0.846) 1.930 2.695 ( -0.746 2.112 0.042) 2.240 2.747 ( 0.979 -2.246 4.623) 5.232 2.832 ( -1.820 0.019 1.588) 2.415 2.843 ( 0.252 -1.903 -1.185) 2.256 2.882 ( 1.084 -2.460 3.018) 4.042 2.940 ( 0.039 -1.104 0.027) 1.105 3.001 ( -0.090 -0.967 0.316) 1.021 3.030 ( -1.509 0.629 -2.941) 3.365 3.084 ( 1.304 -0.861 0.828) 1.769 3.109 ( -0.373 0.077 -1.273) 1.328 3.135 ( -2.093 -1.786 3.616) 4.543 3.169 ( -0.981 -2.661 1.185) 3.074 3.275 ( -0.236 -2.401 -2.537) 3.501 3.284 ( 0.708 -6.109 -1.231) 6.272 3.332 ( -0.730 -0.803 -1.729) 2.041 3.397 ( 1.109 -1.264 -1.923) 2.555 3.495 ( -0.515 2.052 1.620) 2.665 3.513 ( 1.159 2.215 -0.596) 2.570 3.560 ( -3.141 1.717 -2.018) 4.110 3.578 ( -0.939 3.360 -1.445) 3.776 3.655 ( 1.306 2.904 3.859) 5.003 3.766 ( 0.422 2.222 -1.708) 2.835 3.846 ( 2.492 -3.295 2.040) 4.608 3.879 ( 1.344 -1.629 2.083) 2.966 3.934 ( -1.064 -1.046 -0.233) 1.510 4.032 ( -1.588 -4.255 -3.448) 5.703 4.084 ( 0.219 1.155 0.191) 1.191 4.115 ( 0.833 -0.296 -0.346) 0.949 4.283 ( -0.219 2.177 -0.022) 2.188 4.295 ( 0.002 1.309 -0.032) 1.309 4.320 ( -0.545 0.319 -0.075) 0.636 4.336 ( 0.133 0.207 -0.175) 0.302 4.379 ( 0.393 1.154 0.615) 1.366 4.410 ( 0.172 1.106 -0.272) 1.151 4.452 ( -1.440 -0.419 0.709) 1.659 4.486 ( -0.092 -0.732 0.857) 1.131 4.491 ( 0.496 0.159 0.468) 0.700 4.503 ( -0.169 0.361 -0.473) 0.619 4.509 ( -0.154 0.206 0.471) 0.536 4.591 ( 0.599 0.380 -0.983) 1.212 4.659 ( 0.459 -0.327 0.388) 0.684 4.685 ( 0.740 -1.772 -0.539) 1.995 4.913 ( -0.572 2.408 -0.139) 2.479 4.922 ( 1.005 1.675 -0.233) 1.967 5.007 ( -0.480 0.517 0.478) 0.852 5.046 ( -1.421 0.321 -1.081) 1.815 5.073 ( -0.990 0.959 0.367) 1.426 5.085 ( 0.854 1.198 0.305) 1.502 5.096 ( 0.765 -0.081 0.673) 1.022 5.146 ( -0.364 0.575 -0.346) 0.764 5.179 ( -0.139 -0.681 0.010) 0.695 5.194 ( -0.044 -1.073 -0.605) 1.233 5.224 ( 0.994 0.909 1.749) 2.208 5.267 ( 1.400 -0.115 0.076) 1.407 5.359 ( -1.267 -1.358 1.075) 2.146 5.383 ( 1.161 -1.857 -0.073) 2.192 5.488 ( 0.149 0.455 -0.985) 1.096 5.531 ( -1.690 -1.901 -1.833) 3.135 5.591 ( -0.255 1.002 1.759) 2.040 5.633 ( 0.664 -0.373 -0.250) 0.802 5.739 ( -0.186 -1.078 0.641) 1.268 5.794 ( -0.081 -3.024 -1.536) 3.392 8.744 ( -0.117 0.881 0.267) 0.928 8.766 ( -0.220 0.423 -0.563) 0.738 8.943 ( 0.127 0.446 0.142) 0.485 8.950 ( -0.104 0.331 0.043) 0.350 9.014 ( -0.202 0.507 0.339) 0.643 9.020 ( 0.110 -0.024 -0.105) 0.154 9.137 ( -0.148 -0.110 0.214) 0.283 9.148 ( 0.735 -0.116 0.177) 0.765 9.154 ( 0.113 0.844 0.099) 0.857 9.165 ( -0.276 0.180 -0.424) 0.537 9.189 ( -0.500 0.175 0.592) 0.794 9.199 ( -0.087 0.275 0.165) 0.332 9.222 ( 0.119 -0.940 -0.467) 1.056 9.229 ( 1.368 -0.351 -0.617) 1.542 9.260 ( 0.073 0.366 -0.216) 0.432 9.340 ( -0.514 -2.293 -2.313) 3.297 9.403 ( -0.113 0.940 1.993) 2.207 9.500 ( 0.166 0.007 -1.042) 1.055 9.532 ( -0.739 -3.558 1.094) 3.795 9.540 ( 0.688 -1.196 0.358) 1.426 9.679 ( -0.239 0.224 0.284) 0.433 9.695 ( 0.071 -0.163 -0.256) 0.312 9.934 ( -0.471 0.265 0.226) 0.586 9.959 ( 0.136 -0.604 -0.540) 0.821 ======================= Grid point 46 (24/40) ======================= q-point: (-0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -2.696 7.130 5.112) 9.178 0.697 ( -4.533 10.799 3.530) 12.233 1.029 ( 1.637 2.138 1.908) 3.300 1.116 ( -0.092 2.495 0.619) 2.572 1.161 ( 3.291 2.733 -2.716) 5.067 1.185 ( 4.600 2.239 -1.962) 5.480 1.220 ( 4.419 5.220 -3.748) 7.799 1.307 ( 0.239 3.151 -1.314) 3.422 1.330 ( 1.918 7.279 1.850) 7.752 1.389 ( -0.782 1.814 -1.307) 2.368 1.424 ( 1.103 -1.359 -0.705) 1.887 1.438 ( 2.556 2.311 -2.616) 4.326 1.500 ( 0.947 5.895 1.927) 6.274 1.626 ( -0.690 -3.554 1.155) 3.801 1.640 ( -0.348 -2.585 1.857) 3.202 1.693 ( -5.943 1.093 -3.224) 6.849 1.706 ( 2.487 -4.155 -1.966) 5.226 1.787 ( -1.413 -2.828 2.124) 3.809 1.836 ( 2.191 -2.844 0.115) 3.592 1.868 ( -2.419 -0.892 -1.817) 3.154 1.943 ( -1.534 2.373 1.863) 3.385 1.997 ( -0.569 3.471 -0.850) 3.618 2.016 ( 1.184 -0.074 0.096) 1.191 2.085 ( -1.287 0.124 -0.577) 1.416 2.133 ( 0.352 -0.583 -1.292) 1.461 2.178 ( 2.342 -0.325 -1.015) 2.573 2.210 ( 0.990 0.857 1.397) 1.915 2.287 ( 2.711 -0.178 -2.949) 4.010 2.310 ( 0.022 1.357 2.368) 2.730 2.368 ( 0.974 -0.386 0.424) 1.131 2.419 ( 0.377 -0.322 -2.344) 2.396 2.436 ( 3.591 -4.354 1.189) 5.768 2.523 ( -1.503 0.695 0.771) 1.827 2.611 ( 1.444 -0.787 1.592) 2.288 2.658 ( -2.825 1.660 1.002) 3.427 2.761 ( -1.873 -1.464 -0.656) 2.466 2.788 ( -1.395 -1.529 1.208) 2.397 2.835 ( -1.609 -1.740 -0.381) 2.400 2.906 ( -2.202 -1.354 2.787) 3.801 2.923 ( -0.270 -4.423 3.256) 5.499 2.991 ( -1.020 -1.014 -3.257) 3.560 3.024 ( 1.451 1.165 0.865) 2.051 3.052 ( -1.681 1.821 0.543) 2.537 3.120 ( -1.002 1.254 -2.820) 3.245 3.144 ( 2.119 -1.604 3.131) 4.107 3.158 ( -0.053 -0.585 -0.108) 0.597 3.220 ( -2.075 -0.823 1.007) 2.449 3.319 ( 0.868 -7.365 -1.326) 7.533 3.335 ( 2.766 -1.441 0.079) 3.120 3.396 ( -1.320 0.369 0.416) 1.432 3.467 ( -1.983 1.830 0.406) 2.729 3.500 ( -0.092 -2.124 -3.160) 3.809 3.565 ( 3.316 1.766 2.256) 4.382 3.592 ( 0.986 3.462 -0.024) 3.600 3.706 ( 1.569 1.539 1.365) 2.587 3.757 ( 0.314 1.107 -1.919) 2.238 3.857 ( -4.095 -1.979 0.210) 4.553 3.891 ( -0.453 -2.779 1.254) 3.082 3.925 ( 0.299 -2.677 0.308) 2.712 3.960 ( -2.029 -1.681 -2.881) 3.904 4.093 ( 0.590 0.849 -0.116) 1.040 4.131 ( 0.732 -0.432 -0.698) 1.100 4.278 ( -0.280 2.327 0.202) 2.352 4.297 ( 0.305 1.247 -0.031) 1.284 4.311 ( -0.165 0.604 -0.087) 0.632 4.334 ( -0.231 0.385 0.089) 0.458 4.381 ( -0.191 1.200 -0.001) 1.215 4.412 ( -1.386 0.573 1.858) 2.388 4.429 ( 0.208 0.720 -0.850) 1.133 4.469 ( -0.831 -0.078 -0.232) 0.867 4.491 ( -0.556 0.165 0.845) 1.025 4.506 ( -0.309 -0.652 1.068) 1.289 4.519 ( 0.972 1.313 -0.096) 1.637 4.596 ( 0.408 -0.037 -1.142) 1.213 4.663 ( -0.155 -0.073 -0.240) 0.295 4.697 ( 0.729 -1.214 -0.943) 1.702 4.900 ( -0.387 2.423 -0.048) 2.454 4.927 ( -0.914 0.940 -0.421) 1.377 4.985 ( -0.387 1.423 0.276) 1.500 5.052 ( -0.827 0.607 0.722) 1.254 5.061 ( 1.483 0.120 0.237) 1.506 5.100 ( 0.412 1.571 0.654) 1.751 5.126 ( 1.206 0.905 0.165) 1.517 5.153 ( 1.296 -0.658 -1.037) 1.785 5.175 ( -0.567 -0.311 0.909) 1.116 5.195 ( 0.624 -0.975 -0.850) 1.436 5.251 ( 1.609 -1.064 0.698) 2.052 5.285 ( -0.522 -1.318 -1.384) 1.981 5.346 ( -0.143 -0.865 1.087) 1.396 5.389 ( -0.956 -1.565 0.038) 1.834 5.479 ( -1.067 -0.054 -0.965) 1.440 5.495 ( -0.023 -0.261 0.313) 0.408 5.597 ( 0.090 1.146 0.611) 1.301 5.647 ( 0.616 -0.716 -0.138) 0.954 5.738 ( -0.348 -1.252 0.694) 1.473 5.776 ( -0.518 -2.114 -1.117) 2.447 8.747 ( 0.190 0.676 0.178) 0.724 8.762 ( 0.210 0.371 -0.119) 0.442 8.948 ( 0.169 0.301 0.114) 0.364 8.953 ( 0.354 0.230 0.100) 0.434 8.995 ( -0.438 1.245 0.054) 1.321 9.031 ( -0.343 1.118 -0.150) 1.179 9.115 ( -1.242 0.874 0.035) 1.519 9.154 ( -0.406 0.066 -0.899) 0.989 9.161 ( 0.495 -0.374 0.243) 0.666 9.165 ( 0.399 -0.808 0.077) 0.904 9.183 ( -0.274 0.086 0.565) 0.634 9.206 ( 0.566 0.009 -0.053) 0.569 9.217 ( -0.244 -0.853 -0.334) 0.948 9.239 ( -0.369 -0.813 -0.814) 1.208 9.271 ( 0.842 -0.076 0.267) 0.887 9.336 ( 1.716 -1.526 -2.026) 3.062 9.415 ( -0.421 -0.161 2.541) 2.580 9.491 ( -0.195 0.128 -0.851) 0.882 9.519 ( -1.129 -2.368 0.642) 2.700 9.554 ( 0.550 -1.137 -0.229) 1.283 9.676 ( -0.206 0.345 0.348) 0.531 9.695 ( 0.078 -0.239 -0.202) 0.323 9.927 ( -0.266 0.184 0.518) 0.610 9.960 ( 0.209 -0.661 -0.418) 0.809 ======================= Grid point 47 (25/40) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -0.898 8.663 2.111) 8.961 0.937 ( 6.238 6.077 2.074) 8.953 1.100 ( -1.590 -0.818 0.046) 1.788 1.130 ( 2.769 3.259 0.308) 4.288 1.192 ( -1.562 2.080 1.064) 2.811 1.271 ( 0.904 -1.940 -3.418) 4.033 1.325 ( 0.924 1.299 -0.464) 1.660 1.368 ( -1.467 0.330 -0.769) 1.689 1.376 ( 0.717 1.658 -1.858) 2.592 1.420 ( 0.436 -2.793 -1.298) 3.111 1.428 ( -3.031 -2.817 2.324) 4.745 1.457 ( 2.201 2.099 -1.769) 3.519 1.481 ( -3.089 1.625 -0.790) 3.579 1.569 ( -2.699 -0.550 -4.774) 5.512 1.595 ( 0.974 -3.685 -2.716) 4.680 1.614 ( 1.534 -4.038 -2.839) 5.168 1.740 ( 0.188 6.390 1.690) 6.612 1.775 ( -1.383 0.802 0.115) 1.603 1.803 ( 3.790 2.023 1.706) 4.622 1.871 ( 2.546 -1.209 2.088) 3.508 1.943 ( -3.864 -0.950 -1.896) 4.408 1.963 ( -0.193 -1.474 -1.156) 1.883 2.056 ( -0.946 0.733 -0.042) 1.198 2.077 ( -1.120 -1.641 -1.907) 2.753 2.171 ( 0.892 5.837 4.033) 7.151 2.211 ( -0.701 1.331 1.103) 1.866 2.237 ( -0.671 -0.632 1.236) 1.542 2.258 ( 0.756 -2.336 3.469) 4.250 2.333 ( 1.342 -0.151 0.212) 1.367 2.343 ( -0.349 -1.482 0.231) 1.540 2.433 ( 0.763 0.538 -1.065) 1.416 2.456 ( 0.090 -1.496 -1.116) 1.868 2.531 ( -1.098 2.541 0.683) 2.851 2.579 ( -1.423 -2.412 1.733) 3.293 2.669 ( -0.830 3.510 -0.826) 3.700 2.738 ( -0.764 -1.657 0.402) 1.868 2.763 ( 0.443 0.083 1.260) 1.338 2.793 ( 1.775 -1.318 0.508) 2.268 2.861 ( 1.702 -0.469 -1.085) 2.072 2.882 ( 0.628 -2.529 -0.909) 2.760 2.963 ( -1.806 1.954 0.295) 2.677 3.003 ( -1.519 -1.164 -1.657) 2.532 3.022 ( -2.334 1.965 0.972) 3.202 3.102 ( -1.875 -1.685 0.565) 2.584 3.133 ( -0.114 -1.706 1.746) 2.444 3.187 ( -0.179 -5.149 1.606) 5.397 3.236 ( 1.723 2.542 -0.397) 3.097 3.255 ( 3.612 0.506 0.388) 3.667 3.350 ( 1.188 -1.018 0.075) 1.566 3.363 ( -0.784 -2.258 -1.036) 2.605 3.467 ( 2.077 1.181 -0.414) 2.425 3.484 ( 2.192 -0.298 -0.458) 2.259 3.629 ( -2.086 3.017 0.353) 3.685 3.656 ( -0.810 0.454 1.423) 1.699 3.732 ( -1.979 -0.282 -0.455) 2.050 3.749 ( -2.005 -1.999 -0.977) 2.995 3.792 ( 0.616 0.524 0.828) 1.157 3.818 ( 1.410 -1.736 1.212) 2.543 3.900 ( 0.595 0.319 -1.591) 1.728 3.916 ( 0.786 -1.033 -1.375) 1.891 4.119 ( 0.358 0.492 -0.211) 0.644 4.125 ( -0.134 -0.098 -0.248) 0.299 4.310 ( -0.002 0.807 0.066) 0.810 4.314 ( 0.078 0.216 0.004) 0.230 4.328 ( 0.131 0.889 0.758) 1.175 4.341 ( -0.282 -0.201 1.093) 1.147 4.408 ( -0.167 1.188 0.160) 1.210 4.411 ( 0.232 1.275 -0.535) 1.402 4.438 ( 0.489 -0.056 -0.417) 0.645 4.448 ( -0.262 -0.831 -0.721) 1.131 4.489 ( -0.775 -0.104 1.590) 1.772 4.492 ( -0.407 -0.380 1.111) 1.243 4.552 ( -0.102 1.424 -1.043) 1.768 4.577 ( 0.082 -1.119 -1.435) 1.822 4.657 ( -0.267 0.236 -0.687) 0.774 4.670 ( -0.473 -1.100 -1.089) 1.618 4.925 ( 0.237 0.818 0.032) 0.852 4.931 ( 0.117 0.453 -0.115) 0.482 5.039 ( 0.800 