----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:49:03]------------------------- Compiled with OpenMP support (max 48 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.285012990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.330350480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.938659780000000 Atomic positions (fractional): *1 O 0.69931152893995 0.75000000000000 0.95028963949955 15.999 2 O 0.30068847106005 0.25000000000000 0.04971036050045 15.999 3 O 0.80068847106005 0.25000000000000 0.45028963949955 15.999 4 O 0.19931152893995 0.75000000000000 0.54971036050045 15.999 *5 O 0.71700127917550 0.95282648667067 0.15260754341210 15.999 6 O 0.28299872082450 0.45282648667066 0.84739245658790 15.999 7 O 0.21700127917550 0.54717351332933 0.34739245658790 15.999 8 O 0.78299872082450 0.04717351332933 0.65260754341210 15.999 9 O 0.28299872082450 0.04717351332933 0.84739245658790 15.999 10 O 0.71700127917550 0.54717351332933 0.15260754341210 15.999 11 O 0.78299872082450 0.45282648667066 0.65260754341210 15.999 12 O 0.21700127917550 0.95282648667067 0.34739245658790 15.999 *13 F 0.45309945230419 0.75000000000000 0.42572860592035 18.998 14 F 0.54690054769581 0.25000000000000 0.57427139407965 18.998 15 F 0.04690054769581 0.25000000000000 0.92572860592035 18.998 16 F 0.95309945230419 0.75000000000000 0.07427139407965 18.998 *17 P 0.24746070108582 0.25000000000000 0.91656750004827 30.974 18 P 0.75253929891418 0.75000000000000 0.08343249995173 30.974 19 P 0.74746070108582 0.25000000000000 0.58343249995173 30.974 20 P 0.25253929891418 0.75000000000000 0.41656750004827 30.974 *21 Cs 0.99895931576624 0.25000000000000 0.21373446874305 132.905 22 Cs 0.00104068423376 0.75000000000000 0.78626553125695 132.905 23 Cs 0.49895931576624 0.25000000000000 0.28626553125695 132.905 24 Cs 0.50104068423376 0.75000000000000 0.71373446874305 132.905 *25 Cs 0.17132791668672 0.25000000000000 0.58255364098353 132.905 26 Cs 0.82867208331328 0.75000000000000 0.41744635901647 132.905 27 Cs 0.67132791668672 0.25000000000000 0.91744635901647 132.905 28 Cs 0.32867208331328 0.75000000000000 0.08255364098353 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.285012990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.330350480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.938659780000000 Atomic positions (fractional): *1 O 0.69931152893995 0.75000000000000 0.95028963949955 15.999 > 1 2 O 0.30068847106005 0.25000000000000 0.04971036050045 15.999 > 2 3 O 0.80068847106005 0.25000000000000 0.45028963949955 15.999 > 3 4 O 0.19931152893995 0.75000000000000 0.54971036050045 15.999 > 4 *5 O 0.71700127917550 0.95282648667067 0.15260754341210 15.999 > 5 6 O 0.28299872082450 0.45282648667066 0.84739245658790 15.999 > 6 7 O 0.21700127917550 0.54717351332933 0.34739245658790 15.999 > 7 8 O 0.78299872082450 0.04717351332933 0.65260754341210 15.999 > 8 9 O 0.28299872082450 0.04717351332933 0.84739245658790 15.999 > 9 10 O 0.71700127917550 0.54717351332933 0.15260754341210 15.999 > 10 11 O 0.78299872082450 0.45282648667066 0.65260754341210 15.999 > 11 12 O 0.21700127917550 0.95282648667067 0.34739245658790 15.999 > 12 *13 F 0.45309945230419 0.75000000000000 0.42572860592035 18.998 > 13 14 F 0.54690054769581 0.25000000000000 0.57427139407965 18.998 > 14 15 F 0.04690054769581 0.25000000000000 0.92572860592035 18.998 > 15 16 F 0.95309945230419 0.75000000000000 0.07427139407965 18.998 > 16 *17 P 0.24746070108582 0.25000000000000 0.91656750004827 30.974 > 17 18 P 0.75253929891418 0.75000000000000 0.08343249995173 30.974 > 18 19 P 0.74746070108582 0.25000000000000 0.58343249995173 30.974 > 19 20 P 0.25253929891418 0.75000000000000 0.41656750004827 30.974 > 20 *21 Cs 0.99895931576624 0.25000000000000 0.21373446874305 132.905 > 21 22 Cs 0.00104068423376 0.75000000000000 0.78626553125695 132.905 > 22 23 Cs 0.49895931576624 0.25000000000000 0.28626553125695 132.905 > 23 24 Cs 0.50104068423376 0.75000000000000 0.71373446874305 132.905 > 24 *25 Cs 0.17132791668672 0.25000000000000 0.58255364098353 132.905 > 25 26 Cs 0.82867208331328 0.75000000000000 0.41744635901647 132.905 > 26 27 Cs 0.67132791668672 0.25000000000000 0.91744635901647 132.905 > 27 28 Cs 0.32867208331328 0.75000000000000 0.08255364098353 132.905 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.570025980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.660700960000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.938659780000000 Atomic positions (fractional): *1 O 0.34965576446998 0.37500000000000 0.95028963949955 15.999 > 1 2 O 0.84965576446998 0.37500000000000 0.95028963949955 15.999 > 1 3 O 0.34965576446998 0.87500000000000 0.95028963949955 15.999 > 1 4 O 0.84965576446998 0.87500000000000 0.95028963949955 15.999 > 1 5 O 0.15034423553002 0.12500000000000 0.04971036050045 15.999 > 2 6 O 0.65034423553002 0.12500000000000 0.04971036050045 15.999 > 2 7 O 0.15034423553002 0.62500000000000 0.04971036050045 15.999 > 2 8 O 0.65034423553002 0.62500000000000 0.04971036050045 15.999 > 2 9 O 0.40034423553002 0.12500000000000 0.45028963949955 15.999 > 3 10 O 0.90034423553002 0.12500000000000 0.45028963949955 15.999 > 3 11 O 0.40034423553002 0.62500000000000 0.45028963949955 15.999 > 3 12 O 0.90034423553002 0.62500000000000 0.45028963949955 15.999 > 3 13 O 0.09965576446998 0.37500000000000 0.54971036050045 15.999 > 4 14 O 0.59965576446998 0.37500000000000 0.54971036050045 15.999 > 4 15 O 0.09965576446998 0.87500000000000 0.54971036050045 15.999 > 4 16 O 0.59965576446998 0.87500000000000 0.54971036050045 15.999 > 4 *17 O 0.35850063958775 0.47641324333533 0.15260754341210 15.999 > 5 18 O 0.85850063958775 0.47641324333533 0.15260754341210 15.999 > 5 19 O 0.35850063958775 0.97641324333533 0.15260754341210 15.999 > 5 20 O 0.85850063958775 0.97641324333533 0.15260754341210 15.999 > 5 21 O 0.14149936041225 0.22641324333533 0.84739245658790 15.999 > 6 22 O 0.64149936041225 0.22641324333533 0.84739245658790 15.999 > 6 23 O 0.14149936041225 0.72641324333533 0.84739245658790 15.999 > 6 24 O 0.64149936041225 0.72641324333533 0.84739245658790 15.999 > 6 25 O 0.10850063958775 0.27358675666467 0.34739245658790 15.999 > 7 26 O 0.60850063958775 0.27358675666467 0.34739245658790 15.999 > 7 27 O 0.10850063958775 0.77358675666467 0.34739245658790 15.999 > 7 28 O 0.60850063958775 0.77358675666467 0.34739245658790 15.999 > 7 29 O 0.39149936041225 0.02358675666467 0.65260754341210 15.999 > 8 30 O 0.89149936041225 0.02358675666467 0.65260754341210 15.999 > 8 31 O 0.39149936041225 0.52358675666467 0.65260754341210 15.999 > 8 32 O 0.89149936041225 0.52358675666467 0.65260754341210 15.999 > 8 33 O 0.14149936041225 0.02358675666467 0.84739245658790 15.999 > 9 34 O 0.64149936041225 0.02358675666467 0.84739245658790 15.999 > 9 35 O 0.14149936041225 0.52358675666467 0.84739245658790 15.999 > 9 36 O 0.64149936041225 0.52358675666467 0.84739245658790 15.999 > 9 37 O 0.35850063958775 0.27358675666467 0.15260754341210 15.999 > 10 38 O 0.85850063958775 0.27358675666467 0.15260754341210 15.999 > 10 39 O 0.35850063958775 0.77358675666467 0.15260754341210 15.999 > 10 40 O 0.85850063958775 0.77358675666467 0.15260754341210 15.999 > 10 41 O 0.39149936041225 0.22641324333533 0.65260754341210 15.999 > 11 42 O 0.89149936041225 0.22641324333533 0.65260754341210 15.999 > 11 43 O 0.39149936041225 0.72641324333533 0.65260754341210 15.999 > 11 44 O 0.89149936041225 0.72641324333533 0.65260754341210 15.999 > 11 45 O 0.10850063958775 0.47641324333533 0.34739245658790 15.999 > 12 46 O 0.60850063958775 0.47641324333533 0.34739245658790 15.999 > 12 47 O 0.10850063958775 0.97641324333533 0.34739245658790 15.999 > 12 48 O 0.60850063958775 0.97641324333533 0.34739245658790 15.999 > 12 *49 F 0.22654972615210 0.37500000000000 0.42572860592035 18.998 > 13 50 F 0.72654972615210 0.37500000000000 0.42572860592035 18.998 > 13 51 F 0.22654972615210 0.87500000000000 0.42572860592035 18.998 > 13 52 F 0.72654972615210 0.87500000000000 0.42572860592035 18.998 > 13 53 F 0.27345027384790 0.12500000000000 0.57427139407965 18.998 > 14 54 F 0.77345027384790 0.12500000000000 0.57427139407965 18.998 > 14 55 F 0.27345027384790 0.62500000000000 0.57427139407965 18.998 > 14 56 F 0.77345027384790 0.62500000000000 0.57427139407965 18.998 > 14 57 F 0.02345027384790 0.12500000000000 0.92572860592035 18.998 > 15 58 F 0.52345027384790 0.12500000000000 0.92572860592035 18.998 > 15 59 F 0.02345027384790 0.62500000000000 0.92572860592035 18.998 > 15 60 F 0.52345027384790 0.62500000000000 0.92572860592035 18.998 > 15 61 F 0.47654972615210 0.37500000000000 0.07427139407965 18.998 > 16 62 F 0.97654972615210 0.37500000000000 0.07427139407965 18.998 > 16 63 F 0.47654972615210 0.87500000000000 0.07427139407965 18.998 > 16 64 F 0.97654972615210 0.87500000000000 0.07427139407965 18.998 > 16 *65 P 0.12373035054291 0.12500000000000 0.91656750004827 30.974 > 17 66 P 0.62373035054291 0.12500000000000 0.91656750004827 30.974 > 17 67 P 0.12373035054291 0.62500000000000 0.91656750004827 30.974 > 17 68 P 0.62373035054291 0.62500000000000 0.91656750004827 30.974 > 17 69 P 0.37626964945709 0.37500000000000 0.08343249995173 30.974 > 18 70 P 0.87626964945709 0.37500000000000 0.08343249995173 30.974 > 18 71 P 0.37626964945709 0.87500000000000 0.08343249995173 30.974 > 18 72 P 0.87626964945709 0.87500000000000 0.08343249995173 30.974 > 18 73 P 0.37373035054291 0.12500000000000 0.58343249995173 30.974 > 19 74 P 0.87373035054291 0.12500000000000 0.58343249995173 30.974 > 19 75 P 0.37373035054291 0.62500000000000 0.58343249995173 30.974 > 19 76 P 0.87373035054291 0.62500000000000 0.58343249995173 30.974 > 19 77 P 0.12626964945709 0.37500000000000 0.41656750004827 30.974 > 20 78 P 0.62626964945709 0.37500000000000 0.41656750004827 30.974 > 20 79 P 0.12626964945709 0.87500000000000 0.41656750004827 30.974 > 20 80 P 0.62626964945709 0.87500000000000 0.41656750004827 30.974 > 20 *81 Cs 0.49947965788312 0.12500000000000 0.21373446874305 132.905 > 21 82 Cs 0.99947965788312 0.12500000000000 0.21373446874305 132.905 > 21 83 Cs 0.49947965788312 0.62500000000000 0.21373446874305 132.905 > 21 84 Cs 0.99947965788312 0.62500000000000 0.21373446874305 132.905 > 21 85 Cs 0.00052034211688 0.37500000000000 0.78626553125695 132.905 > 22 86 Cs 0.50052034211688 0.37500000000000 0.78626553125695 132.905 > 22 87 Cs 0.00052034211688 0.87500000000000 0.78626553125695 132.905 > 22 88 Cs 0.50052034211688 0.87500000000000 0.78626553125695 132.905 > 22 89 Cs 0.24947965788312 0.12500000000000 0.28626553125695 132.905 > 23 90 Cs 0.74947965788312 0.12500000000000 0.28626553125695 132.905 > 23 91 Cs 0.24947965788312 0.62500000000000 0.28626553125695 132.905 > 23 92 Cs 0.74947965788312 0.62500000000000 0.28626553125695 132.905 > 23 93 Cs 0.25052034211688 0.37500000000000 0.71373446874305 132.905 > 24 94 Cs 0.75052034211688 0.37500000000000 0.71373446874305 132.905 > 24 95 Cs 0.25052034211688 0.87500000000000 0.71373446874305 132.905 > 24 96 Cs 0.75052034211688 0.87500000000000 0.71373446874305 132.905 > 24 *97 Cs 0.08566395834336 0.12500000000000 0.58255364098353 132.905 > 25 98 Cs 0.58566395834336 0.12500000000000 0.58255364098353 132.905 > 25 99 Cs 0.08566395834336 0.62500000000000 0.58255364098353 132.905 > 25 100 Cs 0.58566395834336 0.62500000000000 0.58255364098353 132.905 > 25 101 Cs 0.41433604165664 0.37500000000000 0.41744635901647 132.905 > 26 102 Cs 0.91433604165664 0.37500000000000 0.41744635901647 132.905 > 26 103 Cs 0.41433604165664 0.87500000000000 0.41744635901647 132.905 > 26 104 Cs 0.91433604165664 0.87500000000000 0.41744635901647 132.905 > 26 105 Cs 0.33566395834336 0.12500000000000 0.91744635901647 132.905 > 27 106 Cs 0.83566395834336 0.12500000000000 0.91744635901647 132.905 > 27 107 Cs 0.33566395834336 0.62500000000000 0.91744635901647 132.905 > 27 108 Cs 0.83566395834336 0.62500000000000 0.91744635901647 132.905 > 27 109 Cs 0.16433604165664 0.37500000000000 0.08255364098353 132.905 > 28 110 Cs 0.66433604165664 0.37500000000000 0.08255364098353 132.905 > 28 111 Cs 0.16433604165664 0.87500000000000 0.08255364098353 132.905 > 28 112 Cs 0.66433604165664 0.87500000000000 0.08255364098353 132.905 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4792055 0.0000000 0.0000000 0.0000000 2.5784632 0.0000000 0.0000000 0.0000000 2.5588419 -------------------------- Born effective charges -------------------------- 1 O -1.1727288 0.0000000 -0.2252854 0.0000000 -1.3374416 0.0000000 -0.1276442 0.0000000 -2.0886422 2 O -1.1727288 0.0000000 -0.2252854 0.0000000 -1.3374416 0.0000000 -0.1276442 0.0000000 -2.0886422 3 O -1.1727288 0.0000000 0.2252854 0.0000000 -1.3374416 0.0000000 0.1276442 0.0000000 -2.0886422 4 O -1.1727288 0.0000000 0.2252854 0.0000000 -1.3374416 0.0000000 0.1276442 0.0000000 -2.0886422 5 O -1.1318990 0.1444655 0.0340789 0.0858606 -1.9606240 -0.3901352 -0.0316140 -0.3783983 -1.4947304 6 O -1.1318990 -0.1444655 0.0340789 -0.0858606 -1.9606240 0.3901352 -0.0316140 0.3783983 -1.4947304 7 O -1.1318990 -0.1444655 -0.0340789 -0.0858606 -1.9606240 -0.3901352 0.0316140 -0.3783983 -1.4947304 8 O -1.1318990 0.1444655 -0.0340789 0.0858606 -1.9606240 0.3901352 0.0316140 0.3783983 -1.4947304 9 O -1.1318990 0.1444655 0.0340789 0.0858606 -1.9606240 -0.3901352 -0.0316140 -0.3783983 -1.4947304 10 O -1.1318990 -0.1444655 0.0340789 -0.0858606 -1.9606240 0.3901352 -0.0316140 0.3783983 -1.4947304 11 O -1.1318990 -0.1444655 -0.0340789 -0.0858606 -1.9606240 -0.3901352 0.0316140 -0.3783983 -1.4947304 12 O -1.1318990 0.1444655 -0.0340789 0.0858606 -1.9606240 0.3901352 0.0316140 0.3783983 -1.4947304 13 F -1.8580410 0.0000000 -0.0930084 0.0000000 -0.6586085 0.0000000 -0.0883354 0.0000000 -0.7264870 14 F -1.8580410 0.0000000 -0.0930084 0.0000000 -0.6586085 0.0000000 -0.0883354 0.0000000 -0.7264870 15 F -1.8580410 0.0000000 0.0930084 0.0000000 -0.6586085 0.0000000 0.0883354 0.0000000 -0.7264870 16 F -1.8580410 0.0000000 0.0930084 0.0000000 -0.6586085 0.0000000 0.0883354 0.0000000 -0.7264870 17 P 2.5691686 0.0000000 0.0539144 0.0000000 3.1650330 0.0000000 0.0529138 0.0000000 3.0626068 18 P 2.5691686 0.0000000 0.0539144 0.0000000 3.1650330 0.0000000 0.0529138 0.0000000 3.0626068 19 P 2.5691686 0.0000000 -0.0539144 0.0000000 3.1650330 0.0000000 -0.0529138 0.0000000 3.0626068 20 P 2.5691686 0.0000000 -0.0539144 0.0000000 3.1650330 0.0000000 -0.0529138 0.0000000 3.0626068 21 Cs 1.4944717 0.0000000 0.0008854 0.0000000 1.3214080 0.0000000 0.0265455 0.0000000 1.3860379 22 Cs 1.4944717 0.0000000 0.0008854 0.0000000 1.3214080 0.0000000 0.0265455 0.0000000 1.3860379 23 Cs 1.4944717 0.0000000 -0.0008854 0.0000000 1.3214080 0.0000000 -0.0265455 0.0000000 1.3860379 24 Cs 1.4944717 0.0000000 -0.0008854 0.0000000 1.3214080 0.0000000 -0.0265455 0.0000000 1.3860379 25 Cs 1.2309275 0.0000000 0.0575186 0.0000000 1.4308572 0.0000000 0.0657719 0.0000000 1.3559452 26 Cs 1.2309275 0.0000000 0.0575186 0.0000000 1.4308572 0.0000000 0.0657719 0.0000000 1.3559452 27 Cs 1.2309275 0.0000000 -0.0575186 0.0000000 1.4308572 0.0000000 -0.0657719 0.0000000 1.3559452 28 Cs 1.2309275 0.0000000 -0.0575186 0.0000000 1.4308572 0.0000000 -0.0657719 0.0000000 1.3559452 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 0.416 Solver_block: 200 / 480 - Time: 0.388 Solver_block: 300 / 480 - Time: 0.382 Solver_block: 400 / 480 - Time: 0.382 Solver_block: 480 / 480 - Time: 0.344 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.954 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), 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 21:49:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:49:22]------------------------- Compiled with OpenMP support (max 48 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.285012990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.330350480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.938659780000000 Atomic positions (fractional): 1 O 0.69931152893995 0.75000000000000 0.95028963949955 15.999 2 O 0.30068847106005 0.25000000000000 0.04971036050045 15.999 3 O 0.80068847106005 0.25000000000000 0.45028963949955 15.999 4 O 0.19931152893995 0.75000000000000 0.54971036050045 15.999 5 O 0.71700127917550 0.95282648667067 0.15260754341210 15.999 6 O 0.28299872082450 0.45282648667066 0.84739245658790 15.999 7 O 0.21700127917550 0.54717351332933 0.34739245658790 15.999 8 O 0.78299872082450 0.04717351332933 0.65260754341210 15.999 9 O 0.28299872082450 0.04717351332933 0.84739245658790 15.999 10 O 0.71700127917550 0.54717351332933 0.15260754341210 15.999 11 O 0.78299872082450 0.45282648667066 0.65260754341210 15.999 12 O 0.21700127917550 0.95282648667067 0.34739245658790 15.999 13 F 0.45309945230419 0.75000000000000 0.42572860592035 18.998 14 F 0.54690054769581 0.25000000000000 0.57427139407965 18.998 15 F 0.04690054769581 0.25000000000000 0.92572860592035 18.998 16 F 0.95309945230419 0.75000000000000 0.07427139407965 18.998 17 P 0.24746070108582 0.25000000000000 0.91656750004827 30.974 18 P 0.75253929891418 0.75000000000000 0.08343249995173 30.974 19 P 0.74746070108582 0.25000000000000 0.58343249995173 30.974 20 P 0.25253929891418 0.75000000000000 0.41656750004827 30.974 21 Cs 0.99895931576624 0.25000000000000 0.21373446874305 132.905 22 Cs 0.00104068423376 0.75000000000000 0.78626553125695 132.905 23 Cs 0.49895931576624 0.25000000000000 0.28626553125695 132.905 24 Cs 0.50104068423376 0.75000000000000 0.71373446874305 132.905 25 Cs 0.17132791668672 0.25000000000000 0.58255364098353 132.905 26 Cs 0.82867208331328 0.75000000000000 0.41744635901647 132.905 27 Cs 0.67132791668672 0.25000000000000 0.91744635901647 132.905 28 Cs 0.32867208331328 0.75000000000000 0.08255364098353 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.570025980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.660700960000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.938659780000000 Atomic positions (fractional): 1 O 0.34965576446998 0.37500000000000 0.95028963949955 15.999 > 1 2 O 0.84965576446998 0.37500000000000 0.95028963949955 15.999 > 1 3 O 0.34965576446998 0.87500000000000 0.95028963949955 15.999 > 1 4 O 0.84965576446998 0.87500000000000 0.95028963949955 15.999 > 1 5 O 0.15034423553002 0.12500000000000 0.04971036050045 15.999 > 5 6 O 0.65034423553002 0.12500000000000 0.04971036050045 15.999 > 5 7 O 0.15034423553002 0.62500000000000 0.04971036050045 15.999 > 5 8 O 0.65034423553002 0.62500000000000 0.04971036050045 15.999 > 5 9 O 0.40034423553002 0.12500000000000 0.45028963949955 15.999 > 9 10 O 0.90034423553002 0.12500000000000 0.45028963949955 15.999 > 9 11 O 0.40034423553002 0.62500000000000 0.45028963949955 15.999 > 9 12 O 0.90034423553002 0.62500000000000 0.45028963949955 15.999 > 9 13 O 0.09965576446998 0.37500000000000 0.54971036050045 15.999 > 13 14 O 0.59965576446998 0.37500000000000 0.54971036050045 15.999 > 13 15 O 0.09965576446998 0.87500000000000 0.54971036050045 15.999 > 13 16 O 0.59965576446998 0.87500000000000 0.54971036050045 15.999 > 13 17 O 0.35850063958775 0.47641324333533 0.15260754341210 15.999 > 17 18 O 0.85850063958775 0.47641324333533 0.15260754341210 15.999 > 17 19 O 0.35850063958775 0.97641324333533 0.15260754341210 15.999 > 17 20 O 0.85850063958775 0.97641324333533 0.15260754341210 15.999 > 17 21 O 0.14149936041225 0.22641324333533 0.84739245658790 15.999 > 21 22 O 0.64149936041225 0.22641324333533 0.84739245658790 15.999 > 21 23 O 0.14149936041225 0.72641324333533 0.84739245658790 15.999 > 21 24 O 0.64149936041225 0.72641324333533 0.84739245658790 15.999 > 21 25 O 0.10850063958775 0.27358675666467 0.34739245658790 15.999 > 25 26 O 0.60850063958775 0.27358675666467 0.34739245658790 15.999 > 25 27 O 0.10850063958775 0.77358675666467 0.34739245658790 15.999 > 25 28 O 0.60850063958775 0.77358675666467 0.34739245658790 15.999 > 25 29 O 0.39149936041225 0.02358675666467 0.65260754341210 15.999 > 29 30 O 0.89149936041225 0.02358675666467 0.65260754341210 15.999 > 29 31 O 0.39149936041225 0.52358675666467 0.65260754341210 15.999 > 29 32 O 0.89149936041225 0.52358675666467 0.65260754341210 15.999 > 29 33 O 0.14149936041225 0.02358675666467 0.84739245658790 15.999 > 33 34 O 0.64149936041225 0.02358675666467 0.84739245658790 15.999 > 33 35 O 0.14149936041225 0.52358675666467 0.84739245658790 15.999 > 33 36 O 0.64149936041225 0.52358675666467 0.84739245658790 15.999 > 33 37 O 0.35850063958775 0.27358675666467 0.15260754341210 15.999 > 37 38 O 0.85850063958775 0.27358675666467 0.15260754341210 15.999 > 37 39 O 0.35850063958775 0.77358675666467 0.15260754341210 15.999 > 37 40 O 0.85850063958775 0.77358675666467 0.15260754341210 15.999 > 37 41 O 0.39149936041225 0.22641324333533 0.65260754341210 15.999 > 41 42 O 0.89149936041225 0.22641324333533 0.65260754341210 15.999 > 41 43 O 0.39149936041225 0.72641324333533 0.65260754341210 15.999 > 41 44 O 0.89149936041225 0.72641324333533 0.65260754341210 15.999 > 41 45 O 0.10850063958775 0.47641324333533 0.34739245658790 15.999 > 45 46 O 0.60850063958775 0.47641324333533 0.34739245658790 15.999 > 45 47 O 0.10850063958775 0.97641324333533 0.34739245658790 15.999 > 45 48 O 0.60850063958775 0.97641324333533 0.34739245658790 15.999 > 45 49 F 0.22654972615210 0.37500000000000 0.42572860592035 18.998 > 49 50 F 0.72654972615210 0.37500000000000 0.42572860592035 18.998 > 49 51 F 0.22654972615210 0.87500000000000 0.42572860592035 18.998 > 49 52 F 0.72654972615210 0.87500000000000 0.42572860592035 18.998 > 49 53 F 0.27345027384790 0.12500000000000 0.57427139407965 18.998 > 53 54 F 0.77345027384790 0.12500000000000 0.57427139407965 18.998 > 53 55 F 0.27345027384790 0.62500000000000 0.57427139407965 18.998 > 53 56 F 0.77345027384790 0.62500000000000 0.57427139407965 18.998 > 53 57 F 0.02345027384790 0.12500000000000 0.92572860592035 18.998 > 57 58 F 0.52345027384790 0.12500000000000 0.92572860592035 18.998 > 57 59 F 0.02345027384790 0.62500000000000 0.92572860592035 18.998 > 57 60 F 0.52345027384790 0.62500000000000 0.92572860592035 18.998 > 57 61 F 0.47654972615210 0.37500000000000 0.07427139407965 18.998 > 61 62 F 0.97654972615210 0.37500000000000 0.07427139407965 18.998 > 61 63 F 0.47654972615210 0.87500000000000 0.07427139407965 18.998 > 61 64 F 0.97654972615210 0.87500000000000 0.07427139407965 18.998 > 61 65 P 0.12373035054291 0.12500000000000 0.91656750004827 30.974 > 65 66 P 0.62373035054291 0.12500000000000 0.91656750004827 30.974 > 65 67 P 0.12373035054291 0.62500000000000 0.91656750004827 30.974 > 65 68 P 0.62373035054291 0.62500000000000 0.91656750004827 30.974 > 65 69 P 0.37626964945709 0.37500000000000 0.08343249995173 30.974 > 69 70 P 0.87626964945709 0.37500000000000 0.08343249995173 30.974 > 69 71 P 0.37626964945709 0.87500000000000 0.08343249995173 30.974 > 69 72 P 0.87626964945709 0.87500000000000 0.08343249995173 30.974 > 69 73 P 0.37373035054291 0.12500000000000 0.58343249995173 30.974 > 73 74 P 0.87373035054291 0.12500000000000 0.58343249995173 30.974 > 73 75 P 0.37373035054291 0.62500000000000 0.58343249995173 30.974 > 73 76 P 0.87373035054291 0.62500000000000 0.58343249995173 30.974 > 73 77 P 0.12626964945709 0.37500000000000 0.41656750004827 30.974 > 77 78 P 0.62626964945709 0.37500000000000 0.41656750004827 30.974 > 77 79 P 0.12626964945709 0.87500000000000 0.41656750004827 30.974 > 77 80 P 0.62626964945709 0.87500000000000 0.41656750004827 30.974 > 77 81 Cs 0.49947965788312 0.12500000000000 0.21373446874305 132.905 > 81 82 Cs 0.99947965788312 0.12500000000000 0.21373446874305 132.905 > 81 83 Cs 0.49947965788312 0.62500000000000 0.21373446874305 132.905 > 81 84 Cs 0.99947965788312 0.62500000000000 0.21373446874305 132.905 > 81 85 Cs 0.00052034211688 0.37500000000000 0.78626553125695 132.905 > 85 86 Cs 0.50052034211688 0.37500000000000 0.78626553125695 132.905 > 85 87 Cs 0.00052034211688 0.87500000000000 0.78626553125695 132.905 > 85 88 Cs 0.50052034211688 0.87500000000000 0.78626553125695 132.905 > 85 89 Cs 0.24947965788312 0.12500000000000 0.28626553125695 132.905 > 89 90 Cs 0.74947965788312 0.12500000000000 0.28626553125695 132.905 > 89 91 Cs 0.24947965788312 0.62500000000000 0.28626553125695 132.905 > 89 92 Cs 0.74947965788312 0.62500000000000 0.28626553125695 132.905 > 89 93 Cs 0.25052034211688 0.37500000000000 0.71373446874305 132.905 > 93 94 Cs 0.75052034211688 0.37500000000000 0.71373446874305 132.905 > 93 95 Cs 0.25052034211688 0.87500000000000 0.71373446874305 132.905 > 93 96 Cs 0.75052034211688 0.87500000000000 0.71373446874305 132.905 > 93 97 Cs 0.08566395834336 0.12500000000000 0.58255364098353 132.905 > 97 98 Cs 0.58566395834336 0.12500000000000 0.58255364098353 132.905 > 97 99 Cs 0.08566395834336 0.62500000000000 0.58255364098353 132.905 > 97 100 Cs 0.58566395834336 0.62500000000000 0.58255364098353 132.905 > 97 101 Cs 0.41433604165664 0.37500000000000 0.41744635901647 132.905 > 101 102 Cs 0.91433604165664 0.37500000000000 0.41744635901647 132.905 > 101 103 Cs 0.41433604165664 0.87500000000000 0.41744635901647 132.905 > 101 104 Cs 0.91433604165664 0.87500000000000 0.41744635901647 132.905 > 101 105 Cs 0.33566395834336 0.12500000000000 0.91744635901647 132.905 > 105 106 Cs 0.83566395834336 0.12500000000000 0.91744635901647 132.905 > 105 107 Cs 0.33566395834336 0.62500000000000 0.91744635901647 132.905 > 105 108 Cs 0.83566395834336 0.62500000000000 0.91744635901647 132.905 > 105 109 Cs 0.16433604165664 0.37500000000000 0.08255364098353 132.905 > 109 110 Cs 0.66433604165664 0.37500000000000 0.08255364098353 132.905 > 109 111 Cs 0.16433604165664 0.87500000000000 0.08255364098353 132.905 > 109 112 Cs 0.66433604165664 0.87500000000000 0.08255364098353 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4792055 0.0000000 0.0000000 0.0000000 2.5784632 0.0000000 0.0000000 0.0000000 2.5588419 -------------------------- Born effective charges -------------------------- 1 O -1.1727288 0.0000000 -0.2252854 0.0000000 -1.3374416 0.0000000 -0.1276442 0.0000000 -2.0886422 2 O -1.1727288 0.0000000 -0.2252854 0.0000000 -1.3374416 0.0000000 -0.1276442 0.0000000 -2.0886422 3 O -1.1727288 0.0000000 0.2252854 0.0000000 -1.3374416 0.0000000 0.1276442 0.0000000 -2.0886422 4 O -1.1727288 0.0000000 0.2252854 0.0000000 -1.3374416 0.0000000 0.1276442 0.0000000 -2.0886422 5 O -1.1318990 0.1444655 0.0340789 0.0858606 -1.9606240 -0.3901352 -0.0316140 -0.3783983 -1.4947304 6 O -1.1318990 -0.1444655 0.0340789 -0.0858606 -1.9606240 0.3901352 -0.0316140 0.3783983 -1.4947304 7 O -1.1318990 -0.1444655 -0.0340789 -0.0858606 -1.9606240 -0.3901352 0.0316140 -0.3783983 -1.4947304 8 O -1.1318990 0.1444655 -0.0340789 0.0858606 -1.9606240 0.3901352 0.0316140 0.3783983 -1.4947304 9 O -1.1318990 0.1444655 0.0340789 0.0858606 -1.9606240 -0.3901352 -0.0316140 -0.3783983 -1.4947304 10 O -1.1318990 -0.1444655 0.0340789 -0.0858606 -1.9606240 0.3901352 -0.0316140 0.3783983 -1.4947304 11 O -1.1318990 -0.1444655 -0.0340789 -0.0858606 -1.9606240 -0.3901352 0.0316140 -0.3783983 -1.4947304 12 O -1.1318990 0.1444655 -0.0340789 0.0858606 -1.9606240 0.3901352 0.0316140 0.3783983 -1.4947304 13 F -1.8580410 0.0000000 -0.0930084 0.0000000 -0.6586085 0.0000000 -0.0883354 0.0000000 -0.7264870 14 F -1.8580410 0.0000000 -0.0930084 0.0000000 -0.6586085 0.0000000 -0.0883354 0.0000000 -0.7264870 15 F -1.8580410 0.0000000 0.0930084 0.0000000 -0.6586085 0.0000000 0.0883354 0.0000000 -0.7264870 16 F -1.8580410 0.0000000 0.0930084 0.0000000 -0.6586085 0.0000000 0.0883354 0.0000000 -0.7264870 17 P 2.5691686 0.0000000 0.0539144 0.0000000 3.1650330 0.0000000 0.0529138 0.0000000 3.0626068 18 P 2.5691686 0.0000000 0.0539144 0.0000000 3.1650330 0.0000000 0.0529138 0.0000000 3.0626068 19 P 2.5691686 0.0000000 -0.0539144 0.0000000 3.1650330 0.0000000 -0.0529138 0.0000000 3.0626068 20 P 2.5691686 0.0000000 -0.0539144 0.0000000 3.1650330 0.0000000 -0.0529138 0.0000000 3.0626068 21 Cs 1.4944717 0.0000000 0.0008854 0.0000000 1.3214080 0.0000000 0.0265455 0.0000000 1.3860379 22 Cs 1.4944717 0.0000000 0.0008854 0.0000000 1.3214080 0.0000000 0.0265455 0.0000000 1.3860379 23 Cs 1.4944717 0.0000000 -0.0008854 0.0000000 1.3214080 0.0000000 -0.0265455 0.0000000 1.3860379 24 Cs 1.4944717 0.0000000 -0.0008854 0.0000000 1.3214080 0.0000000 -0.0265455 0.0000000 1.3860379 25 Cs 1.2309275 0.0000000 0.0575186 0.0000000 1.4308572 0.0000000 0.0657719 0.0000000 1.3559452 26 Cs 1.2309275 0.0000000 0.0575186 0.0000000 1.4308572 0.0000000 0.0657719 0.0000000 1.3559452 27 Cs 1.2309275 0.0000000 -0.0575186 0.0000000 1.4308572 