----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:56:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.598401339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996670999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 5.468610960000000 Atomic positions (fractional): *1 Pr 0.25000000000000 0.50000000000000 0.67506722057226 140.908 2 Pr 0.25000000000000 0.00000000000000 0.82493277942774 140.908 3 Pr 0.75000000000000 0.50000000000000 0.32493277942774 140.908 4 Pr 0.75000000000000 0.00000000000000 0.17506722057227 140.908 *5 Cs 0.07618005674098 0.25000000000000 0.25000000000000 132.905 6 Cs 0.42381994325902 0.75000000000000 0.25000000000000 132.905 7 Cs 0.92381994325902 0.75000000000000 0.75000000000000 132.905 8 Cs 0.57618005674098 0.25000000000000 0.75000000000000 132.905 *9 S 0.41418773649668 0.41516645685649 0.23692065654123 32.065 10 S 0.08581226350333 0.58483354314351 0.23692065654123 32.065 11 S 0.41418773649668 0.08483354314351 0.26307934345877 32.065 12 S 0.08581226350333 0.91516645685649 0.26307934345877 32.065 13 S 0.58581226350333 0.58483354314351 0.76307934345877 32.065 14 S 0.91418773649667 0.41516645685649 0.76307934345877 32.065 15 S 0.58581226350333 0.91516645685649 0.73692065654123 32.065 16 S 0.91418773649667 0.08483354314351 0.73692065654123 32.065 *17 O 0.40364518104980 0.51807422944346 0.30576758252370 15.999 18 O 0.09635481895020 0.48192577055654 0.30576758252370 15.999 19 O 0.40364518104980 0.98192577055654 0.19423241747630 15.999 20 O 0.09635481895020 0.01807422944346 0.19423241747630 15.999 21 O 0.59635481895020 0.48192577055654 0.69423241747630 15.999 22 O 0.90364518104980 0.51807422944346 0.69423241747630 15.999 23 O 0.59635481895020 0.01807422944346 0.80576758252370 15.999 24 O 0.90364518104980 0.98192577055654 0.80576758252370 15.999 *25 O 0.56285364093248 0.38610005765620 0.22350148999821 15.999 26 O 0.93714635906752 0.61389994234380 0.22350148999821 15.999 27 O 0.56285364093248 0.11389994234380 0.27649851000179 15.999 28 O 0.93714635906752 0.88610005765620 0.27649851000179 15.999 29 O 0.43714635906753 0.61389994234380 0.77649851000179 15.999 30 O 0.06285364093248 0.38610005765620 0.77649851000179 15.999 31 O 0.43714635906753 0.88610005765620 0.72350148999821 15.999 32 O 0.06285364093248 0.11389994234380 0.72350148999821 15.999 *33 O 0.34149147997877 0.36035428486739 0.43332601717899 15.999 34 O 0.15850852002123 0.63964571513261 0.43332601717899 15.999 35 O 0.34149147997877 0.13964571513261 0.06667398282101 15.999 36 O 0.15850852002123 0.86035428486739 0.06667398282101 15.999 37 O 0.65850852002123 0.63964571513261 0.56667398282101 15.999 38 O 0.84149147997877 0.36035428486739 0.56667398282101 15.999 39 O 0.65850852002123 0.86035428486739 0.93332601717899 15.999 40 O 0.84149147997877 0.13964571513261 0.93332601717899 15.999 *41 O 0.34753174489806 0.39790599054453 0.99657626194668 15.999 42 O 0.15246825510194 0.60209400945547 0.99657626194668 15.999 43 O 0.34753174489806 0.10209400945547 0.50342373805332 15.999 44 O 0.15246825510194 0.89790599054453 0.50342373805332 15.999 45 O 0.65246825510194 0.60209400945547 0.00342373805332 15.999 46 O 0.84753174489806 0.39790599054453 0.00342373805332 15.999 47 O 0.65246825510194 0.89790599054453 0.49657626194668 15.999 48 O 0.84753174489806 0.10209400945547 0.49657626194668 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.598401339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996670999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 5.468610960000000 Atomic positions (fractional): *1 Pr 0.25000000000000 0.50000000000000 0.67506722057226 140.908 > 1 2 Pr 0.25000000000000 0.00000000000000 0.82493277942774 140.908 > 2 3 Pr 0.75000000000000 0.50000000000000 0.32493277942774 140.908 > 3 4 Pr 0.75000000000000 0.00000000000000 0.17506722057227 140.908 > 4 *5 Cs 0.07618005674098 0.25000000000000 0.25000000000000 132.905 > 5 6 Cs 0.42381994325902 0.75000000000000 0.25000000000000 132.905 > 6 7 Cs 0.92381994325902 0.75000000000000 0.75000000000000 132.905 > 7 8 Cs 0.57618005674098 0.25000000000000 0.75000000000000 132.905 > 8 *9 S 0.41418773649668 0.41516645685649 0.23692065654123 32.065 > 9 10 S 0.08581226350333 0.58483354314351 0.23692065654123 32.065 > 10 11 S 0.41418773649668 0.08483354314351 0.26307934345877 32.065 > 11 12 S 0.08581226350333 0.91516645685649 0.26307934345877 32.065 > 12 13 S 0.58581226350333 0.58483354314351 0.76307934345877 32.065 > 13 14 S 0.91418773649667 0.41516645685649 0.76307934345877 32.065 > 14 15 S 0.58581226350333 0.91516645685649 0.73692065654123 32.065 > 15 16 S 0.91418773649667 0.08483354314351 0.73692065654123 32.065 > 16 *17 O 0.40364518104980 0.51807422944346 0.30576758252370 15.999 > 17 18 O 0.09635481895020 0.48192577055654 0.30576758252370 15.999 > 18 19 O 0.40364518104980 0.98192577055654 0.19423241747630 15.999 > 19 20 O 0.09635481895020 0.01807422944346 0.19423241747630 15.999 > 20 21 O 0.59635481895020 0.48192577055654 0.69423241747630 15.999 > 21 22 O 0.90364518104980 0.51807422944346 0.69423241747630 15.999 > 22 23 O 0.59635481895020 0.01807422944346 0.80576758252370 15.999 > 23 24 O 0.90364518104980 0.98192577055654 0.80576758252370 15.999 > 24 *25 O 0.56285364093248 0.38610005765620 0.22350148999821 15.999 > 25 26 O 0.93714635906752 0.61389994234380 0.22350148999821 15.999 > 26 27 O 0.56285364093248 0.11389994234380 0.27649851000179 15.999 > 27 28 O 0.93714635906752 0.88610005765620 0.27649851000179 15.999 > 28 29 O 0.43714635906753 0.61389994234380 0.77649851000179 15.999 > 29 30 O 0.06285364093248 0.38610005765620 0.77649851000179 15.999 > 30 31 O 0.43714635906753 0.88610005765620 0.72350148999821 15.999 > 31 32 O 0.06285364093248 0.11389994234380 0.72350148999821 15.999 > 32 *33 O 0.34149147997877 0.36035428486739 0.43332601717899 15.999 > 33 34 O 0.15850852002123 0.63964571513261 0.43332601717899 15.999 > 34 35 O 0.34149147997877 0.13964571513261 0.06667398282101 15.999 > 35 36 O 0.15850852002123 0.86035428486739 0.06667398282101 15.999 > 36 37 O 0.65850852002123 0.63964571513261 0.56667398282101 15.999 > 37 38 O 0.84149147997877 0.36035428486739 0.56667398282101 15.999 > 38 39 O 0.65850852002123 0.86035428486739 0.93332601717899 15.999 > 39 40 O 0.84149147997877 0.13964571513261 0.93332601717899 15.999 > 40 *41 O 0.34753174489806 0.39790599054453 0.99657626194668 15.999 > 41 42 O 0.15246825510194 0.60209400945547 0.99657626194668 15.999 > 42 43 O 0.34753174489806 0.10209400945547 0.50342373805332 15.999 > 43 44 O 0.15246825510194 0.89790599054453 0.50342373805332 15.999 > 44 45 O 0.65246825510194 0.60209400945547 0.00342373805332 15.999 > 45 46 O 0.84753174489806 0.39790599054453 0.00342373805332 15.999 > 46 47 O 0.65246825510194 0.89790599054453 0.49657626194668 15.999 > 47 48 O 0.84753174489806 0.10209400945547 0.49657626194668 15.999 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.598401339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996670999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.937221920000001 Atomic positions (fractional): *1 Pr 0.25000000000000 0.50000000000000 0.33753361028613 140.908 > 1 2 Pr 0.25000000000000 0.50000000000000 0.83753361028613 140.908 > 1 3 Pr 0.25000000000000 0.00000000000000 0.41246638971387 140.908 > 2 4 Pr 0.25000000000000 0.00000000000000 0.91246638971387 140.908 > 2 5 Pr 0.75000000000000 0.50000000000000 0.16246638971387 140.908 > 3 6 Pr 0.75000000000000 0.50000000000000 0.66246638971387 140.908 > 3 7 Pr 0.75000000000000 0.00000000000000 0.08753361028613 140.908 > 4 8 Pr 0.75000000000000 0.00000000000000 0.58753361028613 140.908 > 4 *9 Cs 0.07618005674098 0.25000000000000 0.12500000000000 132.905 > 5 10 Cs 0.07618005674098 0.25000000000000 0.62500000000000 132.905 > 5 11 Cs 0.42381994325902 0.75000000000000 0.12500000000000 132.905 > 6 12 Cs 0.42381994325902 0.75000000000000 0.62500000000000 132.905 > 6 13 Cs 0.92381994325902 0.75000000000000 0.37500000000000 132.905 > 7 14 Cs 0.92381994325902 0.75000000000000 0.87500000000000 132.905 > 7 15 Cs 0.57618005674098 0.25000000000000 0.37500000000000 132.905 > 8 16 Cs 0.57618005674098 0.25000000000000 0.87500000000000 132.905 > 8 *17 S 0.41418773649668 0.41516645685649 0.11846032827062 32.065 > 9 18 S 0.41418773649668 0.41516645685649 0.61846032827062 32.065 > 9 19 S 0.08581226350333 0.58483354314351 0.11846032827062 32.065 > 10 20 S 0.08581226350333 0.58483354314351 0.61846032827062 32.065 > 10 21 S 0.41418773649668 0.08483354314351 0.13153967172938 32.065 > 11 22 S 0.41418773649668 0.08483354314351 0.63153967172938 32.065 > 11 23 S 0.08581226350333 0.91516645685649 0.13153967172938 32.065 > 12 24 S 0.08581226350333 0.91516645685649 0.63153967172938 32.065 > 12 25 S 0.58581226350333 0.58483354314351 0.38153967172938 32.065 > 13 26 S 0.58581226350333 0.58483354314351 0.88153967172938 32.065 > 13 27 S 0.91418773649667 0.41516645685649 0.38153967172938 32.065 > 14 28 S 0.91418773649667 0.41516645685649 0.88153967172938 32.065 > 14 29 S 0.58581226350333 0.91516645685649 0.36846032827062 32.065 > 15 30 S 0.58581226350333 0.91516645685649 0.86846032827062 32.065 > 15 31 S 0.91418773649667 0.08483354314351 0.36846032827062 32.065 > 16 32 S 0.91418773649667 0.08483354314351 0.86846032827062 32.065 > 16 *33 O 0.40364518104980 0.51807422944346 0.15288379126185 15.999 > 17 34 O 0.40364518104980 0.51807422944346 0.65288379126185 15.999 > 17 35 O 0.09635481895020 0.48192577055654 0.15288379126185 15.999 > 18 36 O 0.09635481895020 0.48192577055654 0.65288379126185 15.999 > 18 37 O 0.40364518104980 0.98192577055654 0.09711620873815 15.999 > 19 38 O 0.40364518104980 0.98192577055654 0.59711620873815 15.999 > 19 39 O 0.09635481895020 0.01807422944346 0.09711620873815 15.999 > 20 40 O 0.09635481895020 0.01807422944346 0.59711620873815 15.999 > 20 41 O 0.59635481895020 0.48192577055654 0.34711620873815 15.999 > 21 42 O 0.59635481895020 0.48192577055654 0.84711620873815 15.999 > 21 43 O 0.90364518104980 0.51807422944346 0.34711620873815 15.999 > 22 44 O 0.90364518104980 0.51807422944346 0.84711620873815 15.999 > 22 45 O 0.59635481895020 0.01807422944346 0.40288379126185 15.999 > 23 46 O 0.59635481895020 0.01807422944346 0.90288379126185 15.999 > 23 47 O 0.90364518104980 0.98192577055654 0.40288379126185 15.999 > 24 48 O 0.90364518104980 0.98192577055654 0.90288379126185 15.999 > 24 *49 O 0.56285364093248 0.38610005765620 0.11175074499910 15.999 > 25 50 O 0.56285364093248 0.38610005765620 0.61175074499910 15.999 > 25 51 O 0.93714635906752 0.61389994234380 0.11175074499910 15.999 > 26 52 O 0.93714635906752 0.61389994234380 0.61175074499910 15.999 > 26 53 O 0.56285364093248 0.11389994234380 0.13824925500090 15.999 > 27 54 O 0.56285364093248 0.11389994234380 0.63824925500090 15.999 > 27 55 O 0.93714635906752 0.88610005765620 0.13824925500090 15.999 > 28 56 O 0.93714635906752 0.88610005765620 0.63824925500090 15.999 > 28 57 O 0.43714635906753 0.61389994234380 0.38824925500090 15.999 > 29 58 O 0.43714635906753 0.61389994234380 0.88824925500090 15.999 > 29 59 O 0.06285364093248 0.38610005765620 0.38824925500090 15.999 > 30 60 O 0.06285364093248 0.38610005765620 0.88824925500090 15.999 > 30 61 O 0.43714635906753 0.88610005765620 0.36175074499910 15.999 > 31 62 O 0.43714635906753 0.88610005765620 0.86175074499910 15.999 > 31 63 O 0.06285364093248 0.11389994234380 0.36175074499910 15.999 > 32 64 O 0.06285364093248 0.11389994234380 0.86175074499910 15.999 > 32 *65 O 0.34149147997877 0.36035428486739 0.21666300858950 15.999 > 33 66 O 0.34149147997877 0.36035428486739 0.71666300858950 15.999 > 33 67 O 0.15850852002123 0.63964571513261 0.21666300858950 15.999 > 34 68 O 0.15850852002123 0.63964571513261 0.71666300858950 15.999 > 34 69 O 0.34149147997877 0.13964571513261 0.03333699141050 15.999 > 35 70 O 0.34149147997877 0.13964571513261 0.53333699141050 15.999 > 35 71 O 0.15850852002123 0.86035428486739 0.03333699141050 15.999 > 36 72 O 0.15850852002123 0.86035428486739 0.53333699141050 15.999 > 36 73 O 0.65850852002123 0.63964571513261 0.28333699141050 15.999 > 37 74 O 0.65850852002123 0.63964571513261 0.78333699141050 15.999 > 37 75 O 0.84149147997877 0.36035428486739 0.28333699141050 15.999 > 38 76 O 0.84149147997877 0.36035428486739 0.78333699141050 15.999 > 38 77 O 0.65850852002123 0.86035428486739 0.46666300858950 15.999 > 39 78 O 0.65850852002123 0.86035428486739 0.96666300858950 15.999 > 39 79 O 0.84149147997877 0.13964571513261 0.46666300858950 15.999 > 40 80 O 0.84149147997877 0.13964571513261 0.96666300858950 15.999 > 40 *81 O 0.34753174489806 0.39790599054453 0.49828813097334 15.999 > 41 82 O 0.34753174489806 0.39790599054453 0.99828813097334 15.999 > 41 83 O 0.15246825510194 0.60209400945547 0.49828813097334 15.999 > 42 84 O 0.15246825510194 0.60209400945547 0.99828813097334 15.999 > 42 85 O 0.34753174489806 0.10209400945547 0.25171186902666 15.999 > 43 86 O 0.34753174489806 0.10209400945547 0.75171186902666 15.999 > 43 87 O 0.15246825510194 0.89790599054453 0.25171186902666 15.999 > 44 88 O 0.15246825510194 0.89790599054453 0.75171186902666 15.999 > 44 89 O 0.65246825510194 0.60209400945547 0.00171186902666 15.999 > 45 90 O 0.65246825510194 0.60209400945547 0.50171186902666 15.999 > 45 91 O 0.84753174489806 0.39790599054453 0.00171186902666 15.999 > 46 92 O 0.84753174489806 0.39790599054453 0.50171186902666 15.999 > 46 93 O 0.65246825510194 0.89790599054453 0.24828813097334 15.999 > 47 94 O 0.65246825510194 0.89790599054453 0.74828813097334 15.999 > 47 95 O 0.84753174489806 0.10209400945547 0.24828813097334 15.999 > 48 96 O 0.84753174489806 0.10209400945547 0.74828813097334 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8732698 0.0000000 0.0000000 0.0000000 2.5523149 0.0000000 0.0000000 0.0000000 2.9299579 -------------------------- Born effective charges -------------------------- 1 Pr 4.5056073 0.1132249 0.0000000 -0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 2 Pr 4.5056073 -0.1132249 0.0000000 0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 3 Pr 4.5056073 0.1132249 0.0000000 -0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 4 Pr 4.5056073 -0.1132249 0.0000000 0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 5 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 0.0119143 0.0000000 -0.0340491 1.2509626 6 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 -0.0119143 0.0000000 0.0340491 1.2509626 7 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 0.0119143 0.0000000 -0.0340491 1.2509626 8 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 -0.0119143 0.0000000 0.0340491 1.2509626 9 S 3.7438672 -0.2129888 -0.0956569 -0.0374604 2.5481692 0.0130046 0.1448080 0.3675238 3.9362231 10 S 3.7438672 -0.2129888 0.0956569 -0.0374604 2.5481692 -0.0130046 -0.1448080 -0.3675238 3.9362231 11 S 3.7438672 0.2129888 0.0956569 0.0374604 2.5481692 0.0130046 -0.1448080 0.3675238 3.9362231 12 S 3.7438672 0.2129888 -0.0956569 0.0374604 2.5481692 -0.0130046 0.1448080 -0.3675238 3.9362231 13 S 3.7438672 -0.2129888 -0.0956569 -0.0374604 2.5481692 0.0130046 0.1448080 0.3675238 3.9362231 14 S 3.7438672 -0.2129888 0.0956569 -0.0374604 2.5481692 -0.0130046 -0.1448080 -0.3675238 3.9362231 15 S 3.7438672 0.2129888 0.0956569 0.0374604 2.5481692 0.0130046 -0.1448080 0.3675238 3.9362231 16 S 3.7438672 0.2129888 -0.0956569 0.0374604 2.5481692 -0.0130046 0.1448080 -0.3675238 3.9362231 17 O -1.2584390 0.1287915 0.3082676 0.0997511 -1.5342091 -0.2966731 0.2813988 -0.4291111 -1.4287849 18 O -1.2584390 0.1287915 -0.3082676 0.0997511 -1.5342091 0.2966731 -0.2813988 0.4291111 -1.4287849 19 O -1.2584390 -0.1287915 -0.3082676 -0.0997511 -1.5342091 -0.2966731 -0.2813988 -0.4291111 -1.4287849 20 O -1.2584390 -0.1287915 0.3082676 -0.0997511 -1.5342091 0.2966731 0.2813988 