1.941 1.033) 2.340 5.051 ( -0.622 0.397 0.748) 1.051 5.084 ( 0.225 0.171 0.302) 0.413 5.108 ( 0.031 -1.342 -0.140) 1.349 5.150 ( -0.296 0.592 0.083) 0.667 5.160 ( -0.046 -0.358 -0.055) 0.365 5.171 ( -0.227 0.545 0.654) 0.881 5.190 ( 0.570 -0.726 -0.176) 0.940 5.214 ( -1.377 0.212 -1.051) 1.745 5.239 ( 0.241 -1.989 -0.891) 2.193 5.349 ( -0.295 0.260 -0.233) 0.457 5.355 ( -0.192 -0.308 -0.314) 0.480 5.497 ( 1.038 0.727 1.092) 1.674 5.507 ( 0.787 -0.301 1.097) 1.383 5.611 ( -0.431 0.827 -0.212) 0.956 5.628 ( -0.435 -0.961 -0.427) 1.138 5.722 ( -0.038 0.008 0.244) 0.247 5.739 ( 0.308 -1.642 -0.198) 1.683 8.761 ( 0.129 0.531 0.195) 0.580 8.769 ( 0.332 -0.299 0.084) 0.455 8.952 ( -0.156 0.278 0.280) 0.424 8.957 ( -0.034 -0.172 0.139) 0.224 9.035 ( -1.117 1.374 -0.657) 1.888 9.040 ( 0.784 0.953 -0.632) 1.386 9.124 ( 0.066 0.769 -0.208) 0.800 9.133 ( -0.220 -0.327 -0.880) 0.964 9.146 ( -0.255 -0.781 -0.100) 0.828 9.151 ( 0.274 -0.792 -0.219) 0.867 9.188 ( -0.028 0.300 0.597) 0.669 9.197 ( 0.057 -0.654 0.149) 0.673 9.217 ( 0.075 0.395 0.258) 0.478 9.225 ( 0.134 -0.331 0.219) 0.419 9.290 ( 0.496 0.730 -0.243) 0.916 9.317 ( 0.647 -2.040 -0.614) 2.226 9.419 ( -0.560 1.091 1.699) 2.095 9.451 ( -0.396 -2.276 1.906) 2.995 9.509 ( -0.208 1.127 -1.645) 2.005 9.531 ( -0.241 -1.244 -1.405) 1.892 9.684 ( 0.051 0.344 0.241) 0.423 9.691 ( 0.088 -0.293 0.009) 0.306 9.938 ( 0.210 0.428 0.494) 0.686 9.949 ( 0.159 -0.660 0.041) 0.681 ======================= Grid point 48 (26/40) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -4.211 5.606 2.045) 7.303 0.940 ( -5.380 -4.296 -2.244) 7.241 1.077 ( 0.430 12.023 2.680) 12.326 1.142 ( 0.707 6.698 0.520) 6.756 1.221 ( -3.550 -0.822 -4.133) 5.510 1.229 ( 1.733 3.439 -3.537) 5.228 1.306 ( -2.043 -3.746 -1.973) 4.700 1.332 ( -1.506 -1.452 -1.563) 2.611 1.343 ( -2.365 -2.113 -1.541) 3.526 1.372 ( -1.757 1.233 0.100) 2.149 1.386 ( 0.259 -3.064 -0.923) 3.210 1.463 ( -0.024 -3.344 1.980) 3.886 1.492 ( 0.808 1.738 -0.631) 2.018 1.528 ( 2.171 0.743 0.519) 2.352 1.620 ( 0.086 1.555 0.659) 1.691 1.646 ( 2.333 -0.492 0.779) 2.509 1.727 ( -0.832 1.330 0.510) 1.650 1.785 ( -0.997 -2.519 -0.533) 2.762 1.875 ( 2.018 1.663 0.516) 2.666 1.900 ( 3.223 0.489 -1.446) 3.567 1.937 ( 1.527 -0.199 1.369) 2.060 1.958 ( 0.610 -1.311 -3.382) 3.678 2.042 ( 0.648 0.820 0.793) 1.312 2.064 ( 0.988 -1.536 -0.477) 1.887 2.179 ( -1.168 1.483 1.024) 2.147 2.202 ( -1.830 -0.772 1.044) 2.244 2.221 ( -0.506 2.804 1.165) 3.078 2.277 ( -1.994 -1.216 0.930) 2.514 2.320 ( -1.835 2.923 -0.835) 3.551 2.345 ( -0.116 0.191 0.870) 0.898 2.386 ( -3.712 0.718 -0.197) 3.786 2.430 ( -1.216 -2.821 1.923) 3.624 2.536 ( 0.378 1.356 1.110) 1.793 2.559 ( -0.321 -0.183 0.289) 0.468 2.678 ( 0.573 1.693 2.069) 2.734 2.742 ( 1.191 -2.103 -1.203) 2.700 2.771 ( -0.647 0.161 -0.606) 0.901 2.807 ( 0.459 -1.718 -0.990) 2.035 2.887 ( 0.878 0.952 0.292) 1.328 2.911 ( 2.715 -1.251 -0.119) 2.992 2.964 ( 1.253 1.708 1.251) 2.460 3.027 ( 2.967 -2.500 1.214) 4.065 3.039 ( 1.933 1.305 1.661) 2.863 3.083 ( -0.561 -1.745 0.475) 1.894 3.141 ( 0.183 0.261 1.355) 1.392 3.185 ( -0.651 -3.877 0.416) 3.954 3.193 ( -4.357 0.664 -0.648) 4.454 3.235 ( -4.393 -2.856 -0.585) 5.273 3.347 ( 1.129 0.688 -2.652) 2.963 3.371 ( 0.679 -1.649 -2.821) 3.337 3.515 ( 1.714 1.319 -0.830) 2.316 3.528 ( 1.499 0.028 -1.393) 2.047 3.631 ( -0.161 2.910 1.900) 3.479 3.655 ( 0.123 1.996 2.343) 3.081 3.680 ( -1.714 -1.086 1.013) 2.267 3.715 ( 0.306 -3.870 -0.277) 3.892 3.817 ( 1.106 2.310 0.008) 2.562 3.852 ( 0.418 -0.107 0.419) 0.601 3.910 ( 1.454 -0.140 -1.517) 2.107 3.943 ( 2.219 -3.108 -1.246) 4.016 4.109 ( -0.895 0.529 -0.340) 1.094 4.115 ( -0.677 -0.076 -0.340) 0.761 4.313 ( 0.071 0.687 0.122) 0.701 4.315 ( -0.066 0.466 0.371) 0.600 4.333 ( -0.026 0.338 0.141) 0.368 4.336 ( -0.507 0.073 0.565) 0.763 4.408 ( -0.243 2.061 0.392) 2.112 4.422 ( 0.970 1.137 -0.610) 1.614 4.439 ( 0.331 -0.885 -0.336) 1.003 4.452 ( 0.595 -1.449 -0.285) 1.592 4.484 ( -0.500 0.293 1.723) 1.818 4.492 ( -0.304 -0.485 1.247) 1.372 4.543 ( 0.133 1.949 -0.836) 2.125 4.577 ( 0.735 -1.335 -1.147) 1.908 4.649 ( -0.210 -0.188 -0.115) 0.304 4.654 ( -0.351 -0.853 -0.336) 0.982 4.934 ( 0.474 0.695 -0.261) 0.880 4.937 ( 0.572 0.385 -0.289) 0.747 5.040 ( -0.839 1.195 0.368) 1.506 5.058 ( 0.042 -0.601 0.662) 0.895 5.091 ( 0.732 1.518 0.764) 1.851 5.104 ( -0.479 0.580 -0.592) 0.957 5.129 ( -1.628 1.032 0.243) 1.942 5.153 ( -0.174 -1.520 0.261) 1.552 5.168 ( -0.340 0.337 0.044) 0.481 5.184 ( -0.435 -0.891 -0.441) 1.085 5.214 ( 1.196 1.199 0.115) 1.698 5.245 ( 0.716 -1.611 -0.409) 1.809 5.337 ( -0.357 0.228 0.176) 0.458 5.352 ( -0.163 -0.955 -0.080) 0.972 5.510 ( -0.314 0.684 -0.255) 0.794 5.525 ( 0.112 -0.771 0.124) 0.789 5.604 ( -0.220 0.801 0.592) 1.021 5.618 ( -0.044 -0.724 -0.177) 0.746 5.725 ( 0.127 0.055 0.217) 0.257 5.745 ( 0.355 -1.973 -0.442) 2.053 8.763 ( -0.107 0.702 0.042) 0.711 8.773 ( 0.001 -0.324 -0.259) 0.415 8.951 ( -0.062 0.477 0.247) 0.540 8.958 ( -0.067 -0.162 0.252) 0.307 9.012 ( -0.454 1.323 -0.169) 1.409 9.034 ( -0.861 -0.788 -0.334) 1.214 9.130 ( 0.855 0.699 -0.066) 1.106 9.139 ( -0.121 0.209 0.006) 0.242 9.150 ( 1.231 -0.205 -0.421) 1.317 9.160 ( 0.846 -0.623 -0.267) 1.084 9.191 ( 0.004 0.240 0.352) 0.426 9.201 ( 0.207 -0.702 -0.055) 0.734 9.215 ( -0.344 0.609 0.064) 0.702 9.224 ( -0.357 -0.231 0.084) 0.433 9.288 ( -0.438 1.027 -0.705) 1.320 9.316 ( -0.224 -2.036 -0.989) 2.274 9.422 ( -0.327 1.594 1.801) 2.427 9.463 ( -0.004 -2.668 2.119) 3.407 9.498 ( 0.259 0.636 -1.150) 1.340 9.517 ( -0.115 -1.222 -1.116) 1.659 9.686 ( -0.046 0.312 0.137) 0.345 9.692 ( 0.019 -0.260 -0.068) 0.270 9.943 ( -0.020 0.276 0.203) 0.343 9.950 ( 0.019 -0.490 -0.156) 0.515 ======================= Grid point 49 (27/40) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -2.661 2.892 0.702) 3.992 0.835 ( -1.052 -3.377 -3.012) 4.646 1.061 ( -4.161 5.942 -3.192) 7.925 1.142 ( -0.393 -1.891 -6.006) 6.309 1.154 ( 3.953 8.722 2.123) 9.808 1.247 ( -1.430 5.978 0.922) 6.215 1.283 ( 2.465 2.815 -1.363) 3.982 1.309 ( 0.358 -3.547 -1.691) 3.946 1.329 ( 3.042 0.306 -0.887) 3.183 1.364 ( 0.432 0.926 0.485) 1.131 1.403 ( 1.223 -5.190 -0.254) 5.338 1.433 ( -0.466 -2.992 -1.829) 3.537 1.555 ( 1.023 1.453 1.862) 2.574 1.575 ( 0.957 -0.212 1.392) 1.703 1.625 ( -0.177 1.474 2.049) 2.530 1.660 ( -1.428 -1.816 1.630) 2.827 1.721 ( 0.766 0.535 1.197) 1.519 1.775 ( -0.578 -2.933 -0.530) 3.036 1.882 ( -1.515 4.341 -2.160) 5.080 1.932 ( -1.311 0.436 -0.355) 1.426 1.952 ( 1.427 0.080 1.139) 1.828 1.980 ( 2.212 -1.454 0.644) 2.724 2.052 ( 0.489 2.340 -2.060) 3.156 2.088 ( 0.593 -1.123 -1.694) 2.117 2.175 ( -1.591 1.967 -0.250) 2.542 2.188 ( 1.433 0.730 0.965) 1.876 2.196 ( -4.292 0.286 -0.124) 4.303 2.227 ( 2.086 -2.940 1.120) 3.775 2.306 ( -0.567 1.514 0.082) 1.619 2.341 ( -0.019 -1.502 0.567) 1.605 2.359 ( 0.481 3.090 2.228) 3.840 2.422 ( -0.866 -1.356 1.177) 1.993 2.535 ( -0.024 0.175 0.156) 0.236 2.565 ( -0.012 -0.876 -0.014) 0.876 2.705 ( -0.242 0.549 4.324) 4.365 2.748 ( -0.088 0.475 -0.430) 0.646 2.778 ( 1.046 -1.405 0.703) 1.888 2.821 ( 1.792 -2.658 -1.045) 3.372 2.876 ( -2.695 2.467 0.058) 3.654 2.926 ( -2.447 -1.811 -0.802) 3.148 2.986 ( 0.278 0.686 0.647) 0.983 3.035 ( 0.354 -2.597 -1.139) 2.858 3.091 ( 0.556 0.695 0.624) 1.086 3.093 ( 1.060 1.748 0.019) 2.044 3.119 ( -1.545 -0.428 1.911) 2.494 3.156 ( -0.583 1.025 1.916) 2.250 3.168 ( -0.023 -4.219 -0.425) 4.240 3.210 ( 0.907 -3.786 0.311) 3.906 3.337 ( 0.057 0.609 -3.539) 3.591 3.361 ( 0.813 -1.983 -3.112) 3.779 3.531 ( 1.088 1.527 1.134) 2.191 3.541 ( 1.247 0.537 -0.471) 1.437 3.593 ( -3.123 2.308 -2.023) 4.379 3.627 ( -2.989 0.082 -1.511) 3.350 3.706 ( 1.412 2.451 3.740) 4.689 3.752 ( 1.517 -2.618 1.629) 3.436 3.837 ( 0.587 1.459 0.426) 1.629 3.855 ( -0.117 -0.404 0.168) 0.453 3.917 ( -0.154 -0.381 -1.694) 1.744 3.948 ( -0.525 -3.747 -2.709) 4.653 4.102 ( 0.328 0.643 0.156) 0.739 4.110 ( 0.478 -0.258 0.030) 0.544 4.310 ( -0.169 0.740 0.113) 0.768 4.313 ( -0.383 0.377 0.165) 0.563 4.328 ( -0.200 0.586 0.005) 0.619 4.338 ( 0.113 -0.139 0.059) 0.188 4.404 ( -0.186 1.590 0.208) 1.614 4.430 ( 0.123 0.233 -0.825) 0.866 4.439 ( -0.379 -0.205 0.615) 0.751 4.462 ( 0.113 -1.452 0.354) 1.499 4.490 ( -0.195 0.194 1.499) 1.524 4.498 ( -0.278 -0.625 1.392) 1.551 4.546 ( 0.435 2.473 -0.474) 2.556 4.584 ( 0.510 -1.232 -1.040) 1.691 4.656 ( 0.824 -0.018 0.356) 0.898 4.660 ( 0.929 -0.664 0.265) 1.172 4.943 ( 0.372 0.937 -0.125) 1.016 4.948 ( 0.528 0.544 -0.105) 0.766 5.021 ( -0.879 0.951 -0.127) 1.301 5.039 ( -1.361 -0.798 -0.764) 1.753 5.091 ( -0.896 0.768 -0.183) 1.195 5.096 ( 0.091 0.251 -0.141) 0.302 5.122 ( 0.548 1.770 0.852) 2.039 5.151 ( -0.343 -1.103 0.021) 1.155 5.164 ( 0.223 0.377 0.041) 0.440 5.179 ( 0.038 -0.738 -0.470) 0.876 5.248 ( 1.092 1.316 1.408) 2.215 5.264 ( 0.703 -0.326 0.895) 1.184 5.337 ( -0.222 -0.605 0.222) 0.682 5.348 ( 0.237 -1.566 -0.120) 1.589 5.495 ( -0.372 0.356 -1.182) 1.289 5.505 ( -1.181 -0.837 -1.280) 1.932 5.609 ( 0.114 0.876 0.945) 1.294 5.624 ( 0.378 -0.634 0.280) 0.790 5.728 ( -0.100 0.044 0.202) 0.230 5.746 ( 0.009 -1.854 -0.525) 1.927 8.759 ( -0.151 0.662 -0.164) 0.699 8.768 ( -0.170 -0.222 -0.518) 0.589 8.953 ( 0.077 0.502 0.302) 0.591 8.956 ( -0.189 0.193 0.277) 0.386 9.018 ( -0.375 -0.015 0.030) 0.377 9.019 ( 0.974 -0.074 0.069) 0.979 9.137 ( -0.068 0.200 0.184) 0.280 9.143 ( 0.342 -0.321 0.063) 0.473 9.167 ( 0.308 0.589 0.097) 0.672 9.174 ( 0.140 0.138 -0.198) 0.279 9.192 ( -0.189 0.360 0.252) 0.478 9.204 ( 0.135 -0.776 -0.265) 0.831 9.205 ( -0.500 0.486 -0.017) 0.698 9.218 ( 0.162 -0.691 -0.261) 0.757 9.274 ( -0.057 1.021 -0.997) 1.429 9.300 ( -0.243 -1.804 -1.479) 2.346 9.425 ( -0.545 1.525 1.762) 2.393 9.466 ( -0.811 -2.735 1.268) 3.122 9.507 ( 0.870 0.432 -0.231) 0.998 9.521 ( 0.849 -0.942 -0.296) 1.302 9.685 ( -0.126 0.317 0.045) 0.345 9.690 ( -0.044 -0.283 -0.154) 0.325 9.939 ( -0.322 0.345 -0.056) 0.475 9.948 ( -0.069 -0.545 -0.306) 0.629 ======================= Grid point 50 (28/40) ======================= q-point: (-0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 4.806 7.000 1.810) 8.682 0.858 ( 2.229 2.873 -0.821) 3.728 1.026 ( 3.140 1.414 -0.509) 3.481 1.111 ( 0.659 -4.197 -3.420) 5.454 1.243 ( 0.387 5.392 2.261) 5.859 1.266 ( 2.480 5.212 -0.363) 5.783 1.290 ( 0.358 0.252 -1.274) 1.347 1.338 ( 3.709 1.639 -3.704) 5.492 1.380 ( 0.471 -0.898 -1.046) 1.457 1.388 ( 2.317 0.361 0.107) 2.347 1.406 ( 1.164 -0.562 -0.217) 1.311 1.461 ( 2.121 -2.107 -1.698) 3.438 1.543 ( -2.508 0.662 0.849) 2.729 1.593 ( 0.849 -2.035 -0.513) 2.264 1.618 ( -1.486 -0.831 1.187) 2.075 1.636 ( -0.992 -2.369 -1.695) 3.077 1.744 ( 1.230 -0.258 0.284) 1.289 1.772 ( 0.416 -1.907 -1.419) 2.414 1.799 ( -4.585 7.069 1.519) 8.562 1.875 ( -3.294 -0.313 -1.609) 3.680 1.978 ( -0.222 2.028 1.525) 2.547 2.012 ( -0.859 -0.595 0.937) 1.403 2.045 ( -0.031 1.936 -1.048) 2.201 2.097 ( 1.571 -2.651 -2.484) 3.958 2.134 ( -0.614 2.900 1.455) 3.303 2.177 ( 2.458 -1.221 1.415) 3.088 2.219 ( -0.515 1.692 1.969) 2.646 2.265 ( -0.918 -3.702 3.018) 4.864 2.304 ( 1.051 1.895 -0.853) 2.328 2.358 ( 0.053 -2.929 -0.691) 3.010 2.396 ( 2.582 1.897 1.066) 3.377 2.423 ( 1.352 0.096 -0.521) 1.452 2.540 ( 0.201 0.725 -0.370) 0.839 2.572 ( 0.708 -2.481 0.860) 2.720 2.718 ( -1.439 3.756 0.663) 4.077 2.745 ( 0.221 -0.559 1.014) 1.179 2.755 ( -2.126 -0.735 1.060) 2.486 2.805 ( -3.796 -3.044 -0.317) 4.876 2.848 ( 0.674 -0.681 -0.495) 1.079 2.879 ( -0.226 -2.523 0.410) 2.566 2.990 ( -1.525 2.568 1.299) 3.257 3.052 ( -0.125 -0.756 0.394) 0.862 3.077 ( -1.438 1.071 -0.444) 1.847 3.121 ( 2.226 -4.072 1.545) 4.892 3.133 ( -2.323 1.158 1.244) 2.879 3.157 ( 2.752 -0.005 1.467) 3.118 3.170 ( 1.061 -0.772 -2.580) 2.895 3.204 ( -0.472 -2.543 0.022) 2.587 3.333 ( 1.273 0.478 -1.924) 2.356 3.366 ( 0.827 -2.567 -1.047) 2.893 3.491 ( -3.299 0.550 -2.421) 4.129 3.495 ( -3.181 0.532 -1.278) 3.469 3.613 ( 3.843 2.938 2.895) 5.638 3.640 ( 2.262 0.873 0.388) 2.456 3.736 ( -0.119 1.355 1.942) 2.371 3.760 ( -0.865 -0.827 0.199) 1.213 3.827 ( -2.802 -0.818 -0.158) 2.923 3.837 ( -1.466 -2.027 0.395) 2.533 3.899 ( 0.292 0.103 -1.686) 1.714 3.922 ( -0.153 -1.937 -1.942) 2.747 4.110 ( 0.459 0.819 -0.175) 0.955 4.123 ( 0.542 -0.501 -0.280) 0.789 4.310 ( 0.019 0.832 0.095) 0.838 4.311 ( 0.139 0.341 0.057) 0.372 4.324 ( -0.177 0.831 0.267) 0.890 4.338 ( -0.138 -0.247 0.498) 0.573 4.403 ( 0.043 1.356 0.202) 1.371 4.426 ( -0.727 -0.252 0.195) 0.794 4.435 ( 0.175 0.738 -0.244) 0.796 4.457 ( -0.417 -1.069 -0.355) 1.201 4.491 ( -0.531 0.032 1.368) 1.468 4.496 ( -0.673 -0.447 1.457) 1.666 4.553 ( 0.472 1.965 -0.569) 2.100 4.584 ( 0.181 -1.211 -1.078) 1.631 4.667 ( 0.012 0.382 -0.632) 0.738 4.677 ( 0.478 -0.798 -0.649) 1.134 4.933 ( -0.784 1.096 -0.354) 1.393 4.942 ( -0.999 0.303 -0.376) 1.109 5.016 ( 0.749 1.731 0.529) 1.958 5.046 ( 1.140 -1.235 0.770) 1.848 5.075 ( -0.286 1.428 0.211) 1.471 5.105 ( 0.458 -1.326 -0.138) 1.409 5.139 ( 0.812 1.018 0.636) 1.449 5.153 ( 0.478 -0.273 -0.028) 0.551 5.169 ( 0.070 0.257 0.258) 0.371 5.180 ( 0.484 -0.646 -0.369) 0.888 5.246 ( -1.196 0.436 0.132) 1.280 5.262 ( -1.567 -1.073 -0.301) 1.922 5.341 ( 0.759 0.423 0.160) 0.884 5.360 ( 0.347 -1.371 -0.113) 1.418 5.483 ( -0.090 0.351 -0.439) 0.570 5.490 ( 0.263 -0.322 0.094) 0.426 5.615 ( 0.008 0.877 0.293) 0.925 5.632 ( 0.193 -0.844 0.062) 0.868 5.724 ( -0.275 0.005 0.227) 0.357 5.740 ( -0.183 -1.517 -0.357) 1.569 8.758 ( 0.108 0.465 -0.002) 0.477 8.764 ( 0.121 -0.155 -0.195) 0.277 8.953 ( -0.180 0.302 0.251) 0.432 8.957 ( -0.030 0.014 0.249) 0.251 9.022 ( 0.844 1.419 -0.215) 1.665 9.041 ( 0.940 -0.291 -0.362) 1.048 9.133 ( -0.648 0.957 0.008) 1.155 9.148 ( 0.189 -0.542 -0.115) 0.585 9.155 ( -0.945 -0.018 -0.274) 0.984 9.160 ( -1.059 -0.169 -0.563) 1.211 9.186 ( -0.292 0.394 0.665) 0.826 9.199 ( -0.274 -0.808 -0.029) 0.854 9.210 ( 0.481 0.286 0.013) 0.560 9.221 ( 0.100 -0.880 -0.039) 0.887 9.277 ( 0.790 0.776 -0.506) 1.218 9.302 ( 1.105 -1.745 -0.941) 2.270 9.422 ( -0.808 1.030 1.705) 2.149 9.455 ( -0.905 -2.347 1.310) 2.837 9.517 ( 0.321 0.873 -0.840) 1.253 9.535 ( 0.639 -0.952 -0.720) 1.354 9.683 ( -0.057 0.353 0.133) 0.382 9.689 ( 0.029 -0.321 -0.073) 0.330 9.934 ( -0.141 0.503 0.210) 0.563 9.946 ( 0.062 -0.721 -0.113) 0.732 ======================= Grid point 63 (29/40) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 5.588 0.000 -14.253) 15.309 0.698 ( -5.588 0.000 14.253) 15.309 0.775 ( 2.879 0.000 -14.469) 14.753 0.775 ( -2.879 0.000 14.469) 14.753 1.160 ( 5.879 0.000 -4.074) 7.153 1.160 ( -5.879 0.000 4.074) 7.153 1.224 ( 0.209 0.000 -3.423) 3.429 1.224 ( -0.209 0.000 3.423) 3.429 1.284 ( -5.527 0.000 -3.400) 6.489 1.284 ( 5.527 0.000 3.400) 6.489 1.320 ( 0.006 0.000 -4.416) 4.416 1.320 ( -0.006 0.000 4.416) 4.416 1.531 ( -1.566 0.000 -2.024) 2.559 1.531 ( 1.566 0.000 2.024) 2.559 1.679 ( -2.767 0.000 -4.840) 5.575 1.679 ( 2.767 0.000 4.840) 5.575 1.821 ( 0.888 0.000 -1.622) 1.849 1.821 ( -0.888 0.000 1.622) 1.849 1.930 ( -0.478 0.000 -4.087) 4.115 1.930 ( 0.478 0.000 4.087) 4.115 1.989 ( -0.332 0.000 -3.135) 3.152 1.989 ( 0.332 0.000 3.135) 3.152 2.072 ( -0.651 0.000 -6.086) 6.121 2.072 ( 0.651 0.000 6.086) 6.121 2.085 ( 2.035 0.000 -4.839) 5.250 2.085 ( -2.035 0.000 4.839) 5.250 2.218 ( -1.123 0.000 -0.718) 1.333 2.218 ( 1.123 0.000 0.718) 1.333 2.308 ( 1.568 0.000 -2.147) 2.659 2.308 ( -1.568 0.000 2.147) 2.659 2.417 ( -2.529 0.000 -2.390) 3.479 2.417 ( 2.529 0.000 2.390) 3.479 2.602 ( -2.649 0.000 -0.529) 2.701 2.602 ( 2.649 0.000 0.529) 2.701 2.728 ( 1.956 0.000 -3.364) 3.891 2.728 ( -1.956 0.000 3.364) 3.891 2.840 ( 1.657 0.000 -4.864) 5.138 2.840 ( -1.657 0.000 4.864) 5.138 2.889 ( 1.315 0.000 -2.270) 2.624 2.889 ( -1.315 0.000 2.270) 2.624 3.054 ( -1.545 0.000 -2.535) 2.969 3.054 ( 1.545 0.000 2.535) 2.969 3.103 ( 2.579 0.000 -2.102) 3.327 3.103 ( -2.579 0.000 2.102) 3.327 3.247 ( 4.438 0.000 -3.674) 5.761 3.247 ( -4.438 0.000 3.674) 5.761 3.326 ( 0.079 0.000 -4.658) 4.659 3.326 ( -0.079 0.000 4.658) 4.659 3.357 ( 4.595 0.000 -2.262) 5.122 3.357 ( -4.595 0.000 2.262) 5.122 3.455 ( -0.859 0.000 -0.511) 1.000 3.455 ( 0.859 0.000 0.511) 1.000 3.552 ( 0.903 0.000 -3.625) 3.736 3.552 ( -0.903 0.000 3.625) 3.736 3.788 ( -1.735 0.000 -0.867) 1.940 3.788 ( 1.735 0.000 0.867) 1.940 3.906 ( -0.007 0.000 -0.269) 0.269 3.906 ( 0.007 0.000 0.269) 0.269 3.940 ( -6.158 0.000 -0.073) 6.158 3.940 ( 6.158 0.000 0.073) 6.158 4.110 ( -0.433 0.000 -0.761) 0.876 4.110 ( 0.433 0.000 0.761) 0.876 4.236 ( 0.574 0.000 -1.067) 1.212 4.236 ( -0.574 0.000 1.067) 1.212 4.325 ( -1.036 0.000 -0.481) 1.142 4.325 ( 1.036 0.000 0.481) 1.142 4.369 ( -2.660 0.000 0.747) 2.763 4.369 ( 2.660 0.000 -0.747) 2.763 4.419 ( -1.078 0.000 -0.168) 1.091 4.419 ( 1.078 0.000 0.168) 1.091 4.500 ( -0.488 0.000 -0.428) 0.649 4.500 ( 0.488 0.000 0.428) 0.649 4.548 ( 0.153 0.000 -2.221) 2.226 4.548 ( -0.153 0.000 2.221) 2.226 4.715 ( 0.639 0.000 -0.929) 1.128 4.715 ( -0.639 0.000 0.929) 1.128 4.859 ( 0.382 0.000 -1.616) 1.661 4.859 ( -0.382 0.000 1.616) 1.661 4.993 ( -0.939 0.000 -2.407) 2.583 4.993 ( 0.939 0.000 2.407) 2.583 5.074 ( 0.126 0.000 -0.095) 0.158 5.074 ( -0.126 0.000 0.095) 0.158 5.145 ( -2.174 0.000 0.248) 2.188 5.145 ( 2.174 0.000 -0.248) 2.188 5.214 ( -2.385 0.000 -2.396) 3.380 5.214 ( 2.385 0.000 2.396) 3.380 5.254 ( 0.410 0.000 -1.605) 1.657 5.254 ( -0.410 0.000 1.606) 1.657 5.420 ( 2.751 0.000 -1.315) 3.049 5.420 ( -2.751 0.000 1.315) 3.049 5.480 ( -2.448 0.000 -0.925) 2.617 5.480 ( 2.448 0.000 0.925) 2.617 5.628 ( 0.083 0.000 -2.760) 2.761 5.628 ( -0.083 0.000 2.760) 2.761 5.804 ( 1.698 0.000 -1.732) 2.426 5.804 ( -1.698 0.000 1.732) 2.426 8.747 ( 0.440 0.000 -1.248) 1.323 8.747 ( -0.440 0.000 1.248) 1.323 8.953 ( -0.811 0.000 -0.240) 0.846 8.953 ( 0.811 0.000 0.240) 0.846 8.965 ( -1.279 0.000 -0.351) 1.326 8.965 ( 1.279 0.000 0.351) 1.326 9.098 ( -0.721 0.000 -0.287) 0.776 9.098 ( 0.721 0.000 0.287) 0.776 9.189 ( 0.071 0.000 -0.131) 0.149 9.189 ( -0.071 0.000 0.131) 0.149 9.205 ( -0.055 0.000 -1.056) 1.058 9.205 ( 0.055 0.000 1.056) 1.058 9.212 ( 0.898 0.000 -0.645) 1.106 9.212 ( -0.898 0.000 0.645) 1.106 9.330 ( 2.332 0.000 -2.011) 3.079 9.330 ( -2.332 0.000 2.011) 3.079 9.477 ( -2.787 0.000 -0.595) 2.850 9.477 ( 2.787 0.000 0.595) 2.850 9.592 ( -2.596 0.000 0.764) 2.706 9.592 ( 2.596 0.000 -0.764) 2.706 9.680 ( -0.013 0.000 -0.738) 0.738 9.680 ( 0.013 0.000 0.738) 0.738 9.951 ( 0.387 0.000 -1.159) 1.222 9.951 ( -0.387 0.000 1.159) 1.222 ======================= Grid point 65 (30/40) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 2.751 0.000 7.151) 7.662 0.746 ( 6.811 0.000 -14.381) 15.912 0.823 ( 8.625 0.000 -8.627) 12.199 0.868 ( 3.078 0.000 12.326) 12.705 0.983 ( -12.034 0.000 6.990) 13.916 1.093 ( -9.406 0.000 7.026) 11.740 1.170 ( -4.236 0.000 -5.614) 7.033 1.230 ( 8.823 0.000 -16.922) 19.085 1.239 ( -4.084 0.000 -7.049) 8.146 1.275 ( 2.037 0.000 2.144) 2.958 1.335 ( 0.321 0.000 -0.131) 0.347 1.431 ( 2.143 0.000 1.854) 2.834 1.537 ( 1.690 0.000 -3.932) 4.280 1.602 ( -0.046 0.000 2.541) 2.541 1.619 ( 2.101 0.000 9.083) 9.323 1.710 ( -5.702 0.000 5.791) 8.128 1.797 ( 0.793 0.000 -2.024) 2.174 1.806 ( -1.393 0.000 3.076) 3.377 1.902 ( 0.489 0.000 -3.292) 3.328 1.945 ( -2.215 0.000 4.541) 5.052 1.966 ( -0.983 0.000 -2.762) 2.932 2.001 ( -1.078 0.000 0.988) 1.462 2.017 ( 0.384 0.000 -7.225) 7.235 2.066 ( -2.164 0.000 1.931) 2.900 2.069 ( -0.026 0.000 -1.998) 1.998 2.115 ( -0.395 0.000 5.021) 5.037 2.206 ( -0.476 0.000 -0.107) 0.488 2.217 ( -1.716 0.000 0.572) 1.809 2.300 ( 1.142 0.000 0.423) 1.218 2.333 ( 1.600 0.000 -2.137) 2.670 2.383 ( -0.216 0.000 0.161) 0.270 2.419 ( -3.405 0.000 0.936) 3.531 2.577 ( 2.040 0.000 -0.350) 2.070 2.614 ( -0.015 0.000 -0.060) 0.062 2.749 ( 2.721 0.000 -2.642) 3.793 2.755 ( 1.128 0.000 5.338) 5.456 2.878 ( -0.351 0.000 2.841) 2.862 2.886 ( 0.541 0.000 3.654) 3.693 2.893 ( 1.175 0.000 -2.147) 2.447 2.941 ( 6.582 0.000 -0.480) 6.599 2.984 ( -1.665 0.000 -5.371) 5.623 3.046 ( -2.502 0.000 0.509) 2.554 3.094 ( 0.566 0.000 2.051) 2.127 3.132 ( 1.138 0.000 -5.412) 5.530 3.229 ( -0.962 0.000 3.844) 3.963 3.266 ( -0.628 0.000 -5.633) 5.668 3.304 ( 2.505 0.000 -3.781) 4.536 3.317 ( 0.023 0.000 1.693) 1.693 3.358 ( -0.197 0.000 3.457) 3.463 3.429 ( -0.277 0.000 1.238) 1.268 3.433 ( -1.349 0.000 -0.169) 1.359 3.492 ( 1.777 0.000 -0.922) 2.002 3.544 ( -1.495 0.000 1.093) 1.852 3.582 ( 3.591 0.000 6.959) 7.831 3.663 ( -6.758 0.000 -0.667) 6.791 3.733 ( -4.165 0.000 -0.184) 4.169 3.877 ( -0.463 0.000 0.071) 0.468 3.931 ( 1.741 0.000 1.313) 2.181 3.936 ( 1.316 0.000 0.666) 1.474 4.051 ( 3.659 0.000 -3.512) 5.071 4.081 ( -1.724 0.000 -0.523) 1.802 4.104 ( -1.272 0.000 -0.124) 1.278 4.232 ( -0.481 0.000 1.046) 1.151 4.240 ( 0.438 0.000 -1.284) 1.357 4.312 ( 0.139 0.000 -0.549) 0.566 4.332 ( -1.169 0.000 0.527) 1.282 4.348 ( 0.813 0.000 0.054) 0.815 4.395 ( -1.321 0.000 0.251) 1.345 4.422 ( 2.960 0.000 -1.103) 3.159 4.449 ( 1.772 0.000 0.319) 1.801 4.504 ( 0.782 0.000 -0.261) 0.825 4.521 ( 0.820 0.000 -1.184) 1.440 4.530 ( -0.449 0.000 -1.868) 1.921 4.547 ( -1.362 0.000 2.302) 2.674 4.704 ( -0.749 0.000 1.051) 1.291 4.711 ( -0.087 0.000 -1.515) 1.518 4.854 ( 0.273 0.000 -1.425) 1.451 4.860 ( -0.529 0.000 1.662) 1.744 4.973 ( 0.942 0.000 -1.540) 1.806 5.028 ( 1.166 0.000 1.276) 1.729 5.063 ( -0.932 0.000 -0.803) 1.230 5.076 ( 0.339 0.000 -0.785) 0.856 5.095 ( -2.045 0.000 0.351) 2.075 5.166 ( -1.293 0.000 0.620) 1.434 5.183 ( 0.165 0.000 0.136) 0.213 5.216 ( -0.004 0.000 -1.349) 1.349 5.257 ( -0.820 0.000 2.107) 2.261 5.289 ( -1.891 0.000 2.619) 3.231 5.383 ( 1.229 0.000 0.735) 1.432 5.449 ( 0.702 0.000 -0.457) 0.838 5.461 ( 0.960 0.000 0.538) 1.101 5.531 ( 1.918 0.000 -1.649) 2.529 5.605 ( -0.125 0.000 -2.762) 2.765 5.632 ( -1.190 0.000 2.282) 2.573 5.790 ( -0.227 0.000 1.155) 1.177 5.817 ( 0.880 0.000 -2.766) 2.902 8.741 ( -0.644 0.000 0.835) 1.054 8.742 ( 0.009 0.000 -1.068) 1.068 8.941 ( -0.276 0.000 -0.153) 0.315 8.943 ( -0.459 0.000 -0.218) 0.508 8.985 ( 1.843 0.000 -0.326) 1.872 8.999 ( 1.484 0.000 -0.121) 1.489 9.098 ( 0.969 0.000 0.047) 0.970 9.125 ( 1.343 0.000 1.137) 1.760 9.181 ( -0.762 0.000 0.013) 0.762 9.183 ( -0.527 0.000 0.268) 0.591 9.198 ( -0.491 0.000 -0.351) 0.604 9.199 ( -0.719 0.000 0.342) 0.796 9.215 ( 0.137 0.000 1.025) 1.034 9.225 ( 0.440 0.000 -0.399) 0.594 9.296 ( -1.418 0.000 2.058) 2.499 9.345 ( 0.448 0.000 -2.637) 2.674 9.425 ( -1.681 0.000 0.575) 1.777 9.489 ( -2.227 0.000 -1.073) 2.472 9.578 ( 1.316 0.000 1.372) 1.901 9.625 ( 1.030 0.000 -1.466) 1.792 9.680 ( 0.512 0.000 -0.654) 0.831 9.687 ( 0.054 0.000 0.679) 0.681 9.950 ( -0.423 0.000 1.226) 1.297 9.950 ( 0.347 0.000 -1.173) 1.223 ======================= Grid point 66 (31/40) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 8.163 0.000 -11.954) 14.476 0.800 ( -8.163 0.000 11.954) 14.476 0.911 ( 10.096 0.000 -4.125) 10.906 0.911 ( -10.096 0.000 4.125) 10.906 0.972 ( -6.330 0.000 0.659) 6.365 0.972 ( 6.330 0.000 -0.659) 6.365 1.082 ( -4.191 0.000 -7.824) 8.876 1.082 ( 4.191 0.000 7.824) 8.876 1.320 ( -0.622 0.000 -2.455) 2.533 1.320 ( 0.622 0.000 2.455) 2.533 1.397 ( 9.812 0.000 -7.034) 12.073 1.397 ( -9.812 0.000 7.034) 12.073 1.544 ( 6.211 0.000 -4.178) 7.486 1.544 ( -6.211 0.000 4.178) 7.486 1.672 ( -1.330 0.000 -0.245) 1.352 1.672 ( 1.330 0.000 0.245) 1.352 1.821 ( 0.231 0.000 -4.370) 4.376 1.821 ( -0.231 0.000 4.370) 4.376 1.914 ( 2.562 0.000 -3.665) 4.471 1.914 ( -2.562 0.000 3.665) 4.471 1.960 ( -2.775 0.000 0.697) 2.861 1.960 ( 2.775 0.000 -0.697) 2.861 2.017 ( -2.706 0.000 0.729) 2.803 2.017 ( 2.706 0.000 -0.729) 2.803 2.102 ( 2.829 0.000 -1.229) 3.084 2.102 ( -2.829 0.000 1.229) 3.084 2.186 ( 0.258 0.000 -0.310) 0.403 2.186 ( -0.258 0.000 0.310) 0.403 2.332 ( -0.576 0.000 -0.811) 0.995 2.332 ( 0.576 0.000 0.811) 0.995 2.387 ( 0.877 0.000 -1.080) 1.392 2.387 ( -0.877 0.000 1.080) 1.392 2.615 ( -0.853 0.000 0.037) 0.854 2.615 ( 0.853 0.000 -0.037) 0.854 2.788 ( 1.725 0.000 -3.362) 3.779 2.788 ( -1.725 0.000 3.362) 3.779 2.894 ( 0.388 0.000 -3.374) 3.396 2.894 ( -0.388 0.000 3.374) 3.396 2.918 ( -0.879 0.000 -3.811) 3.911 2.918 ( 0.879 0.000 3.811) 3.911 3.022 ( 0.538 0.000 -1.805) 1.883 3.022 ( -0.538 0.000 1.805) 1.883 3.105 ( 1.787 0.000 -3.587) 4.007 3.105 ( -1.787 0.000 3.587) 4.007 3.236 ( -0.222 0.000 -3.489) 3.496 3.236 ( 0.222 0.000 3.489) 3.496 3.316 ( 1.781 0.000 -3.217) 3.677 3.316 ( -1.781 0.000 3.217) 3.677 3.411 ( -2.829 0.000 -0.801) 2.941 3.411 ( 2.829 0.000 0.801) 2.941 3.465 ( 0.472 0.000 -2.492) 2.536 3.465 ( -0.472 0.000 2.492) 2.536 3.527 ( -2.580 0.000 -3.753) 4.554 3.527 ( 2.580 0.000 3.753) 4.554 3.683 ( -0.525 0.000 -3.281) 3.323 3.683 ( 0.525 0.000 3.281) 3.323 3.919 ( -2.398 0.000 -2.365) 3.368 3.919 ( 2.398 0.000 2.365) 3.368 4.017 ( -3.798 0.000 -4.280) 5.722 4.017 ( 3.798 0.000 4.280) 5.722 4.071 ( -0.885 0.000 -1.274) 1.551 4.071 ( 0.885 0.000 1.274) 1.551 4.234 ( 0.035 0.000 -1.323) 1.323 4.234 ( -0.035 0.000 1.323) 1.323 4.319 ( -0.635 0.000 0.203) 0.666 4.319 ( 0.635 0.000 -0.203) 0.666 4.368 ( -1.204 0.000 -0.170) 1.216 4.368 ( 1.204 0.000 0.170) 1.216 4.470 ( -1.025 0.000 -0.555) 1.166 4.470 ( 1.025 0.000 0.555) 1.166 4.507 ( 0.094 0.000 -0.403) 0.414 4.507 ( -0.094 0.000 0.403) 0.414 4.527 ( 1.707 0.000 -2.046) 2.664 4.527 ( -1.707 0.000 2.046) 2.664 4.703 ( 0.315 0.000 -1.497) 1.530 4.703 ( -0.315 0.000 1.497) 1.530 4.857 ( 0.794 0.000 -1.515) 1.710 4.857 ( -0.794 0.000 1.515) 1.710 5.019 ( -3.011 0.000 -0.256) 3.022 5.019 ( 3.011 0.000 0.256) 3.022 5.056 ( -1.111 0.000 -0.358) 1.168 5.056 ( 1.111 0.000 0.358) 1.168 5.112 ( -2.692 0.000 -0.082) 2.693 5.112 ( 2.692 0.000 0.082) 2.693 5.204 ( -1.265 0.000 -0.822) 1.509 5.204 ( 1.265 0.000 0.822) 1.509 5.254 ( 0.100 0.000 -1.191) 1.196 5.254 ( -0.100 0.000 1.191) 1.196 5.436 ( -1.634 0.000 -1.036) 1.935 5.436 ( 1.634 0.000 1.036) 1.935 5.509 ( -1.760 0.000 -3.320) 3.757 5.509 ( 1.760 0.000 3.320) 3.757 5.613 ( 1.782 0.000 -1.691) 2.457 5.613 ( -1.782 0.000 1.691) 2.457 5.805 ( -0.195 0.000 -2.475) 2.483 5.805 ( 0.195 0.000 2.475) 2.483 8.737 ( 0.169 0.000 -0.777) 0.795 8.737 ( -0.169 0.000 0.777) 0.795 8.938 ( -0.021 0.000 -0.024) 0.032 8.938 ( 0.021 0.000 0.024) 0.032 9.009 ( 0.574 0.000 -0.429) 0.717 9.009 ( -0.574 0.000 0.429) 0.717 9.134 ( -1.977 0.000 0.262) 1.994 9.134 ( 1.977 0.000 -0.262) 1.994 9.171 ( -0.471 0.000 -0.728) 0.867 9.171 ( 0.471 0.000 0.728) 0.867 9.189 ( -0.133 0.000 0.028) 0.136 9.189 ( 0.133 0.000 -0.028) 0.136 9.222 ( -0.027 0.000 -0.820) 0.821 9.222 ( 0.027 0.000 0.820) 0.821 9.316 ( -0.977 0.000 -3.121) 3.270 9.316 ( 0.977 0.000 3.121) 3.270 9.433 ( -1.441 0.000 -2.055) 2.510 9.433 ( 1.441 0.000 2.055) 2.510 9.615 ( -0.830 0.000 -1.702) 1.894 9.615 ( 0.830 0.000 1.702) 1.894 9.688 ( 0.422 0.000 -0.618) 0.748 9.688 ( -0.422 0.000 0.618) 0.748 9.950 ( 0.385 0.000 -1.241) 1.299 9.950 ( -0.385 0.000 1.241) 1.299 ======================= Grid point 69 (32/40) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 2.251 4.558 -11.888) 12.929 0.742 ( -2.251 4.558 11.888) 12.929 0.838 ( 3.856 5.829 -13.363) 15.080 0.838 ( -3.856 5.829 13.363) 15.080 1.170 ( 3.293 0.696 -3.147) 4.607 1.170 ( -3.293 0.696 3.147) 4.607 1.245 ( -1.487 2.415 -4.048) 4.943 1.245 ( 1.487 2.415 4.048) 4.943 1.312 ( -2.674 2.962 -6.225) 7.395 1.312 ( 2.674 2.962 6.225) 7.395 1.393 ( 1.068 6.400 -6.666) 9.303 1.393 ( -1.068 6.400 6.666) 9.303 1.528 ( -1.123 -0.938 -4.515) 4.746 1.528 ( 1.123 -0.938 4.515) 4.746 1.649 ( -1.885 -2.531 -3.764) 4.912 1.649 ( 1.885 -2.531 3.764) 4.912 1.777 ( -0.299 -3.959 -0.366) 3.987 1.777 ( 0.299 -3.959 0.366) 3.987 1.916 ( -0.566 -0.669 -1.399) 1.650 1.916 ( 0.566 -0.669 1.399) 1.650 1.983 ( -0.994 -0.951 -4.121) 4.344 1.983 ( 0.994 -0.951 4.121) 4.344 2.068 ( 1.373 -0.977 -5.383) 5.640 2.068 ( -1.373 -0.977 5.383) 5.640 2.119 ( -1.289 3.235 -5.730) 6.706 2.119 ( 1.289 3.235 5.730) 6.706 2.202 ( -0.454 -0.715 -2.470) 2.611 2.202 ( 0.454 -0.715 2.470) 2.611 2.344 ( 0.730 2.518 -3.132) 4.085 2.344 ( -0.730 2.518 3.132) 4.085 2.424 ( -3.321 0.803 -2.228) 4.079 2.424 ( 3.321 0.803 2.228) 4.079 2.568 ( -4.439 -2.681 -0.588) 5.219 2.568 ( 4.439 -2.681 0.588) 5.219 2.738 ( 0.788 0.904 -2.156) 2.468 2.738 ( -0.788 0.904 2.156) 2.468 2.817 ( -2.689 -2.668 -3.406) 5.094 2.817 ( 2.689 -2.668 3.406) 5.094 2.893 ( 1.369 0.538 -2.835) 3.194 2.893 ( -1.369 0.538 2.835) 3.194 3.010 ( -0.922 -1.938 -3.070) 3.746 3.010 ( 0.922 -1.938 3.070) 3.746 3.144 ( 0.144 -1.296 -3.907) 4.119 3.144 ( -0.144 -1.296 3.907) 4.119 3.176 ( -1.564 -1.495 -2.719) 3.474 3.176 ( 1.564 -1.495 2.719) 3.474 3.321 ( -0.952 0.109 -5.259) 5.345 3.321 ( 0.952 0.109 5.259) 5.345 3.394 ( -2.145 1.554 -1.917) 3.269 3.394 ( 2.145 1.554 1.917) 3.269 3.476 ( -0.546 -1.251 -0.869) 1.618 3.476 ( 0.546 -1.251 0.869) 1.618 3.572 ( -0.841 3.354 -5.276) 6.308 3.572 ( 0.841 3.354 5.276) 6.308 3.743 ( -0.895 -3.001 -1.076) 3.311 3.743 ( 0.895 -3.001 1.076) 3.311 3.905 ( -3.863 -0.617 -0.571) 3.953 3.905 ( 3.863 -0.617 0.571) 3.953 3.924 ( -4.051 -1.635 -0.637) 4.415 3.924 ( 4.051 -1.635 0.637) 4.415 4.113 ( -0.651 0.078 -0.596) 0.886 4.113 ( 0.651 0.078 0.596) 0.886 4.253 ( 0.392 1.722 -1.151) 2.108 4.253 ( -0.392 1.722 1.151) 2.108 4.323 ( -0.876 -0.056 -0.408) 0.968 4.323 ( 0.876 -0.056 0.408) 0.968 4.377 ( -0.014 0.824 -1.277) 1.520 4.377 ( 0.014 0.824 1.277) 1.520 4.424 ( 1.361 0.429 -0.678) 1.580 4.424 ( -1.361 0.429 0.678) 1.580 4.503 ( -0.410 0.284 -0.270) 0.567 4.503 ( 0.410 0.284 0.270) 0.567 4.549 ( 0.460 0.087 -2.281) 2.328 4.549 ( -0.460 0.087 2.281) 2.328 4.700 ( 0.402 -1.361 -1.126) 1.811 4.700 ( -0.402 -1.361 1.126) 1.811 4.876 ( 0.094 1.601 -1.162) 1.981 4.876 ( -0.094 1.601 1.162) 1.981 5.003 ( -0.945 0.966 -2.280) 2.651 5.003 ( 0.945 0.966 2.280) 2.651 5.084 ( -0.098 0.825 -0.769) 1.132 5.084 ( 0.098 0.825 0.769) 1.132 5.143 ( -0.693 -0.086 -1.069) 1.277 5.143 ( 0.693 -0.086 1.069) 1.277 5.205 ( -1.307 -0.855 -1.901) 2.460 5.205 ( 1.307 -0.855 1.901) 2.460 5.247 ( 0.512 -0.585 -1.594) 1.774 5.247 ( -0.512 -0.585 1.594) 1.774 5.400 ( -2.142 -1.777 0.700) 2.870 5.400 ( 2.142 -1.777 -0.700) 2.870 5.490 ( -2.058 0.856 -1.124) 2.496 5.490 ( 2.058 0.856 1.124) 2.496 5.625 ( -0.086 -0.268 -2.375) 2.392 5.625 ( 0.086 -0.268 2.375) 2.392 5.791 ( 1.291 -1.323 -1.545) 2.409 5.791 ( -1.291 -1.323 1.545) 2.409 8.753 ( 0.370 0.538 -1.075) 1.257 8.753 ( -0.370 0.538 1.075) 1.257 8.956 ( -0.981 0.013 0.107) 0.987 8.956 ( 0.981 0.013 -0.107) 0.987 8.974 ( -1.741 1.164 0.130) 2.098 8.974 ( 1.741 1.164 -0.130) 2.098 9.103 ( -0.498 0.420 -0.596) 0.883 9.103 ( 0.498 0.420 0.596) 0.883 9.185 ( -0.299 -0.533 -0.068) 0.615 9.185 ( 0.299 -0.533 0.068) 0.615 9.204 ( -0.175 -0.111 -0.872) 0.897 9.204 ( 0.175 -0.111 0.872) 0.897 9.211 ( 0.690 0.054 -0.527) 0.870 9.211 ( -0.690 0.054 0.527) 0.870 9.327 ( 1.823 -0.361 -2.047) 2.765 9.327 ( -1.823 -0.361 2.047) 2.765 9.466 ( -1.814 -0.887 -0.255) 2.036 9.466 ( 1.814 -0.887 0.255) 2.036 9.575 ( -0.492 -1.677 -0.449) 1.804 9.575 ( 0.492 -1.677 0.449) 1.804 9.684 ( -0.068 0.278 -0.608) 0.672 9.684 ( 0.068 0.278 0.608) 0.672 9.951 ( 0.237 0.003 -0.980) 1.009 9.951 ( -0.237 0.003 0.980) 1.009 ======================= Grid point 71 (33/40) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 5.296 1.247 -7.462) 9.235 0.802 ( 3.631 5.388 -3.376) 7.322 0.860 ( 5.406 4.180 -3.913) 7.874 0.898 ( 1.586 2.392 11.386) 11.742 1.006 ( -10.594 2.524 5.177) 12.059 1.148 ( -8.152 4.762 4.649) 10.524 1.198 ( -5.175 2.474 -3.596) 6.770 1.222 ( 0.210 0.591 -5.179) 5.217 1.293 ( 2.102 2.700 -0.167) 3.426 1.330 ( 2.978 4.254 -6.526) 8.340 1.387 ( 0.181 7.068 -6.426) 9.555 1.418 ( 0.205 -0.915 -0.074) 0.940 1.543 ( 0.642 -0.064 -2.416) 2.501 1.593 ( 1.641 -0.396 3.400) 3.796 1.612 ( 1.201 -1.449 7.430) 7.665 1.707 ( 1.598 -1.538 3.355) 4.022 1.737 ( -4.378 -3.287 1.224) 5.610 1.760 ( -0.445 -2.459 1.410) 2.869 1.901 ( -0.459 -0.792 -0.755) 1.187 1.931 ( -0.223 -0.115 1.334) 1.358 1.965 ( 1.496 -1.555 -3.414) 4.039 2.017 ( -0.988 -1.843 -4.844) 5.276 2.035 ( -2.019 -1.645 -0.893) 2.753 2.049 ( 1.544 2.370 0.483) 2.870 2.080 ( -1.230 1.387 2.072) 2.781 2.129 ( -2.700 3.437 3.505) 5.603 2.198 ( 0.332 -1.397 -1.224) 1.886 2.213 ( -1.403 0.102 1.986) 2.433 2.317 ( -0.363 1.440 0.507) 1.569 2.349 ( -2.211 1.124 -1.507) 2.903 2.388 ( 2.203 1.536 -1.357) 3.009 2.462 ( -2.575 2.268 1.550) 3.765 2.539 ( 3.100 -2.837 1.842) 4.588 2.601 ( -0.391 -1.689 -0.441) 1.789 2.736 ( 0.337 -1.998 3.090) 3.696 2.758 ( 1.688 0.678 -1.073) 2.112 2.828 ( 3.516 -3.202 -0.366) 4.769 2.880 ( -0.822 0.117 2.509) 2.643 2.893 ( 0.728 -0.090 0.171) 0.753 2.958 ( 5.607 -0.593 0.996) 5.726 2.969 ( -0.794 -0.115 -2.656) 2.774 3.037 ( 0.304 -0.868 0.024) 0.920 3.103 ( -2.651 1.078 -0.174) 2.867 3.121 ( -0.782 -2.293 -3.763) 4.475 3.206 ( 2.184 -2.185 2.423) 3.926 3.244 ( 1.045 -2.321 -0.342) 2.569 3.261 ( 1.304 -1.631 -3.632) 4.189 3.342 ( -0.874 -0.566 -1.354) 1.708 3.366 ( 2.397 2.769 -0.105) 3.664 3.416 ( -3.151 -2.843 3.599) 5.565 3.469 ( -1.155 1.041 0.772) 1.736 3.494 ( 0.010 -1.717 -0.224) 1.731 3.525 ( -1.492 2.804 -0.963) 3.320 3.611 ( -4.751 -1.210 -1.776) 5.215 3.633 ( -0.104 2.191 4.348) 4.870 3.723 ( -1.943 -0.379 -0.544) 2.053 3.881 ( 1.952 -2.417 1.021) 3.270 3.893 ( 0.891 0.058 1.121) 1.433 3.966 ( 1.318 0.140 1.302) 1.858 4.026 ( 3.249 -2.527 -3.522) 5.417 4.084 ( -1.428 0.346 -0.303) 1.501 4.111 ( -0.990 0.363 0.366) 1.116 4.251 ( -0.377 1.833 0.781) 2.028 4.254 ( 0.313 1.489 -0.915) 1.776 4.313 ( 0.352 0.285 -0.758) 0.883 4.334 ( -0.502 -0.078 0.048) 0.510 4.359 ( 0.134 1.157 0.398) 1.231 4.398 ( -0.791 0.065 -0.121) 0.803 4.423 ( 1.979 0.951 0.070) 2.197 4.459 ( 2.163 0.494 -0.239) 2.231 4.505 ( 0.633 0.133 -0.220) 0.683 4.515 ( 0.182 -0.491 -0.587) 0.787 4.533 ( -0.502 0.346 -0.810) 1.014 4.550 ( -0.964 0.206 1.319) 1.646 4.691 ( -0.533 -1.181 0.493) 1.386 4.697 ( -0.189 -1.222 -0.708) 1.425 4.870 ( 0.186 1.540 -0.990) 1.841 4.881 ( -0.206 1.886 1.152) 2.219 4.982 ( 0.664 0.786 -1.480) 1.803 5.036 ( 1.099 0.836 1.106) 1.769 5.068 ( -1.026 0.402 -0.896) 1.420 5.087 ( -0.177 0.999 -0.329) 1.067 5.102 ( -1.494 0.828 0.525) 1.787 5.156 ( -1.678 -0.790 -0.219) 1.867 5.180 ( 0.435 -0.277 0.434) 0.675 5.209 ( 0.339 -0.500 -0.725) 0.944 5.257 ( -0.238 -0.186 1.579) 1.607 5.269 ( -1.486 -1.807 2.387) 3.342 5.376 ( 0.981 -0.715 0.405) 1.280 5.428 ( 0.699 -1.940 -0.110) 2.065 5.463 ( 0.436 0.288 -0.197) 0.559 5.531 ( 1.153 -0.125 -1.539) 1.927 5.605 ( 0.004 0.057 -1.772) 1.773 5.632 ( -0.871 -0.013 1.829) 2.026 5.780 ( -0.232 -1.011 1.017) 1.453 5.801 ( 0.743 -1.593 -2.275) 2.875 8.746 ( -0.512 0.506 0.394) 0.821 8.749 ( -0.171 0.549 -0.639) 0.860 8.943 ( -0.371 0.113 0.059) 0.393 8.947 ( -0.633 0.464 -0.177) 0.804 8.984 ( 1.666 0.116 -0.085) 1.672 9.013 ( 1.340 1.153 -0.425) 1.818 9.103 ( 1.110 0.456 -0.001) 1.200 9.128 ( 1.253 0.221 1.034) 1.640 9.174 ( -0.818 -0.576 -0.030) 1.001 9.185 ( -0.920 -0.835 -0.033) 1.243 9.188 ( -0.291 0.360 0.036) 0.464 9.205 ( -0.212 0.214 -0.091) 0.314 9.213 ( 0.174 -0.260 0.837) 0.893 9.224 ( 0.393 -0.070 -0.046) 0.402 9.292 ( -1.711 -0.307 1.757) 2.472 9.336 ( 0.012 -0.964 -2.600) 2.773 9.430 ( -1.092 0.550 1.278) 1.769 9.484 ( -0.967 -0.517 -1.146) 1.586 9.564 ( 0.907 -1.376 0.774) 1.821 9.599 ( 0.787 -2.395 -0.786) 2.640 9.682 ( 0.314 0.180 -0.513) 0.628 9.689 ( -0.006 0.119 0.416) 0.432 9.948 ( 0.147 -0.152 -0.792) 0.819 9.951 ( -0.314 -0.005 0.654) 0.725 ======================= Grid point 72 (34/40) ======================= q-point: (-0.50 0.14 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 5.443 1.554 -9.283) 10.873 0.821 ( -5.443 1.554 9.283) 10.873 0.923 ( 7.144 1.065 -6.871) 9.969 0.923 ( -7.144 1.065 6.871) 9.969 1.023 ( -6.701 4.369 -5.248) 9.567 1.023 ( 6.701 4.369 5.248) 9.567 1.113 ( -2.853 3.485 -8.465) 9.589 1.113 ( 2.853 3.485 8.465) 9.589 1.339 ( -1.585 2.099 -2.128) 3.384 1.339 ( 1.585 2.099 2.128) 3.384 1.403 ( 3.866 -0.023 -4.667) 6.060 1.403 ( -3.866 -0.023 4.667) 6.060 1.558 ( 7.246 2.227 -5.509) 9.371 1.558 ( -7.246 2.227 5.509) 9.371 1.675 ( -1.155 -0.056 -0.857) 1.439 1.675 ( 1.155 -0.056 0.857) 1.439 1.764 ( -0.801 -3.000 -0.789) 3.204 1.764 ( 0.801 -3.000 0.789) 3.204 1.919 ( -0.975 -0.746 -1.407) 1.867 1.919 ( 0.975 -0.746 1.407) 1.867 1.972 ( 0.621 -1.165 -2.211) 2.575 1.972 ( -0.621 -1.165 2.211) 2.575 2.037 ( 0.373 1.451 -1.724) 2.284 2.037 ( -0.373 1.451 1.724) 2.284 2.097 ( -0.619 1.969 -1.846) 2.769 2.097 ( 0.619 1.969 1.846) 2.769 2.189 ( 1.499 -0.380 -3.752) 4.058 2.189 ( -1.499 -0.380 3.752) 4.058 2.319 ( 0.934 0.297 -3.000) 3.156 2.319 ( -0.934 0.297 3.000) 3.156 2.428 ( 1.335 1.879 -1.781) 2.913 2.428 ( -1.335 1.879 1.781) 2.913 2.591 ( -0.575 -2.116 -0.929) 2.381 2.591 ( 0.575 -2.116 0.929) 2.381 2.768 ( 0.605 -1.782 -3.670) 4.124 2.768 ( -0.605 -1.782 3.670) 4.124 2.874 ( 1.195 -1.080 -1.634) 2.295 2.874 ( -1.195 -1.080 1.634) 2.295 2.925 ( -1.470 0.732 -2.663) 3.128 2.925 ( 1.470 0.732 2.663) 3.128 3.038 ( -0.221 -0.054 -0.685) 0.722 3.038 ( 0.221 -0.054 0.685) 0.722 3.076 ( 0.269 -1.796 -3.116) 3.606 3.076 ( -0.269 -1.796 3.116) 3.606 3.236 ( -0.571 -0.591 -2.485) 2.617 3.236 ( 0.571 -0.591 2.485) 2.617 3.308 ( -0.970 -1.386 -1.690) 2.391 3.308 ( 0.970 -1.386 1.690) 2.391 3.408 ( -3.198 -2.760 0.328) 4.237 3.408 ( 3.198 -2.760 -0.328) 4.237 3.468 ( -1.904 0.147 -3.404) 3.903 3.468 ( 1.904 0.147 3.404) 3.903 3.496 ( -1.823 1.207 -1.526) 2.666 3.496 ( 1.823 1.207 1.526) 2.666 3.690 ( -0.793 1.157 -2.804) 3.135 3.690 ( 0.793 1.157 2.804) 3.135 3.943 ( -2.728 0.328 -0.700) 2.836 3.943 ( 2.728 0.328 0.700) 2.836 3.985 ( -3.329 -2.531 -4.715) 6.303 3.985 ( 3.329 -2.531 4.715) 6.303 4.085 ( -0.671 0.973 -1.478) 1.893 4.085 ( 0.671 0.973 1.478) 1.893 4.252 ( 0.189 1.740 -1.061) 2.046 4.252 ( -0.189 1.740 1.061) 2.046 4.321 ( 0.635 0.266 -0.548) 0.880 4.321 ( -0.635 0.266 0.548) 0.880 4.374 ( -0.731 0.739 -0.678) 1.241 4.374 ( 0.731 0.739 0.678) 1.241 4.470 ( -1.799 0.058 -0.478) 1.863 4.470 ( 1.799 0.058 0.478) 1.863 4.508 ( -0.040 0.128 -0.200) 0.241 4.508 ( 0.040 0.128 0.200) 0.241 4.533 ( 1.422 0.481 -2.563) 2.970 4.533 ( -1.422 0.481 2.563) 2.970 4.691 ( 0.292 -1.107 -1.240) 1.687 4.691 ( -0.292 -1.107 1.240) 1.687 4.876 ( 0.912 1.790 -1.003) 2.245 4.876 ( -0.912 1.790 1.003) 2.245 5.021 ( -2.226 0.169 -0.653) 2.326 5.021 ( 2.226 0.169 0.653) 2.326 5.064 ( -1.020 0.868 -0.232) 1.359 5.064 ( 1.020 0.868 0.232) 1.359 5.113 ( -0.801 0.244 -0.898) 1.228 5.113 ( 0.801 0.244 0.898) 1.228 5.198 ( -1.023 -0.653 -0.698) 1.400 5.198 ( 1.023 -0.653 0.698) 1.400 5.255 ( 0.383 0.106 -1.297) 1.356 5.255 ( -0.383 0.106 1.297) 1.356 5.416 ( -1.056 -1.839 -0.811) 2.270 5.416 ( 1.056 -1.839 0.811) 2.270 5.503 ( -1.773 -0.582 -2.621) 3.218 5.503 ( 1.773 -0.582 2.621) 3.218 5.616 ( 1.210 0.303 -1.406) 1.879 5.616 ( -1.210 0.303 1.406) 1.879 5.792 ( -0.099 -1.338 -2.085) 2.479 5.792 ( 0.099 -1.338 2.085) 2.479 8.743 ( 0.135 0.499 -0.705) 0.874 8.743 ( -0.135 0.499 0.705) 0.874 8.940 ( -0.010 0.236 -0.192) 0.304 8.940 ( 0.010 0.236 0.192) 0.304 9.013 ( -0.576 0.327 -0.173) 0.684 9.013 ( 0.576 0.327 0.173) 0.684 9.139 ( -1.852 0.412 0.130) 1.901 9.139 ( 1.852 0.412 -0.130) 1.901 9.164 ( -0.831 -0.622 -0.624) 1.211 9.164 ( 0.831 -0.622 0.624) 1.211 9.194 ( -0.690 0.440 0.028) 0.819 9.194 ( 0.690 0.440 -0.028) 0.819 9.220 ( -0.229 -0.207 -0.527) 0.611 9.220 ( 0.229 -0.207 0.527) 0.611 9.303 ( -0.834 -1.056 -2.841) 3.143 9.303 ( 0.834 -1.056 2.841) 3.143 9.444 ( -0.941 0.927 -2.403) 2.742 9.444 ( 0.941 0.927 2.403) 2.742 9.592 ( -0.692 -2.144 -1.146) 2.528 9.592 ( 0.692 -2.144 1.146) 2.528 9.688 ( 0.324 -0.009 -0.512) 0.606 9.688 ( -0.324 -0.009 0.512) 0.606 9.948 ( 0.409 -0.152 -1.062) 1.149 9.948 ( -0.409 -0.152 1.062) 1.149 ======================= Grid point 75 (35/40) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -1.380 5.784 -6.742) 8.990 0.849 ( 1.380 5.784 6.742) 8.990 0.977 ( 1.365 8.559 -8.448) 12.103 0.977 ( -1.365 8.559 8.448) 12.103 1.181 ( -1.668 0.375 -1.196) 2.086 1.181 ( 1.668 0.375 1.196) 2.086 1.305 ( -1.571 3.018 -2.760) 4.381 1.305 ( 1.571 3.018 2.760) 4.381 1.377 ( -2.429 2.902 -1.083) 3.937 1.377 ( 2.429 2.902 1.083) 3.937 1.451 ( -4.631 -2.311 -3.858) 6.455 1.451 ( 4.631 -2.311 3.858) 6.455 1.523 ( 1.341 1.513 -4.668) 5.087 1.523 ( -1.341 1.513 4.668) 5.087 1.639 ( -1.747 -1.117 -3.401) 3.983 1.639 ( 1.747 -1.117 3.401) 3.983 1.691 ( -4.046 -0.922 -1.873) 4.553 1.691 ( 4.046 -0.922 1.873) 4.553 1.907 ( -1.824 -1.076 -2.503) 3.279 