----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:30:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.903342690000000 4.903342690000000 4.903342690000000 b 4.903342690000000 -4.903342690000000 4.903342690000000 c 4.903342690000000 4.903342690000000 -4.903342690000000 Atomic positions (fractional): *1 O 0.54606460616450 0.53547279989016 0.77262195799321 15.999 2 O 0.72655735182871 0.98940819372565 0.95393539383550 15.999 3 O 0.72737804200679 0.26285084189694 0.77344264817129 15.999 4 O 0.96452720010984 0.51059180627435 0.23714915810306 15.999 5 O 0.98940819372565 0.95393539383550 0.72655735182871 15.999 6 O 0.77344264817129 0.72737804200679 0.26285084189694 15.999 7 O 0.51059180627435 0.23714915810306 0.96452720010984 15.999 8 O 0.77262195799321 0.54606460616450 0.53547279989016 15.999 9 O 0.53547279989016 0.77262195799321 0.54606460616450 15.999 10 O 0.95393539383550 0.72655735182871 0.98940819372565 15.999 11 O 0.26285084189694 0.77344264817129 0.72737804200679 15.999 12 O 0.23714915810306 0.96452720010984 0.51059180627435 15.999 13 O 0.45393539383550 0.46452720010984 0.22737804200679 15.999 14 O 0.27344264817129 0.01059180627435 0.04606460616450 15.999 15 O 0.27262195799321 0.73714915810306 0.22655735182871 15.999 16 O 0.03547279989016 0.48940819372565 0.76285084189694 15.999 17 O 0.01059180627435 0.04606460616450 0.27344264817129 15.999 18 O 0.22655735182871 0.27262195799321 0.73714915810306 15.999 19 O 0.48940819372565 0.76285084189694 0.03547279989016 15.999 20 O 0.22737804200679 0.45393539383550 0.46452720010984 15.999 21 O 0.46452720010984 0.22737804200679 0.45393539383550 15.999 22 O 0.04606460616450 0.27344264817129 0.01059180627435 15.999 23 O 0.73714915810306 0.22655735182871 0.27262195799321 15.999 24 O 0.76285084189694 0.03547279989016 0.48940819372565 15.999 *25 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 26 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 27 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 28 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 *29 Sc 0.96374471961842 0.25000000000000 0.21374471961842 44.956 30 Sc 0.75000000000000 0.28625528038158 0.53625528038158 44.956 31 Sc 0.28625528038158 0.53625528038158 0.75000000000000 44.956 32 Sc 0.25000000000000 0.21374471961842 0.96374471961842 44.956 33 Sc 0.21374471961842 0.96374471961842 0.25000000000000 44.956 34 Sc 0.53625528038158 0.75000000000000 0.28625528038158 44.956 35 Sc 0.03625528038158 0.75000000000000 0.78625528038158 44.956 36 Sc 0.25000000000000 0.71374471961842 0.46374471961842 44.956 37 Sc 0.71374471961842 0.46374471961842 0.25000000000000 44.956 38 Sc 0.75000000000000 0.78625528038158 0.03625528038158 44.956 39 Sc 0.78625528038158 0.03625528038158 0.75000000000000 44.956 40 Sc 0.46374471961842 0.25000000000000 0.71374471961842 44.956 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.806685379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.806685379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.806685379999999 Atomic positions (fractional): *1 O 0.38101507585943 0.39160688213378 0.15445772403072 15.999 > 1 2 O 0.10839311786622 0.84554227596928 0.88101507585943 15.999 > 2 3 O 0.15445772403072 0.61898492414057 0.10839311786622 15.999 > 3 4 O 0.89160688213378 0.34554227596928 0.61898492414057 15.999 > 4 5 O 0.34554227596928 0.38101507585943 0.60839311786622 15.999 > 5 6 O 0.10839311786622 0.15445772403072 0.61898492414057 15.999 > 6 7 O 0.34554227596928 0.61898492414057 0.89160688213378 15.999 > 7 8 O 0.15445772403072 0.38101507585943 0.39160688213378 15.999 > 8 9 O 0.89160688213378 0.65445772403072 0.88101507585943 15.999 > 9 10 O 0.38101507585943 0.60839311786622 0.34554227596928 15.999 > 10 11 O 0.11898492414057 0.60839311786622 0.65445772403072 15.999 > 11 12 O 0.11898492414057 0.39160688213378 0.84554227596928 15.999 > 12 13 O 0.11898492414057 0.10839311786622 0.34554227596928 15.999 > 13 14 O 0.39160688213378 0.65445772403072 0.61898492414057 15.999 > 14 15 O 0.34554227596928 0.88101507585943 0.39160688213378 15.999 > 15 16 O 0.60839311786622 0.15445772403072 0.88101507585943 15.999 > 16 17 O 0.15445772403072 0.11898492414057 0.89160688213378 15.999 > 17 18 O 0.39160688213378 0.34554227596928 0.88101507585943 15.999 > 18 19 O 0.15445772403072 0.88101507585943 0.60839311786622 15.999 > 19 20 O 0.34554227596928 0.11898492414057 0.10839311786622 15.999 > 20 21 O 0.60839311786622 0.84554227596928 0.61898492414057 15.999 > 21 22 O 0.11898492414057 0.89160688213378 0.15445772403072 15.999 > 22 23 O 0.38101507585943 0.89160688213378 0.84554227596928 15.999 > 23 24 O 0.38101507585943 0.10839311786622 0.65445772403072 15.999 > 24 25 O 0.88101507585943 0.89160688213378 0.65445772403072 15.999 > 1 26 O 0.60839311786622 0.34554227596928 0.38101507585943 15.999 > 2 27 O 0.65445772403072 0.11898492414057 0.60839311786622 15.999 > 3 28 O 0.39160688213378 0.84554227596928 0.11898492414057 15.999 > 4 29 O 0.84554227596928 0.88101507585943 0.10839311786622 15.999 > 5 30 O 0.60839311786622 0.65445772403072 0.11898492414057 15.999 > 6 31 O 0.84554227596928 0.11898492414057 0.39160688213378 15.999 > 7 32 O 0.65445772403072 0.88101507585943 0.89160688213378 15.999 > 8 33 O 0.39160688213378 0.15445772403072 0.38101507585943 15.999 > 9 34 O 0.88101507585943 0.10839311786622 0.84554227596928 15.999 > 10 35 O 0.61898492414057 0.10839311786622 0.15445772403072 15.999 > 11 36 O 0.61898492414057 0.89160688213378 0.34554227596928 15.999 > 12 37 O 0.61898492414057 0.60839311786622 0.84554227596928 15.999 > 13 38 O 0.89160688213378 0.15445772403072 0.11898492414057 15.999 > 14 39 O 0.84554227596928 0.38101507585943 0.89160688213378 15.999 > 15 40 O 0.10839311786622 0.65445772403072 0.38101507585943 15.999 > 16 41 O 0.65445772403072 0.61898492414057 0.39160688213378 15.999 > 17 42 O 0.89160688213378 0.84554227596928 0.38101507585943 15.999 > 18 43 O 0.65445772403072 0.38101507585943 0.10839311786622 15.999 > 19 44 O 0.84554227596928 0.61898492414057 0.60839311786622 15.999 > 20 45 O 0.10839311786622 0.34554227596928 0.11898492414057 15.999 > 21 46 O 0.61898492414057 0.39160688213378 0.65445772403072 15.999 > 22 47 O 0.88101507585943 0.39160688213378 0.34554227596928 15.999 > 23 48 O 0.88101507585943 0.60839311786622 0.15445772403072 15.999 > 24 *49 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 25 50 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 26 51 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 27 52 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 28 *53 Sc 0.75000000000000 0.46374471961842 0.50000000000000 44.956 > 29 54 Sc 0.53625528038158 0.00000000000000 0.75000000000000 44.956 > 30 55 Sc 0.50000000000000 0.25000000000000 0.03625528038158 44.956 > 31 56 Sc 0.46374471961842 0.50000000000000 0.75000000000000 44.956 > 32 57 Sc 0.00000000000000 0.25000000000000 0.96374471961842 44.956 > 33 58 Sc 0.25000000000000 0.03625528038158 0.50000000000000 44.956 > 34 59 Sc 0.75000000000000 0.03625528038158 0.00000000000000 44.956 > 35 60 Sc 0.96374471961842 0.50000000000000 0.75000000000000 44.956 > 36 61 Sc 0.00000000000000 0.25000000000000 0.46374471961842 44.956 > 37 62 Sc 0.03625528038158 0.00000000000000 0.75000000000000 44.956 > 38 63 Sc 0.50000000000000 0.25000000000000 0.53625528038158 44.956 > 39 64 Sc 0.25000000000000 0.46374471961842 0.00000000000000 44.956 > 40 65 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 25 66 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 26 67 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 27 68 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 28 69 Sc 0.25000000000000 0.96374471961842 0.00000000000000 44.956 > 29 70 Sc 0.03625528038158 0.50000000000000 0.25000000000000 44.956 > 30 71 Sc 0.00000000000000 0.75000000000000 0.53625528038158 44.956 > 31 72 Sc 0.96374471961842 0.00000000000000 0.25000000000000 44.956 > 32 73 Sc 0.50000000000000 0.75000000000000 0.46374471961842 44.956 > 33 74 Sc 0.75000000000000 0.53625528038158 0.00000000000000 44.956 > 34 75 Sc 0.25000000000000 0.53625528038158 0.50000000000000 44.956 > 35 76 Sc 0.46374471961842 0.00000000000000 0.25000000000000 44.956 > 36 77 Sc 0.50000000000000 0.75000000000000 0.96374471961842 44.956 > 37 78 Sc 0.53625528038158 0.50000000000000 0.25000000000000 44.956 > 38 79 Sc 0.00000000000000 0.75000000000000 0.03625528038158 44.956 > 39 80 Sc 0.75000000000000 0.96374471961842 0.50000000000000 44.956 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.806685379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.806685379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.806685379999999 Atomic positions (fractional): *1 O 0.38101507585943 0.39160688213378 0.15445772403072 15.999 > 1 2 O 0.10839311786622 0.84554227596928 0.88101507585943 15.999 > 2 3 O 0.15445772403072 0.61898492414057 0.10839311786622 15.999 > 3 4 O 0.89160688213378 0.34554227596928 0.61898492414057 15.999 > 4 5 O 0.34554227596928 0.38101507585943 0.60839311786622 15.999 > 5 6 O 0.10839311786622 0.15445772403072 0.61898492414057 15.999 > 6 7 O 0.34554227596928 0.61898492414057 0.89160688213378 15.999 > 7 8 O 0.15445772403072 0.38101507585943 0.39160688213378 15.999 > 8 9 O 0.89160688213378 0.65445772403072 0.88101507585943 15.999 > 9 10 O 0.38101507585943 0.60839311786622 0.34554227596928 15.999 > 10 11 O 0.11898492414057 0.60839311786622 0.65445772403072 15.999 > 11 12 O 0.11898492414057 0.39160688213378 0.84554227596928 15.999 > 12 13 O 0.11898492414057 0.10839311786622 0.34554227596928 15.999 > 13 14 O 0.39160688213378 0.65445772403072 0.61898492414057 15.999 > 14 15 O 0.34554227596928 0.88101507585943 0.39160688213378 15.999 > 15 16 O 0.60839311786622 0.15445772403072 0.88101507585943 15.999 > 16 17 O 0.15445772403072 0.11898492414057 0.89160688213378 15.999 > 17 18 O 0.39160688213378 0.34554227596928 0.88101507585943 15.999 > 18 19 O 0.15445772403072 0.88101507585943 0.60839311786622 15.999 > 19 20 O 0.34554227596928 0.11898492414057 0.10839311786622 15.999 > 20 21 O 0.60839311786622 0.84554227596928 0.61898492414057 15.999 > 21 22 O 0.11898492414057 0.89160688213378 0.15445772403072 15.999 > 22 23 O 0.38101507585943 0.89160688213378 0.84554227596928 15.999 > 23 24 O 0.38101507585943 0.10839311786622 0.65445772403072 15.999 > 24 25 O 0.88101507585943 0.89160688213378 0.65445772403072 15.999 > 1 26 O 0.60839311786622 0.34554227596928 0.38101507585943 15.999 > 2 27 O 0.65445772403072 0.11898492414057 0.60839311786622 15.999 > 3 28 O 0.39160688213378 0.84554227596928 0.11898492414057 15.999 > 4 29 O 0.84554227596928 0.88101507585943 0.10839311786622 15.999 > 5 30 O 0.60839311786622 0.65445772403072 0.11898492414057 15.999 > 6 31 O 0.84554227596928 0.11898492414057 0.39160688213378 15.999 > 7 32 O 0.65445772403072 0.88101507585943 0.89160688213378 15.999 > 8 33 O 0.39160688213378 0.15445772403072 0.38101507585943 15.999 > 9 34 O 0.88101507585943 0.10839311786622 0.84554227596928 15.999 > 10 35 O 0.61898492414057 0.10839311786622 0.15445772403072 15.999 > 11 36 O 0.61898492414057 0.89160688213378 0.34554227596928 15.999 > 12 37 O 0.61898492414057 0.60839311786622 0.84554227596928 15.999 > 13 38 O 0.89160688213378 0.15445772403072 0.11898492414057 15.999 > 14 39 O 0.84554227596928 0.38101507585943 0.89160688213378 15.999 > 15 40 O 0.10839311786622 0.65445772403072 0.38101507585943 15.999 > 16 41 O 0.65445772403072 0.61898492414057 0.39160688213378 15.999 > 17 42 O 0.89160688213378 0.84554227596928 0.38101507585943 15.999 > 18 43 O 0.65445772403072 0.38101507585943 0.10839311786622 15.999 > 19 44 O 0.84554227596928 0.61898492414057 0.60839311786622 15.999 > 20 45 O 0.10839311786622 0.34554227596928 0.11898492414057 15.999 > 21 46 O 0.61898492414057 0.39160688213378 0.65445772403072 15.999 > 22 47 O 0.88101507585943 0.39160688213378 0.34554227596928 15.999 > 23 48 O 0.88101507585943 0.60839311786622 0.15445772403072 15.999 > 24 *49 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 25 50 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 26 51 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 27 52 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 28 *53 Sc 0.75000000000000 0.46374471961842 0.50000000000000 44.956 > 29 54 Sc 0.53625528038158 0.00000000000000 0.75000000000000 44.956 > 30 55 Sc 0.50000000000000 0.25000000000000 0.03625528038158 44.956 > 31 56 Sc 0.46374471961842 0.50000000000000 0.75000000000000 44.956 > 32 57 Sc 0.00000000000000 0.25000000000000 0.96374471961842 44.956 > 33 58 Sc 0.25000000000000 0.03625528038158 0.50000000000000 44.956 > 34 59 Sc 0.75000000000000 0.03625528038158 0.00000000000000 44.956 > 35 60 Sc 0.96374471961842 0.50000000000000 0.75000000000000 44.956 > 36 61 Sc 0.00000000000000 0.25000000000000 0.46374471961842 44.956 > 37 62 Sc 0.03625528038158 0.00000000000000 0.75000000000000 44.956 > 38 63 Sc 0.50000000000000 0.25000000000000 0.53625528038158 44.956 > 39 64 Sc 0.25000000000000 0.46374471961842 0.00000000000000 44.956 > 40 65 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 25 66 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 26 67 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 27 68 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 28 69 Sc 0.25000000000000 0.96374471961842 0.00000000000000 44.956 > 29 70 Sc 0.03625528038158 0.50000000000000 0.25000000000000 44.956 > 30 71 Sc 0.00000000000000 0.75000000000000 0.53625528038158 44.956 > 31 72 Sc 0.96374471961842 0.00000000000000 0.25000000000000 44.956 > 32 73 Sc 0.50000000000000 0.75000000000000 0.46374471961842 44.956 > 33 74 Sc 0.75000000000000 0.53625528038158 0.00000000000000 44.956 > 34 75 Sc 0.25000000000000 0.53625528038158 0.50000000000000 44.956 > 35 76 Sc 0.46374471961842 0.00000000000000 0.25000000000000 44.956 > 36 77 Sc 0.50000000000000 0.75000000000000 0.96374471961842 44.956 > 37 78 Sc 0.53625528038158 0.50000000000000 0.25000000000000 44.956 > 38 79 Sc 0.00000000000000 0.75000000000000 0.03625528038158 44.956 > 39 80 Sc 0.75000000000000 0.96374471961842 0.50000000000000 44.956 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6616668 0.0000000 0.0000000 0.0000000 4.6616668 0.0000000 0.0000000 0.0000000 4.6616668 -------------------------- Born effective charges -------------------------- 1 O -2.8160838 -0.2069116 -0.1993023 -0.3503485 -2.3437683 -0.0677713 -0.2761457 -0.0427135 -2.4099520 2 O -2.3437683 -0.0677713 0.3503485 -0.0427135 -2.4099520 0.2761457 0.2069116 0.1993023 -2.8160838 3 O -2.4099520 0.2761457 0.0427135 0.1993023 -2.8160838 -0.2069116 0.0677713 -0.3503485 -2.3437683 4 O -2.3437683 0.0677713 0.3503485 0.0427135 -2.4099520 -0.2761457 0.2069116 -0.1993023 -2.8160838 5 O -2.4099520 0.2761457 -0.0427135 0.1993023 -2.8160838 0.2069116 -0.0677713 0.3503485 -2.3437683 6 O -2.3437683 0.0677713 -0.3503485 0.0427135 -2.4099520 0.2761457 -0.2069116 0.1993023 -2.8160838 7 O -2.4099520 -0.2761457 0.0427135 -0.1993023 -2.8160838 0.2069116 0.0677713 0.3503485 -2.3437683 8 O -2.4099520 -0.2761457 -0.0427135 -0.1993023 -2.8160838 -0.2069116 -0.0677713 -0.3503485 -2.3437683 9 O -2.3437683 -0.0677713 -0.3503485 -0.0427135 -2.4099520 -0.2761457 -0.2069116 -0.1993023 -2.8160838 10 O -2.8160838 0.2069116 0.1993023 0.3503485 -2.3437683 -0.0677713 0.2761457 -0.0427135 -2.4099520 11 O -2.8160838 -0.2069116 0.1993023 -0.3503485 -2.3437683 0.0677713 0.2761457 0.0427135 -2.4099520 12 O -2.8160838 0.2069116 -0.1993023 0.3503485 -2.3437683 0.0677713 -0.2761457 0.0427135 -2.4099520 13 O -2.8160838 -0.2069116 -0.1993023 -0.3503485 -2.3437683 -0.0677713 -0.2761457 -0.0427135 -2.4099520 14 O -2.3437683 -0.0677713 0.3503485 -0.0427135 -2.4099520 0.2761457 0.2069116 0.1993023 -2.8160838 15 O -2.4099520 0.2761457 0.0427135 0.1993023 -2.8160838 -0.2069116 0.0677713 -0.3503485 -2.3437683 16 O -2.3437683 0.0677713 0.3503485 0.0427135 -2.4099520 -0.2761457 0.2069116 -0.1993023 -2.8160838 17 O -2.4099520 0.2761457 -0.0427135 0.1993023 -2.8160838 0.2069116 -0.0677713 0.3503485 -2.3437683 18 O -2.3437683 0.0677713 -0.3503485 0.0427135 -2.4099520 0.2761457 -0.2069116 0.1993023 -2.8160838 19 O -2.4099520 -0.2761457 0.0427135 -0.1993023 -2.8160838 0.2069116 0.0677713 0.3503485 -2.3437683 20 O -2.4099520 -0.2761457 -0.0427135 -0.1993023 -2.8160838 -0.2069116 -0.0677713 -0.3503485 -2.3437683 21 O -2.3437683 -0.0677713 -0.3503485 -0.0427135 -2.4099520 -0.2761457 -0.2069116 -0.1993023 -2.8160838 22 O -2.8160838 0.2069116 0.1993023 0.3503485 -2.3437683 -0.0677713 0.2761457 -0.0427135 -2.4099520 23 O -2.8160838 -0.2069116 0.1993023 -0.3503485 -2.3437683 0.0677713 0.2761457 0.0427135 -2.4099520 24 O -2.8160838 0.2069116 -0.1993023 0.3503485 -2.3437683 0.0677713 -0.2761457 0.0427135 -2.4099520 25 Sc 3.9061163 -0.4508416 -0.5653809 -0.5653809 3.9061163 -0.4508416 -0.4508416 -0.5653809 3.9061163 26 Sc 3.9061163 -0.4508416 0.5653809 -0.5653809 3.9061163 0.4508416 0.4508416 0.5653809 3.9061163 27 Sc 3.9061163 0.4508416 0.5653809 0.5653809 3.9061163 -0.4508416 0.4508416 -0.5653809 3.9061163 28 Sc 3.9061163 0.4508416 -0.5653809 0.5653809 3.9061163 0.4508416 -0.4508416 0.5653809 3.9061163 29 Sc 3.6187320 0.0000000 0.3700958 0.0000000 3.5666283 0.0000000 0.5010645 0.0000000 4.0481316 30 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 31 Sc 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 32 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 33 Sc 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 34 Sc 3.6187320 0.0000000 -0.3700958 0.0000000 3.5666283 0.0000000 -0.5010645 0.0000000 4.0481316 35 Sc 3.6187320 0.0000000 0.3700958 0.0000000 3.5666283 0.0000000 0.5010645 0.0000000 4.0481316 36 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 37 Sc 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 38 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 39 Sc 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 40 Sc 3.6187320 0.0000000 -0.3700958 0.0000000 3.5666283 0.0000000 -0.5010645 0.0000000 4.0481316 ---------------------------------------------------------------------------- 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: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.449 Solver_block: 200 / 240 - Time: 0.482 Solver_block: 240 / 240 - Time: 0.319 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.383 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 648 Number of blocks in projector: 648 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 248 Use standard eigh solver. Tree of FC basis block matrices: - (648, 631), data: False |-- (248, 241), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:30:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.903342690000000 4.903342690000000 4.903342690000000 b 4.903342690000000 -4.903342690000000 4.903342690000000 c 4.903342690000000 4.903342690000000 -4.903342690000000 Atomic positions (fractional): 1 O 0.54606460616450 0.53547279989016 0.77262195799321 15.999 2 O 0.72655735182871 0.98940819372565 0.95393539383550 15.999 3 O 0.72737804200679 0.26285084189694 0.77344264817129 15.999 4 O 0.96452720010984 0.51059180627435 0.23714915810306 15.999 5 O 0.98940819372565 0.95393539383550 