0.4291111 -1.4287849 21 O -1.2584390 0.1287915 0.3082676 0.0997511 -1.5342091 -0.2966731 0.2813988 -0.4291111 -1.4287849 22 O -1.2584390 0.1287915 -0.3082676 0.0997511 -1.5342091 0.2966731 -0.2813988 0.4291111 -1.4287849 23 O -1.2584390 -0.1287915 -0.3082676 -0.0997511 -1.5342091 -0.2966731 -0.2813988 -0.4291111 -1.4287849 24 O -1.2584390 -0.1287915 0.3082676 -0.0997511 -1.5342091 0.2966731 0.2813988 0.4291111 -1.4287849 25 O -2.6425252 -0.0310037 -0.0565305 0.0424836 -1.0133227 -0.0978925 -0.1010354 -0.1665397 -1.0809098 26 O -2.6425252 -0.0310037 0.0565305 0.0424836 -1.0133227 0.0978925 0.1010354 0.1665397 -1.0809098 27 O -2.6425252 0.0310037 0.0565305 -0.0424836 -1.0133227 -0.0978925 0.1010354 -0.1665397 -1.0809098 28 O -2.6425252 0.0310037 -0.0565305 -0.0424836 -1.0133227 0.0978925 -0.1010354 0.1665397 -1.0809098 29 O -2.6425252 -0.0310037 -0.0565305 0.0424836 -1.0133227 -0.0978925 -0.1010354 -0.1665397 -1.0809098 30 O -2.6425252 -0.0310037 0.0565305 0.0424836 -1.0133227 0.0978925 0.1010354 0.1665397 -1.0809098 31 O -2.6425252 0.0310037 0.0565305 -0.0424836 -1.0133227 -0.0978925 0.1010354 -0.1665397 -1.0809098 32 O -2.6425252 0.0310037 -0.0565305 -0.0424836 -1.0133227 0.0978925 -0.1010354 0.1665397 -1.0809098 33 O -1.3970190 -0.0840984 0.4996376 -0.1150080 -1.2846212 0.1783125 0.4542265 0.0957029 -1.7819608 34 O -1.3970190 -0.0840984 -0.4996376 -0.1150080 -1.2846212 -0.1783125 -0.4542265 -0.0957029 -1.7819608 35 O -1.3970190 0.0840984 -0.4996376 0.1150080 -1.2846212 0.1783125 -0.4542265 0.0957029 -1.7819608 36 O -1.3970190 0.0840984 0.4996376 0.1150080 -1.2846212 -0.1783125 0.4542265 -0.0957029 -1.7819608 37 O -1.3970190 -0.0840984 0.4996376 -0.1150080 -1.2846212 0.1783125 0.4542265 0.0957029 -1.7819608 38 O -1.3970190 -0.0840984 -0.4996376 -0.1150080 -1.2846212 -0.1783125 -0.4542265 -0.0957029 -1.7819608 39 O -1.3970190 0.0840984 -0.4996376 0.1150080 -1.2846212 0.1783125 -0.4542265 0.0957029 -1.7819608 40 O -1.3970190 0.0840984 0.4996376 0.1150080 -1.2846212 -0.1783125 0.4542265 -0.0957029 -1.7819608 41 O -1.3481949 0.1447811 -0.6792141 0.0605432 -0.9286745 0.0649163 -0.7666089 0.1557104 -2.6016163 42 O -1.3481949 0.1447811 0.6792141 0.0605432 -0.9286745 -0.0649163 0.7666089 -0.1557104 -2.6016163 43 O -1.3481949 -0.1447811 0.6792141 -0.0605432 -0.9286745 0.0649163 0.7666089 0.1557104 -2.6016163 44 O -1.3481949 -0.1447811 -0.6792141 -0.0605432 -0.9286745 -0.0649163 -0.7666089 -0.1557104 -2.6016163 45 O -1.3481949 0.1447811 -0.6792141 0.0605432 -0.9286745 0.0649163 -0.7666089 0.1557104 -2.6016163 46 O -1.3481949 0.1447811 0.6792141 0.0605432 -0.9286745 -0.0649163 0.7666089 -0.1557104 -2.6016163 47 O -1.3481949 -0.1447811 0.6792141 -0.0605432 -0.9286745 0.0649163 0.7666089 0.1557104 -2.6016163 48 O -1.3481949 -0.1447811 -0.6792141 -0.0605432 -0.9286745 -0.0649163 -0.7666089 -0.1557104 -2.6016163 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2703 Number of blocks in projector: 2703 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: 578 Use submatrix version of eigh solver. (1) Block: 578 / 578 (2) Block: 250 / 578 (2) 238 eigenvectors found. (2) Block: 500 / 578 (2) 240 eigenvectors found. (2) Block: 578 / 578 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 574 Use submatrix version of eigh solver. (1) Block: 574 / 574 (2) Block: 250 / 574 (2) 238 eigenvectors found. (2) Block: 500 / 574 (2) 240 eigenvectors found. (2) Block: 574 / 574 (2) 64 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 60 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 327 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 327 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 327 Use standard eigh solver. Tree of FC basis block matrices: - (2703, 2648), data: False |-- (327, 320), data: True |-- (327, 320), data: True |-- (327, 320), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 20), data: (570, 30) @ (30, 20) |-- (70, 60), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (574, 562), data: False |-- (574, 562), data: False |-- (574, 20), data: (574, 32) @ (32, 20) |-- (74, 64), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (578, 566), data: False |-- (578, 566), data: False |-- (578, 20), data: (578, 32) @ (32, 20) |-- (78, 68), data: True |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 1.472 Solver_block: 200 / 720 - Time: 1.392 Solver_block: 300 / 720 - Time: 1.728 Solver_block: 400 / 720 - Time: 1.896 Solver_block: 500 / 720 - Time: 1.582 Solver_block: 600 / 720 - Time: 1.325 Solver_block: 700 / 720 - Time: 1.336 Solver_block: 720 / 720 - Time: 0.429 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.815 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xz) -0.00000000 (xz) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2703 Number of blocks in projector: 2703 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: 578 Use submatrix version of eigh solver. (1) Block: 578 / 578 (2) Block: 250 / 578 (2) 238 eigenvectors found. (2) Block: 500 / 578 (2) 240 eigenvectors found. (2) Block: 578 / 578 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 566 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 574 Use submatrix version of eigh solver. (1) Block: 574 / 574 (2) Block: 250 / 574 (2) 238 eigenvectors found. (2) Block: 500 / 574 (2) 240 eigenvectors found. (2) Block: 574 / 574 (2) 64 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 60 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 327 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 327 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 327 Use standard eigh solver. Tree of FC basis block matrices: - (2703, 2648), data: False |-- (327, 320), data: True |-- (327, 320), data: True |-- (327, 320), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 20), data: (570, 30) @ (30, 20) |-- (70, 60), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (574, 562), data: False |-- (574, 562), data: False |-- (574, 20), data: (574, 32) @ (32, 20) |-- (74, 64), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (578, 566), data: False |-- (578, 566), data: False |-- (578, 20), data: (578, 32) @ (32, 20) |-- (78, 68), data: True |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xz) -0.00000000 (xz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:57:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:57:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.598401339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996670999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 5.468610960000000 Atomic positions (fractional): 1 Pr 0.25000000000000 0.50000000000000 0.67506722057226 140.908 2 Pr 0.25000000000000 0.00000000000000 0.82493277942774 140.908 3 Pr 0.75000000000000 0.50000000000000 0.32493277942774 140.908 4 Pr 0.75000000000000 0.00000000000000 0.17506722057227 140.908 5 Cs 0.07618005674098 0.25000000000000 0.25000000000000 132.905 6 Cs 0.42381994325902 0.75000000000000 0.25000000000000 132.905 7 Cs 0.92381994325902 0.75000000000000 0.75000000000000 132.905 8 Cs 0.57618005674098 0.25000000000000 0.75000000000000 132.905 9 S 0.41418773649668 0.41516645685649 0.23692065654123 32.065 10 S 0.08581226350333 0.58483354314351 0.23692065654123 32.065 11 S 0.41418773649668 0.08483354314351 0.26307934345877 32.065 12 S 0.08581226350333 0.91516645685649 0.26307934345877 32.065 13 S 0.58581226350333 0.58483354314351 0.76307934345877 32.065 14 S 0.91418773649667 0.41516645685649 0.76307934345877 32.065 15 S 0.58581226350333 0.91516645685649 0.73692065654123 32.065 16 S 0.91418773649667 0.08483354314351 0.73692065654123 32.065 17 O 0.40364518104980 0.51807422944346 0.30576758252370 15.999 18 O 0.09635481895020 0.48192577055654 0.30576758252370 15.999 19 O 0.40364518104980 0.98192577055654 0.19423241747630 15.999 20 O 0.09635481895020 0.01807422944346 0.19423241747630 15.999 21 O 0.59635481895020 