1.907 ( 1.824 -1.076 2.503) 3.279 1.951 ( -1.745 -2.089 -1.085) 2.930 1.951 ( 1.745 -2.089 1.085) 2.930 2.052 ( -0.489 -0.435 -1.760) 1.877 2.052 ( 0.489 -0.435 1.760) 1.877 2.166 ( -1.578 2.480 -3.939) 4.915 2.166 ( 1.578 2.480 3.939) 4.915 2.229 ( -0.072 2.995 -0.782) 3.096 2.229 ( 0.072 2.995 0.782) 3.096 2.368 ( 1.712 -0.345 -2.690) 3.207 2.368 ( -1.712 -0.345 2.690) 3.207 2.437 ( -1.705 -0.042 -1.393) 2.203 2.437 ( 1.705 -0.042 1.393) 2.203 2.535 ( -1.615 0.099 -1.839) 2.449 2.535 ( 1.615 0.099 1.839) 2.449 2.753 ( -1.858 -1.649 -3.283) 4.117 2.753 ( 1.858 -1.649 3.283) 4.117 2.768 ( -0.705 0.279 -1.944) 2.087 2.768 ( 0.705 0.279 1.944) 2.087 2.892 ( -0.837 -1.267 -1.783) 2.342 2.892 ( 0.837 -1.267 1.783) 2.342 2.992 ( -0.274 -0.718 -2.247) 2.374 2.992 ( 0.274 -0.718 2.247) 2.374 3.085 ( 1.536 -1.285 -4.134) 4.594 3.085 ( -1.536 -1.285 4.134) 4.594 3.173 ( -0.821 -1.281 -2.080) 2.577 3.173 ( 0.821 -1.281 2.080) 2.577 3.319 ( -1.937 -1.641 -4.220) 4.924 3.319 ( 1.937 -1.641 4.220) 4.924 3.381 ( -1.375 -2.255 -3.438) 4.335 3.381 ( 1.375 -2.255 3.438) 4.335 3.450 ( -2.110 0.030 -0.498) 2.168 3.450 ( 2.110 0.030 0.498) 2.168 3.635 ( -0.840 2.622 -5.264) 5.941 3.635 ( 0.840 2.622 5.264) 5.941 3.714 ( 0.198 -0.219 -1.895) 1.918 3.714 ( -0.198 -0.219 1.895) 1.918 3.870 ( -1.663 -2.625 -1.232) 3.343 3.870 ( 1.663 -2.625 1.232) 3.343 3.897 ( 1.804 -1.033 -1.547) 2.591 3.897 ( -1.804 -1.033 1.547) 2.591 4.114 ( -0.438 0.159 -0.467) 0.660 4.114 ( 0.438 0.159 0.467) 0.660 4.292 ( -0.027 1.903 -0.745) 2.044 4.292 ( 0.027 1.903 0.745) 2.044 4.328 ( -0.165 0.734 -0.601) 0.963 4.328 ( 0.165 0.734 0.601) 0.963 4.396 ( -0.235 0.887 -1.316) 1.605 4.396 ( 0.235 0.887 1.316) 1.605 4.431 ( 0.542 0.246 -1.313) 1.441 4.431 ( -0.542 0.246 1.313) 1.441 4.509 ( -0.025 0.397 -0.385) 0.554 4.509 ( 0.025 0.397 0.385) 0.554 4.547 ( 0.893 -0.318 -2.166) 2.365 4.547 ( -0.893 -0.318 2.166) 2.365 4.672 ( 0.026 -1.392 -0.933) 1.676 4.672 ( -0.026 -1.392 0.933) 1.676 4.909 ( -0.155 1.524 -0.195) 1.545 4.909 ( 0.155 1.524 0.195) 1.545 5.028 ( -1.069 1.643 -1.505) 2.471 5.028 ( 1.069 1.643 1.505) 2.471 5.095 ( -0.470 0.228 -1.166) 1.278 5.095 ( 0.470 0.228 1.166) 1.278 5.148 ( 0.095 0.569 -1.354) 1.471 5.148 ( -0.095 0.569 1.354) 1.471 5.188 ( -1.052 -0.788 -0.870) 1.576 5.188 ( 1.052 -0.788 0.870) 1.576 5.233 ( 0.758 -0.921 -1.510) 1.925 5.233 ( -0.758 -0.921 1.510) 1.925 5.366 ( -1.093 -1.478 -0.114) 1.842 5.366 ( 1.093 -1.478 0.114) 1.842 5.507 ( -1.528 0.804 -0.928) 1.960 5.507 ( 1.528 0.804 0.928) 1.960 5.619 ( -0.293 -0.305 -1.574) 1.630 5.619 ( 0.293 -0.305 1.574) 1.630 5.759 ( 0.641 -1.807 -1.163) 2.242 5.759 ( -0.641 -1.807 1.163) 2.242 8.762 ( 0.244 0.410 -0.718) 0.862 8.762 ( -0.244 0.410 0.718) 0.862 8.956 ( -0.214 0.052 -0.120) 0.251 8.956 ( 0.214 0.052 0.120) 0.251 9.003 ( -1.873 1.620 0.373) 2.504 9.003 ( 1.873 1.620 -0.373) 2.504 9.112 ( -0.489 0.562 -0.548) 0.924 9.112 ( 0.489 0.562 0.548) 0.924 9.168 ( -0.259 -1.198 0.006) 1.225 9.168 ( 0.259 -1.198 -0.006) 1.225 9.201 ( 0.072 -0.208 -0.613) 0.651 9.201 ( -0.072 -0.208 0.613) 0.651 9.216 ( 0.335 0.401 -0.395) 0.655 9.216 ( -0.335 0.401 0.395) 0.655 9.315 ( 1.022 -0.861 -1.849) 2.281 9.315 ( -1.022 -0.861 1.849) 2.281 9.454 ( 0.780 -0.134 -1.622) 1.805 9.454 ( -0.780 -0.134 1.622) 1.805 9.536 ( -0.275 -2.238 -1.164) 2.537 9.536 ( 0.275 -2.238 1.164) 2.537 9.688 ( 0.014 0.114 -0.412) 0.428 9.688 ( -0.014 0.114 0.412) 0.428 9.950 ( 0.053 -0.153 -0.663) 0.683 9.950 ( -0.053 -0.153 0.663) 0.683 ======================= Grid point 77 (36/40) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.253 2.626 -5.928) 6.489 0.884 ( 0.685 2.040 -5.044) 5.483 0.955 ( -0.112 4.636 -0.251) 4.645 1.000 ( 0.360 9.564 8.055) 12.509 1.066 ( -7.221 3.160 1.700) 8.063 1.192 ( -1.439 0.053 0.673) 1.589 1.255 ( -4.080 3.868 -3.282) 6.510 1.293 ( -5.034 5.142 1.594) 7.370 1.356 ( 0.515 -0.827 -1.403) 1.708 1.361 ( -0.055 2.200 0.794) 2.339 1.397 ( 0.565 -0.143 -1.848) 1.938 1.482 ( -4.547 -0.670 -3.624) 5.853 1.566 ( 3.113 -1.222 4.555) 5.651 1.586 ( 1.617 1.281 0.804) 2.214 1.629 ( 1.169 -4.409 2.345) 5.128 1.643 ( 6.181 6.798 -0.542) 9.204 1.682 ( 0.059 -1.341 -1.688) 2.156 1.775 ( 2.229 2.034 2.719) 4.062 1.849 ( -1.269 -4.515 -2.545) 5.336 1.902 ( -1.763 -3.329 -2.576) 4.564 1.951 ( 1.820 0.246 1.191) 2.189 1.998 ( 1.664 -0.065 0.335) 1.698 2.011 ( -2.468 1.374 -0.425) 2.856 2.073 ( -0.844 -0.446 2.072) 2.282 2.123 ( 0.839 3.391 -3.266) 4.782 2.184 ( -1.891 0.881 0.787) 2.230 2.200 ( -1.124 1.494 2.486) 3.111 2.239 ( -1.279 3.349 -1.011) 3.725 2.333 ( -0.819 0.370 2.434) 2.595 2.376 ( -1.546 0.332 -0.440) 1.642 2.407 ( 0.761 0.768 -2.860) 3.058 2.429 ( -2.917 -4.491 1.580) 5.584 2.527 ( 1.821 0.216 0.262) 1.852 2.580 ( 0.452 0.795 2.604) 2.760 2.695 ( 0.364 -1.523 0.168) 1.575 2.771 ( -0.170 0.488 -1.137) 1.249 2.787 ( 2.513 -1.622 0.313) 3.007 2.858 ( 2.921 -1.748 -1.487) 3.715 2.905 ( 2.427 -3.842 0.762) 4.608 2.922 ( 0.280 1.817 3.080) 3.587 2.980 ( 0.298 -0.609 1.654) 1.787 3.025 ( 1.202 0.343 -2.071) 2.419 3.082 ( -1.150 -0.577 -0.742) 1.485 3.102 ( -0.594 -0.661 -2.273) 2.441 3.166 ( 2.889 -1.752 0.264) 3.389 3.183 ( -0.978 -3.517 0.213) 3.656 3.242 ( -0.573 -1.321 -0.218) 1.456 3.309 ( -1.893 -4.692 -1.401) 5.250 3.331 ( -2.923 -2.113 0.230) 3.614 3.408 ( -0.909 -2.877 1.759) 3.493 3.438 ( 1.616 1.844 -0.712) 2.553 3.496 ( 1.776 0.303 -1.607) 2.414 3.593 ( -2.111 2.622 -0.525) 3.406 3.630 ( -4.943 3.517 -2.616) 6.607 3.688 ( 0.905 2.468 3.697) 4.536 3.731 ( 0.725 0.799 -1.061) 1.513 3.829 ( 1.680 -1.761 1.979) 3.137 3.881 ( 0.953 -1.804 1.590) 2.587 3.933 ( 1.164 -2.848 -0.064) 3.077 3.968 ( 2.429 -3.346 -2.762) 4.972 4.094 ( -0.764 0.658 -0.061) 1.010 4.114 ( -0.539 0.041 0.552) 0.773 4.287 ( 0.032 1.806 -0.395) 1.849 4.293 ( -0.242 2.095 0.270) 2.126 4.321 ( 0.225 0.416 -0.683) 0.830 4.334 ( -0.153 0.375 -0.087) 0.414 4.384 ( -0.018 1.247 -0.125) 1.254 4.405 ( -0.104 0.820 1.088) 1.366 4.447 ( 0.954 0.763 -0.354) 1.272 4.458 ( 2.189 -0.619 -0.237) 2.288 4.509 ( 0.117 0.285 -0.055) 0.313 4.510 ( -0.099 0.120 0.029) 0.158 4.539 ( -0.527 0.241 1.349) 1.468 4.554 ( 0.065 0.134 -0.487) 0.509 4.666 ( 0.002 -1.193 -0.327) 1.237 4.674 ( -0.404 -1.094 0.757) 1.391 4.904 ( 0.125 1.767 -0.403) 1.817 4.917 ( 0.484 1.515 0.321) 1.622 5.003 ( -0.262 1.438 -1.148) 1.859 5.057 ( 1.084 1.322 0.223) 1.724 5.072 ( -1.391 -0.076 -0.639) 1.533 5.103 ( -0.647 0.533 0.816) 1.170 5.124 ( -1.123 1.273 0.942) 1.941 5.148 ( -0.982 0.168 -1.043) 1.443 5.174 ( 0.399 -0.358 0.284) 0.607 5.198 ( -0.181 -0.838 -0.781) 1.160 5.234 ( -0.019 -1.286 1.968) 2.351 5.254 ( 0.911 -0.143 0.960) 1.331 5.357 ( 0.571 -1.204 -0.068) 1.334 5.387 ( 0.357 -2.107 0.362) 2.168 5.474 ( -0.455 0.773 -0.808) 1.207 5.524 ( -0.224 -0.597 -1.449) 1.583 5.609 ( 0.350 0.343 -0.483) 0.689 5.630 ( -0.325 -0.205 1.208) 1.268 5.755 ( -0.152 -1.442 0.665) 1.595 5.764 ( 0.476 -2.045 -1.297) 2.468 8.756 ( -0.421 0.461 0.109) 0.633 8.759 ( -0.226 0.414 -0.480) 0.673 8.947 ( -0.251 0.369 0.165) 0.476 8.957 ( -0.481 0.422 -0.114) 0.650 8.994 ( 0.857 0.876 0.168) 1.237 9.032 ( 0.409 0.623 -0.233) 0.780 9.115 ( 1.386 0.822 -0.038) 1.612 9.134 ( 0.903 0.394 0.721) 1.221 9.161 ( -0.346 -0.725 0.071) 0.806 9.168 ( -0.274 -0.866 -0.111) 0.915 9.197 ( -0.093 0.456 -0.527) 0.703 9.205 ( 0.023 -0.428 0.612) 0.747 9.207 ( -0.151 -0.054 -0.066) 0.173 9.223 ( 0.107 -0.043 0.152) 0.191 9.287 ( -1.735 -0.235 1.051) 2.042 9.312 ( -0.552 -1.381 -1.897) 2.410 9.444 ( -0.277 0.822 1.618) 1.836 9.473 ( 0.472 -0.448 -0.983) 1.179 9.530 ( 0.543 -2.114 -0.380) 2.215 9.549 ( 0.184 -2.486 0.505) 2.543 9.685 ( 0.066 0.129 -0.309) 0.341 9.690 ( -0.087 -0.048 0.154) 0.183 9.945 ( 0.068 -0.180 -0.836) 0.858 9.949 ( -0.340 -0.190 0.461) 0.604 ======================= Grid point 78 (37/40) ======================= q-point: (-0.50 0.29 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -4.528 -1.693 0.411) 4.852 0.821 ( 4.528 -1.693 -0.411) 4.852 0.966 ( 3.563 3.717 -4.922) 7.123 0.966 ( -3.563 3.717 4.922) 7.123 1.123 ( -4.736 5.665 -7.267) 10.360 1.123 ( 4.736 5.665 7.267) 10.360 1.195 ( -0.059 4.695 -4.377) 6.419 1.195 ( 0.059 4.695 4.377) 6.419 1.378 ( -0.070 -0.426 -3.023) 3.054 1.378 ( 0.070 -0.426 3.023) 3.054 1.393 ( -1.851 0.889 -2.074) 2.918 1.393 ( 1.851 0.889 2.074) 2.918 1.606 ( 0.583 0.587 -2.751) 2.873 1.606 ( -0.583 0.587 2.751) 2.873 1.663 ( -0.346 -0.704 -2.586) 2.703 1.663 ( 0.346 -0.704 2.586) 2.703 1.771 ( -2.535 3.593 -2.043) 4.848 1.771 ( 2.535 3.593 2.043) 4.848 1.851 ( -1.326 -3.967 -2.572) 4.910 1.851 ( 1.326 -3.967 2.572) 4.910 1.982 ( -0.028 0.933 -0.336) 0.992 1.982 ( 0.028 0.933 0.336) 0.992 2.036 ( 1.236 0.041 -2.730) 2.997 2.036 ( -1.236 0.041 2.730) 2.997 2.162 ( -2.834 2.160 -0.671) 3.626 2.162 ( 2.834 2.160 0.671) 3.626 2.186 ( -0.601 1.477 -2.634) 3.080 2.186 ( 0.601 1.477 2.634) 3.080 2.349 ( -0.380 2.539 -2.959) 3.917 2.349 ( 0.380 2.539 2.959) 3.917 2.403 ( -0.416 -4.305 -1.468) 4.568 2.403 ( 0.416 -4.305 1.468) 4.568 2.572 ( -0.750 0.098 -0.368) 0.842 2.572 ( 0.750 0.098 0.368) 0.842 2.736 ( -0.901 -1.072 -2.793) 3.124 2.736 ( 0.901 -1.072 2.793) 3.124 2.855 ( -2.399 -1.186 -1.371) 3.006 2.855 ( 2.399 -1.186 1.371) 3.006 2.943 ( -0.630 -0.530 -2.401) 2.538 2.943 ( 0.630 -0.530 2.401) 2.538 2.992 ( 0.469 -1.655 -2.539) 3.066 2.992 ( -0.469 -1.655 2.539) 3.066 3.068 ( -0.642 -0.033 -0.137) 0.657 3.068 ( 0.642 -0.033 0.137) 0.657 3.203 ( -0.627 -2.812 -1.290) 3.156 3.203 ( 0.627 -2.812 1.290) 3.156 3.252 ( -1.139 -3.171 -1.835) 3.837 3.252 ( 1.139 -3.171 1.835) 3.837 3.351 ( 0.233 -2.224 -2.167) 3.114 3.351 ( -0.233 -2.224 2.167) 3.114 3.506 ( -4.018 1.971 -1.329) 4.668 3.506 ( 4.018 1.971 1.329) 4.668 3.537 ( -1.191 2.919 -1.564) 3.519 3.537 ( 1.191 2.919 1.564) 3.519 3.727 ( -0.312 2.359 -2.366) 3.355 3.727 ( 0.312 2.359 2.366) 3.355 3.905 ( -2.272 -2.849 -2.242) 4.279 3.905 ( 2.272 -2.849 2.242) 4.279 3.939 ( -1.515 -2.853 -3.768) 4.963 3.939 ( 1.515 -2.853 3.768) 4.963 4.100 ( -0.279 0.582 -0.838) 1.058 4.100 ( 0.279 0.582 0.838) 1.058 4.288 ( 0.110 1.845 -0.447) 1.902 4.288 ( -0.110 1.845 