0.0000000 -0.0657719 0.0000000 1.3559452 28 Cs 1.2309275 0.0000000 -0.0575186 0.0000000 1.4308572 0.0000000 -0.0657719 0.0000000 1.3559452 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 97, 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: -0.00000008 (yzy) -0.00000008 (yzy) -0.00000008 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zx) -0.00000001 (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 21:49:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:49:42]------------------------- Compiled with OpenMP support (max 48 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.285012990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.330350480000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.938659780000000 Atomic positions (fractional): 1 O 0.69931152893995 0.75000000000000 0.95028963949955 15.999 2 O 0.30068847106005 0.25000000000000 0.04971036050045 15.999 3 O 0.80068847106005 0.25000000000000 0.45028963949955 15.999 4 O 0.19931152893995 0.75000000000000 0.54971036050045 15.999 5 O 0.71700127917550 0.95282648667067 0.15260754341210 15.999 6 O 0.28299872082450 0.45282648667066 0.84739245658790 15.999 7 O 0.21700127917550 0.54717351332933 0.34739245658790 15.999 8 O 0.78299872082450 0.04717351332933 0.65260754341210 15.999 9 O 0.28299872082450 0.04717351332933 0.84739245658790 15.999 10 O 0.71700127917550 0.54717351332933 0.15260754341210 15.999 11 O 0.78299872082450 0.45282648667066 0.65260754341210 15.999 12 O 0.21700127917550 0.95282648667067 0.34739245658790 15.999 13 F 0.45309945230419 0.75000000000000 0.42572860592035 18.998 14 F 0.54690054769581 0.25000000000000 0.57427139407965 18.998 15 F 0.04690054769581 0.25000000000000 0.92572860592035 18.998 16 F 0.95309945230419 0.75000000000000 0.07427139407965 18.998 17 P 0.24746070108582 0.25000000000000 0.91656750004827 30.974 18 P 0.75253929891418 0.75000000000000 0.08343249995173 30.974 19 P 0.74746070108582 0.25000000000000 0.58343249995173 30.974 20 P 0.25253929891418 0.75000000000000 0.41656750004827 30.974 21 Cs 0.99895931576624 0.25000000000000 0.21373446874305 132.905 22 Cs 0.00104068423376 0.75000000000000 0.78626553125695 132.905 23 Cs 0.49895931576624 0.25000000000000 0.28626553125695 132.905 24 Cs 0.50104068423376 0.75000000000000 0.71373446874305 132.905 25 Cs 0.17132791668672 0.25000000000000 0.58255364098353 132.905 26 Cs 0.82867208331328 0.75000000000000 0.41744635901647 132.905 27 Cs 0.67132791668672 0.25000000000000 0.91744635901647 132.905 28 Cs 0.32867208331328 0.75000000000000 0.08255364098353 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.570025980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.660700960000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.938659780000000 Atomic positions (fractional): 1 O 0.34965576446998 0.37500000000000 0.95028963949955 15.999 > 1 2 O 0.84965576446998 0.37500000000000 0.95028963949955 15.999 > 1 3 O 0.34965576446998 0.87500000000000 0.95028963949955 15.999 > 1 4 O 0.84965576446998 0.87500000000000 0.95028963949955 15.999 > 1 5 O 0.15034423553002 0.12500000000000 0.04971036050045 15.999 > 5 6 O 0.65034423553002 0.12500000000000 0.04971036050045 15.999 > 5 7 O 0.15034423553002 0.62500000000000 0.04971036050045 15.999 > 5 8 O 0.65034423553002 0.62500000000000 0.04971036050045 15.999 > 5 9 O 0.40034423553002 0.12500000000000 0.45028963949955 15.999 > 9 10 O 0.90034423553002 0.12500000000000 0.45028963949955 15.999 > 9 11 O 0.40034423553002 0.62500000000000 0.45028963949955 15.999 > 9 12 O 0.90034423553002 0.62500000000000 0.45028963949955 15.999 > 9 13 O 0.09965576446998 0.37500000000000 0.54971036050045 15.999 > 13 14 O 0.59965576446998 0.37500000000000 0.54971036050045 15.999 > 13 15 O 0.09965576446998 0.87500000000000 0.54971036050045 15.999 > 13 16 O 0.59965576446998 0.87500000000000 0.54971036050045 15.999 > 13 17 O 0.35850063958775 0.47641324333533 0.15260754341210 15.999 > 17 18 O 0.85850063958775 0.47641324333533 0.15260754341210 15.999 > 17 19 O 0.35850063958775 0.97641324333533 0.15260754341210 15.999 > 17 20 O 0.85850063958775 0.97641324333533 0.15260754341210 15.999 > 17 21 O 0.14149936041225 0.22641324333533 0.84739245658790 15.999 > 21 22 O 0.64149936041225 0.22641324333533 0.84739245658790 15.999 > 21 23 O 0.14149936041225 0.72641324333533 0.84739245658790 15.999 > 21 24 O 0.64149936041225 0.72641324333533 0.84739245658790 15.999 > 21 25 O 0.10850063958775 0.27358675666467 0.34739245658790 15.999 > 25 26 O 0.60850063958775 0.27358675666467 0.34739245658790 15.999 > 25 27 O 0.10850063958775 0.77358675666467 0.34739245658790 15.999 > 25 28 O 0.60850063958775 0.77358675666467 0.34739245658790 15.999 > 25 29 O 0.39149936041225 0.02358675666467 0.65260754341210 15.999 > 29 30 O 0.89149936041225 0.02358675666467 0.65260754341210 15.999 > 29 31 O 0.39149936041225 0.52358675666467 0.65260754341210 15.999 > 29 32 O 0.89149936041225 0.52358675666467 0.65260754341210 15.999 > 29 33 O 0.14149936041225 0.02358675666467 0.84739245658790 15.999 > 33 34 O 0.64149936041225 0.02358675666467 0.84739245658790 15.999 > 33 35 O 0.14149936041225 0.52358675666467 0.84739245658790 15.999 > 33 36 O 0.64149936041225 0.52358675666467 0.84739245658790 15.999 > 33 37 O 0.35850063958775 0.27358675666467 0.15260754341210 15.999 > 37 38 O 0.85850063958775 0.27358675666467 0.15260754341210 15.999 > 37 39 O 0.35850063958775 0.77358675666467 0.15260754341210 15.999 > 37 40 O 0.85850063958775 0.77358675666467 0.15260754341210 15.999 > 37 41 O 0.39149936041225 0.22641324333533 0.65260754341210 15.999 > 41 42 O 0.89149936041225 0.22641324333533 0.65260754341210 15.999 > 41 43 O 0.39149936041225 0.72641324333533 0.65260754341210 15.999 > 41 44 O 0.89149936041225 0.72641324333533 0.65260754341210 15.999 > 41 45 O 0.10850063958775 0.47641324333533 0.34739245658790 15.999 > 45 46 O 0.60850063958775 0.47641324333533 0.34739245658790 15.999 > 45 47 O 0.10850063958775 0.97641324333533 0.34739245658790 15.999 > 45 48 O 0.60850063958775 0.97641324333533 0.34739245658790 15.999 > 45 49 F 0.22654972615210 0.37500000000000 0.42572860592035 18.998 > 49 50 F 0.72654972615210 0.37500000000000 0.42572860592035 18.998 > 49 51 F 0.22654972615210 0.87500000000000 0.42572860592035 18.998 > 49 52 F 0.72654972615210 0.87500000000000 0.42572860592035 18.998 > 49 53 F 0.27345027384790 0.12500000000000 0.57427139407965 18.998 > 53 54 F 0.77345027384790 0.12500000000000 0.57427139407965 18.998 > 53 55 F 0.27345027384790 0.62500000000000 0.57427139407965 18.998 > 53 56 F 0.77345027384790 0.62500000000000 0.57427139407965 18.998 > 53 57 F 0.02345027384790 0.12500000000000 0.92572860592035 18.998 > 57 58 F 0.52345027384790 0.12500000000000 0.92572860592035 18.998 > 57 59 F 0.02345027384790 0.62500000000000 0.92572860592035 18.998 > 57 60 F 0.52345027384790 0.62500000000000 0.92572860592035 18.998 > 57 61 F 0.47654972615210 0.37500000000000 0.07427139407965 18.998 > 61 62 F 0.97654972615210 0.37500000000000 0.07427139407965 18.998 > 61 63 F 0.47654972615210 0.87500000000000 0.07427139407965 18.998 > 61 64 F 0.97654972615210 0.87500000000000 0.07427139407965 18.998 > 61 65 P 0.12373035054291 0.12500000000000 0.91656750004827 30.974 > 65 66 P 0.62373035054291 0.12500000000000 0.91656750004827 30.974 > 65 67 P 0.12373035054291 0.62500000000000 0.91656750004827 30.974 > 65 68 P 0.62373035054291 0.62500000000000 0.91656750004827 30.974 > 65 69 P 0.37626964945709 0.37500000000000 0.08343249995173 30.974 > 69 70 P 0.87626964945709 0.37500000000000 0.08343249995173 30.974 > 69 71 P 0.37626964945709 0.87500000000000 0.08343249995173 30.974 > 69 72 P 0.87626964945709 0.87500000000000 0.08343249995173 30.974 > 69 73 P 0.37373035054291 0.12500000000000 0.58343249995173 30.974 > 73 74 P 0.87373035054291 0.12500000000000 0.58343249995173 30.974 > 73 75 P 0.37373035054291 0.62500000000000 0.58343249995173 30.974 > 73 76 P 0.87373035054291 0.62500000000000 0.58343249995173 30.974 > 73 77 P 0.12626964945709 0.37500000000000 0.41656750004827 30.974 > 77 78 P 0.62626964945709 0.37500000000000 0.41656750004827 30.974 > 77 79 P 0.12626964945709 0.87500000000000 0.41656750004827 30.974 > 77 80 P 0.62626964945709 0.87500000000000 0.41656750004827 30.974 > 77 81 Cs 0.49947965788312 0.12500000000000 0.21373446874305 132.905 > 81 82 Cs 0.99947965788312 0.12500000000000 0.21373446874305 132.905 > 81 83 Cs 0.49947965788312 0.62500000000000 0.21373446874305 132.905 > 81 84 Cs 0.99947965788312 0.62500000000000 0.21373446874305 132.905 > 81 85 Cs 0.00052034211688 0.37500000000000 0.78626553125695 132.905 > 85 86 Cs 0.50052034211688 0.37500000000000 0.78626553125695 132.905 > 85 87 Cs 0.00052034211688 0.87500000000000 0.78626553125695 132.905 > 85 88 Cs 0.50052034211688 0.87500000000000 0.78626553125695 132.905 > 85 89 Cs 0.24947965788312 0.12500000000000 0.28626553125695 132.905 > 89 90 Cs 0.74947965788312 0.12500000000000 0.28626553125695 132.905 > 89 91 Cs 0.24947965788312 0.62500000000000 0.28626553125695 132.905 > 89 92 Cs 0.74947965788312 0.62500000000000 0.28626553125695 132.905 > 89 93 Cs 0.25052034211688 0.37500000000000 0.71373446874305 132.905 > 93 94 Cs 0.75052034211688 0.37500000000000 0.71373446874305 132.905 > 93 95 Cs 0.25052034211688 0.87500000000000 0.71373446874305 132.905 > 93 96 Cs 0.75052034211688 0.87500000000000 0.71373446874305 132.905 > 93 97 Cs 0.08566395834336 0.12500000000000 0.58255364098353 132.905 > 97 98 Cs 0.58566395834336 0.12500000000000 0.58255364098353 132.905 > 97 99 Cs 0.08566395834336 0.62500000000000 0.58255364098353 132.905 > 97 100 Cs 0.58566395834336 0.62500000000000 0.58255364098353 132.905 > 97 101 Cs 0.41433604165664 0.37500000000000 0.41744635901647 132.905 > 101 102 Cs 0.91433604165664 0.37500000000000 0.41744635901647 132.905 > 101 103 Cs 0.41433604165664 0.87500000000000 0.41744635901647 132.905 > 101 104 Cs 0.91433604165664 0.87500000000000 0.41744635901647 132.905 > 101 105 Cs 0.33566395834336 0.12500000000000 0.91744635901647 132.905 > 105 106 Cs 0.83566395834336 0.12500000000000 0.91744635901647 132.905 > 105 107 Cs 0.33566395834336 0.62500000000000 0.91744635901647 132.905 > 105 108 Cs 0.83566395834336 0.62500000000000 0.91744635901647 132.905 > 105 109 Cs 0.16433604165664 0.37500000000000 0.08255364098353 132.905 > 109 110 Cs 0.66433604165664 0.37500000000000 0.08255364098353 132.905 > 109 111 Cs 0.16433604165664 0.87500000000000 0.08255364098353 132.905 > 109 112 Cs 0.66433604165664 0.87500000000000 0.08255364098353 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4792055 0.0000000 0.0000000 0.0000000 2.5784632 0.0000000 0.0000000 0.0000000 2.5588419 -------------------------- Born effective charges -------------------------- 1 O -1.1727288 0.0000000 -0.2252854 0.0000000 -1.3374416 0.0000000 -0.1276442 0.0000000 -2.0886422 2 O -1.1727288 0.0000000 -0.2252854 0.0000000 -1.3374416 0.0000000 -0.1276442 0.0000000 -2.0886422 3 O -1.1727288 0.0000000 0.2252854 0.0000000 -1.3374416 0.0000000 0.1276442 0.0000000 -2.0886422 4 O -1.1727288 0.0000000 0.2252854 0.0000000 -1.3374416 0.0000000 0.1276442 0.0000000 -2.0886422 5 O -1.1318990 0.1444655 0.0340789 0.0858606 -1.9606240 -0.3901352 -0.0316140 -0.3783983 -1.4947304 6 O -1.1318990 -0.1444655 0.0340789 -0.0858606 -1.9606240 0.3901352 -0.0316140 0.3783983 -1.4947304 7 O -1.1318990 -0.1444655 -0.0340789 -0.0858606 -1.9606240 -0.3901352 0.0316140 -0.3783983 -1.4947304 8 O -1.1318990 0.1444655 -0.0340789 0.0858606 -1.9606240 0.3901352 0.0316140 0.3783983 -1.4947304 9 O -1.1318990 0.1444655 0.0340789 0.0858606 -1.9606240 -0.3901352 -0.0316140 -0.3783983 -1.4947304 10 O -1.1318990 -0.1444655 0.0340789 -0.0858606 -1.9606240 0.3901352 -0.0316140 0.3783983 -1.4947304 11 O -1.1318990 -0.1444655 -0.0340789 -0.0858606 -1.9606240 -0.3901352 0.0316140 -0.3783983 -1.4947304 12 O -1.1318990 0.1444655 -0.0340789 0.0858606 -1.9606240 0.3901352 0.0316140 0.3783983 -1.4947304 13 F -1.8580410 0.0000000 -0.0930084 0.0000000 -0.6586085 0.0000000 -0.0883354 0.0000000 -0.7264870 14 F -1.8580410 0.0000000 -0.0930084 0.0000000 -0.6586085 0.0000000 -0.0883354 0.0000000 -0.7264870 15 F -1.8580410 0.0000000 0.0930084 0.0000000 -0.6586085 0.0000000 0.0883354 0.0000000 -0.7264870 16 F -1.8580410 0.0000000 0.0930084 0.0000000 -0.6586085 0.0000000 0.0883354 0.0000000 -0.7264870 17 P 2.5691686 0.0000000 0.0539144 0.0000000 3.1650330 0.0000000 0.0529138 0.0000000 3.0626068 18 P 2.5691686 0.0000000 0.0539144 0.0000000 3.1650330 0.0000000 0.0529138 0.0000000 3.0626068 19 P 2.5691686 0.0000000 -0.0539144 0.0000000 3.1650330 0.0000000 -0.0529138 0.0000000 3.0626068 20 P 2.5691686 0.0000000 -0.0539144 0.0000000 3.1650330 0.0000000 -0.0529138 0.0000000 3.0626068 21 Cs 1.4944717 0.0000000 0.0008854 0.0000000 1.3214080 0.0000000 0.0265455 0.0000000 1.3860379 22 Cs 1.4944717 0.0000000 0.0008854 0.0000000 1.3214080 0.0000000 0.0265455 0.0000000 1.3860379 23 Cs 1.4944717 0.0000000 -0.0008854 0.0000000 1.3214080 0.0000000 -0.0265455 0.0000000 1.3860379 24 Cs 1.4944717 0.0000000 -0.0008854 0.0000000 1.3214080 0.0000000 -0.0265455 0.0000000 1.3860379 25 Cs 1.2309275 0.0000000 0.0575186 0.0000000 1.4308572 0.0000000 0.0657719 0.0000000 1.3559452 26 Cs 1.2309275 0.0000000 0.0575186 0.0000000 1.4308572 0.0000000 0.0657719 0.0000000 1.3559452 27 Cs 1.2309275 0.0000000 -0.0575186 0.0000000 1.4308572 0.0000000 -0.0657719 0.0000000 1.3559452 28 Cs 1.2309275 0.0000000 -0.0575186 0.0000000 1.4308572 0.0000000 -0.0657719 0.0000000 1.3559452 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (yzy) -0.00000008 (yzy) -0.00000008 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 8 5 ] 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: 0.50, Number of G-points: 313, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.780 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.518 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.980 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 10.179 ( 0.000 0.000 0.000) 0.000 10.231 ( 0.000 0.000 0.000) 0.000 10.242 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.322 ( 0.000 0.000 0.000) 0.000 10.331 ( 0.000 0.000 0.000) 0.000 10.338 ( 0.000 0.000 0.000) 0.000 10.497 ( 0.000 0.000 0.000) 0.000 14.565 ( 0.000 0.000 0.000) 0.000 14.612 ( 0.000 0.000 0.000) 0.000 14.617 ( 0.000 0.000 0.000) 0.000 14.642 ( 0.000 0.000 0.000) 0.000 14.858 ( 0.000 0.000 0.000) 0.000 14.891 ( 0.000 0.000 0.000) 0.000 14.902 ( 0.000 0.000 0.000) 0.000 14.917 ( 0.000 0.000 0.000) 0.000 14.964 ( 0.000 0.000 0.000) 0.000 14.983 ( 0.000 0.000 0.000) 0.000 15.137 ( 0.000 0.000 0.000) 0.000 15.162 ( 0.000 0.000 0.000) 0.000 19.095 ( 0.000 0.000 0.000) 0.000 19.342 ( 0.000 0.000 0.000) 0.000 19.481 ( 0.000 0.000 0.000) 0.000 19.826 ( 0.000 0.000 0.000) 0.000 28.545 ( 0.000 0.000 0.000) 0.000 28.561 ( 0.000 0.000 0.000) 0.000 28.637 ( 0.000 0.000 0.000) 0.000 28.710 ( 0.000 0.000 0.000) 0.000 33.147 ( 0.000 0.000 0.000) 0.000 33.174 ( 0.000 0.000 0.000) 0.000 33.332 ( 0.000 0.000 0.000) 0.000 33.344 ( 0.000 0.000 0.000) 0.000 33.351 ( 0.000 0.000 0.000) 0.000 33.368 ( 0.000 0.000 0.000) 0.000 33.392 ( 0.000 0.000 0.000) 0.000 34.346 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 10.882 0.000 0.000) 10.882 0.309 ( 15.162 0.000 0.000) 15.162 0.615 ( 29.654 0.000 0.000) 29.654 0.769 ( -1.203 0.000 0.000) 1.203 1.071 ( 4.900 0.000 0.000) 4.900 1.088 ( 2.563 0.000 0.000) 2.563 1.291 ( -2.526 0.000 0.000) 2.526 1.375 ( 3.329 0.000 0.000) 3.329 1.396 ( -4.943 0.000 0.000) 4.943 1.463 ( -2.549 0.000 0.000) 2.549 1.463 ( 0.823 0.000 0.000) 0.823 1.486 ( -0.134 0.000 0.000) 0.134 1.499 ( 0.155 0.000 0.000) 0.155 1.589 ( 3.349 0.000 0.000) 3.349 1.647 ( 2.053 0.000 0.000) 2.053 1.700 ( 2.203 0.000 0.000) 2.203 1.764 ( 1.505 0.000 0.000) 1.505 1.835 ( -0.336 0.000 0.000) 0.336 1.849 ( 4.035 0.000 0.000) 4.035 1.907 ( -1.185 0.000 0.000) 1.185 2.005 ( 4.508 0.000 0.000) 4.508 2.075 ( 0.375 0.000 0.000) 0.375 2.082 ( -5.171 0.000 0.000) 5.171 2.193 ( -1.758 0.000 0.000) 1.758 2.224 ( 1.396 0.000 0.000) 1.396 2.274 ( 1.938 0.000 0.000) 1.938 2.396 ( -0.172 0.000 0.000) 0.172 2.413 ( -1.213 0.000 0.000) 1.213 2.418 ( -3.958 0.000 0.000) 3.958 2.478 ( -10.053 0.000 0.000) 10.053 2.537 ( -0.400 0.000 0.000) 0.400 2.643 ( -4.334 0.000 0.000) 4.334 2.680 ( 1.352 0.000 0.000) 1.352 2.747 ( -0.011 0.000 0.000) 0.011 2.776 ( 0.835 0.000 0.000) 0.835 2.796 ( 0.322 0.000 0.000) 0.322 2.894 ( 3.577 0.000 0.000) 3.577 2.939 ( 4.136 0.000 0.000) 4.136 2.985 ( 0.519 0.000 0.000) 0.519 3.014 ( 0.007 0.000 0.000) 0.007 3.108 ( -0.250 0.000 0.000) 0.250 3.123 ( -0.863 0.000 0.000) 0.863 3.139 ( -0.748 0.000 0.000) 0.748 3.153 ( -1.295 0.000 0.000) 1.295 3.452 ( 3.741 0.000 0.000) 3.741 3.805 ( 7.569 0.000 0.000) 7.569 3.914 ( -3.636 0.000 0.000) 3.636 4.557 ( -4.959 0.000 0.000) 4.959 10.186 ( 0.673 0.000 0.000) 0.673 10.247 ( 0.572 0.000 0.000) 0.572 10.248 ( 0.440 0.000 0.000) 0.440 10.258 ( 2.528 0.000 0.000) 2.528 10.313 ( -1.563 0.000 0.000) 1.563 10.317 ( -0.543 0.000 0.000) 0.543 10.332 ( -0.637 0.000 0.000) 0.637 10.490 ( -0.808 0.000 0.000) 0.808 14.594 ( -1.453 0.000 0.000) 1.453 14.604 ( -1.160 0.000 0.000) 1.160 14.642 ( 0.060 0.000 0.000) 0.060 14.705 ( -0.359 0.000 0.000) 0.359 14.859 ( 0.114 0.000 0.000) 0.114 14.887 ( -0.374 0.000 0.000) 0.374 14.908 ( 0.564 0.000 0.000) 0.564 14.920 ( 0.317 0.000 0.000) 0.317 14.961 ( -0.296 0.000 0.000) 0.296 14.978 ( -0.486 0.000 0.000) 0.486 15.129 ( -0.788 0.000 0.000) 0.788 15.140 ( -1.865 0.000 0.000) 1.865 19.423 ( 7.147 0.000 0.000) 7.147 19.528 ( 4.177 0.000 0.000) 4.177 19.886 ( 5.746 0.000 0.000) 5.746 20.450 ( -2.305 0.000 0.000) 2.305 28.569 ( 0.771 0.000 0.000) 0.771 28.635 ( -0.220 0.000 0.000) 0.220 28.710 ( 0.040 0.000 0.000) 0.040 28.764 ( -0.710 0.000 0.000) 0.710 33.148 ( 0.144 0.000 0.000) 0.144 33.171 ( -0.250 0.000 0.000) 0.250 33.333 ( 0.108 0.000 0.000) 0.108 33.347 ( 0.346 0.000 0.000) 0.346 33.349 ( -0.130 0.000 0.000) 0.130 33.389 ( -0.292 0.000 0.000) 0.292 33.419 ( 4.957 0.000 0.000) 4.957 34.265 ( -8.212 0.000 0.000) 8.212 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.432 ( 9.843 0.000 0.000) 9.843 0.606 ( 14.289 0.000 0.000) 14.289 0.721 ( -3.818 0.000 0.000) 3.818 1.058 ( -1.372 0.000 0.000) 1.372 1.139 ( 2.123 0.000 0.000) 2.123 1.215 ( 21.863 0.000 0.000) 21.863 1.230 ( -3.091 0.000 0.000) 3.091 1.359 ( 3.479 0.000 0.000) 3.479 1.435 ( 0.024 0.000 0.000) 0.024 1.445 ( 3.029 0.000 0.000) 3.029 1.478 ( 0.360 0.000 0.000) 0.360 1.479 ( -0.744 0.000 0.000) 0.744 1.497 ( -0.258 0.000 0.000) 0.258 1.662 ( 3.955 0.000 0.000) 3.955 1.685 ( 1.545 0.000 0.000) 1.545 1.737 ( 0.661 0.000 0.000) 0.661 1.810 ( -2.362 0.000 0.000) 2.362 1.815 ( 3.368 0.000 0.000) 3.368 1.845 ( -5.319 0.000 0.000) 5.319 1.921 ( 2.717 0.000 0.000) 2.717 1.991 ( -2.759 0.000 0.000) 2.759 2.091 ( 1.227 0.000 0.000) 1.227 2.133 ( 7.541 0.000 0.000) 7.541 2.158 ( -1.762 0.000 0.000) 1.762 2.194 ( -15.954 0.000 0.000) 15.954 2.261 ( 2.176 0.000 0.000) 2.176 2.307 ( 1.015 0.000 0.000) 1.015 2.358 ( -3.438 0.000 0.000) 3.438 2.385 ( -1.250 0.000 0.000) 1.250 2.389 ( -0.562 0.000 0.000) 0.562 2.531 ( -0.170 0.000 0.000) 0.170 2.569 ( -2.755 0.000 0.000) 2.755 2.711 ( 1.561 0.000 0.000) 1.561 2.746 ( -0.182 0.000 0.000) 0.182 2.786 ( 0.249 0.000 0.000) 0.249 2.799 ( -0.147 0.000 0.000) 0.147 2.961 ( 2.716 0.000 0.000) 2.716 2.998 ( 0.634 0.000 0.000) 0.634 2.998 ( 1.360 0.000 0.000) 1.360 3.013 ( -0.110 0.000 0.000) 0.110 3.103 ( -0.133 0.000 0.000) 0.133 3.109 ( -0.304 0.000 0.000) 0.304 3.121 ( -0.964 0.000 0.000) 0.964 3.130 ( -0.965 0.000 0.000) 0.965 3.551 ( 5.896 0.000 0.000) 5.896 3.813 ( -6.122 0.000 0.000) 6.122 3.992 ( 10.516 0.000 0.000) 10.516 4.415 ( -8.921 0.000 0.000) 8.921 10.205 ( 1.274 0.000 0.000) 1.274 10.260 ( 0.769 0.000 0.000) 0.769 10.263 ( 0.948 0.000 0.000) 0.948 10.275 ( -2.031 0.000 0.000) 2.031 10.302 ( -0.832 0.000 0.000) 0.832 10.314 ( -1.054 0.000 0.000) 1.054 10.324 ( 3.783 0.000 0.000) 3.783 10.459 ( -2.254 0.000 0.000) 2.254 14.567 ( -1.030 0.000 0.000) 1.030 14.577 ( -1.289 0.000 0.000) 1.289 14.647 ( 0.562 0.000 0.000) 0.562 14.690 ( -1.093 0.000 0.000) 1.093 14.863 ( 0.264 0.000 0.000) 0.264 14.878 ( -0.462 0.000 0.000) 0.462 14.923 ( 0.942 0.000 0.000) 0.942 14.929 ( 0.538 0.000 0.000) 0.538 14.952 ( -0.515 0.000 0.000) 0.515 14.964 ( -0.865 0.000 0.000) 0.865 15.106 ( -1.210 0.000 0.000) 1.210 15.110 ( -0.957 0.000 0.000) 0.957 19.573 ( 6.465 0.000 0.000) 6.465 19.617 ( 3.798 0.000 0.000) 3.798 20.043 ( 9.299 0.000 0.000) 9.299 20.374 ( -5.425 0.000 0.000) 5.425 28.589 ( 1.161 0.000 0.000) 1.161 28.627 ( -0.566 0.000 0.000) 0.566 28.714 ( 0.357 0.000 0.000) 0.357 28.746 ( -1.050 0.000 0.000) 1.050 33.152 ( 0.263 0.000 0.000) 0.263 33.165 ( -0.330 0.000 0.000) 0.330 33.336 ( 0.200 0.000 0.000) 0.200 33.346 ( -0.221 0.000 0.000) 0.221 33.357 ( 0.576 0.000 0.000) 0.576 33.381 ( -0.525 0.000 0.000) 0.525 33.564 ( 9.408 0.000 0.000) 9.408 34.047 ( -12.614 0.000 0.000) 12.614 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -7.374 0.000 0.000) 7.374 0.608 ( 7.374 0.000 0.000) 7.374 0.876 ( -12.245 0.000 0.000) 12.245 0.876 ( 12.245 0.000 0.000) 12.245 1.177 ( -2.098 0.000 0.000) 2.098 1.177 ( 2.098 0.000 0.000) 2.098 1.452 ( -3.578 0.000 0.000) 3.578 1.452 ( 3.578 0.000 0.000) 3.578 1.455 ( -1.472 0.000 0.000) 1.472 1.455 ( 1.472 0.000 0.000) 1.472 1.484 ( -0.937 0.000 0.000) 0.937 1.484 ( 0.937 0.000 0.000) 0.937 1.648 ( -15.132 0.000 0.000) 15.132 1.648 ( 15.132 0.000 0.000) 15.132 1.725 ( -3.364 0.000 0.000) 3.364 1.725 ( 3.364 0.000 0.000) 3.364 1.744 ( -3.949 0.000 0.000) 3.949 1.744 ( 3.949 0.000 0.000) 3.949 1.911 ( -7.984 0.000 0.000) 7.984 1.911 ( 7.984 0.000 0.000) 7.984 1.960 ( -1.662 0.000 0.000) 1.662 1.960 ( 1.662 0.000 0.000) 1.662 2.122 ( -1.750 0.000 0.000) 1.750 2.122 ( 1.750 0.000 0.000) 1.750 2.272 ( -5.589 0.000 0.000) 5.589 2.272 ( 5.589 0.000 0.000) 5.589 2.302 ( -1.518 0.000 0.000) 1.518 2.302 ( 1.518 0.000 0.000) 1.518 2.377 ( -0.420 0.000 0.000) 0.420 2.377 ( 0.420 0.000 0.000) 0.420 2.535 ( -0.742 0.000 0.000) 0.742 2.535 ( 0.742 0.000 0.000) 0.742 2.736 ( -0.870 0.000 0.000) 0.870 2.736 ( 0.870 0.000 0.000) 0.870 2.792 ( -0.407 0.000 0.000) 0.407 2.792 ( 0.407 0.000 0.000) 0.407 2.999 ( -1.026 0.000 0.000) 1.026 2.999 ( 1.026 0.000 0.000) 1.026 3.008 ( -0.373 0.000 0.000) 0.373 3.008 ( 0.373 0.000 0.000) 0.373 3.106 ( -0.464 0.000 0.000) 0.464 3.106 ( 0.464 0.000 0.000) 0.464 3.114 ( -0.630 0.000 0.000) 0.630 3.114 ( 0.630 0.000 0.000) 0.630 3.680 ( -6.756 0.000 0.000) 6.756 3.680 ( 6.756 0.000 0.000) 6.756 4.211 ( -10.898 0.000 0.000) 10.898 4.211 ( 10.898 0.000 0.000) 10.898 10.236 ( -1.783 0.000 0.000) 1.783 10.236 ( 1.783 0.000 0.000) 1.783 10.275 ( -0.379 0.000 0.000) 0.379 10.275 ( 0.379 0.000 0.000) 0.379 10.294 ( -0.614 0.000 0.000) 0.614 10.294 ( 0.614 0.000 0.000) 0.614 10.400 ( -3.522 0.000 0.000) 3.522 10.400 ( 3.522 0.000 0.000) 3.522 14.559 ( -0.334 0.000 0.000) 0.334 14.559 ( 0.334 0.000 0.000) 0.334 14.666 ( -1.201 0.000 0.000) 1.201 14.666 ( 1.201 0.000 0.000) 1.201 14.869 ( -0.388 0.000 0.000) 0.388 14.869 ( 0.388 0.000 0.000) 0.388 14.940 ( -0.371 0.000 0.000) 0.371 14.940 ( 0.371 0.000 0.000) 0.371 14.945 ( -0.804 0.000 0.000) 0.804 14.945 ( 0.804 0.000 0.000) 0.804 15.096 ( -0.240 0.000 0.000) 0.240 15.096 ( 0.240 0.000 0.000) 0.240 19.651 ( -0.951 0.000 0.000) 0.951 19.651 ( 0.951 0.000 0.000) 0.951 20.230 ( -8.658 0.000 0.000) 8.658 20.230 ( 8.658 0.000 0.000) 8.658 28.612 ( -0.999 0.000 0.000) 0.999 28.612 ( 0.999 0.000 0.000) 0.999 28.726 ( -0.844 0.000 0.000) 0.844 28.726 ( 0.844 0.000 0.000) 0.844 33.158 ( -0.330 0.000 0.000) 0.330 33.158 ( 0.330 0.000 0.000) 0.330 33.341 ( -0.245 0.000 0.000) 0.245 33.341 ( 0.245 0.000 0.000) 0.245 33.369 ( -0.635 0.000 0.000) 0.635 33.369 ( 0.635 0.000 0.000) 0.635 33.788 ( -12.507 0.000 0.000) 12.507 33.788 ( 12.507 0.000 0.000) 12.507 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 12.041 0.000) 12.041 0.326 ( 0.000 16.051 0.000) 16.051 0.604 ( 0.000 27.297 0.000) 27.297 0.839 ( 0.000 5.702 0.000) 5.702 1.015 ( 0.000 1.616 0.000) 1.616 1.088 ( 0.000 2.946 0.000) 2.946 1.325 ( 0.000 -0.611 0.000) 0.611 1.348 ( 0.000 1.110 0.000) 1.110 1.431 ( 0.000 -2.219 0.000) 2.219 1.434 ( 0.000 -1.595 0.000) 1.595 1.502 ( 0.000 0.749 0.000) 0.749 1.536 ( 0.000 1.594 0.000) 1.594 1.548 ( 0.000 2.081 0.000) 2.081 1.591 ( 0.000 7.576 0.000) 7.576 1.633 ( 0.000 1.270 0.000) 1.270 1.646 ( 0.000 -2.608 0.000) 2.608 1.725 ( 0.000 -2.689 0.000) 2.689 1.811 ( 0.000 2.999 0.000) 2.999 1.845 ( 0.000 0.481 0.000) 0.481 1.893 ( 0.000 -2.045 0.000) 2.045 1.964 ( 0.000 2.347 0.000) 2.347 2.067 ( 0.000 -6.113 0.000) 6.113 2.231 ( 0.000 4.725 0.000) 4.725 2.255 ( 0.000 4.101 0.000) 4.101 2.261 ( 0.000 3.067 0.000) 3.067 2.266 ( 0.000 2.108 0.000) 2.108 2.424 ( 0.000 0.455 0.000) 0.455 2.433 ( 0.000 3.252 0.000) 3.252 2.453 ( 0.000 -1.914 0.000) 1.914 2.540 ( 0.000 0.471 0.000) 0.471 2.574 ( 0.000 -2.338 0.000) 2.338 2.682 ( 0.000 -1.689 0.000) 1.689 2.753 ( 0.000 6.969 0.000) 6.969 2.760 ( 0.000 1.105 0.000) 1.105 2.783 ( 0.000 0.316 0.000) 0.316 2.807 ( 0.000 4.095 0.000) 4.095 2.852 ( 0.000 0.370 0.000) 0.370 2.865 ( 0.000 -0.154 0.000) 0.154 3.027 ( 0.000 -1.146 0.000) 1.146 3.093 ( 0.000 8.819 0.000) 8.819 3.129 ( 0.000 -0.367 0.000) 0.367 3.156 ( 0.000 4.481 0.000) 4.481 3.157 ( 0.000 -1.191 0.000) 1.191 3.193 ( 0.000 4.261 0.000) 4.261 3.371 ( 0.000 -3.817 0.000) 3.817 3.664 ( 0.000 -5.489 0.000) 5.489 3.878 ( 0.000 -8.556 0.000) 8.556 4.595 ( 0.000 -5.503 0.000) 5.503 10.175 ( 0.000 -0.190 0.000) 0.190 10.227 ( 0.000 -0.364 0.000) 0.364 10.268 ( 0.000 1.696 0.000) 1.696 10.271 ( 0.000 1.599 0.000) 1.599 10.310 ( 0.000 -1.111 0.000) 1.111 10.332 ( 0.000 1.035 0.000) 1.035 10.346 ( 0.000 0.675 0.000) 0.675 10.516 ( 0.000 1.819 0.000) 1.819 14.564 ( 0.000 -0.080 0.000) 0.080 14.603 ( 0.000 -1.104 0.000) 1.104 14.609 ( 0.000 -0.246 0.000) 0.246 14.637 ( 0.000 -0.391 0.000) 0.391 14.860 ( 0.000 0.253 0.000) 0.253 14.885 ( 0.000 -1.393 0.000) 1.393 14.892 ( 0.000 0.154 0.000) 0.154 14.967 ( 0.000 -1.232 0.000) 1.232 14.996 ( 0.000 2.946 0.000) 2.946 15.158 ( 0.000 1.812 0.000) 1.812 15.187 ( 0.000 2.076 0.000) 2.076 15.238 ( 0.000 -0.132 0.000) 0.132 19.104 ( 0.000 0.995 0.000) 0.995 19.345 ( 0.000 0.361 0.000) 0.361 19.461 ( 0.000 -1.954 0.000) 1.954 19.791 ( 0.000 -3.473 0.000) 3.473 28.544 ( 0.000 -0.012 0.000) 0.012 28.563 ( 0.000 0.213 0.000) 0.213 28.633 ( 0.000 -0.441 0.000) 0.441 28.698 ( 0.000 -1.125 0.000) 1.125 33.140 ( 0.000 -0.611 0.000) 0.611 33.166 ( 0.000 -0.725 0.000) 0.725 33.340 ( 0.000 -2.000 0.000) 2.000 33.354 ( 0.000 1.622 0.000) 1.622 33.382 ( 0.000 2.238 0.000) 2.238 33.414 ( 0.000 1.999 0.000) 1.999 34.323 ( 0.000 -1.679 0.000) 1.679 34.733 ( 0.000 -0.790 0.000) 0.790 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 9.964 10.906 0.000) 14.772 0.445 ( 10.172 11.443 0.000) 15.311 0.807 ( 19.051 17.324 0.000) 25.751 0.843 ( -0.031 6.842 0.000) 6.842 1.080 ( 5.679 1.750 0.000) 5.942 1.107 ( 1.779 2.067 0.000) 2.727 1.297 ( -3.136 0.100 0.000) 3.138 1.387 ( -3.118 -0.564 0.000) 3.169 1.389 ( 3.611 1.322 0.000) 3.845 1.436 ( 0.369 -1.602 0.000) 1.644 1.503 ( 0.333 0.615 0.000) 0.699 1.508 ( -0.767 3.114 0.000) 3.207 1.588 ( -0.816 6.985 0.000) 7.032 1.591 ( 2.488 0.460 0.000) 2.531 1.655 ( 2.311 0.322 0.000) 2.333 1.675 ( 2.428 -2.356 0.000) 3.384 1.746 ( 0.741 -0.446 0.000) 0.865 1.790 ( -0.632 -0.992 0.000) 1.176 1.881 ( 2.327 0.711 0.000) 2.433 1.889 ( -0.683 -1.701 0.000) 1.833 2.007 ( 4.323 2.122 0.000) 4.816 2.025 ( -3.678 -4.946 0.000) 6.164 2.164 ( -2.423 6.118 0.000) 6.580 2.216 ( -2.962 1.424 0.000) 3.286 2.269 ( 1.073 4.090 0.000) 4.229 2.295 ( 1.021 1.695 0.000) 1.979 2.392 ( -2.418 -0.695 0.000) 2.516 2.430 ( -0.332 3.192 0.000) 3.209 2.449 ( -0.795 1.253 0.000) 1.484 2.477 ( -8.805 -0.014 0.000) 8.805 2.534 ( -0.245 0.370 0.000) 0.444 2.634 ( -3.381 -0.447 0.000) 3.410 2.728 ( -0.790 3.316 0.000) 3.409 2.766 ( 0.084 1.345 0.000) 1.348 2.805 ( 1.157 2.263 0.000) 2.541 2.806 ( 0.096 2.818 0.000) 2.820 2.897 ( 3.330 0.448 0.000) 3.360 2.909 ( 3.203 -0.741 0.000) 3.287 3.059 ( 0.447 1.102 0.000) 1.189 3.100 ( -0.317 -0.050 0.000) 0.321 3.103 ( 0.802 8.372 0.000) 8.411 3.136 ( -1.617 -0.930 0.000) 1.866 3.188 ( -0.532 4.064 0.000) 4.098 3.190 ( 1.101 5.331 0.000) 5.444 3.410 ( 3.582 -3.938 0.000) 5.324 3.746 ( 7.394 -5.670 0.000) 9.318 3.829 ( -3.992 -8.240 0.000) 9.156 4.515 ( -6.420 -4.506 0.000) 7.843 10.184 ( 0.841 -0.030 0.000) 0.842 10.248 ( 2.096 -0.538 0.000) 2.164 10.267 ( -0.233 0.616 0.000) 0.659 10.272 ( 0.292 1.626 0.000) 1.652 10.308 ( -0.137 0.354 0.000) 0.380 10.325 ( -0.597 1.118 0.000) 1.268 10.355 ( 0.121 1.553 0.000) 1.558 10.503 ( -1.366 1.346 0.000) 1.917 14.572 ( -0.359 -2.637 0.000) 2.662 14.592 ( -1.036 -1.064 0.000) 1.485 14.607 ( 0.412 -1.733 0.000) 1.782 14.634 ( -0.319 -0.594 0.000) 0.674 14.862 ( 0.156 0.259 0.000) 0.302 14.882 ( -0.690 0.210 0.000) 0.721 14.892 ( 0.618 -1.309 0.000) 1.448 14.961 ( -0.545 -1.194 0.000) 1.312 14.992 ( -0.342 2.855 0.000) 2.876 15.085 ( -6.236 6.335 0.000) 8.889 15.156 ( -0.989 2.417 0.000) 2.611 15.166 ( -1.771 2.180 0.000) 2.809 19.422 ( 6.794 -0.043 0.000) 6.794 19.506 ( 4.496 -2.298 0.000) 5.049 19.783 ( 32.146 -32.374 0.000) 45.623 19.845 ( 5.218 -3.906 0.000) 6.518 28.570 ( 0.658 0.108 0.000) 0.667 28.605 ( 2.044 -3.696 0.000) 4.224 28.649 ( 2.298 -2.343 0.000) 3.282 28.698 ( -0.042 -1.181 0.000) 1.182 33.141 ( 0.165 -0.589 0.000) 0.612 33.163 ( -0.213 -0.675 0.000) 0.708 33.355 ( 0.096 1.586 0.000) 1.589 33.378 ( -0.227 1.436 0.000) 1.454 33.386 ( 3.864 -0.719 0.000) 3.930 33.428 ( 1.914 2.435 0.000) 3.097 34.073 ( -32.873 32.527 0.000) 46.245 34.250 ( -9.219 -0.039 0.000) 9.219 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 7.487 12.522 0.000) 14.589 0.680 ( 12.222 7.099 0.000) 14.134 0.820 ( -2.475 8.765 0.000) 9.108 1.096 ( -2.311 3.591 0.000) 4.271 1.148 ( 1.980 0.998 0.000) 2.217 1.217 ( -2.250 -1.105 0.000) 2.507 1.287 ( 20.253 6.929 0.000) 21.406 1.387 ( 3.932 1.830 0.000) 4.337 1.450 ( 1.588 0.661 0.000) 1.720 1.466 ( 3.136 1.879 0.000) 3.656 1.506 ( -0.103 1.039 0.000) 1.044 1.509 ( 0.413 3.478 0.000) 3.502 1.558 ( -1.977 5.426 0.000) 5.775 1.642 ( 2.486 -1.630 0.000) 2.972 1.703 ( 1.148 2.783 0.000) 3.011 1.719 ( 1.204 -1.722 0.000) 2.102 1.734 ( -0.575 -3.972 0.000) 4.013 1.805 ( 1.729 -2.271 0.000) 2.854 1.843 ( -4.169 -0.580 0.000) 4.209 1.922 ( 1.674 -0.685 0.000) 1.808 1.962 ( -1.665 -2.755 0.000) 3.219 2.112 ( -9.386 -2.523 0.000) 9.719 2.123 ( 5.476 0.665 0.000) 5.516 2.159 ( 2.179 5.685 0.000) 6.089 2.257 ( -6.072 2.484 0.000) 6.560 2.300 ( 2.004 3.229 0.000) 3.801 2.313 ( -3.389 1.808 0.000) 3.842 2.363 ( -0.313 1.485 0.000) 1.518 2.418 ( -0.829 2.833 0.000) 2.952 2.423 ( -1.596 3.045 0.000) 3.438 2.536 ( 0.347 0.749 0.000) 0.825 2.576 ( -2.181 0.782 0.000) 2.317 2.728 ( 0.503 1.237 0.000) 1.335 2.759 ( -0.735 1.078 0.000) 1.305 2.811 ( 0.372 2.454 0.000) 2.482 2.820 ( 0.300 2.662 0.000) 2.679 2.955 ( 2.031 0.299 0.000) 2.053 2.962 ( 1.799 -0.618 0.000) 1.902 3.056 ( 0.252 -1.676 0.000) 1.694 3.099 ( -1.578 -1.114 0.000) 1.932 3.111 ( 0.741 5.260 0.000) 5.312 3.121 ( 0.562 7.736 0.000) 7.757 3.174 ( -0.668 3.861 0.000) 3.918 3.191 ( -0.758 6.295 0.000) 6.341 3.502 ( 5.273 -4.735 0.000) 7.087 3.732 ( -5.529 -7.837 0.000) 9.591 3.930 ( 10.343 -5.953 0.000) 11.934 4.355 ( -9.414 -5.508 0.000) 10.907 10.205 ( 1.155 -0.018 0.000) 1.155 10.254 ( -1.018 -0.751 0.000) 1.265 10.280 ( 0.651 1.671 0.000) 1.793 10.310 ( 0.034 0.375 0.000) 0.376 10.310 ( 3.029 -0.829 0.000) 3.140 10.312 ( -0.071 3.305 0.000) 3.306 10.349 ( -0.382 2.631 0.000) 2.659 10.461 ( -2.797 0.391 0.000) 2.824 14.555 ( -0.767 -1.468 0.000) 1.656 14.568 ( -1.191 -0.966 0.000) 1.533 14.619 ( 0.425 -3.799 0.000) 3.823 14.627 ( -0.283 -1.399 0.000) 1.427 14.866 ( 0.220 0.297 0.000) 0.370 14.872 ( -0.276 0.177 0.000) 0.328 14.908 ( 0.956 -1.231 0.000) 1.559 14.947 ( -0.852 -1.150 0.000) 1.431 14.985 ( -0.214 2.856 0.000) 2.864 15.012 ( -1.939 4.728 0.000) 5.110 15.133 ( -1.167 2.315 0.000) 2.592 15.136 ( -0.912 2.260 0.000) 2.437 19.565 ( 6.162 -0.735 0.000) 6.206 19.599 ( 4.004 -1.710 0.000) 4.354 19.982 ( 7.697 -5.710 0.000) 9.583 20.124 ( 5.601 -19.783 0.000) 20.560 28.587 ( 0.943 -0.209 0.000) 0.966 28.614 ( -0.226 -1.392 0.000) 1.410 28.689 ( 1.054 -3.682 0.000) 3.830 28.697 ( 0.034 -1.472 0.000) 1.472 33.146 ( 0.284 -0.540 0.000) 0.610 33.158 ( -0.279 -0.570 0.000) 0.635 33.358 ( 0.220 1.527 0.000) 1.543 33.371 ( -0.399 1.673 0.000) 1.720 33.439 ( 2.106 5.212 0.000) 5.622 33.549 ( 9.352 -0.734 0.000) 9.380 33.651 ( -11.784 22.605 0.000) 25.492 34.032 ( -12.497 -1.018 0.000) 12.539 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.12 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -5.638 10.604 0.000) 12.009 0.730 ( 5.638 10.604 0.000) 12.009 0.925 ( -11.114 4.858 0.000) 12.129 0.925 ( 11.114 4.858 0.000) 12.129 1.185 ( -1.723 0.443 0.000) 1.779 1.185 ( 1.723 0.443 0.000) 1.779 1.483 ( -2.975 2.811 0.000) 4.093 1.483 ( 2.975 2.811 0.000) 4.093 1.491 ( -1.134 1.990 0.000) 2.290 1.491 ( 1.134 1.990 0.000) 2.290 1.515 ( -1.812 3.290 0.000) 3.756 1.515 ( 1.812 3.290 0.000) 3.756 1.644 ( -8.033 -1.820 0.000) 8.237 1.644 ( 8.033 -1.820 0.000) 8.237 1.710 ( -0.969 -0.936 0.000) 1.347 1.710 ( 0.969 -0.936 0.000) 1.347 1.743 ( -3.622 1.552 0.000) 3.941 1.743 ( 3.622 1.552 0.000) 3.941 1.883 ( -7.924 -2.128 0.000) 8.205 1.883 ( 7.924 -2.128 0.000) 8.205 1.946 ( -0.737 -1.557 0.000) 1.723 1.946 ( 0.737 -1.557 0.000) 1.723 2.178 ( -2.414 3.575 0.000) 4.314 2.178 ( 2.414 3.575 0.000) 4.314 2.249 ( -3.948 0.720 0.000) 4.013 2.249 ( 3.948 0.720 0.000) 4.013 2.347 ( -2.155 2.947 0.000) 3.651 2.347 ( 2.155 2.947 0.000) 3.651 2.403 ( -0.225 2.793 0.000) 2.802 2.403 ( 0.225 2.793 0.000) 2.802 2.547 ( -0.806 1.234 0.000) 1.474 2.547 ( 0.806 1.234 0.000) 1.474 2.742 ( -0.829 0.544 0.000) 0.991 2.742 ( 0.829 0.544 0.000) 0.991 2.819 ( -0.342 2.658 0.000) 2.680 2.819 ( 0.342 2.658 0.000) 2.680 2.977 ( -0.259 0.127 0.000) 0.289 2.977 ( 0.259 0.127 0.000) 0.289 3.071 ( -1.133 -2.237 0.000) 2.507 3.071 ( 1.133 -2.237 0.000) 2.507 3.124 ( -0.397 7.673 0.000) 7.683 3.124 ( 0.397 7.673 0.000) 7.683 3.172 ( -0.671 4.777 0.000) 4.824 3.172 ( 0.671 4.777 0.000) 4.824 3.615 ( -5.855 -6.312 0.000) 8.609 3.615 ( 5.855 -6.312 0.000) 8.609 4.147 ( -10.925 -6.026 0.000) 12.477 4.147 ( 10.925 -6.026 0.000) 12.477 10.230 ( -1.299 -0.409 0.000) 1.362 10.230 ( 1.299 -0.409 0.000) 1.362 10.294 ( -0.783 1.137 0.000) 1.381 10.294 ( 0.783 1.137 0.000) 1.381 10.325 ( -0.785 3.011 0.000) 3.112 10.325 ( 0.785 3.011 0.000) 3.112 10.394 ( -3.706 -0.297 0.000) 3.718 10.394 ( 3.706 -0.297 0.000) 3.718 14.551 ( -0.394 -1.014 0.000) 1.088 14.551 ( 0.394 -1.014 0.000) 1.088 14.623 ( -0.094 -2.789 0.000) 2.791 14.623 ( 0.094 -2.789 0.000) 2.791 14.869 ( -0.117 0.243 0.000) 0.270 14.869 ( 0.117 0.243 0.000) 0.270 14.928 ( -0.983 -1.214 0.000) 1.562 14.928 ( 0.983 -1.214 0.000) 1.562 14.988 ( -0.570 3.424 0.000) 3.471 14.988 ( 0.570 3.424 0.000) 3.471 15.124 ( -0.201 2.322 0.000) 2.331 15.124 ( 0.201 2.322 0.000) 2.331 19.637 ( -0.720 -1.255 0.000) 1.447 19.637 ( 0.720 -1.255 0.000) 1.447 20.118 ( -4.704 -10.137 0.000) 11.176 20.118 ( 4.704 -10.137 0.000) 11.176 28.604 ( -0.734 -0.698 0.000) 1.013 28.604 ( 0.734 -0.698 0.000) 1.013 28.698 ( -0.051 -2.283 0.000) 2.284 28.698 ( 0.051 -2.283 0.000) 2.284 33.152 ( -0.313 -0.514 0.000) 0.602 33.152 ( 0.313 -0.514 0.000) 0.602 33.363 ( -0.347 1.539 0.000) 1.577 33.363 ( 0.347 1.539 0.000) 1.577 33.500 ( -4.503 11.520 0.000) 12.369 33.500 ( 4.503 11.520 0.000) 12.369 33.774 ( -12.506 -0.895 0.000) 12.538 33.774 ( 12.506 -0.895 0.000) 12.538 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.466 ( 0.000 10.489 0.000) 10.489 0.624 ( 0.000 13.931 0.000) 13.931 0.865 ( 0.000 0.194 0.000) 0.194 0.984 ( 0.000 8.202 0.000) 8.202 1.172 ( 0.000 5.532 0.000) 5.532 1.245 ( 0.000 17.707 0.000) 17.707 1.307 ( 0.000 -0.534 0.000) 0.534 1.374 ( 0.000 -3.217 0.000) 3.217 1.380 ( 0.000 2.175 0.000) 2.175 1.449 ( 0.000 5.398 0.000) 5.398 1.524 ( 0.000 1.649 0.000) 1.649 1.565 ( 0.000 0.824 0.000) 0.824 1.578 ( 0.000 -3.332 0.000) 3.332 1.606 ( 0.000 2.272 0.000) 2.272 1.626 ( 0.000 -1.669 0.000) 1.669 1.657 ( 0.000 -3.245 0.000) 3.245 1.657 ( 0.000 -0.710 0.000) 0.710 1.846 ( 0.000 -0.224 0.000) 0.224 1.857 ( 0.000 -0.762 0.000) 0.762 1.883 ( 0.000 2.492 0.000) 2.492 1.952 ( 0.000 -4.358 0.000) 4.358 2.116 ( 0.000 10.355 0.000) 10.355 2.290 ( 0.000 -0.883 0.000) 0.883 2.310 ( 0.000 1.994 0.000) 1.994 2.341 ( 0.000 5.786 0.000) 5.786 2.354 ( 0.000 5.731 0.000) 5.731 2.374 ( 0.000 -5.862 0.000) 5.862 2.483 ( 0.000 -4.907 0.000) 4.907 2.492 ( 0.000 5.480 0.000) 5.480 2.519 ( 0.000 4.847 0.000) 4.847 2.575 ( 0.000 2.742 0.000) 2.742 2.656 ( 0.000 -0.966 0.000) 0.966 2.794 ( 0.000 2.486 0.000) 2.486 2.829 ( 0.000 3.716 0.000) 3.716 2.860 ( 0.000 0.375 0.000) 0.375 2.863 ( 0.000 -0.467 0.000) 0.467 2.876 ( 0.000 4.604 0.000) 4.604 2.885 ( 0.000 3.286 0.000) 3.286 2.996 ( 0.000 -2.030 0.000) 2.030 3.125 ( 0.000 0.117 0.000) 0.117 3.132 ( 0.000 -0.740 0.000) 0.740 3.237 ( 0.000 -4.383 0.000) 4.383 3.282 ( 0.000 9.471 0.000) 9.471 3.287 ( 0.000 8.734 0.000) 8.734 3.330 ( 0.000 3.588 0.000) 3.588 3.525 ( 0.000 -7.559 0.000) 7.559 3.662 ( 0.000 -11.971 0.000) 11.971 4.436 ( 0.000 -10.476 0.000) 10.476 10.175 ( 0.000 0.214 0.000) 0.214 10.218 ( 0.000 -0.529 0.000) 0.529 10.267 ( 0.000 -1.109 0.000) 1.109 10.284 ( 0.000 -1.462 0.000) 1.462 10.308 ( 0.000 1.945 0.000) 1.945 10.360 ( 0.000 0.713 0.000) 0.713 10.404 ( 0.000 5.316 0.000) 5.316 10.558 ( 0.000 2.099 0.000) 2.099 14.563 ( 0.000 0.028 0.000) 0.028 14.584 ( 0.000 -0.622 0.000) 0.622 14.602 ( 0.000 -0.554 0.000) 0.554 14.628 ( 0.000 -0.492 0.000) 0.492 14.860 ( 0.000 -0.956 0.000) 0.956 14.866 ( 0.000 0.310 0.000) 0.310 14.900 ( 0.000 0.705 0.000) 0.705 14.946 ( 0.000 -0.766 0.000) 0.766 15.067 ( 0.000 3.931 0.000) 3.931 15.193 ( 0.000 1.385 0.000) 1.385 15.225 ( 0.000 1.431 0.000) 1.431 15.233 ( 0.000 -0.474 0.000) 0.474 19.134 ( 0.000 2.045 0.000) 2.045 19.360 ( 0.000 1.278 0.000) 1.278 19.407 ( 0.000 -3.394 0.000) 3.394 19.698 ( 0.000 -5.617 0.000) 5.617 28.547 ( 0.000 0.359 0.000) 0.359 28.570 ( 0.000 0.537 0.000) 0.537 28.620 ( 0.000 -0.819 0.000) 0.819 28.669 ( 0.000 -1.673 0.000) 1.673 33.129 ( 0.000 -0.168 0.000) 0.168 33.151 ( 0.000 -0.564 0.000) 0.564 33.285 ( 0.000 -3.277 0.000) 3.277 33.363 ( 0.000 -1.436 0.000) 1.436 33.438 ( 0.000 3.035 0.000) 3.035 33.461 ( 0.000 2.434 0.000) 2.434 34.317 ( 0.000 1.818 0.000) 1.818 34.704 ( 0.000 -2.240 0.000) 2.240 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 11.385 8.547 0.000) 14.236 0.691 ( 6.374 12.583 0.000) 14.105 0.983 ( 10.174 -0.306 0.000) 10.179 1.004 ( 1.465 8.537 0.000) 8.662 1.176 ( 0.349 5.010 0.000) 5.023 1.278 ( 3.216 11.901 0.000) 12.328 1.307 ( -0.189 1.695 0.000) 1.706 1.392 ( 1.807 -2.350 0.000) 2.965 1.417 ( -3.088 7.355 0.000) 7.977 1.424 ( 3.856 1.812 0.000) 4.260 1.523 ( 1.218 1.481 0.000) 1.917 1.567 ( 0.629 1.897 0.000) 1.999 1.609 ( 2.141 -0.913 0.000) 2.328 1.621 ( -1.294 -2.562 0.000) 2.870 1.623 ( 1.656 -0.577 0.000) 1.754 1.637 ( 1.179 -1.701 0.000) 2.069 1.720 ( 2.727 -0.851 0.000) 2.856 1.838 ( -0.853 1.745 0.000) 1.942 1.854 ( -0.724 -1.342 0.000) 1.525 1.887 ( 0.425 0.843 0.000) 0.943 1.924 ( -2.250 -4.034 0.000) 4.619 2.137 ( 2.119 9.317 0.000) 9.555 2.213 ( -5.807 -2.030 0.000) 6.152 2.286 ( -2.480 6.039 0.000) 6.528 2.304 ( -2.202 -1.404 0.000) 2.612 2.368 ( 0.268 5.546 0.000) 5.553 2.371 ( 0.572 -2.518 0.000) 2.582 2.463 ( -2.203 -0.755 0.000) 2.328 2.504 ( 0.874 5.458 0.000) 5.527 2.512 ( -0.706 4.590 0.000) 4.644 2.577 ( -0.247 3.558 0.000) 3.567 2.635 ( -1.616 0.688 0.000) 1.756 2.792 ( -2.270 3.888 0.000) 4.502 2.802 ( 0.302 2.386 0.000) 2.405 2.858 ( -0.063 1.626 0.000) 1.627 2.873 ( 1.320 1.837 0.000) 2.262 2.903 ( 1.482 0.613 0.000) 1.604 2.911 ( 2.162 0.994 0.000) 2.380 3.064 ( 1.695 -0.197 0.000) 1.706 3.075 ( 0.451 -2.260 0.000) 2.305 3.113 ( -1.634 -0.726 0.000) 1.788 3.244 ( 0.332 -1.742 0.000) 1.773 3.285 ( 0.052 7.866 0.000) 7.866 3.331 ( 2.360 9.236 0.000) 9.532 3.345 ( 1.746 1.112 0.000) 2.070 3.605 ( 7.217 -7.455 0.000) 10.376 3.618 ( -3.793 -12.026 0.000) 12.610 4.378 ( -5.689 -9.326 0.000) 10.924 10.186 ( 0.934 0.254 0.000) 0.968 10.234 ( 1.692 -0.785 0.000) 1.866 10.256 ( -0.774 -0.950 0.000) 1.226 10.293 ( 0.543 -1.466 0.000) 1.563 10.310 ( 0.293 2.093 0.000) 2.114 10.380 ( 1.379 0.897 0.000) 1.645 10.401 ( -0.238 5.210 0.000) 5.216 10.538 ( -1.933 1.976 0.000) 2.764 14.545 ( -1.422 -0.177 0.000) 1.433 14.572 ( -1.068 -0.636 0.000) 1.243 14.592 ( -0.699 -0.585 0.000) 0.911 14.624 ( -0.512 -0.474 0.000) 0.698 14.863 ( 0.316 -0.502 0.000) 0.594 14.873 ( 0.584 -0.097 0.000) 0.592 14.893 ( -0.556 0.853 0.000) 1.019 14.941 ( -0.510 -0.750 0.000) 0.907 15.060 ( -0.583 3.744 0.000) 3.789 15.151 ( -4.120 1.651 0.000) 4.439 15.200 ( -1.291 1.436 0.000) 1.931 15.207 ( -1.584 1.561 0.000) 2.224 19.399 ( 17.877 -7.452 0.000) 19.368 19.426 ( 5.887 0.652 0.000) 5.923 19.471 ( 7.929 -4.368 0.000) 9.052 19.744 ( 4.208 -6.027 0.000) 7.351 28.562 ( 1.219 -0.693 0.000) 1.402 28.574 ( 0.408 0.401 0.000) 0.572 28.626 ( 0.551 -0.984 0.000) 1.128 28.668 ( -0.144 -1.690 0.000) 1.696 33.132 ( 0.208 -0.151 0.000) 0.257 33.151 ( -0.047 -0.414 0.000) 0.416 33.319 ( 2.776 -3.895 0.000) 4.784 33.363 ( 0.001 -1.492 0.000) 1.492 33.452 ( 1.930 3.855 0.000) 4.311 33.490 ( 2.936 3.267 0.000) 4.392 34.234 ( -7.909 2.150 0.000) 8.196 34.451 ( -20.634 7.546 0.000) 21.971 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 8.863 10.128 0.000) 13.458 0.859 ( 9.662 10.272 0.000) 14.102 1.014 ( -0.927 9.802 0.000) 9.846 1.156 ( 3.689 0.782 0.000) 3.771 1.186 ( 0.715 3.270 0.000) 3.347 1.241 ( -6.023 5.229 0.000) 7.976 1.384 ( 7.530 -0.658 0.000) 7.559 1.439 ( 5.889 4.162 0.000) 7.211 1.444 ( 3.186 -1.130 0.000) 3.380 1.511 ( 4.134 2.287 0.000) 4.725 1.553 ( 0.590 2.868 0.000) 2.928 1.587 ( 0.891 2.613 0.000) 2.761 1.603 ( 0.251 1.097 0.000) 1.125 1.624 ( -0.560 0.819 0.000) 0.992 1.668 ( 1.322 -2.049 0.000) 2.439 1.673 ( 2.107 -2.948 0.000) 3.624 1.748 ( 0.363 -1.777 0.000) 1.813 1.800 ( -4.112 -3.971 0.000) 5.716 1.815 ( -0.879 3.883 0.000) 3.981 1.900 ( -0.288 -3.070 0.000) 3.084 1.905 ( 1.477 0.661 0.000) 1.618 2.073 ( -7.784 -0.946 0.000) 7.841 2.187 ( 2.071 5.591 0.000) 5.962 2.254 ( -2.194 -0.803 0.000) 2.337 2.283 ( 2.055 5.980 0.000) 6.323 2.376 ( 0.832 4.134 0.000) 4.217 2.386 ( -0.522 0.797 0.000) 0.952 2.402 ( -2.350 3.782 0.000) 4.453 2.493 ( -0.899 4.500 0.000) 4.589 2.504 ( -0.733 5.647 0.000) 5.694 2.578 ( 0.564 3.746 0.000) 3.788 2.606 ( -1.120 2.546 0.000) 2.781 2.767 ( -0.416 3.017 0.000) 3.045 2.794 ( -1.039 2.636 0.000) 2.834 2.861 ( 0.400 2.024 0.000) 2.063 2.883 ( -0.219 2.769 0.000) 2.778 2.943 ( 2.000 -2.072 0.000) 2.880 2.952 ( 1.471 -1.864 0.000) 2.374 3.029 ( -0.415 0.547 0.000) 0.686 3.076 ( -1.872 -0.278 0.000) 1.893 3.172 ( 4.258 -0.364 0.000) 4.273 3.249 ( 0.442 1.528 0.000) 1.591 3.276 ( -0.870 5.227 0.000) 5.299 3.339 ( -1.687 8.173 0.000) 8.346 3.400 ( 3.404 -2.306 0.000) 4.111 3.538 ( -3.711 -10.193 0.000) 10.848 3.786 ( 10.208 -7.657 0.000) 12.760 4.218 ( -9.758 -8.077 0.000) 12.667 10.206 ( 0.930 0.135 0.000) 0.940 10.240 ( -0.795 -0.593 0.000) 0.992 10.278 ( 1.895 -1.533 0.000) 2.437 10.300 ( 0.102 -1.285 0.000) 1.289 10.329 ( 2.045 2.558 0.000) 3.275 10.397 ( -0.177 4.638 0.000) 4.641 10.400 ( 0.589 2.152 0.000) 2.231 10.483 ( -3.407 1.785 0.000) 3.846 14.523 ( -0.539 -0.798 0.000) 0.963 14.547 ( -1.309 -0.720 0.000) 1.494 14.583 ( -0.051 -0.772 0.000) 0.774 14.608 ( -0.928 -0.580 0.000) 1.094 14.871 ( 0.478 0.117 0.000) 0.492 14.884 ( -0.300 0.910 0.000) 0.958 14.888 ( 0.859 -0.547 0.000) 1.018 14.926 ( -0.879 -0.746 0.000) 1.153 15.049 ( -0.382 3.317 0.000) 3.339 15.081 ( -2.436 2.475 0.000) 3.473 15.177 ( -1.098 1.695 0.000) 2.020 15.179 ( -0.879 1.550 0.000) 1.782 19.551 ( 5.320 -0.500 0.000) 5.343 19.556 ( 4.752 -2.416 0.000) 5.331 19.774 ( 12.022 -13.890 0.000) 18.370 19.843 ( 4.808 -7.720 0.000) 9.095 28.583 ( 0.713 -1.173 0.000) 1.373 28.584 ( 0.459 0.011 0.000) 0.459 28.640 ( 0.799 -1.594 0.000) 1.783 28.664 ( -0.314 -1.788 0.000) 1.815 33.137 ( 0.340 -0.111 0.000) 0.357 33.149 ( -0.154 -0.184 0.000) 0.240 33.359 ( 0.835 -3.247 0.000) 3.353 33.363 ( 0.060 -1.673 0.000) 1.674 33.545 ( 7.289 4.931 0.000) 8.801 33.589 ( 7.401 4.708 0.000) 8.771 34.005 ( -14.918 8.270 0.000) 17.057 34.060 ( -15.294 7.678 0.000) 17.113 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -4.483 11.335 0.000) 12.189 0.959 ( 4.483 11.335 0.000) 12.189 1.057 ( -9.276 7.967 0.000) 12.228 1.057 ( 9.276 7.967 0.000) 12.228 1.200 ( -0.420 1.606 0.000) 1.660 1.200 ( 0.420 1.606 0.000) 1.660 1.503 ( -1.558 -0.271 0.000) 1.581 1.503 ( 1.558 -0.271 0.000) 1.581 1.542 ( -5.187 -0.545 0.000) 5.216 1.542 ( 5.187 -0.545 0.000) 5.216 1.554 ( -2.286 1.267 0.000) 2.614 1.554 ( 2.286 1.267 0.000) 2.614 1.613 ( -1.362 0.824 0.000) 1.592 1.613 ( 1.362 0.824 0.000) 1.592 1.689 ( -0.767 -1.552 0.000) 1.731 1.689 ( 0.767 -1.552 0.000) 1.731 1.749 ( -0.517 -2.713 0.000) 2.762 1.749 ( 0.517 -2.713 0.000) 2.762 1.856 ( -4.721 -2.513 0.000) 5.348 1.856 ( 4.721 -2.513 0.000) 5.348 1.946 ( -3.198 4.752 0.000) 5.728 1.946 ( 3.198 4.752 0.000) 5.728 2.218 ( -1.449 2.339 0.000) 2.752 2.218 ( 1.449 2.339 0.000) 2.752 2.331 ( -2.465 5.357 0.000) 5.897 2.331 ( 2.465 5.357 0.000) 5.897 2.399 ( -0.678 1.750 0.000) 1.877 2.399 ( 0.678 1.750 0.000) 1.877 2.488 ( -0.541 5.519 0.000) 5.545 2.488 ( 0.541 5.519 0.000) 5.545 2.590 ( -0.589 3.370 0.000) 3.422 2.590 ( 0.589 3.370 0.000) 3.422 2.771 ( -0.862 2.685 0.000) 2.820 2.771 ( 0.862 2.685 0.000) 2.820 2.873 ( -0.674 2.200 0.000) 2.301 2.873 ( 0.674 2.200 0.000) 2.301 2.966 ( -0.143 -2.818 0.000) 2.821 2.966 ( 0.143 -2.818 0.000) 2.821 3.042 ( -1.368 0.754 0.000) 1.562 3.042 ( 1.368 0.754 0.000) 1.562 3.238 ( -2.296 3.043 0.000) 3.812 3.238 ( 2.296 3.043 0.000) 3.812 3.287 ( -2.554 3.537 0.000) 4.363 3.287 ( 2.554 3.537 0.000) 4.363 3.469 ( -3.352 -5.398 0.000) 6.355 3.469 ( 3.352 -5.398 0.000) 6.355 4.003 ( -11.145 -7.772 0.000) 13.588 4.003 ( 11.145 -7.772 0.000) 13.588 10.224 ( -0.855 -0.182 0.000) 0.874 10.224 ( 0.855 -0.182 0.000) 0.874 10.297 ( -0.372 -1.072 0.000) 1.134 10.297 ( 0.372 -1.072 0.000) 1.134 10.386 ( -1.952 2.733 0.000) 3.359 10.386 ( 1.952 2.733 0.000) 3.359 10.416 ( -2.122 2.624 0.000) 3.375 10.416 ( 2.122 2.624 0.000) 3.375 14.525 ( -0.706 -0.896 0.000) 1.141 14.525 ( 0.706 -0.896 0.000) 1.141 14.590 ( -0.737 -0.804 0.000) 1.091 14.590 ( 0.737 -0.804 0.000) 1.091 14.879 ( -0.260 0.648 0.000) 0.698 14.879 ( 0.260 0.648 0.000) 0.698 14.907 ( -0.999 -0.753 0.000) 1.251 14.907 ( 0.999 -0.753 0.000) 1.251 15.051 ( -0.710 2.830 0.000) 2.917 15.051 ( 0.710 2.830 0.000) 2.917 15.167 ( -0.139 1.647 0.000) 1.653 15.167 ( 0.139 1.647 0.000) 1.653 19.608 ( -0.045 -1.455 0.000) 1.455 19.608 ( 0.045 -1.455 0.000) 1.455 19.895 ( -0.720 -11.021 0.000) 11.044 19.895 ( 0.720 -11.021 0.000) 11.044 28.590 ( -0.044 -0.581 0.000) 0.583 28.590 ( 0.044 -0.581 0.000) 0.583 28.655 ( -0.583 -1.902 0.000) 1.989 28.655 ( 0.583 -1.902 0.000) 1.989 33.144 ( -0.310 -0.093 0.000) 0.324 33.144 ( 0.310 -0.093 0.000) 0.324 33.364 ( -0.032 -2.107 0.000) 2.107 33.364 ( 0.032 -2.107 0.000) 2.107 33.729 ( -11.295 9.369 0.000) 14.675 33.729 ( 11.295 9.369 0.000) 14.675 33.792 ( -12.173 3.836 0.000) 12.763 33.792 ( 12.173 3.836 0.000) 12.763 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.00 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 7.389 0.000) 7.389 0.825 ( 0.000 -2.898 0.000) 2.898 0.870 ( 0.000 10.905 0.000) 10.905 1.111 ( 0.000 2.445 0.000) 2.445 1.294 ( 0.000 6.250 0.000) 6.250 1.317 ( 0.000 1.700 0.000) 1.700 1.337 ( 0.000 1.148 0.000) 1.148 1.396 ( 0.000 1.535 0.000) 1.535 1.438 ( 0.000 3.734 0.000) 3.734 1.499 ( 0.000 -4.314 0.000) 4.314 1.535 ( 0.000 0.940 0.000) 0.940 1.542 ( 0.000 -3.385 0.000) 3.385 1.558 ( 0.000 -1.424 0.000) 1.424 1.577 ( 0.000 -2.606 0.000) 2.606 1.614 ( 0.000 -2.339 0.000) 2.339 1.634 ( 0.000 -1.828 0.000) 1.828 1.794 ( 0.000 14.957 0.000) 14.957 1.861 ( 0.000 4.496 0.000) 4.496 1.896 ( 0.000 4.811 0.000) 4.811 1.906 ( 0.000 -0.208 0.000) 0.208 1.942 ( 0.000 3.547 0.000) 3.547 2.230 ( 0.000 0.168 0.000) 0.168 2.231 ( 0.000 -5.208 0.000) 5.208 2.232 ( 0.000 -7.917 0.000) 7.917 2.336 ( 0.000 0.433 0.000) 0.433 2.373 ( 0.000 -3.923 0.000) 3.923 2.442 ( 0.000 4.147 0.000) 4.147 2.463 ( 0.000 4.235 0.000) 4.235 2.597 ( 0.000 2.661 0.000) 2.661 2.639 ( 0.000 -0.777 0.000) 0.777 2.640 ( 0.000 3.846 0.000) 3.846 2.651 ( 0.000 8.538 0.000) 8.538 2.816 ( 0.000 -3.556 0.000) 3.556 2.851 ( 0.000 1.975 0.000) 1.975 2.873 ( 0.000 2.066 0.000) 2.066 2.909 ( 0.000 -1.833 0.000) 1.833 2.913 ( 0.000 -1.174 0.000) 1.174 2.926 ( 0.000 5.134 0.000) 5.134 2.956 ( 0.000 -1.248 0.000) 1.248 3.123 ( 0.000 -5.415 0.000) 5.415 3.141 ( 0.000 1.728 0.000) 1.728 3.146 ( 0.000 2.352 0.000) 2.352 3.318 ( 0.000 -6.433 0.000) 6.433 3.373 ( 0.000 -6.887 0.000) 6.887 3.440 ( 0.000 6.016 0.000) 6.016 3.475 ( 0.000 2.896 0.000) 2.896 3.581 ( 0.000 11.241 0.000) 11.241 4.188 ( 0.000 -14.405 0.000) 14.405 10.183 ( 0.000 0.536 0.000) 0.536 10.207 ( 0.000 -0.591 0.000) 0.591 10.247 ( 0.000 -0.731 0.000) 0.731 10.257 ( 0.000 -1.136 0.000) 1.136 10.343 ( 0.000 1.500 0.000) 1.500 10.370 ( 0.000 0.157 0.000) 0.157 10.507 ( 0.000 4.640 0.000) 4.640 10.588 ( 0.000 0.639 0.000) 0.639 14.566 ( 0.000 0.316 0.000) 0.316 14.582 ( 0.000 0.402 0.000) 0.402 14.589 ( 0.000 -0.709 0.000) 0.709 14.616 ( 0.000 -0.836 0.000) 0.836 14.852 ( 0.000 0.178 0.000) 0.178 14.869 ( 0.000 -0.126 0.000) 0.126 14.918 ( 0.000 0.950 0.000) 0.950 14.937 ( 0.000 -0.200 0.000) 0.200 15.143 ( 0.000 3.634 0.000) 3.634 15.210 ( 0.000 0.393 0.000) 0.393 15.221 ( 0.000 -0.560 0.000) 0.560 15.235 ( 0.000 -0.554 0.000) 0.554 19.185 ( 0.000 3.072 0.000) 3.072 19.333 ( 0.000 -4.022 0.000) 4.022 19.400 ( 0.000 2.873 0.000) 2.873 19.581 ( 0.000 -5.900 0.000) 5.900 28.559 ( 0.000 0.860 0.000) 0.860 28.584 ( 0.000 0.934 0.000) 0.934 28.601 ( 0.000 -1.075 0.000) 1.075 28.636 ( 0.000 -1.635 0.000) 1.635 33.143 ( 0.000 1.705 0.000) 1.705 33.149 ( 0.000 0.426 0.000) 0.426 33.221 ( 0.000 -3.059 0.000) 3.059 33.295 ( 0.000 -4.808 0.000) 4.808 33.490 ( 0.000 2.017 0.000) 2.017 33.501 ( 0.000 1.437 0.000) 1.437 34.400 ( 0.000 6.128 0.000) 6.128 34.639 ( 0.000 -4.430 0.000) 4.430 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.17 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 10.456 6.728 0.000) 12.434 0.921 ( 4.915 10.395 0.000) 11.498 0.945 ( 10.394 -2.849 0.000) 10.777 1.133 ( 1.786 2.918 0.000) 3.421 1.298 ( 0.090 6.802 0.000) 6.803 1.319 ( 0.363 1.602 0.000) 1.643 1.364 ( 2.505 1.053 0.000) 2.717 1.393 ( -0.573 1.793 0.000) 1.882 1.464 ( 2.719 1.990 0.000) 3.369 1.531 ( -1.545 1.004 0.000) 1.843 1.535 ( 3.056 -4.223 0.000) 5.213 1.556 ( -0.021 -2.174 0.000) 2.174 1.565 ( 2.293 -2.736 0.000) 3.570 1.577 ( 0.065 -0.272 0.000) 0.280 1.617 ( 0.238 -2.484 0.000) 2.496 1.631 ( 0.865 -0.035 0.000) 0.866 1.788 ( -1.004 6.511 0.000) 6.588 1.854 ( -1.044 0.912 0.000) 1.387 1.859 ( -4.273 2.559 0.000) 4.981 1.916 ( -2.282 2.569 0.000) 3.437 1.937 ( 3.287 6.887 0.000) 7.631 2.153 ( -4.892 -3.132 0.000) 5.808 2.227 ( -0.229 -5.745 0.000) 5.749 2.247 ( 1.601 0.357 0.000) 1.640 2.340 ( 1.439 0.209 0.000) 1.454 2.400 ( -2.339 5.155 0.000) 5.661 2.434 ( 2.815 -2.284 0.000) 3.625 2.462 ( -0.748 3.037 0.000) 3.128 2.594 ( -0.292 3.657 0.000) 3.669 2.639 ( 0.041 6.121 0.000) 6.122 2.657 ( 1.133 1.106 0.000) 1.584 2.666 ( 0.802 6.137 0.000) 6.189 2.836 ( 1.547 -3.431 0.000) 3.764 2.853 ( 0.127 1.393 0.000) 1.399 2.866 ( -0.388 1.063 0.000) 1.132 2.877 ( -1.798 2.702 0.000) 3.245 2.925 ( -0.585 0.789 0.000) 0.982 2.928 ( -0.023 0.222 0.000) 0.223 2.984 ( 3.232 -5.388 0.000) 6.283 3.097 ( -1.576 -3.153 0.000) 3.525 3.107 ( -2.083 3.762 0.000) 4.300 3.160 ( 0.940 -1.158 0.000) 1.492 3.318 ( -0.316 -4.509 0.000) 4.520 3.381 ( -0.760 -9.744 0.000) 9.773 3.453 ( 1.153 5.944 0.000) 6.054 3.524 ( 4.936 0.041 0.000) 4.937 3.573 ( -0.278 13.576 0.000) 13.578 4.153 ( -3.659 -13.174 0.000) 13.673 10.194 ( 0.890 0.496 0.000) 1.019 10.219 ( 1.184 -0.743 0.000) 1.397 10.241 ( -0.374 -0.408 0.000) 0.553 10.263 ( 0.376 -1.394 0.000) 1.444 10.350 ( 0.783 1.817 0.000) 1.978 10.389 ( 1.666 -0.008 0.000) 1.666 10.500 ( -0.744 4.313 0.000) 4.377 10.569 ( -1.846 0.804 0.000) 2.013 14.551 ( -1.292 0.597 0.000) 1.423 14.572 ( -0.962 0.546 0.000) 1.106 14.579 ( -0.710 -0.679 0.000) 0.982 14.611 ( -0.517 -0.880 0.000) 1.021 14.858 ( 0.523 0.191 0.000) 0.557 14.874 ( 0.449 -0.118 0.000) 0.464 14.913 ( -0.405 1.031 0.000) 1.108 14.932 ( -0.469 -0.162 0.000) 0.496 15.132 ( -0.941 3.442 0.000) 3.569 15.174 ( -2.902 0.927 0.000) 3.047 15.209 ( -1.029 -0.357 0.000) 1.089 15.218 ( -1.403 -0.435 0.000) 1.469 19.325 ( 11.759 -0.828 0.000) 11.789 19.398 ( 6.062 -3.387 0.000) 6.944 19.454 ( 4.787 2.268 0.000) 5.298 19.622 ( 3.657 -5.936 0.000) 6.972 28.564 ( 0.464 0.652 0.000) 0.801 28.586 ( 0.169 0.824 0.000) 0.842 28.605 ( 0.342 -1.135 0.000) 1.185 28.635 ( -0.120 -1.590 0.000) 1.595 33.145 ( 0.202 1.676 0.000) 1.688 33.152 ( 0.296 0.704 0.000) 0.764 33.242 ( 1.795 -3.667 0.000) 4.083 33.295 ( -0.035 -4.771 0.000) 4.771 33.520 ( 3.284 2.758 0.000) 4.288 33.542 ( 4.133 1.757 0.000) 4.491 34.318 ( -7.842 5.808 0.000) 9.759 34.502 ( -12.542 -1.145 0.000) 12.594 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.33 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 10.803 7.027 0.000) 12.888 1.052 ( 7.498 8.529 0.000) 11.356 1.154 ( 7.580 -0.763 0.000) 7.618 1.166 ( 1.019 4.613 0.000) 4.724 1.290 ( -0.742 7.151 0.000) 7.189 1.356 ( 1.490 0.507 0.000) 1.574 1.365 ( 0.522 3.274 0.000) 3.315 1.425 ( 3.172 0.127 0.000) 3.175 1.473 ( -2.054 1.109 0.000) 2.334 1.538 ( 3.974 -0.107 0.000) 3.976 1.547 ( -0.693 -1.315 0.000) 1.486 1.585 ( 0.990 -5.278 0.000) 5.370 1.611 ( 1.999 -1.075 0.000) 2.270 1.612 ( -0.594 0.071 0.000) 0.598 1.628 ( 2.737 -2.473 0.000) 3.689 1.648 ( 0.215 -1.290 0.000) 1.308 1.740 ( -6.158 -0.305 0.000) 6.165 1.752 ( -2.386 1.366 0.000) 2.749 1.818 ( -2.261 -2.056 0.000) 3.056 1.839 ( -4.842 -3.107 0.000) 5.753 2.021 ( 4.355 9.722 0.000) 10.652 2.096 ( -0.707 3.337 0.000) 3.411 2.245 ( 1.777 -1.000 0.000) 2.039 2.280 ( 1.015 1.284 0.000) 1.637 2.373 ( 1.564 0.277 0.000) 1.588 2.379 ( 0.426 4.310 0.000) 4.331 2.443 ( -0.820 2.397 0.000) 2.534 2.458 ( -0.373 0.734 0.000) 0.824 2.589 ( 0.091 5.007 0.000) 5.008 2.630 ( -1.083 6.364 0.000) 6.455 2.672 ( 0.320 3.599 0.000) 3.614 2.674 ( 0.130 5.514 0.000) 5.515 2.841 ( -0.422 3.176 0.000) 3.204 2.853 ( -0.212 0.742 0.000) 0.772 2.865 ( 0.140 -0.019 0.000) 0.141 2.878 ( 0.829 -3.172 0.000) 3.278 2.907 ( -1.123 -0.977 0.000) 1.489 2.908 ( -0.893 -0.399 0.000) 0.978 3.057 ( 2.628 -3.721 0.000) 4.556 3.078 ( -0.099 -2.456 0.000) 2.458 3.105 ( 2.097 -0.133 0.000) 2.101 3.168 ( -0.140 -3.160 0.000) 3.163 3.297 ( -1.671 -2.277 0.000) 2.825 3.328 ( -3.734 -7.276 0.000) 8.178 3.487 ( 2.224 6.417 0.000) 6.791 3.568 ( -0.743 11.461 0.000) 11.485 3.665 ( 8.650 -4.241 0.000) 9.634 4.037 ( -7.807 -10.363 0.000) 12.975 10.211 ( 0.773 0.465 0.000) 0.902 10.234 ( -0.396 0.010 0.000) 0.396 10.248 ( 1.367 -1.395 0.000) 1.953 10.268 ( 0.134 -1.621 0.000) 1.627 10.380 ( 2.268 2.402 0.000) 3.303 10.426 ( 1.842 0.416 0.000) 1.889 10.479 ( -1.338 3.356 0.000) 3.613 10.517 ( -3.067 1.279 0.000) 3.323 14.528 ( -0.745 0.952 0.000) 1.209 14.548 ( -1.265 0.784 0.000) 1.488 14.569 ( -0.145 -0.778 0.000) 0.792 14.595 ( -0.993 -0.925 0.000) 1.357 14.872 ( 0.898 0.229 0.000) 0.927 14.885 ( 0.682 -0.041 0.000) 0.683 14.904 ( -0.531 0.926 0.000) 1.068 14.919 ( -0.844 -0.079 0.000) 0.848 15.112 ( -0.898 3.030 0.000) 3.160 15.122 ( -1.846 1.927 0.000) 2.668 15.188 ( -0.866 -0.594 0.000) 1.051 15.191 ( -1.117 -0.362 0.000) 1.174 19.515 ( 6.142 -1.439 0.000) 6.308 19.554 ( 4.173 1.073 0.000) 4.309 19.582 ( 10.180 -6.104 0.000) 11.870 19.700 ( 3.174 -6.371 0.000) 7.118 28.576 ( 0.649 0.324 0.000) 0.725 28.589 ( 0.056 0.554 0.000) 0.557 28.613 ( 0.475 -1.245 0.000) 1.333 28.631 ( -0.301 -1.488 0.000) 1.518 33.150 ( 0.314 1.593 0.000) 1.623 33.157 ( 0.105 1.161 0.000) 1.165 33.275 ( 1.226 -4.488 0.000) 4.653 33.294 ( -0.079 -4.697 0.000) 4.697 33.636 ( 8.420 3.978 0.000) 9.312 33.672 ( 8.859 2.783 0.000) 9.286 34.107 ( -12.412 5.173 0.000) 13.447 34.199 ( -16.067 3.182 0.000) 16.379 ======================= Grid point 24 (16/60) ======================= q-point: (-0.50 0.38 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -3.477 7.192 0.000) 7.988 1.146 ( 3.477 7.192 0.000) 7.988 1.189 ( -3.812 3.924 0.000) 5.470 1.189 ( 3.812 3.924 0.000) 5.470 1.289 ( -1.814 8.072 0.000) 8.273 1.289 ( 1.814 8.072 0.000) 8.273 1.464 ( -0.970 -2.355 0.000) 