0.48192577055654 0.69423241747630 15.999 22 O 0.90364518104980 0.51807422944346 0.69423241747630 15.999 23 O 0.59635481895020 0.01807422944346 0.80576758252370 15.999 24 O 0.90364518104980 0.98192577055654 0.80576758252370 15.999 25 O 0.56285364093248 0.38610005765620 0.22350148999821 15.999 26 O 0.93714635906752 0.61389994234380 0.22350148999821 15.999 27 O 0.56285364093248 0.11389994234380 0.27649851000179 15.999 28 O 0.93714635906752 0.88610005765620 0.27649851000179 15.999 29 O 0.43714635906753 0.61389994234380 0.77649851000179 15.999 30 O 0.06285364093248 0.38610005765620 0.77649851000179 15.999 31 O 0.43714635906753 0.88610005765620 0.72350148999821 15.999 32 O 0.06285364093248 0.11389994234380 0.72350148999821 15.999 33 O 0.34149147997877 0.36035428486739 0.43332601717899 15.999 34 O 0.15850852002123 0.63964571513261 0.43332601717899 15.999 35 O 0.34149147997877 0.13964571513261 0.06667398282101 15.999 36 O 0.15850852002123 0.86035428486739 0.06667398282101 15.999 37 O 0.65850852002123 0.63964571513261 0.56667398282101 15.999 38 O 0.84149147997877 0.36035428486739 0.56667398282101 15.999 39 O 0.65850852002123 0.86035428486739 0.93332601717899 15.999 40 O 0.84149147997877 0.13964571513261 0.93332601717899 15.999 41 O 0.34753174489806 0.39790599054453 0.99657626194668 15.999 42 O 0.15246825510194 0.60209400945547 0.99657626194668 15.999 43 O 0.34753174489806 0.10209400945547 0.50342373805332 15.999 44 O 0.15246825510194 0.89790599054453 0.50342373805332 15.999 45 O 0.65246825510194 0.60209400945547 0.00342373805332 15.999 46 O 0.84753174489806 0.39790599054453 0.00342373805332 15.999 47 O 0.65246825510194 0.89790599054453 0.49657626194668 15.999 48 O 0.84753174489806 0.10209400945547 0.49657626194668 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.598401339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996670999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.937221920000001 Atomic positions (fractional): 1 Pr 0.25000000000000 0.50000000000000 0.33753361028613 140.908 > 1 2 Pr 0.25000000000000 0.50000000000000 0.83753361028613 140.908 > 1 3 Pr 0.25000000000000 0.00000000000000 0.41246638971387 140.908 > 3 4 Pr 0.25000000000000 0.00000000000000 0.91246638971387 140.908 > 3 5 Pr 0.75000000000000 0.50000000000000 0.16246638971387 140.908 > 5 6 Pr 0.75000000000000 0.50000000000000 0.66246638971387 140.908 > 5 7 Pr 0.75000000000000 0.00000000000000 0.08753361028613 140.908 > 7 8 Pr 0.75000000000000 0.00000000000000 0.58753361028613 140.908 > 7 9 Cs 0.07618005674098 0.25000000000000 0.12500000000000 132.905 > 9 10 Cs 0.07618005674098 0.25000000000000 0.62500000000000 132.905 > 9 11 Cs 0.42381994325902 0.75000000000000 0.12500000000000 132.905 > 11 12 Cs 0.42381994325902 0.75000000000000 0.62500000000000 132.905 > 11 13 Cs 0.92381994325902 0.75000000000000 0.37500000000000 132.905 > 13 14 Cs 0.92381994325902 0.75000000000000 0.87500000000000 132.905 > 13 15 Cs 0.57618005674098 0.25000000000000 0.37500000000000 132.905 > 15 16 Cs 0.57618005674098 0.25000000000000 0.87500000000000 132.905 > 15 17 S 0.41418773649668 0.41516645685649 0.11846032827062 32.065 > 17 18 S 0.41418773649668 0.41516645685649 0.61846032827062 32.065 > 17 19 S 0.08581226350333 0.58483354314351 0.11846032827062 32.065 > 19 20 S 0.08581226350333 0.58483354314351 0.61846032827062 32.065 > 19 21 S 0.41418773649668 0.08483354314351 0.13153967172938 32.065 > 21 22 S 0.41418773649668 0.08483354314351 0.63153967172938 32.065 > 21 23 S 0.08581226350333 0.91516645685649 0.13153967172938 32.065 > 23 24 S 0.08581226350333 0.91516645685649 0.63153967172938 32.065 > 23 25 S 0.58581226350333 0.58483354314351 0.38153967172938 32.065 > 25 26 S 0.58581226350333 0.58483354314351 0.88153967172938 32.065 > 25 27 S 0.91418773649667 0.41516645685649 0.38153967172938 32.065 > 27 28 S 0.91418773649667 0.41516645685649 0.88153967172938 32.065 > 27 29 S 0.58581226350333 0.91516645685649 0.36846032827062 32.065 > 29 30 S 0.58581226350333 0.91516645685649 0.86846032827062 32.065 > 29 31 S 0.91418773649667 0.08483354314351 0.36846032827062 32.065 > 31 32 S 0.91418773649667 0.08483354314351 0.86846032827062 32.065 > 31 33 O 0.40364518104980 0.51807422944346 0.15288379126185 15.999 > 33 34 O 0.40364518104980 0.51807422944346 0.65288379126185 15.999 > 33 35 O 0.09635481895020 0.48192577055654 0.15288379126185 15.999 > 35 36 O 0.09635481895020 0.48192577055654 0.65288379126185 15.999 > 35 37 O 0.40364518104980 0.98192577055654 0.09711620873815 15.999 > 37 38 O 0.40364518104980 0.98192577055654 0.59711620873815 15.999 > 37 39 O 0.09635481895020 0.01807422944346 0.09711620873815 15.999 > 39 40 O 0.09635481895020 0.01807422944346 0.59711620873815 15.999 > 39 41 O 0.59635481895020 0.48192577055654 0.34711620873815 15.999 > 41 42 O 0.59635481895020 0.48192577055654 0.84711620873815 15.999 > 41 43 O 0.90364518104980 0.51807422944346 0.34711620873815 15.999 > 43 44 O 0.90364518104980 0.51807422944346 0.84711620873815 15.999 > 43 45 O 0.59635481895020 0.01807422944346 0.40288379126185 15.999 > 45 46 O 0.59635481895020 0.01807422944346 0.90288379126185 15.999 > 45 47 O 0.90364518104980 0.98192577055654 0.40288379126185 15.999 > 47 48 O 0.90364518104980 0.98192577055654 0.90288379126185 15.999 > 47 49 O 0.56285364093248 0.38610005765620 0.11175074499910 15.999 > 49 50 O 0.56285364093248 0.38610005765620 0.61175074499910 15.999 > 49 51 O 0.93714635906752 0.61389994234380 0.11175074499910 15.999 > 51 52 O 0.93714635906752 0.61389994234380 0.61175074499910 15.999 > 51 53 O 0.56285364093248 0.11389994234380 0.13824925500090 15.999 > 53 54 O 0.56285364093248 0.11389994234380 0.63824925500090 15.999 > 53 55 O 0.93714635906752 0.88610005765620 0.13824925500090 15.999 > 55 56 O 0.93714635906752 0.88610005765620 0.63824925500090 15.999 > 55 57 O 0.43714635906753 0.61389994234380 0.38824925500090 15.999 > 57 58 O 0.43714635906753 0.61389994234380 0.88824925500090 15.999 > 57 59 O 0.06285364093248 0.38610005765620 0.38824925500090 15.999 > 59 60 O 0.06285364093248 0.38610005765620 0.88824925500090 15.999 > 59 61 O 0.43714635906753 0.88610005765620 0.36175074499910 15.999 > 61 62 O 0.43714635906753 0.88610005765620 0.86175074499910 15.999 > 61 63 O 0.06285364093248 0.11389994234380 0.36175074499910 15.999 > 63 64 O 0.06285364093248 0.11389994234380 0.86175074499910 15.999 > 63 65 O 0.34149147997877 0.36035428486739 0.21666300858950 15.999 > 65 66 O 0.34149147997877 0.36035428486739 0.71666300858950 15.999 > 65 67 O 0.15850852002123 0.63964571513261 0.21666300858950 15.999 > 67 68 O 0.15850852002123 0.63964571513261 0.71666300858950 15.999 > 67 69 O 0.34149147997877 0.13964571513261 0.03333699141050 15.999 > 69 70 O 0.34149147997877 0.13964571513261 0.53333699141050 15.999 > 69 71 O 0.15850852002123 0.86035428486739 0.03333699141050 15.999 > 71 72 O 0.15850852002123 0.86035428486739 0.53333699141050 15.999 > 71 73 O 0.65850852002123 0.63964571513261 0.28333699141050 15.999 > 73 74 O 0.65850852002123 0.63964571513261 0.78333699141050 15.999 > 73 75 O 0.84149147997877 0.36035428486739 0.28333699141050 15.999 > 75 76 O 0.84149147997877 0.36035428486739 0.78333699141050 15.999 > 75 77 O 0.65850852002123 0.86035428486739 0.46666300858950 15.999 > 77 78 O 0.65850852002123 0.86035428486739 0.96666300858950 15.999 > 77 79 O 0.84149147997877 0.13964571513261 0.46666300858950 15.999 > 79 80 O 0.84149147997877 0.13964571513261 0.96666300858950 15.999 > 79 81 O 0.34753174489806 0.39790599054453 0.49828813097334 15.999 > 81 82 O 0.34753174489806 0.39790599054453 0.99828813097334 15.999 > 81 83 O 0.15246825510194 0.60209400945547 0.49828813097334 15.999 > 83 84 O 0.15246825510194 0.60209400945547 0.99828813097334 15.999 > 83 85 O 0.34753174489806 0.10209400945547 0.25171186902666 15.999 > 85 86 O 0.34753174489806 0.10209400945547 0.75171186902666 15.999 > 85 87 O 0.15246825510194 