0.447) 1.902 4.326 ( 0.402 0.241 -0.533) 0.710 4.326 ( -0.402 0.241 0.533) 0.710 4.396 ( -0.144 1.306 -0.714) 1.496 4.396 ( 0.144 1.306 0.714) 1.496 4.469 ( -0.103 -0.376 -1.033) 1.104 4.469 ( 0.103 -0.376 1.033) 1.104 4.512 ( -0.211 0.317 -0.469) 0.604 4.512 ( 0.211 0.317 0.469) 0.604 4.544 ( 0.859 0.667 -2.910) 3.106 4.544 ( -0.859 0.667 2.910) 3.106 4.669 ( 0.315 -0.936 -0.671) 1.194 4.669 ( -0.315 -0.936 0.671) 1.194 4.915 ( -0.349 1.981 -0.127) 2.015 4.915 ( 0.349 1.981 0.127) 2.015 5.024 ( -1.885 0.088 -0.744) 2.028 5.024 ( 1.885 0.088 0.744) 2.028 5.082 ( -0.869 0.769 -0.018) 1.161 5.082 ( 0.869 0.769 0.018) 1.161 5.125 ( -0.185 0.956 -1.500) 1.789 5.125 ( 0.185 0.956 1.500) 1.789 5.182 ( -0.474 -0.847 -0.375) 1.041 5.182 ( 0.474 -0.847 0.375) 1.041 5.259 ( 0.018 0.419 -1.060) 1.140 5.259 ( -0.018 0.419 1.060) 1.140 5.377 ( 0.300 -2.058 -0.313) 2.103 5.377 ( -0.300 -2.058 0.313) 2.103 5.490 ( -1.526 -0.608 -1.305) 2.098 5.490 ( 1.526 -0.608 1.305) 2.098 5.622 ( 0.522 0.254 -0.882) 1.056 5.622 ( -0.522 0.254 0.882) 1.056 5.760 ( 0.105 -1.735 -1.275) 2.156 5.760 ( -0.105 -1.735 1.275) 2.156 8.753 ( 0.089 0.448 -0.531) 0.700 8.753 ( -0.089 0.448 0.531) 0.700 8.948 ( -0.162 0.566 -0.235) 0.634 8.948 ( 0.162 0.566 0.235) 0.634 9.019 ( -1.226 0.185 0.025) 1.240 9.019 ( 1.226 0.185 -0.025) 1.240 9.144 ( -0.331 -0.075 -0.246) 0.419 9.144 ( 0.331 -0.075 0.246) 0.419 9.158 ( -0.345 0.354 -0.228) 0.545 9.158 ( 0.345 0.354 0.228) 0.545 9.202 ( -0.000 0.231 -0.165) 0.284 9.202 ( 0.000 0.231 0.165) 0.284 9.214 ( -0.647 -0.416 0.002) 0.769 9.214 ( 0.647 -0.416 -0.002) 0.769 9.283 ( -0.358 -0.921 -2.095) 2.317 9.283 ( 0.358 -0.921 2.095) 2.317 9.460 ( -0.092 0.571 -2.425) 2.493 9.460 ( 0.092 0.571 2.425) 2.493 9.545 ( -0.478 -2.462 -0.184) 2.515 9.545 ( 0.478 -2.462 0.184) 2.515 9.687 ( 0.178 -0.040 -0.389) 0.430 9.687 ( -0.178 -0.040 0.389) 0.430 9.945 ( 0.372 -0.225 -0.677) 0.804 9.945 ( -0.372 -0.225 0.677) 0.804 ======================= Grid point 81 (38/40) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.735 2.847 -3.470) 4.548 0.937 ( -0.735 2.847 3.470) 4.548 1.134 ( -2.654 4.611 -4.279) 6.827 1.134 ( 2.654 4.611 4.279) 6.827 1.190 ( 1.005 2.818 -4.132) 5.101 1.190 ( -1.005 2.818 4.132) 5.101 1.320 ( -2.762 -1.773 -2.651) 4.219 1.320 ( 2.762 -1.773 2.651) 4.219 1.400 ( -0.823 0.685 -1.566) 1.897 1.400 ( 0.823 0.685 1.566) 1.897 1.432 ( -2.311 -1.425 -2.785) 3.889 1.432 ( 2.311 -1.425 2.785) 3.889 1.525 ( 1.553 -0.677 -3.366) 3.769 1.525 ( -1.553 -0.677 3.366) 3.769 1.547 ( 2.652 -2.613 -2.443) 4.453 1.547 ( -2.652 -2.613 2.443) 4.453 1.767 ( -2.453 3.048 -0.280) 3.922 1.767 ( 2.453 3.048 0.280) 3.922 1.870 ( -3.378 -1.986 -3.475) 5.238 1.870 ( 3.378 -1.986 3.475) 5.238 1.922 ( -1.275 -0.435 -1.737) 2.198 1.922 ( 1.275 -0.435 1.737) 2.198 2.060 ( -0.136 0.702 -0.074) 0.719 2.060 ( 0.136 0.702 0.074) 0.719 2.226 ( -1.492 3.137 -0.194) 3.479 2.226 ( 1.492 3.137 0.194) 3.479 2.271 ( -0.801 0.487 -1.642) 1.890 2.271 ( 0.801 0.487 1.642) 1.890 2.347 ( 1.169 -0.966 -1.041) 1.840 2.347 ( -1.169 -0.966 1.041) 1.840 2.426 ( 0.015 -0.570 -0.785) 0.970 2.426 ( -0.015 -0.570 0.785) 0.970 2.573 ( -1.258 2.908 -2.424) 3.990 2.573 ( 1.258 2.908 2.424) 3.990 2.697 ( -1.749 -3.263 -3.105) 4.832 2.697 ( 1.749 -3.263 3.105) 4.832 2.790 ( 0.344 0.800 -0.739) 1.142 2.790 ( -0.344 0.800 0.739) 1.142 2.855 ( -0.803 -1.591 -0.648) 1.897 2.855 ( 0.803 -1.591 0.648) 1.897 2.975 ( -0.574 -0.544 -0.929) 1.220 2.975 ( 0.574 -0.544 0.929) 1.220 3.094 ( 0.267 0.487 -2.684) 2.740 3.094 ( -0.267 0.487 2.684) 2.740 3.159 ( 0.304 1.041 -2.123) 2.384 3.159 ( -0.304 1.041 2.123) 2.384 3.253 ( 0.989 -3.914 -1.993) 4.503 3.253 ( -0.989 -3.914 1.993) 4.503 3.351 ( 0.097 -0.817 -0.780) 1.133 3.351 ( -0.097 -0.817 0.780) 1.133 3.465 ( -0.965 0.782 -0.479) 1.331 3.465 ( 0.965 0.782 0.479) 1.331 3.668 ( -1.254 0.988 -2.444) 2.919 3.668 ( 1.254 0.988 2.444) 2.919 3.711 ( -1.030 -0.589 -1.466) 1.886 3.711 ( 1.030 -0.589 1.466) 1.886 3.839 ( 1.692 -0.286 -1.875) 2.541 3.839 ( -1.692 -0.286 1.875) 2.541 3.879 ( 0.979 -0.796 -1.500) 1.960 3.879 ( -0.979 -0.796 1.500) 1.960 4.118 ( -0.133 0.202 -0.185) 0.304 4.118 ( 0.133 0.202 0.185) 0.304 4.313 ( -0.060 0.383 -0.122) 0.407 4.313 ( 0.060 0.383 0.122) 0.407 4.352 ( -0.002 1.227 -0.728) 1.427 4.352 ( 0.002 1.227 0.728) 1.427 4.403 ( -0.600 -0.140 -0.289) 0.680 4.403 ( 0.600 -0.140 0.289) 0.680 4.435 ( -0.618 0.163 -0.283) 0.699 4.435 ( 0.618 0.163 0.283) 0.699 4.518 ( 0.140 0.432 -0.722) 0.853 4.518 ( -0.140 0.432 0.722) 0.853 4.538 ( 0.625 -0.500 -1.423) 1.632 4.538 ( -0.625 -0.500 1.423) 1.632 4.652 ( -0.081 -0.572 -0.342) 0.671 4.652 ( 0.081 -0.572 0.342) 0.671 4.928 ( -0.077 0.517 -0.182) 0.553 4.928 ( 0.077 0.517 0.182) 0.553 5.057 ( -0.821 1.002 -0.364) 1.346 5.057 ( 0.821 1.002 0.364) 1.346 5.096 ( -0.375 0.041 -0.760) 0.848 5.096 ( 0.375 0.041 0.760) 0.848 5.156 ( -0.108 0.120 -0.514) 0.539 5.156 ( 0.108 0.120 0.514) 0.539 5.183 ( -1.225 0.448 -0.191) 1.318 5.183 ( 1.225 0.448 0.191) 1.318 5.211 ( 0.260 -1.231 -0.925) 1.561 5.211 ( -0.260 -1.231 0.925) 1.561 5.349 ( -0.316 -0.381 -0.145) 0.515 5.349 ( 0.316 -0.381 0.145) 0.515 5.518 ( -0.620 0.351 -0.353) 0.795 5.518 ( 0.620 0.351 0.353) 0.795 5.615 ( -0.177 -0.135 -0.566) 0.608 5.615 ( 0.177 -0.135 0.566) 0.608 5.731 ( 0.173 -0.899 -0.471) 1.029 5.731 ( -0.173 -0.899 0.471) 1.029 8.767 ( 0.092 0.109 -0.265) 0.300 8.767 ( -0.092 0.109 0.265) 0.300 8.957 ( -0.015 0.086 -0.126) 0.154 8.957 ( 0.015 0.086 0.126) 0.154 9.029 ( -0.827 0.883 0.135) 1.217 9.029 ( 0.827 0.883 -0.135) 1.217 9.121 ( -0.551 0.267 -0.050) 0.614 9.121 ( 0.551 0.267 0.050) 0.614 9.147 ( 0.292 -0.747 -0.148) 0.816 9.147 ( -0.292 -0.747 0.148) 0.816 9.196 ( 0.083 -0.198 -0.198) 0.292 9.196 ( -0.083 -0.198 0.198) 0.292 9.225 ( 0.066 0.394 -0.257) 0.475 9.225 ( -0.066 0.394 0.257) 0.475 9.298 ( 0.307 -0.662 -0.806) 1.087 9.298 ( -0.307 -0.662 0.806) 1.087 9.464 ( 0.260 1.122 -2.141) 2.432 9.464 ( -0.260 1.122 2.141) 2.432 9.494 ( -0.105 -1.960 -1.855) 2.701 9.494 ( 0.105 -1.960 1.855) 2.701 9.689 ( 0.030 0.023 -0.149) 0.154 9.689 ( -0.030 0.023 0.149) 0.154 9.947 ( -0.001 -0.101 -0.245) 0.265 9.947 ( 0.001 -0.101 0.245) 0.265 ======================= Grid point 83 (39/40) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -5.337 2.956 -2.565) 6.618 0.888 ( -5.307 -1.363 -1.170) 5.603 1.052 ( -1.461 4.583 -4.816) 6.807 1.100 ( -3.966 -0.062 -2.831) 4.873 1.185 ( -1.213 7.316 5.358) 9.149 1.217 ( 1.568 4.170 1.992) 4.880 1.287 ( 0.365 -3.859 0.018) 3.876 1.319 ( -4.659 1.698 -0.972) 5.053 1.352 ( -1.845 -1.251 1.198) 2.531 1.381 ( -0.565 1.314 1.044) 1.771 1.397 ( -0.975 0.265 1.118) 1.506 1.452 ( -2.786 -4.308 -1.139) 5.255 1.550 ( 1.938 -0.301 3.261) 3.805 1.563 ( 1.420 -1.748 1.069) 2.493 1.587 ( 4.530 2.612 -0.911) 5.308 1.645 ( 4.737 -1.615 -1.090) 5.122 1.742 ( -0.817 -1.344 0.492) 1.648 1.760 ( 0.540 -2.925 -0.718) 3.060 1.851 ( 1.562 4.712 -1.337) 5.141 1.878 ( -0.094 0.810 -2.716) 2.836 1.950 ( 2.058 0.558 2.893) 3.595 1.985 ( 2.709 -1.735 3.131) 4.489 2.057 ( -1.068 1.971 -0.249) 2.256 2.072 ( -0.191 0.131 0.028) 0.234 2.180 ( -1.555 2.102 -1.705) 3.122 2.197 ( -2.766 0.238 -0.596) 2.840 2.237 ( -1.494 2.656 0.509) 3.090 2.300 ( 0.992 1.612 -0.666) 2.007 2.304 ( -3.168 -2.651 0.979) 4.245 2.341 ( -0.408 -2.278 -0.747) 2.431 2.400 ( -1.496 2.045 0.976) 2.715 2.431 ( 0.065 -0.094 -1.381) 1.385 2.536 ( -0.681 1.730 -0.489) 1.922 2.587 ( -1.248 -1.815 0.699) 2.311 2.697 ( 2.836 2.245 0.734) 3.691 2.752 ( 0.783 -1.507 0.470) 1.762 2.777 ( -0.166 -0.528 -0.121) 0.567 2.797 ( 1.866 -3.834 1.096) 4.403 2.863 ( 1.635 0.419 -1.684) 2.384 2.899 ( 2.327 -2.993 -0.449) 3.818 3.000 ( 1.717 3.308 0.889) 3.832 3.055 ( 3.089 -0.289 1.372) 3.393 3.080 ( -1.205 0.045 1.036) 1.590 3.101 ( -4.462 -2.510 0.341) 5.131 3.116 ( 0.630 2.532 -2.819) 3.842 3.164 ( 0.978 -0.487 0.285) 1.129 3.196 ( -1.487 -2.122 -0.415) 2.625 3.226 ( -1.559 -3.317 -0.666) 3.725 3.315 ( -1.732 -0.111 -0.417) 1.785 3.340 ( -1.499 -2.868 0.982) 3.382 3.478 ( 2.431 1.438 -1.547) 3.221 3.495 ( 1.788 -0.438 -1.250) 2.225 3.641 ( -2.010 2.457 0.008) 3.174 3.672 ( -2.722 -0.129 -1.790) 3.261 3.724 ( 1.516 1.320 2.993) 3.605 3.737 ( 1.506 -0.020 1.442) 2.085 3.836 ( 1.225 1.965 0.628) 2.399 3.854 ( 0.799 0.238 -0.690) 1.082 3.881 ( 0.817 -2.510 -0.344) 2.661 3.900 ( 0.734 -3.523 -1.394) 3.859 4.107 ( -0.520 0.571 0.094) 0.778 4.114 ( -0.480 -0.154 0.327) 0.601 4.311 ( -0.023 0.639 -0.131) 0.653 4.315 ( 0.027 0.168 -0.265) 0.315 4.337 ( -0.328 1.141 -0.334) 1.233 4.344 ( -0.719 0.373 0.060) 0.812 4.408 ( 0.378 1.308 -0.275) 1.390 4.422 ( -0.260 0.578 0.498) 0.806 4.439 ( 1.932 -0.986 0.118) 2.173 4.444 ( 0.426 -0.815 0.014) 0.920 4.516 ( 0.071 0.326 -0.124) 0.356 4.517 ( -0.142 0.306 0.111) 0.355 4.544 ( 0.248 0.297 1.222) 1.282 4.551 ( 0.580 -0.373 -0.170) 0.710 4.653 ( 0.160 -0.182 0.271) 0.364 4.657 ( -0.020 -0.592 0.756) 0.961 4.929 ( 0.437 0.810 -0.070) 0.923 4.935 ( 0.670 0.308 0.114) 0.746 5.034 ( -1.092 1.700 -0.797) 2.172 5.061 ( -1.016 -0.968 -0.387) 1.455 5.085 ( 0.079 1.308 -0.648) 1.462 5.104 ( -0.303 -0.502 0.089) 0.593 5.147 ( -1.075 1.117 0.912) 1.799 5.157 ( -0.291 0.655 -0.664) 0.977 5.165 ( -0.043 -0.635 0.317) 0.711 5.175 ( -0.848 -1.237 -0.159) 1.508 5.230 ( 2.056 0.740 1.119) 2.455 5.248 ( 2.065 -0.717 0.696) 2.294 5.341 ( -0.326 -0.098 0.112) 0.358 5.354 ( -0.148 -1.287 0.236) 1.317 5.491 ( -1.061 0.976 -1.039) 1.777 5.509 ( -1.050 -0.913 -1.256) 1.874 5.617 ( 0.389 0.426 0.188) 0.607 5.624 ( 0.116 -0.371 0.664) 0.770 5.732 ( 0.094 -0.737 0.157) 0.760 5.733 ( 0.260 -0.918 -0.322) 1.007 8.762 ( -0.308 0.181 -0.126) 0.379 8.763 ( -0.231 0.080 -0.357) 0.433 8.956 ( 0.032 0.457 0.090) 0.467 8.961 ( 0.082 -0.019 -0.034) 0.091 9.015 ( -0.411 1.164 0.343) 1.281 9.032 ( -0.594 -0.560 0.241) 0.851 9.131 ( 1.111 0.776 0.129) 1.361 9.142 ( 0.075 0.256 0.249) 0.365 9.147 ( 1.154 -0.432 0.234) 1.255 9.155 ( 0.854 -0.557 -0.069) 1.022 9.197 ( 0.034 -0.211 0.122) 0.246 9.198 ( 0.140 -0.287 -0.212) 0.383 9.214 ( -0.665 0.630 -0.222) 0.943 9.222 ( -0.360 -0.160 -0.167) 