0.72655735182871 15.999 6 O 0.77344264817129 0.72737804200679 0.26285084189694 15.999 7 O 0.51059180627435 0.23714915810306 0.96452720010984 15.999 8 O 0.77262195799321 0.54606460616450 0.53547279989016 15.999 9 O 0.53547279989016 0.77262195799321 0.54606460616450 15.999 10 O 0.95393539383550 0.72655735182871 0.98940819372565 15.999 11 O 0.26285084189694 0.77344264817129 0.72737804200679 15.999 12 O 0.23714915810306 0.96452720010984 0.51059180627435 15.999 13 O 0.45393539383550 0.46452720010984 0.22737804200679 15.999 14 O 0.27344264817129 0.01059180627435 0.04606460616450 15.999 15 O 0.27262195799321 0.73714915810306 0.22655735182871 15.999 16 O 0.03547279989016 0.48940819372565 0.76285084189694 15.999 17 O 0.01059180627435 0.04606460616450 0.27344264817129 15.999 18 O 0.22655735182871 0.27262195799321 0.73714915810306 15.999 19 O 0.48940819372565 0.76285084189694 0.03547279989016 15.999 20 O 0.22737804200679 0.45393539383550 0.46452720010984 15.999 21 O 0.46452720010984 0.22737804200679 0.45393539383550 15.999 22 O 0.04606460616450 0.27344264817129 0.01059180627435 15.999 23 O 0.73714915810306 0.22655735182871 0.27262195799321 15.999 24 O 0.76285084189694 0.03547279989016 0.48940819372565 15.999 25 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 26 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 27 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 28 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 29 Sc 0.96374471961842 0.25000000000000 0.21374471961842 44.956 30 Sc 0.75000000000000 0.28625528038158 0.53625528038158 44.956 31 Sc 0.28625528038158 0.53625528038158 0.75000000000000 44.956 32 Sc 0.25000000000000 0.21374471961842 0.96374471961842 44.956 33 Sc 0.21374471961842 0.96374471961842 0.25000000000000 44.956 34 Sc 0.53625528038158 0.75000000000000 0.28625528038158 44.956 35 Sc 0.03625528038158 0.75000000000000 0.78625528038158 44.956 36 Sc 0.25000000000000 0.71374471961842 0.46374471961842 44.956 37 Sc 0.71374471961842 0.46374471961842 0.25000000000000 44.956 38 Sc 0.75000000000000 0.78625528038158 0.03625528038158 44.956 39 Sc 0.78625528038158 0.03625528038158 0.75000000000000 44.956 40 Sc 0.46374471961842 0.25000000000000 0.71374471961842 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.806685379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.806685379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.806685379999999 Atomic positions (fractional): 1 O 0.38101507585943 0.39160688213378 0.15445772403072 15.999 > 1 2 O 0.10839311786622 0.84554227596928 0.88101507585943 15.999 > 2 3 O 0.15445772403072 0.61898492414057 0.10839311786622 15.999 > 3 4 O 0.89160688213378 0.34554227596928 0.61898492414057 15.999 > 4 5 O 0.34554227596928 0.38101507585943 0.60839311786622 15.999 > 5 6 O 0.10839311786622 0.15445772403072 0.61898492414057 15.999 > 6 7 O 0.34554227596928 0.61898492414057 0.89160688213378 15.999 > 7 8 O 0.15445772403072 0.38101507585943 0.39160688213378 15.999 > 8 9 O 0.89160688213378 0.65445772403072 0.88101507585943 15.999 > 9 10 O 0.38101507585943 0.60839311786622 0.34554227596928 15.999 > 10 11 O 0.11898492414057 0.60839311786622 0.65445772403072 15.999 > 11 12 O 0.11898492414057 0.39160688213378 0.84554227596928 15.999 > 12 13 O 0.11898492414057 0.10839311786622 0.34554227596928 15.999 > 13 14 O 0.39160688213378 0.65445772403072 0.61898492414057 15.999 > 14 15 O 0.34554227596928 0.88101507585943 0.39160688213378 15.999 > 15 16 O 0.60839311786622 0.15445772403072 0.88101507585943 15.999 > 16 17 O 0.15445772403072 0.11898492414057 0.89160688213378 15.999 > 17 18 O 0.39160688213378 0.34554227596928 0.88101507585943 15.999 > 18 19 O 0.15445772403072 0.88101507585943 0.60839311786622 15.999 > 19 20 O 0.34554227596928 0.11898492414057 0.10839311786622 15.999 > 20 21 O 0.60839311786622 0.84554227596928 0.61898492414057 15.999 > 21 22 O 0.11898492414057 0.89160688213378 0.15445772403072 15.999 > 22 23 O 0.38101507585943 0.89160688213378 0.84554227596928 15.999 > 23 24 O 0.38101507585943 0.10839311786622 0.65445772403072 15.999 > 24 25 O 0.88101507585943 0.89160688213378 0.65445772403072 15.999 > 1 26 O 0.60839311786622 0.34554227596928 0.38101507585943 15.999 > 2 27 O 0.65445772403072 0.11898492414057 0.60839311786622 15.999 > 3 28 O 0.39160688213378 0.84554227596928 0.11898492414057 15.999 > 4 29 O 0.84554227596928 0.88101507585943 0.10839311786622 15.999 > 5 30 O 0.60839311786622 0.65445772403072 0.11898492414057 15.999 > 6 31 O 0.84554227596928 0.11898492414057 0.39160688213378 15.999 > 7 32 O 0.65445772403072 0.88101507585943 0.89160688213378 15.999 > 8 33 O 0.39160688213378 0.15445772403072 0.38101507585943 15.999 > 9 34 O 0.88101507585943 0.10839311786622 0.84554227596928 15.999 > 10 35 O 0.61898492414057 0.10839311786622 0.15445772403072 15.999 > 11 36 O 0.61898492414057 0.89160688213378 0.34554227596928 15.999 > 12 37 O 0.61898492414057 0.60839311786622 0.84554227596928 15.999 > 13 38 O 0.89160688213378 0.15445772403072 0.11898492414057 15.999 > 14 39 O 0.84554227596928 0.38101507585943 0.89160688213378 15.999 > 15 40 O 0.10839311786622 0.65445772403072 0.38101507585943 15.999 > 16 41 O 0.65445772403072 0.61898492414057 0.39160688213378 15.999 > 17 42 O 0.89160688213378 0.84554227596928 0.38101507585943 15.999 > 18 43 O 0.65445772403072 0.38101507585943 0.10839311786622 15.999 > 19 44 O 0.84554227596928 0.61898492414057 0.60839311786622 15.999 > 20 45 O 0.10839311786622 0.34554227596928 0.11898492414057 15.999 > 21 46 O 0.61898492414057 0.39160688213378 0.65445772403072 15.999 > 22 47 O 0.88101507585943 0.39160688213378 0.34554227596928 15.999 > 23 48 O 0.88101507585943 0.60839311786622 0.15445772403072 15.999 > 24 49 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 49 50 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 50 51 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 51 52 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 52 53 Sc 0.75000000000000 0.46374471961842 0.50000000000000 44.956 > 53 54 Sc 0.53625528038158 0.00000000000000 0.75000000000000 44.956 > 54 55 Sc 0.50000000000000 0.25000000000000 0.03625528038158 44.956 > 55 56 Sc 0.46374471961842 0.50000000000000 0.75000000000000 44.956 > 56 57 Sc 0.00000000000000 0.25000000000000 0.96374471961842 44.956 > 57 58 Sc 0.25000000000000 0.03625528038158 0.50000000000000 44.956 > 58 59 Sc 0.75000000000000 0.03625528038158 0.00000000000000 44.956 > 59 60 Sc 0.96374471961842 0.50000000000000 0.75000000000000 44.956 > 60 61 Sc 0.00000000000000 0.25000000000000 0.46374471961842 44.956 > 61 62 Sc 0.03625528038158 0.00000000000000 0.75000000000000 44.956 > 62 63 Sc 0.50000000000000 0.25000000000000 0.53625528038158 44.956 > 63 64 Sc 0.25000000000000 0.46374471961842 0.00000000000000 44.956 > 64 65 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 49 66 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 50 67 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 51 68 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 52 69 Sc 0.25000000000000 0.96374471961842 0.00000000000000 44.956 > 53 70 Sc 0.03625528038158 0.50000000000000 0.25000000000000 44.956 > 54 71 Sc 0.00000000000000 0.75000000000000 0.53625528038158 44.956 > 55 72 Sc 0.96374471961842 0.00000000000000 0.25000000000000 44.956 > 56 73 Sc 0.50000000000000 0.75000000000000 0.46374471961842 44.956 > 57 74 Sc 0.75000000000000 0.53625528038158 0.00000000000000 44.956 > 58 75 Sc 0.25000000000000 0.53625528038158 0.50000000000000 44.956 > 59 76 Sc 0.46374471961842 0.00000000000000 0.25000000000000 44.956 > 60 77 Sc 0.50000000000000 0.75000000000000 0.96374471961842 44.956 > 61 78 Sc 0.53625528038158 0.50000000000000 0.25000000000000 44.956 > 62 79 Sc 0.00000000000000 0.75000000000000 0.03625528038158 44.956 > 63 80 Sc 0.75000000000000 0.96374471961842 0.50000000000000 44.956 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6616668 0.0000000 0.0000000 0.0000000 4.6616668 0.0000000 0.0000000 0.0000000 4.6616668 -------------------------- Born effective charges -------------------------- 1 O -2.8160838 -0.2069116 -0.1993023 -0.3503485 -2.3437683 -0.0677713 -0.2761457 -0.0427135 -2.4099520 2 O -2.3437683 -0.0677713 0.3503485 -0.0427135 -2.4099520 0.2761457 0.2069116 0.1993023 -2.8160838 3 O -2.4099520 0.2761457 0.0427135 0.1993023 -2.8160838 -0.2069116 0.0677713 -0.3503485 -2.3437683 4 O -2.3437683 0.0677713 0.3503485 0.0427135 -2.4099520 -0.2761457 0.2069116 -0.1993023 -2.8160838 5 O -2.4099520 0.2761457 -0.0427135 0.1993023 -2.8160838 0.2069116 -0.0677713 0.3503485 -2.3437683 6 O -2.3437683 0.0677713 -0.3503485 0.0427135 -2.4099520 0.2761457 -0.2069116 0.1993023 -2.8160838 7 O -2.4099520 -0.2761457 0.0427135 -0.1993023 -2.8160838 0.2069116 0.0677713 0.3503485 -2.3437683 8 O -2.4099520 -0.2761457 -0.0427135 -0.1993023 -2.8160838 -0.2069116 -0.0677713 -0.3503485 -2.3437683 9 O -2.3437683 -0.0677713 -0.3503485 -0.0427135 -2.4099520 -0.2761457 -0.2069116 -0.1993023 -2.8160838 10 O -2.8160838 0.2069116 0.1993023 0.3503485 -2.3437683 -0.0677713 0.2761457 -0.0427135 -2.4099520 11 O -2.8160838 -0.2069116 0.1993023 -0.3503485 -2.3437683 0.0677713 0.2761457 0.0427135 -2.4099520 12 O -2.8160838 0.2069116 -0.1993023 0.3503485 -2.3437683 0.0677713 -0.2761457 0.0427135 -2.4099520 13 O -2.8160838 -0.2069116 -0.1993023 -0.3503485 -2.3437683 -0.0677713 -0.2761457 -0.0427135 -2.4099520 14 O -2.3437683 -0.0677713 0.3503485 -0.0427135 -2.4099520 0.2761457 0.2069116 0.1993023 -2.8160838 15 O -2.4099520 0.2761457 0.0427135 0.1993023 -2.8160838 -0.2069116 0.0677713 -0.3503485 -2.3437683 16 O -2.3437683 0.0677713 0.3503485 0.0427135 -2.4099520 -0.2761457 0.2069116 -0.1993023 -2.8160838 17 O -2.4099520 0.2761457 -0.0427135 0.1993023 -2.8160838 0.2069116 -0.0677713 0.3503485 -2.3437683 18 O -2.3437683 0.0677713 -0.3503485 0.0427135 -2.4099520 0.2761457 -0.2069116 0.1993023 -2.8160838 19 O -2.4099520 -0.2761457 0.0427135 -0.1993023 -2.8160838 0.2069116 0.0677713 0.3503485 -2.3437683 20 O -2.4099520 -0.2761457 -0.0427135 -0.1993023 -2.8160838 -0.2069116 -0.0677713 -0.3503485 -2.3437683 21 O -2.3437683 -0.0677713 -0.3503485 -0.0427135 -2.4099520 -0.2761457 -0.2069116 -0.1993023 -2.8160838 22 O -2.8160838 0.2069116 0.1993023 0.3503485 -2.3437683 -0.0677713 0.2761457 -0.0427135 -2.4099520 23 O -2.8160838 -0.2069116 0.1993023 -0.3503485 -2.3437683 0.0677713 0.2761457 0.0427135 -2.4099520 24 O -2.8160838 0.2069116 -0.1993023 0.3503485 -2.3437683 0.0677713 -0.2761457 0.0427135 -2.4099520 25 Sc 3.9061163 -0.4508416 -0.5653809 -0.5653809 3.9061163 -0.4508416 -0.4508416 -0.5653809 3.9061163 26 Sc 3.9061163 -0.4508416 0.5653809 -0.5653809 3.9061163 0.4508416 0.4508416 0.5653809 3.9061163 27 Sc 3.9061163 0.4508416 0.5653809 0.5653809 3.9061163 -0.4508416 0.4508416 -0.5653809 3.9061163 28 Sc 3.9061163 0.4508416 -0.5653809 0.5653809 3.9061163 0.4508416 -0.4508416 0.5653809 3.9061163 29 Sc 3.6187320 0.0000000 0.3700958 0.0000000 3.5666283 0.0000000 0.5010645 0.0000000 4.0481316 30 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 31 Sc 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 32 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 33 Sc 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 34 Sc 3.6187320 0.0000000 -0.3700958 0.0000000 3.5666283 0.0000000 -0.5010645 0.0000000 4.0481316 35 Sc 3.6187320 0.0000000 0.3700958 0.0000000 3.5666283 0.0000000 0.5010645 0.0000000 4.0481316 36 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 37 Sc 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 38 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 39 Sc 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 40 Sc 3.6187320 0.0000000 -0.3700958 0.0000000 3.5666283 0.0000000 -0.5010645 0.0000000 4.0481316 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 2026-01-07 18:30:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:30:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ia-3 (206) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.903342690000000 4.903342690000000 4.903342690000000 b 4.903342690000000 -4.903342690000000 4.903342690000000 c 4.903342690000000 4.903342690000000 -4.903342690000000 Atomic positions (fractional): 1 O 0.54606460616450 0.53547279989016 0.77262195799321 15.999 2 O 0.72655735182871 0.98940819372565 0.95393539383550 15.999 3 O 0.72737804200679 0.26285084189694 0.77344264817129 15.999 4 O 0.96452720010984 0.51059180627435 0.23714915810306 15.999 5 O 0.98940819372565 0.95393539383550 0.72655735182871 15.999 6 O 0.77344264817129 0.72737804200679 0.26285084189694 15.999 7 O 0.51059180627435 0.23714915810306 0.96452720010984 15.999 8 O 0.77262195799321 0.54606460616450 0.53547279989016 15.999 9 O 0.53547279989016 0.77262195799321 0.54606460616450 15.999 10 O 0.95393539383550 0.72655735182871 0.98940819372565 15.999 11 O 0.26285084189694 0.77344264817129 0.72737804200679 15.999 12 O 0.23714915810306 0.96452720010984 0.51059180627435 15.999 13 O 0.45393539383550 0.46452720010984 0.22737804200679 15.999 14 O 0.27344264817129 0.01059180627435 0.04606460616450 15.999 15 O 0.27262195799321 0.73714915810306 0.22655735182871 15.999 16 O 0.03547279989016 0.48940819372565 0.76285084189694 15.999 17 O 0.01059180627435 0.04606460616450 0.27344264817129 15.999 18 O 0.22655735182871 0.27262195799321 0.73714915810306 15.999 19 O 0.48940819372565 0.76285084189694 0.03547279989016 15.999 20 O 0.22737804200679 0.45393539383550 0.46452720010984 15.999 21 O 0.46452720010984 0.22737804200679 0.45393539383550 15.999 22 O 0.04606460616450 0.27344264817129 0.01059180627435 15.999 23 O 0.73714915810306 0.22655735182871 0.27262195799321 15.999 24 O 0.76285084189694 0.03547279989016 0.48940819372565 15.999 25 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 26 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 27 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 28 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 29 Sc 0.96374471961842 0.25000000000000 0.21374471961842 44.956 30 Sc 0.75000000000000 0.28625528038158 0.53625528038158 44.956 31 Sc 0.28625528038158 0.53625528038158 0.75000000000000 44.956 32 Sc 0.25000000000000 0.21374471961842 0.96374471961842 44.956 33 Sc 0.21374471961842 0.96374471961842 0.25000000000000 44.956 34 Sc 0.53625528038158 0.75000000000000 0.28625528038158 44.956 35 Sc 0.03625528038158 0.75000000000000 0.78625528038158 44.956 36 Sc 0.25000000000000 0.71374471961842 0.46374471961842 44.956 37 Sc 0.71374471961842 0.46374471961842 0.25000000000000 44.956 38 Sc 0.75000000000000 0.78625528038158 0.03625528038158 44.956 39 Sc 0.78625528038158 0.03625528038158 0.75000000000000 44.956 40 Sc 0.46374471961842 0.25000000000000 0.71374471961842 44.956 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.806685379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.806685379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.806685379999999 Atomic positions (fractional): 1 O 0.38101507585943 0.39160688213378 0.15445772403072 15.999 > 1 2 O 0.10839311786622 0.84554227596928 0.88101507585943 15.999 > 2 3 O 0.15445772403072 0.61898492414057 0.10839311786622 15.999 > 3 4 O 0.89160688213378 0.34554227596928 0.61898492414057 15.999 > 4 5 O 0.34554227596928 0.38101507585943 0.60839311786622 15.999 > 5 6 O 0.10839311786622 0.15445772403072 0.61898492414057 15.999 > 6 7 O 0.34554227596928 0.61898492414057 0.89160688213378 15.999 > 7 8 O 0.15445772403072 0.38101507585943 0.39160688213378 15.999 > 8 9 O 0.89160688213378 0.65445772403072 0.88101507585943 15.999 > 9 10 O 0.38101507585943 0.60839311786622 0.34554227596928 15.999 > 10 11 O 0.11898492414057 0.60839311786622 0.65445772403072 15.999 > 11 12 O 0.11898492414057 0.39160688213378 0.84554227596928 15.999 > 12 13 O 0.11898492414057 0.10839311786622 0.34554227596928 15.999 > 13 14 O 0.39160688213378 0.65445772403072 0.61898492414057 15.999 > 14 15 O 0.34554227596928 0.88101507585943 0.39160688213378 15.999 > 15 16 O 0.60839311786622 0.15445772403072 0.88101507585943 15.999 > 16 17 O 0.15445772403072 0.11898492414057 0.89160688213378 15.999 > 17 18 O 0.39160688213378 0.34554227596928 0.88101507585943 15.999 > 18 19 O 0.15445772403072 0.88101507585943 0.60839311786622 15.999 > 19 20 O 0.34554227596928 0.11898492414057 0.10839311786622 15.999 > 20 21 O 0.60839311786622 0.84554227596928 0.61898492414057 15.999 > 21 22 O 0.11898492414057 0.89160688213378 0.15445772403072 15.999 > 22 23 O 0.38101507585943 0.89160688213378 0.84554227596928 15.999 > 23 24 O 0.38101507585943 0.10839311786622 0.65445772403072 15.999 > 24 25 O 0.88101507585943 0.89160688213378 0.65445772403072 15.999 > 1 26 O 0.60839311786622 0.34554227596928 0.38101507585943 15.999 > 2 27 O 0.65445772403072 0.11898492414057 0.60839311786622 15.999 > 3 28 O 0.39160688213378 0.84554227596928 0.11898492414057 15.999 > 4 29 O 0.84554227596928 0.88101507585943 0.10839311786622 15.999 > 5 30 O 0.60839311786622 0.65445772403072 0.11898492414057 15.999 > 6 31 O 0.84554227596928 0.11898492414057 0.39160688213378 15.999 > 7 32 O 0.65445772403072 0.88101507585943 0.89160688213378 15.999 > 8 33 O 0.39160688213378 0.15445772403072 0.38101507585943 15.999 > 9 34 O 0.88101507585943 0.10839311786622 0.84554227596928 15.999 > 10 35 O 0.61898492414057 0.10839311786622 0.15445772403072 15.999 > 11 36 O 0.61898492414057 0.89160688213378 0.34554227596928 15.999 > 12 37 O 0.61898492414057 0.60839311786622 0.84554227596928 15.999 > 13 38 O 0.89160688213378 0.15445772403072 0.11898492414057 15.999 > 14 39 O 0.84554227596928 0.38101507585943 0.89160688213378 15.999 > 15 40 O 0.10839311786622 0.65445772403072 0.38101507585943 15.999 > 16 41 O 0.65445772403072 0.61898492414057 0.39160688213378 15.999 > 17 42 O 0.89160688213378 0.84554227596928 0.38101507585943 15.999 > 18 43 O 0.65445772403072 0.38101507585943 0.10839311786622 15.999 > 19 44 O 0.84554227596928 0.61898492414057 0.60839311786622 15.999 > 20 45 O 0.10839311786622 0.34554227596928 0.11898492414057 15.999 > 21 46 O 0.61898492414057 0.39160688213378 0.65445772403072 15.999 > 22 47 O 0.88101507585943 0.39160688213378 0.34554227596928 15.999 > 23 48 O 0.88101507585943 0.60839311786622 0.15445772403072 15.999 > 24 49 Sc 0.25000000000000 0.25000000000000 0.25000000000000 44.956 > 49 50 Sc 0.25000000000000 0.75000000000000 0.75000000000000 44.956 > 50 51 Sc 0.75000000000000 0.25000000000000 0.75000000000000 44.956 > 51 52 Sc 0.25000000000000 0.25000000000000 0.75000000000000 44.956 > 52 53 Sc 0.75000000000000 0.46374471961842 0.50000000000000 44.956 > 53 54 Sc 0.53625528038158 0.00000000000000 0.75000000000000 44.956 > 54 55 Sc 0.50000000000000 0.25000000000000 0.03625528038158 44.956 > 55 56 Sc 0.46374471961842 0.50000000000000 0.75000000000000 44.956 > 56 57 Sc 0.00000000000000 0.25000000000000 0.96374471961842 44.956 > 57 58 Sc 0.25000000000000 0.03625528038158 0.50000000000000 44.956 > 58 59 Sc 0.75000000000000 0.03625528038158 0.00000000000000 44.956 > 59 60 Sc 0.96374471961842 0.50000000000000 0.75000000000000 44.956 > 60 61 Sc 0.00000000000000 0.25000000000000 0.46374471961842 44.956 > 61 62 Sc 0.03625528038158 0.00000000000000 0.75000000000000 44.956 > 62 63 Sc 