0.89790599054453 0.25171186902666 15.999 > 87 88 O 0.15246825510194 0.89790599054453 0.75171186902666 15.999 > 87 89 O 0.65246825510194 0.60209400945547 0.00171186902666 15.999 > 89 90 O 0.65246825510194 0.60209400945547 0.50171186902666 15.999 > 89 91 O 0.84753174489806 0.39790599054453 0.00171186902666 15.999 > 91 92 O 0.84753174489806 0.39790599054453 0.50171186902666 15.999 > 91 93 O 0.65246825510194 0.89790599054453 0.24828813097334 15.999 > 93 94 O 0.65246825510194 0.89790599054453 0.74828813097334 15.999 > 93 95 O 0.84753174489806 0.10209400945547 0.24828813097334 15.999 > 95 96 O 0.84753174489806 0.10209400945547 0.74828813097334 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8732698 0.0000000 0.0000000 0.0000000 2.5523149 0.0000000 0.0000000 0.0000000 2.9299579 -------------------------- Born effective charges -------------------------- 1 Pr 4.5056073 0.1132249 0.0000000 -0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 2 Pr 4.5056073 -0.1132249 0.0000000 0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 3 Pr 4.5056073 0.1132249 0.0000000 -0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 4 Pr 4.5056073 -0.1132249 0.0000000 0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 5 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 0.0119143 0.0000000 -0.0340491 1.2509626 6 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 -0.0119143 0.0000000 0.0340491 1.2509626 7 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 0.0119143 0.0000000 -0.0340491 1.2509626 8 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 -0.0119143 0.0000000 0.0340491 1.2509626 9 S 3.7438672 -0.2129888 -0.0956569 -0.0374604 2.5481692 0.0130046 0.1448080 0.3675238 3.9362231 10 S 3.7438672 -0.2129888 0.0956569 -0.0374604 2.5481692 -0.0130046 -0.1448080 -0.3675238 3.9362231 11 S 3.7438672 0.2129888 0.0956569 0.0374604 2.5481692 0.0130046 -0.1448080 0.3675238 3.9362231 12 S 3.7438672 0.2129888 -0.0956569 0.0374604 2.5481692 -0.0130046 0.1448080 -0.3675238 3.9362231 13 S 3.7438672 -0.2129888 -0.0956569 -0.0374604 2.5481692 0.0130046 0.1448080 0.3675238 3.9362231 14 S 3.7438672 -0.2129888 0.0956569 -0.0374604 2.5481692 -0.0130046 -0.1448080 -0.3675238 3.9362231 15 S 3.7438672 0.2129888 0.0956569 0.0374604 2.5481692 0.0130046 -0.1448080 0.3675238 3.9362231 16 S 3.7438672 0.2129888 -0.0956569 0.0374604 2.5481692 -0.0130046 0.1448080 -0.3675238 3.9362231 17 O -1.2584390 0.1287915 0.3082676 0.0997511 -1.5342091 -0.2966731 0.2813988 -0.4291111 -1.4287849 18 O -1.2584390 0.1287915 -0.3082676 0.0997511 -1.5342091 0.2966731 -0.2813988 0.4291111 -1.4287849 19 O -1.2584390 -0.1287915 -0.3082676 -0.0997511 -1.5342091 -0.2966731 -0.2813988 -0.4291111 -1.4287849 20 O -1.2584390 -0.1287915 0.3082676 -0.0997511 -1.5342091 0.2966731 0.2813988 0.4291111 -1.4287849 21 O -1.2584390 0.1287915 0.3082676 0.0997511 -1.5342091 -0.2966731 0.2813988 -0.4291111 -1.4287849 22 O -1.2584390 0.1287915 -0.3082676 0.0997511 -1.5342091 0.2966731 -0.2813988 0.4291111 -1.4287849 23 O -1.2584390 -0.1287915 -0.3082676 -0.0997511 -1.5342091 -0.2966731 -0.2813988 -0.4291111 -1.4287849 24 O -1.2584390 -0.1287915 0.3082676 -0.0997511 -1.5342091 0.2966731 0.2813988 0.4291111 -1.4287849 25 O -2.6425252 -0.0310037 -0.0565305 0.0424836 -1.0133227 -0.0978925 -0.1010354 -0.1665397 -1.0809098 26 O -2.6425252 -0.0310037 0.0565305 0.0424836 -1.0133227 0.0978925 0.1010354 0.1665397 -1.0809098 27 O -2.6425252 0.0310037 0.0565305 -0.0424836 -1.0133227 -0.0978925 0.1010354 -0.1665397 -1.0809098 28 O -2.6425252 0.0310037 -0.0565305 -0.0424836 -1.0133227 0.0978925 -0.1010354 0.1665397 -1.0809098 29 O -2.6425252 -0.0310037 -0.0565305 0.0424836 -1.0133227 -0.0978925 -0.1010354 -0.1665397 -1.0809098 30 O -2.6425252 -0.0310037 0.0565305 0.0424836 -1.0133227 0.0978925 0.1010354 0.1665397 -1.0809098 31 O -2.6425252 0.0310037 0.0565305 -0.0424836 -1.0133227 -0.0978925 0.1010354 -0.1665397 -1.0809098 32 O -2.6425252 0.0310037 -0.0565305 -0.0424836 -1.0133227 0.0978925 -0.1010354 0.1665397 -1.0809098 33 O -1.3970190 -0.0840984 0.4996376 -0.1150080 -1.2846212 0.1783125 0.4542265 0.0957029 -1.7819608 34 O -1.3970190 -0.0840984 -0.4996376 -0.1150080 -1.2846212 -0.1783125 -0.4542265 -0.0957029 -1.7819608 35 O -1.3970190 0.0840984 -0.4996376 0.1150080 -1.2846212 0.1783125 -0.4542265 0.0957029 -1.7819608 36 O -1.3970190 0.0840984 0.4996376 0.1150080 -1.2846212 -0.1783125 0.4542265 -0.0957029 -1.7819608 37 O -1.3970190 -0.0840984 0.4996376 -0.1150080 -1.2846212 0.1783125 0.4542265 0.0957029 -1.7819608 38 O -1.3970190 -0.0840984 -0.4996376 -0.1150080 -1.2846212 -0.1783125 -0.4542265 -0.0957029 -1.7819608 39 O -1.3970190 0.0840984 -0.4996376 0.1150080 -1.2846212 0.1783125 -0.4542265 0.0957029 -1.7819608 40 O -1.3970190 0.0840984 0.4996376 0.1150080 -1.2846212 -0.1783125 0.4542265 -0.0957029 -1.7819608 41 O -1.3481949 0.1447811 -0.6792141 0.0605432 -0.9286745 0.0649163 -0.7666089 0.1557104 -2.6016163 42 O -1.3481949 0.1447811 0.6792141 0.0605432 -0.9286745 -0.0649163 0.7666089 -0.1557104 -2.6016163 43 O -1.3481949 -0.1447811 0.6792141 -0.0605432 -0.9286745 0.0649163 0.7666089 0.1557104 -2.6016163 44 O -1.3481949 -0.1447811 -0.6792141 -0.0605432 -0.9286745 -0.0649163 -0.7666089 -0.1557104 -2.6016163 45 O -1.3481949 0.1447811 -0.6792141 0.0605432 -0.9286745 0.0649163 -0.7666089 0.1557104 -2.6016163 46 O -1.3481949 0.1447811 0.6792141 0.0605432 -0.9286745 -0.0649163 0.7666089 -0.1557104 -2.6016163 47 O -1.3481949 -0.1447811 0.6792141 -0.0605432 -0.9286745 0.0649163 0.7666089 0.1557104 -2.6016163 48 O -1.3481949 -0.1447811 -0.6792141 -0.0605432 -0.9286745 -0.0649163 -0.7666089 -0.1557104 -2.6016163 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:57:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:57:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.598401339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996670999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 5.468610960000000 Atomic positions (fractional): 1 Pr 0.25000000000000 0.50000000000000 0.67506722057226 140.908 2 Pr 0.25000000000000 0.00000000000000 0.82493277942774 140.908 3 Pr 0.75000000000000 0.50000000000000 0.32493277942774 140.908 4 Pr 0.75000000000000 0.00000000000000 0.17506722057227 140.908 5 Cs 0.07618005674098 0.25000000000000 0.25000000000000 132.905 6 Cs 0.42381994325902 0.75000000000000 0.25000000000000 132.905 7 Cs 0.92381994325902 0.75000000000000 0.75000000000000 132.905 8 Cs 0.57618005674098 0.25000000000000 0.75000000000000 132.905 9 S 0.41418773649668 0.41516645685649 0.23692065654123 32.065 10 S 0.08581226350333 0.58483354314351 0.23692065654123 32.065 11 S 0.41418773649668 0.08483354314351 0.26307934345877 32.065 12 S 0.08581226350333 0.91516645685649 0.26307934345877 32.065 13 S 0.58581226350333 0.58483354314351 0.76307934345877 32.065 14 S 0.91418773649667 0.41516645685649 0.76307934345877 32.065 15 S 0.58581226350333 0.91516645685649 0.73692065654123 32.065 16 S 0.91418773649667 0.08483354314351 0.73692065654123 32.065 17 O 0.40364518104980 0.51807422944346 0.30576758252370 15.999 18 O 0.09635481895020 0.48192577055654 0.30576758252370 15.999 19 O 0.40364518104980 0.98192577055654 0.19423241747630 15.999 20 O 0.09635481895020 0.01807422944346 0.19423241747630 15.999 21 O 0.59635481895020 0.48192577055654 0.69423241747630 15.999 22 O 0.90364518104980 0.51807422944346 0.69423241747630 15.999 23 O 0.59635481895020 0.01807422944346 0.80576758252370 15.999 24 O 0.90364518104980 0.98192577055654 0.80576758252370 15.999 25 O 0.56285364093248 0.38610005765620 0.22350148999821 15.999 26 O 0.93714635906752 0.61389994234380 0.22350148999821 15.999 27 O 0.56285364093248 0.11389994234380 0.27649851000179 15.999 28 O 0.93714635906752 0.88610005765620 0.27649851000179 15.999 29 O 0.43714635906753 0.61389994234380 0.77649851000179 15.999 30 O 0.06285364093248 0.38610005765620 0.77649851000179 