2.547 1.464 ( 0.970 -2.355 0.000) 2.547 1.520 ( -5.017 -1.522 0.000) 5.242 1.520 ( 5.017 -1.522 0.000) 5.242 1.554 ( -3.630 -2.066 0.000) 4.177 1.554 ( 3.630 -2.066 0.000) 4.177 1.618 ( -1.340 -1.320 0.000) 1.881 1.618 ( 1.340 -1.320 0.000) 1.881 1.647 ( -0.147 -2.083 0.000) 2.088 1.647 ( 0.147 -2.083 0.000) 2.088 1.702 ( -2.340 -0.757 0.000) 2.459 1.702 ( 2.340 -0.757 0.000) 2.459 1.786 ( -0.121 -3.766 0.000) 3.768 1.786 ( 0.121 -3.766 0.000) 3.768 2.085 ( -1.532 7.824 0.000) 7.973 2.085 ( 1.532 7.824 0.000) 7.973 2.278 ( -1.078 1.866 0.000) 2.155 2.278 ( 1.078 1.866 0.000) 2.155 2.393 ( -0.006 1.122 0.000) 1.122 2.393 ( 0.006 1.122 0.000) 1.122 2.438 ( -0.689 2.593 0.000) 2.683 2.438 ( 0.689 2.593 0.000) 2.683 2.604 ( -1.261 5.870 0.000) 6.004 2.604 ( 1.261 5.870 0.000) 6.004 2.674 ( -0.029 4.804 0.000) 4.804 2.674 ( 0.029 4.804 0.000) 4.804 2.842 ( -0.514 3.625 0.000) 3.662 2.842 ( 0.514 3.625 0.000) 3.662 2.875 ( -0.779 -3.459 0.000) 3.546 2.875 ( 0.779 -3.459 0.000) 3.546 2.898 ( -0.058 -1.146 0.000) 1.148 2.898 ( 0.058 -1.146 0.000) 1.148 3.081 ( -0.220 0.060 0.000) 0.228 3.081 ( 0.220 0.060 0.000) 0.228 3.155 ( -1.568 -6.698 0.000) 6.879 3.155 ( 1.568 -6.698 0.000) 6.879 3.275 ( -0.535 -2.229 0.000) 2.292 3.275 ( 0.535 -2.229 0.000) 2.292 3.536 ( -2.307 8.117 0.000) 8.438 3.536 ( 2.307 8.117 0.000) 8.438 3.855 ( -9.780 -7.359 0.000) 12.239 3.855 ( 9.780 -7.359 0.000) 12.239 10.225 ( -0.542 0.324 0.000) 0.632 10.225 ( 0.542 0.324 0.000) 0.632 10.266 ( -0.433 -1.687 0.000) 1.741 10.266 ( 0.433 -1.687 0.000) 1.741 10.437 ( -3.026 2.349 0.000) 3.830 10.437 ( 3.026 2.349 0.000) 3.830 10.462 ( -1.963 1.531 0.000) 2.489 10.462 ( 1.963 1.531 0.000) 2.489 14.527 ( -0.648 0.937 0.000) 1.140 14.527 ( 0.648 0.937 0.000) 1.140 14.576 ( -0.763 -0.896 0.000) 1.177 14.576 ( 0.763 -0.896 0.000) 1.177 14.890 ( -0.805 0.479 0.000) 0.937 14.890 ( 0.805 0.479 0.000) 0.937 14.901 ( -0.870 0.015 0.000) 0.870 14.901 ( 0.870 0.015 0.000) 0.870 15.103 ( -0.134 2.547 0.000) 2.551 15.103 ( 0.134 2.547 0.000) 2.551 15.179 ( -0.020 -0.524 0.000) 0.524 15.179 ( 0.020 -0.524 0.000) 0.524 19.591 ( -0.994 -0.071 0.000) 0.997 19.591 ( 0.994 -0.071 0.000) 0.997 19.713 ( -2.586 -7.092 0.000) 7.549 19.713 ( 2.586 -7.092 0.000) 7.549 28.587 ( -0.350 0.300 0.000) 0.461 28.587 ( 0.350 0.300 0.000) 0.461 28.623 ( -0.455 -1.365 0.000) 1.439 28.623 ( 0.455 -1.365 0.000) 1.439 33.156 ( -0.215 1.444 0.000) 1.460 33.156 ( 0.215 1.444 0.000) 1.460 33.290 ( -0.350 -4.653 0.000) 4.666 33.290 ( 0.350 -4.653 0.000) 4.666 33.850 ( -12.393 4.698 0.000) 13.253 33.850 ( 12.393 4.698 0.000) 13.253 33.897 ( -13.398 3.885 0.000) 13.950 33.897 ( 13.398 3.885 0.000) 13.950 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.00 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 -4.278 0.000) 4.278 0.757 ( 0.000 4.278 0.000) 4.278 1.050 ( 0.000 -7.019 0.000) 7.019 1.050 ( 0.000 7.019 0.000) 7.019 1.369 ( 0.000 -3.068 0.000) 3.068 1.369 ( 0.000 3.068 0.000) 3.068 1.400 ( 0.000 -3.391 0.000) 3.391 1.400 ( 0.000 3.391 0.000) 3.391 1.436 ( 0.000 -4.409 0.000) 4.409 1.436 ( 0.000 4.409 0.000) 4.409 1.537 ( 0.000 -4.671 0.000) 4.671 1.537 ( 0.000 4.671 0.000) 4.671 1.540 ( 0.000 -0.980 0.000) 0.980 1.540 ( 0.000 0.980 0.000) 0.980 1.588 ( 0.000 -2.670 0.000) 2.670 1.588 ( 0.000 2.670 0.000) 2.670 1.879 ( 0.000 -2.199 0.000) 2.199 1.879 ( 0.000 2.199 0.000) 2.199 2.006 ( 0.000 -2.691 0.000) 2.691 2.006 ( 0.000 2.691 0.000) 2.691 2.119 ( 0.000 -11.232 0.000) 11.232 2.119 ( 0.000 11.232 0.000) 11.232 2.123 ( 0.000 -1.829 0.000) 1.829 2.123 ( 0.000 1.829 0.000) 1.829 2.338 ( 0.000 -0.284 0.000) 0.284 2.338 ( 0.000 0.284 0.000) 0.284 2.495 ( 0.000 -0.914 0.000) 0.914 2.495 ( 0.000 0.914 0.000) 0.914 2.626 ( 0.000 -0.692 0.000) 0.692 2.626 ( 0.000 0.692 0.000) 0.692 2.725 ( 0.000 -4.441 0.000) 4.441 2.725 ( 0.000 4.441 0.000) 4.441 2.813 ( 0.000 -6.802 0.000) 6.802 2.813 ( 0.000 6.802 0.000) 6.802 2.873 ( 0.000 -1.578 0.000) 1.578 2.873 ( 0.000 1.578 0.000) 1.578 2.930 ( 0.000 -2.216 0.000) 2.216 2.930 ( 0.000 2.216 0.000) 2.216 3.028 ( 0.000 -4.894 0.000) 4.894 3.028 ( 0.000 4.894 0.000) 4.894 3.201 ( 0.000 -4.486 0.000) 4.486 3.201 ( 0.000 4.486 0.000) 4.486 3.228 ( 0.000 -6.024 0.000) 6.024 3.228 ( 0.000 6.024 0.000) 6.024 3.507 ( 0.000 -0.641 0.000) 0.641 3.507 ( 0.000 0.641 0.000) 0.641 3.880 ( 0.000 -16.351 0.000) 16.351 3.880 ( 0.000 16.351 0.000) 16.351 10.195 ( 0.000 -0.623 0.000) 0.623 10.195 ( 0.000 0.623 0.000) 0.623 10.242 ( 0.000 -0.283 0.000) 0.283 10.242 ( 0.000 0.283 0.000) 0.283 10.365 ( 0.000 -0.683 0.000) 0.683 10.365 ( 0.000 0.683 0.000) 0.683 10.575 ( 0.000 -2.038 0.000) 2.038 10.575 ( 0.000 2.038 0.000) 2.038 14.575 ( 0.000 -0.599 0.000) 0.599 14.575 ( 0.000 0.599 0.000) 0.599 14.597 ( 0.000 -0.965 0.000) 0.965 14.597 ( 0.000 0.965 0.000) 0.965 14.861 ( 0.000 -0.565 0.000) 0.565 14.861 ( 0.000 0.565 0.000) 0.565 14.932 ( 0.000 -0.451 0.000) 0.451 14.932 ( 0.000 0.451 0.000) 0.451 15.204 ( 0.000 -2.451 0.000) 2.451 15.204 ( 0.000 2.451 0.000) 2.451 15.214 ( 0.000 -0.207 0.000) 0.207 15.214 ( 0.000 0.207 0.000) 0.207 19.254 ( 0.000 -3.836 0.000) 3.836 19.254 ( 0.000 3.836 0.000) 3.836 19.475 ( 0.000 -4.696 0.000) 4.696 19.475 ( 0.000 4.696 0.000) 4.696 28.579 ( 0.000 -1.121 0.000) 1.121 28.579 ( 0.000 1.121 0.000) 1.121 28.607 ( 0.000 -1.323 0.000) 1.323 28.607 ( 0.000 1.323 0.000) 1.323 33.171 ( 0.000 -1.857 0.000) 1.857 33.171 ( 0.000 1.857 0.000) 1.857 33.201 ( 0.000 -4.157 0.000) 4.157 33.201 ( 0.000 4.157 0.000) 4.157 33.513 ( 0.000 -0.268 0.000) 0.268 33.513 ( 0.000 0.268 0.000) 0.268 34.530 ( 0.000 -6.435 0.000) 6.435 34.530 ( 0.000 6.435 0.000) 6.435 ======================= Grid point 30 (18/60) ======================= q-point: ( 0.17 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 10.350 -4.442 0.000) 11.263 0.874 ( 10.350 4.442 0.000) 11.263 1.090 ( 3.624 -6.241 0.000) 7.217 1.090 ( 3.624 6.241 0.000) 7.217 1.369 ( -0.094 -3.020 0.000) 3.022 1.369 ( -0.094 3.020 0.000) 3.022 1.424 ( 1.572 -5.646 0.000) 5.861 1.424 ( 1.572 5.646 0.000) 5.861 1.449 ( 1.269 -5.306 0.000) 5.455 1.449 ( 1.269 5.306 0.000) 5.455 1.539 ( -0.294 -0.408 0.000) 0.503 1.539 ( -0.294 0.408 0.000) 0.503 1.552 ( 1.862 -3.036 0.000) 3.562 1.552 ( 1.862 3.036 0.000) 3.562 1.598 ( 0.965 -2.447 0.000) 2.631 1.598 ( 0.965 2.447 0.000) 2.631 1.845 ( -2.982 -1.588 0.000) 3.378 1.845 ( -2.982 1.588 0.000) 3.378 1.931 ( -6.783 -2.699 0.000) 7.300 1.931 ( -6.783 2.699 0.000) 7.300 2.134 ( 1.565 -2.285 0.000) 2.770 2.134 ( 1.565 2.285 0.000) 2.770 2.149 ( 2.647 -9.746 0.000) 10.099 2.149 ( 2.647 9.746 0.000) 10.099 2.376 ( 2.839 -3.057 0.000) 4.172 2.376 ( 2.839 3.057 0.000) 4.172 2.472 ( -1.480 -1.850 0.000) 2.369 2.472 ( -1.480 1.850 0.000) 2.369 2.653 ( 1.783 -1.943 0.000) 2.637 2.653 ( 1.783 1.943 0.000) 2.637 2.736 ( 0.580 -3.813 0.000) 3.857 2.736 ( 0.580 3.813 0.000) 3.857 2.818 ( 0.591 -5.521 0.000) 5.553 2.818 ( 0.591 5.521 0.000) 5.553 2.876 ( 0.005 -2.557 0.000) 2.557 2.876 ( 0.005 2.557 0.000) 2.557 2.919 ( -0.525 -1.080 0.000) 1.201 2.919 ( -0.525 1.080 0.000) 1.201 3.004 ( -2.029 -5.052 0.000) 5.444 3.004 ( -2.029 5.052 0.000) 5.444 3.211 ( 0.715 -4.749 0.000) 4.802 3.211 ( 0.715 4.749 0.000) 4.802 3.215 ( -1.055 -6.990 0.000) 7.069 3.215 ( -1.055 6.990 0.000) 7.069 3.526 ( 1.985 -1.336 0.000) 2.393 3.526 ( 1.985 1.336 0.000) 2.393 3.868 ( -1.445 -15.305 0.000) 15.373 3.868 ( -1.445 15.305 0.000) 15.373 10.205 ( 0.914 -0.638 0.000) 1.114 10.205 ( 0.914 0.638 0.000) 1.114 10.243 ( 0.030 -0.560 0.000) 0.561 10.243 ( 0.030 0.560 0.000) 0.561 10.379 ( 1.354 -1.013 0.000) 1.690 10.379 ( 1.354 1.013 0.000) 1.690 10.561 ( -1.378 -1.734 0.000) 2.214 10.561 ( -1.378 1.734 0.000) 2.214 14.565 ( -0.861 -0.735 0.000) 1.132 14.565 ( -0.861 0.735 0.000) 1.132 14.590 ( -0.685 -1.132 0.000) 1.323 14.590 ( -0.685 1.132 0.000) 1.323 14.867 ( 0.499 -0.546 0.000) 0.739 14.867 ( 0.499 0.546 0.000) 0.739 14.928 ( -0.403 -0.435 0.000) 0.593 14.928 ( -0.403 0.435 0.000) 0.593 15.190 ( -1.221 -2.312 0.000) 2.615 15.190 ( -1.221 2.312 0.000) 2.615 15.193 ( -1.720 -1.042 0.000) 2.011 15.193 ( -1.720 1.042 0.000) 2.011 19.341 ( 7.778 -2.151 0.000) 8.070 19.341 ( 7.778 2.151 0.000) 8.070 19.519 ( 3.915 -4.333 0.000) 5.839 19.519 ( 3.915 4.333 0.000) 5.839 28.582 ( 0.305 -1.113 0.000) 1.154 28.582 ( 0.305 1.113 0.000) 1.154 28.607 ( -0.004 -1.244 0.000) 1.244 28.607 ( -0.004 1.244 0.000) 1.244 33.182 ( 0.900 -2.308 0.000) 2.477 33.182 ( 0.900 2.308 0.000) 2.477 33.202 ( 0.093 -4.079 0.000) 4.080 33.202 ( 0.093 4.079 0.000) 4.080 33.554 ( 4.208 -0.591 0.000) 4.249 33.554 ( 4.208 0.591 0.000) 4.249 34.434 ( -9.121 -5.208 0.000) 10.503 34.434 ( -9.121 5.208 0.000) 10.503 ======================= Grid point 32 (19/60) ======================= q-point: ( 0.33 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 10.905 -4.243 0.000) 11.701 1.106 ( 10.905 4.243 0.000) 11.701 1.175 ( 4.190 -3.451 0.000) 5.428 1.175 ( 4.190 3.451 0.000) 5.428 1.371 ( 0.781 -1.720 0.000) 1.889 1.371 ( 0.781 1.720 0.000) 1.889 1.444 ( 0.590 -7.479 0.000) 7.503 1.444 ( 0.590 7.479 0.000) 7.503 1.481 ( 1.547 -4.540 0.000) 4.797 1.481 ( 1.547 4.540 0.000) 4.797 1.521 ( -1.438 -1.889 0.000) 2.375 1.521 ( -1.438 1.889 0.000) 2.375 1.606 ( 2.414 -1.054 0.000) 2.634 1.606 ( 2.414 1.054 0.000) 2.634 1.614 ( 0.196 -1.696 0.000) 1.708 1.614 ( 0.196 1.696 0.000) 1.708 1.776 ( -3.447 -1.590 0.000) 3.796 1.776 ( -3.447 1.590 0.000) 3.796 1.776 ( -7.206 -3.135 0.000) 7.859 1.776 ( -7.206 3.135 0.000) 7.859 2.183 ( 2.896 -4.627 0.000) 5.458 2.183 ( 2.896 4.627 0.000) 5.458 2.207 ( 2.547 -7.648 0.000) 8.061 2.207 ( 2.547 7.648 0.000) 8.061 2.425 ( 1.712 -3.532 0.000) 3.925 2.425 ( 1.712 3.532 0.000) 3.925 2.451 ( -0.648 -1.983 0.000) 2.087 2.451 ( -0.648 1.983 0.000) 2.087 2.682 ( 1.229 -3.689 0.000) 3.888 2.682 ( 1.229 3.689 0.000) 3.888 2.734 ( -0.794 -2.903 0.000) 3.010 2.734 ( -0.794 2.903 0.000) 3.010 2.833 ( 0.646 -3.424 0.000) 3.485 2.833 ( 0.646 3.424 0.000) 3.485 2.863 ( -1.041 -3.721 0.000) 3.863 2.863 ( -1.041 3.721 0.000) 3.863 2.928 ( 1.122 -4.241 0.000) 4.387 2.928 ( 1.122 4.241 0.000) 4.387 2.966 ( -1.370 -5.667 0.000) 5.830 2.966 ( -1.370 5.667 0.000) 5.830 3.196 ( -0.554 -6.116 0.000) 6.141 3.196 ( -0.554 6.116 0.000) 6.141 3.215 ( -0.479 -4.746 0.000) 4.770 3.215 ( -0.479 4.746 0.000) 4.770 3.592 ( 4.610 -4.068 0.000) 6.148 3.592 ( 4.610 4.068 0.000) 6.148 3.811 ( -4.347 -12.321 0.000) 13.065 3.811 ( -4.347 12.321 0.000) 13.065 10.225 ( 0.889 -0.924 0.000) 1.282 10.225 ( 0.889 0.924 0.000) 1.282 10.243 ( -0.076 -0.900 0.000) 0.903 10.243 ( -0.076 0.900 0.000) 0.903 10.417 ( 2.374 -1.265 0.000) 2.690 10.417 ( 2.374 1.265 0.000) 2.690 10.522 ( -2.368 -0.949 0.000) 2.551 10.522 ( -2.368 0.949 0.000) 2.551 14.550 ( -0.421 -1.141 0.000) 1.216 14.550 ( -0.421 1.141 0.000) 1.216 14.571 ( -1.062 -1.363 0.000) 1.728 14.571 ( -1.062 1.363 0.000) 1.728 14.880 ( 0.841 -0.444 0.000) 0.951 14.880 ( 0.841 0.444 0.000) 0.951 14.916 ( -0.756 -0.346 0.000) 0.832 14.916 ( -0.756 0.346 0.000) 0.832 15.161 ( -1.178 -1.909 0.000) 2.243 15.161 ( -1.178 1.909 0.000) 2.243 15.164 ( -1.146 -2.148 0.000) 2.435 15.164 ( -1.146 2.148 0.000) 2.435 19.512 ( 7.788 -1.379 0.000) 7.909 19.512 ( 7.788 1.379 0.000) 7.909 19.600 ( 3.205 -3.656 0.000) 4.862 19.600 ( 3.205 3.656 0.000) 4.862 28.590 ( 0.480 -1.039 0.000) 1.144 28.590 ( 0.480 1.039 0.000) 1.144 28.605 ( -0.160 -1.072 0.000) 1.084 28.605 ( -0.160 1.072 0.000) 1.084 33.199 ( 0.619 -3.070 0.000) 3.132 33.199 ( 0.619 3.070 0.000) 3.132 33.204 ( 0.121 -3.871 0.000) 3.873 33.204 ( 0.121 3.871 0.000) 3.873 33.688 ( 9.213 -1.063 0.000) 9.275 33.688 ( 9.213 1.063 0.000) 9.275 34.195 ( -13.718 -2.968 0.000) 14.035 34.195 ( -13.718 2.968 0.000) 14.035 ======================= Grid point 34 (20/60) ======================= q-point: (-0.50 -0.50 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -0.281 -0.626 0.000) 0.686 1.226 ( 0.281 -0.626 0.000) 0.686 1.226 ( -0.281 0.626 0.000) 0.686 1.226 ( 0.281 0.626 0.000) 0.686 1.431 ( -3.729 -3.525 0.000) 5.132 1.431 ( 3.729 -3.525 0.000) 5.132 1.431 ( -3.729 3.525 0.000) 5.132 1.431 ( 3.729 3.525 0.000) 5.132 1.493 ( -0.650 -2.062 0.000) 2.162 1.493 ( 0.650 -2.062 0.000) 2.162 1.493 ( -0.650 2.062 0.000) 2.162 1.493 ( 0.650 2.062 0.000) 2.162 1.609 ( -0.233 -1.279 0.000) 1.300 1.609 ( 0.233 -1.279 0.000) 1.300 1.609 ( -0.233 1.279 0.000) 1.300 1.609 ( 0.233 1.279 0.000) 1.300 1.722 ( -1.486 -2.398 0.000) 2.821 1.722 ( 1.486 -2.398 0.000) 2.821 1.722 ( -1.486 2.398 0.000) 2.821 1.722 ( 1.486 2.398 0.000) 2.821 2.227 ( -0.859 -5.938 0.000) 6.000 2.227 ( 0.859 -5.938 0.000) 6.000 2.227 ( -0.859 5.938 0.000) 6.000 2.227 ( 0.859 5.938 0.000) 6.000 2.443 ( -0.305 -2.308 0.000) 2.328 2.443 ( 0.305 -2.308 0.000) 2.328 2.443 ( -0.305 2.308 0.000) 2.328 2.443 ( 0.305 2.308 0.000) 2.328 2.709 ( -1.457 -3.825 0.000) 4.093 2.709 ( 1.457 -3.825 0.000) 4.093 2.709 ( -1.457 3.825 0.000) 4.093 2.709 ( 1.457 3.825 0.000) 4.093 2.844 ( -0.684 -3.560 0.000) 3.625 2.844 ( 0.684 -3.560 0.000) 3.625 2.844 ( -0.684 3.560 0.000) 3.625 2.844 ( 0.684 3.560 0.000) 3.625 2.948 ( -0.748 -6.301 0.000) 6.345 2.948 ( 0.748 -6.301 0.000) 6.345 2.948 ( -0.748 6.301 0.000) 6.345 2.948 ( 0.748 6.301 0.000) 6.345 3.199 ( -0.771 -4.745 0.000) 4.808 3.199 ( 0.771 -4.745 0.000) 4.808 3.199 ( -0.771 4.745 0.000) 4.808 3.199 ( 0.771 4.745 0.000) 4.808 3.703 ( -5.946 -8.216 0.000) 10.142 3.703 ( 5.946 -8.216 0.000) 10.142 3.703 ( -5.946 8.216 0.000) 10.142 3.703 ( 5.946 8.216 0.000) 10.142 10.238 ( -0.411 -1.065 0.000) 1.141 10.238 ( 0.411 -1.065 0.000) 1.141 10.238 ( -0.411 1.065 0.000) 1.141 10.238 ( 0.411 1.065 0.000) 1.141 10.470 ( -2.734 -0.741 0.000) 2.833 10.470 ( -2.734 0.741 0.000) 2.833 10.470 ( 2.734 -0.741 0.000) 2.833 10.470 ( 2.734 0.741 0.000) 2.833 14.553 ( -0.649 -1.393 0.000) 1.537 14.553 ( 0.649 -1.393 0.000) 1.537 14.553 ( -0.649 1.393 0.000) 1.537 14.553 ( 0.649 1.393 0.000) 1.537 14.899 ( -0.941 -0.312 0.000) 0.991 14.899 ( -0.941 0.312 0.000) 0.991 14.899 ( 0.941 -0.312 0.000) 0.991 14.899 ( 0.941 0.312 0.000) 0.991 15.150 ( -0.139 -2.144 0.000) 2.148 15.150 ( 0.139 -2.144 0.000) 2.148 15.150 ( -0.139 2.144 0.000) 2.148 15.150 ( 0.139 2.144 0.000) 2.148 19.616 ( -2.126 -2.907 0.000) 3.601 19.616 ( 2.126 -2.907 0.000) 3.601 19.616 ( -2.126 2.907 0.000) 3.601 19.616 ( 2.126 2.907 0.000) 3.601 28.600 ( -0.399 -0.975 0.000) 1.053 28.600 ( 0.399 -0.975 0.000) 1.053 28.600 ( -0.399 0.975 0.000) 1.053 28.600 ( 0.399 0.975 0.000) 1.053 33.205 ( -0.082 -3.562 0.000) 3.563 33.205 ( 0.082 -3.562 0.000) 3.563 33.205 ( -0.082 3.562 0.000) 3.563 33.205 ( 0.082 3.562 0.000) 3.563 33.917 ( -13.159 -1.593 0.000) 13.255 33.917 ( -13.159 1.593 0.000) 13.255 33.917 ( 13.159 -1.593 0.000) 13.255 33.917 ( 13.159 1.593 0.000) 13.255 ======================= Grid point 63 (21/60) ======================= q-point: ( 0.00 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.253 ( 0.000 0.000 13.329) 13.329 0.287 ( 0.000 0.000 15.432) 15.432 0.590 ( 0.000 0.000 31.092) 31.092 0.749 ( 0.000 0.000 -3.432) 3.432 0.959 ( 0.000 0.000 -5.676) 5.676 1.067 ( 0.000 0.000 1.011) 1.011 1.253 ( 0.000 0.000 -5.390) 5.390 1.343 ( 0.000 0.000 0.837) 0.837 1.442 ( 0.000 0.000 -1.427) 1.427 1.487 ( 0.000 0.000 0.241) 0.241 1.492 ( 0.000 0.000 2.523) 2.523 1.514 ( 0.000 0.000 -0.352) 0.352 1.534 ( 0.000 0.000 4.095) 4.095 1.598 ( 0.000 0.000 5.655) 5.655 1.600 ( 0.000 0.000 -1.414) 1.414 1.676 ( 0.000 0.000 -0.333) 0.333 1.764 ( 0.000 0.000 1.202) 1.202 1.765 ( 0.000 0.000 -3.104) 3.104 1.824 ( 0.000 0.000 -1.380) 1.380 1.905 ( 0.000 0.000 -4.397) 4.397 1.945 ( 0.000 0.000 -1.261) 1.261 2.078 ( 0.000 0.000 0.643) 0.643 2.116 ( 0.000 0.000 -5.038) 5.038 2.175 ( 0.000 0.000 -2.439) 2.439 2.264 ( 0.000 0.000 3.808) 3.808 2.273 ( 0.000 0.000 2.191) 2.191 2.409 ( 0.000 0.000 0.904) 0.904 2.433 ( 0.000 0.000 -0.950) 0.950 2.449 ( 0.000 0.000 3.034) 3.034 2.549 ( 0.000 0.000 0.649) 0.649 2.575 ( 0.000 0.000 -1.821) 1.821 2.640 ( 0.000 0.000 -2.745) 2.745 2.703 ( 0.000 0.000 -4.216) 4.216 2.714 ( 0.000 0.000 -3.475) 3.475 2.739 ( 0.000 0.000 1.866) 1.866 2.819 ( 0.000 0.000 -1.260) 1.260 2.912 ( 0.000 0.000 5.099) 5.099 2.975 ( 0.000 0.000 -0.000) 0.000 3.036 ( 0.000 0.000 1.942) 1.942 3.039 ( 0.000 0.000 -0.067) 0.067 3.041 ( 0.000 0.000 -1.195) 1.195 3.089 ( 0.000 0.000 -2.325) 2.325 3.136 ( 0.000 0.000 -1.148) 1.148 3.247 ( 0.000 0.000 8.655) 8.655 3.326 ( 0.000 0.000 -7.663) 7.663 3.680 ( 0.000 0.000 -4.320) 4.320 4.081 ( 0.000 0.000 10.477) 10.477 4.597 ( 0.000 0.000 -4.569) 4.569 10.187 ( 0.000 0.000 0.910) 0.910 10.237 ( 0.000 0.000 0.322) 0.322 10.242 ( 0.000 0.000 0.010) 0.010 10.243 ( 0.000 0.000 -0.030) 0.030 10.324 ( 0.000 0.000 0.180) 0.180 10.337 ( 0.000 0.000 0.032) 0.032 10.337 ( 0.000 0.000 0.751) 0.751 10.478 ( 0.000 0.000 -1.978) 1.978 14.565 ( 0.000 0.000 0.109) 0.109 14.607 ( 0.000 0.000 -0.945) 0.945 14.615 ( 0.000 0.000 -0.114) 0.114 14.637 ( 0.000 0.000 -0.447) 0.447 14.904 ( 0.000 0.000 0.168) 0.168 14.913 ( 0.000 0.000 2.189) 2.189 14.915 ( 0.000 0.000 -0.129) 0.129 14.966 ( 0.000 0.000 0.206) 0.206 14.981 ( 0.000 0.000 -0.176) 0.176 15.091 ( 0.000 0.000 -3.350) 3.350 15.191 ( 0.000 0.000 1.468) 1.468 15.191 ( 0.000 0.000 0.593) 0.593 19.109 ( 0.000 0.000 1.545) 1.545 19.293 ( 0.000 0.000 -4.311) 4.311 19.542 ( 0.000 0.000 5.161) 5.161 19.802 ( 0.000 0.000 -2.579) 2.579 28.545 ( 0.000 0.000 0.036) 0.036 28.557 ( 0.000 0.000 -0.327) 0.327 28.645 ( 0.000 0.000 0.759) 0.759 28.703 ( 0.000 0.000 -0.750) 0.750 33.171 ( 0.000 0.000 2.506) 2.506 33.332 ( 0.000 0.000 0.037) 0.037 33.342 ( 0.000 0.000 -0.170) 0.170 33.350 ( 0.000 0.000 -1.989) 1.989 33.356 ( 0.000 0.000 0.490) 0.490 33.389 ( 0.000 0.000 -0.381) 0.381 34.360 ( 0.000 0.000 1.451) 1.451 34.473 ( 0.000 0.000 -1.381) 1.381 ======================= Grid point 64 (22/60) ======================= q-point: ( 0.17 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 7.277 0.000 10.202) 12.531 0.449 ( 11.099 0.000 11.027) 15.645 0.756 ( 0.313 0.000 -1.742) 1.769 0.813 ( 19.243 0.000 18.491) 26.688 1.024 ( 6.471 0.000 -4.254) 7.744 1.076 ( 0.895 0.000 -0.939) 1.297 1.216 ( -3.239 0.000 -5.927) 6.754 1.335 ( -2.246 0.000 -0.555) 2.314 1.420 ( -1.400 0.000 -1.512) 2.060 1.491 ( 0.466 0.000 1.266) 1.349 1.491 ( 0.335 0.000 3.825) 3.840 1.516 ( -0.266 0.000 2.293) 2.308 1.532 ( 0.833 0.000 2.664) 2.791 1.612 ( 1.559 0.000 3.073) 3.446 1.628 ( 2.075 0.000 -1.303) 2.451 1.703 ( 2.410 0.000 -0.008) 2.410 1.759 ( 1.389 0.000 -0.731) 1.569 1.820 ( -0.568 0.000 -1.673) 1.766 1.830 ( 3.521 0.000 -1.680) 3.902 1.903 ( -1.192 0.000 -1.223) 1.707 1.950 ( 2.420 0.000 -3.377) 4.154 2.084 ( 0.664 0.000 0.909) 1.126 2.100 ( -1.496 0.000 -2.802) 3.176 2.175 ( -0.016 0.000 -1.825) 1.825 2.254 ( -0.141 0.000 3.041) 3.045 2.297 ( 1.413 0.000 1.952) 2.410 2.377 ( -4.471 0.000 -1.564) 4.737 2.403 ( -0.557 0.000 0.962) 1.112 2.443 ( -0.577 0.000 3.327) 3.376 2.471 ( -9.507 0.000 -0.746) 9.536 2.538 ( -0.730 0.000 0.205) 0.758 2.648 ( -3.499 0.000 -0.828) 3.596 2.654 ( 1.208 0.000 -2.913) 3.153 2.714 ( 0.014 0.000 -3.450) 3.450 2.762 ( 1.236 0.000 -0.611) 1.379 2.836 ( 0.314 0.000 -0.723) 0.788 2.924 ( 1.609 0.000 5.102) 5.349 2.969 ( 0.208 0.000 3.350) 3.356 2.981 ( 0.637 0.000 0.055) 0.640 3.034 ( -0.233 0.000 1.712) 1.728 3.087 ( -0.095 0.000 -2.118) 2.120 3.124 ( 1.570 0.000 -0.500) 1.648 3.128 ( -0.708 0.000 -1.103) 1.311 3.221 ( -1.805 0.000 4.084) 4.465 3.400 ( 6.277 0.000 -2.313) 6.690 3.759 ( 7.164 0.000 -4.709) 8.573 4.029 ( -4.666 0.000 10.218) 11.233 4.518 ( -6.203 0.000 -4.264) 7.527 10.194 ( 0.734 0.000 1.015) 1.252 10.247 ( 0.556 0.000 -0.004) 0.556 10.248 ( 0.458 0.000 -0.014) 0.458 10.259 ( 2.005 0.000 -0.107) 2.008 10.318 ( -0.554 0.000 0.168) 0.579 10.330 ( -0.630 0.000 -0.133) 0.644 10.334 ( -0.817 0.000 1.760) 1.940 10.473 ( -0.567 0.000 -1.751) 1.840 14.590 ( -0.693 0.000 -1.287) 1.462 14.596 ( -0.973 0.000 -0.612) 1.149 14.607 ( 1.018 0.000 -2.496) 2.695 14.636 ( -0.037 0.000 -1.141) 1.142 14.907 ( -0.483 0.000 2.244) 2.295 14.909 ( 0.541 0.000 0.141) 0.559 14.919 ( 0.341 0.000 -0.103) 0.356 14.963 ( -0.315 0.000 0.186) 0.365 14.976 ( -0.468 0.000 -0.157) 0.493 15.011 ( -7.373 0.000 7.283) 10.364 15.086 ( -0.591 0.000 -2.455) 2.525 15.163 ( -2.500 0.000 0.669) 2.588 19.390 ( 8.984 0.000 -2.162) 9.240 19.582 ( 3.738 0.000 4.323) 5.716 19.835 ( 23.455 0.000 -24.513) 33.927 19.868 ( 13.823 0.000 -12.558) 18.676 28.566 ( 0.813 0.000 -0.276) 0.859 28.618 ( 2.241 0.000 -3.680) 4.308 28.658 ( 2.192 0.000 -1.793) 2.832 28.702 ( -0.064 0.000 -0.852) 0.855 33.177 ( 0.746 0.000 3.207) 3.293 33.334 ( 0.143 0.000 0.072) 0.160 33.345 ( 0.326 0.000 -0.189) 0.377 33.354 ( -0.155 0.000 0.464) 0.489 33.386 ( -0.283 0.000 -0.370) 0.466 33.393 ( 4.109 0.000 -2.099) 4.614 33.807 ( -31.840 0.000 34.001) 46.582 34.266 ( -9.259 0.000 0.013) 9.259 ======================= Grid point 65 (23/60) ======================= q-point: ( 0.33 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 8.249 0.000 6.826) 10.707 0.682 ( 11.814 0.000 7.175) 13.822 0.740 ( -2.394 0.000 1.691) 2.931 1.064 ( -0.959 0.000 -0.337) 1.016 1.096 ( 0.903 0.000 -4.190) 4.286 1.149 ( -2.828 0.000 -6.513) 7.101 1.269 ( 3.215 0.000 -5.020) 5.961 1.299 ( 17.036 0.000 7.736) 18.710 1.402 ( -0.471 0.000 -4.098) 4.125 1.499 ( 0.173 0.000 4.111) 4.115 1.507 ( -0.296 0.000 3.353) 3.366 1.524 ( 2.806 0.000 4.813) 5.571 1.561 ( 1.543 0.000 3.563) 3.883 1.661 ( 3.165 0.000 0.061) 3.165 1.667 ( 1.531 0.000 -1.331) 2.029 1.746 ( 1.039 0.000 0.521) 1.162 1.792 ( -2.337 0.000 -1.889) 3.005 1.809 ( 3.209 0.000 -0.593) 3.264 1.837 ( -2.743 0.000 -0.625) 2.813 1.914 ( 1.946 0.000 -0.636) 2.047 1.976 ( -0.763 0.000 -1.851) 2.002 2.106 ( 1.536 0.000 1.457) 2.117 2.117 ( 2.890 0.000 -3.140) 4.268 2.168 ( -0.834 0.000 0.456) 0.950 2.216 ( -12.717 0.000 2.111) 12.891 2.265 ( 1.283 0.000 0.896) 1.564 2.307 ( -3.484 0.000 -3.390) 4.861 2.316 ( 0.077 0.000 0.461) 0.467 2.394 ( -0.014 0.000 2.104) 2.104 2.427 ( -0.959 0.000 3.481) 3.610 2.526 ( -0.303 0.000 -0.186) 0.355 2.583 ( -2.900 0.000 0.343) 2.920 2.682 ( 1.395 0.000 -3.238) 3.526 2.713 ( -0.158 0.000 -3.437) 3.440 2.786 ( 1.106 0.000 -0.468) 1.201 2.828 ( -0.819 0.000 0.613) 1.023 2.963 ( 1.578 0.000 2.763) 3.181 2.981 ( 0.381 0.000 1.176) 1.237 2.998 ( 0.895 0.000 0.269) 0.935 3.027 ( -0.478 0.000 1.204) 1.295 3.087 ( 0.092 0.000 -1.650) 1.652 3.110 ( -0.969 0.000 -1.058) 1.434 3.144 ( 0.903 0.000 1.942) 2.141 3.190 ( -1.254 0.000 3.440) 3.661 3.551 ( 8.415 0.000 1.674) 8.580 3.891 ( -5.214 0.000 5.641) 7.682 3.950 ( 7.665 0.000 -2.909) 8.198 4.362 ( -9.195 0.000 -5.386) 10.656 10.216 ( 1.389 0.000 1.146) 1.800 10.261 ( 0.789 0.000 0.021) 0.789 10.263 ( 0.933 0.000 -0.035) 0.933 10.282 ( -1.003 0.000 0.198) 1.022 10.303 ( -0.856 0.000 0.133) 0.866 10.313 ( -1.036 0.000 -0.107) 1.041 10.336 ( 2.393 0.000 1.487) 2.818 10.449 ( -1.905 0.000 -1.115) 2.207 14.563 ( -1.048 0.000 -0.388) 1.118 14.573 ( -1.167 0.000 -0.382) 1.228 14.624 ( 0.394 0.000 -2.474) 2.506 14.638 ( 0.007 0.000 -3.175) 3.175 14.898 ( -0.225 0.000 2.461) 2.471 14.924 ( 0.903 0.000 0.072) 0.906 14.927 ( -2.103 0.000 4.434) 4.908 14.928 ( 0.578 0.000 -0.034) 0.579 14.954 ( -0.550 0.000 0.129) 0.565 14.963 ( -0.832 0.000 -0.101) 0.838 15.077 ( -0.194 0.000 -2.009) 2.018 15.114 ( -2.086 0.000 -0.566) 2.161 19.576 ( 7.937 0.000 1.118) 8.016 19.659 ( 3.063 0.000 3.692) 4.797 20.000 ( 8.153 0.000 -4.444) 9.286 20.167 ( 4.592 0.000 -18.068) 18.643 28.587 ( 1.192 0.000 -0.189) 1.207 28.624 ( -0.443 0.000 -0.538) 0.697 28.696 ( 0.869 0.000 -3.360) 3.471 28.702 ( 0.064 0.000 -1.389) 1.390 33.204 ( 2.018 0.000 5.499) 5.857 33.338 ( 0.257 0.000 0.164) 0.305 33.349 ( -0.258 0.000 0.371) 0.452 33.355 ( 0.539 0.000 -0.217) 0.581 33.378 ( -0.506 0.000 -0.339) 0.609 33.392 ( -8.620 0.000 17.252) 19.286 33.554 ( 7.055 0.000 0.667) 7.086 34.029 ( -13.365 0.000 -2.181) 13.542 ======================= Grid point 66 (24/60) ======================= q-point: (-0.50 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -6.256 0.000 4.379) 7.636 0.652 ( 6.256 0.000 4.379) 7.636 0.913 ( -10.725 0.000 3.692) 11.343 0.913 ( 10.725 0.000 3.692) 11.343 1.112 ( -0.966 0.000 -5.948) 6.026 1.112 ( 0.966 0.000 -5.948) 6.026 1.338 ( -3.656 0.000 -7.504) 8.347 1.338 ( 3.656 0.000 -7.504) 8.347 1.503 ( -0.262 0.000 4.119) 4.127 1.503 ( 0.262 0.000 4.119) 4.127 1.570 ( -1.293 0.000 4.492) 4.675 1.570 ( 1.293 0.000 4.492) 4.675 1.659 ( -7.432 0.000 0.845) 7.480 1.659 ( 7.432 0.000 0.845) 7.480 1.731 ( -3.529 0.000 -1.354) 3.780 1.731 ( 3.529 0.000 -1.354) 3.780 1.754 ( -3.344 0.000 3.066) 4.537 1.754 ( 3.344 0.000 3.066) 4.537 1.904 ( -6.638 0.000 -0.493) 6.656 1.904 ( 6.638 0.000 -0.493) 6.656 1.964 ( -1.610 0.000 0.380) 1.655 1.964 ( 1.610 0.000 0.380) 1.655 2.141 ( -1.733 0.000 1.668) 2.406 2.141 ( 1.733 0.000 1.668) 2.406 2.235 ( -4.336 0.000 -3.807) 5.770 2.235 ( 4.336 0.000 -3.807) 5.770 2.297 ( -1.609 0.000 -0.328) 1.642 2.297 ( 1.609 0.000 -0.328) 1.642 2.406 ( -1.013 0.000 3.214) 3.370 2.406 ( 1.013 0.000 3.214) 3.370 2.537 ( -1.510 0.000 0.153) 1.518 2.537 ( 1.510 0.000 0.153) 1.518 2.704 ( -0.789 0.000 -3.428) 3.518 2.704 ( 0.789 0.000 -3.428) 3.518 2.808 ( -1.081 0.000 0.297) 1.121 2.808 ( 1.081 0.000 0.297) 1.121 2.981 ( -0.382 0.000 1.312) 1.366 2.981 ( 0.382 0.000 1.312) 1.366 3.015 ( -0.744 0.000 0.678) 1.007 3.015 ( 0.744 0.000 0.678) 1.007 3.093 ( -0.613 0.000 -1.222) 1.367 3.093 ( 0.613 0.000 -1.222) 1.367 3.166 ( -1.179 0.000 3.103) 3.319 3.166 ( 1.179 0.000 3.103) 3.319 3.727 ( -8.871 0.000 5.025) 10.195 3.727 ( 8.871 0.000 5.025) 10.195 4.158 ( -10.783 0.000 -5.603) 12.152 4.158 ( 10.783 0.000 -5.603) 12.152 10.249 ( -1.813 0.000 1.171) 2.158 10.249 ( 1.813 0.000 1.171) 2.158 10.276 ( -0.316 0.000 0.018) 0.317 10.276 ( 0.316 0.000 0.018) 0.317 10.294 ( -0.506 0.000 -0.013) 0.506 10.294 ( 0.506 0.000 -0.013) 0.506 10.398 ( -3.067 0.000 -0.241) 3.077 10.398 ( 3.067 0.000 -0.241) 3.077 14.556 ( -0.349 0.000 -0.287) 0.452 14.556 ( 0.349 0.000 -0.287) 0.452 14.632 ( -0.446 0.000 -2.819) 2.854 14.632 ( 0.446 0.000 -2.819) 2.854 14.902 ( -0.634 0.000 2.908) 2.976 14.902 ( 0.634 0.000 2.908) 2.976 14.940 ( -0.379 0.000 0.048) 0.382 14.940 ( 0.379 0.000 0.048) 0.382 14.945 ( -0.726 0.000 -0.016) 0.726 14.945 ( 0.726 0.000 -0.016) 0.726 15.084 ( -0.881 0.000 -1.343) 1.606 15.084 ( 0.881 0.000 -1.343) 1.606 19.676 ( -1.844 0.000 2.762) 3.321 19.676 ( 1.844 0.000 2.762) 3.321 20.145 ( -5.262 0.000 -8.269) 9.801 20.145 ( 5.262 0.000 -8.269) 9.801 28.610 ( -0.989 0.000 -0.219) 1.013 28.610 ( 0.989 0.000 -0.219) 1.013 28.703 ( -0.088 0.000 -2.038) 2.039 28.703 ( 0.088 0.000 -2.038) 2.039 33.265 ( -4.248 0.000 10.241) 11.087 33.265 ( 4.248 0.000 10.241) 11.087 33.343 ( -0.305 0.000 0.279) 0.413 33.343 ( 0.305 0.000 0.279) 0.413 33.366 ( -0.609 0.000 -0.289) 0.674 33.366 ( 0.609 0.000 -0.289) 0.674 33.763 ( -12.430 0.000 -2.814) 12.745 33.763 ( 12.430 0.000 -2.814) 12.745 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.12 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 7.047 11.185) 13.220 0.487 ( 0.000 13.174 10.458) 16.820 0.762 ( 0.000 14.792 15.870) 21.694 0.823 ( 0.000 6.639 -1.863) 6.895 0.953 ( 0.000 1.076 -4.975) 5.090 1.120 ( 0.000 5.639 3.509) 6.642 1.256 ( 0.000 -0.125 -5.822) 5.823 1.354 ( 0.000 1.130 0.700) 1.329 1.434 ( 0.000 -1.123 -0.426) 1.201 1.463 ( 0.000 -1.985 2.966) 3.569 1.516 ( 0.000 0.453 1.170) 1.255 1.556 ( 0.000 1.628 2.458) 2.949 1.565 ( 0.000 2.089 0.082) 2.091 1.599 ( 0.000 1.082 -0.844) 1.372 1.620 ( 0.000 2.975 2.305) 3.764 1.663 ( 0.000 -0.566 0.261) 0.623 1.732 ( 0.000 -2.743 0.665) 2.822 1.798 ( 0.000 3.939 -1.720) 4.298 1.839 ( 0.000 0.993 -0.656) 1.191 1.902 ( 0.000 -3.014 0.166) 3.019 1.904 ( 0.000 1.108 -4.711) 4.840 2.073 ( 0.000 -3.256 -2.469) 4.087 2.188 ( 0.000 7.219 -2.100) 7.518 2.222 ( 0.000 4.145 -2.125) 4.658 2.285 ( 0.000 1.587 2.129) 2.656 2.287 ( 0.000 1.254 0.781) 1.477 2.398 ( 0.000 -2.624 -3.153) 4.102 2.415 ( 0.000 0.861 0.189) 0.882 2.481 ( 0.000 2.426 3.495) 4.254 2.532 ( 0.000 -1.070 -0.304) 1.112 2.562 ( 0.000 -0.745 -1.283) 1.483 2.697 ( 0.000 0.179 -0.378) 0.419 2.719 ( 0.000 1.363 -3.072) 3.360 2.729 ( 0.000 5.274 -1.396) 5.456 2.799 ( 0.000 5.005 -1.003) 5.104 2.827 ( 0.000 0.719 -1.110) 1.322 2.883 ( 0.000 -1.773 5.479) 5.758 2.926 ( 0.000 -2.349 5.162) 5.671 3.025 ( 0.000 -1.312 -0.323) 1.351 3.075 ( 0.000 5.995 -0.344) 6.005 3.112 ( 0.000 3.209 0.047) 3.209 