0.50000000000000 0.25000000000000 0.53625528038158 44.956 > 63 64 Sc 0.25000000000000 0.46374471961842 0.00000000000000 44.956 > 64 65 Sc 0.75000000000000 0.75000000000000 0.75000000000000 44.956 > 49 66 Sc 0.75000000000000 0.25000000000000 0.25000000000000 44.956 > 50 67 Sc 0.25000000000000 0.75000000000000 0.25000000000000 44.956 > 51 68 Sc 0.75000000000000 0.75000000000000 0.25000000000000 44.956 > 52 69 Sc 0.25000000000000 0.96374471961842 0.00000000000000 44.956 > 53 70 Sc 0.03625528038158 0.50000000000000 0.25000000000000 44.956 > 54 71 Sc 0.00000000000000 0.75000000000000 0.53625528038158 44.956 > 55 72 Sc 0.96374471961842 0.00000000000000 0.25000000000000 44.956 > 56 73 Sc 0.50000000000000 0.75000000000000 0.46374471961842 44.956 > 57 74 Sc 0.75000000000000 0.53625528038158 0.00000000000000 44.956 > 58 75 Sc 0.25000000000000 0.53625528038158 0.50000000000000 44.956 > 59 76 Sc 0.46374471961842 0.00000000000000 0.25000000000000 44.956 > 60 77 Sc 0.50000000000000 0.75000000000000 0.96374471961842 44.956 > 61 78 Sc 0.53625528038158 0.50000000000000 0.25000000000000 44.956 > 62 79 Sc 0.00000000000000 0.75000000000000 0.03625528038158 44.956 > 63 80 Sc 0.75000000000000 0.96374471961842 0.50000000000000 44.956 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6616668 0.0000000 0.0000000 0.0000000 4.6616668 0.0000000 0.0000000 0.0000000 4.6616668 -------------------------- Born effective charges -------------------------- 1 O -2.8160838 -0.2069116 -0.1993023 -0.3503485 -2.3437683 -0.0677713 -0.2761457 -0.0427135 -2.4099520 2 O -2.3437683 -0.0677713 0.3503485 -0.0427135 -2.4099520 0.2761457 0.2069116 0.1993023 -2.8160838 3 O -2.4099520 0.2761457 0.0427135 0.1993023 -2.8160838 -0.2069116 0.0677713 -0.3503485 -2.3437683 4 O -2.3437683 0.0677713 0.3503485 0.0427135 -2.4099520 -0.2761457 0.2069116 -0.1993023 -2.8160838 5 O -2.4099520 0.2761457 -0.0427135 0.1993023 -2.8160838 0.2069116 -0.0677713 0.3503485 -2.3437683 6 O -2.3437683 0.0677713 -0.3503485 0.0427135 -2.4099520 0.2761457 -0.2069116 0.1993023 -2.8160838 7 O -2.4099520 -0.2761457 0.0427135 -0.1993023 -2.8160838 0.2069116 0.0677713 0.3503485 -2.3437683 8 O -2.4099520 -0.2761457 -0.0427135 -0.1993023 -2.8160838 -0.2069116 -0.0677713 -0.3503485 -2.3437683 9 O -2.3437683 -0.0677713 -0.3503485 -0.0427135 -2.4099520 -0.2761457 -0.2069116 -0.1993023 -2.8160838 10 O -2.8160838 0.2069116 0.1993023 0.3503485 -2.3437683 -0.0677713 0.2761457 -0.0427135 -2.4099520 11 O -2.8160838 -0.2069116 0.1993023 -0.3503485 -2.3437683 0.0677713 0.2761457 0.0427135 -2.4099520 12 O -2.8160838 0.2069116 -0.1993023 0.3503485 -2.3437683 0.0677713 -0.2761457 0.0427135 -2.4099520 13 O -2.8160838 -0.2069116 -0.1993023 -0.3503485 -2.3437683 -0.0677713 -0.2761457 -0.0427135 -2.4099520 14 O -2.3437683 -0.0677713 0.3503485 -0.0427135 -2.4099520 0.2761457 0.2069116 0.1993023 -2.8160838 15 O -2.4099520 0.2761457 0.0427135 0.1993023 -2.8160838 -0.2069116 0.0677713 -0.3503485 -2.3437683 16 O -2.3437683 0.0677713 0.3503485 0.0427135 -2.4099520 -0.2761457 0.2069116 -0.1993023 -2.8160838 17 O -2.4099520 0.2761457 -0.0427135 0.1993023 -2.8160838 0.2069116 -0.0677713 0.3503485 -2.3437683 18 O -2.3437683 0.0677713 -0.3503485 0.0427135 -2.4099520 0.2761457 -0.2069116 0.1993023 -2.8160838 19 O -2.4099520 -0.2761457 0.0427135 -0.1993023 -2.8160838 0.2069116 0.0677713 0.3503485 -2.3437683 20 O -2.4099520 -0.2761457 -0.0427135 -0.1993023 -2.8160838 -0.2069116 -0.0677713 -0.3503485 -2.3437683 21 O -2.3437683 -0.0677713 -0.3503485 -0.0427135 -2.4099520 -0.2761457 -0.2069116 -0.1993023 -2.8160838 22 O -2.8160838 0.2069116 0.1993023 0.3503485 -2.3437683 -0.0677713 0.2761457 -0.0427135 -2.4099520 23 O -2.8160838 -0.2069116 0.1993023 -0.3503485 -2.3437683 0.0677713 0.2761457 0.0427135 -2.4099520 24 O -2.8160838 0.2069116 -0.1993023 0.3503485 -2.3437683 0.0677713 -0.2761457 0.0427135 -2.4099520 25 Sc 3.9061163 -0.4508416 -0.5653809 -0.5653809 3.9061163 -0.4508416 -0.4508416 -0.5653809 3.9061163 26 Sc 3.9061163 -0.4508416 0.5653809 -0.5653809 3.9061163 0.4508416 0.4508416 0.5653809 3.9061163 27 Sc 3.9061163 0.4508416 0.5653809 0.5653809 3.9061163 -0.4508416 0.4508416 -0.5653809 3.9061163 28 Sc 3.9061163 0.4508416 -0.5653809 0.5653809 3.9061163 0.4508416 -0.4508416 0.5653809 3.9061163 29 Sc 3.6187320 0.0000000 0.3700958 0.0000000 3.5666283 0.0000000 0.5010645 0.0000000 4.0481316 30 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 31 Sc 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 32 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 33 Sc 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 34 Sc 3.6187320 0.0000000 -0.3700958 0.0000000 3.5666283 0.0000000 -0.5010645 0.0000000 4.0481316 35 Sc 3.6187320 0.0000000 0.3700958 0.0000000 3.5666283 0.0000000 0.5010645 0.0000000 4.0481316 36 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 37 Sc 4.0481316 -0.5010645 0.0000000 -0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 38 Sc 3.5666283 0.0000000 0.0000000 0.0000000 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 39 Sc 4.0481316 0.5010645 0.0000000 0.3700958 3.6187320 0.0000000 0.0000000 0.0000000 3.5666283 40 Sc 3.6187320 0.0000000 -0.3700958 0.0000000 3.5666283 0.0000000 -0.5010645 0.0000000 4.0481316 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.53, Number of G-points: 321, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.501 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.261 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.305 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 7.978 ( 0.000 0.000 0.000) 0.000 7.978 ( 0.000 0.000 0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.160 ( 0.000 0.000 0.000) 0.000 9.177 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.446 ( 0.000 0.000 0.000) 0.000 9.446 ( 0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 9.749 ( 0.000 0.000 0.000) 0.000 9.749 ( 0.000 0.000 0.000) 0.000 9.749 ( 0.000 0.000 0.000) 0.000 10.233 ( 0.000 0.000 0.000) 0.000 10.519 ( 0.000 0.000 0.000) 0.000 10.519 ( 0.000 0.000 0.000) 0.000 10.520 ( 0.000 0.000 0.000) 0.000 10.520 ( 0.000 0.000 0.000) 0.000 10.520 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.641 ( 0.000 0.000 0.000) 0.000 10.641 ( 0.000 0.000 0.000) 0.000 10.641 ( 0.000 0.000 0.000) 0.000 10.964 ( 0.000 0.000 0.000) 0.000 10.964 ( 0.000 0.000 0.000) 0.000 10.964 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.280 ( 0.000 0.000 0.000) 0.000 11.280 ( 0.000 0.000 0.000) 0.000 11.280 ( 0.000 0.000 0.000) 0.000 11.569 ( 0.000 0.000 0.000) 0.000 11.936 ( 0.000 0.000 0.000) 0.000 11.936 ( 0.000 0.000 0.000) 0.000 11.991 ( 0.000 0.000 0.000) 0.000 11.991 ( 0.000 0.000 0.000) 0.000 11.991 ( 0.000 0.000 0.000) 0.000 12.384 ( 0.000 0.000 0.000) 0.000 12.384 ( 0.000 0.000 0.000) 0.000 12.384 ( 0.000 0.000 0.000) 0.000 12.571 ( 0.000 0.000 0.000) 0.000 12.571 ( 0.000 0.000 0.000) 0.000 13.013 ( 0.000 0.000 0.000) 0.000 13.013 ( 0.000 0.000 0.000) 0.000 13.013 ( 0.000 0.000 0.000) 0.000 13.082 ( 0.000 0.000 0.000) 0.000 13.082 ( 0.000 0.000 0.000) 0.000 13.082 ( 0.000 0.000 0.000) 0.000 13.115 ( 0.000 0.000 0.000) 0.000 13.115 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 13.659 ( 0.000 0.000 0.000) 0.000 14.100 ( 0.000 0.000 0.000) 0.000 14.375 ( 0.000 0.000 0.000) 0.000 14.375 ( 0.000 0.000 0.000) 0.000 14.375 ( 0.000 0.000 0.000) 0.000 14.399 ( 0.000 0.000 0.000) 0.000 14.883 ( 0.000 0.000 0.000) 0.000 14.883 ( 0.000 0.000 0.000) 0.000 14.883 ( 0.000 0.000 0.000) 0.000 15.084 ( 0.000 0.000 0.000) 0.000 15.084 ( 0.000 0.000 0.000) 0.000 15.084 ( 0.000 0.000 0.000) 0.000 15.878 ( 0.000 0.000 0.000) 0.000 15.878 ( 0.000 0.000 0.000) 0.000 15.878 ( 0.000 0.000 0.000) 0.000 16.802 ( 0.000 0.000 0.000) 0.000 17.277 ( 0.000 0.000 0.000) 0.000 17.277 ( 0.000 0.000 0.000) 0.000 17.277 ( 0.000 0.000 0.000) 0.000 18.315 ( 0.000 0.000 0.000) 0.000 18.362 ( 0.000 0.000 0.000) 0.000 18.362 ( 0.000 0.000 0.000) 0.000 18.362 ( 0.000 0.000 0.000) 0.000 18.412 ( 0.000 0.000 0.000) 0.000 18.412 ( 0.000 0.000 0.000) 0.000 19.327 ( 0.000 0.000 0.000) 0.000 19.327 ( 0.000 0.000 0.000) 0.000 19.623 ( 0.000 0.000 0.000) 0.000 19.623 ( 0.000 0.000 0.000) 0.000 19.623 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 0.000 33.414 33.397) 47.242 1.139 ( 0.000 37.967 37.949) 53.681 1.707 ( -0.000 57.792 57.821) 81.750 4.695 ( -0.000 -5.266 -5.076) 7.314 4.902 ( -0.000 -7.067 -4.693) 8.483 4.905 ( 0.000 -4.300 -6.665) 7.932 4.985 ( 0.000 -1.111 -1.248) 1.670 5.252 ( 0.000 -1.320 -4.197) 4.399 5.328 ( -0.000 -5.432 0.492) 5.455 5.391 ( 0.000 -3.861 -8.262) 9.120 5.614 ( -0.000 0.526 3.897) 3.932 5.724 ( 0.000 7.049 5.667) 9.045 5.788 ( -0.000 -6.689 0.384) 6.700 5.814 ( 0.000 9.169 -2.644) 9.543 5.886 ( -0.000 5.897 7.712) 9.709 5.904 ( -0.000 -13.897 -8.004) 16.037 5.958 ( 0.000 -7.288 -12.138) 14.158 6.080 ( -0.000 -5.502 -5.289) 7.632 6.272 ( -0.000 -6.066 -4.135) 7.342 6.791 ( 0.000 -3.008 -3.043) 4.278 6.811 ( 0.000 -3.057 -9.111) 9.610 6.934 ( -0.000 1.455 4.108) 4.358 7.038 ( 0.000 -5.951 -7.776) 9.791 7.158 ( -0.000 -11.857 7.288) 13.918 7.246 ( 0.000 0.081 -6.129) 6.130 7.361 ( 0.000 2.821 -6.957) 7.508 7.513 ( 0.000 7.344 -8.382) 11.144 7.569 ( -0.000 0.317 13.921) 13.924 7.720 ( -0.000 -5.633 -4.962) 7.506 7.955 ( -0.000 -4.387 8.040) 9.159 7.956 ( -0.000 -2.149 0.951) 2.350 8.048 ( 0.000 7.758 -5.292) 9.391 8.241 ( 0.000 12.811 12.757) 18.079 8.800 ( 0.000 -20.314 -21.898) 29.869 9.089 ( -0.000 -11.878 5.682) 13.166 9.146 ( 0.000 -0.273 -14.063) 14.066 9.178 ( 0.000 1.240 0.698) 1.423 9.258 ( 0.000 4.236 1.291) 4.428 9.331 ( 0.000 7.555 3.887) 8.496 9.433 ( 0.000 10.255 3.997) 11.006 9.457 ( -0.000 -1.572 10.878) 10.991 9.555 ( -0.000 2.909 4.407) 5.280 9.592 ( 0.000 6.615 5.650) 8.700 9.644 ( 0.000 2.847 1.016) 3.022 9.728 ( -0.000 7.085 8.044) 10.719 9.771 ( -0.000 3.636 3.951) 5.369 9.805 ( 0.000 5.633 1.506) 5.830 9.889 ( -0.000 -1.997 1.236) 2.348 10.054 ( -0.000 -6.501 -6.018) 8.859 10.323 ( 0.000 -7.739 -8.667) 11.619 10.369 ( 0.000 -5.901 -7.262) 9.358 10.395 ( -0.000 -6.350 -6.240) 8.902 10.495 ( -0.000 -1.397 -0.543) 1.499 10.508 ( -0.000 -3.106 -0.440) 3.137 10.585 ( -0.000 2.268 3.806) 4.431 10.633 ( 0.000 2.331 -1.643) 2.852 10.684 ( 0.000 5.702 0.194) 5.705 10.741 ( -0.000 1.521 8.006) 8.149 10.792 ( 0.000 7.709 7.666) 10.872 10.919 ( 0.000 3.267 2.858) 4.341 10.964 ( 0.000 2.159 -0.184) 2.166 11.019 ( -0.000 -8.761 0.969) 8.814 11.118 ( 0.000 2.931 2.431) 3.808 11.159 ( 0.000 13.095 5.037) 14.030 11.166 ( -0.000 -4.305 1.162) 4.459 11.235 ( 0.000 8.529 1.224) 8.617 11.370 ( 0.000 6.731 -4.490) 8.091 11.421 ( -0.000 -4.783 14.649) 15.410 11.499 ( 0.000 10.170 4.197) 11.002 11.724 ( 0.000 5.854 5.837) 8.266 11.933 ( 0.000 -0.558 -2.089) 2.162 11.976 ( 0.000 3.504 1.947) 4.009 11.988 ( -0.000 -3.954 3.865) 5.529 12.043 ( 0.000 5.936 2.108) 6.299 12.261 ( 0.000 -7.775 -7.873) 11.065 12.333 ( 0.000 -2.425 -3.900) 4.592 12.341 ( -0.000 -3.958 -2.736) 4.812 12.523 ( 0.000 -3.358 -3.915) 5.158 12.613 ( -0.000 0.923 2.243) 2.426 12.882 ( -0.000 -8.259 -6.985) 10.817 12.928 ( 0.000 -7.868 -9.111) 12.038 12.932 ( -0.000 -7.345 -6.159) 9.586 12.952 ( 0.000 -0.717 -6.116) 6.158 13.022 ( -0.000 -5.789 -1.857) 6.079 13.052 ( 0.000 -0.048 -3.466) 3.466 13.118 ( -0.000 -1.323 4.234) 4.436 13.205 ( 0.000 5.835 3.590) 6.851 13.532 ( 0.000 -6.065 -6.659) 9.007 13.590 ( -0.000 -4.790 -3.142) 5.728 13.609 ( 0.000 -2.692 -4.113) 4.916 14.107 ( -0.000 -11.074 -10.579) 15.315 14.150 ( -0.000 1.548 1.756) 2.340 14.365 ( 0.000 1.848 -2.546) 3.146 14.433 ( -0.000 0.115 5.928) 5.929 14.547 ( 0.000 4.845 2.633) 5.515 14.839 ( -0.000 -4.052 1.002) 4.174 14.876 ( 0.000 4.045 -4.157) 5.801 14.917 ( -0.000 0.690 3.881) 3.942 15.082 ( -0.000 -2.770 2.412) 3.673 15.083 ( 0.000 2.545 -2.468) 3.545 15.168 ( -0.000 4.768 4.776) 6.749 15.827 ( -0.000 -2.480 -1.578) 2.940 15.855 ( 0.000 0.143 -3.037) 3.041 15.861 ( -0.000 -2.261 0.015) 2.261 16.834 ( -0.000 2.097 2.150) 3.003 17.314 ( 0.000 6.124 -2.177) 6.499 17.316 ( -0.000 -1.267 6.551) 6.672 17.409 ( -0.000 7.844 8.345) 11.453 17.660 ( -0.000 -7.376 -7.079) 10.223 18.241 ( 0.000 -2.724 -4.013) 4.851 18.375 ( -0.000 0.404 0.668) 0.781 18.405 ( -0.000 1.458 3.913) 4.176 18.499 ( 0.000 8.991 5.133) 10.353 18.598 ( -0.000 6.604 8.696) 10.919 19.204 ( -0.000 -6.891 -6.626) 9.560 19.292 ( 0.000 -1.802 -2.350) 2.961 19.611 ( -0.000 -3.835 2.546) 4.603 19.664 ( 0.000 7.251 -2.851) 7.792 19.722 ( -0.000 3.577 7.575) 8.377 21.014 ( 0.000 -4.498 -4.502) 6.364 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 0.000 33.586 33.172) 47.206 2.183 ( -0.000 33.124 33.457) 47.080 3.334 ( 0.000 52.647 52.637) 74.447 4.347 ( -0.000 -17.233 -16.369) 23.768 4.692 ( 0.000 -11.861 -14.356) 18.622 4.718 ( -0.000 -8.550 -6.371) 10.663 4.789 ( -0.000 -17.228 -14.812) 22.720 5.048 ( 0.000 -1.359 -6.128) 6.277 5.205 ( 0.000 0.599 -3.403) 3.456 5.307 ( -0.000 -5.097 4.819) 7.015 5.483 ( 0.000 -6.115 -15.548) 16.707 5.592 ( -0.000 -3.007 -2.186) 3.717 5.779 ( 0.000 1.048 -2.406) 2.624 5.805 ( -0.000 -3.086 2.551) 4.004 5.867 ( 0.000 6.304 -5.510) 8.373 5.965 ( -0.000 -12.880 7.019) 14.669 6.024 ( -0.000 -6.729 1.053) 6.811 6.131 ( 0.000 12.621 8.230) 15.067 6.179 ( 0.000 12.239 4.641) 13.090 6.535 ( 0.000 -4.981 -5.261) 7.245 6.691 ( 0.000 -0.958 -6.925) 6.991 6.920 ( -0.000 -4.160 -1.912) 4.578 7.015 ( 0.000 1.607 0.062) 1.608 7.094 ( -0.000 -15.510 7.003) 17.017 7.155 ( 0.000 -1.940 -4.316) 4.732 7.241 ( 0.000 -0.061 -10.791) 10.791 7.387 ( 0.000 0.141 -9.917) 9.918 7.679 ( 0.000 -11.800 -25.100) 27.736 7.744 ( -0.000 -15.972 15.071) 21.960 7.748 ( 0.000 15.170 -9.768) 18.043 7.996 ( -0.000 -13.907 16.249) 21.388 8.198 ( 0.000 15.339 5.849) 16.417 8.257 ( 0.000 -7.545 -12.047) 14.215 8.548 ( 0.000 12.543 3.076) 12.914 8.934 ( 0.000 -3.153 -9.663) 10.164 9.046 ( -0.000 -7.316 4.738) 8.716 9.194 ( -0.000 -3.552 3.504) 4.990 9.365 ( 0.000 4.989 1.695) 5.269 9.492 ( 0.000 7.636 -6.311) 9.906 9.533 ( 0.000 -3.140 -3.946) 5.043 9.625 ( -0.000 -1.782 0.641) 1.894 9.639 ( 0.000 9.228 6.906) 11.526 9.665 ( -0.000 1.458 4.889) 5.101 9.727 ( -0.000 0.571 13.016) 13.029 9.851 ( 0.000 2.776 -0.878) 2.912 9.864 ( 0.000 3.103 1.800) 3.587 9.923 ( -0.000 2.756 5.606) 6.247 9.983 ( -0.000 4.416 6.046) 7.487 10.018 ( 0.000 4.604 3.433) 5.743 10.124 ( -0.000 -3.825 -2.943) 4.827 10.233 ( 0.000 -1.098 -1.660) 1.990 10.262 ( 0.000 0.284 -4.651) 4.659 10.480 ( 0.000 -0.206 -1.179) 1.197 10.486 ( 0.000 -1.264 -1.378) 1.870 10.665 ( 0.000 5.830 -1.988) 6.159 10.695 ( -0.000 -2.930 3.140) 4.295 10.741 ( -0.000 4.967 9.664) 10.865 10.823 ( -0.000 -1.669 -0.753) 1.831 10.863 ( 0.000 0.339 -2.604) 2.626 10.900 ( -0.000 -2.496 5.396) 5.945 10.985 ( 0.000 3.943 -1.011) 4.071 11.111 ( -0.000 5.571 5.706) 7.975 11.221 ( -0.000 -2.500 10.143) 10.447 11.281 ( -0.000 4.430 4.921) 6.621 11.419 ( 0.000 5.977 -1.683) 6.210 11.429 ( 0.000 15.427 3.222) 15.760 11.470 ( 0.000 18.097 0.293) 18.100 11.536 ( -0.000 -6.651 13.857) 15.370 11.673 ( 0.000 5.920 1.660) 6.148 11.795 ( -0.000 -4.583 -1.705) 4.890 11.833 ( -0.000 -8.591 -7.564) 11.446 11.970 ( 0.000 -1.020 -12.233) 12.275 11.994 ( -0.000 -7.199 8.662) 11.263 12.077 ( -0.000 0.790 1.305) 1.526 12.157 ( -0.000 0.702 1.266) 1.448 12.175 ( 0.000 -3.937 -9.012) 9.834 12.286 ( 0.000 2.666 1.840) 3.239 12.369 ( 0.000 -5.891 -6.627) 8.867 12.475 ( -0.000 -10.011 -6.724) 12.059 12.563 ( 0.000 -12.887 -13.199) 18.446 12.725 ( -0.000 -8.096 -3.568) 8.848 12.808 ( 0.000 1.070 -4.045) 4.184 12.875 ( -0.000 -8.545 -2.382) 8.870 12.906 ( 0.000 4.762 -3.666) 6.010 13.018 ( 0.000 2.609 -1.109) 2.835 13.168 ( -0.000 -7.551 9.839) 12.403 13.365 ( 0.000 6.988 3.080) 7.637 13.366 ( 0.000 -3.294 -4.370) 5.473 13.464 ( 0.000 -2.611 -5.172) 5.793 13.465 ( 0.000 -3.409 -8.922) 9.551 13.812 ( -0.000 -8.649 -7.672) 11.562 14.123 ( -0.000 -5.396 -1.865) 5.710 14.379 ( 0.000 4.465 -1.730) 4.789 14.497 ( -0.000 -3.980 5.988) 7.191 14.636 ( 0.000 7.159 -2.004) 7.434 14.787 ( -0.000 -6.822 3.193) 7.532 14.888 ( 0.000 6.900 -5.238) 8.663 14.987 ( -0.000 -0.713 4.182) 4.242 15.078 ( -0.000 -4.219 4.667) 6.291 15.093 ( 0.000 4.937 -3.680) 6.158 15.327 ( -0.000 5.683 6.110) 8.345 15.759 ( -0.000 -3.519 -1.052) 3.673 15.799 ( -0.000 -4.287 -2.280) 4.855 15.802 ( 0.000 0.167 -4.403) 4.406 16.912 ( -0.000 2.472 3.417) 4.217 17.305 ( 0.000 0.041 -8.678) 8.678 17.421 ( -0.000 -1.839 10.210) 10.374 17.524 ( 0.000 1.463 -2.314) 2.738 17.682 ( -0.000 9.048 10.244) 13.667 18.173 ( 0.000 -0.649 -3.314) 3.377 18.392 ( 0.000 2.685 0.162) 2.690 18.492 ( -0.000 -0.434 5.932) 5.948 18.694 ( 0.000 9.842 0.380) 9.849 18.818 ( -0.000 3.726 10.561) 11.199 18.996 ( -0.000 -7.491 -6.263) 9.765 19.220 ( 0.000 -1.460 -4.112) 4.364 19.604 ( -0.000 -5.905 6.972) 9.137 19.714 ( 0.000 8.568 -6.880) 10.988 19.927 ( -0.000 6.586 10.536) 12.425 20.823 ( 0.000 -8.395 -8.476) 11.930 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 0.000 33.451 31.879) 46.209 3.064 ( -0.000 26.238 27.756) 38.194 3.783 ( -0.000 -22.531 -20.726) 30.614 3.846 ( 0.000 -28.423 -29.925) 41.272 4.457 ( 0.000 3.363 1.130) 3.548 4.514 ( -0.000 -6.368 -3.453) 7.244 4.952 ( 0.000 34.614 34.480) 48.857 5.089 ( 0.000 6.177 5.287) 8.131 5.172 ( -0.000 -1.532 -0.885) 1.769 5.275 ( 0.000 0.647 -7.287) 7.316 5.289 ( -0.000 -6.132 2.152) 6.499 5.455 ( 0.000 -0.121 -6.722) 6.723 5.614 ( -0.000 -11.287 -4.603) 12.189 5.767 ( -0.000 -8.299 -1.570) 8.446 5.835 ( 0.000 -0.192 -0.467) 0.505 5.859 ( 0.000 6.512 -12.009) 13.661 6.181 ( -0.000 -1.511 15.518) 15.591 6.354 ( -0.000 -0.049 12.743) 12.743 6.462 ( 0.000 10.895 6.104) 12.489 6.547 ( 0.000 0.343 -12.558) 12.563 6.607 ( 0.000 -4.703 -5.906) 7.550 6.736 ( 0.000 -8.391 -12.801) 15.307 6.776 ( 0.000 -2.145 -12.919) 13.096 6.912 ( -0.000 -21.838 7.361) 23.045 7.059 ( 0.000 8.481 -11.655) 14.414 7.094 ( -0.000 -5.182 -2.771) 5.876 7.200 ( -0.000 -6.269 5.160) 8.119 7.260 ( 0.000 0.637 -7.641) 7.668 7.788 ( 0.000 20.023 -18.828) 27.485 7.793 ( -0.000 -14.622 15.641) 21.412 8.049 ( -0.000 -14.023 18.627) 23.316 8.122 ( 0.000 7.253 -12.681) 14.608 8.550 ( -0.000 8.960 11.028) 14.209 8.759 ( 0.000 -2.799 -8.905) 9.334 8.775 ( 0.000 17.519 0.841) 17.539 8.985 ( -0.000 -12.024 4.367) 12.793 9.193 ( -0.000 -3.672 5.748) 6.821 9.317 ( 0.000 -3.682 -9.083) 9.801 9.471 ( -0.000 -0.996 1.255) 1.603 9.478 ( 0.000 3.186 -4.206) 5.277 9.598 ( 0.000 1.157 0.649) 1.326 9.657 ( -0.000 -2.042 -1.410) 2.482 9.771 ( -0.000 1.266 1.792) 2.194 9.836 ( 0.000 0.452 -4.138) 4.163 9.926 ( -0.000 -0.254 5.539) 5.544 9.930 ( -0.000 -0.136 2.324) 2.328 10.038 ( -0.000 3.175 6.719) 7.432 10.121 ( -0.000 2.024 3.953) 4.441 10.123 ( 0.000 -0.408 -1.924) 1.967 10.138 ( 0.000 6.600 3.434) 7.440 10.289 ( -0.000 -1.959 1.904) 2.732 10.332 ( 0.000 0.581 -5.981) 6.010 10.386 ( 0.000 6.709 5.982) 8.989 10.511 ( 0.000 8.526 7.299) 11.224 10.666 ( -0.000 -6.151 -4.348) 7.533 10.755 ( -0.000 -1.284 8.508) 8.604 10.781 ( 0.000 0.421 -4.697) 4.716 10.870 ( 0.000 -3.445 -3.760) 5.099 10.901 ( 0.000 12.270 1.042) 12.314 11.014 ( -0.000 -2.404 7.586) 7.958 11.074 ( 0.000 7.960 3.234) 8.592 11.177 ( -0.000 -3.192 0.100) 3.194 11.315 ( -0.000 -1.057 6.622) 6.706 11.329 ( 0.000 4.007 -3.586) 5.377 11.373 ( 0.000 -4.004 -4.597) 6.096 11.489 ( 0.000 -10.116 -10.245) 14.398 11.603 ( -0.000 -6.260 0.849) 6.317 11.625 ( -0.000 -4.035 6.300) 7.482 11.646 ( 0.000 3.355 -1.644) 3.736 11.722 ( 0.000 5.989 1.956) 6.300 11.743 ( 0.000 11.601 -1.294) 11.673 11.843 ( 0.000 5.506 -6.054) 8.184 11.958 ( -0.000 -10.089 -7.207) 12.399 12.031 ( -0.000 -9.856 5.281) 11.182 12.117 ( 0.000 5.786 -3.557) 6.792 12.138 ( -0.000 -4.000 0.152) 4.003 12.214 ( -0.000 -0.576 -0.092) 0.583 12.326 ( 0.000 -0.574 -2.275) 2.346 12.348 ( -0.000 -1.209 -0.753) 1.424 12.354 ( -0.000 -1.862 -0.568) 1.947 12.622 ( -0.000 -1.919 1.807) 2.636 12.717 ( 0.000 -1.140 -7.543) 7.629 12.805 ( -0.000 -4.380 7.841) 8.982 12.885 ( 0.000 4.270 -8.494) 9.507 13.104 ( -0.000 1.509 5.539) 5.741 13.172 ( -0.000 -9.259 7.658) 12.015 13.295 ( 0.000 1.482 -9.554) 9.668 13.303 ( -0.000 -4.258 -4.055) 5.880 13.355 ( 0.000 6.126 -1.021) 6.210 13.450 ( -0.000 -3.759 -1.458) 4.032 13.760 ( 0.000 9.646 1.019) 9.700 13.962 ( -0.000 -11.675 -2.200) 11.881 14.433 ( 0.000 4.913 -0.560) 4.945 14.491 ( -0.000 -4.474 1.738) 4.800 14.695 ( 0.000 7.060 -3.965) 8.097 14.738 ( -0.000 -7.256 4.184) 8.376 14.928 ( 0.000 8.101 -4.249) 9.148 14.984 ( -0.000 -6.722 3.700) 7.673 15.105 ( -0.000 -2.884 4.851) 5.643 15.112 ( 0.000 4.811 -3.930) 6.212 15.503 ( -0.000 5.893 6.249) 8.589 15.670 ( -0.000 -5.402 -4.913) 7.302 15.719 ( -0.000 -2.345 1.504) 2.786 15.742 ( 0.000 0.525 -3.971) 4.006 17.005 ( -0.000 2.305 5.090) 5.588 17.140 ( 0.000 -3.336 -7.820) 8.502 17.527 ( -0.000 -3.530 8.496) 9.201 17.551 ( 0.000 5.623 -4.241) 7.043 17.930 ( -0.000 6.011 8.033) 10.034 18.089 ( 0.000 -2.819 -5.252) 5.961 18.468 ( 0.000 6.517 0.077) 6.518 18.534 ( -0.000 -4.711 3.863) 6.092 18.782 ( 0.000 6.639 -3.709) 7.605 18.838 ( -0.000 -5.968 -0.935) 6.040 19.001 ( -0.000 1.248 9.340) 9.423 19.129 ( 0.000 -0.747 -6.496) 6.539 19.647 ( -0.000 -6.282 10.610) 12.330 19.705 ( 0.000 7.283 -10.063) 12.422 20.214 ( -0.000 9.922 11.794) 15.412 20.537 ( 0.000 -10.601 -11.136) 15.374 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 23.321 22.896 34.106) 47.237 1.833 ( 23.863 24.248 35.371) 49.076 2.929 ( 25.885 25.901 70.309) 79.273 4.544 ( -8.729 -7.389 -9.466) 14.846 4.648 ( -8.237 -10.135 -12.705) 18.220 4.761 ( -10.088 -8.772 -3.555) 13.833 5.041 ( -4.643 5.357 -9.178) 11.597 5.074 ( -0.558 -13.291 -13.847) 19.202 5.161 ( -5.177 -11.399 -12.143) 17.441 5.228 ( -11.187 -2.037 -6.203) 12.952 5.587 ( 4.722 1.421 -7.301) 8.810 5.676 ( -0.479 -2.270 -2.633) 3.509 5.797 ( 2.868 6.728 -4.720) 8.705 5.807 ( 8.008 4.713 -2.309) 9.575 5.840 ( -2.665 -1.328 -5.472) 6.230 5.884 ( -0.679 3.567 4.598) 5.859 6.060 ( 1.258 -0.631 13.389) 13.463 6.100 ( 0.454 1.543 17.582) 17.656 6.208 ( 3.706 3.791 -10.036) 11.350 6.672 ( 2.903 -2.511 -12.905) 13.464 6.704 ( -0.583 -2.007 -9.039) 9.277 6.855 ( -6.184 -3.077 -3.506) 7.746 6.987 ( -4.248 4.640 -10.477) 12.220 7.103 ( 4.303 4.743 -3.631) 7.362 7.228 ( -6.133 -5.021 7.461) 10.885 7.326 ( 4.536 -9.398 -7.154) 12.652 7.353 ( 1.316 2.463 -11.887) 12.210 7.612 ( 1.460 7.095 -8.169) 10.918 7.700 ( 7.055 0.093 3.200) 7.747 7.938 ( -6.099 -4.193 5.019) 8.942 8.015 ( -9.839 3.003 10.375) 14.611 8.245 ( -15.007 -4.897 -0.358) 15.790 8.280 ( 5.716 -12.867 8.285) 16.336 8.639 ( 10.945 -17.592 -13.320) 24.631 8.684 ( -15.933 12.582 -5.093) 20.931 9.109 ( -9.742 -9.614 9.002) 16.382 9.253 ( 4.771 10.530 -4.788) 12.512 9.337 ( 9.919 5.456 0.162) 11.322 9.411 ( 5.725 -0.427 -0.214) 5.745 9.566 ( -2.928 0.534 12.129) 12.488 9.587 ( 6.588 1.343 1.332) 6.854 9.630 ( -2.155 1.379 0.352) 2.583 9.687 ( 1.173 4.786 5.082) 7.079 9.704 ( -4.464 -0.916 3.746) 5.899 9.757 ( -2.349 -3.676 2.105) 4.844 9.815 ( -1.410 -5.115 8.227) 9.789 9.913 ( 4.077 4.554 7.125) 9.388 9.945 ( 3.354 4.489 7.575) 9.423 10.045 ( 4.452 5.024 -1.193) 6.818 10.128 ( -5.611 -6.086 -8.806) 12.086 10.204 ( -6.669 -6.605 -3.287) 9.945 10.345 ( 2.293 0.252 -4.462) 5.023 10.444 ( -1.664 0.791 0.167) 1.850 10.546 ( 7.350 0.171 -3.205) 8.021 10.572 ( 1.214 6.686 -0.626) 6.825 10.676 ( 1.434 -0.512 5.135) 5.356 10.799 ( 1.201 5.511 -2.402) 6.131 10.804 ( 6.894 4.870 -0.186) 8.442 10.876 ( -1.146 1.458 1.923) 2.672 10.958 ( 6.157 -1.303 -1.144) 6.396 11.032 ( -1.383 8.682 5.008) 10.118 11.049 ( 2.814 2.299 1.048) 3.782 11.117 ( -0.085 3.397 2.006) 3.946 11.258 ( 6.018 6.788 6.935) 11.419 11.293 ( 5.843 -2.923 7.597) 10.020 11.368 ( 2.624 1.062 11.893) 12.225 11.399 ( 8.844 5.310 -2.000) 10.508 11.583 ( 1.558 8.412 7.227) 11.199 11.642 ( 1.023 -3.741 11.301) 11.948 11.822 ( 3.830 4.313 0.535) 5.793 11.865 ( -1.405 -2.595 -6.633) 7.259 11.921 ( -5.422 -0.427 -8.083) 9.742 12.048 ( -3.233 -3.564 -5.419) 7.248 12.085 ( -2.088 -1.646 1.323) 2.970 12.101 ( 2.681 1.046 2.173) 3.606 12.259 ( -2.168 -1.445 -4.927) 5.573 12.275 ( -1.973 -3.645 -2.090) 4.642 12.391 ( 4.007 3.466 -15.757) 16.624 12.598 ( -8.713 -4.575 -3.342) 10.393 12.659 ( -8.722 -10.912 -11.242) 17.931 12.752 ( -5.347 -3.292 -5.593) 8.409 12.782 ( -4.033 -6.399 -2.868) 8.089 12.932 ( 1.775 1.310 -5.329) 5.768 12.977 ( 0.156 1.646 -1.510) 2.239 12.982 ( 2.614 -2.727 -4.989) 6.257 13.148 ( -1.679 7.035 1.469) 7.380 13.316 ( -1.267 -4.058 9.552) 10.455 13.385 ( -5.009 -5.649 -4.169) 8.624 13.499 ( 0.601 -0.550 -8.451) 8.490 13.530 ( -0.413 -1.357 -6.098) 6.261 13.869 ( -10.660 -10.082 -7.278) 16.378 14.152 ( -4.282 -3.042 0.359) 5.265 14.391 ( 6.361 0.879 -2.583) 6.921 14.463 ( -1.612 5.615 1.619) 6.062 14.620 ( -0.390 -4.232 6.716) 7.947 14.798 ( -0.257 4.051 -4.894) 6.359 14.899 ( 2.561 -4.462 2.617) 5.772 14.956 ( -3.203 0.063 4.718) 5.703 15.048 ( 1.679 2.828 -3.246) 4.620 15.127 ( -0.780 -1.489 3.789) 4.145 15.276 ( 2.643 2.861 6.832) 7.864 15.780 ( -1.158 0.500 -4.331) 4.511 15.804 ( -0.137 -1.665 -3.267) 3.669 15.835 ( -2.140 -2.303 -1.153) 3.348 16.893 ( 2.524 2.865 2.772) 4.718 17.306 ( 5.875 2.371 -4.639) 7.852 17.425 ( -3.769 1.913 3.984) 5.808 17.494 ( -0.377 -2.663 -2.160) 3.449 17.625 ( 6.423 6.916 8.886) 12.963 18.234 ( -0.217 -2.464 -0.490) 2.522 18.321 ( -2.258 -1.505 4.082) 4.902 18.525 ( 2.396 7.080 0.834) 7.521 18.600 ( 8.845 2.785 0.690) 9.298 18.778 ( -0.707 1.530 14.887) 14.983 19.046 ( -0.810 -0.361 -12.821) 12.851 19.241 ( -6.366 -7.435 2.690) 10.151 19.599 ( 1.361 6.438 -5.087) 8.318 19.745 ( 6.692 -3.054 6.246) 9.650 19.833 ( -2.999 2.272 10.088) 10.766 20.886 ( -5.866 -5.890 -7.000) 10.867 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 14.806 24.901 32.762) 43.733 2.727 ( 10.711 27.279 31.170) 42.784 4.091 ( -0.501 -14.608 -7.394) 16.380 4.209 ( 7.981 -10.500 12.108) 17.904 4.337 ( -9.975 -2.596 -6.870) 12.387 4.572 ( -4.414 -9.991 -3.395) 11.438 4.615 ( -8.156 3.898 8.856) 12.654 4.824 ( -23.783 -3.018 -10.928) 26.347 4.893 ( -15.915 -2.183 -4.502) 16.683 5.298 ( 9.479 8.014 0.354) 12.418 5.516 ( 9.114 2.441 -6.663) 11.551 5.607 ( 9.334 -0.236 -5.532) 10.853 5.750 ( 2.868 3.968 -6.794) 8.374 5.842 ( 14.119 5.147 -1.909) 15.149 5.882 ( 2.508 -3.723 1.810) 4.840 5.984 ( 12.841 0.773 -9.159) 15.792 6.176 ( -0.010 15.727 1.810) 15.831 6.238 ( -0.285 -2.625 14.033) 14.279 6.354 ( -1.233 -0.817 9.697) 9.809 6.526 ( 0.145 0.951 -10.025) 10.071 6.590 ( 2.537 1.018 7.554) 8.033 6.766 ( -5.490 -3.303 -4.259) 7.693 6.884 ( -0.503 7.910 -15.974) 17.832 7.041 ( -4.605 -4.830 -8.568) 10.860 7.077 ( 2.566 -1.514 -11.054) 11.449 7.245 ( 0.759 -11.003 5.438) 12.297 7.303 ( -2.262 0.425 -3.418) 4.121 7.356 ( 8.100 -17.038 -25.014) 31.331 7.561 ( 7.589 7.619 -15.765) 19.083 7.896 ( 2.463 -5.374 0.698) 5.953 8.088 ( -12.891 -8.485 18.718) 24.259 8.225 ( -22.583 15.142 -17.981) 32.598 8.369 ( -6.806 3.563 19.003) 20.497 8.426 ( 2.348 -19.292 16.219) 25.313 8.825 ( -0.892 -0.948 7.557) 7.668 9.055 ( -12.224 -12.208 4.803) 17.931 9.323 ( 6.968 0.793 0.224) 7.017 9.350 ( 1.770 -1.136 -3.906) 4.436 9.469 ( 4.112 5.091 2.008) 6.845 9.538 ( 2.526 -2.394 -0.350) 3.498 9.561 ( -2.839 -3.817 -3.438) 5.870 9.671 ( -1.932 -0.315 -0.238) 1.972 9.748 ( -5.666 1.947 4.703) 7.616 9.760 ( 0.490 -3.904 -0.713) 3.999 9.864 ( -5.072 7.227 3.863) 9.637 9.928 ( -3.586 2.664 9.912) 10.872 10.015 ( -3.092 0.367 1.815) 3.604 10.056 ( -3.772 -0.840 3.039) 4.916 10.078 ( 7.984 3.600 1.660) 8.914 10.142 ( 6.209 3.532 4.073) 8.223 10.203 ( 2.360 7.953 5.525) 9.968 10.352 ( 9.043 6.621 1.595) 11.321 10.484 ( 4.982 -0.690 -2.041) 5.428 10.504 ( 7.045 2.838 -2.339) 7.947 10.651 ( 1.454 5.423 -1.238) 5.750 10.705 ( -0.051 0.623 -4.144) 4.191 10.797 ( 1.627 -0.687 4.582) 4.911 10.858 ( 2.556 3.436 -7.689) 8.801 10.886 ( 2.987 1.284 0.755) 3.338 10.980 ( 1.092 5.146 3.343) 6.233 11.094 ( 9.105 2.776 1.392) 9.620 11.184 ( 1.384 3.790 -2.635) 4.818 11.237 ( 0.983 4.244 0.973) 4.464 11.398 ( 4.157 -0.895 4.030) 5.858 11.447 ( -0.717 6.621 6.617) 9.388 11.459 ( 0.619 -1.792 2.257) 2.948 11.539 ( 2.916 8.941 -5.688) 10.991 11.622 ( -3.462 0.779 -3.431) 4.936 11.635 ( -1.023 -1.899 -6.446) 6.797 11.727 ( 1.429 -2.584 -3.465) 4.552 11.746 ( 0.426 -6.423 -3.598) 7.375 11.787 ( -2.286 -1.047 -4.847) 5.460 11.983 ( -0.627 5.958 -1.483) 6.171 12.054 ( 0.900 -2.709 -5.038) 5.790 12.141 ( -2.200 -5.197 0.566) 5.672 12.194 ( 1.195 -0.188 -0.164) 1.221 12.220 ( -2.556 2.568 -2.539) 4.424 12.296 ( -3.398 -1.540 -4.154) 5.583 12.379 ( 0.858 -5.763 -2.242) 6.243 12.419 ( -1.738 -4.161 -3.696) 5.830 12.628 ( -5.578 -4.860 -1.775) 7.608 12.715 ( -3.381 -2.048 -1.244) 4.144 12.865 ( 3.613 -0.369 -5.189) 6.334 12.908 ( 5.773 0.495 -1.781) 6.061 13.043 ( -1.328 6.107 1.458) 6.418 13.232 ( -3.823 -4.026 1.651) 5.792 13.273 ( -2.455 -3.510 -10.755) 11.577 13.307 ( -2.859 4.377 -2.907) 5.982 13.391 ( 2.341 -4.262 -1.927) 5.231 13.455 ( 0.794 -2.468 6.646) 7.134 13.692 ( -8.400 -7.573 2.543) 11.592 14.062 ( -8.494 -9.313 -0.072) 12.605 14.400 ( 3.391 2.425 0.406) 4.189 14.534 ( -0.963 0.535 0.638) 1.273 14.631 ( 0.929 -0.152 1.226) 1.545 14.800 ( -2.713 0.968 -1.286) 3.155 14.871 ( 2.362 -3.249 2.385) 4.671 14.998 ( -2.859 1.605 -0.182) 3.284 15.085 ( 0.413 0.677 2.715) 2.829 15.145 ( -0.676 -3.813 4.649) 6.051 15.434 ( 1.613 4.746 6.736) 8.396 15.723 ( -0.394 1.066 -4.890) 5.020 15.734 ( -0.322 -2.092 -3.308) 3.928 15.754 ( -0.752 -3.658 -2.248) 4.359 16.983 ( 3.285 4.578 1.880) 5.940 17.193 ( 4.249 -0.305 -10.488) 11.320 17.444 ( -1.833 6.022 -4.736) 7.878 17.545 ( -2.578 -2.904 8.336) 9.196 17.889 ( 6.023 7.316 9.893) 13.700 18.182 ( 5.332 -2.819 -1.556) 6.229 18.383 ( -0.294 4.226 0.619) 4.281 18.600 ( 2.375 -0.649 2.767) 3.703 18.654 ( 1.802 8.187 -4.820) 9.670 18.865 ( -0.747 0.363 -10.192) 10.226 18.994 ( -3.158 -1.732 13.808) 14.269 19.165 ( -4.832 -8.328 2.706) 10.001 19.616 ( 1.615 6.685 -6.550) 9.497 19.794 ( 6.256 -6.743 10.663) 14.082 20.056 ( -4.990 6.365 11.762) 14.274 20.647 ( -5.919 -10.047 -9.444) 15.005 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.340 ( 5.851 8.583 4.439) 11.296 3.429 ( 4.830 -11.978 -15.548) 20.213 3.518 ( 5.613 2.088 16.643) 17.687 3.612 ( 4.973 -10.463 5.666) 12.896 4.312 ( -15.358 4.923 -3.687) 16.544 4.450 ( -7.242 -5.571 4.429) 10.153 4.717 ( -32.009 4.371 -4.834) 32.666 4.772 ( -26.161 1.008 0.606) 26.188 5.363 ( 11.612 2.704 -9.310) 15.127 5.444 ( 9.053 6.278 5.172) 12.171 5.559 ( 13.266 -7.325 -6.869) 16.638 5.618 ( 8.552 -4.340 -2.474) 9.904 5.649 ( 17.227 9.503 7.208) 20.952 5.732 ( 7.519 -2.298 0.906) 7.914 5.844 ( 11.735 5.156 -4.887) 13.718 5.958 ( 14.000 2.979 8.957) 16.885 6.292 ( -1.886 -6.133 -12.633) 14.169 6.322 ( 1.680 -3.076 -14.077) 14.507 6.397 ( -0.259 -0.624 5.738) 5.778 6.514 ( -2.076 6.512 7.118) 9.868 6.552 ( -1.261 2.550 7.451) 7.975 6.643 ( 1.063 -1.172 -3.535) 3.873 6.762 ( 0.180 4.127 -3.981) 5.737 6.880 ( -7.111 5.896 4.240) 10.164 6.916 ( -0.720 -9.819 -3.157) 10.339 7.071 ( 3.921 8.177 -5.887) 10.811 7.223 ( 0.624 -3.993 3.499) 5.346 7.345 ( 6.422 2.259 -0.208) 6.811 7.490 ( 2.081 22.720 -22.586) 32.104 7.899 ( 3.572 -1.106 3.535) 5.146 8.053 ( -16.797 -0.416 -9.146) 19.130 8.289 ( -13.523 -1.250 9.827) 16.763 8.392 ( -2.395 -21.212 17.052) 27.321 8.664 ( -13.454 -7.337 18.484) 24.010 8.840 ( -7.896 -9.728 -7.427) 14.565 8.965 ( -9.620 -4.225 12.202) 16.103 9.251 ( 8.889 0.232 -4.131) 9.805 9.328 ( 3.382 -1.803 4.139) 5.641 9.473 ( 1.590 0.626 -0.202) 1.720 9.545 ( 2.681 -2.995 5.336) 6.681 9.594 ( -0.525 -0.439 -1.682) 1.816 9.604 ( -0.572 0.311 0.996) 1.190 9.744 ( -3.282 2.358 -2.431) 4.716 9.824 ( -2.808 -0.228 3.168) 4.239 9.906 ( -6.358 2.162 -4.471) 8.068 9.993 ( 0.327 -1.635 2.765) 3.229 10.034 ( 2.535 0.374 -1.597) 3.019 10.076 ( -2.176 -2.917 0.328) 3.654 10.202 ( 4.591 -3.305 -4.258) 7.081 10.215 ( 3.973 2.607 3.104) 5.676 10.327 ( 8.778 3.602 -2.630) 9.846 10.399 ( 8.248 -1.119 -0.541) 8.342 10.467 ( 0.785 4.965 -2.060) 5.433 10.565 ( 2.981 -4.214 2.376) 5.682 10.673 ( 7.006 9.469 -5.721) 13.095 10.720 ( 0.830 4.003 -6.602) 7.765 10.770 ( 7.544 3.242 -4.430) 9.330 10.813 ( -2.371 -1.315 -0.664) 2.792 10.922 ( 0.786 6.870 0.802) 6.961 11.073 ( -0.488 -5.637 -0.320) 5.667 11.121 ( 0.265 8.288 -4.470) 9.420 11.166 ( 6.967 5.980 -1.446) 9.294 11.265 ( -3.966 5.508 0.153) 6.789 11.297 ( -2.136 -3.499 -7.670) 8.697 11.396 ( 6.276 -3.500 -0.403) 7.197 11.462 ( -0.091 -5.975 5.572) 8.171 11.572 ( -3.286 -0.794 -9.006) 9.620 11.629 ( 0.960 1.063 -1.311) 1.942 11.648 ( 0.362 1.115 0.284) 1.206 11.686 ( -1.608 1.254 6.252) 6.576 11.757 ( 1.323 11.019 1.688) 11.225 11.818 ( -1.386 12.675 -3.254) 13.159 11.883 ( -1.149 -5.426 -0.978) 5.632 11.992 ( 1.445 -7.723 -4.647) 9.129 12.094 ( -0.589 2.095 -2.085) 3.014 12.162 ( 3.303 0.533 0.068) 3.347 12.248 ( -2.861 4.620 0.836) 5.498 12.288 ( -4.721 1.796 2.701) 5.728 12.317 ( 1.087 -6.619 -1.031) 6.787 12.381 ( 2.010 -1.115 1.294) 2.638 12.612 ( -1.013 0.504 -1.833) 2.154 12.671 ( -1.371 -2.674 2.833) 4.130 12.814 ( 4.936 1.922 -3.074) 6.125 12.933 ( 0.399 -0.767 5.241) 5.312 13.054 ( -1.543 3.572 -7.501) 8.450 13.133 ( 0.470 2.796 -9.695) 10.101 13.212 ( 0.666 6.990 -2.090) 7.326 13.278 ( -4.067 -3.817 2.941) 6.306 13.403 ( -1.167 -0.418 6.074) 6.199 13.476 ( -1.594 -9.852 5.936) 11.612 13.777 ( -6.100 5.403 9.321) 12.381 13.888 ( -9.295 -13.997 0.262) 16.804 14.448 ( 0.928 1.878 0.606) 2.181 14.512 ( 0.894 -3.823 1.033) 4.060 14.658 ( 1.463 3.749 -1.670) 4.357 14.774 ( -4.006 -5.171 2.725) 7.086 14.895 ( 1.979 4.443 -0.811) 4.931 15.000 ( -3.764 -2.343 0.879) 4.520 15.095 ( 1.321 -2.807 1.175) 3.317 15.166 ( -1.621 -3.543 4.779) 6.166 15.591 ( 0.644 0.460 -0.097) 0.797 15.604 ( 1.354 -1.091 0.028) 1.739 15.685 ( 0.409 2.587 -3.536) 4.400 15.733 ( -1.359 0.489 1.025) 1.771 17.050 ( 4.221 1.139 -7.714) 8.867 17.094 ( 3.599 5.982 1.781) 7.205 17.444 ( -1.378 4.834 -6.956) 8.582 17.592 ( -4.092 -4.569 5.277) 8.091 18.056 ( 5.599 -0.863 -2.828) 6.331 18.116 ( 8.056 -0.472 4.315) 9.151 18.449 ( 0.150 6.629 -3.908) 7.697 18.569 ( 2.130 -4.487 -0.759) 5.024 18.710 ( -0.175 9.556 -3.898) 10.322 18.786 ( -1.926 2.539 -4.552) 5.557 19.072 ( -3.088 -9.807 3.166) 10.758 19.129 ( -4.674 -4.724 10.761) 12.647 19.595 ( 3.366 5.224 -7.758) 9.941 19.852 ( 4.383 -8.775 11.989) 15.490 20.333 ( -5.869 -7.646 -6.745) 11.765 20.352 ( -5.298 4.955 8.253) 10.989 ======================= Grid point 12 (8/24) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.586 ( 14.421 -33.436 -24.928) 44.129 2.720 ( 11.020 -30.614 -27.245) 42.437 4.104 ( 1.117 16.484 20.223) 26.114 4.158 ( 1.226 -15.804 2.621) 16.067 4.421 ( 2.341 -6.898 4.474) 8.548 4.481 ( -10.555 9.577 4.808) 15.041 4.642 ( -9.902 -4.875 1.392) 11.124 4.840 ( -20.570 6.589 1.005) 21.623 4.904 ( -20.107 7.194 5.420) 22.032 5.265 ( 11.544 1.691 -7.975) 14.133 5.571 ( 4.047 5.154 -1.297) 6.680 5.645 ( 7.968 0.591 -0.577) 8.011 5.720 ( 12.082 6.254 -0.804) 13.628 5.821 ( 2.252 7.154 -7.861) 10.865 5.904 ( 14.441 5.397 -0.484) 15.424 5.988 ( 5.213 -4.493 -5.607) 8.877 6.071 ( 7.150 -2.924 -0.180) 7.727 6.231 ( 1.121 -1.098 -2.792) 3.203 6.368 ( -1.493 -7.201 -0.768) 7.394 6.561 ( -1.601 -7.877 -3.825) 8.902 6.664 ( 0.719 0.627 -0.713) 1.191 6.766 ( -7.105 8.736 -0.116) 11.261 6.794 ( -2.246 8.655 0.305) 8.947 7.001 ( 4.814 14.130 0.575) 14.939 7.155 ( -1.732 5.864 8.838) 10.747 7.238 ( 1.008 -2.898 9.539) 10.020 7.263 ( -2.523 15.954 -1.812) 16.254 7.418 ( 7.866 17.399 6.797) 20.268 7.593 ( 5.704 13.635 4.108) 15.340 7.887 ( -10.035 -2.045 -6.886) 12.341 7.952 ( 2.734 -7.142 6.147) 9.812 8.257 ( -14.986 -13.966 4.315) 20.934 8.422 ( -9.806 7.185 -3.706) 12.709 8.506 ( -7.850 -20.120 3.982) 21.961 8.752 ( -6.662 -11.548 11.150) 17.380 9.062 ( -4.945 -3.353 7.533) 9.614 9.245 ( 13.261 4.861 -3.929) 14.660 9.413 ( -1.503 -1.926 2.978) 3.852 9.503 ( 2.114 2.139 4.249) 5.205 9.544 ( -3.974 0.987 -0.614) 4.141 9.614 ( -0.132 -2.147 7.774) 8.066 9.631 ( -4.674 -1.660 -7.011) 8.588 9.687 ( 2.105 -0.071 -1.703) 2.708 9.775 ( -0.633 -2.187 -5.220) 5.695 9.869 ( 0.311 -4.353 -1.811) 4.725 9.954 ( -2.123 -4.597 1.870) 5.398 9.972 ( -8.620 -2.759 -3.599) 9.740 10.035 ( 0.802 -1.729 0.035) 1.906 10.107 ( 6.542 -1.634 -2.089) 7.059 10.127 ( 5.194 -6.296 -5.529) 9.859 10.213 ( 1.583 -5.825 -7.296) 9.469 10.363 ( 4.783 -1.085 -6.136) 7.855 10.413 ( 6.110 3.474 1.201) 7.131 10.589 ( 6.706 0.273 0.816) 6.761 10.633 ( 0.045 2.918 -8.833) 9.303 10.741 ( 2.844 -1.112 1.518) 3.410 10.798 ( -1.620 1.717 2.570) 3.489 10.809 ( 1.524 2.372 -4.575) 5.374 10.904 ( 7.539 1.785 -8.662) 11.621 10.993 ( 8.557 -3.050 1.450) 9.199 11.072 ( -0.475 1.605 -9.153) 9.305 11.181 ( 0.275 -0.687 -6.640) 6.681 11.201 ( 8.804 -5.289 0.070) 10.271 11.408 ( 2.547 -6.262 0.760) 6.802 11.438 ( -4.778 -0.026 2.172) 5.249 11.500 ( 1.408 7.095 -5.432) 9.046 11.570 ( -1.152 10.185 -0.939) 10.293 11.595 ( -1.396 -7.418 -2.508) 7.954 11.632 ( -1.957 10.004 4.095) 10.985 11.716 ( 1.415 0.031 0.905) 1.680 11.783 ( 1.120 -3.560 -2.595) 4.545 11.859 ( -5.584 3.999 1.769) 7.093 11.917 ( 2.346 2.345 -2.774) 4.325 12.072 ( 0.899 4.247 6.089) 7.478 12.091 ( -2.064 5.929 0.115) 6.279 12.204 ( 1.874 -3.555 1.808) 4.407 12.221 ( -3.012 4.362 -1.720) 5.573 12.309 ( -2.414 0.494 -0.924) 2.632 12.373 ( -1.592 6.938 6.299) 9.505 12.421 ( -0.412 1.179 5.703) 5.838 12.624 ( -2.585 1.935 3.855) 5.029 12.688 ( -3.464 4.113 1.202) 5.511 12.874 ( 7.089 2.490 2.095) 7.800 12.964 ( -3.484 2.826 -1.898) 4.871 13.009 ( 1.126 1.829 -5.224) 5.648 13.126 ( 6.210 1.048 2.224) 6.679 13.273 ( -5.295 -0.299 2.104) 5.705 13.330 ( -2.849 9.828 -1.196) 10.302 13.436 ( -0.360 -1.294 3.666) 3.904 13.491 ( -3.524 -3.509 4.635) 6.799 13.716 ( -8.831 -7.845 4.628) 12.686 14.011 ( -4.679 4.582 9.888) 11.860 14.445 ( 0.135 0.937 -3.921) 4.034 14.475 ( 2.514 -3.355 1.717) 4.530 14.679 ( -1.602 1.230 -1.754) 2.675 14.750 ( -0.083 -2.433 2.676) 3.618 14.948 ( 0.937 3.432 -0.877) 3.664 14.963 ( -4.030 -4.469 1.321) 6.161 15.057 ( 1.203 -2.439 -0.281) 2.734 15.163 ( -1.001 -4.437 2.774) 5.327 15.431 ( 1.920 -6.560 -4.846) 8.379 15.706 ( 0.887 4.413 -0.511) 4.530 15.728 ( -0.387 4.433 2.675) 5.192 15.778 ( -2.068 1.523 2.530) 3.605 16.967 ( 4.389 -0.344 -4.452) 6.261 17.244 ( 1.357 9.616 1.802) 9.877 17.386 ( 0.897 2.115 -6.475) 6.870 17.563 ( -3.190 -6.264 1.700) 7.232 17.877 ( 6.948 -9.006 -7.266) 