15.999 31 O 0.43714635906753 0.88610005765620 0.72350148999821 15.999 32 O 0.06285364093248 0.11389994234380 0.72350148999821 15.999 33 O 0.34149147997877 0.36035428486739 0.43332601717899 15.999 34 O 0.15850852002123 0.63964571513261 0.43332601717899 15.999 35 O 0.34149147997877 0.13964571513261 0.06667398282101 15.999 36 O 0.15850852002123 0.86035428486739 0.06667398282101 15.999 37 O 0.65850852002123 0.63964571513261 0.56667398282101 15.999 38 O 0.84149147997877 0.36035428486739 0.56667398282101 15.999 39 O 0.65850852002123 0.86035428486739 0.93332601717899 15.999 40 O 0.84149147997877 0.13964571513261 0.93332601717899 15.999 41 O 0.34753174489806 0.39790599054453 0.99657626194668 15.999 42 O 0.15246825510194 0.60209400945547 0.99657626194668 15.999 43 O 0.34753174489806 0.10209400945547 0.50342373805332 15.999 44 O 0.15246825510194 0.89790599054453 0.50342373805332 15.999 45 O 0.65246825510194 0.60209400945547 0.00342373805332 15.999 46 O 0.84753174489806 0.39790599054453 0.00342373805332 15.999 47 O 0.65246825510194 0.89790599054453 0.49657626194668 15.999 48 O 0.84753174489806 0.10209400945547 0.49657626194668 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.598401339999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.996670999999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.937221920000001 Atomic positions (fractional): 1 Pr 0.25000000000000 0.50000000000000 0.33753361028613 140.908 > 1 2 Pr 0.25000000000000 0.50000000000000 0.83753361028613 140.908 > 1 3 Pr 0.25000000000000 0.00000000000000 0.41246638971387 140.908 > 3 4 Pr 0.25000000000000 0.00000000000000 0.91246638971387 140.908 > 3 5 Pr 0.75000000000000 0.50000000000000 0.16246638971387 140.908 > 5 6 Pr 0.75000000000000 0.50000000000000 0.66246638971387 140.908 > 5 7 Pr 0.75000000000000 0.00000000000000 0.08753361028613 140.908 > 7 8 Pr 0.75000000000000 0.00000000000000 0.58753361028613 140.908 > 7 9 Cs 0.07618005674098 0.25000000000000 0.12500000000000 132.905 > 9 10 Cs 0.07618005674098 0.25000000000000 0.62500000000000 132.905 > 9 11 Cs 0.42381994325902 0.75000000000000 0.12500000000000 132.905 > 11 12 Cs 0.42381994325902 0.75000000000000 0.62500000000000 132.905 > 11 13 Cs 0.92381994325902 0.75000000000000 0.37500000000000 132.905 > 13 14 Cs 0.92381994325902 0.75000000000000 0.87500000000000 132.905 > 13 15 Cs 0.57618005674098 0.25000000000000 0.37500000000000 132.905 > 15 16 Cs 0.57618005674098 0.25000000000000 0.87500000000000 132.905 > 15 17 S 0.41418773649668 0.41516645685649 0.11846032827062 32.065 > 17 18 S 0.41418773649668 0.41516645685649 0.61846032827062 32.065 > 17 19 S 0.08581226350333 0.58483354314351 0.11846032827062 32.065 > 19 20 S 0.08581226350333 0.58483354314351 0.61846032827062 32.065 > 19 21 S 0.41418773649668 0.08483354314351 0.13153967172938 32.065 > 21 22 S 0.41418773649668 0.08483354314351 0.63153967172938 32.065 > 21 23 S 0.08581226350333 0.91516645685649 0.13153967172938 32.065 > 23 24 S 0.08581226350333 0.91516645685649 0.63153967172938 32.065 > 23 25 S 0.58581226350333 0.58483354314351 0.38153967172938 32.065 > 25 26 S 0.58581226350333 0.58483354314351 0.88153967172938 32.065 > 25 27 S 0.91418773649667 0.41516645685649 0.38153967172938 32.065 > 27 28 S 0.91418773649667 0.41516645685649 0.88153967172938 32.065 > 27 29 S 0.58581226350333 0.91516645685649 0.36846032827062 32.065 > 29 30 S 0.58581226350333 0.91516645685649 0.86846032827062 32.065 > 29 31 S 0.91418773649667 0.08483354314351 0.36846032827062 32.065 > 31 32 S 0.91418773649667 0.08483354314351 0.86846032827062 32.065 > 31 33 O 0.40364518104980 0.51807422944346 0.15288379126185 15.999 > 33 34 O 0.40364518104980 0.51807422944346 0.65288379126185 15.999 > 33 35 O 0.09635481895020 0.48192577055654 0.15288379126185 15.999 > 35 36 O 0.09635481895020 0.48192577055654 0.65288379126185 15.999 > 35 37 O 0.40364518104980 0.98192577055654 0.09711620873815 15.999 > 37 38 O 0.40364518104980 0.98192577055654 0.59711620873815 15.999 > 37 39 O 0.09635481895020 0.01807422944346 0.09711620873815 15.999 > 39 40 O 0.09635481895020 0.01807422944346 0.59711620873815 15.999 > 39 41 O 0.59635481895020 0.48192577055654 0.34711620873815 15.999 > 41 42 O 0.59635481895020 0.48192577055654 0.84711620873815 15.999 > 41 43 O 0.90364518104980 0.51807422944346 0.34711620873815 15.999 > 43 44 O 0.90364518104980 0.51807422944346 0.84711620873815 15.999 > 43 45 O 0.59635481895020 0.01807422944346 0.40288379126185 15.999 > 45 46 O 0.59635481895020 0.01807422944346 0.90288379126185 15.999 > 45 47 O 0.90364518104980 0.98192577055654 0.40288379126185 15.999 > 47 48 O 0.90364518104980 0.98192577055654 0.90288379126185 15.999 > 47 49 O 0.56285364093248 0.38610005765620 0.11175074499910 15.999 > 49 50 O 0.56285364093248 0.38610005765620 0.61175074499910 15.999 > 49 51 O 0.93714635906752 0.61389994234380 0.11175074499910 15.999 > 51 52 O 0.93714635906752 0.61389994234380 0.61175074499910 15.999 > 51 53 O 0.56285364093248 0.11389994234380 0.13824925500090 15.999 > 53 54 O 0.56285364093248 0.11389994234380 0.63824925500090 15.999 > 53 55 O 0.93714635906752 0.88610005765620 0.13824925500090 15.999 > 55 56 O 0.93714635906752 0.88610005765620 0.63824925500090 15.999 > 55 57 O 0.43714635906753 0.61389994234380 0.38824925500090 15.999 > 57 58 O 0.43714635906753 0.61389994234380 0.88824925500090 15.999 > 57 59 O 0.06285364093248 0.38610005765620 0.38824925500090 15.999 > 59 60 O 0.06285364093248 0.38610005765620 0.88824925500090 15.999 > 59 61 O 0.43714635906753 0.88610005765620 0.36175074499910 15.999 > 61 62 O 0.43714635906753 0.88610005765620 0.86175074499910 15.999 > 61 63 O 0.06285364093248 0.11389994234380 0.36175074499910 15.999 > 63 64 O 0.06285364093248 0.11389994234380 0.86175074499910 15.999 > 63 65 O 0.34149147997877 0.36035428486739 0.21666300858950 15.999 > 65 66 O 0.34149147997877 0.36035428486739 0.71666300858950 15.999 > 65 67 O 0.15850852002123 0.63964571513261 0.21666300858950 15.999 > 67 68 O 0.15850852002123 0.63964571513261 0.71666300858950 15.999 > 67 69 O 0.34149147997877 0.13964571513261 0.03333699141050 15.999 > 69 70 O 0.34149147997877 0.13964571513261 0.53333699141050 15.999 > 69 71 O 0.15850852002123 0.86035428486739 0.03333699141050 15.999 > 71 72 O 0.15850852002123 0.86035428486739 0.53333699141050 15.999 > 71 73 O 0.65850852002123 0.63964571513261 0.28333699141050 15.999 > 73 74 O 0.65850852002123 0.63964571513261 0.78333699141050 15.999 > 73 75 O 0.84149147997877 0.36035428486739 0.28333699141050 15.999 > 75 76 O 0.84149147997877 0.36035428486739 0.78333699141050 15.999 > 75 77 O 0.65850852002123 0.86035428486739 0.46666300858950 15.999 > 77 78 O 0.65850852002123 0.86035428486739 0.96666300858950 15.999 > 77 79 O 0.84149147997877 0.13964571513261 0.46666300858950 15.999 > 79 80 O 0.84149147997877 0.13964571513261 0.96666300858950 15.999 > 79 81 O 0.34753174489806 0.39790599054453 0.49828813097334 15.999 > 81 82 O 0.34753174489806 0.39790599054453 0.99828813097334 15.999 > 81 83 O 0.15246825510194 0.60209400945547 0.49828813097334 15.999 > 83 84 O 0.15246825510194 0.60209400945547 0.99828813097334 15.999 > 83 85 O 0.34753174489806 0.10209400945547 0.25171186902666 15.999 > 85 86 O 0.34753174489806 0.10209400945547 0.75171186902666 15.999 > 85 87 O 0.15246825510194 0.89790599054453 0.25171186902666 15.999 > 87 88 O 0.15246825510194 0.89790599054453 0.75171186902666 15.999 > 87 89 O 0.65246825510194 0.60209400945547 0.00171186902666 15.999 > 89 90 O 0.65246825510194 0.60209400945547 0.50171186902666 15.999 > 89 91 O 0.84753174489806 0.39790599054453 0.00171186902666 15.999 > 91 92 O 0.84753174489806 0.39790599054453 0.50171186902666 15.999 > 91 93 O 0.65246825510194 0.89790599054453 0.24828813097334 15.999 > 93 94 O 0.65246825510194 0.89790599054453 0.74828813097334 15.999 > 93 95 O 0.84753174489806 0.10209400945547 0.24828813097334 15.999 > 95 96 O 