0.428 9.283 ( -1.075 -0.120 0.065) 1.084 9.289 ( -0.757 -0.845 -0.812) 1.395 9.458 ( 0.216 0.763 -0.380) 0.879 9.473 ( -0.233 -0.037 -0.154) 0.282 9.494 ( 0.894 -0.870 0.122) 1.253 9.510 ( 0.118 -1.634 1.405) 2.158 9.687 ( -0.060 0.073 -0.133) 0.163 9.689 ( -0.079 -0.054 -0.063) 0.115 9.943 ( -0.073 -0.001 -0.465) 0.471 9.945 ( -0.223 -0.201 0.017) 0.301 ======================= Grid point 84 (40/40) ======================= q-point: (-0.50 0.43 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.54e-05 2.54e-05 2.54e-05 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.521 -1.163 -1.052) 1.652 0.787 ( -0.521 -1.163 1.052) 1.652 1.035 ( 1.922 2.491 -1.937) 3.695 1.035 ( -1.922 2.491 1.937) 3.695 1.221 ( -1.809 4.252 -3.117) 5.573 1.221 ( 1.809 4.252 3.117) 5.573 1.269 ( -1.580 1.197 -0.976) 2.209 1.269 ( 1.580 1.197 0.976) 2.209 1.363 ( -0.865 0.944 -1.918) 2.306 1.363 ( 0.865 0.944 1.918) 2.306 1.398 ( -1.257 -1.261 -0.199) 1.791 1.398 ( 1.257 -1.261 0.199) 1.791 1.572 ( -0.536 -2.382 -1.080) 2.669 1.572 ( 0.536 -2.382 1.080) 2.669 1.669 ( -2.220 0.964 -0.997) 2.617 1.669 ( 2.220 0.964 0.997) 2.617 1.742 ( -0.844 -3.126 -1.346) 3.507 1.742 ( 0.844 -3.126 1.346) 3.507 1.900 ( -0.538 4.160 -2.224) 4.748 1.900 ( 0.538 4.160 2.224) 4.748 1.983 ( -1.068 -0.671 -0.369) 1.315 1.983 ( 1.068 -0.671 0.369) 1.315 2.054 ( -0.592 1.404 -1.595) 2.205 2.054 ( 0.592 1.404 1.595) 2.205 2.172 ( -0.436 0.085 -0.924) 1.025 2.172 ( 0.436 0.085 0.924) 1.025 2.226 ( -0.575 0.679 -1.108) 1.421 2.226 ( 0.575 0.679 1.108) 1.421 2.329 ( 0.233 -1.856 -1.362) 2.314 2.329 ( -0.233 -1.856 1.362) 2.314 2.408 ( -0.844 3.046 -1.918) 3.697 2.408 ( 0.844 3.046 1.918) 3.697 2.550 ( -1.462 -2.407 -1.107) 3.026 2.550 ( 1.462 -2.407 1.107) 3.026 2.748 ( -1.073 2.404 -0.397) 2.663 2.748 ( 1.073 2.404 0.397) 2.663 2.814 ( -2.236 -3.383 -0.316) 4.067 2.814 ( 2.236 -3.383 0.316) 4.067 2.900 ( -1.975 -1.278 -1.095) 2.595 2.900 ( 1.975 -1.278 1.095) 2.595 3.000 ( -0.650 0.070 -1.017) 1.209 3.000 ( 0.650 0.070 1.017) 1.209 3.086 ( -0.957 2.431 -0.262) 2.625 3.086 ( 0.957 2.431 0.262) 2.625 3.147 ( -2.047 -2.896 -0.170) 3.551 3.147 ( 2.047 -2.896 0.170) 3.551 3.213 ( 0.572 -0.837 -1.499) 1.810 3.213 ( -0.572 -0.837 1.499) 1.810 3.308 ( 0.832 -1.928 -1.146) 2.392 3.308 ( -0.832 -1.928 1.146) 2.392 3.529 ( -0.981 0.541 -0.413) 1.194 3.529 ( 0.981 0.541 0.413) 1.194 3.592 ( -0.381 2.106 -1.568) 2.654 3.592 ( 0.381 2.106 1.568) 2.654 3.764 ( -0.200 1.142 -1.090) 1.591 3.764 ( 0.200 1.142 1.090) 1.591 3.866 ( 0.354 -0.978 -1.475) 1.805 3.866 ( -0.354 -0.978 1.475) 1.805 3.885 ( 0.724 -2.130 -1.651) 2.791 3.885 ( -0.724 -2.130 1.651) 2.791 4.108 ( -0.084 0.190 -0.213) 0.298 4.108 ( 0.084 0.190 0.213) 0.298 4.311 ( -0.105 0.354 -0.177) 0.409 4.311 ( 0.105 0.354 0.177) 0.409 4.336 ( 0.244 0.758 -0.421) 0.901 4.336 ( -0.244 0.758 0.421) 0.901 4.413 ( 0.042 0.393 -0.602) 0.720 4.413 ( -0.042 0.393 0.602) 0.720 4.458 ( 0.083 -0.472 -0.817) 0.948 4.458 ( -0.083 -0.472 0.817) 0.948 4.518 ( 0.044 0.241 -0.384) 0.455 4.518 ( -0.044 0.241 0.384) 0.455 4.553 ( 0.367 0.150 -1.407) 1.461 4.553 ( -0.367 0.150 1.407) 1.461 4.659 ( 0.182 -0.214 -0.130) 0.309 4.659 ( -0.182 -0.214 0.130) 0.309 4.944 ( -0.390 0.931 -0.183) 1.026 4.944 ( 0.390 0.931 0.183) 1.026 5.024 ( -0.996 -0.062 -0.398) 1.074 5.024 ( 0.996 -0.062 0.398) 1.074 5.091 ( -0.434 0.231 -0.018) 0.492 5.091 ( 0.434 0.231 0.018) 0.492 5.143 ( -0.150 0.740 -0.818) 1.113 5.143 ( 0.150 0.740 0.818) 1.113 5.168 ( -0.111 -0.549 -0.347) 0.659 5.168 ( 0.111 -0.549 0.347) 0.659 5.273 ( -0.548 0.787 -0.401) 1.040 5.273 ( 0.548 0.787 0.401) 1.040 5.343 ( -0.391 -1.328 -0.180) 1.396 5.343 ( 0.391 -1.328 0.180) 1.396 5.482 ( -0.602 -0.227 -0.357) 0.736 5.482 ( 0.602 -0.227 0.357) 0.736 5.625 ( 0.140 0.052 -0.305) 0.340 5.625 ( -0.140 0.052 0.305) 0.340 5.735 ( 0.106 -0.780 -0.420) 0.893 5.735 ( -0.106 -0.780 0.420) 0.893 8.758 ( 0.034 0.146 -0.211) 0.259 8.758 ( -0.034 0.146 0.211) 0.259 8.959 ( -0.151 0.438 -0.103) 0.475 8.959 ( 0.151 0.438 0.103) 0.475 9.019 ( -0.610 -0.086 0.038) 0.618 9.019 ( 0.610 -0.086 -0.038) 0.618 9.142 ( 0.147 -0.061 -0.185) 0.244 9.142 ( -0.147 -0.061 0.185) 0.244 9.170 ( -0.318 0.573 -0.138) 0.670 9.170 ( 0.318 0.573 0.138) 0.670 9.199 ( 0.073 -0.395 -0.262) 0.479 9.199 ( -0.073 -0.395 0.262) 0.479 9.209 ( -0.091 -0.118 -0.315) 0.348 9.209 ( 0.091 -0.118 0.315) 0.348 9.272 ( 0.036 -0.283 -0.789) 0.839 9.272 ( -0.036 -0.283 0.789) 0.839 9.464 ( 0.305 -0.021 -1.336) 1.370 9.464 ( -0.305 -0.021 1.336) 1.370 9.511 ( 0.205 -0.902 -0.528) 1.065 9.511 ( -0.205 -0.902 0.528) 1.065 9.687 ( 0.049 -0.012 -0.151) 0.159 9.687 ( -0.049 -0.012 0.151) 0.159 9.941 ( 0.156 -0.107 -0.232) 0.299 9.941 ( -0.156 -0.107 0.232) 0.299 =================== 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 3/13440 10.0 32.123 41.170 43.139 0.000 -5.240 0.000 3/13440 20.0 5.517 6.552 7.579 0.000 -0.759 0.000 3/13440 30.0 2.381 2.789 3.236 0.000 -0.302 0.000 3/13440 40.0 1.439 1.675 1.938 0.000 -0.174 0.000 3/13440 50.0 1.019 1.182 1.364 0.000 -0.120 0.000 3/13440 60.0 0.788 0.912 1.051 0.000 -0.091 0.000 3/13440 70.0 0.643 0.744 0.855 0.000 -0.073 0.000 3/13440 80.0 0.545 0.629 0.722 0.000 -0.061 0.000 3/13440 90.0 0.473 0.546 0.626 0.000 -0.052 0.000 3/13440 100.0 0.418 0.483 0.553 0.000 -0.046 0.000 3/13440 110.0 0.376 0.434 0.496 0.000 -0.041 0.000 3/13440 120.0 0.341 0.394 0.450 0.000 -0.037 0.000 3/13440 130.0 0.313 0.361 0.412 0.000 -0.034 0.000 3/13440 140.0 0.289 0.333 0.381 0.000 -0.031 0.000 3/13440 150.0 0.268 0.309 0.353 0.000 -0.029 0.000 3/13440 160.0 0.250 0.289 0.330 0.000 -0.027 0.000 3/13440 170.0 0.235 0.271 0.310 0.000 -0.025 0.000 3/13440 180.0 0.222 0.256 0.292 0.000 -0.024 0.000 3/13440 190.0 0.209 0.242 0.276 0.000 -0.022 0.000 3/13440 200.0 0.199 0.229 0.262 0.000 -0.021 0.000 3/13440 210.0 0.189 0.218 0.249 0.000 -0.020 0.000 3/13440 220.0 0.180 0.208 0.237 0.000 -0.019 0.000 3/13440 230.0 0.172 0.199 0.227 0.000 -0.018 0.000 3/13440 240.0 0.165 0.191 0.217 0.000 -0.017 0.000 3/13440 250.0 0.158 0.183 0.208 0.000 -0.017 0.000 3/13440 260.0 0.152 0.176 0.200 0.000 -0.016 0.000 3/13440 270.0 0.146 0.169 0.193 0.000 -0.015 0.000 3/13440 280.0 0.141 0.163 0.186 0.000 -0.015 0.000 3/13440 290.0 0.136 0.158 0.179 0.000 -0.014 0.000 3/13440 300.0 0.132 0.152 0.173 0.000 -0.014 0.000 3/13440 310.0 0.127 0.147 0.168 0.000 -0.013 0.000 3/13440 320.0 0.123 0.143 0.163 0.000 -0.013 0.000 3/13440 330.0 0.120 0.139 0.158 0.000 -0.013 0.000 3/13440 340.0 0.116 0.134 0.153 0.000 -0.012 0.000 3/13440 350.0 0.113 0.131 0.149 0.000 -0.012 0.000 3/13440 360.0 0.110 0.127 0.144 0.000 -0.012 0.000 3/13440 370.0 0.107 0.124 0.141 0.000 -0.011 0.000 3/13440 380.0 0.104 0.120 0.137 0.000 -0.011 0.000 3/13440 390.0 0.101 0.117 0.133 0.000 -0.011 0.000 3/13440 400.0 0.099 0.114 0.130 0.000 -0.010 0.000 3/13440 410.0 0.096 0.112 0.127 0.000 -0.010 0.000 3/13440 420.0 0.094 0.109 0.124 0.000 -0.010 0.000 3/13440 430.0 0.092 0.107 0.121 0.000 -0.010 0.000 3/13440 440.0 0.090 0.104 0.118 0.000 -0.009 0.000 3/13440 450.0 0.088 0.102 0.116 0.000 -0.009 0.000 3/13440 460.0 0.086 0.100 0.113 0.000 -0.009 0.000 3/13440 470.0 0.084 0.098 0.111 0.000 -0.009 0.000 3/13440 480.0 0.082 0.096 0.109 0.000 -0.009 0.000 3/13440 490.0 0.081 0.094 0.106 0.000 -0.008 0.000 3/13440 500.0 0.079 0.092 0.104 0.000 -0.008 0.000 3/13440 510.0 0.078 0.090 0.102 0.000 -0.008 0.000 3/13440 520.0 0.076 0.088 0.100 0.000 -0.008 0.000 3/13440 530.0 0.075 0.087 0.098 0.000 -0.008 0.000 3/13440 540.0 0.073 0.085 0.097 0.000 -0.008 0.000 3/13440 550.0 0.072 0.084 0.095 0.000 -0.008 0.000 3/13440 560.0 0.071 0.082 0.093 0.000 -0.007 0.000 3/13440 570.0 0.070 0.081 0.092 0.000 -0.007 0.000 3/13440 580.0 0.068 0.079 0.090 0.000 -0.007 0.000 3/13440 590.0 0.067 0.078 0.088 0.000 -0.007 0.000 3/13440 600.0 0.066 0.077 0.087 0.000 -0.007 0.000 3/13440 610.0 0.065 0.075 0.086 0.000 -0.007 0.000 3/13440 620.0 0.064 0.074 0.084 0.000 -0.007 0.000 3/13440 630.0 0.063 0.073 0.083 0.000 -0.007 0.000 3/13440 640.0 0.062 0.072 0.082 0.000 -0.006 0.000 3/13440 650.0 0.061 0.071 0.080 0.000 -0.006 0.000 3/13440 660.0 0.060 0.070 0.079 0.000 -0.006 0.000 3/13440 670.0 0.059 0.069 0.078 0.000 -0.006 0.000 3/13440 680.0 0.058 0.068 0.077 0.000 -0.006 0.000 3/13440 690.0 0.058 0.067 0.076 0.000 -0.006 0.000 3/13440 700.0 0.057 0.066 0.075 0.000 -0.006 0.000 3/13440 710.0 0.056 0.065 0.074 0.000 -0.006 0.000 3/13440 720.0 0.055 0.064 0.073 0.000 -0.006 0.000 3/13440 730.0 0.054 0.063 0.072 0.000 -0.006 0.000 3/13440 740.0 0.054 0.062 0.071 0.000 -0.006 0.000 3/13440 750.0 0.053 0.062 0.070 0.000 -0.006 0.000 3/13440 760.0 0.052 0.061 0.069 0.000 -0.005 0.000 3/13440 770.0 0.052 0.060 0.068 0.000 -0.005 0.000 3/13440 780.0 0.051 0.059 0.067 0.000 -0.005 0.000 3/13440 790.0 0.050 0.059 0.066 0.000 -0.005 0.000 3/13440 800.0 0.050 0.058 0.066 0.000 -0.005 0.000 3/13440 810.0 0.049 0.057 0.065 0.000 -0.005 0.000 3/13440 820.0 0.049 0.056 0.064 0.000 -0.005 0.000 3/13440 830.0 0.048 0.056 0.063 0.000 -0.005 0.000 3/13440 840.0 0.047 0.055 0.062 0.000 -0.005 0.000 3/13440 850.0 0.047 0.055 0.062 0.000 -0.005 0.000 3/13440 860.0 0.046 0.054 0.061 0.000 -0.005 0.000 3/13440 870.0 0.046 0.053 0.060 0.000 -0.005 0.000 3/13440 880.0 0.045 0.053 0.060 0.000 -0.005 0.000 3/13440 890.0 0.045 0.052 0.059 0.000 -0.005 0.000 3/13440 900.0 0.044 0.052 0.058 0.000 -0.005 0.000 3/13440 910.0 0.044 0.051 0.058 0.000 -0.005 0.000 3/13440 920.0 0.043 0.050 0.057 0.000 -0.005 0.000 3/13440 930.0 0.043 0.050 0.056 0.000 -0.004 0.000 3/13440 940.0 0.042 0.049 0.056 0.000 -0.004 0.000 3/13440 950.0 0.042 0.049 0.055 0.000 -0.004 0.000 3/13440 960.0 0.042 0.048 0.055 0.000 -0.004 0.000 3/13440 970.0 0.041 0.048 0.054 0.000 -0.004 0.000 3/13440 980.0 0.041 0.047 0.054 0.000 -0.004 0.000 3/13440 990.0 0.040 0.047 0.053 0.000 -0.004 0.000 3/13440 1000.0 0.040 0.047 0.053 0.000 -0.004 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m474.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:19:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|