13.497 18.200 ( 3.988 0.866 3.036) 5.086 18.406 ( -2.639 -2.504 -4.803) 6.026 18.531 ( 5.879 1.695 -1.469) 6.293 18.734 ( -1.280 1.113 -7.665) 7.851 18.846 ( 0.209 11.730 0.618) 11.748 18.956 ( -0.998 -13.156 3.615) 13.680 19.193 ( -6.846 -4.546 7.765) 11.306 19.569 ( 5.567 5.371 -5.515) 9.500 19.867 ( 2.786 -9.869 8.044) 13.034 20.021 ( -4.348 -10.603 -9.151) 14.665 20.649 ( -6.044 9.187 9.974) 14.846 ======================= Grid point 17 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.235 ( 15.989 15.054 25.845) 33.915 3.370 ( 14.396 15.350 26.394) 33.757 3.852 ( -5.808 -12.168 -16.158) 21.044 3.912 ( -13.701 -3.577 -9.340) 16.963 4.159 ( -7.319 -16.430 -11.410) 21.301 4.200 ( -15.772 -11.616 -9.562) 21.798 4.487 ( -15.110 -6.297 2.435) 16.550 4.516 ( -7.406 -15.290 1.403) 17.048 5.408 ( 8.852 11.573 -4.546) 15.263 5.486 ( 15.170 11.795 18.350) 26.571 5.563 ( 7.580 8.671 5.207) 12.640 5.620 ( 5.275 7.090 -0.825) 8.875 5.766 ( 8.633 4.384 -2.188) 9.927 5.910 ( 4.528 5.065 0.710) 6.830 5.972 ( 8.337 10.469 -9.741) 16.553 6.163 ( 16.385 4.316 3.494) 17.301 6.195 ( 3.306 8.886 -2.498) 9.804 6.259 ( 0.817 5.187 -2.480) 5.807 6.378 ( -2.354 2.475 2.375) 4.160 6.574 ( 0.560 -2.678 4.225) 5.034 6.642 ( -3.769 -2.067 -2.288) 4.869 6.693 ( 0.569 0.952 -5.162) 5.280 6.724 ( -7.253 -4.431 0.175) 8.501 6.874 ( -2.113 -8.843 1.504) 9.216 6.994 ( 8.899 3.684 -11.987) 15.377 7.073 ( -13.059 9.105 -15.592) 22.283 7.165 ( 7.675 -13.453 -21.284) 26.323 7.314 ( -4.196 4.362 3.283) 6.886 7.393 ( 3.353 -1.783 -7.788) 8.665 7.553 ( 3.075 5.761 -22.002) 22.950 8.026 ( -4.624 -3.944 6.319) 8.767 8.355 ( -2.020 -3.256 23.132) 23.447 8.581 ( -9.730 -17.394 21.333) 29.195 8.608 ( -10.757 -6.320 22.335) 25.583 8.767 ( -19.774 -10.689 1.492) 22.528 8.916 ( -14.549 -20.012 5.714) 25.393 9.348 ( 2.265 2.109 -0.987) 3.248 9.419 ( 3.858 4.793 -0.476) 6.171 9.469 ( 0.425 0.073 -1.517) 1.577 9.582 ( 1.478 0.376 2.253) 2.721 9.601 ( 0.318 5.740 1.915) 6.059 9.659 ( 2.078 -3.065 1.185) 3.888 9.705 ( 3.133 -3.233 -1.826) 4.858 9.747 ( -4.582 0.150 1.909) 4.966 9.807 ( -2.395 -1.662 -4.696) 5.527 9.993 ( 0.926 -0.280 7.114) 7.180 10.034 ( -3.636 -2.716 2.870) 5.369 10.052 ( -3.081 -0.752 4.088) 5.174 10.238 ( 2.815 6.810 -2.216) 7.694 10.285 ( 8.721 5.893 1.689) 10.660 10.357 ( 9.092 5.532 2.537) 10.941 10.422 ( 6.053 7.864 -3.295) 10.457 10.503 ( 3.023 7.655 -7.248) 10.966 10.599 ( 10.378 3.785 -0.902) 11.084 10.678 ( 2.756 5.970 -6.929) 9.553 10.718 ( 2.223 5.846 0.987) 6.331 10.764 ( 4.861 -0.278 0.890) 4.950 10.848 ( 0.410 5.281 -5.339) 7.521 10.906 ( 4.905 -0.311 -4.649) 6.765 10.999 ( 0.956 -1.407 -6.408) 6.630 11.080 ( -2.261 -1.169 -2.676) 3.693 11.175 ( 1.205 1.024 -7.572) 7.735 11.230 ( 0.718 2.788 -2.973) 4.139 11.318 ( 3.118 2.311 -7.792) 8.705 11.392 ( 2.489 2.780 0.245) 3.739 11.526 ( -3.597 3.278 -3.229) 5.840 11.547 ( 1.659 4.848 2.550) 5.723 11.623 ( 4.367 -2.826 -2.151) 5.629 11.644 ( -0.127 -1.357 1.245) 1.846 11.662 ( 0.777 1.674 0.970) 2.085 11.733 ( 2.303 -2.611 -0.516) 3.520 11.749 ( 1.680 0.158 -4.415) 4.726 11.922 ( -1.849 -2.114 0.548) 2.862 12.022 ( -5.876 2.258 -3.786) 7.345 12.055 ( 2.493 1.634 -1.381) 3.285 12.159 ( 1.068 0.065 1.053) 1.501 12.231 ( 0.584 -4.154 -2.959) 5.133 12.240 ( -2.276 -1.905 -2.847) 4.113 12.348 ( 0.633 4.315 2.041) 4.815 12.413 ( -0.226 -2.108 0.637) 2.214 12.588 ( 0.551 1.021 1.055) 1.568 12.715 ( -2.844 -0.873 6.566) 7.208 12.860 ( 4.128 -1.960 -1.351) 4.765 12.938 ( -6.318 3.065 -3.818) 7.993 12.999 ( 8.593 4.863 -1.000) 9.924 13.070 ( -0.546 -2.893 -10.579) 10.981 13.154 ( -0.254 2.572 -10.220) 10.542 13.299 ( -1.301 -1.058 7.762) 7.941 13.414 ( -2.944 -5.238 -0.206) 6.012 13.547 ( -3.133 -0.011 9.413) 9.921 13.722 ( -4.705 -12.792 13.362) 19.087 13.870 ( -15.139 -9.275 -0.516) 17.762 14.453 ( 0.952 0.208 1.096) 1.467 14.541 ( -0.356 0.489 1.820) 1.918 14.670 ( 1.579 0.684 1.215) 2.106 14.740 ( -3.048 -2.302 -0.777) 3.898 14.928 ( 0.259 -2.343 1.371) 2.727 14.951 ( -1.508 0.426 -0.407) 1.619 15.136 ( -2.659 -1.352 6.038) 6.735 15.181 ( -2.915 -3.984 3.281) 5.927 15.561 ( 3.236 3.284 5.298) 7.023 15.663 ( 1.732 2.062 -3.949) 4.780 15.672 ( -1.584 -0.297 -2.963) 3.373 15.703 ( -1.021 -2.615 -2.699) 3.894 17.039 ( 5.591 7.343 -2.410) 9.539 17.119 ( 4.889 2.400 -9.574) 11.015 17.383 ( 2.075 3.125 -3.226) 4.948 17.593 ( -4.744 -4.972 6.010) 9.129 18.084 ( 6.078 6.877 2.809) 9.598 18.252 ( 4.616 3.674 0.063) 5.901 18.371 ( 2.230 1.537 -5.334) 5.982 18.602 ( 2.077 6.248 -1.205) 6.693 18.664 ( 4.677 -1.135 -5.603) 7.386 18.721 ( -1.732 0.364 -4.314) 4.663 19.100 ( -6.786 -4.546 11.270) 13.919 19.156 ( -7.015 -9.140 6.455) 13.207 19.575 ( 4.469 5.247 -5.247) 8.662 20.061 ( 2.607 -3.161 12.199) 12.868 20.128 ( -4.251 1.542 10.902) 11.803 20.392 ( -9.779 -10.373 -9.009) 16.864 ======================= Grid point 64 (10/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 24.886 24.886 24.886) 43.104 2.513 ( 24.886 24.886 24.886) 43.104 3.920 ( 33.927 33.927 33.927) 58.763 4.301 ( -8.073 -8.073 -8.073) 13.983 4.407 ( -10.211 -10.211 -10.211) 17.685 4.407 ( -10.211 -10.211 -10.211) 17.685 4.684 ( -16.599 -16.599 -16.599) 28.750 4.684 ( -16.599 -16.599 -16.599) 28.750 4.784 ( -9.370 -9.370 -9.370) 16.230 5.381 ( 7.283 7.283 7.283) 12.615 5.670 ( 1.203 1.203 1.203) 2.083 5.670 ( 1.203 1.203 1.203) 2.083 5.855 ( 0.121 0.121 0.121) 0.210 5.891 ( 3.200 3.200 3.200) 5.542 5.891 ( 3.200 3.200 3.200) 5.542 6.144 ( 5.472 5.472 5.472) 9.477 6.144 ( 5.472 5.472 5.472) 9.477 6.195 ( 9.735 9.735 9.735) 16.861 6.264 ( 0.427 0.427 0.427) 0.739 6.649 ( -3.368 -3.368 -3.368) 5.833 6.649 ( -3.368 -3.368 -3.368) 5.833 6.719 ( -3.990 -3.990 -3.990) 6.912 6.974 ( -2.969 -2.969 -2.969) 5.143 6.974 ( -2.969 -2.969 -2.969) 5.143 7.110 ( -7.545 -7.545 -7.545) 13.068 7.343 ( 3.423 3.423 3.423) 5.928 7.495 ( -0.100 -0.100 -0.100) 0.173 7.495 ( -0.100 -0.100 -0.100) 0.173 7.890 ( 4.072 4.072 4.072) 7.053 7.890 ( 4.072 4.072 4.072) 7.053 7.956 ( -5.534 -5.534 -5.534) 9.585 7.991 ( -10.816 -10.816 -10.816) 18.734 7.991 ( -10.816 -10.816 -10.816) 18.734 8.619 ( -1.671 -1.671 -1.671) 2.894 8.619 ( -1.671 -1.671 -1.671) 2.894 8.779 ( -7.984 -7.984 -7.984) 13.829 9.383 ( 2.860 2.860 2.860) 4.954 9.480 ( -0.763 -0.763 -0.763) 1.322 9.480 ( -0.763 -0.763 -0.763) 1.322 9.503 ( 1.868 1.868 1.868) 3.235 9.577 ( -2.989 -2.989 -2.989) 5.177 9.653 ( 1.290 1.290 1.290) 2.235 9.653 ( 1.290 1.290 1.290) 2.235 9.777 ( 5.164 5.164 5.164) 8.944 9.796 ( 0.833 0.833 0.833) 1.443 9.796 ( 0.833 0.833 0.833) 1.443 9.980 ( -1.914 -1.914 -1.914) 3.316 9.980 ( -1.914 -1.914 -1.914) 3.316 10.144 ( 6.575 6.575 6.575) 11.389 10.144 ( 6.575 6.575 6.575) 11.389 10.206 ( 5.762 5.762 5.762) 9.980 10.459 ( 3.567 3.567 3.567) 6.178 10.459 ( 3.567 3.567 3.567) 6.178 10.669 ( 1.075 1.075 1.075) 1.862 10.671 ( 2.944 2.944 2.944) 5.098 10.671 ( 2.944 2.944 2.944) 5.098 10.795 ( -0.748 -0.748 -0.748) 1.295 10.948 ( 1.752 1.752 1.752) 3.035 10.948 ( 1.752 1.752 1.752) 3.035 11.080 ( 2.384 2.384 2.384) 4.130 11.109 ( 2.124 2.124 2.124) 3.678 11.109 ( 2.124 2.124 2.124) 3.678 11.237 ( 5.769 5.769 5.769) 9.991 11.280 ( 2.024 2.024 2.024) 3.505 11.449 ( 3.700 3.700 3.700) 6.408 11.449 ( 3.700 3.700 3.700) 6.408 11.655 ( 4.188 4.188 4.188) 7.254 11.655 ( 4.188 4.188 4.188) 7.254 11.712 ( -8.840 -8.840 -8.840) 15.310 11.738 ( 0.645 0.645 0.645) 1.117 11.770 ( -4.936 -4.936 -4.936) 8.549 11.770 ( -4.936 -4.936 -4.936) 8.549 11.951 ( 0.974 0.974 0.974) 1.688 12.136 ( 0.734 0.734 0.734) 1.272 12.136 ( 0.734 0.734 0.734) 1.272 12.193 ( -2.372 -2.372 -2.372) 4.108 12.193 ( -2.372 -2.372 -2.372) 4.108 12.317 ( -10.031 -10.031 -10.031) 17.375 12.427 ( -3.222 -3.222 -3.222) 5.581 12.427 ( -3.222 -3.222 -3.222) 5.581 12.632 ( -3.268 -3.268 -3.268) 5.661 12.632 ( -3.268 -3.268 -3.268) 5.661 12.970 ( -1.165 -1.165 -1.165) 2.018 13.010 ( 2.618 2.618 2.618) 4.535 13.010 ( 2.618 2.618 2.618) 4.535 13.201 ( -5.771 -5.771 -5.771) 9.995 13.258 ( 1.421 1.421 1.421) 2.461 13.258 ( 1.421 1.421 1.421) 2.461 13.477 ( -2.495 -2.495 -2.495) 4.321 13.477 ( -2.495 -2.495 -2.495) 4.321 13.550 ( -9.467 -9.467 -9.467) 16.398 13.997 ( -6.877 -6.877 -6.877) 11.911 14.480 ( 0.895 0.895 0.895) 1.551 14.480 ( 0.895 0.895 0.895) 1.551 14.597 ( 0.748 0.748 0.748) 1.295 14.794 ( -2.338 -2.338 -2.338) 4.050 14.922 ( 1.084 1.084 1.084) 1.877 14.922 ( 1.084 1.084 1.084) 1.877 15.095 ( -0.071 -0.071 -0.071) 0.122 15.095 ( -0.071 -0.071 -0.071) 0.122 15.392 ( 4.955 4.955 4.955) 8.583 15.757 ( -1.513 -1.513 -1.513) 2.621 15.762 ( -2.113 -2.113 -2.113) 3.659 15.762 ( -2.113 -2.113 -2.113) 3.659 17.001 ( 4.225 4.225 4.225) 7.318 17.376 ( -3.610 -3.610 -3.610) 6.252 17.419 ( 0.774 0.774 0.774) 1.341 17.419 ( 0.774 0.774 0.774) 1.341 17.872 ( 9.492 9.492 9.492) 16.440 18.298 ( 2.349 2.349 2.349) 4.069 18.298 ( 2.349 2.349 2.349) 4.069 18.625 ( 1.022 1.022 1.022) 1.770 18.770 ( 2.545 2.545 2.545) 4.409 18.770 ( 2.545 2.545 2.545) 4.409 19.023 ( -4.149 -4.149 -4.149) 7.187 19.023 ( -4.149 -4.149 -4.149) 7.187 19.721 ( 3.031 3.031 3.031) 5.251 19.828 ( 2.673 2.673 2.673) 4.630 19.828 ( 2.673 2.673 2.673) 4.630 20.669 ( -8.863 -8.863 -8.863) 15.352 ======================= Grid point 65 (11/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 16.920 24.021 23.351) 37.531 3.258 ( 12.555 23.142 23.781) 35.478 3.860 ( 3.554 -15.573 -21.174) 26.524 3.894 ( 5.054 -25.339 -17.612) 31.270 4.209 ( -14.129 4.738 -13.521) 20.123 4.233 ( -13.763 -13.972 -0.202) 19.613 4.352 ( -26.534 -6.979 3.092) 27.610 4.394 ( -25.426 -1.478 -9.257) 27.099 5.354 ( 24.760 34.594 34.754) 54.933 5.534 ( 9.966 3.539 5.387) 11.868 5.628 ( 7.002 -2.215 -3.489) 8.131 5.724 ( 0.884 1.672 2.170) 2.879 5.804 ( 2.095 -1.866 -3.033) 4.132 5.956 ( 8.571 3.216 -6.700) 11.345 6.039 ( 6.067 -0.032 10.795) 12.383 6.181 ( 13.478 -0.801 -5.960) 14.759 6.245 ( 3.260 -0.428 7.696) 8.369 6.350 ( -1.815 4.766 2.159) 5.538 6.439 ( 10.395 1.036 6.210) 12.153 6.516 ( -2.954 2.689 -9.312) 10.132 6.578 ( -5.901 -4.550 3.607) 8.278 6.666 ( 0.811 -0.134 -3.063) 3.171 6.773 ( 1.034 -6.532 -9.552) 11.618 6.956 ( -3.610 -10.414 3.393) 11.533 6.989 ( -3.585 4.009 -7.347) 9.105 7.063 ( 10.595 -18.328 -15.789) 26.409 7.398 ( 7.849 -6.059 5.312) 11.249 7.440 ( 7.222 4.235 -11.828) 14.491 7.745 ( -8.343 14.138 -5.583) 17.339 7.827 ( -0.738 -20.600 15.272) 25.654 7.961 ( -12.546 7.012 6.316) 15.699 8.037 ( -8.716 12.193 -1.779) 15.093 8.165 ( -11.230 0.623 1.907) 11.408 8.311 ( -0.331 -10.811 -16.947) 20.104 8.541 ( -12.662 -1.922 9.603) 16.008 8.739 ( -23.363 -1.639 -6.797) 24.387 9.405 ( 7.511 1.514 -2.307) 8.002 9.416 ( 6.922 -2.921 1.401) 7.643 9.515 ( 1.215 -2.231 3.277) 4.146 9.528 ( -0.462 3.213 -1.339) 3.511 9.574 ( 5.782 2.375 -0.473) 6.269 9.684 ( 2.788 -5.768 -2.325) 6.815 9.713 ( -2.146 4.694 2.428) 5.704 9.729 ( -3.732 1.759 2.191) 4.672 9.853 ( -6.583 3.019 -2.575) 7.686 9.907 ( -3.973 -6.029 1.791) 7.439 9.950 ( -5.026 5.901 2.985) 8.306 9.993 ( -7.309 1.362 1.647) 7.615 10.303 ( 14.942 2.678 5.202) 16.047 10.354 ( 12.256 4.144 4.770) 13.789 10.407 ( 6.846 9.660 5.850) 13.207 10.540 ( 8.749 1.890 -2.894) 9.407 10.582 ( 7.112 -0.951 7.368) 10.285 10.640 ( 8.214 -1.460 -1.388) 8.457 10.735 ( 0.235 1.989 2.492) 3.197 10.776 ( 4.057 7.950 0.719) 8.954 10.803 ( 1.560 -3.824 2.251) 4.704 10.879 ( 0.066 -2.099 3.051) 3.704 10.966 ( -3.045 4.146 -8.516) 9.950 11.062 ( 4.461 -6.018 -3.655) 8.335 11.163 ( -1.910 0.669 1.718) 2.655 11.215 ( 0.234 3.142 2.190) 3.837 11.270 ( -6.427 -5.721 0.323) 8.610 11.296 ( 2.264 -3.943 -6.495) 7.929 11.463 ( -0.980 -0.103 -1.143) 1.509 11.506 ( 1.291 -1.940 1.877) 2.993 11.527 ( 3.584 -1.759 1.346) 4.213 11.603 ( 0.176 7.873 3.606) 8.661 11.631 ( -5.296 -1.152 -3.356) 6.375 11.715 ( 4.863 -3.429 -2.497) 6.453 11.773 ( 2.154 2.285 0.136) 3.143 11.857 ( 0.649 3.680 0.930) 3.851 11.945 ( -0.498 0.153 -6.392) 6.413 11.969 ( -1.223 -11.250 -0.257) 11.320 12.096 ( -3.973 -0.123 0.206) 3.981 12.140 ( -6.878 -3.325 -1.394) 7.765 12.214 ( 0.898 2.781 1.975) 3.527 12.250 ( -0.406 2.534 -0.632) 2.643 12.362 ( 1.407 -1.346 0.711) 2.073 12.381 ( 0.542 -0.887 -1.367) 1.718 12.588 ( 2.030 3.450 1.190) 4.176 12.636 ( -1.303 -0.390 1.761) 2.225 12.899 ( 0.350 -1.319 -2.822) 3.135 12.970 ( 3.198 -6.146 -3.623) 7.818 13.116 ( -1.948 4.352 -2.369) 5.324 13.141 ( 3.450 -1.227 5.749) 6.816 13.222 ( 0.482 1.932 -1.358) 2.410 13.322 ( -1.069 -8.389 4.558) 9.607 13.339 ( -4.380 3.461 -4.830) 7.382 13.361 ( -0.010 -4.223 -4.730) 6.340 13.549 ( -12.368 8.154 3.569) 15.238 13.770 ( -11.376 -9.503 -7.003) 16.394 14.487 ( 2.976 2.810 -1.257) 4.282 14.506 ( 1.457 -2.530 2.251) 3.687 14.640 ( -3.732 3.017 0.905) 4.884 14.711 ( -3.311 -3.771 -2.044) 5.418 14.939 ( 2.528 3.054 -0.351) 3.980 14.972 ( 0.676 -1.369 1.265) 1.982 15.080 ( -1.340 -0.754 1.810) 2.375 15.103 ( -1.925 0.734 -1.579) 2.596 15.545 ( 3.038 5.197 5.230) 7.974 15.679 ( 0.532 -3.963 -3.586) 5.371 15.711 ( -0.986 -1.151 -0.469) 1.586 15.717 ( -1.556 -0.561 -1.624) 2.318 17.119 ( 6.402 3.404 4.262) 8.411 17.238 ( 5.434 -3.609 -5.539) 8.558 17.438 ( -4.179 -1.937 4.300) 6.301 17.459 ( -5.346 2.736 -2.387) 6.462 18.129 ( 10.461 7.166 7.680) 14.824 18.274 ( 10.333 -2.095 -2.698) 10.883 18.458 ( -1.188 6.070 4.940) 7.916 18.586 ( 0.933 -4.258 -1.749) 4.697 18.766 ( 0.476 2.506 -2.246) 3.399 18.821 ( -0.691 -5.054 -2.703) 5.773 18.922 ( -4.365 1.377 4.594) 6.484 18.993 ( -7.858 -0.424 -2.625) 8.296 19.774 ( 7.679 -1.636 4.588) 9.093 19.813 ( 7.365 2.532 -4.578) 9.034 20.071 ( -8.776 9.577 10.705) 16.832 20.381 ( -9.482 -10.560 -10.735) 17.795 ======================= Grid point 69 (12/24) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 45.852 0.000 0.000) 45.852 1.363 ( 46.212 0.000 0.000) 46.212 2.559 ( 85.948 0.000 0.000) 85.948 4.716 ( -2.105 -0.000 -0.000) 2.105 4.840 ( -7.642 -0.000 -0.000) 7.642 4.894 ( -6.256 -0.000 -0.000) 6.256 4.937 ( -4.652 -0.000 -0.000) 4.652 5.046 ( -12.552 -0.000 -0.000) 12.552 5.304 ( -12.931 -0.000 -0.000) 12.931 5.470 ( 0.300 0.000 0.000) 0.300 5.507 ( -1.305 -0.000 -0.000) 1.305 5.612 ( -25.532 -0.000 -0.000) 25.532 5.678 ( -5.863 -0.000 -0.000) 5.863 5.834 ( -8.493 -0.000 -0.000) 8.493 5.859 ( 10.727 0.000 0.000) 10.727 5.966 ( -14.349 -0.000 -0.000) 14.349 6.036 ( -19.264 -0.000 -0.000) 19.264 6.078 ( 22.120 0.000 0.000) 22.120 6.122 ( 12.532 0.000 0.000) 12.532 6.656 ( -12.338 -0.000 -0.000) 12.338 6.774 ( -10.289 -0.000 -0.000) 10.289 6.934 ( 2.996 0.000 0.000) 2.996 7.033 ( -4.357 -0.000 -0.000) 4.357 7.044 ( -16.458 -0.000 -0.000) 16.458 7.175 ( -14.899 -0.000 -0.000) 14.899 7.305 ( -23.381 -0.000 -0.000) 23.381 7.337 ( 4.631 0.000 0.000) 4.631 7.544 ( 1.479 0.000 0.000) 1.479 7.620 ( 3.802 0.000 0.000) 3.802 8.087 ( 11.007 0.000 0.000) 11.007 8.193 ( 18.680 0.000 0.000) 18.680 8.229 ( 13.033 0.000 0.000) 13.033 8.439 ( 23.107 0.000 0.000) 23.107 8.749 ( -19.808 -0.000 -0.000) 19.808 8.861 ( -17.115 -0.000 -0.000) 17.115 8.965 ( -7.395 -0.000 -0.000) 7.395 8.984 ( -9.736 -0.000 -0.000) 9.736 9.364 ( 1.931 0.000 0.000) 1.931 9.374 ( 1.463 0.000 0.000) 1.463 9.510 ( 5.115 0.000 0.000) 5.115 9.623 ( 9.239 0.000 0.000) 9.239 9.640 ( 17.008 0.000 0.000) 17.008 9.645 ( 8.430 0.000 0.000) 8.430 9.742 ( 1.032 0.000 0.000) 1.032 9.759 ( 4.850 0.000 0.000) 4.850 9.827 ( 11.505 0.000 0.000) 11.505 9.872 ( 10.802 0.000 0.000) 10.802 9.910 ( 1.872 0.000 0.000) 1.872 10.001 ( -3.734 -0.000 -0.000) 3.734 10.297 ( -12.953 -0.000 -0.000) 12.953 10.312 ( -6.844 -0.000 -0.000) 6.844 10.383 ( -0.309 -0.000 -0.000) 0.309 10.431 ( -4.095 -0.000 -0.000) 4.095 10.445 ( -6.387 -0.000 -0.000) 6.387 10.532 ( -4.716 -0.000 -0.000) 4.716 10.583 ( 2.988 0.000 0.000) 2.988 10.726 ( 4.646 0.000 0.000) 4.646 10.762 ( -1.661 -0.000 -0.000) 1.661 10.819 ( 4.165 0.000 0.000) 4.165 10.952 ( 1.978 0.000 0.000) 1.978 11.020 ( 1.022 0.000 0.000) 1.022 11.033 ( 4.979 0.000 0.000) 4.979 11.078 ( -6.788 -0.000 -0.000) 6.788 11.104 ( -0.436 -0.000 -0.000) 0.436 11.222 ( 7.282 0.000 0.000) 7.282 11.284 ( 10.891 0.000 0.000) 10.891 11.392 ( 7.135 0.000 0.000) 7.135 11.477 ( 11.837 0.000 0.000) 11.837 11.692 ( 11.099 0.000 0.000) 11.099 11.733 ( 2.305 0.000 0.000) 2.305 11.908 ( -7.666 -0.000 -0.000) 7.666 11.958 ( 2.793 0.000 0.000) 2.793 12.014 ( 4.763 0.000 0.000) 4.763 12.099 ( 4.079 0.000 0.000) 4.079 12.136 ( -12.866 -0.000 -0.000) 12.866 12.294 ( -5.983 -0.000 -0.000) 5.983 12.300 ( -22.704 -0.000 -0.000) 22.704 12.348 ( -1.871 -0.000 -0.000) 1.871 12.683 ( 3.636 0.000 0.000) 3.636 12.803 ( -14.224 -0.000 -0.000) 14.224 12.882 ( -7.308 -0.000 -0.000) 7.308 12.887 ( -10.283 -0.000 -0.000) 10.283 12.929 ( -9.375 -0.000 -0.000) 9.375 12.931 ( -6.773 -0.000 -0.000) 6.773 12.940 ( -0.523 -0.000 -0.000) 0.523 13.119 ( 4.910 0.000 0.000) 4.910 13.363 ( 13.036 0.000 0.000) 13.036 13.479 ( -11.229 -0.000 -0.000) 11.229 13.496 ( -7.492 -0.000 -0.000) 7.492 13.532 ( -7.756 -0.000 -0.000) 7.756 14.057 ( -9.874 -0.000 -0.000) 9.874 14.208 ( 5.213 0.000 0.000) 5.213 14.314 ( -1.686 -0.000 -0.000) 1.686 14.414 ( 1.819 0.000 0.000) 1.819 14.677 ( 10.193 0.000 0.000) 10.193 14.753 ( -7.157 -0.000 -0.000) 7.157 14.921 ( 4.112 0.000 0.000) 4.112 14.981 ( 6.660 0.000 0.000) 6.660 15.002 ( -5.567 -0.000 -0.000) 5.567 15.151 ( 4.247 0.000 0.000) 4.247 15.234 ( 7.803 0.000 0.000) 7.803 15.787 ( -5.727 -0.000 -0.000) 5.727 15.813 ( -2.853 -0.000 -0.000) 2.853 15.871 ( -1.101 -0.000 -0.000) 1.101 16.856 ( 2.841 0.000 0.000) 2.841 17.229 ( -3.862 -0.000 -0.000) 3.862 17.460 ( 10.350 0.000 0.000) 10.350 17.491 ( -14.959 -0.000 -0.000) 14.959 17.514 ( 13.597 0.000 0.000) 13.597 18.319 ( -2.687 -0.000 -0.000) 2.687 18.397 ( 0.548 0.000 0.000) 0.548 18.409 ( -0.279 -0.000 -0.000) 0.279 18.477 ( 7.113 0.000 0.000) 7.113 18.754 ( 18.860 0.000 0.000) 18.860 19.054 ( -13.755 -0.000 -0.000) 13.755 19.370 ( 2.985 0.000 0.000) 2.985 19.526 ( -5.592 -0.000 -0.000) 5.592 19.713 ( 7.306 0.000 0.000) 7.306 19.841 ( 10.618 0.000 0.000) 10.618 20.983 ( -6.285 -0.000 -0.000) 6.285 ======================= Grid point 72 (13/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.627 ( 6.795 6.795 -6.795) 11.769 3.720 ( 1.807 -1.150 -13.636) 13.803 3.720 ( 7.722 10.679 4.107) 13.803 3.851 ( -4.439 -4.439 4.439) 7.688 3.863 ( -5.226 -9.187 -10.619) 14.982 3.863 ( 2.697 6.658 13.148) 14.982 4.160 ( -12.792 -13.431 10.235) 21.184 4.160 ( -11.513 -10.874 14.070) 21.184 5.630 ( 4.721 4.721 -4.721) 8.176 5.681 ( 1.697 0.665 -5.822) 6.101 5.681 ( 3.759 4.791 0.366) 6.101 5.786 ( -2.949 -2.949 2.949) 5.107 5.961 ( 8.704 8.704 -8.704) 15.076 6.133 ( 0.027 -2.837 -11.484) 11.829 6.133 ( 5.756 8.620 5.701) 11.829 6.218 ( -1.345 -1.345 1.345) 2.330 6.297 ( 1.631 0.650 -5.555) 5.826 6.297 ( 3.593 4.574 0.331) 5.826 6.465 ( -6.166 -7.524 0.737) 9.755 6.465 ( -3.451 -2.094 8.881) 9.755 6.667 ( 3.308 2.291 -7.374) 8.401 6.667 ( 5.341 6.358 -1.275) 8.401 6.755 ( 2.302 2.302 -2.302) 3.987 6.944 ( -1.933 -1.933 1.933) 3.348 6.982 ( 2.349 -1.266 -16.805) 17.016 6.982 ( 9.577 13.191 4.880) 17.016 7.141 ( -2.991 -2.991 2.991) 5.180 7.386 ( 6.881 6.881 -6.881) 11.918 7.824 ( 10.413 8.090 -19.706) 23.711 7.824 ( 15.060 17.383 -5.767) 23.711 7.854 ( -9.946 -9.946 9.946) 