3.128 ( 0.000 3.830 -2.814) 4.752 3.184 ( 0.000 4.342 -0.919) 4.439 3.255 ( 0.000 -0.332 7.174) 7.182 3.302 ( 0.000 -2.051 -6.070) 6.407 3.627 ( 0.000 -5.084 -3.820) 6.359 3.989 ( 0.000 -8.687 10.215) 13.410 4.523 ( 0.000 -6.018 -6.342) 8.743 10.176 ( 0.000 -0.405 0.384) 0.558 10.221 ( 0.000 -0.561 -0.576) 0.804 10.273 ( 0.000 2.064 0.260) 2.081 10.282 ( 0.000 1.826 1.141) 2.153 10.313 ( 0.000 -1.139 0.168) 1.152 10.324 ( 0.000 0.629 -0.653) 0.907 10.355 ( 0.000 1.040 1.085) 1.503 10.498 ( 0.000 1.865 -1.971) 2.713 14.564 ( 0.000 -0.157 0.001) 0.157 14.591 ( 0.000 -1.002 -0.935) 1.371 14.611 ( 0.000 -0.331 0.054) 0.335 14.633 ( 0.000 -0.400 -0.460) 0.610 14.837 ( 0.000 -1.790 0.015) 1.791 14.881 ( 0.000 -1.836 -0.429) 1.885 14.952 ( 0.000 0.150 2.517) 2.521 14.969 ( 0.000 -0.748 0.193) 0.772 15.003 ( 0.000 3.060 0.939) 3.201 15.122 ( 0.000 2.374 -2.662) 3.567 15.210 ( 0.000 1.706 1.278) 2.132 15.228 ( 0.000 1.521 -0.520) 1.607 19.118 ( 0.000 0.932 1.476) 1.746 19.293 ( 0.000 0.173 -4.105) 4.109 19.522 ( 0.000 -1.948 5.013) 5.378 19.768 ( 0.000 -3.320 -2.413) 4.104 28.545 ( 0.000 0.035 0.085) 0.092 28.559 ( 0.000 0.248 -0.319) 0.404 28.639 ( 0.000 -0.505 0.690) 0.855 28.692 ( 0.000 -1.047 -0.665) 1.240 33.145 ( 0.000 -1.855 1.915) 2.666 33.266 ( 0.000 -3.421 5.767) 6.705 33.311 ( 0.000 -2.094 -2.367) 3.161 33.365 ( 0.000 1.241 0.351) 1.290 33.383 ( 0.000 2.421 0.233) 2.432 33.411 ( 0.000 2.071 -0.320) 2.095 34.341 ( 0.000 -1.328 1.868) 2.292 34.596 ( 0.000 5.123 -9.140) 10.478 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.17 0.12 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 8.948 8.324 7.868) 14.535 0.556 ( 6.767 11.164 8.749) 15.716 0.837 ( 1.033 7.268 -0.823) 7.387 0.917 ( 13.516 8.654 9.033) 18.417 1.024 ( 6.276 1.182 -3.905) 7.486 1.138 ( 2.802 6.620 3.721) 8.095 1.229 ( -2.278 0.910 -5.667) 6.175 1.349 ( -2.790 1.347 -0.345) 3.118 1.415 ( -0.133 -0.343 -1.187) 1.242 1.468 ( 0.765 -1.859 3.299) 3.863 1.514 ( 0.194 0.273 2.387) 2.411 1.555 ( 0.961 2.122 2.484) 3.405 1.583 ( 0.251 4.597 -0.089) 4.605 1.612 ( 1.133 0.629 0.935) 1.598 1.650 ( 2.540 1.486 0.781) 3.045 1.677 ( 1.944 -1.992 -0.008) 2.783 1.753 ( 0.756 -0.069 0.397) 0.856 1.774 ( -0.830 -0.441 -1.628) 1.880 1.871 ( 1.979 0.887 -0.939) 2.364 1.887 ( -0.966 -1.615 -0.545) 1.959 1.925 ( 1.425 -0.746 -4.250) 4.544 2.070 ( 0.308 -1.547 -1.001) 1.868 2.161 ( -1.163 5.830 -0.084) 5.946 2.211 ( -1.295 2.397 -0.930) 2.879 2.270 ( -0.505 2.025 0.668) 2.191 2.296 ( -0.850 -0.821 -1.237) 1.711 2.368 ( -1.255 0.225 -0.695) 1.452 2.416 ( -0.541 0.919 -0.260) 1.098 2.473 ( -4.156 1.875 1.252) 4.728 2.484 ( -3.855 1.840 2.298) 4.851 2.526 ( -0.274 -0.754 -0.246) 0.839 2.659 ( -2.761 1.497 0.968) 3.286 2.708 ( 0.058 3.384 -3.496) 4.866 2.741 ( -0.089 2.215 -1.015) 2.438 2.791 ( 0.021 3.031 -1.595) 3.425 2.838 ( 0.391 0.801 0.077) 0.895 2.904 ( 2.098 -0.702 3.276) 3.953 2.930 ( 0.893 -0.961 2.727) 3.027 3.069 ( 0.399 2.671 -1.020) 2.887 3.079 ( 1.296 1.813 1.721) 2.816 3.112 ( 0.710 4.444 -0.414) 4.519 3.141 ( 0.465 3.602 -2.632) 4.486 3.161 ( -1.539 1.784 0.619) 2.436 3.235 ( -0.376 1.180 1.164) 1.700 3.382 ( 5.741 -1.279 -0.028) 5.882 3.704 ( 6.949 -5.317 -4.178) 9.696 3.940 ( -4.429 -8.423 9.999) 13.803 4.458 ( -5.917 -5.438 -5.727) 9.868 10.188 ( 1.034 -0.261 0.549) 1.199 10.238 ( 1.506 -0.631 -0.724) 1.786 10.273 ( 0.182 1.943 0.355) 1.983 10.292 ( 0.791 1.766 1.290) 2.325 10.310 ( -0.266 -0.372 0.283) 0.538 10.326 ( -0.298 -0.005 0.109) 0.318 10.353 ( -0.162 1.802 0.199) 1.820 10.486 ( -1.181 1.353 -1.795) 2.539 14.564 ( -0.250 -1.894 -0.651) 2.019 14.583 ( -0.936 -0.931 -0.914) 1.606 14.600 ( -0.473 -0.340 -0.262) 0.639 14.628 ( -0.484 -0.523 -0.625) 0.948 14.842 ( 0.508 -1.570 0.077) 1.652 14.887 ( 0.490 -1.800 -0.433) 1.915 14.940 ( -1.072 -0.089 2.575) 2.791 14.963 ( -0.592 -0.767 0.145) 0.979 15.000 ( -0.243 3.019 1.022) 3.197 15.107 ( -6.026 4.473 2.115) 7.797 15.118 ( -0.953 3.069 -2.469) 4.052 15.185 ( -2.404 1.976 0.532) 3.157 19.386 ( 8.568 -0.393 -2.350) 8.893 19.549 ( 9.108 -5.267 -0.003) 10.521 19.614 ( 24.120 -12.190 -8.874) 28.445 19.820 ( 4.989 -3.750 -2.707) 6.803 28.566 ( 0.737 0.014 -0.335) 0.809 28.586 ( 2.422 -2.000 -1.567) 3.511 28.646 ( 0.765 -0.751 0.172) 1.085 28.691 ( -0.121 -1.080 -0.730) 1.310 33.154 ( 0.875 -1.811 2.453) 3.172 33.259 ( -0.632 -3.431 5.790) 6.760 33.337 ( 1.442 -0.887 -1.823) 2.487 33.375 ( 0.175 0.601 -0.423) 0.755 33.391 ( 2.249 2.080 0.467) 3.099 33.423 ( 1.569 2.819 -0.468) 3.260 34.153 ( -27.349 18.640 6.262) 33.685 34.257 ( -10.416 0.622 0.642) 10.455 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.33 0.12 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 6.553 11.711 5.629) 14.553 0.741 ( 10.218 6.095 5.926) 13.292 0.839 ( -1.148 8.638 1.919) 8.922 1.094 ( -0.325 2.851 -0.824) 2.985 1.115 ( 2.156 1.497 -3.176) 4.120 1.176 ( -2.687 2.168 -4.287) 5.504 1.287 ( 1.331 1.691 -5.640) 6.037 1.362 ( 16.046 5.698 6.822) 18.344 1.414 ( -0.077 1.322 -4.301) 4.500 1.488 ( 1.339 -0.659 3.415) 3.727 1.550 ( 3.140 1.333 4.529) 5.670 1.563 ( -1.338 3.619 1.448) 4.121 1.590 ( 1.970 3.037 3.252) 4.866 1.646 ( 1.849 -1.194 0.215) 2.211 1.687 ( -0.150 1.625 -1.081) 1.958 1.721 ( 1.779 -1.369 0.306) 2.265 1.747 ( 0.239 -1.478 0.782) 1.689 1.791 ( 1.434 -2.064 -1.056) 2.726 1.850 ( -2.480 -0.189 0.419) 2.522 1.909 ( 1.326 -0.915 -1.315) 2.079 1.935 ( -0.173 -2.988 -2.289) 3.768 2.091 ( -2.479 -1.183 -1.781) 3.274 2.156 ( -2.849 -0.718 1.537) 3.316 2.167 ( 1.715 3.866 0.580) 4.269 2.238 ( -3.341 1.185 -2.607) 4.400 2.272 ( -0.524 0.981 -2.225) 2.487 2.327 ( -3.301 3.962 1.221) 5.300 2.363 ( -0.252 2.804 0.255) 2.827 2.415 ( 0.072 2.107 1.569) 2.628 2.457 ( -1.422 2.459 3.215) 4.291 2.529 ( 0.643 0.740 0.046) 0.982 2.605 ( -2.623 2.463 1.500) 3.898 2.715 ( 0.638 2.591 -2.434) 3.612 2.737 ( -0.294 1.584 -1.667) 2.318 2.799 ( 0.706 1.672 -1.621) 2.433 2.837 ( -0.559 1.712 0.316) 1.828 2.942 ( 1.291 -0.928 0.617) 1.705 2.948 ( 0.655 -0.866 0.714) 1.300 3.067 ( 0.288 0.576 0.699) 0.950 3.099 ( 0.029 3.767 0.503) 3.800 3.120 ( -0.379 3.948 -1.323) 4.181 3.125 ( -0.475 3.756 -0.824) 3.874 3.167 ( 1.437 2.902 1.750) 3.681 3.228 ( -0.708 3.474 1.816) 3.983 3.514 ( 7.214 -3.305 2.603) 8.351 3.812 ( -5.516 -7.548 6.548) 11.414 3.890 ( 8.484 -5.677 -3.230) 10.707 4.302 ( -9.317 -5.567 -5.542) 12.187 10.213 ( 1.353 -0.189 0.860) 1.614 10.260 ( -0.065 -0.728 0.193) 0.756 10.281 ( 0.655 1.857 0.180) 1.978 10.308 ( 0.049 2.570 -0.239) 2.581 10.312 ( -0.369 0.397 0.255) 0.599 10.320 ( 1.727 -0.456 1.012) 2.053 10.348 ( -0.030 2.447 0.070) 2.448 10.449 ( -2.450 0.321 -1.235) 2.763 14.551 ( -0.743 -1.583 -0.403) 1.795 14.559 ( -1.035 -1.065 -0.797) 1.686 14.601 ( 0.288 -1.614 -1.337) 2.116 14.616 ( -0.576 -1.020 -1.054) 1.576 14.857 ( 0.993 -1.076 0.358) 1.508 14.896 ( -0.009 -1.381 0.153) 1.389 14.919 ( -0.498 -0.483 1.519) 1.670 14.947 ( -0.914 -0.911 0.021) 1.290 14.996 ( -0.099 3.104 1.195) 3.327 15.026 ( -2.193 4.625 1.574) 5.355 15.108 ( -0.273 2.491 -1.901) 3.146 15.138 ( -1.944 2.187 -0.615) 2.990 19.563 ( 7.640 -1.178 0.713) 7.763 19.639 ( 3.228 -1.858 3.370) 5.023 19.944 ( 7.001 -5.417 -4.130) 9.768 19.996 ( 9.352 -13.883 -11.359) 20.230 28.584 ( 0.981 -0.241 -0.226) 1.035 28.609 ( 0.111 -1.465 -0.696) 1.626 28.669 ( 1.109 -1.886 -1.433) 2.615 28.688 ( -0.159 -1.251 -0.948) 1.578 33.179 ( 1.530 -1.956 3.905) 4.628 33.241 ( -1.169 -3.288 6.021) 6.959 33.352 ( 0.435 0.635 -0.649) 1.007 33.369 ( -0.427 1.133 -0.256) 1.238 33.441 ( 2.491 5.545 0.279) 6.085 33.528 ( 8.320 1.079 -1.978) 8.620 33.723 ( -13.970 18.283 7.236) 24.120 34.021 ( -13.158 -0.276 -1.283) 13.224 ======================= Grid point 73 (28/60) ======================= q-point: (-0.50 0.12 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -4.775 10.154 3.869) 11.869 0.768 ( 4.775 10.154 3.869) 11.869 0.957 ( -9.784 4.372 3.222) 11.190 0.957 ( 9.784 4.372 3.222) 11.190 1.144 ( -1.125 2.372 -3.984) 4.771 1.144 ( 1.125 2.372 -3.984) 4.771 1.360 ( -3.580 2.444 -7.716) 8.851 1.360 ( 3.580 2.444 -7.716) 8.851 1.518 ( -2.238 0.966 2.198) 3.283 1.518 ( 2.238 0.966 2.198) 3.283 1.607 ( -0.606 2.700 4.920) 5.645 1.607 ( 0.606 2.700 4.920) 5.645 1.644 ( -3.362 -2.420 -0.539) 4.178 1.644 ( 3.362 -2.420 -0.539) 4.178 1.720 ( -4.272 1.073 1.479) 4.646 1.720 ( 4.272 1.073 1.479) 4.646 1.764 ( -3.567 0.448 1.748) 3.998 1.764 ( 3.567 0.448 1.748) 3.998 1.882 ( -7.234 -1.651 -0.006) 7.420 1.882 ( 7.234 -1.651 -0.006) 7.420 1.938 ( -1.360 -2.272 -0.390) 2.677 1.938 ( 1.360 -2.272 -0.390) 2.677 2.170 ( -1.667 0.937 -1.181) 2.248 2.170 ( 1.667 0.937 -1.181) 2.248 2.237 ( -2.346 2.537 -1.130) 3.636 2.237 ( 2.346 2.537 -1.130) 3.636 2.339 ( -1.995 3.169 -0.660) 3.803 2.339 ( 1.995 3.169 -0.660) 3.803 2.429 ( -1.192 2.203 2.779) 3.741 2.429 ( 1.192 2.203 2.779) 3.741 2.556 ( -2.046 2.165 0.885) 3.107 2.556 ( 2.046 2.165 0.885) 3.107 2.728 ( -0.572 1.732 -1.921) 2.649 2.728 ( 0.572 1.732 -1.921) 2.649 2.818 ( -1.135 1.632 -0.701) 2.108 2.818 ( 1.135 1.632 -0.701) 2.108 2.954 ( -0.076 -0.904 -0.012) 0.907 2.954 ( 0.076 -0.904 -0.012) 0.907 3.082 ( -1.092 0.827 0.594) 1.493 3.082 ( 1.092 0.827 0.594) 1.493 3.120 ( -0.270 5.065 -1.114) 5.193 3.120 ( 0.270 5.065 -1.114) 5.193 3.202 ( -1.717 3.923 2.695) 5.060 3.202 ( 1.717 3.923 2.695) 5.060 3.666 ( -7.734 -5.824 5.337) 11.055 3.666 ( 7.734 -5.824 5.337) 11.055 4.096 ( -10.706 -5.731 -5.309) 13.253 4.096 ( 10.706 -5.731 -5.309) 13.253 10.241 ( -1.373 -0.487 1.073) 1.809 10.241 ( 1.373 -0.487 1.073) 1.809 10.295 ( -0.728 1.257 0.092) 1.456 10.295 ( 0.728 1.257 0.092) 1.456 10.323 ( -0.795 2.755 -0.211) 2.875 10.323 ( 0.795 2.755 -0.211) 2.875 10.391 ( -3.185 -0.321 -0.279) 3.214 10.391 ( 3.185 -0.321 -0.279) 3.214 14.546 ( -0.266 -1.143 -0.492) 1.273 14.546 ( 0.266 -1.143 -0.492) 1.273 14.607 ( -0.313 -1.658 -1.443) 2.220 14.607 ( 0.313 -1.658 -1.443) 2.220 14.879 ( -1.157 -0.667 0.868) 1.593 14.879 ( 1.157 -0.667 0.868) 1.593 14.928 ( -0.911 -1.154 -0.011) 1.470 14.928 ( 0.911 -1.154 -0.011) 1.470 15.000 ( -0.623 3.612 1.313) 3.894 15.000 ( 0.623 3.612 1.313) 3.894 15.111 ( -0.722 2.374 -1.321) 2.811 15.111 ( 0.722 2.374 -1.321) 2.811 19.660 ( -1.705 -1.562 2.400) 3.332 19.660 ( 1.705 -1.562 2.400) 3.332 20.051 ( -2.552 -8.551 -6.523) 11.054 20.051 ( 2.552 -8.551 -6.523) 11.054 28.602 ( -0.701 -0.715 -0.253) 1.033 28.602 ( 0.701 -0.715 -0.253) 1.033 28.683 ( -0.380 -1.652 -1.332) 2.156 28.683 ( 0.380 -1.652 -1.332) 2.156 33.212 ( -1.632 -2.629 5.466) 6.281 33.212 ( 1.632 -2.629 5.466) 6.281 33.360 ( -0.426 0.942 -0.359) 1.094 33.360 ( 0.426 0.942 -0.359) 1.094 33.518 ( -5.706 11.472 2.073) 12.979 33.518 ( 5.706 11.472 2.073) 12.979 33.758 ( -12.268 0.025 -1.764) 12.394 33.758 ( 12.268 0.025 -1.764) 12.394 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 8.064 5.833) 9.952 0.701 ( 0.000 8.283 6.553) 10.562 0.888 ( 0.000 1.494 1.851) 2.379 0.981 ( 0.000 8.762 -0.285) 8.767 1.105 ( 0.000 9.376 -3.845) 10.134 1.255 ( 0.000 0.286 -4.779) 4.788 1.309 ( 0.000 9.549 4.870) 10.719 1.385 ( 0.000 2.236 0.558) 2.304 1.393 ( 0.000 -2.745 1.129) 2.968 1.475 ( 0.000 5.220 3.020) 6.031 1.530 ( 0.000 1.311 0.739) 1.505 1.551 ( 0.000 -2.900 -2.198) 3.639 1.576 ( 0.000 -0.414 1.193) 1.263 1.587 ( 0.000 -0.146 -0.982) 0.993 1.644 ( 0.000 -0.907 0.445) 1.010 1.672 ( 0.000 -0.403 0.909) 0.994 1.690 ( 0.000 0.115 3.487) 3.489 1.833 ( 0.000 -2.739 -0.712) 2.830 1.864 ( 0.000 1.234 0.265) 1.262 1.872 ( 0.000 2.007 -1.039) 2.260 1.940 ( 0.000 -0.603 -1.493) 1.610 2.108 ( 0.000 8.279 -2.273) 8.586 2.275 ( 0.000 -1.642 -5.360) 5.606 2.295 ( 0.000 -0.784 0.341) 0.855 2.321 ( 0.000 5.828 -1.342) 5.981 2.330 ( 0.000 0.795 -1.516) 1.712 2.354 ( 0.000 2.762 0.210) 2.770 2.439 ( 0.000 -0.549 -2.798) 2.852 2.525 ( 0.000 0.408 -2.569) 2.601 2.531 ( 0.000 3.033 3.536) 4.659 2.554 ( 0.000 1.072 0.834) 1.359 2.706 ( 0.000 1.002 3.032) 3.193 2.744 ( 0.000 1.427 -1.883) 2.362 2.815 ( 0.000 3.089 -4.781) 5.692 2.844 ( 0.000 0.396 -1.089) 1.159 2.888 ( 0.000 2.943 3.867) 4.860 2.898 ( 0.000 3.190 -0.611) 3.247 2.920 ( 0.000 0.667 4.988) 5.032 2.993 ( 0.000 -1.537 -0.331) 1.572 3.116 ( 0.000 1.222 1.528) 1.957 3.195 ( 0.000 -1.187 -4.112) 4.280 3.207 ( 0.000 -0.053 4.270) 4.270 3.255 ( 0.000 5.061 -1.575) 5.300 3.286 ( 0.000 7.176 1.104) 7.260 3.318 ( 0.000 4.519 -1.952) 4.923 3.496 ( 0.000 -7.464 -2.572) 7.895 3.786 ( 0.000 -10.041 10.976) 14.876 4.371 ( 0.000 -9.478 -6.669) 11.589 10.175 ( 0.000 0.243 0.108) 0.266 10.213 ( 0.000 -0.322 -0.596) 0.677 10.270 ( 0.000 -1.586 0.282) 1.611 10.284 ( 0.000 -1.574 -0.016) 1.574 10.316 ( 0.000 2.174 0.871) 2.342 10.372 ( 0.000 1.094 0.723) 1.311 10.402 ( 0.000 5.041 0.302) 5.050 10.541 ( 0.000 2.170 -1.841) 2.846 14.561 ( 0.000 -0.008 -0.138) 0.138 14.576 ( 0.000 -0.458 -0.745) 0.874 14.603 ( 0.000 -0.523 0.117) 0.536 14.624 ( 0.000 -0.501 -0.464) 0.683 14.830 ( 0.000 0.764 -1.543) 1.722 14.851 ( 0.000 -0.947 -0.860) 1.279 14.948 ( 0.000 -0.426 2.630) 2.664 14.957 ( 0.000 -0.527 0.994) 1.125 15.070 ( 0.000 3.482 0.459) 3.512 15.162 ( 0.000 1.459 -2.314) 2.736 15.242 ( 0.000 0.167 0.816) 0.833 15.244 ( 0.000 1.449 1.150) 1.850 19.146 ( 0.000 1.930 1.284) 2.318 19.301 ( 0.000 0.529 -3.905) 3.941 19.472 ( 0.000 -2.805 4.558) 5.352 19.680 ( 0.000 -5.356 -1.971) 5.707 28.549 ( 0.000 0.422 0.205) 0.470 28.568 ( 0.000 0.582 -0.249) 0.633 28.625 ( 0.000 -0.891 0.541) 1.043 28.665 ( 0.000 -1.571 -0.471) 1.640 33.116 ( 0.000 -0.977 0.448) 1.075 33.220 ( 0.000 -1.594 4.839) 5.094 33.257 ( 0.000 -3.207 -2.673) 4.175 33.366 ( 0.000 -1.719 -0.073) 1.720 33.441 ( 0.000 3.111 0.336) 3.129 33.460 ( 0.000 2.567 -0.109) 2.569 34.341 ( 0.000 1.947 2.586) 3.237 34.639 ( 0.000 -0.017 -6.176) 6.176 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.17 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 10.619 7.568 4.753) 13.879 0.765 ( 5.729 9.128 6.796) 12.740 0.985 ( 7.954 0.983 -0.561) 8.034 1.006 ( 2.758 8.521 -0.011) 8.956 1.129 ( 1.923 6.973 -3.135) 7.884 1.247 ( -0.482 1.048 -4.740) 4.878 1.330 ( 2.245 6.988 4.565) 8.644 1.387 ( -1.689 1.433 -0.759) 2.341 1.416 ( 2.404 0.637 -0.513) 2.540 1.458 ( -0.038 4.334 2.979) 5.259 1.522 ( 0.453 0.312 1.173) 1.296 1.582 ( 2.161 -0.855 -0.569) 2.392 1.593 ( 1.543 -0.727 0.367) 1.744 1.619 ( 2.353 0.389 0.675) 2.478 1.645 ( 0.389 -1.134 0.641) 1.360 1.665 ( 0.757 0.205 2.591) 2.707 1.731 ( 2.199 0.142 1.311) 2.564 1.835 ( -0.715 -1.596 -1.401) 2.240 1.839 ( -0.909 1.270 0.223) 1.578 1.878 ( -0.107 0.239 -0.937) 0.973 1.918 ( -1.876 -0.579 -1.024) 2.214 2.129 ( 1.597 7.303 -2.144) 7.777 2.213 ( -5.112 -1.762 -0.392) 5.421 2.244 ( -3.035 -2.515 -5.076) 6.427 2.289 ( -1.713 4.535 -0.646) 4.891 2.350 ( 0.023 5.203 -1.488) 5.411 2.372 ( 1.256 0.011 0.830) 1.506 2.436 ( -0.049 0.389 -1.514) 1.564 2.513 ( -1.985 2.363 -0.320) 3.102 2.525 ( -0.807 1.842 0.226) 2.023 2.548 ( 0.754 4.000 1.409) 4.308 2.701 ( -0.590 2.503 3.937) 4.702 2.750 ( 0.646 1.333 -2.901) 3.258 2.798 ( -1.328 3.443 -2.465) 4.438 2.850 ( -1.265 1.997 -0.477) 2.411 2.869 ( 1.546 0.903 -1.568) 2.380 2.917 ( 0.400 2.096 2.060) 2.966 2.927 ( 0.588 0.272 3.182) 3.247 3.051 ( 2.670 -2.155 -1.287) 3.664 3.099 ( -0.261 0.902 3.254) 3.387 3.170 ( -1.526 -0.438 3.349) 3.706 3.208 ( 1.124 -1.302 -4.275) 4.608 3.254 ( -0.240 5.668 -1.949) 5.999 3.278 ( 0.498 7.020 -0.966) 7.103 3.397 ( 4.431 3.292 2.136) 5.919 3.570 ( 6.677 -7.395 -3.032) 10.414 3.743 ( -3.823 -9.694 10.847) 15.041 4.318 ( -5.244 -8.695 -6.240) 11.918 10.188 ( 1.072 0.212 0.247) 1.121 10.226 ( 1.256 -0.542 -0.663) 1.520 10.273 ( 0.184 -1.517 1.213) 1.951 10.293 ( 0.736 -1.577 0.012) 1.740 10.317 ( 0.158 2.273 0.753) 2.399 10.374 ( 0.196 1.952 -0.502) 2.025 10.405 ( 0.228 4.328 0.548) 4.368 10.522 ( -1.783 2.052 -1.681) 3.197 14.545 ( -1.323 -0.147 -0.024) 1.332 14.566 ( -0.977 -0.505 -0.609) 1.257 14.592 ( -0.756 -0.473 0.100) 0.898 14.619 ( -0.535 -0.451 -0.503) 0.862 14.837 ( 0.665 0.740 -1.313) 1.647 14.857 ( 0.637 -0.869 -0.838) 1.365 14.937 ( -0.978 -0.243 2.369) 2.574 14.950 ( -0.678 -0.548 0.833) 1.206 15.065 ( -0.439 3.291 0.605) 3.375 15.150 ( -1.710 1.408 -1.024) 2.441 15.182 ( -3.377 2.040 0.208) 3.950 15.224 ( -2.060 1.571 0.567) 2.652 19.368 ( 12.790 -2.955 -2.174) 13.305 19.395 ( 12.606 -2.988 -2.506) 13.195 19.522 ( 4.696 -2.870 3.968) 6.785 19.724 ( 4.069 -5.692 -2.097) 7.304 28.560 ( 0.953 -0.231 -0.095) 0.985 28.573 ( 0.512 0.338 -0.189) 0.642 28.629 ( 0.346 -0.963 0.352) 1.082 28.663 ( -0.168 -1.565 -0.489) 1.648 33.124 ( 0.807 -1.028 0.848) 1.558 33.214 ( -0.499 -1.470 4.527) 4.786 33.286 ( 2.350 -3.580 -2.885) 5.164 33.366 ( -0.027 -1.902 -0.227) 1.916 33.459 ( 2.281 3.854 0.711) 4.534 33.488 ( 2.944 3.403 -0.140) 4.502 34.253 ( -8.388 2.445 1.928) 8.947 34.425 ( -18.031 6.747 -2.623) 19.430 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.33 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 8.904 9.373 4.143) 13.575 0.905 ( 7.723 9.332 4.446) 12.903 1.028 ( 0.004 9.435 1.428) 9.543 1.151 ( 4.275 2.073 -1.002) 4.855 1.161 ( 0.571 3.819 -1.988) 4.344 1.239 ( -2.345 4.674 -1.802) 5.531 1.322 ( 1.889 1.530 -3.844) 4.548 1.428 ( 4.727 -0.454 0.464) 4.772 1.453 ( 0.767 1.714 -3.512) 3.983 1.496 ( 3.030 0.713 0.727) 3.196 1.564 ( 3.442 0.774 2.505) 4.327 1.594 ( -0.955 -0.425 0.639) 1.225 1.614 ( -0.477 -1.218 -0.112) 1.313 1.669 ( 3.426 3.585 3.503) 6.071 1.680 ( 2.013 -0.671 1.354) 2.517 1.695 ( 1.536 -1.425 2.228) 3.058 1.753 ( 0.114 -1.008 0.665) 1.213 1.801 ( -2.248 0.742 0.117) 2.371 1.822 ( -1.323 -0.866 0.796) 1.770 1.873 ( 0.511 -1.413 -1.895) 2.418 1.901 ( 0.501 0.662 -1.034) 1.326 2.068 ( -7.166 -1.089 -0.405) 7.260 2.176 ( 0.680 3.786 -1.669) 4.193 2.197 ( -1.447 -1.112 -4.970) 5.294 2.283 ( 1.328 4.476 -0.783) 4.734 2.346 ( -0.029 4.380 -2.069) 4.844 2.393 ( 0.247 1.828 0.893) 2.050 2.423 ( -1.413 3.496 1.263) 3.976 2.475 ( -0.435 3.852 -1.094) 4.028 2.507 ( -1.068 2.676 1.133) 3.096 2.576 ( 1.949 4.186 1.463) 4.844 2.676 ( -1.977 4.182 4.026) 6.133 2.762 ( 0.411 1.825 -2.415) 3.055 2.777 ( -0.690 3.296 -0.322) 3.383 2.838 ( 0.391 1.652 -2.702) 3.191 2.890 ( -0.329 2.055 -1.179) 2.392 2.920 ( 0.351 -0.907 0.463) 1.077 2.935 ( 0.114 -1.237 0.704) 1.428 3.056 ( 0.378 -0.247 1.319) 1.394 3.107 ( -0.946 -0.219 1.611) 1.881 3.184 ( 2.068 1.085 0.996) 2.539 3.227 ( 0.300 1.023 -4.005) 4.144 3.258 ( 1.005 4.095 0.450) 4.240 3.293 ( 0.744 4.266 -0.744) 4.394 3.472 ( 3.134 0.948 4.121) 5.264 3.634 ( -4.648 -8.694 8.717) 13.159 3.754 ( 9.207 -7.092 -2.850) 11.966 4.168 ( -9.309 -7.624 -5.376) 13.179 10.211 ( 1.149 0.024 0.574) 1.285 10.245 ( 0.042 -0.674 0.194) 0.703 10.286 ( 1.085 -1.627 0.911) 2.158 10.302 ( 0.093 -1.268 0.268) 1.299 10.332 ( 1.750 2.601 0.377) 3.158 10.381 ( 0.425 3.219 -1.097) 3.427 10.407 ( -0.054 3.444 0.270) 3.455 10.472 ( -3.105 1.853 -1.190) 3.806 14.523 ( -0.647 -0.585 -0.019) 0.872 14.541 ( -1.266 -0.526 -0.530) 1.470 14.582 ( -0.144 -0.578 -0.038) 0.597 14.603 ( -0.897 -0.429 -0.502) 1.114 14.856 ( 1.145 0.663 -0.704) 1.499 14.874 ( 0.927 -0.615 -0.625) 1.276 14.915 ( -1.057 -0.000 1.498) 1.834 14.931 ( -1.117 -0.611 0.417) 1.340 15.057 ( -0.205 2.920 0.924) 3.070 15.094 ( -2.479 2.431 1.246) 3.688 15.154 ( -0.378 1.808 -1.571) 2.424 15.182 ( -1.799 1.800 -0.401) 2.576 19.536 ( 6.923 -1.425 -0.084) 7.068 19.594 ( 3.915 -2.373 2.399) 5.168 19.731 ( 11.772 -10.944 -3.887) 16.537 19.818 ( 4.430 -7.119 -2.583) 8.773 28.578 ( 0.732 -0.457 -0.273) 0.905 28.585 ( 0.480 -0.400 -0.135) 0.639 28.638 ( 0.563 -1.278 -0.108) 1.401 28.658 ( -0.332 -1.584 -0.513) 1.697 33.146 ( 1.328 -1.131 1.838) 2.533 33.199 ( -1.009 -1.295 3.984) 4.308 33.327 ( 1.475 -3.305 -2.654) 4.488 33.362 ( -0.455 -2.166 -0.858) 2.374 33.554 ( 7.173 5.248 0.859) 8.929 33.588 ( 7.407 4.964 -0.081) 8.917 34.018 ( -14.737 7.499 1.259) 16.583 34.063 ( -15.245 7.411 0.167) 16.951 ======================= Grid point 80 (32/60) ======================= q-point: (-0.50 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -3.685 10.974 2.965) 11.950 0.988 ( 3.685 10.974 2.965) 11.950 1.075 ( -7.916 7.037 1.895) 10.760 1.075 ( 7.916 7.037 1.895) 10.760 1.192 ( -1.239 2.873 -0.851) 3.243 1.192 ( 1.239 2.873 -0.851) 3.243 1.424 ( -3.662 3.191 -7.054) 8.565 1.424 ( 3.662 3.191 -7.054) 8.565 1.519 ( -4.090 -1.304 -0.112) 4.294 1.519 ( 4.090 -1.304 -0.112) 4.294 1.567 ( -2.623 -2.760 -0.118) 3.810 1.567 ( 2.623 -2.760 -0.118) 3.810 1.663 ( -4.099 0.179 3.371) 5.310 1.663 ( 4.099 0.179 3.371) 5.310 1.719 ( -0.213 -1.210 2.395) 2.691 1.719 ( 0.213 -1.210 2.395) 2.691 1.757 ( -0.989 -2.241 0.997) 2.645 1.757 ( 0.989 -2.241 0.997) 2.645 1.858 ( -3.518 -2.507 -0.018) 4.320 1.858 ( 3.518 -2.507 -0.018) 4.320 1.936 ( -3.956 5.037 -0.328) 6.413 1.936 ( 3.956 5.037 -0.328) 6.413 2.182 ( -0.242 1.433 -3.647) 3.926 2.182 ( 0.242 1.433 -3.647) 3.926 2.322 ( -2.200 4.578 -0.858) 5.151 2.322 ( 2.200 4.578 -0.858) 5.151 2.403 ( -1.189 2.977 0.289) 3.219 2.403 ( 1.189 2.977 0.289) 3.219 2.485 ( -0.985 3.376 0.428) 3.543 2.485 ( 0.985 3.376 0.428) 3.543 2.625 ( -2.777 4.558 2.704) 5.983 2.625 ( 2.777 4.558 2.704) 5.983 2.768 ( -0.282 2.542 -0.852) 2.696 2.768 ( 0.282 2.542 -0.852) 2.696 2.863 ( -1.745 2.070 -1.504) 3.097 2.863 ( 1.745 2.070 -1.504) 3.097 2.931 ( -0.496 -1.964 -0.755) 2.162 2.931 ( 0.496 -1.964 -0.755) 2.162 3.079 ( -1.549 0.170 1.582) 2.221 3.079 ( 1.549 0.170 1.582) 2.221 3.215 ( -1.161 2.503 -1.751) 3.268 3.215 ( 1.161 2.503 -1.751) 3.268 3.290 ( -1.282 3.190 0.731) 3.514 3.290 ( 1.282 3.190 0.731) 3.514 3.540 ( -4.033 -4.657 6.659) 9.072 3.540 ( 4.033 -4.657 6.659) 9.072 3.961 ( -10.745 -7.191 -4.483) 13.684 3.961 ( 10.745 -7.191 -4.483) 13.684 10.233 ( -0.973 -0.299 0.894) 1.355 10.233 ( 0.973 -0.299 0.894) 1.355 10.299 ( -0.326 -1.085 0.204) 1.151 10.299 ( 0.326 -1.085 0.204) 1.151 10.381 ( -1.501 2.804 -0.471) 3.215 10.381 ( 1.501 2.804 -0.471) 3.215 10.412 ( -1.660 2.505 -0.369) 3.028 10.412 ( 1.660 2.505 -0.369) 3.028 14.522 ( -0.553 -0.680 -0.311) 0.930 14.522 ( 0.553 -0.680 -0.311) 0.930 14.587 ( -0.599 -0.548 -0.311) 0.869 14.587 ( 0.599 -0.548 -0.311) 0.869 14.879 ( -0.868 0.409 -0.016) 0.960 14.879 ( 0.868 0.409 -0.016) 0.960 14.909 ( -0.843 -0.622 0.178) 1.062 14.909 ( 0.843 -0.622 0.178) 1.062 15.062 ( -0.790 2.619 1.157) 2.970 15.062 ( 0.790 2.619 1.157) 2.970 15.157 ( -0.667 1.802 -1.083) 2.206 15.157 ( 0.667 1.802 -1.083) 2.206 19.623 ( -1.384 -1.877 1.571) 2.812 19.623 ( 1.384 -1.877 1.571) 2.812 19.860 ( -1.356 -9.632 -3.508) 10.340 19.860 ( 1.356 -9.632 -3.508) 10.340 28.588 ( -0.177 -0.506 -0.172) 0.563 28.588 ( 0.177 -0.506 -0.172) 0.563 28.650 ( -0.519 -1.566 -0.443) 1.709 28.650 ( 0.519 -1.566 -0.443) 1.709 33.174 ( -1.385 -1.211 3.005) 3.523 33.174 ( 1.385 -1.211 3.005) 3.523 33.349 ( -0.813 -2.532 -1.688) 3.149 33.349 ( 0.813 -2.532 -1.688) 3.149 33.737 ( -9.967 9.035 0.725) 13.472 33.737 ( 9.967 9.035 0.725) 13.472 33.795 ( -10.646 4.395 0.324) 11.522 33.795 ( 10.646 4.395 0.324) 11.522 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.38 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 5.505 1.816) 5.797 0.769 ( 0.000 -0.363 -2.333) 2.361 0.982 ( 0.000 7.148 7.692) 10.501 1.128 ( 0.000 4.137 1.672) 4.462 1.266 ( 0.000 6.992 -2.569) 7.449 1.280 ( 0.000 2.733 -3.294) 4.280 1.354 ( 0.000 0.013 1.163) 1.163 1.390 ( 0.000 2.155 -0.447) 2.201 1.432 ( 0.000 1.523 -0.986) 1.814 1.488 ( 0.000 -3.272 -1.226) 3.495 1.494 ( 0.000 -1.887 -1.171) 2.221 1.556 ( 0.000 -2.884 -1.615) 3.305 1.562 ( 0.000 0.582 1.304) 1.428 1.592 ( 0.000 -0.978 2.051) 2.272 1.611 ( 0.000 -2.515 -0.542) 2.572 1.652 ( 0.000 -1.579 1.569) 2.226 1.764 ( 0.000 3.011 -2.793) 4.107 1.868 ( 0.000 -1.561 -3.793) 4.102 1.871 ( 0.000 8.406 1.783) 8.594 1.935 ( 0.000 7.639 3.567) 8.431 1.974 ( 0.000 4.262 2.050) 4.729 2.167 ( 0.000 -6.365 -4.767) 7.952 2.203 ( 0.000 -1.065 -3.232) 3.403 2.245 ( 0.000 -4.952 0.791) 5.014 2.355 ( 0.000 2.191 1.617) 2.723 2.366 ( 0.000 -1.634 -0.366) 1.675 2.435 ( 0.000 3.321 -0.948) 3.454 2.455 ( 0.000 4.200 -0.956) 4.308 2.543 ( 0.000 1.332 -4.084) 4.296 2.574 ( 0.000 0.731 -2.064) 2.190 2.634 ( 0.000 5.571 -0.768) 5.624 2.734 ( 0.000 1.607 3.900) 4.218 2.787 ( 0.000 2.692 -3.932) 4.765 2.831 ( 0.000 -1.529 0.905) 1.776 2.850 ( 0.000 0.410 -6.439) 6.452 2.874 ( 0.000 -4.676 -2.218) 5.176 2.923 ( 0.000 0.610 5.055) 5.092 2.974 ( 0.000 -1.242 1.402) 1.873 2.987 ( 0.000 5.238 3.554) 6.330 3.145 ( 0.000 -2.423 1.290) 2.745 3.151 ( 0.000 2.386 2.227) 3.264 3.198 ( 0.000 0.582 3.938) 3.981 3.302 ( 0.000 -3.890 -1.297) 4.101 3.344 ( 0.000 -4.802 -2.562) 5.442 3.429 ( 0.000 5.822 -1.103) 5.926 3.440 ( 0.000 5.138 -2.049) 5.531 3.700 ( 0.000 3.637 9.662) 10.324 4.151 ( 0.000 -12.600 -4.054) 13.236 10.184 ( 0.000 0.625 0.151) 0.643 10.207 ( 0.000 -0.265 -0.054) 0.270 10.242 ( 0.000 -1.031 -0.351) 1.089 10.254 ( 0.000 -1.306 -0.277) 1.335 10.356 ( 0.000 1.677 1.285) 2.113 10.385 ( 0.000 0.230 1.386) 1.405 10.500 ( 0.000 4.352 -0.634) 4.398 10.572 ( 0.000 0.751 -1.634) 1.798 14.564 ( 0.000 0.325 -0.156) 0.360 14.575 ( 0.000 0.275 -0.606) 0.665 14.591 ( 0.000 -0.557 0.157) 0.579 14.611 ( 0.000 -0.826 -0.468) 0.950 14.848 ( 0.000 0.588 -0.363) 0.691 14.853 ( 0.000 1.181 -1.042) 1.575 14.938 ( 0.000 -0.449 1.512) 1.577 14.947 ( 0.000 -0.517 0.867) 1.009 15.132 ( 0.000 2.625 -0.727) 2.724 15.178 ( 0.000 0.123 -2.178) 2.182 15.242 ( 0.000 0.104 1.737) 1.740 15.259 ( 0.000 0.034 1.419) 1.419 19.194 ( 0.000 2.863 0.954) 3.018 19.302 ( 0.000 -1.043 -2.454) 2.666 19.434 ( 0.000 -0.269 2.781) 2.794 19.569 ( 0.000 -5.526 -1.315) 5.681 28.562 ( 0.000 0.894 0.305) 0.945 28.583 ( 0.000 0.935 -0.190) 0.955 28.605 ( 0.000 -1.101 0.424) 1.179 28.633 ( 0.000 -1.559 -0.286) 1.585 33.111 ( 0.000 0.632 -0.905) 1.103 33.193 ( 0.000 -3.076 -2.460) 3.938 33.203 ( 0.000 0.076 3.306) 3.307 33.301 ( 0.000 -4.155 0.228) 4.161 33.494 ( 0.000 2.045 0.405) 2.085 33.502 ( 0.000 1.568 0.165) 1.576 34.418 ( 0.000 5.364 1.898) 5.690 34.609 ( 0.000 -2.937 -3.080) 4.256 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.17 0.38 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 10.769 5.261 2.158) 12.178 0.879 ( 9.256 1.545 -1.325) 9.477 1.035 ( 5.393 5.216 5.990) 9.601 1.151 ( 1.970 4.221 1.760) 4.980 1.269 ( 0.095 6.451 -3.024) 7.125 1.284 ( 0.564 3.602 -2.873) 4.641 1.372 ( 1.519 0.185 0.345) 1.569 1.393 ( -0.161 1.227 0.405) 1.303 1.454 ( 2.092 1.915 -2.229) 3.607 1.495 ( -0.463 -0.918 -2.507) 2.710 1.509 ( 1.707 -2.001 -0.333) 2.652 1.557 ( 0.680 -2.069 -0.324) 2.202 1.576 ( 0.537 -1.897 1.736) 2.627 1.588 ( 0.475 -2.072 -0.580) 2.203 1.624 ( 1.318 -2.082 0.825) 2.598 1.671 ( 1.756 -1.023 3.320) 3.893 1.781 ( 0.899 0.850 -1.546) 1.980 1.845 ( -2.105 0.732 -0.408) 2.265 1.877 ( -0.666 4.245 -1.553) 4.569 1.899 ( -3.416 5.343 2.239) 6.725 1.966 ( 0.249 5.742 2.178) 6.146 2.153 ( -5.269 -3.418 -0.895) 6.344 2.162 ( -0.640 -4.154 -4.430) 6.107 2.219 ( 1.416 -0.459 -3.267) 3.590 2.363 ( 0.891 2.024 1.336) 2.583 2.404 ( -1.286 3.700 0.550) 3.956 2.424 ( 2.317 0.027 -0.440) 2.358 2.449 ( -0.514 2.522 -1.398) 2.929 2.555 ( 0.937 2.680 -2.951) 4.095 2.582 ( 0.425 2.883 -2.312) 3.720 2.646 ( 0.907 4.994 -0.790) 5.136 2.741 ( 0.582 1.019 3.389) 3.586 2.785 ( -0.133 2.208 -3.903) 4.487 2.838 ( -0.111 -0.970 -3.873) 3.994 2.847 ( 0.082 0.042 -1.577) 1.580 2.863 ( -0.577 -3.123 -1.980) 3.743 2.923 ( -0.157 -0.521 4.094) 4.130 2.971 ( -0.999 3.097 3.211) 4.572 3.008 ( 2.177 -1.526 1.619) 3.113 3.130 ( -0.718 -0.593 2.824) 2.974 3.140 ( -1.199 0.471 1.121) 1.708 3.182 ( -0.245 1.083 3.267) 3.451 3.305 ( -0.093 -2.826 -0.888) 2.964 3.349 ( -0.331 -3.357 -1.934) 3.888 3.463 ( 2.817 3.310 -0.186) 4.350 3.493 ( 5.045 1.752 -2.228) 5.787 3.677 ( -1.995 5.191 8.959) 10.544 4.116 ( -3.585 -11.550 -4.016) 12.743 10.196 ( 0.937 0.541 0.200) 1.101 10.217 ( 0.923 -0.369 -0.224) 1.019 10.247 ( 0.359 -0.940 0.453) 1.103 10.261 ( 0.611 -1.450 -0.142) 1.580 10.360 ( 0.512 1.889 1.017) 2.205 10.394 ( 0.929 0.309 0.544) 1.120 10.494 ( -0.610 3.989 -0.496) 4.066 10.555 ( -1.690 0.916 -1.456) 2.412 14.551 ( -1.167 0.603 -0.033) 1.314 14.567 ( -0.798 0.472 -0.481) 1.044 14.581 ( -0.777 -0.593 0.185) 0.995 14.606 ( -0.497 -0.866 -0.477) 1.107 14.853 ( 0.545 0.664 -0.375) 0.937 14.861 ( 0.670 0.994 -0.842) 1.465 14.931 ( -0.627 -0.253 1.338) 1.499 14.941 ( -0.610 -0.430 0.731) 1.044 15.123 ( -0.814 2.416 -0.560) 2.610 15.168 ( -0.983 0.294 -1.554) 1.862 15.206 ( -2.726 0.819 1.333) 3.143 15.239 ( -1.859 -0.043 0.963) 2.093 19.324 ( 11.034 -0.404 -0.013) 11.042 19.375 ( 6.706 -1.179 -1.768) 7.034 