0.84753174489806 0.10209400945547 0.74828813097334 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8732698 0.0000000 0.0000000 0.0000000 2.5523149 0.0000000 0.0000000 0.0000000 2.9299579 -------------------------- Born effective charges -------------------------- 1 Pr 4.5056073 0.1132249 0.0000000 -0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 2 Pr 4.5056073 -0.1132249 0.0000000 0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 3 Pr 4.5056073 0.1132249 0.0000000 -0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 4 Pr 4.5056073 -0.1132249 0.0000000 0.0826748 2.6978783 0.0000000 0.0000000 0.0000000 4.6631347 5 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 0.0119143 0.0000000 -0.0340491 1.2509626 6 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 -0.0119143 0.0000000 0.0340491 1.2509626 7 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 0.0119143 0.0000000 -0.0340491 1.2509626 8 Cs 1.2990144 0.0000000 0.0000000 0.0000000 1.7274385 -0.0119143 0.0000000 0.0340491 1.2509626 9 S 3.7438672 -0.2129888 -0.0956569 -0.0374604 2.5481692 0.0130046 0.1448080 0.3675238 3.9362231 10 S 3.7438672 -0.2129888 0.0956569 -0.0374604 2.5481692 -0.0130046 -0.1448080 -0.3675238 3.9362231 11 S 3.7438672 0.2129888 0.0956569 0.0374604 2.5481692 0.0130046 -0.1448080 0.3675238 3.9362231 12 S 3.7438672 0.2129888 -0.0956569 0.0374604 2.5481692 -0.0130046 0.1448080 -0.3675238 3.9362231 13 S 3.7438672 -0.2129888 -0.0956569 -0.0374604 2.5481692 0.0130046 0.1448080 0.3675238 3.9362231 14 S 3.7438672 -0.2129888 0.0956569 -0.0374604 2.5481692 -0.0130046 -0.1448080 -0.3675238 3.9362231 15 S 3.7438672 0.2129888 0.0956569 0.0374604 2.5481692 0.0130046 -0.1448080 0.3675238 3.9362231 16 S 3.7438672 0.2129888 -0.0956569 0.0374604 2.5481692 -0.0130046 0.1448080 -0.3675238 3.9362231 17 O -1.2584390 0.1287915 0.3082676 0.0997511 -1.5342091 -0.2966731 0.2813988 -0.4291111 -1.4287849 18 O -1.2584390 0.1287915 -0.3082676 0.0997511 -1.5342091 0.2966731 -0.2813988 0.4291111 -1.4287849 19 O -1.2584390 -0.1287915 -0.3082676 -0.0997511 -1.5342091 -0.2966731 -0.2813988 -0.4291111 -1.4287849 20 O -1.2584390 -0.1287915 0.3082676 -0.0997511 -1.5342091 0.2966731 0.2813988 0.4291111 -1.4287849 21 O -1.2584390 0.1287915 0.3082676 0.0997511 -1.5342091 -0.2966731 0.2813988 -0.4291111 -1.4287849 22 O -1.2584390 0.1287915 -0.3082676 0.0997511 -1.5342091 0.2966731 -0.2813988 0.4291111 -1.4287849 23 O -1.2584390 -0.1287915 -0.3082676 -0.0997511 -1.5342091 -0.2966731 -0.2813988 -0.4291111 -1.4287849 24 O -1.2584390 -0.1287915 0.3082676 -0.0997511 -1.5342091 0.2966731 0.2813988 0.4291111 -1.4287849 25 O -2.6425252 -0.0310037 -0.0565305 0.0424836 -1.0133227 -0.0978925 -0.1010354 -0.1665397 -1.0809098 26 O -2.6425252 -0.0310037 0.0565305 0.0424836 -1.0133227 0.0978925 0.1010354 0.1665397 -1.0809098 27 O -2.6425252 0.0310037 0.0565305 -0.0424836 -1.0133227 -0.0978925 0.1010354 -0.1665397 -1.0809098 28 O -2.6425252 0.0310037 -0.0565305 -0.0424836 -1.0133227 0.0978925 -0.1010354 0.1665397 -1.0809098 29 O -2.6425252 -0.0310037 -0.0565305 0.0424836 -1.0133227 -0.0978925 -0.1010354 -0.1665397 -1.0809098 30 O -2.6425252 -0.0310037 0.0565305 0.0424836 -1.0133227 0.0978925 0.1010354 0.1665397 -1.0809098 31 O -2.6425252 0.0310037 0.0565305 -0.0424836 -1.0133227 -0.0978925 0.1010354 -0.1665397 -1.0809098 32 O -2.6425252 0.0310037 -0.0565305 -0.0424836 -1.0133227 0.0978925 -0.1010354 0.1665397 -1.0809098 33 O -1.3970190 -0.0840984 0.4996376 -0.1150080 -1.2846212 0.1783125 0.4542265 0.0957029 -1.7819608 34 O -1.3970190 -0.0840984 -0.4996376 -0.1150080 -1.2846212 -0.1783125 -0.4542265 -0.0957029 -1.7819608 35 O -1.3970190 0.0840984 -0.4996376 0.1150080 -1.2846212 0.1783125 -0.4542265 0.0957029 -1.7819608 36 O -1.3970190 0.0840984 0.4996376 0.1150080 -1.2846212 -0.1783125 0.4542265 -0.0957029 -1.7819608 37 O -1.3970190 -0.0840984 0.4996376 -0.1150080 -1.2846212 0.1783125 0.4542265 0.0957029 -1.7819608 38 O -1.3970190 -0.0840984 -0.4996376 -0.1150080 -1.2846212 -0.1783125 -0.4542265 -0.0957029 -1.7819608 39 O -1.3970190 0.0840984 -0.4996376 0.1150080 -1.2846212 0.1783125 -0.4542265 0.0957029 -1.7819608 40 O -1.3970190 0.0840984 0.4996376 0.1150080 -1.2846212 -0.1783125 0.4542265 -0.0957029 -1.7819608 41 O -1.3481949 0.1447811 -0.6792141 0.0605432 -0.9286745 0.0649163 -0.7666089 0.1557104 -2.6016163 42 O -1.3481949 0.1447811 0.6792141 0.0605432 -0.9286745 -0.0649163 0.7666089 -0.1557104 -2.6016163 43 O -1.3481949 -0.1447811 0.6792141 -0.0605432 -0.9286745 0.0649163 0.7666089 0.1557104 -2.6016163 44 O -1.3481949 -0.1447811 -0.6792141 -0.0605432 -0.9286745 -0.0649163 -0.7666089 -0.1557104 -2.6016163 45 O -1.3481949 0.1447811 -0.6792141 0.0605432 -0.9286745 0.0649163 -0.7666089 0.1557104 -2.6016163 46 O -1.3481949 0.1447811 0.6792141 0.0605432 -0.9286745 -0.0649163 0.7666089 -0.1557104 -2.6016163 47 O -1.3481949 -0.1447811 0.6792141 -0.0605432 -0.9286745 0.0649163 0.7666089 0.1557104 -2.6016163 48 O -1.3481949 -0.1447811 -0.6792141 -0.0605432 -0.9286745 -0.0649163 -0.7666089 -0.1557104 -2.6016163 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 4 9 ] 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: 0.46, Number of G-points: 293, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 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 0.860 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.292 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.597 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 6.010 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.060 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.136 ( 0.000 0.000 0.000) 0.000 6.151 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.180 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.773 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.084 ( 0.000 0.000 0.000) 0.000 12.611 ( 0.000 0.000 0.000) 0.000 12.622 ( 0.000 0.000 0.000) 0.000 12.654 ( 0.000 0.000 0.000) 0.000 12.724 ( 0.000 0.000 0.000) 0.000 12.829 ( 0.000 0.000 0.000) 0.000 12.839 ( 0.000 0.000 0.000) 0.000 12.898 ( 0.000 0.000 0.000) 0.000 12.962 ( 0.000 0.000 0.000) 0.000 13.576 ( 0.000 0.000 0.000) 0.000 13.633 ( 0.000 0.000 0.000) 0.000 13.672 ( 0.000 0.000 0.000) 0.000 13.698 ( 0.000 0.000 0.000) 0.000 13.858 ( 0.000 0.000 0.000) 0.000 13.897 ( 0.000 0.000 0.000) 0.000 14.318 ( 0.000 0.000 0.000) 0.000 14.400 ( 0.000 0.000 0.000) 0.000 16.979 ( 0.000 0.000 0.000) 0.000 17.003 ( 0.000 0.000 0.000) 0.000 17.159 ( 0.000 0.000 0.000) 0.000 17.220 ( 0.000 0.000 0.000) 0.000 17.270 ( 0.000 0.000 0.000) 0.000 17.275 ( 0.000 0.000 0.000) 0.000 17.292 ( 0.000 0.000 0.000) 0.000 17.355 ( 0.000 0.000 0.000) 0.000 17.369 ( 0.000 0.000 0.000) 0.000 17.386 ( 0.000 0.000 0.000) 0.000 17.514 ( 0.000 0.000 0.000) 0.000 17.613 ( 0.000 0.000 0.000) 0.000 17.770 ( 0.000 0.000 0.000) 0.000 17.792 ( 0.000 0.000 0.000) 0.000 17.818 ( 0.000 0.000 0.000) 0.000 17.869 ( 0.000 0.000 0.000) 0.000 18.490 ( 0.000 0.000 0.000) 0.000 18.552 ( 0.000 0.000 0.000) 0.000 18.674 ( 0.000 0.000 0.000) 0.000 18.689 ( 0.000 0.000 0.000) 0.000 18.833 ( 0.000 0.000 0.000) 0.000 19.000 ( 0.000 0.000 0.000) 0.000 19.016 ( 0.000 0.000 0.000) 0.000 19.016 ( 0.000 0.000 0.000) 0.000 28.182 ( 0.000 0.000 0.000) 0.000 28.186 ( 0.000 0.000 0.000) 0.000 28.187 ( 0.000 0.000 0.000) 0.000 28.197 ( 0.000 0.000 0.000) 0.000 28.201 ( 0.000 0.000 0.000) 0.000 28.202 ( 0.000 0.000 0.000) 0.000 28.281 ( 0.000 0.000 0.000) 0.000 28.284 ( 0.000 0.000 0.000) 0.000 31.110 ( 0.000 0.000 0.000) 0.000 31.211 ( 0.000 0.000 0.000) 0.000 31.307 ( 0.000 0.000 0.000) 0.000 31.332 ( 0.000 0.000 0.000) 0.000 31.344 ( 0.000 0.000 0.000) 0.000 31.488 ( 0.000 0.000 0.000) 0.000 31.515 ( 0.000 0.000 0.000) 0.000 31.579 ( 0.000 0.000 0.000) 0.000 31.626 ( 0.000 0.000 0.000) 0.000 31.644 ( 0.000 0.000 0.000) 0.000 31.763 ( 0.000 0.000 0.000) 0.000 31.781 ( 0.000 0.000 