17.228 8.016 ( -13.163 -13.163 13.163) 22.799 8.261 ( -11.729 -14.336 1.301) 18.568 8.261 ( -6.515 -3.908 16.943) 18.568 8.423 ( -12.527 -14.425 4.935) 19.733 8.423 ( -8.731 -6.833 16.323) 19.733 9.459 ( 4.524 4.524 -4.524) 7.837 9.501 ( 1.474 1.139 -2.815) 3.376 9.501 ( 2.145 2.480 -0.804) 3.376 9.620 ( -4.249 -4.249 4.249) 7.359 9.654 ( 2.169 1.145 -6.265) 6.728 9.654 ( 4.217 5.241 -0.121) 6.728 9.729 ( -1.178 -2.812 -5.356) 6.163 9.729 ( 2.089 3.723 4.446) 6.163 9.750 ( 0.706 0.706 -0.706) 1.223 9.885 ( -6.644 -7.275 4.123) 10.680 9.885 ( -5.384 -4.753 7.905) 10.680 9.917 ( -5.732 -5.732 5.732) 9.929 10.466 ( 10.432 10.432 -10.432) 18.070 10.551 ( 5.101 4.358 -8.075) 10.498 10.551 ( 6.588 7.331 -3.614) 10.498 10.634 ( 3.325 2.000 -8.622) 9.455 10.634 ( 5.973 7.298 -0.676) 9.455 10.747 ( -0.442 -1.355 -3.212) 3.514 10.747 ( 1.385 2.298 2.269) 3.514 10.818 ( 0.814 0.814 -0.814) 1.410 10.843 ( -2.288 -2.288 2.288) 3.962 10.851 ( -2.885 -4.492 -3.542) 6.406 10.851 ( 0.329 1.935 6.098) 6.406 10.935 ( -3.551 -3.551 3.551) 6.150 11.122 ( 6.986 6.986 -6.986) 12.101 11.232 ( 1.372 1.082 -2.531) 3.075 11.232 ( 1.951 2.241 -0.792) 3.075 11.345 ( -5.982 -5.982 5.982) 10.361 11.459 ( 0.288 -0.897 -5.026) 5.114 11.459 ( 2.657 3.842 2.082) 5.114 11.568 ( -3.864 -4.392 1.751) 6.106 11.568 ( -2.807 -2.279 4.920) 6.106 11.715 ( 4.618 4.618 -4.618) 7.998 11.774 ( 0.979 -0.728 -7.804) 7.899 11.774 ( 4.391 6.098 2.434) 7.899 11.808 ( 4.739 4.739 -4.739) 8.208 11.925 ( -1.891 -3.775 -5.647) 7.051 11.925 ( 1.878 3.763 5.660) 7.051 12.010 ( -7.792 -7.792 7.792) 13.496 12.063 ( -3.609 -3.609 3.609) 6.251 12.265 ( 2.327 2.157 -3.009) 4.373 12.265 ( 2.668 2.839 -1.986) 4.373 12.371 ( -2.277 -2.614 0.926) 3.588 12.371 ( -1.602 -1.264 2.952) 3.588 12.668 ( 3.755 3.755 -3.755) 6.504 12.698 ( 1.799 1.799 -1.799) 3.115 12.859 ( -2.863 -3.501 0.311) 4.534 12.859 ( -1.587 -0.949 4.139) 4.534 13.173 ( 8.268 8.268 -8.268) 14.320 13.188 ( 1.918 0.487 -7.641) 7.894 13.188 ( 4.780 6.211 0.943) 7.894 13.284 ( -3.339 -4.626 -1.810) 5.986 13.284 ( -0.765 0.523 5.914) 5.986 13.466 ( -4.519 -4.519 4.519) 7.828 13.508 ( -9.680 -11.591 2.039) 15.239 13.508 ( -5.859 -3.949 13.501) 15.239 14.501 ( 2.734 2.734 -2.734) 4.736 14.553 ( 0.619 0.619 -0.619) 1.071 14.632 ( -3.447 -3.900 1.637) 5.456 14.632 ( -2.542 -2.090 4.352) 5.456 14.977 ( 2.052 1.724 -3.364) 4.300 14.977 ( 2.708 3.036 -1.396) 4.300 15.078 ( -2.962 -3.292 1.638) 4.722 15.078 ( -2.300 -1.969 3.623) 4.722 15.641 ( 1.100 1.100 -1.100) 1.906 15.661 ( -0.648 -1.365 -2.221) 2.687 15.661 ( 0.787 1.504 2.083) 2.687 15.693 ( -0.094 -0.094 0.094) 0.163 17.231 ( 4.122 3.467 -6.739) 8.627 17.231 ( 5.430 6.085 -2.813) 8.627 17.371 ( -2.097 -2.097 2.097) 3.632 17.440 ( -5.376 -5.376 5.376) 9.311 18.300 ( 6.875 6.875 -6.875) 11.908 18.404 ( 0.686 -1.358 -8.863) 8.993 18.404 ( 4.775 6.819 3.402) 8.993 18.584 ( -5.504 -5.504 5.504) 9.533 18.752 ( 3.482 3.121 -4.927) 6.793 18.752 ( 4.205 4.566 -2.760) 6.793 18.929 ( -6.516 -6.873 5.086) 10.750 18.929 ( -5.801 -5.443 7.231) 10.750 19.783 ( 9.050 9.050 -9.050) 15.675 20.063 ( -5.751 -8.251 -4.249) 10.918 20.063 ( -0.751 1.749 10.751) 10.918 20.107 ( -5.032 -5.032 5.032) 8.715 ======================= Grid point 77 (14/24) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( 42.753 -16.144 0.000) 45.699 2.217 ( 38.610 -24.530 0.000) 45.743 3.885 ( 77.297 -13.419 0.000) 78.454 4.422 ( -11.612 21.777 -0.000) 24.679 4.679 ( -9.292 5.994 -0.000) 11.057 4.720 ( -15.780 16.447 -0.000) 22.793 4.759 ( -8.342 6.541 -0.000) 10.600 5.031 ( -10.661 -12.041 0.000) 16.082 5.080 ( -8.895 8.926 -0.000) 12.601 5.118 ( -12.522 -6.740 -0.000) 14.221 5.499 ( -4.422 -4.428 0.000) 6.257 5.518 ( -11.815 3.766 -0.000) 12.400 5.644 ( -10.909 -7.621 -0.000) 13.308 5.692 ( -12.513 -6.454 -0.000) 14.079 5.708 ( -7.099 -0.685 -0.000) 7.132 5.835 ( -13.004 -5.394 -0.000) 14.079 6.056 ( 14.636 0.025 0.000) 14.636 6.283 ( 10.280 7.990 0.000) 13.020 6.443 ( 13.433 4.846 0.000) 14.281 6.511 ( -0.849 -1.755 0.000) 1.949 6.577 ( -4.306 -3.582 -0.000) 5.601 6.757 ( -14.106 -5.324 -0.000) 15.077 6.860 ( -15.227 0.945 -0.000) 15.256 6.916 ( -6.396 -1.871 -0.000) 6.664 7.077 ( -16.366 -6.604 -0.000) 17.648 7.139 ( -22.216 -19.904 -0.000) 29.829 7.408 ( 9.890 6.091 0.000) 11.615 7.465 ( 1.809 13.020 -0.000) 13.145 7.845 ( 9.411 -11.008 0.000) 14.483 7.899 ( -14.686 34.316 -0.000) 37.326 8.175 ( 17.365 20.901 -0.000) 27.173 8.509 ( 11.137 6.304 0.000) 12.798 8.587 ( 22.047 2.543 0.000) 22.193 8.588 ( -16.212 -6.282 -0.000) 17.387 8.688 ( 10.923 1.304 0.000) 11.001 8.973 ( -3.458 -12.102 0.000) 12.587 9.131 ( -2.639 -10.785 0.000) 11.104 9.370 ( -0.637 -7.051 0.000) 7.080 9.426 ( 3.110 -2.091 0.000) 3.748 9.610 ( 0.780 -1.797 0.000) 1.959 9.658 ( 1.361 -1.854 0.000) 2.300 9.692 ( 7.742 10.628 -0.000) 13.149 9.741 ( 1.414 4.435 -0.000) 4.655 9.757 ( 2.053 4.166 -0.000) 4.644 9.887 ( 0.316 -0.497 0.000) 0.589 9.928 ( 10.837 0.949 0.000) 10.879 9.979 ( 5.813 -0.210 0.000) 5.817 10.031 ( 8.237 -1.860 0.000) 8.444 10.047 ( 6.053 0.339 0.000) 6.063 10.073 ( -3.211 0.918 -0.000) 3.340 10.217 ( -4.253 1.206 -0.000) 4.421 10.306 ( -1.106 2.751 -0.000) 2.965 10.464 ( -1.027 -3.462 0.000) 3.611 10.464 ( -0.439 -2.890 0.000) 2.923 10.518 ( -0.067 -11.643 0.000) 11.644 10.623 ( -7.262 5.722 -0.000) 9.245 10.711 ( 1.238 -4.312 0.000) 4.487 10.802 ( 2.359 -1.338 0.000) 2.712 10.888 ( -1.941 4.660 -0.000) 5.048 10.903 ( 0.879 -6.428 0.000) 6.488 10.970 ( -6.878 -1.857 -0.000) 7.125 11.073 ( -0.659 -4.977 0.000) 5.021 11.108 ( 6.692 -3.040 0.000) 7.350 11.243 ( 0.146 -13.710 0.000) 13.711 11.411 ( 5.483 -2.121 0.000) 5.879 11.421 ( 1.741 -11.106 0.000) 11.242 11.567 ( 11.349 -0.863 0.000) 11.381 11.602 ( -10.464 2.241 -0.000) 10.701 11.710 ( -15.386 0.743 -0.000) 15.404 11.721 ( -2.249 0.602 -0.000) 2.328 11.787 ( 0.407 -1.762 0.000) 1.808 11.844 ( 2.022 7.494 -0.000) 7.762 11.952 ( -10.595 1.612 -0.000) 10.717 12.089 ( -1.892 0.341 -0.000) 1.923 12.119 ( 0.724 -1.805 0.000) 1.944 12.161 ( -6.979 -6.289 -0.000) 9.395 12.214 ( 3.174 1.134 0.000) 3.371 12.324 ( 2.356 1.444 0.000) 2.763 12.514 ( -16.692 4.885 -0.000) 17.392 12.563 ( -7.337 11.540 -0.000) 13.675 12.717 ( -3.751 5.666 -0.000) 6.795 12.752 ( -10.650 3.492 -0.000) 11.207 12.797 ( -3.116 -4.034 0.000) 5.097 12.931 ( -5.457 -6.338 0.000) 8.364 12.968 ( 1.533 0.283 0.000) 1.559 13.159 ( 5.737 6.734 -0.000) 8.846 13.308 ( -11.069 -1.004 -0.000) 11.115 13.368 ( -3.234 2.319 -0.000) 3.980 13.451 ( -3.683 -1.762 -0.000) 4.083 13.555 ( 8.816 0.229 0.000) 8.819 13.888 ( 1.422 7.987 -0.000) 8.113 14.194 ( 1.483 10.136 -0.000) 10.244 14.376 ( 1.902 -5.140 0.000) 5.480 14.460 ( 3.964 -1.437 0.000) 4.216 14.653 ( -7.312 -1.019 -0.000) 7.383 14.812 ( 10.484 2.714 0.000) 10.830 14.915 ( -6.657 -1.029 -0.000) 6.737 15.006 ( 3.972 -1.678 0.000) 4.312 15.072 ( 8.825 3.486 0.000) 9.489 15.207 ( 5.331 1.898 0.000) 5.659 15.362 ( 7.264 -2.259 0.000) 7.607 15.690 ( -6.610 -0.145 -0.000) 6.612 15.759 ( -4.279 0.939 -0.000) 4.381 15.830 ( -2.305 1.754 -0.000) 2.897 16.890 ( -0.194 -1.338 0.000) 1.352 17.225 ( -5.742 -9.184 0.000) 10.831 17.267 ( -13.946 0.619 -0.000) 13.960 17.604 ( 9.191 1.107 0.000) 9.257 17.746 ( 12.805 -3.702 0.000) 13.329 18.241 ( -2.028 3.942 -0.000) 4.433 18.402 ( -3.155 -2.993 -0.000) 4.349 18.418 ( 1.542 -1.974 0.000) 2.505 18.629 ( 3.139 -6.260 0.000) 7.003 18.847 ( -13.918 0.091 -0.000) 13.918 19.012 ( 17.264 2.552 0.000) 17.452 19.370 ( 5.047 6.847 -0.000) 8.506 19.465 ( -3.809 -2.026 -0.000) 4.314 19.904 ( 11.466 -4.089 0.000) 12.173 19.974 ( 11.336 2.338 0.000) 11.574 20.824 ( -8.251 6.831 -0.000) 10.712 ======================= Grid point 78 (15/24) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 42.197 0.000 16.010) 45.132 2.226 ( 39.098 0.000 24.550) 46.166 3.884 ( 77.200 0.000 13.312) 78.339 4.441 ( -10.655 0.000 -21.574) 24.062 4.646 ( -13.326 -0.000 -9.040) 16.103 4.742 ( -6.057 0.000 -6.966) 9.231 4.816 ( -15.295 -0.000 -14.287) 20.930 4.940 ( -9.877 -0.000 -0.883) 9.917 5.016 ( -8.031 -0.000 11.399) 13.944 5.265 ( -19.213 -0.000 0.309) 19.215 5.347 ( -5.578 -0.000 -2.637) 6.170 5.518 ( -10.203 -0.000 0.002) 10.203 5.655 ( -8.157 -0.000 7.962) 11.398 5.678 ( -6.414 -0.000 2.062) 6.737 5.809 ( -7.245 -0.000 9.388) 11.859 5.872 ( -17.513 -0.000 6.684) 18.746 6.039 ( 11.896 0.000 -0.655) 11.914 6.312 ( 14.997 0.000 -5.452) 15.957 6.414 ( 21.026 0.000 -2.752) 21.206 6.504 ( -17.478 -0.000 -1.651) 17.556 6.546 ( 4.332 0.000 0.600) 4.373 6.775 ( -14.756 -0.000 2.607) 14.985 6.855 ( -14.173 -0.000 0.785) 14.195 6.976 ( -7.147 -0.000 -1.466) 7.296 7.025 ( -15.225 -0.000 13.266) 20.193 7.115 ( -22.509 -0.000 16.488) 27.902 7.410 ( 7.647 0.000 -7.048) 10.399 7.546 ( 5.516 0.000 -7.669) 9.446 7.632 ( -0.223 0.000 -13.893) 13.894 8.094 ( -7.604 0.000 -29.637) 30.597 8.291 ( 12.299 0.000 7.933) 14.635 8.422 ( 11.611 0.000 -0.595) 11.626 8.460 ( 9.938 0.000 -10.339) 14.340 8.593 ( 17.267 0.000 -14.826) 22.758 8.623 ( -12.477 -0.000 6.014) 13.850 9.114 ( 5.604 -0.000 15.062) 16.071 9.150 ( -3.447 -0.000 22.903) 23.161 9.338 ( 1.353 0.000 -5.554) 5.716 9.403 ( 1.493 0.000 0.830) 1.708 9.544 ( 0.718 0.000 -2.663) 2.758 9.642 ( -1.249 0.000 -2.505) 2.799 9.716 ( 1.995 0.000 -4.151) 4.605 9.775 ( 9.825 0.000 -0.291) 9.830 9.847 ( 3.672 -0.000 4.420) 5.746 9.896 ( 7.479 0.000 -2.489) 7.882 9.913 ( -0.529 -0.000 0.213) 0.571 9.969 ( 6.006 0.000 -1.299) 6.145 10.032 ( 6.944 0.000 -0.594) 6.970 10.052 ( 9.643 0.000 0.224) 9.646 10.072 ( -4.370 -0.000 2.155) 4.872 10.196 ( -5.987 -0.000 -3.010) 6.701 10.277 ( 2.545 0.000 -8.902) 9.259 10.394 ( -4.323 -0.000 5.251) 6.802 10.437 ( -2.960 -0.000 4.515) 5.399 10.561 ( -0.877 -0.000 2.747) 2.884 10.687 ( 0.545 -0.000 5.544) 5.571 10.764 ( -2.721 -0.000 4.156) 4.967 10.785 ( 4.303 0.000 1.092) 4.440 10.830 ( -2.528 -0.000 0.454) 2.568 10.927 ( -1.869 -0.000 1.502) 2.398 11.037 ( 0.208 0.000 -2.458) 2.467 11.073 ( 0.112 -0.000 3.097) 3.099 11.123 ( -5.904 -0.000 10.100) 11.699 11.203 ( 2.968 -0.000 17.112) 17.367 11.349 ( 5.587 0.000 2.091) 5.965 11.382 ( 0.361 -0.000 1.148) 1.203 11.541 ( 15.309 0.000 -4.033) 15.831 11.643 ( -4.803 -0.000 2.738) 5.528 11.689 ( -13.203 -0.000 -2.932) 13.524 11.748 ( -6.535 -0.000 2.705) 7.073 11.806 ( 4.051 0.000 2.251) 4.634 11.855 ( -4.196 0.000 -9.644) 10.517 11.906 ( -12.793 -0.000 -1.383) 12.868 12.105 ( -0.026 0.000 -1.466) 1.466 12.114 ( -2.373 -0.000 3.236) 4.013 12.165 ( -6.011 -0.000 6.385) 8.769 12.256 ( 6.756 0.000 4.329) 8.024 12.295 ( 1.157 0.000 -5.882) 5.995 12.493 ( -16.846 -0.000 -6.822) 18.175 12.579 ( -10.996 0.000 -11.002) 15.554 12.723 ( -3.856 -0.000 0.225) 3.863 12.799 ( -5.254 -0.000 2.420) 5.784 12.810 ( -2.287 0.000 -6.006) 6.426 12.854 ( -4.705 -0.000 3.212) 5.697 12.990 ( 2.203 -0.000 2.410) 3.265 13.254 ( 5.555 0.000 5.201) 7.610 13.287 ( -12.370 -0.000 -1.635) 12.478 13.387 ( -7.723 -0.000 -3.630) 8.533 13.388 ( -3.638 -0.000 -1.980) 4.142 13.510 ( 10.792 0.000 -5.288) 12.018 13.893 ( -0.409 0.000 -8.296) 8.307 14.247 ( 4.898 0.000 -5.588) 7.430 14.338 ( 3.478 0.000 1.403) 3.750 14.474 ( -0.948 -0.000 5.154) 5.241 14.648 ( -3.738 -0.000 -0.936) 3.853 14.796 ( 3.854 0.000 -1.675) 4.202 14.948 ( 5.783 0.000 -5.648) 8.084 14.962 ( -3.074 -0.000 5.148) 5.996 15.092 ( 8.060 0.000 -0.970) 8.118 15.203 ( 5.349 0.000 -2.557) 5.929 15.368 ( 7.384 0.000 2.707) 7.865 15.703 ( -6.983 -0.000 1.528) 7.148 15.757 ( -3.308 -0.000 -0.940) 3.439 15.818 ( -2.962 0.000 -3.265) 4.408 16.907 ( 1.017 -0.000 2.807) 2.985 17.147 ( -10.108 -0.000 0.484) 10.119 17.339 ( -11.695 -0.000 7.908) 14.118 17.594 ( 10.129 0.000 -1.951) 10.316 17.761 ( 13.088 0.000 4.882) 13.968 18.220 ( -1.296 0.000 -5.953) 6.093 18.351 ( -2.102 -0.000 0.445) 2.149 18.502 ( -3.238 -0.000 8.788) 9.365 18.584 ( 5.679 0.000 0.155) 5.681 18.855 ( -13.259 -0.000 1.027) 13.299 19.031 ( 17.218 0.000 -0.157) 17.219 19.328 ( 2.797 0.000 -8.335) 8.792 19.527 ( -3.319 -0.000 5.500) 6.424 19.825 ( 12.378 0.000 -4.294) 13.102 20.025 ( 11.850 0.000 3.034) 12.233 20.822 ( -8.356 -0.000 -6.978) 10.887 ======================= Grid point 85 (16/24) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 37.471 -22.629 0.000) 43.773 3.073 ( 28.939 -21.652 0.000) 36.142 3.855 ( -15.927 27.073 -0.000) 31.411 3.971 ( -20.686 32.807 -0.000) 38.784 4.467 ( -6.765 2.861 -0.000) 7.345 4.545 ( 1.292 5.925 -0.000) 6.065 5.003 ( -11.617 -9.658 -0.000) 15.107 5.012 ( -1.205 -5.549 0.000) 5.679 5.099 ( -9.229 -6.973 -0.000) 11.567 5.216 ( 45.643 -16.401 0.000) 48.500 5.308 ( -3.449 1.620 -0.000) 3.811 5.449 ( -13.406 -1.165 -0.000) 13.457 5.490 ( -2.718 -0.461 -0.000) 2.756 5.645 ( -6.012 -4.200 -0.000) 7.334 5.664 ( -10.126 -10.878 0.000) 14.862 5.999 ( 4.905 -20.965 0.000) 21.531 6.157 ( -8.668 -7.118 -0.000) 11.216 6.199 ( 9.948 14.501 -0.000) 17.586 6.483 ( 0.741 5.014 -0.000) 5.069 6.529 ( -11.844 -0.808 -0.000) 11.871 6.653 ( -6.380 1.947 -0.000) 6.671 6.660 ( -7.666 -6.214 -0.000) 9.868 6.776 ( 3.201 4.592 -0.000) 5.597 6.837 ( -6.128 0.615 -0.000) 6.158 6.954 ( -15.673 -9.475 -0.000) 18.314 7.090 ( 3.726 2.460 0.000) 4.465 7.170 ( -23.081 -1.825 -0.000) 23.153 7.238 ( -1.515 17.368 -0.000) 17.433 7.463 ( 11.551 9.653 0.000) 15.054 8.012 ( 8.932 9.801 -0.000) 13.261 8.197 ( 11.410 2.449 0.000) 11.670 8.485 ( -12.381 -8.002 -0.000) 14.742 8.654 ( 19.304 12.390 0.000) 22.938 8.698 ( 6.801 6.261 0.000) 9.245 8.957 ( 18.999 -4.861 0.000) 19.611 9.060 ( -1.386 11.600 -0.000) 11.683 9.135 ( 8.704 -4.325 0.000) 9.720 9.455 ( -0.937 4.712 -0.000) 4.804 9.502 ( 4.122 -0.257 0.000) 4.130 9.556 ( -4.311 0.163 -0.000) 4.314 9.620 ( -1.448 8.086 -0.000) 8.215 9.651 ( 0.694 7.776 -0.000) 7.807 9.768 ( 4.087 -10.965 0.000) 11.702 9.812 ( 2.622 -6.766 0.000) 7.256 9.887 ( -1.821 2.779 -0.000) 3.323 9.912 ( 0.865 0.864 0.000) 1.223 10.039 ( 2.128 0.331 0.000) 2.153 10.091 ( 2.693 -2.112 0.000) 3.422 10.111 ( 0.167 -2.825 0.000) 2.830 10.232 ( -1.542 -3.403 0.000) 3.736 10.247 ( 8.664 1.850 0.000) 8.859 10.351 ( 3.602 -8.950 0.000) 9.648 10.393 ( -3.502 5.503 -0.000) 6.523 10.426 ( -4.057 -6.253 0.000) 7.454 10.588 ( -6.413 -5.988 -0.000) 8.774 10.653 ( -2.306 5.002 -0.000) 5.508 10.713 ( -10.028 -10.194 0.000) 14.300 10.778 ( -5.624 -2.574 -0.000) 6.185 10.876 ( 2.460 -0.175 0.000) 2.466 10.955 ( -6.024 -9.220 0.000) 11.013 11.042 ( 4.759 -5.868 0.000) 7.555 11.082 ( -10.405 -3.866 -0.000) 11.100 11.246 ( -6.967 -1.593 -0.000) 7.147 11.308 ( 8.955 -3.472 0.000) 9.605 11.353 ( -16.121 2.308 -0.000) 16.286 11.434 ( -4.502 -12.568 0.000) 13.350 11.545 ( 4.529 0.988 0.000) 4.636 11.584 ( 1.929 -4.367 0.000) 4.774 11.653 ( -3.999 1.450 -0.000) 4.254 11.716 ( -2.510 -0.880 -0.000) 2.660 11.736 ( -8.960 -6.821 -0.000) 11.262 11.821 ( -4.862 2.362 -0.000) 5.405 11.929 ( 7.256 4.531 0.000) 8.554 11.949 ( -8.224 7.155 -0.000) 10.901 12.055 ( -2.549 -4.054 0.000) 4.789 12.135 ( -7.262 -1.584 -0.000) 7.432 12.289 ( 1.908 2.781 -0.000) 3.373 12.336 ( -3.482 -1.845 -0.000) 3.941 12.375 ( 8.759 2.724 0.000) 9.173 12.389 ( -0.537 6.014 -0.000) 6.038 12.552 ( -5.227 -4.381 -0.000) 6.820 12.677 ( 0.793 -0.542 0.000) 0.961 12.806 ( 0.695 5.450 -0.000) 5.494 12.952 ( -2.932 -6.027 0.000) 6.702 12.969 ( -3.838 -8.299 0.000) 9.143 13.067 ( -1.062 8.822 -0.000) 8.886 13.187 ( -9.319 -2.191 -0.000) 9.573 13.352 ( 3.435 0.608 0.000) 3.489 13.513 ( -2.198 7.237 -0.000) 7.563 13.528 ( 8.372 -0.026 0.000) 8.372 13.987 ( 16.940 2.483 0.000) 17.121 14.002 ( -0.317 14.902 -0.000) 14.905 14.460 ( 3.544 0.726 0.000) 3.618 14.521 ( 2.054 1.405 0.000) 2.489 14.595 ( -3.613 -3.718 0.000) 5.184 14.833 ( -7.997 -2.794 -0.000) 8.471 14.892 ( 9.435 5.962 0.000) 11.161 15.063 ( 2.148 0.958 0.000) 2.352 15.131 ( 8.766 5.834 0.000) 10.530 15.244 ( 5.114 3.839 0.000) 6.395 15.512 ( 6.316 -4.657 0.000) 7.847 15.622 ( -5.576 -3.139 -0.000) 6.399 15.659 ( -4.813 3.265 -0.000) 5.816 15.767 ( -2.402 1.543 -0.000) 2.855 16.908 ( -3.355 -6.048 0.000) 6.917 17.083 ( -10.886 -0.644 -0.000) 10.905 17.294 ( -7.930 -12.326 0.000) 14.656 17.687 ( 6.694 3.662 0.000) 7.631 17.960 ( 8.837 -3.560 0.000) 9.527 18.143 ( -2.592 5.370 -0.000) 5.963 18.389 ( -6.107 -4.390 -0.000) 7.521 18.497 ( 1.313 -5.224 0.000) 5.387 18.669 ( -11.481 -1.771 -0.000) 11.617 18.721 ( -2.275 -5.575 0.000) 6.021 19.168 ( 13.793 6.363 0.000) 15.190 19.328 ( 5.912 10.195 -0.000) 11.785 19.485 ( -0.115 -3.808 0.000) 3.810 19.991 ( 10.050 10.526 -0.000) 14.553 20.232 ( 13.201 -8.923 0.000) 15.934 20.564 ( -8.706 11.008 -0.000) 14.035 ======================= Grid point 86 (17/24) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( 37.848 -11.393 10.325) 40.852 2.910 ( 37.491 -14.270 15.012) 42.832 4.192 ( -14.868 16.490 -10.332) 24.490 4.262 ( -11.710 11.100 -17.045) 23.471 4.491 ( -15.250 16.530 -3.300) 22.731 4.580 ( -11.496 2.138 -20.061) 23.220 4.740 ( -1.326 14.510 3.119) 14.900 4.795 ( -6.295 -1.628 -13.818) 15.271 5.084 ( 18.527 -7.503 11.900) 23.263 5.099 ( 32.417 -9.184 9.195) 34.925 5.373 ( -7.010 -9.566 2.332) 12.086 5.468 ( -12.502 -11.241 3.131) 17.101 5.545 ( -11.760 -6.075 6.433) 14.717 5.638 ( -9.952 -1.690 20.104) 22.496 5.692 ( -4.861 -8.744 11.063) 14.915 5.761 ( -7.538 -13.780 7.882) 17.574 6.134 ( -9.015 3.041 -1.409) 9.618 6.238 ( 0.008 -1.697 -2.463) 2.991 6.440 ( -6.826 -0.023 -2.017) 7.118 6.591 ( 2.707 -2.186 0.667) 3.542 6.624 ( -5.862 -3.150 3.517) 7.526 6.692 ( 3.974 1.797 2.696) 5.127 6.729 ( -9.072 -0.480 8.333) 12.327 6.811 ( -4.530 -6.259 6.702) 10.228 6.933 ( 0.485 -6.255 0.459) 6.290 6.969 ( -4.811 0.971 -2.764) 5.633 7.386 ( 0.494 12.297 -15.339) 19.666 7.531 ( 6.050 9.048 -5.250) 12.084 7.666 ( -10.313 -2.846 -30.489) 32.312 7.745 ( -13.701 34.307 3.963) 37.154 8.143 ( 5.535 -2.657 -9.891) 11.642 8.458 ( 19.601 11.962 0.551) 22.970 8.737 ( 12.461 -6.397 1.662) 14.105 8.789 ( 16.133 -1.445 -7.684) 17.928 8.963 ( 11.786 -6.511 -4.004) 14.047 9.133 ( -1.255 -3.760 24.466) 24.785 9.226 ( 7.497 5.944 4.572) 10.604 9.330 ( -0.493 -5.973 -2.036) 6.330 9.475 ( 5.126 -1.053 -2.605) 5.846 9.577 ( -3.741 4.179 -4.290) 7.061 9.626 ( 2.864 -5.004 -4.120) 7.086 9.673 ( -3.197 4.370 -5.392) 7.641 9.780 ( 1.789 6.196 1.590) 6.643 9.803 ( -0.783 4.222 3.227) 5.372 9.865 ( -3.229 2.405 -8.602) 9.498 9.964 ( -0.870 -5.472 6.254) 8.355 10.054 ( 2.114 -3.397 3.483) 5.304 10.060 ( 5.032 3.856 -3.588) 7.284 10.080 ( 1.038 1.451 -0.307) 1.810 10.192 ( 5.099 -2.901 2.036) 6.210 10.232 ( 10.591 -1.658 -0.137) 10.721 10.298 ( -1.225 0.674 -0.122) 1.404 10.425 ( -2.697 -11.118 1.674) 11.562 10.433 ( -2.874 1.493 3.272) 4.604 10.513 ( -5.338 -1.191 3.572) 6.533 10.659 ( -11.365 3.392 3.831) 12.464 10.728 ( 1.222 -4.110 -2.128) 4.787 10.812 ( -5.194 -0.196 1.723) 5.476 10.836 ( 0.895 0.208 3.598) 3.714 10.922 ( -0.092 -4.009 5.904) 7.137 10.994 ( -3.929 -5.947 5.655) 9.098 11.045 ( -7.837 -3.533 4.603) 9.751 11.135 ( -11.305 -8.448 -2.325) 14.303 11.272 ( -6.025 -3.102 3.815) 7.776 11.315 ( 1.153 -3.917 6.001) 7.258 11.419 ( -9.134 -4.192 5.507) 11.459 11.481 ( -3.347 -2.552 1.514) 4.473 11.519 ( -5.840 -3.906 3.888) 8.029 11.676 ( -3.781 0.466 1.149) 3.979 11.716 ( -1.449 2.293 -2.159) 3.467 11.733 ( 2.646 2.940 -3.084) 