19.483 ( 4.393 -0.328 2.445) 5.038 19.610 ( 3.649 -5.512 -1.306) 6.738 28.566 ( 0.404 0.726 0.245) 0.866 28.585 ( 0.190 0.816 -0.173) 0.855 28.608 ( 0.249 -1.130 0.327) 1.202 28.632 ( -0.115 -1.507 -0.278) 1.537 33.119 ( 0.767 0.659 -0.645) 1.200 33.199 ( -0.097 -0.258 2.118) 2.136 33.214 ( 1.446 -3.100 -1.676) 3.809 33.301 ( -0.143 -4.129 0.083) 4.132 33.526 ( 3.506 2.705 0.661) 4.477 33.544 ( 4.156 1.921 0.161) 4.581 34.334 ( -8.022 5.232 1.650) 9.719 34.481 ( -11.736 -0.301 -2.120) 11.930 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.33 0.38 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 11.032 6.126 2.821) 12.930 1.063 ( 8.117 6.049 1.327) 10.209 1.166 ( 4.195 3.381 1.708) 5.652 1.198 ( 2.874 3.112 2.443) 4.890 1.269 ( -0.062 6.808 -2.273) 7.177 1.321 ( 4.720 2.603 -3.843) 6.620 1.369 ( -2.530 3.641 0.909) 4.526 1.404 ( 1.709 -0.898 -1.368) 2.367 1.469 ( -0.157 0.018 -0.309) 0.348 1.497 ( 0.872 1.547 -4.464) 4.804 1.557 ( 2.851 -1.993 0.580) 3.527 1.575 ( 0.783 -2.447 -0.466) 2.611 1.587 ( -1.032 -1.436 -0.299) 1.793 1.604 ( 1.258 -4.755 -0.215) 4.923 1.651 ( 0.778 -2.692 1.679) 3.267 1.705 ( 0.328 -1.353 2.740) 3.073 1.748 ( -4.652 -1.188 1.164) 4.941 1.776 ( -2.607 -0.061 1.897) 3.225 1.802 ( -3.485 -1.016 -0.085) 3.631 1.863 ( -2.536 -0.611 0.487) 2.654 2.012 ( 3.752 8.211 -0.179) 9.030 2.080 ( -0.899 2.904 -1.262) 3.291 2.183 ( 2.019 -0.106 -5.302) 5.674 2.245 ( 0.486 0.537 -3.853) 3.921 2.359 ( 0.173 4.042 -0.254) 4.054 2.406 ( -0.043 1.829 0.394) 1.871 2.439 ( 0.744 2.802 0.689) 2.980 2.465 ( 0.747 0.333 0.307) 0.873 2.565 ( -0.194 4.782 -1.983) 5.180 2.578 ( -0.693 4.814 -2.191) 5.334 2.668 ( 1.528 4.122 -0.162) 4.399 2.744 ( -0.804 1.701 3.305) 3.803 2.788 ( 0.608 -0.377 -4.030) 4.093 2.828 ( -1.045 0.600 -2.987) 3.221 2.844 ( 0.730 -1.288 -3.654) 3.942 2.871 ( 0.398 -1.894 -0.757) 2.078 2.910 ( -0.774 0.331 3.352) 3.457 2.944 ( -1.516 2.352 3.304) 4.329 3.049 ( 1.856 -1.909 0.247) 2.674 3.112 ( -1.390 -1.374 0.620) 2.050 3.149 ( 2.242 -1.780 3.257) 4.336 3.186 ( 0.353 0.006 2.776) 2.799 3.291 ( -1.064 -1.885 0.084) 2.167 3.326 ( -1.869 -3.335 -0.472) 3.852 3.515 ( 2.406 2.963 1.564) 4.125 3.608 ( 1.165 5.186 2.891) 6.050 3.656 ( 4.822 -0.812 1.066) 5.004 4.003 ( -7.502 -9.065 -3.599) 12.305 10.215 ( 0.919 0.391 0.367) 1.064 10.235 ( 0.443 -0.299 0.028) 0.535 10.256 ( 0.636 -1.236 0.810) 1.609 10.271 ( 0.226 -1.577 0.265) 1.615 10.383 ( 1.942 2.347 0.381) 3.070 10.420 ( 1.518 0.856 -0.568) 1.833 10.476 ( -1.201 3.005 -0.279) 3.248 10.508 ( -2.827 1.359 -0.993) 3.290 14.529 ( -0.749 0.959 0.131) 1.224 14.545 ( -1.172 0.840 -0.304) 1.473 14.570 ( -0.189 -0.751 0.135) 0.786 14.591 ( -0.886 -0.884 -0.361) 1.302 14.870 ( 1.018 0.598 -0.217) 1.200 14.878 ( 0.940 0.731 -0.502) 1.292 14.916 ( -0.860 0.062 0.878) 1.230 14.924 ( -1.024 -0.216 0.417) 1.127 15.107 ( -0.500 2.159 -0.044) 2.216 15.135 ( -1.914 1.952 0.773) 2.841 15.170 ( -0.604 -0.135 -0.876) 1.072 15.199 ( -1.844 -0.139 0.081) 1.851 19.511 ( 6.715 -0.968 -0.208) 6.787 19.555 ( 7.406 -2.277 -0.705) 7.780 19.584 ( 6.250 -3.024 0.952) 7.008 19.687 ( 3.104 -5.803 -1.362) 6.721 28.577 ( 0.577 0.424 0.102) 0.724 28.588 ( 0.085 0.551 -0.118) 0.570 28.614 ( 0.364 -1.183 0.113) 1.243 28.629 ( -0.264 -1.388 -0.228) 1.431 33.140 ( 1.264 0.671 0.111) 1.435 33.189 ( -0.829 0.419 2.223) 2.410 33.247 ( 1.593 -4.187 -2.376) 5.071 33.293 ( -0.641 -4.151 -0.566) 4.238 33.646 ( 8.498 3.867 0.991) 9.389 33.674 ( 8.877 2.947 0.205) 9.355 34.119 ( -12.544 4.928 1.226) 13.533 34.193 ( -15.491 3.301 -0.615) 15.850 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.38 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -3.139 6.724 2.330) 7.778 1.169 ( 3.139 6.724 2.330) 7.778 1.196 ( -3.873 4.524 0.989) 6.037 1.196 ( 3.873 4.524 0.989) 6.037 1.292 ( -3.117 7.473 0.055) 8.097 1.292 ( 3.117 7.473 0.055) 8.097 1.439 ( -2.656 -1.665 -2.487) 4.001 1.439 ( 2.656 -1.665 -2.487) 4.001 1.502 ( -4.148 0.023 -2.903) 5.063 1.502 ( 4.148 0.023 -2.903) 5.063 1.536 ( -2.386 -0.758 -0.588) 2.571 1.536 ( 2.386 -0.758 -0.588) 2.571 1.616 ( -2.429 -3.454 0.364) 4.238 1.616 ( 2.429 -3.454 0.364) 4.238 1.648 ( -2.551 -5.030 0.757) 5.690 1.648 ( 2.551 -5.030 0.757) 5.690 1.738 ( -1.745 -0.064 2.074) 2.711 1.738 ( 1.745 -0.064 2.074) 2.711 1.801 ( -2.792 -3.041 1.565) 4.415 1.801 ( 2.792 -3.041 1.565) 4.415 2.072 ( -1.391 7.304 -0.928) 7.493 2.072 ( 1.391 7.304 -0.928) 7.493 2.227 ( -1.953 1.748 -4.829) 5.494 2.227 ( 1.953 1.748 -4.829) 5.494 2.386 ( -1.762 2.380 -0.378) 2.986 2.386 ( 1.762 2.380 -0.378) 2.986 2.459 ( -1.014 2.114 1.456) 2.760 2.459 ( 1.014 2.114 1.456) 2.760 2.565 ( -0.546 4.889 -2.276) 5.421 2.565 ( 0.546 4.889 -2.276) 5.421 2.709 ( -2.298 3.062 1.380) 4.069 2.709 ( 2.298 3.062 1.380) 4.069 2.806 ( -1.048 -0.490 -2.678) 2.917 2.806 ( 1.048 -0.490 -2.678) 2.917 2.865 ( -0.908 -1.949 -2.416) 3.234 2.865 ( 0.908 -1.949 -2.416) 3.234 2.913 ( -1.225 2.262 3.208) 4.113 2.913 ( 1.225 2.262 3.208) 4.113 3.084 ( -1.489 -1.486 -0.181) 2.111 3.084 ( 1.489 -1.486 -0.181) 2.111 3.186 ( -0.846 -2.431 2.797) 3.801 3.186 ( 0.846 -2.431 2.797) 3.801 3.287 ( -1.279 -2.632 0.925) 3.069 3.287 ( 1.279 -2.632 0.925) 3.069 3.566 ( -2.706 5.971 3.334) 7.354 3.566 ( 2.706 5.971 3.334) 7.354 3.828 ( -9.398 -6.299 -2.780) 11.650 3.828 ( 9.398 -6.299 -2.780) 11.650 10.231 ( -0.643 0.191 0.646) 0.932 10.231 ( 0.643 0.191 0.646) 0.932 10.269 ( -0.450 -1.633 0.229) 1.709 10.269 ( 0.450 -1.633 0.229) 1.709 10.433 ( -2.371 2.369 -0.349) 3.370 10.433 ( 2.371 2.369 -0.349) 3.370 10.457 ( -1.434 1.533 -0.479) 2.153 10.457 ( 1.434 1.533 -0.479) 2.153 14.527 ( -0.510 0.999 -0.050) 1.123 14.527 ( 0.510 0.999 -0.050) 1.123 14.575 ( -0.626 -0.844 -0.080) 1.054 14.575 ( 0.626 -0.844 -0.080) 1.054 14.890 ( -0.540 0.611 -0.063) 0.818 14.890 ( 0.540 0.611 -0.063) 0.818 14.904 ( -0.502 -0.015 0.281) 0.576 14.904 ( 0.502 -0.015 0.281) 0.576 15.108 ( -0.668 2.211 0.575) 2.380 15.108 ( 0.668 2.211 0.575) 2.380 15.172 ( -0.737 -0.297 -0.675) 1.042 15.172 ( 0.737 -0.297 -0.675) 1.042 19.597 ( -1.401 -0.485 0.679) 1.631 19.597 ( 1.401 -0.485 0.679) 1.631 19.699 ( -2.571 -6.307 -1.418) 6.957 19.699 ( 2.571 -6.307 -1.418) 6.957 28.586 ( -0.309 0.349 -0.030) 0.467 28.586 ( 0.309 0.349 -0.030) 0.467 28.622 ( -0.374 -1.265 -0.095) 1.323 28.622 ( 0.374 -1.265 -0.095) 1.323 33.167 ( -1.296 0.599 1.191) 1.859 33.167 ( 1.296 0.599 1.191) 1.859 33.275 ( -1.157 -4.261 -1.570) 4.687 33.275 ( 1.157 -4.261 -1.570) 4.687 33.860 ( -12.080 4.667 0.994) 12.989 33.860 ( 12.080 4.667 0.994) 12.989 33.899 ( -12.929 3.884 0.152) 13.501 33.899 ( 12.929 3.884 0.152) 13.501 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.00 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 -2.553 -1.362) 2.894 0.739 ( 0.000 2.553 -1.362) 2.894 1.108 ( 0.000 -4.784 5.378) 7.198 1.108 ( 0.000 4.784 5.378) 7.198 1.335 ( 0.000 -1.325 -2.688) 2.997 1.335 ( 0.000 1.325 -2.688) 2.997 1.406 ( 0.000 -0.369 -0.236) 0.438 1.406 ( 0.000 0.369 -0.236) 0.438 1.441 ( 0.000 -1.887 0.548) 1.965 1.441 ( 0.000 1.887 0.548) 1.965 1.488 ( 0.000 -3.631 -3.102) 4.775 1.488 ( 0.000 3.631 -3.102) 4.775 1.569 ( 0.000 -0.844 1.245) 1.504 1.569 ( 0.000 0.844 1.245) 1.504 1.604 ( 0.000 -2.902 1.582) 3.305 1.604 ( 0.000 2.902 1.582) 3.305 1.821 ( 0.000 -3.036 -6.027) 6.749 1.821 ( 0.000 3.036 -6.027) 6.749 2.011 ( 0.000 -6.011 0.557) 6.037 2.011 ( 0.000 6.011 0.557) 6.037 2.100 ( 0.000 -0.655 0.047) 0.656 2.100 ( 0.000 0.655 0.047) 0.656 2.133 ( 0.000 -1.664 -0.148) 1.670 2.133 ( 0.000 1.664 -0.148) 1.670 2.369 ( 0.000 -0.884 2.571) 2.718 2.369 ( 0.000 0.884 2.571) 2.718 2.484 ( 0.000 -1.035 -1.243) 1.618 2.484 ( 0.000 1.035 -1.243) 1.618 2.570 ( 0.000 -1.011 -3.719) 3.855 2.570 ( 0.000 1.011 -3.719) 3.855 2.733 ( 0.000 -3.841 -3.130) 4.955 2.733 ( 0.000 3.841 -3.130) 4.955 2.799 ( 0.000 -0.344 2.299) 2.324 2.799 ( 0.000 0.344 2.299) 2.324 2.836 ( 0.000 -1.775 -5.188) 5.483 2.836 ( 0.000 1.775 -5.188) 5.483 2.942 ( 0.000 -1.491 3.974) 4.245 2.942 ( 0.000 1.491 3.974) 4.245 3.084 ( 0.000 -4.215 2.864) 5.096 3.084 ( 0.000 4.215 2.864) 5.096 3.212 ( 0.000 -3.812 1.339) 4.040 3.212 ( 0.000 3.812 1.339) 4.040 3.245 ( 0.000 -4.206 1.480) 4.458 3.245 ( 0.000 4.206 1.480) 4.458 3.494 ( 0.000 -0.433 -1.259) 1.331 3.494 ( 0.000 0.433 -1.259) 1.331 3.890 ( 0.000 -13.048 0.911) 13.080 3.890 ( 0.000 13.048 0.911) 13.080 10.198 ( 0.000 -0.693 0.307) 0.758 10.198 ( 0.000 0.693 0.307) 0.758 10.236 ( 0.000 -0.429 -0.591) 0.730 10.236 ( 0.000 0.429 -0.591) 0.730 10.380 ( 0.000 -0.747 1.478) 1.656 10.380 ( 0.000 0.747 1.478) 1.656 10.563 ( 0.000 -1.824 -1.251) 2.212 10.563 ( 0.000 1.824 -1.251) 2.212 14.573 ( 0.000 -0.492 -0.202) 0.532 14.573 ( 0.000 0.492 -0.202) 0.532 14.593 ( 0.000 -0.801 -0.316) 0.861 14.593 ( 0.000 0.801 -0.316) 0.861 14.862 ( 0.000 -0.410 0.072) 0.417 14.862 ( 0.000 0.410 0.072) 0.417 14.937 ( 0.000 -0.379 0.409) 0.558 14.937 ( 0.000 0.379 0.409) 0.558 15.169 ( 0.000 -1.071 -1.840) 2.129 15.169 ( 0.000 1.071 -1.840) 2.129 15.251 ( 0.000 -0.667 1.964) 2.074 15.251 ( 0.000 0.667 1.964) 2.074 19.255 ( 0.000 -3.147 0.125) 3.149 19.255 ( 0.000 3.147 0.125) 3.149 19.473 ( 0.000 -3.841 -0.140) 3.844 19.473 ( 0.000 3.841 -0.140) 3.844 28.582 ( 0.000 -1.122 0.339) 1.172 28.582 ( 0.000 1.122 0.339) 1.172 28.605 ( 0.000 -1.277 -0.170) 1.288 28.605 ( 0.000 1.277 -0.170) 1.288 33.140 ( 0.000 -2.184 -1.973) 2.943 33.140 ( 0.000 2.184 -1.973) 2.943 33.229 ( 0.000 -2.662 1.723) 3.171 33.229 ( 0.000 2.662 1.723) 3.171 33.517 ( 0.000 -0.206 0.363) 0.417 33.517 ( 0.000 0.206 0.363) 0.417 34.527 ( 0.000 -5.179 -0.301) 5.188 34.527 ( 0.000 5.179 -0.301) 5.188 ======================= Grid point 93 (38/60) ======================= q-point: ( 0.17 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 10.828 -2.546 -0.799) 11.152 0.862 ( 10.828 2.547 -0.799) 11.152 1.141 ( 3.076 -4.134 4.777) 7.026 1.141 ( 3.076 4.134 4.777) 7.026 1.341 ( 0.334 -2.024 -2.496) 3.231 1.341 ( 0.334 2.024 -2.496) 3.231 1.424 ( 1.288 -3.238 -0.514) 3.522 1.424 ( 1.288 3.238 -0.514) 3.522 1.448 ( 0.665 -3.366 0.041) 3.432 1.448 ( 0.665 3.366 0.041) 3.432 1.501 ( 1.477 -3.038 -2.939) 4.478 1.501 ( 1.477 3.038 -2.939) 4.478 1.560 ( -0.490 -0.665 0.941) 1.252 1.560 ( -0.490 0.665 0.941) 1.252 1.627 ( 1.669 -2.524 1.832) 3.537 1.627 ( 1.669 2.524 1.832) 3.537 1.809 ( -1.538 -2.258 -3.368) 4.337 1.809 ( -1.538 2.258 -3.368) 4.337 1.958 ( -5.517 -2.330 1.988) 6.310 1.958 ( -5.517 2.330 1.988) 6.310 2.081 ( -0.031 -4.146 -2.732) 4.965 2.081 ( -0.031 4.146 -2.732) 4.965 2.156 ( 2.140 -4.456 -0.787) 5.006 2.156 ( 2.140 4.456 -0.787) 5.006 2.402 ( 2.337 -2.175 2.231) 3.895 2.402 ( 2.337 2.175 2.231) 3.895 2.461 ( -1.288 -1.393 -1.111) 2.199 2.461 ( -1.288 1.393 -1.111) 2.199 2.607 ( 2.617 -1.314 -3.255) 4.378 2.607 ( 2.617 1.314 -3.255) 4.378 2.725 ( -0.716 -3.003 -2.981) 4.292 2.725 ( -0.716 3.003 -2.981) 4.292 2.801 ( -0.239 -0.248 -1.944) 1.975 2.801 ( -0.239 0.248 -1.944) 1.975 2.837 ( 0.308 -1.207 -1.538) 1.980 2.837 ( 0.308 1.207 -1.538) 1.980 2.943 ( 0.209 -2.401 3.957) 4.633 2.943 ( 0.209 2.401 3.957) 4.633 3.065 ( -1.580 -3.933 3.000) 5.193 3.065 ( -1.580 3.933 3.000) 5.193 3.219 ( 0.342 -3.448 1.370) 3.726 3.219 ( 0.342 3.448 1.370) 3.726 3.240 ( -0.366 -4.224 1.907) 4.649 3.240 ( -0.366 4.224 1.907) 4.649 3.516 ( 2.211 -0.838 -1.048) 2.586 3.516 ( 2.211 0.838 -1.048) 2.586 3.874 ( -1.775 -12.395 0.529) 12.532 3.874 ( -1.775 12.395 0.529) 12.532 10.208 ( 0.836 -0.602 0.219) 1.053 10.208 ( 0.836 0.602 0.219) 1.053 10.241 ( 0.456 -0.440 -0.142) 0.649 10.241 ( 0.456 0.440 -0.142) 0.649 10.388 ( 0.880 -0.910 0.973) 1.596 10.388 ( 0.880 0.910 0.973) 1.596 10.550 ( -1.242 -1.531 -1.098) 2.257 10.550 ( -1.242 1.531 -1.098) 2.257 14.565 ( -0.737 -0.714 -0.027) 1.026 14.565 ( -0.737 0.714 -0.027) 1.026 14.586 ( -0.688 -1.039 -0.365) 1.298 14.586 ( -0.688 1.039 -0.365) 1.298 14.868 ( 0.521 -0.443 0.104) 0.691 14.868 ( 0.521 0.443 0.104) 0.691 14.932 ( -0.460 -0.369 0.344) 0.683 14.932 ( -0.460 0.369 0.344) 0.683 15.158 ( -0.866 -1.195 -1.566) 2.152 15.158 ( -0.866 1.195 -1.566) 2.152 15.226 ( -2.151 -1.117 1.617) 2.913 15.226 ( -2.151 1.117 1.617) 2.913 19.341 ( 7.644 -1.778 -0.035) 7.848 19.341 ( 7.644 1.778 -0.035) 7.848 19.518 ( 3.934 -3.526 -0.112) 5.284 19.518 ( 3.934 3.526 -0.112) 5.284 28.585 ( 0.256 -1.102 0.286) 1.166 28.585 ( 0.256 1.102 0.286) 1.166 28.605 ( 0.006 -1.198 -0.159) 1.208 28.605 ( 0.006 1.198 -0.159) 1.208 33.151 ( 0.968 -2.441 -1.897) 3.239 33.151 ( 0.968 2.441 -1.897) 3.239 33.229 ( -0.110 -2.661 1.508) 3.060 33.229 ( -0.110 2.661 1.508) 3.060 33.559 ( 4.308 -0.455 0.469) 4.357 33.559 ( 4.308 0.455 0.469) 4.357 34.433 ( -8.945 -4.201 -0.114) 9.883 34.433 ( -8.945 4.201 -0.114) 9.883 ======================= Grid point 95 (39/60) ======================= q-point: ( 0.33 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 11.333 -2.045 0.213) 11.518 1.103 ( 11.333 2.045 0.213) 11.518 1.215 ( 3.672 -2.011 3.598) 5.520 1.215 ( 3.672 2.011 3.598) 5.520 1.349 ( 0.924 -1.915 -2.191) 3.053 1.349 ( 0.924 1.915 -2.191) 3.053 1.444 ( 0.882 -6.928 -0.351) 6.993 1.444 ( 0.882 6.928 -0.351) 6.993 1.460 ( 0.294 -4.391 -1.429) 4.627 1.460 ( 0.294 4.391 -1.429) 4.627 1.538 ( 1.237 -0.967 -0.347) 1.608 1.538 ( 1.237 0.967 -0.347) 1.608 1.551 ( -0.217 -2.482 -1.248) 2.786 1.551 ( -0.217 2.482 -1.248) 2.786 1.650 ( -0.364 -2.878 0.635) 2.969 1.650 ( -0.364 2.878 0.635) 2.969 1.748 ( -3.666 -1.047 0.427) 3.836 1.748 ( -3.666 1.047 0.427) 3.836 1.831 ( -5.563 -2.323 2.328) 6.463 1.831 ( -5.563 2.323 2.328) 6.463 2.127 ( 3.879 -2.378 -4.004) 6.061 2.127 ( 3.879 2.378 -4.004) 6.061 2.199 ( 1.597 -3.664 -1.685) 4.338 2.199 ( 1.597 3.664 -1.685) 4.338 2.433 ( 0.713 -2.793 0.475) 2.922 2.433 ( 0.713 2.793 0.475) 2.922 2.453 ( 0.227 -1.939 0.476) 2.010 2.453 ( 0.227 1.939 0.476) 2.010 2.652 ( 1.639 -1.933 -2.665) 3.678 2.652 ( 1.639 1.933 -2.665) 3.678 2.706 ( -1.208 -1.857 -2.758) 3.537 2.706 ( -1.208 1.857 -2.758) 3.537 2.793 ( 0.098 -2.196 -4.346) 4.870 2.793 ( 0.098 2.196 -4.346) 4.870 2.841 ( -0.461 -1.799 0.816) 2.029 2.841 ( -0.461 1.799 0.816) 2.029 2.959 ( 1.496 -3.358 3.267) 4.918 2.959 ( 1.496 3.358 3.266) 4.918 3.032 ( -1.594 -3.441 3.223) 4.977 3.032 ( -1.594 3.441 3.223) 4.977 3.214 ( -0.418 -2.382 1.891) 3.070 3.214 ( -0.418 2.382 1.891) 3.070 3.233 ( -0.619 -1.448 1.648) 2.280 3.233 ( -0.619 1.448 1.648) 2.280 3.587 ( 4.863 -3.115 -0.494) 5.796 3.587 ( 4.863 3.115 -0.494) 5.796 3.811 ( -4.512 -10.174 0.040) 11.130 3.811 ( -4.512 10.174 0.040) 11.130 10.226 ( 0.918 -0.693 0.126) 1.157 10.226 ( 0.918 0.693 0.126) 1.157 10.248 ( 0.076 -0.570 0.523) 0.777 10.248 ( 0.076 0.570 0.523) 0.777 10.418 ( 2.033 -1.034 0.083) 2.282 10.418 ( 2.033 1.034 0.083) 2.282 10.515 ( -2.189 -0.796 -0.751) 2.447 10.515 ( -2.189 0.796 -0.751) 2.447 14.551 ( -0.418 -1.137 0.129) 1.218 14.551 ( -0.418 1.137 0.129) 1.218 14.569 ( -0.957 -1.334 -0.285) 1.666 14.569 ( -0.957 1.334 -0.285) 1.666 14.882 ( 0.856 -0.407 0.142) 0.959 14.882 ( 0.856 0.407 0.142) 0.959 14.919 ( -0.805 -0.274 0.237) 0.883 14.919 ( -0.805 0.274 0.237) 0.883 15.144 ( -0.334 -1.437 -0.908) 1.732 15.144 ( -0.334 1.437 -0.908) 1.732 15.180 ( -2.079 -1.505 0.783) 2.684 15.180 ( -2.079 1.505 0.783) 2.684 19.509 ( 7.741 -1.119 -0.231) 7.825 19.509 ( 7.741 1.119 -0.231) 7.825 19.599 ( 3.174 -2.954 -0.116) 4.337 19.599 ( 3.174 2.954 -0.116) 4.337 28.592 ( 0.406 -1.015 0.152) 1.104 28.592 ( 0.406 1.015 0.152) 1.104 28.604 ( -0.125 -1.032 -0.108) 1.045 28.604 ( -0.125 1.032 -0.108) 1.045 33.175 ( 1.333 -2.772 -1.384) 3.372 33.175 ( 1.333 2.772 -1.384) 3.372 33.221 ( -0.706 -2.726 0.734) 2.910 33.221 ( -0.706 2.726 0.734) 2.910 33.695 ( 9.249 -0.834 0.623) 9.308 33.695 ( 9.249 0.834 0.623) 9.308 34.198 ( -13.525 -2.403 0.261) 13.739 34.198 ( -13.525 2.403 0.261) 13.739 ======================= Grid point 97 (40/60) ======================= q-point: (-0.50 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -2.152 -0.859 1.733) 2.894 1.242 ( -1.472 0.349 1.733) 2.301 1.242 ( 1.472 -0.349 1.733) 2.301 1.242 ( 2.152 0.859 1.733) 2.894 1.415 ( -4.327 -2.359 -1.750) 5.230 1.415 ( 0.894 -1.040 -1.750) 2.223 1.415 ( -0.894 1.040 -1.750) 2.223 1.415 ( 4.327 2.359 -1.750) 5.230 1.497 ( -3.627 -2.131 0.291) 4.217 1.497 ( 1.844 -1.449 0.291) 2.364 1.497 ( -1.844 1.449 0.291) 2.364 1.497 ( 3.627 2.131 0.291) 4.217 1.586 ( -3.070 -1.093 -1.531) 3.600 1.586 ( -2.355 0.473 -1.531) 2.848 1.586 ( 2.355 -0.473 -1.531) 2.848 1.586 ( 3.070 1.093 -1.531) 3.600 1.749 ( -2.728 -1.629 1.985) 3.747 1.749 ( 1.036 -1.030 1.985) 2.465 1.749 ( -1.036 1.030 1.985) 2.465 1.749 ( 2.728 1.629 1.985) 3.747 2.196 ( -1.539 -4.600 -2.806) 5.604 2.196 ( 0.894 -4.557 -2.806) 5.426 2.196 ( -0.894 4.557 -2.806) 5.426 2.196 ( 1.539 4.600 -2.806) 5.604 2.448 ( -0.720 -2.993 0.497) 3.118 2.448 ( 0.700 -2.992 0.497) 3.113 2.448 ( -0.700 2.992 0.497) 3.113 2.448 ( 0.720 2.993 0.497) 3.118 2.679 ( -0.723 -5.705 -2.956) 6.465 2.679 ( 0.472 -5.698 -2.956) 6.436 2.679 ( -0.472 5.698 -2.956) 6.436 2.679 ( 0.723 5.705 -2.956) 6.465 2.815 ( -1.714 -2.759 -1.300) 3.499 2.815 ( 1.714 -2.759 -1.300) 3.499 2.815 ( -1.714 2.759 -1.300) 3.499 2.815 ( 1.714 2.759 -1.300) 3.499 2.997 ( -1.433 -5.161 3.106) 6.191 2.997 ( 0.976 -5.134 3.106) 6.079 2.997 ( -0.976 5.134 3.106) 6.079 2.997 ( 1.433 5.161 3.106) 6.191 3.217 ( -0.489 -3.732 1.722) 4.139 3.217 ( 0.417 -3.730 1.722) 4.129 3.217 ( -0.417 3.730 1.722) 4.129 3.217 ( 0.489 3.732 1.722) 4.139 3.701 ( -6.005 -6.826 -0.150) 9.093 3.701 ( 5.848 -6.792 -0.150) 8.964 3.701 ( -5.848 6.792 -0.150) 8.964 3.701 ( 6.005 6.826 -0.150) 9.093 10.242 ( -0.527 -0.939 0.400) 1.148 10.242 ( 0.318 -0.915 0.400) 1.048 10.242 ( -0.318 0.915 0.400) 1.048 10.242 ( 0.527 0.939 0.400) 1.148 10.465 ( -2.512 -0.648 -0.399) 2.624 10.465 ( -2.247 0.323 -0.399) 2.305 10.465 ( 2.247 -0.323 -0.399) 2.305 10.465 ( 2.512 0.648 -0.399) 2.624 14.552 ( -0.524 -1.382 -0.023) 1.478 14.552 ( 0.524 -1.382 -0.023) 1.478 14.552 ( -0.524 1.382 -0.023) 1.478 14.552 ( 0.524 1.382 -0.023) 1.478 14.901 ( -0.887 -0.372 0.173) 0.977 14.901 ( -0.543 -0.125 0.173) 0.584 14.901 ( 0.543 0.125 0.173) 0.584 14.901 ( 0.887 0.372 0.173) 0.977 15.149 ( -0.827 -1.818 -0.111) 2.000 15.149 ( 0.693 -1.804 -0.111) 1.935 15.149 ( -0.693 1.804 -0.111) 1.935 15.149 ( 0.827 1.818 -0.111) 2.000 19.614 ( -2.142 -2.422 -0.210) 3.240 19.614 ( 1.938 -2.379 -0.210) 3.076 19.614 ( -1.938 2.379 -0.210) 3.076 19.614 ( 2.142 2.422 -0.210) 3.240 28.600 ( -0.331 -0.958 0.001) 1.014 28.600 ( 0.328 -0.958 0.001) 1.013 28.600 ( -0.328 0.958 0.001) 1.013 28.600 ( 0.331 0.958 0.001) 1.014 33.201 ( -1.202 -2.864 -0.377) 3.129 33.201 ( 1.184 -2.863 -0.377) 3.121 33.201 ( -1.184 2.863 -0.377) 3.121 33.201 ( 1.202 2.864 -0.377) 3.129 33.923 ( -13.052 -1.284 0.553) 13.127 33.923 ( -13.049 1.276 0.553) 13.123 33.923 ( 13.049 -1.276 0.553) 13.123 33.923 ( 13.052 1.284 0.553) 13.127 ======================= Grid point 126 (41/60) ======================= q-point: ( 0.00 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.478 ( 0.000 0.000 11.101) 11.101 0.558 ( 0.000 0.000 14.028) 14.028 0.650 ( 0.000 0.000 -7.472) 7.472 0.789 ( 0.000 0.000 -10.722) 10.722 1.097 ( 0.000 0.000 2.440) 2.440 1.131 ( 0.000 0.000 24.842) 24.842 1.160 ( 0.000 0.000 -4.416) 4.416 1.387 ( 0.000 0.000 4.220) 4.220 1.392 ( 0.000 0.000 -4.662) 4.662 1.495 ( 0.000 0.000 0.565) 0.565 1.506 ( 0.000 0.000 -0.573) 0.573 1.545 ( 0.000 0.000 3.168) 3.168 1.546 ( 0.000 0.000 -7.766) 7.766 1.615 ( 0.000 0.000 4.148) 4.148 1.618 ( 0.000 0.000 -6.502) 6.502 1.681 ( 0.000 0.000 -3.638) 3.638 1.701 ( 0.000 0.000 5.214) 5.214 1.781 ( 0.000 0.000 -3.392) 3.392 1.795 ( 0.000 0.000 2.010) 2.010 1.837 ( 0.000 0.000 -2.785) 2.785 1.929 ( 0.000 0.000 0.158) 0.158 1.982 ( 0.000 0.000 -6.320) 6.320 2.097 ( 0.000 0.000 1.511) 1.511 2.132 ( 0.000 0.000 -2.184) 2.184 2.309 ( 0.000 0.000 1.552) 1.552 2.319 ( 0.000 0.000 1.036) 1.036 2.454 ( 0.000 0.000 4.859) 4.859 2.466 ( 0.000 0.000 3.478) 3.478 2.529 ( 0.000 0.000 -3.083) 3.083 2.531 ( 0.000 0.000 5.452) 5.452 2.561 ( 0.000 0.000 -5.729) 5.729 2.571 ( 0.000 0.000 1.875) 1.875 2.624 ( 0.000 0.000 -3.906) 3.906 2.632 ( 0.000 0.000 -5.223) 5.223 2.770 ( 0.000 0.000 1.466) 1.466 2.795 ( 0.000 0.000 -1.350) 1.350 2.990 ( 0.000 0.000 1.719) 1.719 3.018 ( 0.000 0.000 4.027) 4.027 3.035 ( 0.000 0.000 -3.070) 3.070 3.036 ( 0.000 0.000 -0.315) 0.315 3.046 ( 0.000 0.000 3.481) 3.481 3.074 ( 0.000 0.000 2.066) 2.066 3.109 ( 0.000 0.000 -1.714) 1.714 3.176 ( 0.000 0.000 -8.187) 8.187 3.414 ( 0.000 0.000 9.167) 9.167 3.569 ( 0.000 0.000 -7.532) 7.532 4.289 ( 0.000 0.000 11.356) 11.356 4.475 ( 0.000 0.000 -8.643) 8.643 10.209 ( 0.000 0.000 1.371) 1.371 10.232 ( 0.000 0.000 -0.903) 0.903 10.242 ( 0.000 0.000 0.025) 0.025 10.243 ( 0.000 0.000 -0.037) 0.037 10.328 ( 0.000 0.000 0.270) 0.270 10.333 ( 0.000 0.000 -0.246) 0.246 10.372 ( 0.000 0.000 2.815) 2.815 10.429 ( 0.000 0.000 -3.173) 3.173 14.571 ( 0.000 0.000 0.514) 0.514 14.585 ( 0.000 0.000 -1.090) 1.090 14.618 ( 0.000 0.000 0.361) 0.361 14.627 ( 0.000 0.000 -0.585) 0.585 14.908 ( 0.000 0.000 0.250) 0.250 14.912 ( 0.000 0.000 -0.225) 0.225 14.964 ( 0.000 0.000 3.232) 3.232 14.971 ( 0.000 0.000 0.317) 0.317 14.977 ( 0.000 0.000 -0.298) 0.298 15.026 ( 0.000 0.000 -3.553) 3.553 15.203 ( 0.000 0.000 0.545) 0.545 15.207 ( 0.000 0.000 0.269) 0.269 19.150 ( 0.000 0.000 2.947) 2.947 19.215 ( 0.000 0.000 -4.023) 4.023 19.643 ( 0.000 0.000 5.490) 5.490 19.736 ( 0.000 0.000 -4.528) 4.528 28.546 ( 0.000 0.000 0.157) 0.157 28.551 ( 0.000 0.000 -0.321) 0.321 28.663 ( 0.000 0.000 1.161) 1.161 28.685 ( 0.000 0.000 -1.171) 1.171 33.230 ( 0.000 0.000 3.771) 3.771 33.299 ( 0.000 0.000 -3.452) 3.452 33.334 ( 0.000 0.000 0.173) 0.173 33.338 ( 0.000 0.000 -0.239) 0.239 33.367 ( 0.000 0.000 0.692) 0.692 33.379 ( 0.000 0.000 -0.640) 0.640 34.395 ( 0.000 0.000 2.307) 2.307 34.439 ( 0.000 0.000 -2.264) 2.264 ======================= Grid point 127 (42/60) ======================= q-point: ( 0.17 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 4.883 0.000 10.149) 11.263 0.660 ( 8.275 0.000 11.628) 14.272 0.687 ( 3.215 0.000 -6.207) 6.991 0.859 ( 6.287 0.000 -9.511) 11.402 1.072 ( -2.263 0.000 0.948) 2.453 1.119 ( -3.514 0.000 -4.172) 5.454 1.220 ( 7.804 0.000 17.919) 19.545 1.366 ( -1.944 0.000 0.974) 2.174 1.380 ( -1.553 0.000 1.459) 2.131 1.514 ( 1.678 0.000 1.189) 2.057 1.530 ( 1.911 0.000 -0.384) 1.949 1.550 ( 0.872 0.000 1.498) 1.733 1.561 ( 1.370 0.000 -2.213) 2.603 1.589 ( 1.472 0.000 -3.623) 3.911 1.691 ( 3.792 0.000 -1.112) 3.952 1.693 ( -0.724 0.000 4.915) 4.968 1.708 ( 2.955 0.000 -3.091) 4.276 1.772 ( -0.909 0.000 -3.576) 3.690 1.819 ( 1.676 0.000 0.867) 1.887 1.856 ( 1.654 0.000 -2.975) 3.404 1.928 ( 0.248 0.000 0.768) 0.808 1.984 ( 0.101 0.000 -6.102) 6.103 2.107 ( 0.962 0.000 1.536) 1.812 2.139 ( 0.776 0.000 -1.946) 2.095 2.303 ( -0.463 0.000 1.935) 1.990 2.322 ( 0.010 0.000 0.102) 0.102 2.402 ( -5.381 0.000 2.860) 6.094 2.448 ( -7.314 0.000 -1.899) 7.557 2.457 ( 0.341 0.000 5.305) 5.316 2.525 ( -0.529 0.000 4.835) 4.864 2.553 ( -1.303 0.000 1.627) 2.084 2.573 ( 1.011 0.000 -5.213) 5.310 2.600 ( -1.849 0.000 -3.358) 3.834 2.632 ( -0.014 0.000 -5.268) 5.268 2.773 ( 0.224 0.000 1.386) 1.404 2.804 ( 0.308 0.000 -1.928) 1.952 2.996 ( 0.590 0.000 1.571) 1.678 3.037 ( 1.676 0.000 4.179) 4.502 3.037 ( 0.135 0.000 -2.647) 2.650 3.043 ( 0.755 0.000 6.780) 6.822 3.070 ( -0.348 0.000 1.774) 1.808 3.095 ( 2.974 0.000 -2.543) 3.913 3.103 ( -0.611 0.000 -1.627) 1.738 3.176 ( 0.274 0.000 -6.736) 6.741 3.481 ( 6.325 0.000 8.688) 10.746 3.640 ( 6.526 0.000 -7.999) 10.324 4.228 ( -5.837 0.000 10.725) 12.211 4.403 ( -6.577 0.000 -8.125) 10.453 10.220 ( 0.948 0.000 1.620) 1.877 10.247 ( 1.321 0.000 -1.198) 1.783 10.247 ( 0.525 0.000 0.004) 0.525 10.248 ( 0.492 0.000 -0.015) 0.492 10.322 ( -0.581 0.000 0.253) 0.634 10.327 ( -0.610 0.000 -0.232) 0.652 10.376 ( 0.105 0.000 2.770) 2.772 10.429 ( -0.095 0.000 -2.871) 2.872 14.568 ( -0.293 0.000 -0.309) 0.426 14.575 ( -0.894 0.000 -0.969) 1.319 14.605 ( -1.001 0.000 0.521) 1.129 14.618 ( -0.801 0.000 -0.876) 1.187 14.913 ( 0.478 0.000 0.208) 0.522 14.916 ( 0.402 0.000 -0.183) 0.442 14.958 ( -0.488 0.000 3.167) 3.205 14.967 ( -0.363 0.000 0.285) 0.461 14.972 ( -0.421 0.000 -0.267) 0.498 15.018 ( -0.975 0.000 -3.183) 3.329 15.118 ( -5.514 0.000 3.239) 6.395 15.158 ( -3.907 0.000 -1.209) 4.090 19.375 ( 13.682 0.000 1.086) 13.725 19.461 ( 21.970 0.000 -9.653) 23.997 19.688 ( 4.696 0.000 5.297) 7.079 19.785 ( 4.669 0.000 -4.922) 6.784 28.562 ( 1.024 0.000 -0.029) 1.025 28.570 ( 1.865 0.000 -1.181) 2.208 28.663 ( 0.044 0.000 0.920) 0.921 28.683 ( -0.179 0.000 -1.156) 1.169 33.253 ( 2.270 0.000 4.638) 5.164 33.335 ( 3.590 0.000 -4.046) 5.409 33.336 ( 0.214 0.000 0.215) 0.303 33.341 ( 0.281 0.000 -0.273) 0.392 33.365 ( -0.208 0.000 0.663) 0.695 33.377 ( -0.254 0.000 -0.619) 0.669 34.166 ( -21.273 0.000 9.330) 23.229 34.254 ( -12.916 0.000 -1.870) 13.050 ======================= Grid point 128 (43/60) ======================= q-point: ( 0.33 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( 5.817 0.000 8.045) 9.928 0.750 ( 2.202 0.000 -2.063) 3.018 0.835 ( 8.612 0.000 9.041) 12.486 0.993 ( 5.533 0.000 -7.454) 9.283 1.020 ( -2.447 0.000 -2.309) 3.364 1.045 ( -3.213 0.000 -4.255) 5.332 1.234 ( -4.969 0.000 1.878) 5.312 1.301 ( -4.498 0.000 -4.624) 6.450 1.508 ( 12.052 0.000 10.359) 15.892 1.549 ( 1.573 0.000 2.159) 2.671 1.566 ( 1.326 0.000 0.990) 1.655 1.594 ( 3.398 0.000 1.983) 3.934 1.608 ( 2.747 0.000 1.274) 3.028 1.642 ( 2.471 0.000 -1.688) 2.993 1.681 ( -0.079 0.000 2.662) 2.664 1.743 ( -1.983 0.000 -3.374) 3.914 1.756 ( 2.750 0.000 0.998) 2.926 1.789 ( 4.195 0.000 -1.845) 4.583 1.838 ( 0.430 0.000 1.553) 1.611 1.895 ( 1.955 0.000 -2.389) 3.087 1.944 ( 0.944 0.000 -0.524) 1.079 1.997 ( 1.882 0.000 -7.216) 7.458 2.136 ( 1.779 0.000 1.585) 2.383 2.161 ( 1.123 0.000 -1.086) 1.562 2.257 ( -10.765 0.000 2.038) 10.957 2.281 ( -6.739 0.000 -0.561) 6.762 2.292 ( -0.507 0.000 1.567) 1.647 2.313 ( -0.870 0.000 -0.694) 1.113 2.470 ( 0.874 0.000 5.746) 5.812 2.511 ( -0.904 0.000 4.970) 5.051 2.533 ( -0.428 0.000 1.130) 1.209 2.565 ( -1.540 0.000 -1.962) 2.494 2.597 ( 1.199 0.000 -5.349) 5.482 2.629 ( -0.305 0.000 -5.436) 5.444 2.779 ( 0.450 0.000 0.318) 0.550 2.802 ( -0.428 0.000 -1.999) 2.044 3.012 ( 0.956 0.000 1.293) 1.608 3.040 ( 0.050 0.000 -1.068) 1.069 3.050 ( 0.454 0.000 4.950) 4.970 3.063 ( -0.273 0.000 0.500) 0.570 3.066 ( 0.257 0.000 5.928) 5.933 3.086 ( -0.948 0.000 -1.462) 1.743 3.144 ( 2.249 0.000 -1.526) 2.718 3.189 ( 0.508 0.000 -3.474) 3.511 3.647 ( 9.634 0.000 8.123) 12.601 3.806 ( 9.466 0.000 -8.434) 12.679 4.070 ( -9.403 0.000 9.341) 13.254 4.234 ( -9.846 0.000 -8.295) 12.875 10.244 ( 1.351 0.000 1.728) 2.193 10.261 ( 0.837 0.000 0.043) 0.838 10.262 ( 0.891 0.000 -0.052) 0.893 10.272 ( 0.777 0.000 -1.213) 1.441 10.307 ( -0.917 0.000 0.201) 0.939 10.310 ( -0.985 0.000 -0.185) 1.003 10.376 ( 0.209 0.000 2.500) 2.508 10.419 ( -1.001 0.000 -2.109) 2.334 14.555 ( -0.642 0.000 -0.240) 0.686 14.561 ( -0.518 0.000 -0.852) 0.997 14.590 ( -0.403 0.000 -0.365) 0.543 14.601 ( -0.820 0.000 -1.329) 1.562 14.926 ( 0.802 0.000 0.097) 0.808 14.927 ( 0.678 0.000 -0.074) 0.682 14.949 ( -0.241 0.000 2.842) 2.853 14.957 ( -0.638 0.000 0.195) 0.667 14.960 ( -0.745 0.000 -0.178) 0.766 14.983 ( -2.048 0.000 0.362) 2.080 15.053 ( -1.047 0.000 0.523) 1.170 15.088 ( -2.646 0.000 -2.103) 3.380 19.632 ( 9.766 0.000 5.241) 11.083 19.719 ( 4.289 0.000 0.368) 4.304 19.879 ( 10.621 0.000 -7.687) 13.110 19.907 ( 6.731 0.000 -6.241) 9.179 28.586 ( 1.206 0.000 0.239) 1.229 28.601 ( 0.914 0.000 -1.478) 1.738 28.666 ( 0.242 0.000 0.011) 0.242 28.678 ( -0.266 0.000 -1.138) 1.169 33.326 ( 5.175 0.000 7.103) 8.788 33.342 ( 0.370 0.000 0.322) 0.490 33.349 ( 0.469 0.000 -0.352) 0.586 33.359 ( -0.355 0.000 0.574) 0.675 33.369 ( -0.449 0.000 -0.557) 0.716 33.442 ( 6.700 0.000 -4.962) 8.337 33.770 ( -15.738 0.000 14.120) 21.144 33.955 ( -15.274 0.000 -6.488) 16.595 ======================= Grid point 129 (44/60) ======================= q-point: (-0.50 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -3.091 0.000 4.376) 5.357 0.743 ( 3.091 0.000 4.376) 5.357 0.992 ( -6.080 0.000 4.004) 7.280 0.992 ( 6.080 0.000 4.004) 7.280 1.001 ( -0.915 0.000 -4.902) 4.987 1.001 ( 0.915 0.000 -4.902) 4.987 1.209 ( -3.569 0.000 -5.483) 6.543 1.209 ( 3.569 0.000 -5.483) 6.543 1.572 ( -0.623 0.000 2.743) 2.813 1.572 ( 0.623 0.000 2.743) 2.813 1.633 ( -1.205 0.000 2.340) 2.632 1.633 ( 1.205 0.000 2.340) 2.632 1.664 ( -0.887 0.000 -0.482) 1.010 1.664 ( 0.887 0.000 -0.482) 1.010 1.701 ( -1.888 0.000 -1.517) 2.422 1.701 ( 1.888 0.000 -1.517) 2.422 1.813 ( -1.784 0.000 2.247) 2.869 1.813 ( 1.784 0.000 2.247) 2.869 1.904 ( -3.277 0.000 0.448) 3.307 1.904 ( 3.277 0.000 0.448) 3.307 1.980 ( -5.430 0.000 1.494) 5.632 1.980 ( 5.430 0.000 1.494) 5.632 2.150 ( -4.760 0.000 -4.394) 6.478 2.150 ( 4.760 0.000 -4.394) 6.478 2.166 ( -0.845 0.000 0.791) 1.157 2.166 ( 0.845 0.000 0.791) 1.157 2.293 ( -0.763 0.000 -0.096) 0.769 2.293 ( 0.763 0.000 -0.096) 0.769 2.490 ( -1.096 0.000 5.491) 5.599 2.490 ( 1.096 0.000 5.491) 5.599 2.539 ( -0.962 0.000 0.106) 0.968 2.539 ( 0.962 0.000 0.106) 0.968 2.618 ( -0.845 0.000 -5.537) 5.601 2.618 ( 0.845 0.000 -5.537) 5.601 2.790 ( -0.632 0.000 -1.082) 1.253 2.790 ( 0.632 0.000 -1.082) 1.253 3.031 ( -0.853 0.000 0.964) 1.287 3.031 ( 0.853 0.000 0.964) 1.287 3.060 ( -0.530 0.000 5.001) 5.029 3.060 ( 0.530 0.000 5.001) 5.029 3.068 ( -0.756 0.000 -1.272) 1.479 3.068 ( 0.756 0.000 -1.272) 1.479 3.182 ( -1.237 0.000 -1.232) 1.745 3.182 ( 1.237 0.000 -1.232) 1.745 3.852 ( -10.137 0.000 7.932) 12.872 3.852 ( 10.137 0.000 7.932) 12.872 4.025 ( -10.246 0.000 -8.168) 13.103 4.025 ( 10.246 0.000 -8.168) 13.103 10.269 ( -0.965 0.000 0.760) 1.228 10.269 ( 0.965 0.000 0.760) 1.228 10.276 ( -0.127 0.000 0.011) 0.128 10.276 ( 0.127 0.000 0.011) 0.128 10.293 ( -0.199 0.000 -0.008) 0.199 10.293 ( 0.199 0.000 -0.008) 0.199 10.393 ( -1.371 0.000 -0.211) 1.387 10.393 ( 1.371 0.000 -0.211) 1.387 14.552 ( -0.275 0.000 -0.093) 0.290 14.552 ( 0.275 0.000 -0.093) 0.290 14.589 ( -0.291 0.000 -1.457) 1.486 14.589 ( 0.291 0.000 -1.457) 1.486 14.941 ( -0.244 0.000 0.039) 0.247 14.941 ( 0.244 0.000 0.039) 0.247 14.944 ( -0.375 0.000 -0.019) 0.376 14.944 ( 0.375 0.000 -0.019) 0.376 14.954 ( -0.801 0.000 2.184) 2.326 14.954 ( 0.801 0.000 2.184) 2.326 15.053 ( -0.877 0.000 -1.546) 1.777 15.053 ( 0.877 0.000 -1.546) 1.777 19.745 ( -1.770 0.000 3.923) 4.304 19.745 ( 1.770 0.000 3.923) 4.304 19.987 ( -0.652 0.000 -7.045) 7.075 19.987 ( 0.652 0.000 -7.045) 7.075 28.604 ( -0.507 0.000 -0.256) 0.567 28.604 ( 0.507 0.000 -0.256) 0.567 28.672 ( -0.341 0.000 -0.943) 1.003 28.672 ( 0.341 0.000 -0.943) 1.003 33.350 ( -0.412 0.000 0.443) 0.605 33.350 ( 0.412 0.000 0.443) 0.605 33.359 ( -0.523 0.000 -0.449) 0.689 33.359 ( 0.523 0.000 -0.449) 0.689 33.461 ( -7.503 0.000 9.027) 11.738 33.461 ( 7.503 0.000 9.027) 11.738 33.687 ( -9.816 0.000 -4.892) 10.968 33.687 ( 9.816 0.000 -4.892) 10.968 ======================= Grid point 133 (45/60) ======================= q-point: ( 0.00 0.12 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 2.719 11.980) 12.285 0.647 ( 0.000 12.229 7.281) 14.232 0.765 ( 0.000 9.580 -4.493) 10.581 0.795 ( 0.000 1.092 -9.195) 9.260 1.041 ( 0.000 -0.688 7.704) 7.735 1.148 ( 0.000 -0.581 -5.585) 5.615 1.288 ( 0.000 9.847 14.537) 17.558 1.394 ( 0.000 1.087 5.015) 5.132 1.408 ( 0.000 0.583 -2.465) 2.533 1.526 ( 0.000 -0.852 3.533) 3.634 1.537 ( 0.000 1.287 1.360) 1.872 1.547 ( 0.000 1.701 -2.406) 2.946 1.568 ( 0.000 0.859 -2.385) 2.535 1.616 ( 0.000 0.502 3.607) 3.642 1.624 ( 0.000 1.094 -5.893) 5.994 1.676 ( 0.000 -1.616 0.030) 1.616 1.722 ( 0.000 7.098 -3.998) 8.147 1.736 ( 0.000 -1.846 -0.747) 1.992 1.828 ( 0.000 1.590 -0.240) 1.608 1.839 ( 0.000 0.216 -1.718) 1.732 1.905 ( 0.000 -2.566 0.769) 2.679 1.961 ( 0.000 -2.044 -6.205) 6.533 2.172 ( 0.000 6.453 0.165) 6.455 2.188 ( 0.000 5.067 -1.457) 5.273 2.303 ( 0.000 -0.821 1.081) 1.358 2.313 ( 0.000 -0.661 0.392) 0.768 2.399 ( 0.000 -3.557 2.043) 4.102 2.427 ( 0.000 -1.942 -0.076) 1.944 2.533 ( 0.000 1.994 2.959) 3.568 2.534 ( 0.000 -1.923 0.661) 2.034 2.551 ( 0.000 -0.259 -0.250) 0.360 2.624 ( 0.000 3.417 -5.678) 6.628 2.690 ( 0.000 5.662 0.997) 5.749 2.727 ( 0.000 6.121 -1.184) 6.234 2.780 ( 0.000 1.875 -0.081) 1.877 2.799 ( 0.000 0.536 -1.561) 1.651 2.971 ( 0.000 -1.643 3.673) 4.024 3.006 ( 0.000 -0.489 3.450) 3.485 3.012 ( 0.000 -1.800 -1.186) 2.155 3.067 ( 0.000 2.684 -3.476) 4.391 3.099 ( 0.000 5.425 3.089) 6.242 3.129 ( 0.000 3.691 1.713) 4.069 3.160 ( 0.000 3.938 -1.789) 4.325 3.189 ( 0.000 1.804 -5.802) 6.076 3.395 ( 0.000 -1.826 7.844) 8.054 3.530 ( 0.000 -3.763 -6.590) 7.589 4.194 ( 0.000 -8.694 11.269) 14.233 4.382 ( 0.000 -7.963 -9.080) 12.077 10.190 ( 0.000 -0.870 0.976) 1.307 10.208 ( 0.000 -0.889 -0.884) 1.253 10.281 ( 0.000 2.716 0.636) 2.789 10.292 ( 0.000 3.020 -0.296) 3.035 10.315 ( 0.000 -1.282 0.055) 1.283 10.316 ( 0.000 -1.177 -0.115) 1.182 10.391 ( 0.000 1.724 2.831) 3.314 10.449 ( 0.000 1.891 -3.176) 3.697 14.566 ( 0.000 -0.407 0.270) 0.489 14.575 ( 0.000 -0.790 -0.745) 1.086 14.614 ( 0.000 -0.326 0.312) 0.451 14.622 ( 0.000 -0.385 -0.567) 0.685 14.850 ( 0.000 -3.031 1.105) 3.227 14.869 ( 0.000 -2.701 -0.886) 2.843 14.973 ( 0.000 0.215 0.163) 0.270 14.973 ( 0.000 0.780 0.279) 0.828 15.032 ( 0.000 3.148 2.031) 3.746 15.074 ( 0.000 2.931 -2.535) 3.875 15.225 ( 0.000 1.620 0.337) 1.655 15.225 ( 0.000 1.764 0.102) 1.767 19.157 ( 0.000 0.747 2.810) 2.908 19.219 ( 0.000 0.457 -3.829) 3.856 19.618 ( 0.000 -2.387 5.201) 5.723 19.706 ( 0.000 -2.913 -4.253) 5.155 28.547 ( 0.000 0.144 0.222) 0.265 28.553 ( 0.000 0.238 -0.359) 0.431 28.656 ( 0.000 -0.659 1.053) 1.243 28.676 ( 0.000 -0.861 -1.050) 1.357 33.196 ( 0.000 -2.654 3.358) 4.280 33.259 ( 0.000 -2.775 -3.290) 4.304 33.335 ( 0.000 -0.866 2.224) 2.386 33.361 ( 0.000 1.023 -0.753) 1.270 33.392 ( 0.000 2.366 0.626) 2.448 33.403 ( 0.000 2.225 -0.552) 2.292 34.390 ( 0.000 -0.108 3.454) 3.456 34.468 ( 0.000 2.473 -5.276) 5.827 ======================= Grid point 134 (46/60) ======================= q-point: ( 0.17 0.12 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 5.656 7.814 9.612) 13.618 0.711 ( 6.654 7.695 8.169) 13.047 0.797 ( 3.071 9.224 -4.025) 10.522 0.873 ( 7.086 1.335 -8.671) 11.277 1.060 ( 1.003 0.085 3.022) 3.185 1.125 ( -2.042 0.964 -4.526) 5.058 1.315 ( 1.565 6.359 8.577) 10.792 1.378 ( -1.698 1.004 -0.703) 2.094 1.399 ( 0.342 2.474 7.599) 7.999 1.529 ( 0.755 -1.444 1.475) 2.198 1.546 ( 1.559 0.367 1.585) 2.254 1.569 ( 1.879 2.795 -0.004) 3.368 1.588 ( 0.881 2.167 -0.672) 2.434 1.616 ( 1.270 1.476 -0.455) 2.000 1.662 ( 2.376 -2.133 -0.786) 3.288 1.694 ( 1.958 -1.207 0.922) 2.478 1.715 ( -0.035 6.215 -4.179) 7.489 1.741 ( 0.462 -1.397 -1.851) 2.364 1.847 ( 1.160 1.270 -1.010) 1.995 1.856 ( 1.428 -0.177 -1.475) 2.061 1.904 ( 0.096 -2.463 1.193) 2.738 1.968 ( 0.648 -1.411 -6.535) 6.717 2.166 ( -0.212 5.032 0.671) 5.081 2.186 ( -0.111 3.975 -1.447) 4.232 2.284 ( -2.133 -2.152 0.690) 3.108 2.288 ( -2.313 -2.305 0.253) 3.275 2.391 ( -0.693 -0.109 2.046) 2.163 2.421 ( -1.317 -0.480 -0.641) 1.541 2.497 ( -2.765 1.241 2.931) 4.216 2.530 ( -0.969 -0.928 0.372) 1.392 2.541 ( 0.138 1.391 2.407) 2.783 2.616 ( -0.725 3.748 -5.078) 6.353 2.669 ( -1.017 5.315 0.759) 5.464 2.714 ( -1.120 6.207 -2.599) 6.822 2.776 ( -0.139 0.543 0.834) 1.005 2.808 ( 0.299 0.571 -2.162) 2.256 2.989 ( 1.134 -1.848 4.093) 4.631 2.992 ( -0.067 -0.468 3.165) 3.200 3.059 ( 1.370 -1.117 -0.964) 2.013 3.072 ( 0.509 2.676 -2.864) 3.953 3.109 ( 0.743 4.654 1.771) 5.035 3.126 ( -0.295 3.386 1.248) 3.621 3.157 ( 0.421 3.547 -0.943) 3.694 3.187 ( 1.099 1.498 -4.427) 4.801 3.467 ( 6.050 -1.326 7.307) 9.579 3.601 ( 6.342 -3.821 -6.856) 10.091 4.139 ( -5.260 -8.185 10.914) 14.621 4.322 ( -5.704 -7.160 -8.881) 12.754 10.204 ( 1.246 -0.719 1.064) 1.789 10.223 ( 1.372 -0.833 -0.920) 1.850 10.282 ( 0.162 2.521 0.677) 2.616 10.295 ( 0.251 2.965 -0.575) 3.031 10.318 ( 0.200 -0.731 0.377) 0.847 10.324 ( 0.520 -0.780 -0.338) 0.997 10.383 ( -0.697 1.391 2.903) 3.294 10.441 ( -0.826 1.329 -3.032) 3.412 14.557 ( -0.715 -0.842 0.014) 1.105 14.565 ( -0.896 -0.749 -0.804) 1.418 14.602 ( -0.910 -0.218 0.445) 1.036 14.614 ( -0.777 -0.323 -0.770) 1.140 14.856 ( 0.529 -2.821 1.101) 3.074 14.875 ( 0.502 -2.591 -0.890) 2.785 14.963 ( -0.891 0.344 0.404) 1.037 14.965 ( -0.711 0.068 0.082) 0.719 15.029 ( -0.197 3.215 2.012) 3.798 15.071 ( -0.281 3.088 -2.458) 3.957 15.150 ( -5.256 2.803 2.169) 6.340 15.180 ( -3.674 2.046 -1.012) 4.325 19.363 ( 12.620 -0.991 0.307) 12.662 19.413 ( 19.153 -3.763 -5.681) 20.329 19.662 ( 4.270 -2.520 5.087) 7.104 19.752 ( 4.347 -3.148 -4.542) 7.031 28.561 ( 0.933 -0.076 -0.086) 0.941 28.566 ( 1.327 -0.246 -0.612) 1.482 28.656 ( 0.027 -0.664 0.847) 1.076 28.674 ( -0.180 -0.855 -1.020) 1.343 33.216 ( 1.858 -2.848 3.889) 5.166 33.284 ( 2.156 -2.937 -3.243) 4.878 33.335 ( -0.092 -1.162 2.226) 2.512 33.363 ( 0.061 0.606 -0.979) 1.153 33.401 ( 1.318 3.100 0.608) 3.423 33.413 ( 1.198 3.168 -0.619) 3.443 34.239 ( -17.311 5.350 2.823) 18.338 34.264 ( -13.101 1.999 -0.219) 13.254 ======================= Grid point 135 (47/60) ======================= q-point: ( 0.33 0.12 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 4.754 10.507 6.809) 13.393 0.842 ( 3.585 7.295 1.425) 8.252 0.892 ( 6.844 6.071 5.770) 10.816 1.026 ( 6.389 3.077 -6.991) 9.958 1.059 ( -0.754 3.019 -1.873) 3.632 1.081 ( -1.859 3.362 -4.089) 5.611 1.255 ( -5.062 2.111 1.729) 5.750 1.317 ( -4.144 1.630 -4.498) 6.330 1.517 ( 6.200 -0.989 5.947) 8.648 1.556 ( 2.599 -1.005 2.412) 3.685 1.585 ( -0.150 2.020 1.186) 2.347 1.597 ( 2.973 0.591 0.003) 3.032 1.646 ( 4.808 4.085 3.303) 7.121 1.652 ( 2.322 0.048 0.776) 2.448 1.677 ( -0.248 -0.286 0.891) 0.968 1.732 ( 1.623 3.245 0.018) 3.629 1.753 ( 2.324 -1.159 -0.039) 2.597 1.770 ( 2.468 -1.224 -1.650) 3.211 1.855 ( -0.124 0.507 0.730) 0.897 1.883 ( 0.951 -1.397 -1.479) 2.245 1.910 ( 0.548 -2.914 0.494) 3.006 1.992 ( 1.543 -0.265 -7.908) 8.062 2.170 ( -2.441 -0.791 0.456) 2.606 2.175 ( -0.373 1.255 0.232) 1.329 2.215 ( -3.427 -0.470 0.568) 3.505 2.238 ( -1.525 0.436 -1.582) 2.240 2.355 ( -3.270 3.639 1.414) 5.093 2.368 ( -1.970 3.279 0.008) 3.825 2.477 ( 0.376 0.404 4.305) 4.340 2.515 ( -0.852 -0.267 1.494) 1.741 2.544 ( 0.636 2.774 1.967) 3.460 2.598 ( -1.142 3.741 -2.642) 4.720 2.665 ( 0.526 5.053 -1.228) 5.226 2.694 ( -0.826 4.981 -3.025) 5.886 2.775 ( 0.141 -0.128 0.122) 0.226 2.805 ( -0.648 0.742 -2.584) 2.765 2.995 ( 0.273 -1.275 3.362) 3.606 3.001 ( 0.166 -2.125 3.728) 4.294 3.065 ( 0.033 0.694 -1.541) 1.690 3.075 ( -0.259 0.775 -2.370) 2.506 3.111 ( -0.311 4.404 0.509) 4.444 3.118 ( -0.263 2.533 0.382) 2.575 3.196 ( 2.600 4.272 1.200) 5.143 3.226 ( 1.723 3.204 -1.668) 4.002 3.614 ( 8.384 -2.977 7.586) 11.692 3.759 ( 8.852 -4.535 -7.537) 12.479 3.996 ( -8.472 -6.865 9.670) 14.574 4.167 ( -9.273 -6.049 -8.721) 14.094 10.234 ( 1.568 -0.543 1.266) 2.087 10.254 ( 1.337 -0.681 -0.806) 1.704 10.288 ( 0.386 2.142 0.548) 2.245 10.299 ( 0.107 2.455 -0.619) 2.534 10.319 ( -0.169 0.701 0.466) 0.858 10.328 ( -0.192 0.762 -0.360) 0.864 10.371 ( -0.157 0.448 2.405) 2.451 10.417 ( -1.504 0.181 -2.289) 2.745 14.543 ( -0.614 -1.350 -0.298) 1.513 14.545 ( -0.828 -0.980 -0.573) 1.405 14.587 ( -0.464 -0.170 -0.063) 0.498 14.596 ( -0.839 -0.247 -0.907) 1.260 14.872 ( 1.034 -2.218 0.995) 2.642 14.888 ( 0.742 -2.190 -0.734) 2.426 14.940 ( -1.249 -0.404 0.652) 1.465 14.946 ( -1.083 -0.525 -0.135) 1.212 15.027 ( -0.011 3.441 2.007) 3.983 15.060 ( -1.477 4.672 0.127) 4.901 15.075 ( -1.167 1.820 0.216) 2.172 15.113 ( -2.585 2.356 -2.027) 4.042 19.606 ( 9.561 -2.356 4.161) 10.690 19.685 ( 5.434 -3.239 -0.983) 6.402 19.813 ( 9.898 -5.792 -3.814) 12.086 19.860 ( 5.556 -4.271 -5.174) 8.711 28.582 ( 1.009 -0.351 0.086) 1.072 28.591 ( 0.889 -0.827 -0.942) 1.536 28.658 ( 0.165 -0.725 0.183) 0.766 28.669 ( -0.278 -0.855 -0.936) 1.298 33.263 ( 2.466 -3.623 4.502) 6.283 33.317 ( 0.319 -2.535 0.688) 2.647 33.335 ( 0.415 -1.797 -0.032) 1.845 33.359 ( -0.422 -0.138 -1.003) 1.097 33.453 ( 3.987 5.894 1.168) 7.212 33.486 ( 6.672 3.948 -2.369) 8.107 33.871 ( -16.243 8.788 7.623) 19.980 33.976 ( -14.885 2.446 -3.888) 15.578 ======================= Grid point 136 (48/60) ======================= q-point: (-0.50 0.12 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -2.300 9.344 4.119) 10.467 0.851 ( 2.300 9.344 4.119) 10.467 1.021 ( -4.406 3.546 1.904) 5.967 1.021 ( 4.406 3.546 1.904) 5.967 1.069 ( -1.530 5.174 -2.231) 5.838 1.069 ( 1.530 5.174 -2.231) 5.838 1.230 ( -3.527 2.210 -5.499) 6.896 1.230 ( 3.527 2.210 -5.499) 6.896 1.563 ( -1.355 -0.699 2.421) 2.862 1.563 ( 1.355 -0.699 2.421) 2.862 1.616 ( -1.518 -3.342 -1.968) 4.164 1.616 ( 1.518 -3.342 -1.968) 4.164 1.680 ( -0.801 3.485 2.511) 4.369 1.680 ( 0.801 3.485 2.511) 4.369 1.743 ( -1.230 2.920 0.351) 3.188 1.743 ( 1.230 2.920 0.351) 3.188 1.793 ( -1.406 -1.930 1.126) 2.640 1.793 ( 1.406 -1.930 1.126) 2.640 1.881 ( -1.864 -2.016 -0.188) 2.752 1.881 ( 1.864 -2.016 -0.188) 2.752 1.953 ( -5.327 -1.821 1.870) 5.932 1.953 ( 5.327 -1.821 1.870) 5.932 2.126 ( -2.358 -1.462 -2.906) 4.017 2.126 ( 2.358 -1.462 -2.906) 4.017 2.222 ( -1.316 4.180 -0.332) 4.395 2.222 ( 1.316 4.180 -0.332) 4.395 2.330 ( -1.071 3.261 -0.231) 3.440 2.330 ( 1.071 3.261 -0.231) 3.440 2.494 ( -1.087 0.281 3.415) 3.595 2.494 ( 1.087 0.281 3.415) 3.595 2.569 ( -1.563 3.503 0.171) 3.840 2.569 ( 1.563 3.503 0.171) 3.840 2.679 ( -0.728 4.758 -2.488) 5.418 2.679 ( 0.728 4.758 -2.488) 5.418 2.786 ( -0.945 0.070 -1.700) 1.946 2.786 ( 0.945 0.070 -1.700) 1.946 3.000 ( -0.172 -1.970 3.561) 4.073 3.000 ( 0.172 -1.970 3.561) 4.073 3.068 ( -0.276 0.501 -2.216) 2.289 3.068 ( 0.276 0.501 -2.216) 2.289 3.111 ( -0.292 3.701 0.445) 3.739 3.111 ( 0.292 3.701 0.445) 3.739 3.235 ( -0.901 4.364 0.679) 4.508 3.235 ( 0.901 4.364 0.679) 4.508 3.795 ( -9.010 -5.326 7.963) 13.151 3.795 ( 9.010 -5.326 7.963) 13.151 3.969 ( -9.700 -5.190 -7.877) 13.530 3.969 ( 9.700 -5.190 -7.877) 13.530 10.261 ( -0.794 -0.578 0.761) 1.243 10.261 ( 0.794 -0.578 0.761) 1.243 10.297 ( -0.395 1.518 0.035) 1.569 10.297 ( 0.395 1.518 0.035) 1.569 10.319 ( -0.438 2.288 -0.150) 2.335 10.319 ( 0.438 2.288 -0.150) 2.335 10.385 ( -1.392 -0.390 -0.244) 1.467 10.385 ( 1.392 -0.390 -0.244) 1.467 14.537 ( -0.065 -1.314 -0.347) 1.360 14.537 ( 0.065 -1.314 -0.347) 1.360 14.585 ( -0.226 -0.233 -0.710) 0.781 14.585 ( 0.226 -0.233 -0.710) 0.781 14.892 ( -0.700 -1.648 0.410) 1.837 14.892 ( 0.700 -1.648 0.410) 1.837 14.928 ( -0.442 -1.049 -0.014) 1.139 14.928 ( 0.442 -1.049 -0.014) 1.139 15.033 ( -0.745 3.877 2.053) 4.450 15.033 ( 0.745 3.877 2.053) 4.450 15.079 ( -0.920 2.335 -2.036) 3.232 15.079 ( 0.920 2.335 -2.036) 3.232 19.718 ( -1.739 -2.459 3.320) 4.483 19.718 ( 1.739 -2.459 3.320) 4.483 19.924 ( -0.572 -5.784 -5.700) 8.141 19.924 ( 0.572 -5.784 -5.700) 8.141 28.596 ( -0.325 -0.690 -0.246) 0.801 28.596 ( 0.325 -0.690 -0.246) 0.801 28.663 ( -0.315 -0.835 -0.626) 1.090 28.663 ( 0.315 -0.835 -0.626) 1.090 33.303 ( -1.380 -3.493 3.549) 5.167 33.303 ( 1.380 -3.493 3.549) 5.167 33.348 ( -0.640 -0.883 -1.128) 1.569 33.348 ( 0.640 -0.883 -1.128) 1.569 33.574 ( -6.381 8.638 3.214) 11.210 33.574 ( 6.381 8.638 3.214) 11.210 33.713 ( -8.696 2.909 -2.551) 9.518 33.713 ( 8.696 2.909 -2.551) 9.518 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 3.435 7.435) 8.190 0.758 ( 0.000 -0.135 -2.483) 2.487 0.929 ( 0.000 10.817 3.216) 11.285 0.971 ( 0.000 10.679 -1.062) 10.732 1.082 ( 0.000 4.755 1.585) 5.013 1.155 ( 0.000 1.458 -5.561) 5.749 1.377 ( 0.000 0.373 1.584) 1.627 1.399 ( 0.000 -1.304 -0.612) 1.440 1.447 ( 0.000 0.650 6.081) 6.116 1.513 ( 0.000 -3.281 -1.930) 3.807 1.534 ( 0.000 -0.836 2.200) 2.353 1.570 ( 0.000 -0.416 -1.310) 1.375 1.574 ( 0.000 5.077 5.106) 7.200 1.604 ( 0.000 -1.555 1.852) 2.418 1.630 ( 0.000 -1.723 -1.714) 2.430 1.667 ( 0.000 0.860 -2.228) 2.388 1.778 ( 0.000 6.177 6.062) 8.655 1.827 ( 0.000 -4.432 0.621) 4.476 1.848 ( 0.000 -0.779 -1.805) 1.965 1.874 ( 0.000 3.844 0.994) 3.971 1.898 ( 0.000 1.286 -2.708) 2.998 1.957 ( 0.000 9.462 -11.453) 14.857 2.245 ( 0.000 -2.926 2.052) 3.574 2.286 ( 0.000 -0.668 -1.624) 1.756 2.311 ( 0.000 5.169 0.171) 5.172 2.317 ( 0.000 4.975 -0.467) 4.997 2.367 ( 0.000 0.602 1.093) 1.248 2.394 ( 0.000 -1.251 -2.029) 2.383 2.503 ( 0.000 -1.021 0.308) 1.067 2.533 ( 0.000 -0.566 -2.284) 2.353 2.597 ( 0.000 3.227 3.987) 5.129 2.690 ( 0.000 3.058 -5.596) 6.377 2.770 ( 0.000 1.084 3.995) 4.139 2.775 ( 0.000 0.944 1.917) 2.136 2.818 ( 0.000 1.303 -1.540) 2.018 2.858 ( 0.000 1.964 -3.681) 4.172 2.950 ( 0.000 0.813 2.542) 2.669 2.981 ( 0.000 -0.509 -1.063) 1.179 3.020 ( 0.000 1.517 5.464) 5.671 3.113 ( 0.000 1.598 -4.762) 5.023 3.175 ( 0.000 2.437 4.504) 5.121 3.238 ( 0.000 4.656 -0.408) 4.674 3.238 ( 0.000 5.946 0.021) 5.946 3.260 ( 0.000 3.960 -4.115) 5.711 3.351 ( 0.000 -1.777 4.909) 5.221 3.435 ( 0.000 -5.256 -4.098) 6.665 4.004 ( 0.000 -8.961 12.130) 15.081 4.212 ( 0.000 -8.708 -10.309) 13.494 10.183 ( 0.000 0.069 0.695) 0.698 10.198 ( 0.000 -0.126 -0.909) 0.918 10.276 ( 0.000 -1.925 0.364) 1.959 10.282 ( 0.000 -1.809 -0.212) 1.822 10.338 ( 0.000 2.728 1.373) 3.054 10.363 ( 0.000 2.971 -1.278) 3.234 10.437 ( 0.000 2.910 2.964) 4.154 10.494 ( 0.000 2.405 -3.062) 3.894 14.560 ( 0.000 -0.109 0.005) 0.109 14.564 ( 0.000 -0.254 -0.466) 0.531 14.606 ( 0.000 -0.487 0.292) 0.568 14.614 ( 0.000 -0.499 -0.529) 0.727 14.821 ( 0.000 -0.003 0.279) 0.279 14.833 ( 0.000 -0.677 -0.943) 1.161 14.974 ( 0.000 -0.252 0.738) 0.780 14.977 ( 0.000 -0.409 0.599) 0.725 15.087 ( 0.000 2.470 1.417) 2.848 15.120 ( 0.000 1.731 -2.163) 2.770 15.255 ( 0.000 1.088 0.521) 1.207 15.258 ( 0.000 1.442 0.278) 1.469 19.180 ( 0.000 1.591 2.440) 2.913 19.234 ( 0.000 1.064 -3.351) 3.516 19.555 ( 0.000 -3.693 4.383) 5.732 19.629 ( 0.000 -4.650 -3.507) 5.824 28.554 ( 0.000 0.555 0.366) 0.665 28.561 ( 0.000 0.629 -0.403) 0.747 28.638 ( 0.000 -1.078 0.816) 1.352 28.653 ( 0.000 -1.331 -0.778) 1.542 33.145 ( 0.000 -2.264 2.553) 3.413 33.200 ( 0.000 -3.009 -3.257) 4.434 33.300 ( 0.000 -2.354 3.679) 4.368 33.350 ( 0.000 -2.122 -1.748) 2.749 33.449 ( 0.000 3.084 0.477) 3.121 33.456 ( 0.000 2.858 -0.294) 2.873 34.409 ( 0.000 2.223 4.884) 5.366 34.516 ( 0.000 2.029 -6.635) 6.938 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.17 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 9.849 4.221 6.976) 12.786 0.864 ( 8.779 1.621 0.061) 8.927 0.956 ( 3.052 9.463 0.238) 9.946 0.995 ( 2.385 10.225 -1.477) 10.603 1.105 ( 1.735 4.434 0.763) 4.822 1.158 ( 0.165 2.473 -4.530) 5.164 1.379 ( -0.980 0.938 0.154) 1.365 1.391 ( -0.623 0.266 -1.050) 1.250 1.439 ( -0.237 -0.272 5.571) 5.583 1.499 ( -0.725 -2.103 -0.527) 2.286 1.551 ( 1.852 -0.647 2.270) 3.000 1.586 ( 1.433 -1.579 -1.087) 2.393 1.601 ( 1.501 0.998 2.337) 2.951 1.631 ( 1.603 -1.562 -0.841) 2.391 1.653 ( 3.301 1.520 1.868) 4.086 1.690 ( 2.453 1.534 -0.713) 2.979 1.789 ( 0.880 5.698 5.271) 7.812 1.829 ( -0.193 -2.607 1.490) 3.009 1.844 ( -0.533 -0.882 -0.440) 1.120 1.860 ( -1.047 1.356 -0.224) 1.728 1.885 ( -1.184 2.867 -2.110) 3.752 1.978 ( 1.972 6.418 -11.713) 13.501 2.200 ( -3.133 -3.066 0.357) 4.398 2.210 ( -5.035 -2.494 -0.534) 5.644 2.292 ( -1.211 5.079 0.987) 5.314 2.320 ( -0.997 4.974 -1.753) 5.368 2.399 ( 1.926 0.887 1.812) 2.789 2.425 ( 1.828 0.453 -0.587) 1.973 2.497 ( -0.413 0.017 0.220) 0.468 2.523 ( -0.759 0.113 -1.497) 1.682 2.598 ( 0.512 3.444 3.896) 5.225 2.688 ( -0.314 3.107 -5.237) 6.098 2.752 ( -0.822 1.943 2.718) 3.441 2.779 ( 0.141 1.110 2.349) 2.602 2.819 ( -2.563 2.056 -3.056) 4.487 2.830 ( 0.910 1.316 -2.390) 2.876 2.970 ( 0.791 0.841 3.010) 3.224 2.998 ( -0.272 0.681 2.026) 2.155 3.037 ( 1.800 -0.573 1.221) 2.249 3.111 ( -0.297 0.648 -4.849) 4.902 3.166 ( -0.069 2.106 3.397) 3.997 3.208 ( -1.540 1.947 -0.644) 2.564 3.242 ( 0.781 5.229 0.482) 5.309 3.257 ( 1.114 5.917 -1.120) 6.124 3.440 ( 5.727 -1.050 2.864) 6.489 3.503 ( 6.089 -5.408 -3.861) 9.013 3.960 ( -4.273 -8.414 12.035) 15.293 4.165 ( -4.646 -8.119 -10.090) 13.759 10.197 ( 1.256 -0.020 0.728) 1.452 10.212 ( 1.269 -0.293 -0.819) 1.538 10.289 ( 0.947 -1.849 0.472) 2.131 10.293 ( 1.050 -1.782 -0.068) 2.070 10.336 ( -0.076 2.683 1.243) 2.958 10.359 ( -0.299 2.851 -1.151) 3.089 10.431 ( -0.546 3.104 2.323) 3.915 10.480 ( -1.354 2.376 -2.750) 3.878 14.546 ( -1.122 -0.129 0.224) 1.152 14.554 ( -0.960 -0.248 -0.615) 1.166 14.597 ( -0.752 -0.376 0.433) 0.946 14.607 ( -0.623 -0.400 -0.660) 0.992 14.829 ( 0.820 0.058 0.267) 0.864 14.841 ( 0.739 -0.602 -0.888) 1.302 14.963 ( -1.069 -0.297 0.625) 1.273 14.965 ( -1.136 -0.357 0.562) 1.316 15.084 ( -0.228 2.339 1.486) 2.780 15.117 ( -0.288 1.643 -2.024) 2.623 15.203 ( -3.964 2.138 1.415) 4.721 15.223 ( -3.028 1.870 -0.657) 3.619 19.342 ( 11.917 -1.281 -0.413) 11.992 19.354 ( 11.934 -1.467 -1.658) 12.138 19.598 ( 3.875 -3.695 4.218) 6.816 19.671 ( 3.823 -4.804 -3.591) 7.113 28.561 ( 0.650 0.251 0.223) 0.731 28.567 ( 0.550 0.394 -0.386) 0.779 28.639 ( 0.031 -1.061 0.666) 1.253 28.652 ( -0.147 -1.296 -0.728) 1.494 33.161 ( 1.447 -2.466 2.911) 4.081 33.221 ( 1.857 -3.287 -3.450) 5.114 33.296 ( -0.497 -2.426 3.601) 4.370 33.347 ( -0.392 -2.247 -1.908) 2.974 33.473 ( 2.706 3.837 0.736) 4.753 33.484 ( 2.906 3.682 -0.408) 4.708 34.301 ( -10.062 3.389 3.242) 11.101 34.365 ( -13.402 4.986 -3.600) 14.746 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.33 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 8.222 7.586 6.746) 13.063 0.995 ( 4.335 8.674 4.619) 10.741 1.051 ( 3.430 7.939 -0.059) 8.648 1.100 ( 8.328 4.859 -4.965) 10.845 1.130 ( 0.855 4.292 -1.253) 4.553 1.159 ( 0.179 4.206 -3.617) 5.550 1.312 ( -4.406 3.504 1.515) 5.829 1.363 ( -2.476 2.794 -4.137) 5.572 1.466 ( 2.516 -3.081 2.493) 4.695 1.502 ( 1.039 -3.428 -1.041) 3.730 1.596 ( -1.055 -0.456 0.986) 1.515 1.606 ( -0.308 -1.575 -0.308) 1.634 1.624 ( 3.306 -1.612 2.110) 4.240 1.666 ( 2.942 -1.496 -2.034) 3.877 1.741 ( 4.205 1.624 2.626) 5.217 1.743 ( 1.433 1.122 1.908) 2.637 1.789 ( -1.898 1.649 3.115) 4.003 1.808 ( 0.167 -0.078 0.786) 0.807 1.832 ( -0.886 -2.214 -0.528) 2.442 1.842 ( -0.660 -2.361 -1.530) 2.890 1.893 ( 2.595 5.514 2.517) 6.593 2.014 ( 0.500 3.624 -7.641) 8.471 2.116 ( -3.562 -2.807 0.022) 4.535 2.145 ( -2.410 -1.845 -2.236) 3.770 2.279 ( 0.555 4.471 0.676) 4.556 2.306 ( 0.191 4.522 -2.050) 4.969 2.417 ( -0.495 2.688 1.508) 3.122 2.435 ( -1.141 3.219 -0.163) 3.419 2.490 ( 0.384 1.261 2.163) 2.533 2.520 ( 0.086 0.856 -0.361) 0.933 2.617 ( 1.312 3.778 2.826) 4.897 2.676 ( -0.909 3.317 -3.299) 4.765 2.754 ( 0.776 3.084 -0.184) 3.185 2.772 ( -0.915 2.586 0.482) 2.785 2.784 ( -0.382 1.175 -0.487) 1.328 2.839 ( -0.375 1.713 -3.332) 3.765 2.969 ( -0.524 -0.058 3.061) 3.106 2.980 ( -1.079 -0.688 2.533) 2.838 3.059 ( 0.630 -0.217 -0.155) 0.684 3.094 ( -1.121 0.191 -3.075) 3.278 3.184 ( 1.053 3.114 0.674) 3.356 3.199 ( 0.009 3.012 -0.600) 3.071 3.276 ( 2.240 3.336 1.189) 4.190 3.289 ( 1.734 2.976 -0.233) 3.452 3.554 ( 5.774 -2.459 5.031) 8.043 3.651 ( 7.997 -5.485 -5.161) 10.985 3.845 ( -6.566 -6.878 10.698) 14.313 4.032 ( -8.296 -6.910 -9.193) 14.180 10.225 ( 1.452 -0.266 0.931) 1.745 10.241 ( 1.269 -0.569 -0.617) 1.522 10.304 ( 0.161 -1.674 0.703) 1.822 10.308 ( 0.070 -1.420 0.206) 1.437 10.343 ( 1.165 2.695 0.849) 3.056 10.361 ( 0.693 2.916 -1.043) 3.174 10.416 ( -0.893 3.170 0.941) 3.426 10.443 ( -2.215 2.281 -1.784) 3.645 14.524 ( -0.863 -0.259 0.216) 0.926 14.531 ( -1.097 -0.251 -0.532) 1.244 14.584 ( -0.433 -0.252 0.274) 0.571 14.592 ( -0.743 -0.226 -0.611) 0.988 14.852 ( 1.457 0.138 0.253) 1.486 14.862 ( 1.271 -0.407 -0.667) 1.492 14.934 ( -1.650 -0.240 0.585) 1.768 14.937 ( -1.534 -0.388 0.160) 1.591 15.081 ( 0.018 2.132 1.608) 2.670 15.109 ( -0.698 1.478 -0.818) 1.828 15.137 ( -1.920 2.860 0.813) 3.540 15.164 ( -2.411 2.280 -1.470) 3.629 19.554 ( 8.787 -2.613 2.062) 9.396 19.604 ( 8.359 -4.448 -2.501) 9.794 19.696 ( 5.937 -5.323 1.858) 8.188 19.757 ( 3.927 -5.686 -3.790) 7.881 28.576 ( 0.681 -0.152 0.039) 0.699 28.580 ( 0.544 -0.134 -0.322) 0.646 28.640 ( 0.093 -1.051 0.273) 1.090 28.648 ( -0.239 -1.219 -0.569) 1.366 33.198 ( 2.081 -2.822 3.501) 4.955 33.259 ( 1.034 -3.175 -1.226) 3.557 33.282 ( -0.290 -3.022 1.343) 3.320 33.332 ( -1.061 -2.605 -2.335) 3.656 33.571 ( 7.181 5.634 0.898) 9.172 33.584 ( 7.339 5.466 -0.462) 9.162 34.044 ( -14.610 6.543 1.330) 16.063 34.061 ( -14.929 6.732 -0.479) 16.384 ======================= Grid point 143 (52/60) ======================= q-point: (-0.50 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -1.215 9.808 2.890) 10.297 1.050 ( 1.215 9.808 2.890) 10.297 1.116 ( -2.819 5.537 1.833) 6.478 1.116 ( 2.819 5.537 1.833) 6.478 1.177 ( -2.686 5.677 -0.072) 6.281 1.177 ( 2.686 5.677 -0.072) 6.281 1.297 ( -3.814 4.254 -5.697) 8.068 1.297 ( 3.814 4.254 -5.697) 8.068 1.520 ( -1.782 -3.668 0.136) 4.080 1.520 ( 1.782 -3.668 0.136) 4.080 1.562 ( -1.154 -1.852 -0.271) 2.199 1.562 ( 1.154 -1.852 -0.271) 2.199 1.710 ( -3.256 -3.064 1.467) 4.705 1.710 ( 3.256 -3.064 1.467) 4.705 1.739 ( -2.478 -0.853 0.153) 2.625 1.739 ( 2.478 -0.853 0.153) 2.625 1.796 ( -1.092 -0.987 2.677) 3.055 1.796 ( 1.092 -0.987 2.677) 3.055 1.840 ( -0.617 -0.705 -1.918) 2.135 1.840 ( 0.617 -0.705 -1.918) 2.135 1.963 ( -4.078 4.054 2.765) 6.381 1.963 ( 4.078 4.054 2.765) 6.381 2.104 ( -1.472 -0.274 -4.027) 4.296 2.104 ( 1.472 -0.274 -4.027) 4.296 2.308 ( -1.200 4.145 -0.513) 4.346 2.308 ( 1.200 4.145 -0.513) 4.346 2.405 ( -0.887 4.064 0.019) 4.159 2.405 ( 0.887 4.064 0.019) 4.159 2.510 ( -1.053 1.358 1.657) 2.387 2.510 ( 1.053 1.358 1.657) 2.387 2.650 ( -1.676 3.666 -0.430) 4.054 2.650 ( 1.676 3.666 -0.430) 4.054 2.760 ( -0.422 2.993 1.148) 3.233 2.760 ( 0.422 2.993 1.148) 3.233 2.811 ( -2.170 2.002 -3.301) 4.428 2.811 ( 2.170 2.002 -3.301) 4.428 2.965 ( -0.330 -1.299 2.709) 3.022 2.965 ( 0.330 -1.299 2.709) 3.022 3.073 ( -0.913 0.071 -1.521) 1.775 3.073 ( 0.913 0.071 -1.521) 1.775 3.197 ( -0.296 3.840 -0.314) 3.864 3.197 ( 0.296 3.840 -0.314) 3.864 3.307 ( -0.359 1.899 0.718) 2.062 3.307 ( 0.359 1.899 0.718) 2.062 3.680 ( -6.507 -4.864 7.817) 11.274 3.680 ( 6.507 -4.864 7.817) 11.274 3.851 ( -8.835 -5.842 -6.903) 12.643 3.851 ( 8.835 -5.842 -6.903) 12.643 10.249 ( -0.608 -0.504 0.647) 1.021 10.249 ( 0.608 -0.504 0.647) 1.021 10.302 ( -0.196 -1.146 0.097) 1.167 10.302 ( 0.196 -1.146 0.097) 1.167 10.373 ( -0.567 2.959 -0.255) 3.024 10.373 ( 0.567 2.959 -0.255) 3.024 10.405 ( -0.653 2.333 -0.332) 2.445 10.405 ( 0.653 2.333 -0.332) 2.445 14.517 ( -0.205 -0.334 -0.169) 0.427 14.517 ( 0.205 -0.334 -0.169) 0.427 14.582 ( -0.243 -0.172 -0.200) 0.358 14.582 ( 0.243 -0.172 -0.200) 0.358 14.879 ( -0.465 0.082 0.004) 0.472 14.879 ( 0.465 0.082 0.004) 0.472 14.912 ( -0.320 -0.457 0.097) 0.566 14.912 ( 0.320 -0.457 0.097) 0.566 15.088 ( -0.812 1.983 1.523) 2.629 15.088 ( 0.812 1.983 1.523) 2.629 15.131 ( -0.842 2.363 -1.487) 2.916 15.131 ( 0.842 2.363 -1.487) 2.916 19.660 ( -1.568 -3.017 2.059) 3.975 19.660 ( 1.568 -3.017 2.059) 3.975 19.790 ( -1.547 -7.011 -3.214) 7.866 19.790 ( 1.547 -7.011 -3.214) 7.866 28.585 ( -0.112 -0.340 -0.130) 0.381 28.585 ( 0.112 -0.340 -0.130) 0.381 28.643 ( -0.221 -1.121 -0.227) 1.165 28.643 ( 0.221 -1.121 -0.227) 1.165 33.239 ( -1.871 -2.834 3.628) 4.969 33.239 ( 1.871 -2.834 3.628) 4.969 33.306 ( -1.523 -3.195 -2.878) 4.562 33.306 ( 1.523 -3.195 -2.878) 4.562 33.749 ( -4.470 8.259 0.463) 9.403 33.749 ( 4.470 8.259 0.463) 9.403 33.801 ( -4.708 5.452 0.189) 7.206 33.801 ( 4.708 5.452 0.189) 7.206 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.00 0.38 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.000 1.601 2.496) 2.965 0.740 ( 0.000 -1.098 -1.447) 1.816 1.111 ( 0.000 7.203 5.978) 9.361 1.166 ( 0.000 7.712 2.123) 7.999 1.208 ( 0.000 4.059 -4.175) 5.824 1.216 ( 0.000 7.670 -2.652) 8.116 1.372 ( 0.000 -0.811 0.692) 1.066 1.381 ( 0.000 0.449 -0.474) 0.653 1.424 ( 0.000 -2.224 0.676) 2.324 1.453 ( 0.000 -2.407 -2.221) 3.275 1.505 ( 0.000 -1.433 1.987) 2.450 1.536 ( 0.000 -3.399 -0.869) 3.509 1.585 ( 0.000 -0.050 0.858) 0.860 1.597 ( 0.000 -1.230 -0.781) 1.457 1.633 ( 0.000 0.197 3.027) 3.033 1.675 ( 0.000 -0.044 0.439) 0.441 1.721 ( 0.000 -3.880 -1.325) 4.100 1.762 ( 0.000 -5.577 -6.711) 8.726 1.915 ( 0.000 5.824 2.776) 6.452 1.967 ( 0.000 5.322 -2.604) 5.924 2.018 ( 0.000 8.497 5.184) 9.953 2.111 ( 0.000 3.638 -4.335) 5.660 2.163 ( 0.000 -4.670 2.398) 5.249 2.229 ( 0.000 -4.850 -2.923) 5.663 2.371 ( 0.000 1.452 0.796) 1.656 2.379 ( 0.000 2.607 0.465) 2.648 2.421 ( 0.000 3.144 -0.005) 3.144 2.433 ( 0.000 3.361 -1.106) 3.538 2.498 ( 0.000 0.693 -0.623) 0.932 2.524 ( 0.000 -0.360 -2.862) 2.885 2.652 ( 0.000 2.143 2.626) 3.390 2.728 ( 0.000 0.419 -5.691) 5.706 2.752 ( 0.000 -1.498 0.336) 1.536 2.771 ( 0.000 -2.594 -0.390) 2.623 2.846 ( 0.000 1.295 0.336) 1.337 2.847 ( 0.000 -0.051 -0.384) 0.387 2.986 ( 0.000 1.787 1.309) 2.215 2.991 ( 0.000 0.631 0.434) 0.766 3.061 ( 