5.015 11.795 ( -1.727 -1.310 -3.980) 4.532 11.979 ( 3.942 -0.511 0.419) 3.997 12.013 ( -5.468 1.540 -1.608) 5.904 12.068 ( -5.489 2.503 0.631) 6.065 12.110 ( -1.027 1.885 1.259) 2.488 12.281 ( -2.793 -2.563 -3.650) 5.263 12.304 ( -2.471 -1.813 -3.555) 4.693 12.355 ( -9.609 4.700 -4.669) 11.671 12.437 ( 9.833 1.343 3.556) 10.542 12.607 ( -5.933 5.000 0.621) 7.784 12.726 ( 1.525 0.487 1.509) 2.199 12.823 ( -1.773 -4.832 5.050) 7.210 12.862 ( 0.877 -2.364 -3.071) 3.974 12.967 ( -2.554 3.831 3.365) 5.703 13.128 ( -10.511 -2.183 -3.170) 11.193 13.169 ( -8.479 4.266 -1.628) 9.630 13.345 ( 5.339 2.601 -1.191) 6.057 13.481 ( 6.338 -2.840 -2.020) 7.233 13.583 ( 2.591 2.082 -1.474) 3.636 13.955 ( 13.717 3.622 -9.162) 16.888 14.187 ( 1.806 13.677 -4.607) 14.545 14.450 ( 7.831 -0.852 -0.846) 7.922 14.521 ( 2.497 -4.123 0.628) 4.861 14.584 ( -4.680 -1.332 4.215) 6.438 14.788 ( -4.978 0.075 -2.263) 5.469 14.976 ( 7.235 3.752 1.026) 8.214 15.032 ( 5.825 1.155 -5.869) 8.350 15.198 ( 8.403 2.698 -1.359) 8.930 15.267 ( 5.309 2.048 -2.666) 6.284 15.479 ( 6.227 -1.826 2.273) 6.876 15.603 ( -7.131 -1.407 2.272) 7.615 15.696 ( -3.960 1.193 0.054) 4.136 15.761 ( -3.651 0.806 -3.016) 4.804 16.891 ( -4.149 -1.419 4.750) 6.465 17.029 ( -12.249 -5.253 -0.825) 13.354 17.214 ( -9.888 -6.253 9.388) 15.000 17.709 ( 8.009 2.830 -3.029) 9.018 17.950 ( 9.450 -2.204 3.892) 10.455 18.197 ( -2.231 -0.321 -1.018) 2.473 18.322 ( -4.606 -2.368 -0.015) 5.179 18.473 ( -2.413 -2.772 5.709) 6.789 18.624 ( -6.328 -2.649 -1.273) 6.977 18.697 ( -5.935 -0.744 3.235) 6.800 19.236 ( 14.559 4.514 -2.100) 15.386 19.364 ( 6.137 3.437 -7.710) 10.436 19.501 ( 0.938 1.217 2.448) 2.890 20.066 ( 14.022 -4.203 -4.092) 15.200 20.161 ( 11.582 4.565 2.853) 12.772 20.645 ( -8.825 6.523 -6.972) 13.001 ======================= Grid point 87 (18/24) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.998 ( 35.433 0.000 21.052) 41.215 3.099 ( 30.594 0.000 23.324) 38.471 3.896 ( -13.601 0.000 -26.300) 29.609 3.946 ( -22.820 0.000 -34.601) 41.449 4.459 ( -4.088 -0.000 -3.563) 5.423 4.562 ( -2.296 0.000 -6.134) 6.550 4.946 ( -4.615 -0.000 11.385) 12.284 5.054 ( -7.016 -0.000 7.226) 10.071 5.096 ( -9.861 -0.000 4.926) 11.023 5.219 ( 47.182 0.000 16.176) 49.878 5.291 ( -4.081 -0.000 4.070) 5.764 5.326 ( -9.430 -0.000 1.011) 9.485 5.620 ( -9.146 -0.000 6.970) 11.499 5.664 ( -1.880 0.000 -2.024) 2.762 5.721 ( -1.322 -0.000 9.523) 9.614 5.849 ( -6.940 -0.000 -1.881) 7.190 6.214 ( 1.435 -0.000 13.631) 13.707 6.264 ( -17.108 -0.000 7.344) 18.618 6.425 ( 1.637 0.000 -1.091) 1.967 6.565 ( 8.280 0.000 -0.342) 8.287 6.708 ( -3.648 -0.000 1.206) 3.843 6.710 ( -0.919 0.000 -5.454) 5.531 6.766 ( 2.954 0.000 -14.074) 14.381 6.828 ( -9.984 -0.000 -0.087) 9.985 6.905 ( -14.421 -0.000 -9.556) 17.300 7.038 ( -8.116 -0.000 3.621) 8.887 7.076 ( -21.156 -0.000 21.618) 30.248 7.296 ( 2.390 0.000 -17.160) 17.325 7.502 ( 8.556 0.000 -11.850) 14.616 7.953 ( 12.721 0.000 -8.567) 15.337 8.345 ( -3.416 0.000 -7.086) 7.866 8.445 ( -8.302 -0.000 10.280) 13.214 8.641 ( 20.909 0.000 -12.537) 24.380 8.667 ( 7.237 0.000 -2.468) 7.646 8.761 ( 23.064 0.000 2.856) 23.240 9.213 ( -0.700 0.000 -10.514) 10.537 9.361 ( 0.176 0.000 -7.116) 7.118 9.365 ( 12.327 0.000 -0.871) 12.358 9.426 ( 2.539 0.000 0.851) 2.677 9.491 ( -4.206 -0.000 4.334) 6.040 9.572 ( 3.705 0.000 -1.689) 4.071 9.639 ( -3.964 -0.000 -2.515) 4.695 9.824 ( 1.382 0.000 1.216) 1.841 9.870 ( 1.312 0.000 -2.565) 2.881 9.907 ( -4.583 -0.000 1.070) 4.706 9.916 ( -2.299 -0.000 0.800) 2.434 10.087 ( -3.470 -0.000 0.261) 3.480 10.116 ( -1.005 -0.000 2.073) 2.304 10.118 ( 5.413 0.000 5.199) 7.505 10.149 ( 12.084 0.000 2.771) 12.397 10.241 ( -0.998 -0.000 1.180) 1.546 10.328 ( 4.473 0.000 3.205) 5.503 10.385 ( 1.650 0.000 1.399) 2.163 10.409 ( -0.509 -0.000 5.602) 5.625 10.598 ( -6.100 -0.000 4.427) 7.537 10.679 ( -5.614 -0.000 2.871) 6.305 10.719 ( -14.579 -0.000 -2.427) 14.779 10.772 ( -2.929 -0.000 3.155) 4.305 10.874 ( 3.732 0.000 -0.079) 3.733 10.983 ( -9.104 -0.000 5.032) 10.402 11.051 ( -6.862 -0.000 4.112) 7.999 11.085 ( 4.745 -0.000 6.264) 7.858 11.145 ( -5.269 -0.000 9.756) 11.088 11.342 ( -7.627 -0.000 -2.562) 8.046 11.415 ( -2.897 -0.000 16.805) 17.052 11.439 ( -2.119 -0.000 0.442) 2.164 11.578 ( -9.840 -0.000 4.172) 10.688 11.587 ( 0.583 -0.000 13.980) 13.992 11.646 ( 13.432 0.000 -9.609) 16.515 11.670 ( -5.205 -0.000 -1.700) 5.476 11.689 ( -1.915 0.000 -3.728) 4.191 11.712 ( -4.557 -0.000 -3.260) 5.603 11.980 ( -2.140 0.000 -5.147) 5.574 12.006 ( -3.309 -0.000 3.288) 4.665 12.095 ( -4.762 -0.000 1.169) 4.903 12.116 ( -2.074 -0.000 -2.043) 2.911 12.223 ( -1.582 -0.000 1.409) 2.119 12.311 ( -1.297 -0.000 2.537) 2.850 12.314 ( -4.370 -0.000 -2.606) 5.088 12.472 ( 8.053 0.000 -3.646) 8.840 12.636 ( -4.653 -0.000 -0.997) 4.759 12.715 ( 3.556 0.000 -4.336) 5.607 12.750 ( -6.292 -0.000 0.169) 6.294 12.912 ( 4.836 0.000 3.908) 6.218 13.067 ( -10.005 -0.000 -1.536) 10.122 13.085 ( -1.431 -0.000 6.769) 6.919 13.144 ( -12.998 -0.000 -2.597) 13.254 13.393 ( 5.287 0.000 0.225) 5.292 13.399 ( 4.510 0.000 -4.515) 6.382 13.559 ( 6.194 0.000 -1.832) 6.459 13.849 ( 11.322 0.000 -8.336) 14.060 14.174 ( 3.487 0.000 -12.950) 13.411 14.431 ( 6.539 0.000 -0.445) 6.554 14.510 ( -2.748 -0.000 3.637) 4.558 14.612 ( -0.985 -0.000 0.209) 1.007 14.790 ( -3.321 -0.000 3.327) 4.701 14.931 ( 6.311 0.000 -8.466) 10.559 15.032 ( 2.674 0.000 2.202) 3.464 15.153 ( 6.626 0.000 -5.913) 8.881 15.237 ( 5.715 0.000 -3.761) 6.842 15.518 ( 5.798 0.000 4.381) 7.267 15.637 ( -6.384 -0.000 3.203) 7.143 15.670 ( -5.123 -0.000 -4.563) 6.861 15.740 ( -0.951 -0.000 -0.264) 0.987 16.971 ( -0.929 -0.000 6.438) 6.505 16.994 ( -11.270 -0.000 2.129) 11.470 17.328 ( -10.760 -0.000 10.423) 14.981 17.684 ( 7.123 0.000 -3.626) 7.993 17.993 ( 9.076 0.000 4.063) 9.944 18.110 ( -2.313 0.000 -6.226) 6.642 18.356 ( -3.150 -0.000 5.259) 6.131 18.569 ( -4.543 -0.000 9.164) 10.228 18.589 ( -4.029 -0.000 -1.093) 4.174 18.750 ( -5.997 -0.000 3.814) 7.107 19.228 ( 13.790 0.000 -3.846) 14.316 19.253 ( 5.578 0.000 -10.491) 11.882 19.532 ( -3.224 -0.000 1.434) 3.528 19.936 ( 13.942 0.000 -7.545) 15.853 20.275 ( 12.453 0.000 6.682) 14.133 20.553 ( -9.480 0.000 -11.527) 14.924 ======================= Grid point 92 (19/24) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 6.811 10.220 4.688) 13.145 3.499 ( 8.842 5.667 6.269) 12.231 3.746 ( 6.405 6.374 0.029) 9.036 3.863 ( 9.223 8.267 7.134) 14.293 4.212 ( -1.783 -2.540 -17.855) 18.123 4.489 ( -10.307 -6.840 -28.960) 31.492 4.600 ( 5.334 2.568 -1.678) 6.153 4.743 ( -2.016 -0.588 -15.408) 15.551 5.136 ( -7.826 -10.157 12.028) 17.580 5.334 ( -8.290 -3.418 8.776) 12.547 5.411 ( -8.537 -8.228 8.160) 14.393 5.510 ( -8.327 -8.100 8.189) 14.213 5.567 ( -7.594 -4.974 15.821) 18.240 5.660 ( -8.223 -11.813 11.693) 18.544 5.730 ( -2.864 -11.314 7.842) 14.061 6.040 ( -7.376 -6.068 4.385) 10.510 6.188 ( -8.715 -0.141 -2.197) 8.988 6.222 ( -2.273 1.122 -0.291) 2.552 6.387 ( 9.324 17.041 8.403) 21.165 6.536 ( 6.482 -8.699 9.177) 14.209 6.621 ( -8.670 -10.027 5.602) 14.390 6.675 ( -3.794 -12.288 4.570) 13.649 6.725 ( 5.775 -2.317 0.891) 6.286 6.794 ( 4.568 4.946 -1.982) 7.018 6.871 ( 2.554 8.903 -3.461) 9.887 6.902 ( -5.874 2.391 -2.237) 6.725 7.173 ( 0.550 15.791 -8.393) 17.892 7.321 ( 16.603 4.111 -2.417) 17.274 7.549 ( 5.716 6.906 -8.311) 12.225 7.669 ( -9.277 -11.272 -39.123) 41.758 8.178 ( 8.585 11.266 0.345) 14.168 8.613 ( 12.139 4.812 5.270) 14.081 8.793 ( -2.667 6.018 -1.269) 6.704 8.979 ( 13.851 8.456 6.016) 17.308 9.055 ( 4.589 16.687 -2.027) 17.425 9.181 ( 10.146 1.497 4.212) 11.087 9.307 ( 12.847 2.253 -7.671) 15.132 9.422 ( -8.300 -0.428 -1.731) 8.489 9.436 ( 3.890 3.427 -7.220) 8.888 9.530 ( -7.837 -4.205 3.682) 9.626 9.590 ( 4.434 0.335 1.886) 4.830 9.682 ( -1.967 6.927 1.812) 7.425 9.735 ( 3.055 -1.261 -7.600) 8.287 9.773 ( -1.889 -4.808 -2.386) 5.690 9.833 ( -2.725 -1.147 -4.683) 5.538 10.008 ( -1.236 -0.125 6.102) 6.227 10.036 ( 0.900 1.440 0.447) 1.756 10.078 ( -1.746 -3.924 0.944) 4.397 10.191 ( 3.435 -2.955 3.317) 5.616 10.234 ( -3.425 3.710 2.980) 5.863 10.302 ( 1.339 3.484 -0.701) 3.798 10.345 ( 0.389 -11.964 -0.459) 11.979 10.357 ( -6.607 -0.313 0.168) 6.617 10.434 ( -4.773 -4.202 9.012) 11.030 10.508 ( -12.447 -8.008 4.288) 15.409 10.550 ( -4.662 -4.653 2.889) 7.192 10.653 ( -5.415 -10.493 0.368) 11.814 10.728 ( 1.582 3.258 5.915) 6.935 10.906 ( 1.096 0.149 0.057) 1.108 10.963 ( -1.548 -3.213 0.698) 3.634 10.983 ( -6.096 -2.949 10.797) 12.745 11.102 ( -6.381 -2.765 1.168) 7.052 11.137 ( -3.147 -2.887 2.206) 4.807 11.182 ( -2.875 -5.612 -3.033) 6.997 11.305 ( -10.818 -12.682 -1.104) 16.705 11.424 ( -7.324 -5.141 -2.513) 9.294 11.486 ( 0.708 0.199 4.779) 4.835 11.548 ( -6.722 -6.870 2.306) 9.884 11.636 ( -0.162 -1.363 1.148) 1.789 11.662 ( -1.917 -1.908 1.487) 3.087 11.690 ( -2.817 -2.087 3.015) 4.625 11.820 ( 6.103 10.471 -2.516) 12.378 11.913 ( -0.516 -3.210 1.559) 3.606 12.009 ( -3.447 -6.970 -1.793) 7.979 12.056 ( 3.536 6.407 1.934) 7.570 12.081 ( -2.084 -4.355 5.667) 7.445 12.178 ( -3.413 -2.707 -2.724) 5.138 12.266 ( -2.976 -1.274 -3.991) 5.139 12.358 ( -1.977 6.967 0.553) 7.263 12.440 ( 4.077 -4.502 -6.308) 8.757 12.622 ( 4.113 1.889 2.054) 4.970 12.765 ( 3.880 2.766 7.167) 8.606 12.844 ( -0.959 5.080 5.373) 7.456 12.915 ( 1.622 -5.169 -1.594) 5.647 12.965 ( 0.849 -7.896 0.645) 7.968 12.975 ( -4.234 3.138 -5.634) 7.715 13.036 ( -7.583 -3.703 -3.968) 9.326 13.406 ( 4.663 2.828 -1.432) 5.638 13.467 ( -0.076 2.603 -2.556) 3.649 13.660 ( 5.688 4.924 2.161) 7.828 14.008 ( 6.643 14.243 -4.992) 16.490 14.107 ( 11.115 2.969 -12.743) 17.168 14.508 ( 2.671 3.314 -0.427) 4.278 14.554 ( 2.324 2.887 3.462) 5.071 14.618 ( -0.243 -0.924 2.197) 2.396 14.714 ( -5.367 -4.669 -1.404) 7.251 15.012 ( 7.966 6.339 -2.135) 10.402 15.058 ( 3.293 5.098 -5.139) 7.952 15.246 ( 6.391 5.703 -0.679) 8.593 15.289 ( 3.938 4.386 -3.348) 6.779 15.559 ( -4.847 -4.842 2.341) 7.240 15.588 ( -0.361 -0.271 0.398) 0.602 15.624 ( 1.495 -0.112 2.442) 2.866 15.709 ( -2.434 -1.055 -2.635) 3.739 16.886 ( -4.752 -7.630 5.305) 10.437 16.941 ( -9.233 -5.764 1.937) 11.056 17.207 ( -10.068 -10.774 6.737) 16.212 17.746 ( 5.553 5.583 -3.859) 8.769 18.066 ( 1.876 0.473 0.592) 2.023 18.163 ( 0.086 1.293 6.541) 6.668 18.291 ( -5.598 -4.886 -1.002) 7.497 18.513 ( -2.243 -5.825 2.325) 6.661 18.534 ( -6.807 -3.075 1.799) 7.683 18.682 ( -3.747 -4.245 1.392) 5.831 19.327 ( 10.585 7.864 -3.631) 13.678 19.366 ( 6.138 9.501 -5.825) 12.723 19.515 ( 1.632 0.457 -0.021) 1.695 20.163 ( 9.064 11.683 4.329) 15.408 20.370 ( 6.787 -3.313 -6.834) 10.185 20.408 ( -2.147 5.726 -5.266) 8.071 ======================= Grid point 137 (20/24) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 43.266 0.000 0.000) 43.266 2.672 ( 43.010 0.000 0.000) 43.010 4.530 ( -16.330 -0.000 -0.000) 16.330 4.559 ( -9.868 -0.000 -0.000) 9.868 4.650 ( -15.908 -0.000 -0.000) 15.908 4.717 ( -4.572 -0.000 -0.000) 4.572 4.736 ( -6.340 -0.000 -0.000) 6.340 4.818 ( -13.125 -0.000 -0.000) 13.125 4.954 ( 76.727 0.000 0.000) 76.727 5.013 ( -12.034 -0.000 -0.000) 12.034 5.257 ( -12.835 -0.000 -0.000) 12.835 5.365 ( -8.224 -0.000 -0.000) 8.224 5.377 ( -14.030 -0.000 -0.000) 14.030 5.447 ( -18.217 -0.000 -0.000) 18.217 5.567 ( -13.147 -0.000 -0.000) 13.147 5.587 ( -8.330 -0.000 -0.000) 8.330 6.238 ( 2.738 0.000 0.000) 2.738 6.258 ( -19.753 -0.000 -0.000) 19.753 6.441 ( -14.598 -0.000 -0.000) 14.598 6.490 ( -22.814 -0.000 -0.000) 22.814 6.555 ( -14.989 -0.000 -0.000) 14.989 6.572 ( 0.430 0.000 0.000) 0.430 6.702 ( 4.515 0.000 0.000) 4.515 6.776 ( 9.853 0.000 0.000) 9.853 6.835 ( 25.816 0.000 0.000) 25.816 7.082 ( 2.832 0.000 0.000) 2.832 7.600 ( 9.027 0.000 0.000) 9.027 7.669 ( 4.248 0.000 0.000) 4.248 7.856 ( 8.123 0.000 0.000) 8.123 8.256 ( -2.501 -0.000 -0.000) 2.501 8.294 ( -10.504 -0.000 -0.000) 10.504 8.401 ( -13.310 -0.000 -0.000) 13.310 8.643 ( 13.196 0.000 0.000) 13.196 8.649 ( -9.444 -0.000 -0.000) 9.444 8.815 ( 21.690 0.000 0.000) 21.690 9.071 ( 17.629 0.000 0.000) 17.629 9.078 ( 18.026 0.000 0.000) 18.026 9.375 ( -1.475 -0.000 -0.000) 1.475 9.458 ( 6.750 0.000 0.000) 6.750 9.594 ( 1.861 0.000 0.000) 1.861 9.644 ( -0.757 -0.000 -0.000) 0.757 9.776 ( -3.630 -0.000 -0.000) 3.630 9.785 ( -0.369 -0.000 -0.000) 0.369 9.847 ( -3.281 -0.000 -0.000) 3.281 9.919 ( 7.070 0.000 0.000) 7.070 9.923 ( -9.830 -0.000 -0.000) 9.830 9.977 ( -2.820 -0.000 -0.000) 2.820 10.096 ( 10.002 0.000 0.000) 10.002 10.180 ( 4.933 0.000 0.000) 4.933 10.199 ( 1.256 0.000 0.000) 1.256 10.233 ( -8.289 -0.000 -0.000) 8.289 10.249 ( 11.401 0.000 0.000) 11.401 10.332 ( -0.105 -0.000 -0.000) 0.105 10.442 ( -4.408 -0.000 -0.000) 4.408 10.613 ( -2.686 -0.000 -0.000) 2.686 10.629 ( 11.784 0.000 0.000) 11.784 10.655 ( -10.103 -0.000 -0.000) 10.103 10.729 ( 2.075 0.000 0.000) 2.075 10.834 ( -13.164 -0.000 -0.000) 13.164 10.841 ( 2.372 0.000 0.000) 2.372 10.976 ( -13.243 -0.000 -0.000) 13.243 10.981 ( -0.463 -0.000 -0.000) 0.463 11.053 ( -6.934 -0.000 -0.000) 6.934 11.088 ( 6.244 0.000 0.000) 6.244 11.277 ( -20.395 -0.000 -0.000) 20.395 11.349 ( -7.045 -0.000 -0.000) 7.045 11.406 ( 3.889 0.000 0.000) 3.889 11.463 ( -14.890 -0.000 -0.000) 14.890 11.661 ( -4.004 -0.000 -0.000) 4.004 11.785 ( -4.862 -0.000 -0.000) 4.862 11.786 ( 12.749 0.000 0.000) 12.749 11.794 ( -10.386 -0.000 -0.000) 10.386 11.989 ( -9.205 -0.000 -0.000) 9.205 11.998 ( -8.692 -0.000 -0.000) 8.692 12.070 ( 19.123 0.000 0.000) 19.123 12.223 ( 9.937 0.000 0.000) 9.937 12.235 ( -21.400 -0.000 -0.000) 21.400 12.320 ( -4.589 -0.000 -0.000) 4.589 12.406 ( 15.408 0.000 0.000) 15.408 12.469 ( -16.760 -0.000 -0.000) 16.760 12.657 ( -7.213 -0.000 -0.000) 7.213 12.709 ( -3.829 -0.000 -0.000) 3.829 12.728 ( 0.801 0.000 0.000) 0.801 12.863 ( 1.585 0.000 0.000) 1.585 12.967 ( -2.917 -0.000 -0.000) 2.917 13.135 ( -9.371 -0.000 -0.000) 9.371 13.230 ( -4.482 -0.000 -0.000) 4.482 13.393 ( 2.376 0.000 0.000) 2.376 13.437 ( 9.940 0.000 0.000) 9.940 13.621 ( -1.189 -0.000 -0.000) 1.189 14.055 ( 13.857 0.000 0.000) 13.857 14.378 ( 6.555 0.000 0.000) 6.555 14.417 ( -2.078 -0.000 -0.000) 2.078 14.448 ( 11.837 0.000 0.000) 11.837 14.548 ( -7.126 -0.000 -0.000) 7.126 14.810 ( -6.205 -0.000 -0.000) 6.205 14.996 ( 11.325 0.000 0.000) 11.325 15.088 ( 7.021 0.000 0.000) 7.021 15.233 ( 9.426 0.000 0.000) 9.426 15.305 ( 6.020 0.000 0.000) 6.020 15.450 ( 6.253 0.000 0.000) 6.253 15.574 ( -8.361 -0.000 -0.000) 8.361 15.704 ( -4.328 -0.000 -0.000) 4.328 15.794 ( -4.084 -0.000 -0.000) 4.084 16.860 ( -4.201 -0.000 -0.000) 4.201 17.018 ( -10.781 -0.000 -0.000) 10.781 17.040 ( -15.560 -0.000 -0.000) 15.560 17.755 ( 9.006 0.000 0.000) 9.006 17.902 ( 10.847 0.000 0.000) 10.847 18.218 ( -3.694 -0.000 -0.000) 3.694 18.313 ( -5.838 -0.000 -0.000) 5.838 18.392 ( -0.835 -0.000 -0.000) 0.835 18.625 ( -0.977 -0.000 -0.000) 0.977 18.650 ( -12.426 -0.000 -0.000) 12.426 19.284 ( 16.143 0.000 0.000) 16.143 19.448 ( 3.510 0.000 0.000) 3.510 19.502 ( 5.901 0.000 0.000) 5.901 20.062 ( 14.922 0.000 0.000) 14.922 20.174 ( 11.542 0.000 0.000) 11.542 20.750 ( -8.926 -0.000 -0.000) 8.926 ======================= Grid point 144 (21/24) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.344 ( 36.840 -9.280 0.000) 37.990 3.344 ( 37.195 -8.007 0.000) 38.047 4.052 ( -12.306 24.388 -0.000) 27.316 4.154 ( -15.136 27.514 -0.000) 31.403 4.395 ( -8.388 1.509 -0.000) 8.522 4.636 ( 0.113 5.145 -0.000) 5.146 4.655 ( -11.017 -8.342 -0.000) 13.819 4.861 ( -5.296 -9.874 0.000) 11.205 4.889 ( -6.657 -2.244 -0.000) 7.025 5.162 ( -10.831 -2.787 -0.000) 11.184 5.196 ( -12.601 -3.523 -0.000) 13.085 5.275 ( -12.658 -13.154 0.000) 18.255 5.327 ( -6.731 -10.858 0.000) 12.775 5.472 ( -9.906 -12.432 0.000) 15.896 5.472 ( -11.067 -4.052 -0.000) 11.785 5.969 ( -10.965 2.739 -0.000) 11.302 6.073 ( 41.266 -12.771 0.000) 43.197 6.104 ( -15.587 -8.081 -0.000) 17.557 6.265 ( -18.239 -4.267 -0.000) 18.732 6.347 ( -18.644 -17.591 -0.000) 25.633 6.360 ( 2.951 -10.901 0.000) 11.294 6.738 ( 15.436 6.841 0.000) 16.884 6.820 ( 12.863 7.354 0.000) 14.817 6.908 ( 15.937 11.463 0.000) 19.631 7.065 ( 2.692 7.906 -0.000) 8.351 7.165 ( 13.002 11.907 0.000) 17.630 7.526 ( -0.467 33.994 -0.000) 33.997 7.537 ( 1.780 19.148 -0.000) 19.230 7.687 ( 5.934 3.584 0.000) 6.933 8.045 ( 2.121 -10.070 0.000) 10.291 8.241 ( -6.874 -3.921 -0.000) 7.914 8.457 ( 0.983 13.344 -0.000) 13.380 8.782 ( -2.370 -27.375 0.000) 27.478 8.802 ( 6.330 -1.026 0.000) 6.413 9.143 ( 13.446 -3.290 0.000) 13.842 9.284 ( 16.106 10.541 0.000) 19.249 9.307 ( 10.386 -3.875 0.000) 11.085 9.341 ( -1.121 -2.265 0.000) 2.527 9.531 ( 0.288 7.722 -0.000) 7.727 9.588 ( 8.316 1.048 0.000) 8.382 9.693 ( -0.852 -4.593 0.000) 4.672 9.695 ( -4.881 6.024 -0.000) 7.753 9.764 ( -6.180 4.042 -0.000) 7.385 9.790 ( -1.998 -8.899 0.000) 9.120 9.835 ( 0.381 -3.241 0.000) 3.263 9.910 ( -1.572 1.536 -0.000) 2.198 10.034 ( -0.084 -5.024 0.000) 5.025 10.119 ( 0.478 5.739 -0.000) 5.759 10.130 ( -4.452 7.246 -0.000) 8.505 10.202 ( -9.018 -10.444 0.000) 13.798 10.236 ( -1.863 2.964 -0.000) 3.501 10.286 ( -4.804 1.471 -0.000) 5.024 10.326 ( 7.775 -3.994 0.000) 8.741 10.435 ( -5.898 2.117 -0.000) 6.267 10.451 ( -9.915 4.926 -0.000) 11.071 10.476 ( 1.385 -3.834 0.000) 4.077 10.636 ( -9.898 6.232 -0.000) 11.696 10.717 ( -4.020 -8.498 0.000) 9.401 10.754 ( 2.974 4.767 -0.000) 5.619 10.892 ( 0.662 -4.151 0.000) 4.203 10.905 ( -1.951 -4.043 0.000) 4.490 10.965 ( 0.098 -11.256 0.000) 11.256 11.141 ( -8.868 -10.131 0.000) 13.464 11.148 ( 1.855 -1.569 0.000) 2.430 11.148 ( -14.066 1.923 -0.000) 14.197 11.312 ( 1.743 -14.158 0.000) 14.265 11.381 ( -8.186 -7.822 -0.000) 11.322 11.450 ( -1.992 -2.442 0.000) 3.152 11.598 ( -3.601 0.697 -0.000) 3.668 11.649 ( -6.382 1.294 -0.000) 6.511 11.682 ( -4.257 3.301 -0.000) 5.387 11.858 ( -9.923 -1.372 -0.000) 10.017 11.907 ( -7.173 -6.299 -0.000) 9.546 11.952 ( -0.479 3.974 -0.000) 4.002 11.957 ( -1.702 -5.352 0.000) 5.616 12.170 ( -6.659 8.187 -0.000) 10.553 12.220 ( -3.763 1.623 -0.000) 4.098 12.281 ( 6.212 3.035 0.000) 6.914 12.428 ( 6.631 -5.341 0.000) 8.514 12.514 ( -2.749 6.888 -0.000) 7.417 12.582 ( 8.290 1.373 0.000) 8.403 12.688 ( -1.037 -1.416 0.000) 1.755 12.795 ( -1.132 -8.159 0.000) 8.238 12.901 ( 0.337 4.444 -0.000) 4.457 12.912 ( 3.129 -1.402 0.000) 3.428 13.038 ( -6.018 -0.990 -0.000) 6.099 13.134 ( 0.094 7.659 -0.000) 7.660 13.429 ( 4.941 0.589 0.000) 4.976 13.550 ( -3.369 3.504 -0.000) 4.861 13.643 ( 9.680 -2.774 0.000) 10.069 14.243 ( 1.760 12.732 -0.000) 12.853 14.270 ( 16.060 2.449 0.000) 16.245 14.442 ( -6.645 -1.300 -0.000) 6.771 14.573 ( 3.737 -6.571 0.000) 7.559 14.626 ( 12.793 3.896 0.000) 13.373 14.702 ( -7.304 2.133 -0.000) 7.609 15.118 ( 9.714 4.814 0.000) 10.841 15.169 ( 6.129 3.441 0.000) 7.029 15.331 ( 7.670 4.281 0.000) 8.783 15.370 ( 5.702 2.998 0.000) 6.442 15.476 ( -7.000 -3.073 -0.000) 7.645 15.545 ( 4.820 -2.558 0.000) 5.456 15.631 ( -4.073 1.558 -0.000) 4.361 15.725 ( -4.513 0.010 -0.000) 4.513 16.761 ( -7.489 -2.386 -0.000) 7.860 16.859 ( -12.688 -4.473 -0.000) 13.453 16.958 ( -12.182 -12.149 -0.000) 17.205 17.848 ( 7.247 3.871 0.000) 8.216 18.042 ( 6.658 -1.674 0.000) 6.865 18.153 ( -3.049 2.168 -0.000) 3.741 18.244 ( -5.979 -2.824 -0.000) 6.613 18.412 ( -0.960 -4.291 0.000) 4.397 18.500 ( -8.664 -0.798 -0.000) 8.701 18.592 ( -6.558 -4.492 -0.000) 7.950 19.452 ( 12.050 5.316 0.000) 13.170 19.532 ( 7.086 1.194 0.000) 7.185 19.541 ( 5.809 6.551 -0.000) 8.756 20.268 ( 10.330 5.736 0.000) 11.816 20.324 ( 11.841 -4.120 0.000) 12.537 20.575 ( -7.811 6.418 -0.000) 10.109 ======================= Grid point 145 (22/24) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.336 ( 38.393 0.000 7.283) 39.078 3.347 ( 35.533 0.000 9.415) 36.760 4.098 ( -16.818 0.000 -23.097) 28.571 4.117 ( -10.597 0.000 -26.641) 28.671 4.413 ( -10.335 -0.000 -2.811) 10.711 4.633 ( 0.349 0.000 -5.757) 5.768 4.654 ( -9.544 -0.000 6.139) 11.348 4.819 ( -4.572 -0.000 11.711) 12.572 4.905 ( -7.182 -0.000 3.380) 7.937 5.118 ( -8.791 -0.000 5.523) 10.382 5.159 ( -8.680 -0.000 2.083) 8.927 5.356 ( -13.516 -0.000 7.032) 15.236 5.371 ( -10.181 -0.000 13.418) 16.843 5.453 ( -10.363 -0.000 2.779) 10.729 5.479 ( -15.345 -0.000 17.565) 23.324 5.914 ( 3.111 0.000 1.207) 3.337 6.130 ( -8.312 -0.000 3.716) 9.105 6.132 ( 11.807 0.000 7.603) 14.043 6.189 ( 12.535 0.000 7.584) 14.651 6.340 ( -22.516 -0.000 11.663) 25.358 6.377 ( -13.085 -0.000 14.555) 19.572 6.705 ( 14.486 0.000 -7.675) 16.394 6.888 ( 13.753 0.000 -0.266) 13.755 6.955 ( 14.621 0.000 -6.321) 15.929 7.032 ( 3.465 0.000 -10.754) 11.298 7.195 ( 21.359 0.000 -8.042) 22.823 7.370 ( -7.874 0.000 -43.873) 44.573 7.581 ( 4.168 0.000 -13.705) 14.325 7.714 ( 4.014 0.000 -4.170) 5.789 8.195 ( -8.771 -0.000 -0.897) 8.817 8.232 ( -5.398 -0.000 4.345) 6.929 8.271 ( 11.750 0.000 0.434) 11.758 8.811 ( -1.741 -0.000 9.983) 10.133 8.836 ( 6.410 0.000 5.445) 8.410 9.190 ( 9.776 -0.000 15.642) 18.446 9.209 ( 18.742 0.000 -7.878) 20.330 9.316 ( -1.369 0.000 -4.587) 4.787 9.421 ( 7.310 0.000 4.921) 8.812 9.584 ( -0.600 0.000 -6.552) 6.580 9.596 ( 7.153 0.000 -3.939) 8.166 9.625 ( 3.351 0.000 0.300) 3.364 9.627 ( -2.942 0.000 -4.128) 5.069 9.761 ( -7.911 -0.000 -2.121) 8.191 9.774 ( 0.669 -0.000 2.368) 2.461 9.850 ( -3.461 -0.000 4.159) 5.411 9.928 ( 0.615 -0.000 0.661) 0.903 10.011 ( 0.519 -0.000 3.814) 3.849 10.040 ( -8.185 -0.000 -3.412) 8.868 10.187 ( 1.167 0.000 -3.248) 3.451 10.242 ( -1.668 -0.000 6.055) 6.281 10.259 ( -0.838 -0.000 2.737) 2.863 10.288 ( -1.637 0.000 -4.965) 5.228 10.320 ( -4.307 -0.000 0.116) 4.308 10.386 ( 2.608 -0.000 4.069) 4.833 10.467 ( -18.871 -0.000 -3.954) 19.281 10.539 ( -2.775 0.000 -2.975) 4.068 10.644 ( -6.181 -0.000 -5.361) 8.182 10.696 ( 2.554 -0.000 4.678) 5.330 10.762 ( -3.526 -0.000 1.034) 3.674 10.882 ( 0.296 -0.000 2.344) 2.363 10.929 ( -3.665 -0.000 13.145) 13.646 10.953 ( -3.621 -0.000 1.008) 3.758 11.014 ( 3.948 -0.000 6.059) 7.232 11.168 ( -9.301 -0.000 4.926) 10.525 11.253 ( -4.386 -0.000 -2.440) 5.019 11.310 ( -7.610 -0.000 10.589) 13.040 11.321 ( -1.014 -0.000 12.860) 12.900 11.452 ( -2.371 -0.000 2.443) 3.404 11.624 ( -2.985 -0.000 1.718) 3.444 11.661 ( -7.121 -0.000 -1.828) 7.352 11.678 ( -5.807 -0.000 -3.220) 6.640 11.838 ( -8.256 -0.000 0.907) 8.306 11.914 ( -0.187 -0.000 2.925) 2.931 11.935 ( 0.060 -0.000 3.782) 3.782 11.989 ( -12.365 -0.000 2.191) 12.558 12.174 ( -8.632 -0.000 -7.778) 11.619 12.202 ( 1.039 0.000 -3.620) 3.766 12.305 ( 5.777 0.000 -5.623) 8.062 12.339 ( 9.913 0.000 1.924) 10.098 12.578 ( -4.424 -0.000 -1.043) 4.545 12.598 ( 4.828 0.000 0.656) 4.872 12.713 ( -1.887 -0.000 -0.980) 2.127 12.750 ( 1.655 -0.000 6.842) 7.039 12.903 ( 2.291 0.000 0.754) 2.412 12.968 ( -1.478 -0.000 3.986) 4.251 13.008 ( -4.409 -0.000 -2.660) 5.149 13.119 ( 0.801 0.000 -9.069) 9.104 13.454 ( 4.378 0.000 1.324) 4.574 13.508 ( 0.077 0.000 -5.127) 5.128 13.659 ( 7.212 0.000 2.299) 7.569 14.173 ( 11.146 0.000 -10.451) 15.280 14.402 ( 5.414 0.000 -9.148) 10.630 14.404 ( -3.261 -0.000 3.251) 4.605 14.536 ( -0.098 -0.000 8.520) 8.521 14.625 ( 13.123 0.000 -4.111) 13.752 14.714 ( -5.813 -0.000 -1.565) 6.021 15.138 ( 8.983 0.000 -2.190) 9.246 15.145 ( 7.167 0.000 -6.282) 9.530 15.331 ( 7.123 0.000 -3.887) 8.115 15.374 ( 6.085 0.000 -3.263) 6.905 15.478 ( -7.020 -0.000 3.166) 7.701 15.544 ( 3.664 0.000 2.523) 4.449 15.645 ( -3.752 -0.000 -0.654) 3.808 15.711 ( -3.878 -0.000 -0.847) 3.969 16.795 ( -11.460 -0.000 1.208) 11.524 16.811 ( -7.238 -0.000 6.028) 9.420 16.973 ( -13.766 -0.000 11.832) 18.153 17.847 ( 7.320 0.000 -3.871) 8.280 18.053 ( 6.118 0.000 2.814) 6.734 18.149 ( -2.814 0.000 -3.332) 4.361 18.235 ( -5.098 -0.000 2.593) 5.720 18.419 ( -1.582 -0.000 5.112) 5.351 18.489 ( -7.808 -0.000 -0.062) 7.809 18.598 ( -7.284 -0.000 4.698) 8.668 19.472 ( 11.988 0.000 -3.000) 12.358 19.489 ( 8.059 0.000 -6.806) 10.548 19.569 ( 4.386 0.000 -2.973) 5.299 20.233 ( 12.865 0.000 -5.116) 13.845 20.362 ( 9.996 0.000 4.231) 10.855 20.568 ( -8.107 -0.000 -7.365) 10.953 ======================= Grid point 152 (23/24) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.767 ( 10.620 10.620 -10.620) 18.394 3.815 ( 1.456 -3.059 -19.514) 19.806 3.815 ( 10.485 14.999 7.574) 19.806 4.108 ( -1.363 -4.891 -12.751) 13.725 4.108 ( 5.694 9.223 8.420) 13.725 4.432 ( 6.594 6.594 -6.594) 11.422 4.716 ( 0.364 -0.817 -5.087) 5.165 4.716 ( 2.725 3.906 1.998) 5.165 4.869 ( -8.487 -8.487 8.487) 14.700 5.150 ( -8.272 -8.772 6.270) 13.590 5.150 ( -7.271 -6.771 9.273) 13.590 5.242 ( -10.877 -10.877 10.877) 18.840 5.299 ( -10.983 -11.553 8.705) 18.163 5.299 ( -9.844 -9.274 12.123) 18.163 5.380 ( -13.442 -13.442 13.442) 23.282 5.916 ( -5.611 -6.938 0.304) 8.928 5.916 ( -2.957 -1.630 8.265) 8.928 6.063 ( -7.280 -7.280 7.280) 12.610 6.190 ( -13.607 -14.045 11.855) 22.868 6.190 ( -12.731 -12.293 14.483) 22.868 6.820 ( 12.034 12.034 -12.034) 20.843 6.961 ( 5.912 3.850 -14.162) 15.823 6.961 ( 10.037 12.100 -1.787) 15.823 7.050 ( 8.999 8.999 -8.999) 15.587 7.189 ( 10.412 5.759 -29.025) 31.370 7.189 ( 19.719 24.372 -1.106) 31.370 7.338 ( 9.989 9.989 -9.989) 17.302 7.621 ( 6.340 5.188 -10.950) 13.675 7.621 ( 8.645 9.798 -4.036) 13.675 7.694 ( 4.312 4.312 -4.312) 7.469 8.395 ( 4.669 4.669 -4.669) 8.087 8.674 ( -11.247 -13.921 0.551) 17.904 8.674 ( -5.899 -3.225 16.595) 17.904 8.875 ( -13.268 -13.268 13.268) 22.982 9.288 ( -0.785 -1.713 -2.926) 3.480 9.288 ( 1.071 1.998 2.641) 3.480 9.335 ( -1.706 -1.706 1.706) 2.955 9.479 ( 4.957 2.897 -13.196) 14.391 9.479 ( 9.076 11.136 -0.837) 14.391 9.636 ( 5.479 5.479 -5.479) 9.489 9.686 ( -1.068 -1.768 -1.734) 2.697 9.686 ( 0.333 1.033 2.469) 2.697 9.720 ( -1.344 -1.344 1.344) 2.328 9.756 ( -0.004 -0.910 -3.620) 3.733 9.756 ( 1.808 2.714 1.816) 3.733 10.010 ( -2.439 -3.169 -0.481) 4.027 10.010 ( -0.979 -0.249 3.899) 4.027 10.024 ( -3.424 -3.424 3.424) 5.931 10.126 ( -2.312 -4.067 -4.707) 6.637 10.126 ( 1.198 2.952 5.822) 6.637 10.143 ( -10.271 -10.271 10.271) 17.790 10.327 ( -2.965 -2.965 2.965) 5.135 10.369 ( 2.739 2.635 -3.154) 4.939 10.369 ( 2.947 3.051 -2.532) 4.939 10.375 ( 1.577 1.577 -1.577) 2.732 10.520 ( 0.592 -1.215 -7.819) 7.935 10.520 ( 4.205 6.012 3.022) 7.935 10.792 ( -0.573 -0.573 0.573) 0.992 10.877 ( -9.142 -11.144 1.132) 14.459 10.877 ( -5.137 -3.135 13.147) 14.459 10.916 ( -5.957 -6.909 2.145) 9.372 10.916 ( -4.051 -3.098 7.862) 9.372 10.940 ( -4.386 -4.386 4.386) 7.596 11.123 ( 0.391 -1.276 -7.060) 7.185 11.123 ( 3.725 5.392 2.943) 7.185 11.317 ( -1.673 -1.673 1.673) 2.898 11.384 ( -6.603 -7.855 1.598) 10.385 11.384 ( -4.101 -2.849 9.106) 10.385 11.603 ( -1.783 -2.121 0.430) 2.804 11.603 ( -1.106 -0.768 2.459) 2.804 11.611 ( -2.095 -2.095 2.095) 3.629 11.789 ( -8.052 -8.913 4.606) 12.865 11.789 ( -6.329 -5.468 9.775) 12.865 11.950 ( -0.346 -0.346 0.346) 0.600 12.029 ( -4.313 -6.115 -2.896) 8.023 12.029 ( -0.708 1.094 7.917) 8.023 12.195 ( 5.936 5.936 -5.936) 10.282 12.397 ( 6.709 6.709 -6.709) 11.621 12.451 ( 1.683 1.009 -4.375) 4.795 12.451 ( 3.029 3.702 -0.336) 4.795 12.644 ( -1.173 -1.173 1.173) 2.032 12.752 ( -4.936 -5.731 1.754) 7.764 12.752 ( -3.345 -2.549 6.527) 7.764 12.943 ( 0.522 0.147 -2.019) 2.091 12.943 ( 1.271 1.645 0.227) 2.091 12.959 ( 0.337 0.337 -0.337) 0.583 13.139 ( 9.742 9.742 -9.742) 16.874 13.488 ( 0.588 0.021 -2.854) 2.914 13.488 ( 1.721 2.287 0.546) 2.914 13.747 ( -0.246 -0.246 0.246) 0.426 14.268 ( 4.432 3.641 -7.600) 9.521 14.268 ( 6.016 6.808 -2.849) 9.521 14.575 ( 0.749 0.749 -0.749) 1.297 14.576 ( -2.923 -4.383 -2.914) 6.020 14.576 ( -0.005 1.454 5.842) 6.020 14.742 ( 6.687 6.687 -6.687) 11.583 15.205 ( 4.867 4.684 -5.598) 8.772 15.205 ( 5.232 5.415 -4.501) 8.772 15.404 ( 3.626 3.248 -5.135) 7.076 15.404 ( 4.381 4.758 -2.871) 7.076 15.421 ( -3.845 -3.845 3.845) 6.660 15.579 ( -0.367 -0.367 0.367) 0.636 15.642 ( -2.104 -3.106 -1.905) 4.208 15.642 ( -0.099 0.903 4.108) 4.208 16.720 ( -6.042 -6.603 3.799) 9.723 16.720 ( -4.921 -4.360 7.164) 9.723 16.878 ( -10.915 -10.915 10.915) 18.906 17.903 ( 4.852 4.852 -4.852) 8.403 18.099 ( 0.866 0.866 -0.866) 1.500 18.163 ( -2.728 -3.617 -0.831) 4.606 18.163 ( -0.948 -0.059 4.507) 4.606 18.420 ( -2.773 -3.095 1.484) 4.413 18.420 ( -2.128 -1.806 3.418) 4.413 18.532 ( -5.433 -5.433 5.433) 9.410 19.561 ( 5.316 4.972 -6.692) 9.888 19.561 ( 6.004 6.348 -4.628) 9.888 19.599 ( 3.465 3.465 -3.465) 6.002 20.413 ( 1.742 0.354 -7.291) 7.505 20.413 ( 4.517 5.904 1.033) 7.505 20.447 ( 1.820 1.820 -1.820) 3.153 ======================= Grid point 208 (24/24) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.773 ( 27.797 0.000 0.000) 27.797 3.844 ( 35.231 0.000 0.000) 35.231 4.071 ( -10.220 -0.000 -0.000) 10.220 4.236 ( -8.201 -0.000 -0.000) 8.201 4.236 ( -8.542 -0.000 -0.000) 8.542 4.614 ( 0.005 0.000 0.000) 0.005 4.673 ( 1.612 0.000 0.000) 1.612 4.726 ( 4.028 0.000 0.000) 4.028 4.800 ( -3.910 -0.000 -0.000) 3.910 4.922 ( -9.173 -0.000 -0.000) 9.173 5.012 ( -9.194 -0.000 -0.000) 9.194 5.058 ( -6.958 -0.000 -0.000) 6.958 5.088 ( -8.992 -0.000 -0.000) 8.992 5.089 ( -19.588 -0.000 -0.000) 19.588 5.208 ( -18.973 -0.000 -0.000) 18.973 5.849 ( -6.841 -0.000 -0.000) 6.841 5.886 ( -11.915 -0.000 -0.000) 11.915 5.957 ( -7.766 -0.000 -0.000) 7.766 5.960 ( -7.981 -0.000 -0.000) 7.981 5.989 ( -12.390 -0.000 -0.000) 12.390 7.020 ( 13.913 0.000 0.000) 13.913 7.023 ( 36.982 0.000 0.000) 36.982 7.058 ( 9.234 0.000 0.000) 9.234 7.202 ( 10.427 0.000 0.000) 10.427 7.223 ( 28.512 0.000 0.000) 28.512 7.555 ( 20.837 0.000 0.000) 20.837 7.759 ( 1.673 0.000 0.000) 1.673 7.760 ( 1.910 0.000 0.000) 1.910 7.915 ( -1.786 -0.000 -0.000) 1.786 8.039 ( -10.618 -0.000 -0.000) 10.618 8.150 ( -2.220 -0.000 -0.000) 2.220 8.152 ( -2.713 -0.000 -0.000) 2.713 8.596 ( 3.461 0.000 0.000) 3.461 8.659 ( -27.353 -0.000 -0.000) 27.353 9.287 ( 5.534 0.000 0.000) 5.534 9.309 ( -0.406 -0.000 -0.000) 0.406 9.323 ( -1.435 -0.000 -0.000) 1.435 9.562 ( 7.842 0.000 0.000) 7.842 9.607 ( 2.584 0.000 0.000) 2.584 9.648 ( -2.579 -0.000 -0.000) 2.579 9.655 ( -4.712 -0.000 -0.000) 4.712 9.679 ( -5.100 -0.000 -0.000) 5.100 9.725 ( 5.729 0.000 0.000) 5.729 9.773 ( 3.103 0.000 0.000) 3.103 9.827 ( 10.607 0.000 0.000) 10.607 9.883 ( -4.564 -0.000 -0.000) 4.564 9.939 ( -9.602 -0.000 -0.000) 9.602 9.979 ( -11.525 -0.000 -0.000) 11.525 10.034 ( -13.822 -0.000 -0.000) 13.822 10.088 ( 15.287 0.000 0.000) 15.287 10.307 ( -0.061 -0.000 -0.000) 0.061 10.329 ( -3.562 -0.000 -0.000) 3.562 10.377 ( 7.273 0.000 0.000) 7.273 10.464 ( -0.271 -0.000 -0.000) 0.271 10.475 ( -2.411 -0.000 -0.000) 2.411 10.494 ( 16.609 0.000 0.000) 16.609 10.535 ( -1.787 -0.000 -0.000) 1.787 10.729 ( -8.941 -0.000 -0.000) 8.941 10.734 ( -2.963 -0.000 -0.000) 2.963 10.770 ( -2.851 -0.000 -0.000) 2.851 10.811 ( -8.112 -0.000 -0.000) 8.112 10.842 ( -3.436 -0.000 -0.000) 3.436 10.892 ( -13.358 -0.000 -0.000) 13.358 11.162 ( 10.077 0.000 0.000) 10.077 11.211 ( 6.450 0.000 0.000) 6.450 11.226 ( 2.288 0.000 0.000) 2.288 11.268 ( 0.530 0.000 0.000) 0.530 11.337 ( -9.865 -0.000 -0.000) 9.865 11.569 ( -0.299 -0.000 -0.000) 0.299 11.600 ( -3.471 -0.000 -0.000) 3.471 11.621 ( -14.176 -0.000 -0.000) 14.176 11.630 ( -5.922 -0.000 -0.000) 5.922 11.643 ( -16.230 -0.000 -0.000) 16.230 11.938 ( -1.180 -0.000 -0.000) 1.180 11.944 ( 4.271 0.000 0.000) 4.271 12.050 ( -8.984 -0.000 -0.000) 8.984 12.296 ( 5.137 0.000 0.000) 5.137 12.463 ( 6.546 0.000 0.000) 6.546 12.482 ( 4.572 0.000 0.000) 4.572 12.538 ( -2.933 -0.000 -0.000) 2.933 12.647 ( 0.338 0.000 0.000) 0.338 12.661 ( 0.218 0.000 0.000) 0.218 12.678 ( -2.848 -0.000 -0.000) 2.848 12.949 ( 2.547 0.000 0.000) 2.547 12.953 ( 1.921 0.000 0.000) 1.921 12.983 ( -2.029 -0.000 -0.000) 2.029 13.334 ( 14.200 0.000 0.000) 14.200 13.491 ( 2.498 0.000 0.000) 2.498 13.529 ( -2.429 -0.000 -0.000) 2.429 13.691 ( -0.282 -0.000 -0.000) 0.282 14.342 ( -1.415 -0.000 -0.000) 1.415 14.361 ( -2.330 -0.000 -0.000) 2.330 14.497 ( 11.092 0.000 0.000) 11.092 14.552 ( 4.065 0.000 0.000) 4.065 14.642 ( -6.125 -0.000 -0.000) 6.125 14.856 ( 11.109 0.000 0.000) 11.109 15.280 ( 6.532 0.000 0.000) 6.532 15.289 ( 5.279 0.000 0.000) 5.279 15.364 ( -4.477 -0.000 -0.000) 4.477 15.458 ( 6.522 0.000 0.000) 6.522 15.498 ( 5.621 0.000 0.000) 5.621 15.561 ( 1.251 0.000 0.000) 1.251 15.589 ( -2.736 -0.000 -0.000) 2.736 15.647 ( -5.798 -0.000 -0.000) 5.798 16.642 ( -7.375 -0.000 -0.000) 7.375 16.651 ( -8.888 -0.000 -0.000) 8.888 16.666 ( -10.228 -0.000 -0.000) 10.228 17.988 ( 6.649 0.000 0.000) 6.649 18.098 ( 3.054 0.000 0.000) 3.054 18.133 ( -1.685 -0.000 -0.000) 1.685 18.149 ( -3.755 -0.000 -0.000) 3.755 18.369 ( -0.509 -0.000 -0.000) 0.509 18.398 ( -4.461 -0.000 -0.000) 4.461 18.435 ( -7.982 -0.000 -0.000) 7.982 19.640 ( 7.224 0.000 0.000) 7.224 19.649 ( 5.864 0.000 0.000) 5.864 19.665 ( 3.839 0.000 0.000) 3.839 20.426 ( 7.590 0.000 0.000) 7.590 20.442 ( 5.462 0.000 0.000) 5.462 20.523 ( -5.257 -0.000 -0.000) 5.257 =================== 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 3/41160 10.0 41665.168 41665.168 41665.168 -0.000 0.000 0.000 3/41160 20.0 13565.737 13565.737 13565.737 -0.000 0.000 0.000 3/41160 30.0 3814.358 3814.358 3814.358 -0.000 0.000 0.000 3/41160 40.0 1501.968 1501.968 1501.968 -0.000 -0.000 0.000 3/41160 50.0 704.181 704.181 704.181 -0.000 -0.000 0.000 3/41160 60.0 377.746 377.746 377.746 -0.000 -0.000 0.000 3/41160 70.0 227.031 227.031 227.031 -0.000 -0.000 0.000 3/41160 80.0 149.581 149.581 149.581 -0.000 -0.000 0.000 3/41160 90.0 105.933 105.933 105.933 -0.000 -0.000 0.000 3/41160 100.0 79.366 79.366 79.366 -0.000 -0.000 0.000 3/41160 110.0 62.139 62.139 62.139 -0.000 -0.000 0.000 3/41160 120.0 50.373 50.373 50.373 -0.000 -0.000 0.000 3/41160 130.0 41.987 41.987 41.987 -0.000 -0.000 0.000 3/41160 140.0 35.792 35.792 35.792 -0.000 -0.000 0.000 3/41160 150.0 31.078 31.078 31.078 -0.000 -0.000 0.000 3/41160 160.0 27.399 27.399 27.399 -0.000 -0.000 0.000 3/41160 170.0 24.464 24.464 24.464 -0.000 -0.000 0.000 3/41160 180.0 22.079 22.079 22.079 -0.000 -0.000 0.000 3/41160 190.0 20.110 20.110 20.110 -0.000 -0.000 0.000 3/41160 200.0 18.459 18.459 18.459 -0.000 -0.000 0.000 3/41160 210.0 17.059 17.059 17.059 -0.000 -0.000 0.000 3/41160 220.0 15.858 15.858 15.858 -0.000 -0.000 0.000 3/41160 230.0 14.817 14.817 14.817 -0.000 -0.000 0.000 3/41160 240.0 13.907 13.907 13.907 -0.000 -0.000 0.000 3/41160 250.0 13.106 13.106 13.106 -0.000 -0.000 0.000 3/41160 260.0 12.394 12.394 12.394 -0.000 -0.000 0.000 3/41160 270.0 11.759 11.759 11.759 -0.000 -0.000 0.000 3/41160 280.0 11.188 11.188 11.188 -0.000 -0.000 0.000 3/41160 290.0 10.672 10.672 10.672 -0.000 -0.000 0.000 3/41160 300.0 10.204 10.204 10.204 -0.000 -0.000 0.000 3/41160 310.0 9.777 9.777 9.777 -0.000 -0.000 0.000 3/41160 320.0 9.386 9.386 9.386 -0.000 -0.000 0.000 3/41160 330.0 9.027 9.027 9.027 -0.000 -0.000 0.000 3/41160 340.0 8.695 8.695 8.695 -0.000 -0.000 0.000 3/41160 350.0 8.389 8.389 8.389 -0.000 -0.000 0.000 3/41160 360.0 8.104 8.104 8.104 -0.000 -0.000 0.000 3/41160 370.0 7.839 7.839 7.839 -0.000 -0.000 0.000 3/41160 380.0 7.591 7.591 7.591 -0.000 -0.000 0.000 3/41160 390.0 7.360 7.360 7.360 -0.000 -0.000 0.000 3/41160 400.0 7.143 7.143 7.143 -0.000 -0.000 0.000 3/41160 410.0 6.939 6.939 6.939 -0.000 -0.000 0.000 3/41160 420.0 6.747 6.747 6.747 -0.000 -0.000 0.000 3/41160 430.0 6.566 6.566 6.566 -0.000 -0.000 0.000 3/41160 440.0 6.395 6.395 6.395 -0.000 -0.000 0.000 3/41160 450.0 6.233 6.233 6.233 -0.000 -0.000 0.000 3/41160 460.0 6.079 6.079 6.079 -0.000 -0.000 0.000 3/41160 470.0 5.933 5.933 5.933 -0.000 -0.000 0.000 3/41160 480.0 5.795 5.795 5.795 -0.000 -0.000 0.000 3/41160 490.0 5.663 5.663 5.663 -0.000 -0.000 0.000 3/41160 500.0 5.537 5.537 5.537 -0.000 -0.000 0.000 3/41160 510.0 5.417 5.417 5.417 -0.000 -0.000 0.000 3/41160 520.0 5.302 5.302 5.302 -0.000 -0.000 0.000 3/41160 530.0 5.192 5.192 5.192 -0.000 -0.000 0.000 3/41160 540.0 5.087 5.087 5.087 -0.000 -0.000 0.000 3/41160 550.0 4.986 4.986 4.986 -0.000 -0.000 0.000 3/41160 560.0 4.889 4.889 4.889 -0.000 -0.000 0.000 3/41160 570.0 4.796 4.796 4.796 -0.000 -0.000 0.000 3/41160 580.0 4.707 4.707 4.707 -0.000 -0.000 0.000 3/41160 590.0 4.621 4.621 4.621 -0.000 -0.000 0.000 3/41160 600.0 4.539 4.539 4.539 -0.000 -0.000 0.000 3/41160 610.0 4.459 4.459 4.459 -0.000 -0.000 0.000 3/41160 620.0 4.382 4.382 4.382 -0.000 -0.000 0.000 3/41160 630.0 4.308 4.308 4.308 -0.000 -0.000 0.000 3/41160 640.0 4.236 4.236 4.236 -0.000 -0.000 0.000 3/41160 650.0 4.167 4.167 4.167 -0.000 -0.000 0.000 3/41160 660.0 4.101 4.101 4.101 -0.000 -0.000 0.000 3/41160 670.0 4.036 4.036 4.036 -0.000 -0.000 0.000 3/41160 680.0 3.973 3.973 3.973 -0.000 -0.000 0.000 3/41160 690.0 3.913 3.913 3.913 -0.000 -0.000 0.000 3/41160 700.0 3.854 3.854 3.854 -0.000 -0.000 0.000 3/41160 710.0 3.797 3.797 3.797 -0.000 -0.000 0.000 3/41160 720.0 3.742 3.742 3.742 -0.000 -0.000 0.000 3/41160 730.0 3.688 3.688 3.688 -0.000 -0.000 0.000 3/41160 740.0 3.636 3.636 3.636 -0.000 -0.000 0.000 3/41160 750.0 3.586 3.586 3.586 -0.000 -0.000 0.000 3/41160 760.0 3.537 3.537 3.537 -0.000 -0.000 0.000 3/41160 770.0 3.489 3.489 3.489 -0.000 -0.000 0.000 3/41160 780.0 3.443 3.443 3.443 -0.000 -0.000 0.000 3/41160 790.0 3.398 3.398 3.398 -0.000 -0.000 0.000 3/41160 800.0 3.354 3.354 3.354 -0.000 -0.000 0.000 3/41160 810.0 3.311 3.311 3.311 -0.000 -0.000 0.000 3/41160 820.0 3.269 3.269 3.269 -0.000 -0.000 0.000 3/41160 830.0 3.228 3.228 3.228 -0.000 -0.000 0.000 3/41160 840.0 3.189 3.189 3.189 -0.000 -0.000 0.000 3/41160 850.0 3.150 3.150 3.150 -0.000 -0.000 0.000 3/41160 860.0 3.113 3.113 3.113 -0.000 -0.000 0.000 3/41160 870.0 3.076 3.076 3.076 -0.000 -0.000 0.000 3/41160 880.0 3.040 3.040 3.040 -0.000 -0.000 0.000 3/41160 890.0 3.005 3.005 3.005 -0.000 -0.000 0.000 3/41160 900.0 2.971 2.971 2.971 -0.000 -0.000 0.000 3/41160 910.0 2.937 2.937 2.937 -0.000 -0.000 0.000 3/41160 920.0 2.905 2.905 2.905 -0.000 -0.000 0.000 3/41160 930.0 2.873 2.873 2.873 -0.000 -0.000 0.000 3/41160 940.0 2.841 2.841 2.841 -0.000 -0.000 0.000 3/41160 950.0 2.811 2.811 2.811 -0.000 -0.000 0.000 3/41160 960.0 2.781 2.781 2.781 -0.000 -0.000 0.000 3/41160 970.0 2.752 2.752 2.752 -0.000 -0.000 0.000 3/41160 980.0 2.723 2.723 2.723 -0.000 -0.000 0.000 3/41160 990.0 2.695 2.695 2.695 -0.000 -0.000 0.000 3/41160 1000.0 2.668 2.668 2.668 -0.000 -0.000 0.000 3/41160 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:40:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|