0.000 2.301 4.797) 5.320 3.135 ( 0.000 0.243 -2.685) 2.696 3.214 ( 0.000 1.476 4.174) 4.427 3.263 ( 0.000 -0.983 2.712) 2.885 3.284 ( 0.000 0.046 -2.104) 2.105 3.292 ( 0.000 -3.103 -1.863) 3.619 3.408 ( 0.000 5.295 -0.920) 5.375 3.409 ( 0.000 4.607 -1.141) 4.746 3.883 ( 0.000 -2.787 9.797) 10.186 4.044 ( 0.000 -8.247 -7.520) 11.161 10.190 ( 0.000 0.643 0.513) 0.823 10.201 ( 0.000 0.396 -0.595) 0.715 10.241 ( 0.000 -1.554 0.251) 1.574 10.248 ( 0.000 -1.548 -0.410) 1.601 10.384 ( 0.000 1.864 1.624) 2.472 10.403 ( 0.000 1.067 0.010) 1.067 10.498 ( 0.000 2.902 0.927) 3.046 10.533 ( 0.000 1.279 -2.394) 2.714 14.562 ( 0.000 0.343 -0.037) 0.345 14.565 ( 0.000 0.336 -0.366) 0.497 14.595 ( 0.000 -0.637 0.255) 0.686 14.601 ( 0.000 -0.756 -0.484) 0.898 14.841 ( 0.000 1.691 -0.258) 1.710 14.842 ( 0.000 1.291 -0.260) 1.317 14.959 ( 0.000 -1.227 0.682) 1.404 14.961 ( 0.000 -1.048 0.476) 1.151 15.127 ( 0.000 1.497 0.252) 1.518 15.143 ( 0.000 0.595 -1.484) 1.599 15.270 ( 0.000 0.467 1.005) 1.108 15.276 ( 0.000 0.396 0.311) 0.503 19.219 ( 0.000 2.210 1.770) 2.831 19.257 ( 0.000 1.016 -2.332) 2.544 19.487 ( 0.000 -2.745 2.868) 3.970 19.535 ( 0.000 -4.450 -2.329) 5.023 28.569 ( 0.000 0.955 0.458) 1.060 28.577 ( 0.000 0.966 -0.389) 1.042 28.615 ( 0.000 -1.215 0.607) 1.358 28.626 ( 0.000 -1.388 -0.528) 1.485 33.113 ( 0.000 -0.865 1.063) 1.370 33.146 ( 0.000 -2.323 -2.386) 3.330 33.258 ( 0.000 -1.517 2.579) 2.992 33.293 ( 0.000 -3.001 -1.184) 3.226 33.502 ( 0.000 2.020 0.352) 2.050 33.505 ( 0.000 1.837 0.017) 1.837 34.468 ( 0.000 3.255 3.469) 4.757 34.540 ( 0.000 0.221 -4.162) 4.168 ======================= Grid point 148 (54/60) ======================= q-point: ( 0.17 0.38 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 11.252 1.984 2.599) 11.717 0.865 ( 10.909 -0.440 -0.872) 10.952 1.132 ( 2.192 7.343 4.205) 8.741 1.186 ( 1.547 8.089 0.798) 8.275 1.207 ( 0.625 4.698 -2.151) 5.205 1.237 ( 1.155 5.954 -2.264) 6.473 1.374 ( 0.181 -0.491 0.213) 0.565 1.396 ( 0.991 0.300 -2.306) 2.527 1.421 ( 0.021 -1.625 2.050) 2.616 1.462 ( 0.231 -1.121 -1.925) 2.239 1.519 ( 1.540 -1.809 1.431) 2.773 1.548 ( 1.141 -3.069 -0.910) 3.399 1.581 ( -0.182 -1.723 0.340) 1.765 1.594 ( 0.205 -1.018 -0.314) 1.085 1.662 ( 2.168 -2.827 3.745) 5.169 1.720 ( 2.598 -1.224 2.017) 3.510 1.742 ( 2.733 -0.811 -2.735) 3.951 1.772 ( 1.004 -3.650 -5.481) 6.662 1.891 ( -2.889 4.357 2.200) 5.672 1.929 ( -4.268 4.690 -0.873) 6.401 2.020 ( 0.467 7.776 4.313) 8.904 2.094 ( -1.374 0.717 -2.376) 2.837 2.142 ( -3.641 -3.344 -1.561) 5.184 2.150 ( -1.976 -0.850 -2.372) 3.202 2.381 ( -0.383 3.561 0.944) 3.704 2.403 ( -0.341 2.680 -1.184) 2.949 2.427 ( 0.939 1.859 0.690) 2.195 2.438 ( 2.164 0.900 0.367) 2.372 2.518 ( 1.663 2.163 -0.816) 2.848 2.537 ( 1.083 1.403 -2.357) 2.949 2.655 ( 0.407 2.005 1.984) 2.850 2.720 ( -0.604 0.021 -4.660) 4.699 2.747 ( -0.211 -1.677 -0.594) 1.792 2.769 ( -0.177 -3.344 -1.417) 3.636 2.841 ( -0.340 1.848 0.781) 2.035 2.855 ( 0.563 1.381 -0.234) 1.509 2.994 ( 0.256 0.649 2.316) 2.419 3.011 ( 0.661 -0.130 0.438) 0.803 3.048 ( -0.648 1.821 3.733) 4.203 3.115 ( -1.549 -0.382 -2.766) 3.194 3.200 ( -0.559 1.827 3.385) 3.887 3.231 ( -0.794 1.245 0.725) 1.645 3.304 ( 0.571 -0.666 0.656) 1.095 3.320 ( 0.647 -1.666 -1.213) 2.159 3.450 ( 3.829 2.848 -0.674) 4.820 3.456 ( 4.766 2.242 -1.423) 5.456 3.853 ( -2.949 -1.972 9.569) 10.205 4.010 ( -3.363 -7.463 -7.419) 11.048 10.202 ( 0.982 0.459 0.460) 1.178 10.211 ( 0.888 0.133 -0.447) 1.003 10.254 ( 1.071 -1.470 0.303) 1.844 10.258 ( 0.982 -1.543 -0.179) 1.838 10.383 ( 0.020 1.916 1.366) 2.353 10.400 ( -0.099 1.225 -0.237) 1.251 10.492 ( -0.603 2.748 0.704) 2.900 10.521 ( -1.215 1.416 -2.031) 2.758 14.552 ( -0.916 0.591 0.157) 1.102 14.557 ( -0.752 0.529 -0.451) 1.024 14.586 ( -0.675 -0.659 0.401) 1.025 14.596 ( -0.531 -0.788 -0.590) 1.118 14.848 ( 0.684 1.427 -0.114) 1.587 14.850 ( 0.761 1.378 -0.338) 1.610 14.950 ( -0.855 -0.967 0.628) 1.436 14.952 ( -0.826 -0.862 0.376) 1.251 15.121 ( -0.493 1.347 0.402) 1.490 15.138 ( -0.419 0.492 -1.417) 1.558 15.233 ( -3.021 1.024 1.271) 3.434 15.247 ( -2.571 0.537 -0.188) 2.633 19.328 ( 9.470 0.167 0.570) 9.488 19.346 ( 7.929 0.024 -1.354) 8.044 19.531 ( 3.928 -2.594 2.651) 5.402 19.577 ( 3.695 -4.332 -2.247) 6.121 28.572 ( 0.295 0.827 0.409) 0.969 28.580 ( 0.226 0.839 -0.370) 0.944 28.616 ( 0.073 -1.185 0.509) 1.292 28.625 ( -0.062 -1.331 -0.476) 1.415 33.125 ( 1.161 -0.981 1.258) 1.973 33.161 ( 1.403 -2.588 -2.524) 3.878 33.254 ( -0.530 -1.470 2.489) 2.939 33.289 ( -0.478 -2.979 -1.312) 3.290 33.539 ( 3.894 2.551 0.584) 4.692 33.545 ( 4.125 2.269 -0.075) 4.708 34.376 ( -8.711 3.690 2.818) 9.871 34.431 ( -10.078 1.631 -3.098) 10.669 ======================= Grid point 149 (55/60) ======================= q-point: ( 0.33 0.38 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 12.171 3.489 3.374) 13.103 1.098 ( 9.896 2.384 1.883) 10.351 1.197 ( 3.688 6.658 0.386) 7.621 1.219 ( 1.641 5.521 -2.714) 6.367 1.233 ( 2.095 5.725 1.231) 6.220 1.253 ( 1.072 6.063 -1.947) 6.458 1.368 ( -1.397 1.060 0.011) 1.753 1.408 ( -0.053 0.663 -4.221) 4.273 1.423 ( 0.419 -0.242 2.428) 2.476 1.459 ( 0.046 -0.107 -1.261) 1.266 1.560 ( 1.385 -2.373 0.164) 2.752 1.572 ( -0.512 -1.312 -0.923) 1.684 1.586 ( 1.459 -2.978 1.096) 3.493 1.604 ( 0.974 -4.158 -0.472) 4.296 1.690 ( -0.177 -5.304 2.518) 5.874 1.723 ( -2.734 -4.644 -0.514) 5.413 1.774 ( -2.102 -0.151 1.288) 2.470 1.803 ( -1.705 0.932 -1.115) 2.240 1.808 ( -1.597 -0.446 1.849) 2.484 1.843 ( -0.455 1.449 -1.819) 2.370 2.036 ( 1.199 4.041 2.462) 4.881 2.079 ( -0.080 0.665 1.028) 1.227 2.095 ( 1.060 3.513 -2.816) 4.625 2.156 ( 0.183 2.370 -5.157) 5.679 2.365 ( -0.081 4.266 0.886) 4.358 2.389 ( -0.425 3.649 -1.588) 4.002 2.461 ( 1.591 1.347 1.413) 2.518 2.476 ( 1.047 0.926 0.323) 1.434 2.543 ( 0.294 3.634 -0.442) 3.673 2.550 ( 0.088 2.687 -0.927) 2.843 2.669 ( 0.957 1.052 0.566) 1.531 2.706 ( -0.853 -0.336 -3.739) 3.850 2.756 ( 1.229 -2.669 -0.381) 2.963 2.778 ( 1.564 -2.050 -2.509) 3.598 2.830 ( -0.984 2.781 1.771) 3.441 2.857 ( -0.533 0.983 -0.987) 1.492 2.980 ( -1.180 0.697 3.285) 3.560 2.997 ( -1.325 1.952 1.734) 2.928 3.055 ( 0.700 -0.346 0.596) 0.982 3.088 ( -1.038 -0.889 -2.382) 2.746 3.208 ( 1.159 0.787 2.689) 3.032 3.229 ( 0.366 0.822 0.741) 1.166 3.302 ( -0.571 -1.323 0.788) 1.642 3.314 ( -0.865 -1.478 -0.639) 1.828 3.541 ( 5.029 1.532 1.796) 5.556 3.585 ( 7.416 -0.775 -2.707) 7.932 3.771 ( -4.857 -0.402 8.091) 9.446 3.909 ( -6.584 -5.545 -6.600) 10.847 10.224 ( 1.154 0.114 0.562) 1.289 10.233 ( 1.100 -0.243 -0.329) 1.174 10.271 ( 0.308 -1.392 0.608) 1.550 10.275 ( 0.356 -1.515 0.087) 1.559 10.394 ( 1.257 2.138 0.767) 2.596 10.408 ( 1.019 1.628 -0.727) 2.053 10.473 ( -1.310 2.320 0.184) 2.670 10.486 ( -2.112 1.685 -1.143) 2.934 14.532 ( -0.793 0.960 0.268) 1.274 14.538 ( -0.954 0.921 -0.374) 1.377 14.575 ( -0.368 -0.721 0.369) 0.889 14.583 ( -0.636 -0.786 -0.507) 1.131 14.867 ( 1.199 1.072 0.020) 1.608 14.870 ( 1.178 1.098 -0.284) 1.635 14.928 ( -1.245 -0.389 0.428) 1.373 14.930 ( -1.288 -0.391 0.199) 1.360 15.114 ( -0.055 1.252 0.705) 1.438 15.131 ( -0.223 0.660 -1.021) 1.236 15.174 ( -2.324 1.128 1.039) 2.785 15.192 ( -2.451 0.548 -0.772) 2.627 19.514 ( 7.791 -1.270 0.592) 7.916 19.533 ( 8.672 -2.464 -1.357) 9.117 19.614 ( 3.589 -2.773 2.078) 4.989 19.654 ( 3.096 -4.376 -2.113) 5.762 28.580 ( 0.394 0.562 0.239) 0.727 28.585 ( 0.201 0.579 -0.260) 0.666 28.618 ( 0.111 -1.126 0.262) 1.161 28.623 ( -0.128 -1.208 -0.318) 1.256 33.157 ( 1.888 -1.170 1.651) 2.767 33.197 ( 1.898 -2.879 -2.432) 4.219 33.235 ( -1.356 -1.494 2.134) 2.937 33.271 ( -1.319 -3.013 -1.710) 3.707 33.665 ( 8.681 3.634 0.901) 9.454 33.675 ( 8.840 3.305 -0.187) 9.439 34.147 ( -13.102 4.330 1.683) 13.902 34.176 ( -14.222 3.699 -1.316) 14.754 ======================= Grid point 150 (56/60) ======================= q-point: (-0.50 0.38 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -2.581 5.366 1.995) 6.280 1.212 ( 2.581 5.366 1.995) 6.280 1.227 ( -1.382 6.405 1.347) 6.689 1.227 ( 1.382 6.405 1.347) 6.689 1.292 ( -5.147 5.435 0.877) 7.536 1.292 ( 5.147 5.435 0.877) 7.536 1.369 ( -4.354 1.959 -4.523) 6.577 1.369 ( 4.354 1.959 -4.523) 6.577 1.463 ( -1.740 -0.783 -0.790) 2.066 1.463 ( 1.740 -0.783 -0.790) 2.066 1.531 ( -0.592 -1.098 -0.165) 1.258 1.531 ( 0.592 -1.098 -0.165) 1.258 1.629 ( -1.576 -4.266 0.677) 4.598 1.629 ( 1.576 -4.266 0.677) 4.598 1.657 ( -1.664 -6.460 0.109) 6.672 1.657 ( 1.664 -6.460 0.109) 6.672 1.764 ( -1.204 -0.820 0.884) 1.704 1.764 ( 1.204 -0.820 0.884) 1.704 1.825 ( -1.480 -2.218 0.715) 2.761 1.825 ( 1.480 -2.218 0.715) 2.761 2.074 ( -1.675 5.596 1.612) 6.060 2.074 ( 1.675 5.596 1.612) 6.060 2.134 ( -2.296 2.768 -4.605) 5.843 2.134 ( 2.296 2.768 -4.605) 5.843 2.381 ( -0.935 3.541 -0.151) 3.666 2.381 ( 0.935 3.541 -0.151) 3.666 2.478 ( -0.540 2.277 0.495) 2.392 2.478 ( 0.540 2.277 0.495) 2.392 2.546 ( -0.433 2.724 0.086) 2.760 2.546 ( 0.433 2.724 0.086) 2.760 2.688 ( -0.893 -0.352 -2.297) 2.490 2.688 ( 0.893 -0.352 -2.297) 2.490 2.795 ( -2.267 0.472 1.140) 2.581 2.795 ( 2.267 0.472 1.140) 2.581 2.826 ( -2.455 -0.614 -1.827) 3.121 2.826 ( 2.455 -0.614 -1.827) 3.121 2.973 ( -0.686 2.394 2.581) 3.587 2.973 ( 0.686 2.394 2.581) 3.587 3.070 ( -0.834 -0.704 -1.080) 1.535 3.070 ( 0.834 -0.704 -1.080) 1.535 3.231 ( -0.653 0.104 1.527) 1.664 3.231 ( 0.653 0.104 1.527) 1.664 3.297 ( -0.475 -2.405 0.131) 2.455 3.297 ( 0.475 -2.405 0.131) 2.455 3.647 ( -4.894 1.406 4.752) 6.965 3.647 ( 4.894 1.406 4.752) 6.965 3.760 ( -7.388 -3.445 -4.251) 9.193 3.760 ( 7.388 -3.445 -4.251) 9.193 10.243 ( -0.421 -0.059 0.463) 0.628 10.243 ( 0.421 -0.059 0.463) 0.628 10.272 ( -0.290 -1.522 0.117) 1.554 10.272 ( 0.290 -1.522 0.117) 1.554 10.428 ( -0.901 2.369 -0.184) 2.541 10.428 ( 0.901 2.369 -0.184) 2.541 10.448 ( -0.468 1.581 -0.367) 1.689 10.448 ( 0.468 1.581 -0.367) 1.689 14.526 ( -0.188 1.084 -0.023) 1.100 14.526 ( 0.188 1.084 -0.023) 1.100 14.573 ( -0.247 -0.750 -0.056) 0.792 14.573 ( 0.247 -0.750 -0.056) 0.792 14.889 ( -0.187 0.791 -0.015) 0.813 14.889 ( 0.187 0.791 -0.015) 0.813 14.909 ( -0.132 -0.027 0.148) 0.200 14.909 ( 0.132 -0.027 0.148) 0.200 15.121 ( -0.731 1.461 0.650) 1.758 15.121 ( 0.732 1.461 0.650) 1.758 15.158 ( -0.778 0.279 -0.710) 1.090 15.158 ( 0.778 0.279 -0.710) 1.090 19.613 ( -1.351 -1.497 0.878) 2.199 19.613 ( 1.351 -1.497 0.878) 2.199 19.671 ( -1.763 -4.710 -1.329) 5.201 19.671 ( 1.763 -4.710 -1.329) 5.201 28.586 ( -0.134 0.436 -0.022) 0.456 28.586 ( 0.134 0.436 -0.022) 0.456 28.620 ( -0.147 -1.118 -0.053) 1.129 28.620 ( 0.147 -1.118 -0.053) 1.129 33.197 ( -1.912 -1.253 1.945) 3.002 33.197 ( 1.912 -1.253 1.945) 3.002 33.239 ( -1.816 -3.131 -2.169) 4.220 33.239 ( 1.816 -3.131 -2.169) 4.220 33.879 ( -8.709 4.728 0.804) 9.942 33.879 ( 8.709 4.728 0.804) 9.942 33.899 ( -9.053 3.780 -0.115) 9.811 33.899 ( 9.053 3.780 -0.115) 9.811 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.00 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 -0.704 -0.331) 0.778 0.723 ( 0.000 0.704 -0.331) 0.778 1.212 ( 0.000 -2.418 5.222) 5.755 1.212 ( 0.000 2.418 5.222) 5.755 1.286 ( 0.000 -1.808 -2.790) 3.325 1.286 ( 0.000 1.808 -2.790) 3.325 1.385 ( 0.000 -0.418 -1.675) 1.726 1.385 ( 0.000 0.418 -1.675) 1.726 1.443 ( 0.000 -3.365 -0.940) 3.494 1.443 ( 0.000 3.365 -0.940) 3.494 1.454 ( 0.000 -1.770 0.429) 1.821 1.454 ( 0.000 1.770 0.429) 1.821 1.594 ( 0.000 -1.136 1.768) 2.101 1.594 ( 0.000 1.136 1.768) 2.101 1.626 ( 0.000 -3.583 -0.066) 3.584 1.626 ( 0.000 3.583 -0.066) 3.584 1.705 ( 0.000 -0.675 -4.621) 4.670 1.705 ( 0.000 0.675 -4.621) 4.670 2.029 ( 0.000 -4.619 1.199) 4.772 2.029 ( 0.000 4.619 1.199) 4.772 2.110 ( 0.000 -5.344 -0.591) 5.377 2.110 ( 0.000 5.344 -0.591) 5.377 2.124 ( 0.000 -2.318 0.423) 2.356 2.124 ( 0.000 2.318 0.423) 2.356 2.412 ( 0.000 -0.717 1.722) 1.866 2.412 ( 0.000 0.717 1.722) 1.866 2.454 ( 0.000 -0.458 -1.469) 1.539 2.454 ( 0.000 0.458 -1.469) 1.539 2.518 ( 0.000 -0.503 -1.797) 1.866 2.518 ( 0.000 0.503 -1.797) 1.866 2.691 ( 0.000 -2.622 -0.969) 2.795 2.691 ( 0.000 2.622 -0.969) 2.795 2.737 ( 0.000 -0.088 -2.936) 2.937 2.737 ( 0.000 0.088 -2.936) 2.937 2.859 ( 0.000 -0.178 1.607) 1.617 2.859 ( 0.000 0.178 1.607) 1.617 3.002 ( 0.000 -0.273 2.105) 2.123 3.002 ( 0.000 0.273 2.105) 2.123 3.106 ( 0.000 -2.513 0.024) 2.513 3.106 ( 0.000 2.513 0.024) 2.513 3.242 ( 0.000 -1.658 1.180) 2.036 3.242 ( 0.000 1.658 1.180) 2.036 3.268 ( 0.000 -1.040 0.898) 1.374 3.268 ( 0.000 1.040 0.898) 1.374 3.471 ( 0.000 -0.106 -0.963) 0.969 3.471 ( 0.000 0.106 -0.963) 0.969 3.905 ( 0.000 -4.883 0.517) 4.910 3.905 ( 0.000 4.883 0.517) 4.910 10.205 ( 0.000 -0.554 0.342) 0.651 10.205 ( 0.000 0.554 0.342) 0.651 10.225 ( 0.000 -0.457 -0.473) 0.658 10.225 ( 0.000 0.457 -0.473) 0.658 10.408 ( 0.000 -0.504 1.169) 1.273 10.408 ( 0.000 0.504 1.169) 1.273 10.538 ( 0.000 -0.907 -1.073) 1.406 10.538 ( 0.000 0.907 -1.073) 1.406 14.570 ( 0.000 -0.178 -0.144) 0.229 14.570 ( 0.000 0.178 -0.144) 0.229 14.588 ( 0.000 -0.304 -0.160) 0.343 14.588 ( 0.000 0.304 -0.160) 0.343 14.863 ( 0.000 -0.129 0.042) 0.135 14.863 ( 0.000 0.129 0.042) 0.135 14.943 ( 0.000 -0.157 0.239) 0.286 14.943 ( 0.000 0.157 0.239) 0.286 15.145 ( 0.000 -0.379 -0.679) 0.778 15.145 ( 0.000 0.379 -0.679) 0.778 15.276 ( 0.000 -0.235 0.757) 0.792 15.276 ( 0.000 0.235 0.757) 0.792 19.257 ( 0.000 -1.231 0.080) 1.233 19.257 ( 0.000 1.231 0.080) 1.233 19.471 ( 0.000 -1.495 -0.090) 1.497 19.471 ( 0.000 1.495 -0.090) 1.497 28.590 ( 0.000 -0.971 0.413) 1.055 28.590 ( 0.000 0.971 0.413) 1.055 28.600 ( 0.000 -1.025 -0.310) 1.071 28.600 ( 0.000 1.025 -0.310) 1.071 33.114 ( 0.000 -0.891 -0.794) 1.194 33.114 ( 0.000 0.891 -0.794) 1.194 33.251 ( 0.000 -0.947 0.634) 1.140 33.251 ( 0.000 0.947 0.634) 1.140 33.523 ( 0.000 -0.071 0.232) 0.243 33.523 ( 0.000 0.071 0.232) 0.243 34.522 ( 0.000 -1.962 -0.186) 1.971 34.522 ( 0.000 1.962 -0.186) 1.971 ======================= Grid point 156 (58/60) ======================= q-point: ( 0.17 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 11.585 -0.651 -0.017) 11.603 0.855 ( 11.585 0.651 -0.017) 11.603 1.233 ( 2.008 -2.403 4.614) 5.576 1.233 ( 2.008 2.403 4.614) 5.576 1.294 ( 0.728 -2.132 -2.411) 3.300 1.294 ( 0.728 2.132 -2.411) 3.300 1.393 ( 0.655 -0.825 -2.232) 2.468 1.393 ( 0.655 0.825 -2.232) 2.468 1.453 ( 0.213 -3.311 0.415) 3.344 1.453 ( 0.213 3.311 0.415) 3.344 1.463 ( 1.552 -1.259 -0.960) 2.217 1.463 ( 1.552 1.259 -0.960) 2.217 1.585 ( -0.583 -1.905 1.766) 2.662 1.585 ( -0.583 1.905 1.766) 2.662 1.633 ( 0.635 -3.730 -1.538) 4.085 1.633 ( 0.635 3.730 -1.538) 4.085 1.753 ( 3.670 -0.392 -1.616) 4.029 1.753 ( 3.670 0.392 -1.616) 4.029 1.994 ( -6.298 -3.973 2.030) 7.718 1.994 ( -6.298 3.973 2.030) 7.718 2.048 ( -1.504 -3.996 -1.609) 4.563 2.048 ( -1.504 3.996 -1.609) 4.563 2.139 ( 1.189 -2.041 -0.451) 2.405 2.139 ( 1.189 2.041 -0.451) 2.405 2.434 ( -0.276 -1.339 -0.087) 1.370 2.434 ( -0.276 1.339 -0.087) 1.370 2.444 ( 1.441 -0.724 0.525) 1.696 2.444 ( 1.441 0.724 0.525) 1.696 2.557 ( 2.869 -0.600 -1.838) 3.459 2.557 ( 2.869 0.600 -1.838) 3.459 2.689 ( -0.220 -2.368 -0.508) 2.432 2.689 ( -0.220 2.368 -0.508) 2.432 2.722 ( -1.214 -0.402 -3.260) 3.502 2.722 ( -1.214 0.402 -3.260) 3.502 2.870 ( 0.718 -0.376 1.460) 1.670 2.870 ( 0.718 0.376 1.460) 1.670 3.002 ( -0.109 -0.402 2.111) 2.152 3.002 ( -0.109 0.402 2.111) 2.152 3.087 ( -1.448 -2.037 -0.097) 2.501 3.087 ( -1.448 2.037 -0.097) 2.501 3.251 ( 0.642 -2.870 1.362) 3.241 3.251 ( 0.642 2.870 1.362) 3.241 3.269 ( -0.210 -2.254 1.024) 2.485 3.269 ( -0.210 2.254 1.024) 2.485 3.495 ( 2.611 -0.189 -0.852) 2.753 3.495 ( 2.611 0.189 -0.852) 2.753 3.883 ( -2.246 -4.730 0.321) 5.246 3.883 ( -2.246 4.730 0.321) 5.246 10.212 ( 0.634 -0.305 0.158) 0.721 10.212 ( 0.634 0.305 0.158) 0.721 10.239 ( 1.153 -0.189 -0.116) 1.174 10.239 ( 1.153 0.189 -0.116) 1.174 10.408 ( 0.092 -0.475 0.834) 0.964 10.408 ( 0.092 0.475 0.834) 0.964 10.528 ( -0.933 -0.732 -0.906) 1.493 10.528 ( -0.933 0.732 -0.906) 1.493 14.565 ( -0.456 -0.403 0.002) 0.609 14.565 ( -0.456 0.403 0.002) 0.609 14.580 ( -0.785 -0.528 -0.235) 0.975 14.580 ( -0.785 0.528 -0.235) 0.975 14.869 ( 0.570 -0.174 0.068) 0.600 14.869 ( 0.570 0.174 0.068) 0.600 14.938 ( -0.556 -0.163 0.197) 0.612 14.938 ( -0.556 0.163 0.197) 0.612 15.138 ( -0.545 -0.437 -0.582) 0.909 15.138 ( -0.545 0.437 -0.582) 0.909 15.247 ( -2.592 -0.415 0.616) 2.696 15.247 ( -2.592 0.415 0.616) 2.696 19.341 ( 7.428 -0.703 -0.018) 7.461 19.341 ( 7.428 0.703 -0.018) 7.461 19.516 ( 3.966 -1.360 -0.072) 4.193 19.516 ( 3.966 1.360 -0.072) 4.193 28.591 ( 0.143 -0.902 0.344) 0.976 28.591 ( 0.143 0.902 0.344) 0.976 28.601 ( 0.055 -0.933 -0.266) 0.972 28.601 ( 0.055 0.933 -0.266) 0.972 33.125 ( 1.114 -0.969 -0.765) 1.663 33.125 ( 1.114 0.969 -0.765) 1.663 33.248 ( -0.466 -0.960 0.522) 1.188 33.248 ( -0.466 0.960 0.522) 1.188 33.567 ( 4.460 -0.160 0.294) 4.473 33.567 ( 4.460 0.160 0.294) 4.473 34.431 ( -8.662 -1.597 -0.072) 8.808 34.431 ( -8.662 1.597 -0.072) 8.808 ======================= Grid point 158 (59/60) ======================= q-point: ( 0.33 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 12.712 -0.536 0.820) 12.750 1.116 ( 12.712 0.536 0.820) 12.750 1.284 ( 2.840 -1.970 3.151) 4.677 1.284 ( 2.840 1.970 3.151) 4.677 1.307 ( 0.423 -2.164 -1.440) 2.634 1.307 ( 0.423 2.164 -1.440) 2.634 1.404 ( 0.167 -0.896 -2.985) 3.121 1.404 ( 0.167 0.896 -2.985) 3.121 1.455 ( 0.461 -1.434 0.174) 1.516 1.455 ( 0.461 1.434 0.174) 1.516 1.505 ( 1.907 -1.602 -1.022) 2.692 1.505 ( 1.907 1.602 -1.022) 2.692 1.572 ( -0.743 -1.275 1.128) 1.857 1.572 ( -0.743 1.275 1.128) 1.857 1.639 ( -1.010 -2.003 -1.080) 2.490 1.639 ( -1.010 2.003 -1.080) 2.490 1.786 ( -2.043 -1.343 2.937) 3.822 1.786 ( -2.043 1.343 2.937) 3.822 1.839 ( -5.594 -1.749 -1.536) 6.059 1.839 ( -5.594 1.749 -1.536) 6.059 2.078 ( 3.690 -1.009 -1.075) 3.973 2.078 ( 3.690 1.009 -1.075) 3.973 2.164 ( 0.902 -1.598 -1.371) 2.291 2.164 ( 0.902 1.598 -1.371) 2.291 2.434 ( 0.782 -1.207 -0.134) 1.444 2.434 ( 0.782 1.207 -0.134) 1.444 2.469 ( 0.329 -1.176 0.827) 1.475 2.469 ( 0.329 1.176 0.827) 1.475 2.604 ( 1.459 -1.208 -1.815) 2.624 2.604 ( 1.459 1.208 -1.815) 2.624 2.668 ( -1.979 -2.214 -1.166) 3.190 2.668 ( -1.979 2.214 -1.166) 3.190 2.729 ( 2.708 -1.558 -1.852) 3.632 2.729 ( 2.708 1.558 -1.852) 3.632 2.867 ( -1.579 -0.600 1.038) 1.983 2.867 ( -1.579 0.600 1.038) 1.983 3.005 ( 0.820 -1.354 1.491) 2.175 3.005 ( 0.820 1.354 1.491) 2.175 3.061 ( -1.143 -1.425 0.330) 1.856 3.061 ( -1.143 1.425 0.330) 1.856 3.252 ( -0.589 -2.544 1.558) 3.041 3.252 ( -0.589 2.544 1.558) 3.041 3.259 ( -0.675 -1.517 0.744) 1.820 3.259 ( -0.675 1.517 0.744) 1.820 3.578 ( 5.417 -1.091 -0.355) 5.537 3.578 ( 5.417 1.092 -0.355) 5.537 3.812 ( -4.760 -3.999 0.055) 6.217 3.812 ( -4.760 3.999 0.055) 6.217 10.229 ( 1.018 -0.263 0.105) 1.057 10.229 ( 1.018 0.263 0.105) 1.057 10.257 ( 0.326 -0.152 0.301) 0.470 10.257 ( 0.326 0.152 0.301) 0.470 10.420 ( 1.334 -0.417 0.150) 1.406 10.420 ( 1.334 0.417 0.150) 1.406 10.500 ( -1.811 -0.339 -0.568) 1.928 10.500 ( -1.811 0.339 -0.568) 1.928 14.555 ( -0.422 -0.972 0.212) 1.081 14.555 ( -0.422 0.972 0.212) 1.081 14.562 ( -0.783 -1.058 -0.308) 1.352 14.562 ( -0.783 1.058 -0.308) 1.352 14.884 ( 0.879 -0.190 0.100) 0.905 14.884 ( 0.879 0.190 0.100) 0.905 14.923 ( -0.875 -0.121 0.131) 0.893 14.923 ( -0.875 0.121 0.131) 0.893 15.132 ( 0.131 -0.540 -0.356) 0.660 15.132 ( 0.131 0.540 -0.356) 0.660 15.190 ( -2.692 -0.578 0.282) 2.768 15.190 ( -2.692 0.578 0.282) 2.768 19.506 ( 7.665 -0.429 -0.139) 7.678 19.506 ( 7.665 0.429 -0.139) 7.678 19.597 ( 3.125 -1.126 -0.074) 3.322 19.597 ( 3.125 1.126 -0.074) 3.322 28.595 ( 0.235 -0.766 0.180) 0.821 28.595 ( 0.235 0.766 0.180) 0.821 28.602 ( -0.018 -0.766 -0.153) 0.781 28.602 ( -0.018 0.766 -0.153) 0.781 33.156 ( 1.834 -1.068 -0.587) 2.202 33.156 ( 1.834 1.068 -0.587) 2.202 33.229 ( -1.378 -1.008 0.195) 1.719 33.229 ( -1.378 1.008 0.195) 1.719 33.705 ( 9.299 -0.304 0.380) 9.312 33.705 ( 9.299 0.304 0.380) 9.312 34.202 ( -13.215 -0.919 0.157) 13.248 34.202 ( -13.215 0.919 0.157) 13.248 ======================= Grid point 160 (60/60) ======================= q-point: (-0.50 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -3.064 -1.823 2.391) 4.293 1.284 ( 2.948 -1.774 2.391) 4.190 1.284 ( -2.948 1.774 2.391) 4.190 1.284 ( 3.064 1.823 2.391) 4.293 1.371 ( -3.771 -2.123 -2.599) 5.048 1.371 ( -1.467 -1.222 -2.599) 3.225 1.371 ( 1.467 1.222 -2.599) 3.225 1.371 ( 3.771 2.123 -2.599) 5.048 1.499 ( -2.684 -3.040 0.003) 4.055 1.499 ( -0.308 -2.732 0.003) 2.749 1.499 ( 0.308 2.732 0.003) 2.749 1.499 ( 2.684 3.040 0.003) 4.055 1.572 ( -2.019 -1.049 -0.158) 2.281 1.572 ( -0.564 -0.402 -0.158) 0.710 1.572 ( 0.564 0.402 -0.158) 0.710 1.572 ( 2.019 1.049 -0.158) 2.281 1.773 ( -1.983 -1.936 0.572) 2.830 1.773 ( 0.644 -1.693 0.572) 1.900 1.773 ( -0.644 1.693 0.572) 1.900 1.773 ( 1.983 1.936 0.572) 2.830 2.152 ( -2.266 -1.673 -1.446) 3.166 2.152 ( 0.042 -1.230 -1.446) 1.899 2.152 ( -0.042 1.230 -1.446) 1.899 2.152 ( 2.266 1.673 -1.446) 3.166 2.457 ( -0.531 -3.574 0.396) 3.634 2.457 ( 0.155 -3.564 0.396) 3.590 2.457 ( -0.155 3.565 0.396) 3.590 2.457 ( 0.531 3.574 0.396) 3.634 2.630 ( -0.815 -4.687 -1.706) 5.054 2.630 ( 0.387 -4.673 -1.706) 4.990 2.630 ( -0.387 4.673 -1.706) 4.990 2.630 ( 0.815 4.687 -1.706) 5.054 2.805 ( -4.037 -0.938 -0.109) 4.146 2.805 ( -3.905 0.785 -0.109) 3.984 2.805 ( 3.905 -0.785 -0.109) 3.984 2.805 ( 4.037 0.938 -0.109) 4.146 3.034 ( -1.079 -2.838 0.920) 3.173 3.034 ( 0.376 -2.793 0.920) 2.964 3.034 ( -0.376 2.793 0.920) 2.964 3.034 ( 1.079 2.838 0.920) 3.173 3.246 ( -0.129 -1.950 1.054) 2.221 3.246 ( 0.090 -1.950 1.054) 2.218 3.246 ( -0.090 1.950 1.054) 2.218 3.246 ( 0.129 1.950 1.054) 2.221 3.699 ( -5.994 -2.951 -0.061) 6.682 3.699 ( -1.748 -0.701 -0.061) 1.884 3.699 ( 1.748 0.701 -0.061) 1.884 3.699 ( 5.994 2.951 -0.061) 6.682 10.249 ( -0.636 -0.661 0.264) 0.954 10.249 ( -0.258 -0.594 0.264) 0.699 10.249 ( 0.258 0.594 0.264) 0.699 10.249 ( 0.636 0.661 0.264) 0.954 10.458 ( -2.054 -0.400 -0.264) 2.110 10.458 ( -1.902 -0.096 -0.264) 1.923 10.458 ( 1.902 0.096 -0.264) 1.923 10.458 ( 2.054 0.400 -0.264) 2.110 14.552 ( -0.202 -1.356 -0.015) 1.371 14.552 ( 0.198 -1.356 -0.015) 1.370 14.552 ( -0.198 1.356 -0.015) 1.370 14.552 ( 0.202 1.356 -0.015) 1.371 14.904 ( -0.736 -0.447 0.108) 0.867 14.904 ( -0.573 -0.382 0.108) 0.697 14.904 ( 0.573 0.382 0.108) 0.697 14.904 ( 0.736 0.447 0.108) 0.867 15.147 ( -1.191 -1.037 -0.069) 1.581 15.147 ( -0.198 -0.855 -0.069) 0.881 15.147 ( 0.198 0.855 -0.069) 0.881 15.147 ( 1.191 1.037 -0.069) 1.581 19.610 ( -2.004 -1.276 -0.129) 2.379 19.610 ( -0.501 -0.829 -0.129) 0.977 19.610 ( 0.501 0.829 -0.129) 0.977 19.610 ( 2.004 1.276 -0.129) 2.379 28.600 ( -0.138 -0.933 0.001) 0.944 28.600 ( 0.123 -0.933 0.001) 0.941 28.600 ( -0.123 0.933 0.001) 0.941 28.600 ( 0.138 0.933 0.001) 0.944 33.195 ( -1.915 -1.106 -0.227) 2.223 33.195 ( 0.553 -0.619 -0.227) 0.861 33.195 ( -0.553 0.619 -0.227) 0.861 33.195 ( 1.915 1.106 -0.227) 2.223 33.932 ( -12.878 -0.496 0.335) 12.892 33.932 ( -12.875 0.471 0.335) 12.888 33.932 ( 12.875 -0.471 0.335) 12.888 33.932 ( 12.878 0.496 0.335) 12.892 =================== 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 3/20160 10.0 13.683 14.533 13.976 0.000 0.000 0.000 3/20160 20.0 3.347 3.443 3.113 0.000 0.000 0.000 3/20160 30.0 1.689 1.762 1.531 0.000 0.000 0.000 3/20160 40.0 1.123 1.199 1.014 0.000 0.000 0.000 3/20160 50.0 0.850 0.926 0.768 0.000 0.000 0.000 3/20160 60.0 0.692 0.765 0.626 0.000 0.000 0.000 3/20160 70.0 0.590 0.660 0.533 0.000 0.000 0.000 3/20160 80.0 0.523 0.590 0.469 0.000 0.000 0.000 3/20160 90.0 0.482 0.544 0.424 0.000 0.000 0.000 3/20160 100.0 0.462 0.517 0.393 0.000 0.000 0.000 3/20160 110.0 0.462 0.505 0.373 0.000 0.000 0.000 3/20160 120.0 0.477 0.506 0.360 0.000 0.000 0.000 3/20160 130.0 0.505 0.516 0.354 0.000 0.000 0.000 3/20160 140.0 0.542 0.533 0.353 0.000 0.000 0.000 3/20160 150.0 0.585 0.554 0.355 0.000 0.000 0.000 3/20160 160.0 0.631 0.579 0.359 0.000 0.000 0.000 3/20160 170.0 0.676 0.604 0.365 0.000 0.000 0.000 3/20160 180.0 0.720 0.629 0.371 0.000 0.000 0.000 3/20160 190.0 0.761 0.653 0.377 0.000 0.000 0.000 3/20160 200.0 0.798 0.676 0.383 0.000 0.000 -0.000 3/20160 210.0 0.832 0.696 0.389 0.000 0.000 -0.000 3/20160 220.0 0.861 0.714 0.394 0.000 0.000 -0.000 3/20160 230.0 0.887 0.729 0.398 0.000 0.000 -0.000 3/20160 240.0 0.909 0.743 0.401 0.000 0.000 -0.000 3/20160 250.0 0.927 0.754 0.404 0.000 0.000 -0.000 3/20160 260.0 0.943 0.763 0.406 0.000 0.000 -0.000 3/20160 270.0 0.955 0.770 0.407 0.000 0.000 -0.000 3/20160 280.0 0.966 0.776 0.408 0.000 0.000 -0.000 3/20160 290.0 0.974 0.780 0.408 0.000 0.000 -0.000 3/20160 300.0 0.980 0.782 0.408 0.000 0.000 -0.000 3/20160 310.0 0.985 0.784 0.407 0.000 0.000 -0.000 3/20160 320.0 0.988 0.784 0.406 0.000 0.000 -0.000 3/20160 330.0 0.990 0.784 0.405 0.000 0.000 -0.000 3/20160 340.0 0.990 0.782 0.403 0.000 0.000 -0.000 3/20160 350.0 0.990 0.780 0.401 0.000 0.000 -0.000 3/20160 360.0 0.989 0.778 0.399 0.000 0.000 -0.000 3/20160 370.0 0.987 0.774 0.396 0.000 0.000 -0.000 3/20160 380.0 0.984 0.771 0.394 0.000 0.000 -0.000 3/20160 390.0 0.981 0.767 0.391 0.000 0.000 -0.000 3/20160 400.0 0.977 0.762 0.388 0.000 0.000 -0.000 3/20160 410.0 0.973 0.757 0.385 0.000 0.000 -0.000 3/20160 420.0 0.968 0.752 0.382 0.000 0.000 -0.000 3/20160 430.0 0.963 0.747 0.379 0.000 0.000 -0.000 3/20160 440.0 0.958 0.742 0.376 0.000 0.000 -0.000 3/20160 450.0 0.952 0.736 0.373 0.000 0.000 -0.000 3/20160 460.0 0.947 0.731 0.370 0.000 0.000 -0.000 3/20160 470.0 0.941 0.725 0.366 0.000 0.000 -0.000 3/20160 480.0 0.934 0.719 0.363 0.000 0.000 -0.000 3/20160 490.0 0.928 0.713 0.360 0.000 0.000 -0.000 3/20160 500.0 0.922 0.707 0.357 0.000 0.000 -0.000 3/20160 510.0 0.915 0.701 0.354 0.000 0.000 -0.000 3/20160 520.0 0.909 0.695 0.350 0.000 0.000 -0.000 3/20160 530.0 0.902 0.689 0.347 0.000 0.000 -0.000 3/20160 540.0 0.895 0.683 0.344 0.000 0.000 -0.000 3/20160 550.0 0.888 0.677 0.341 0.000 0.000 -0.000 3/20160 560.0 0.881 0.671 0.338 0.000 0.000 -0.000 3/20160 570.0 0.875 0.666 0.334 0.000 0.000 -0.000 3/20160 580.0 0.868 0.660 0.331 0.000 0.000 -0.000 3/20160 590.0 0.861 0.654 0.328 0.000 0.000 -0.000 3/20160 600.0 0.854 0.648 0.325 0.000 0.000 -0.000 3/20160 610.0 0.847 0.642 0.322 0.000 0.000 -0.000 3/20160 620.0 0.840 0.637 0.319 0.000 0.000 -0.000 3/20160 630.0 0.834 0.631 0.316 0.000 0.000 -0.000 3/20160 640.0 0.827 0.625 0.313 0.000 0.000 -0.000 3/20160 650.0 0.820 0.620 0.310 0.000 0.000 -0.000 3/20160 660.0 0.813 0.615 0.308 0.000 0.000 -0.000 3/20160 670.0 0.807 0.609 0.305 0.000 0.000 -0.000 3/20160 680.0 0.800 0.604 0.302 0.000 0.000 -0.000 3/20160 690.0 0.794 0.599 0.299 0.000 0.000 -0.000 3/20160 700.0 0.787 0.593 0.297 0.000 0.000 -0.000 3/20160 710.0 0.781 0.588 0.294 0.000 0.000 -0.000 3/20160 720.0 0.775 0.583 0.291 0.000 0.000 -0.000 3/20160 730.0 0.768 0.578 0.289 0.000 0.000 -0.000 3/20160 740.0 0.762 0.573 0.286 0.000 0.000 -0.000 3/20160 750.0 0.756 0.568 0.284 0.000 0.000 -0.000 3/20160 760.0 0.750 0.564 0.281 0.000 0.000 -0.000 3/20160 770.0 0.744 0.559 0.279 0.000 0.000 -0.000 3/20160 780.0 0.738 0.554 0.276 0.000 0.000 -0.000 3/20160 790.0 0.732 0.549 0.274 0.000 0.000 -0.000 3/20160 800.0 0.726 0.545 0.272 0.000 0.000 -0.000 3/20160 810.0 0.720 0.540 0.269 0.000 0.000 -0.000 3/20160 820.0 0.715 0.536 0.267 0.000 0.000 -0.000 3/20160 830.0 0.709 0.532 0.265 0.000 0.000 -0.000 3/20160 840.0 0.703 0.527 0.263 0.000 0.000 -0.000 3/20160 850.0 0.698 0.523 0.260 0.000 0.000 -0.000 3/20160 860.0 0.692 0.519 0.258 0.000 0.000 -0.000 3/20160 870.0 0.687 0.515 0.256 0.000 0.000 -0.000 3/20160 880.0 0.682 0.511 0.254 0.000 0.000 -0.000 3/20160 890.0 0.676 0.507 0.252 0.000 0.000 -0.000 3/20160 900.0 0.671 0.503 0.250 0.000 0.000 -0.000 3/20160 910.0 0.666 0.499 0.248 0.000 0.000 -0.000 3/20160 920.0 0.661 0.495 0.246 0.000 0.000 -0.000 3/20160 930.0 0.656 0.491 0.244 0.000 0.000 -0.000 3/20160 940.0 0.651 0.487 0.242 0.000 0.000 -0.000 3/20160 950.0 0.646 0.484 0.240 0.000 0.000 -0.000 3/20160 960.0 0.641 0.480 0.239 0.000 0.000 -0.000 3/20160 970.0 0.637 0.476 0.237 0.000 0.000 -0.000 3/20160 980.0 0.632 0.473 0.235 0.000 0.000 -0.000 3/20160 990.0 0.627 0.469 0.233 0.000 0.000 -0.000 3/20160 1000.0 0.623 0.466 0.231 0.000 0.000 -0.000 3/20160 Thermal conductivity related properties were written into "kappa-m685.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:53:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|