0.000) 0.000 31.840 ( 0.000 0.000 0.000) 0.000 31.853 ( 0.000 0.000 0.000) 0.000 32.025 ( 0.000 0.000 0.000) 0.000 32.031 ( 0.000 0.000 0.000) 0.000 32.096 ( 0.000 0.000 0.000) 0.000 32.143 ( 0.000 0.000 0.000) 0.000 32.149 ( 0.000 0.000 0.000) 0.000 32.360 ( 0.000 0.000 0.000) 0.000 32.723 ( 0.000 0.000 0.000) 0.000 33.090 ( 0.000 0.000 0.000) 0.000 33.899 ( 0.000 0.000 0.000) 0.000 34.480 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 17.903 0.000 0.000) 17.903 0.532 ( 23.991 0.000 0.000) 23.991 0.863 ( 37.936 0.000 0.000) 37.936 0.944 ( 6.703 0.000 0.000) 6.703 1.129 ( 10.613 0.000 0.000) 10.613 1.191 ( 11.689 0.000 0.000) 11.689 1.203 ( 10.194 0.000 0.000) 10.194 1.280 ( -11.101 0.000 0.000) 11.101 1.457 ( -5.004 0.000 0.000) 5.004 1.506 ( 0.150 0.000 0.000) 0.150 1.522 ( -0.173 0.000 0.000) 0.173 1.605 ( -9.069 0.000 0.000) 9.069 1.709 ( 9.089 0.000 0.000) 9.089 1.729 ( -5.608 0.000 0.000) 5.608 1.801 ( 1.244 0.000 0.000) 1.244 1.897 ( -0.838 0.000 0.000) 0.838 1.967 ( 0.166 0.000 0.000) 0.166 1.987 ( 2.970 0.000 0.000) 2.970 2.040 ( 2.559 0.000 0.000) 2.559 2.140 ( -1.497 0.000 0.000) 1.497 2.249 ( -8.568 0.000 0.000) 8.568 2.263 ( -11.716 0.000 0.000) 11.716 2.311 ( 0.082 0.000 0.000) 0.082 2.354 ( -9.170 0.000 0.000) 9.170 2.660 ( 15.348 0.000 0.000) 15.348 2.929 ( 9.723 0.000 0.000) 9.723 3.513 ( -5.665 0.000 0.000) 5.665 3.630 ( -5.453 0.000 0.000) 5.453 4.063 ( 11.199 0.000 0.000) 11.199 4.188 ( 2.069 0.000 0.000) 2.069 4.229 ( 2.244 0.000 0.000) 2.244 4.279 ( -2.906 0.000 0.000) 2.906 4.286 ( -0.411 0.000 0.000) 0.411 4.300 ( 16.599 0.000 0.000) 16.599 4.456 ( 0.844 0.000 0.000) 0.844 4.497 ( 1.765 0.000 0.000) 1.765 4.543 ( 1.381 0.000 0.000) 1.381 4.636 ( -3.819 0.000 0.000) 3.819 4.864 ( -3.693 0.000 0.000) 3.693 4.914 ( -2.455 0.000 0.000) 2.455 4.916 ( -5.799 0.000 0.000) 5.799 4.988 ( -4.845 0.000 0.000) 4.845 5.001 ( -2.847 0.000 0.000) 2.847 5.157 ( 4.163 0.000 0.000) 4.163 5.223 ( 4.158 0.000 0.000) 4.158 5.252 ( 0.082 0.000 0.000) 0.082 5.365 ( -5.068 0.000 0.000) 5.068 5.446 ( 1.619 0.000 0.000) 1.619 5.493 ( 1.098 0.000 0.000) 1.098 5.681 ( 6.788 0.000 0.000) 6.788 5.701 ( 4.531 0.000 0.000) 4.531 5.806 ( -1.280 0.000 0.000) 1.280 5.869 ( -0.105 0.000 0.000) 0.105 5.954 ( -3.305 0.000 0.000) 3.305 6.004 ( -1.060 0.000 0.000) 1.060 6.016 ( 0.629 0.000 0.000) 0.629 6.035 ( -1.238 0.000 0.000) 1.238 6.052 ( -3.712 0.000 0.000) 3.712 6.107 ( -5.151 0.000 0.000) 5.151 6.172 ( -10.329 0.000 0.000) 10.329 6.208 ( 3.142 0.000 0.000) 3.142 6.318 ( 0.109 0.000 0.000) 0.109 6.327 ( 7.940 0.000 0.000) 7.940 6.496 ( -1.816 0.000 0.000) 1.816 6.524 ( 1.956 0.000 0.000) 1.956 6.760 ( -5.026 0.000 0.000) 5.026 6.772 ( -3.809 0.000 0.000) 3.809 6.802 ( 3.836 0.000 0.000) 3.836 6.830 ( -6.751 0.000 0.000) 6.751 7.062 ( 3.988 0.000 0.000) 3.988 7.273 ( 11.021 0.000 0.000) 11.021 7.734 ( -2.826 0.000 0.000) 2.826 12.644 ( 2.824 0.000 0.000) 2.824 12.667 ( 1.120 0.000 0.000) 1.120 12.724 ( 0.731 0.000 0.000) 0.731 12.729 ( 0.386 0.000 0.000) 0.386 12.817 ( -1.033 0.000 0.000) 1.033 12.848 ( 0.862 0.000 0.000) 0.862 12.882 ( -1.501 0.000 0.000) 1.501 12.949 ( -1.182 0.000 0.000) 1.182 13.582 ( 0.512 0.000 0.000) 0.512 13.637 ( 0.316 0.000 0.000) 0.316 13.653 ( -1.447 0.000 0.000) 1.447 13.686 ( -0.950 0.000 0.000) 0.950 13.912 ( 4.773 0.000 0.000) 4.773 14.000 ( 3.885 0.000 0.000) 3.885 14.280 ( -3.626 0.000 0.000) 3.626 14.356 ( -4.052 0.000 0.000) 4.052 17.006 ( 2.397 0.000 0.000) 2.397 17.101 ( 1.201 0.000 0.000) 1.201 17.154 ( -0.659 0.000 0.000) 0.659 17.210 ( -0.619 0.000 0.000) 0.619 17.240 ( -2.122 0.000 0.000) 2.122 17.282 ( -1.191 0.000 0.000) 1.191 17.292 ( 0.955 0.000 0.000) 0.955 17.367 ( 0.209 0.000 0.000) 0.209 17.372 ( -1.194 0.000 0.000) 1.194 17.493 ( -1.850 0.000 0.000) 1.850 17.615 ( 0.203 0.000 0.000) 0.203 17.651 ( -0.573 0.000 0.000) 0.573 17.779 ( 0.793 0.000 0.000) 0.793 17.807 ( 1.279 0.000 0.000) 1.279 17.819 ( 0.000 0.000 0.000) 0.000 17.867 ( -0.239 0.000 0.000) 0.239 18.508 ( 1.947 0.000 0.000) 1.947 18.571 ( 1.779 0.000 0.000) 1.779 18.687 ( -0.339 0.000 0.000) 0.339 18.707 ( 2.914 0.000 0.000) 2.914 18.857 ( 2.196 0.000 0.000) 2.196 18.909 ( -7.756 0.000 0.000) 7.756 18.961 ( -3.753 0.000 0.000) 3.753 19.034 ( -0.887 0.000 0.000) 0.887 28.138 ( -1.776 0.000 0.000) 1.776 28.147 ( -1.595 0.000 0.000) 1.595 28.169 ( -2.333 0.000 0.000) 2.333 28.173 ( -2.029 0.000 0.000) 2.029 28.239 ( 2.448 0.000 0.000) 2.448 28.249 ( 2.678 0.000 0.000) 2.678 28.293 ( 0.695 0.000 0.000) 0.695 28.305 ( 1.213 0.000 0.000) 1.213 31.119 ( 0.911 0.000 0.000) 0.911 31.228 ( 1.619 0.000 0.000) 1.619 31.276 ( -3.392 0.000 0.000) 3.392 31.327 ( 1.854 0.000 0.000) 1.854 31.363 ( 1.810 0.000 0.000) 1.810 31.424 ( -5.000 0.000 0.000) 5.000 31.495 ( -1.832 0.000 0.000) 1.832 31.633 ( 6.371 0.000 0.000) 6.371 31.667 ( -5.862 0.000 0.000) 5.862 31.812 ( 1.369 0.000 0.000) 1.369 31.841 ( 0.042 0.000 0.000) 0.042 31.844 ( -0.867 0.000 0.000) 0.867 31.984 ( 21.121 0.000 0.000) 21.121 32.026 ( 0.072 0.000 0.000) 0.072 32.042 ( 1.002 0.000 0.000) 1.002 32.065 ( -2.091 0.000 0.000) 2.091 32.125 ( -0.938 0.000 0.000) 0.938 32.222 ( 10.298 0.000 0.000) 10.298 32.336 ( -2.253 0.000 0.000) 2.253 32.766 ( 3.994 0.000 0.000) 3.994 33.050 ( -0.754 0.000 0.000) 0.754 33.770 ( -12.428 0.000 0.000) 12.428 34.387 ( 0.927 0.000 0.000) 0.927 34.470 ( -0.888 0.000 0.000) 0.888 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 19.316 0.000 0.000) 19.316 0.941 ( 11.544 0.000 0.000) 11.544 1.076 ( 4.527 0.000 0.000) 4.527 1.122 ( -2.378 0.000 0.000) 2.378 1.174 ( -4.654 0.000 0.000) 4.654 1.221 ( -6.597 0.000 0.000) 6.597 1.329 ( -11.392 0.000 0.000) 11.392 1.340 ( -5.402 0.000 0.000) 5.402 1.496 ( 20.185 0.000 0.000) 20.185 1.519 ( 0.279 0.000 0.000) 0.279 1.522 ( 0.023 0.000 0.000) 0.023 1.523 ( 17.059 0.000 0.000) 17.059 1.692 ( 1.793 0.000 0.000) 1.793 1.858 ( -1.820 0.000 0.000) 1.820 1.868 ( 5.528 0.000 0.000) 5.528 1.884 ( 0.967 0.000 0.000) 0.967 1.938 ( -3.268 0.000 0.000) 3.268 2.009 ( -5.859 0.000 0.000) 5.859 2.027 ( 2.083 0.000 0.000) 2.083 2.036 ( -10.115 0.000 0.000) 10.115 2.082 ( -2.803 0.000 0.000) 2.803 2.148 ( -10.174 0.000 0.000) 10.174 2.305 ( 13.201 0.000 0.000) 13.201 2.394 ( 3.734 0.000 0.000) 3.734 2.947 ( 13.428 0.000 0.000) 13.428 3.155 ( 12.054 0.000 0.000) 12.054 3.266 ( -15.912 0.000 0.000) 15.912 3.423 ( -12.776 0.000 0.000) 12.776 4.222 ( 0.776 0.000 0.000) 0.776 4.232 ( -1.041 0.000 0.000) 1.041 4.272 ( 1.393 0.000 0.000) 1.393 4.282 ( 0.019 0.000 0.000) 0.019 4.379 ( 13.261 0.000 0.000) 13.261 4.480 ( -2.236 0.000 0.000) 2.236 4.503 ( 6.913 0.000 0.000) 6.913 4.557 ( 1.680 0.000 0.000) 1.680 4.582 ( -1.405 0.000 0.000) 1.405 4.756 ( 20.753 0.000 0.000) 20.753 4.782 ( -8.648 0.000 0.000) 8.648 4.821 ( -2.592 0.000 0.000) 2.592 4.842 ( -7.861 0.000 0.000) 7.861 4.866 ( -1.537 0.000 0.000) 1.537 4.899 ( -1.708 0.000 0.000) 1.708 5.144 ( -11.129 0.000 0.000) 11.129 5.226 ( 2.751 0.000 0.000) 2.751 5.283 ( -2.864 0.000 0.000) 2.864 5.328 ( 6.052 0.000 0.000) 6.052 5.451 ( -3.417 0.000 0.000) 3.417 5.607 ( 8.615 0.000 0.000) 8.615 5.764 ( -3.897 0.000 0.000) 3.897 5.768 ( 2.299 0.000 0.000) 2.299 5.803 ( 3.437 0.000 0.000) 3.437 5.836 ( -5.996 0.000 0.000) 5.996 5.858 ( -1.393 0.000 0.000) 1.393 5.920 ( -4.119 0.000 0.000) 4.119 5.954 ( -6.340 0.000 0.000) 6.340 6.013 ( -0.458 0.000 0.000) 0.458 6.015 ( -0.607 0.000 0.000) 0.607 6.042 ( 0.545 0.000 0.000) 0.545 6.045 ( -0.391 0.000 0.000) 0.391 6.282 ( 3.786 0.000 0.000) 3.786 6.355 ( -2.750 0.000 0.000) 2.750 6.363 ( 3.559 0.000 0.000) 3.559 6.441 ( -3.453 0.000 0.000) 3.453 6.603 ( 3.351 0.000 0.000) 3.351 6.669 ( -3.563 0.000 0.000) 3.563 6.704 ( -1.536 0.000 0.000) 1.536 6.726 ( -3.299 0.000 0.000) 3.299 6.960 ( 9.250 0.000 0.000) 9.250 7.088 ( -2.261 0.000 0.000) 2.261 7.485 ( 9.050 0.000 0.000) 9.050 7.643 ( -5.997 0.000 0.000) 5.997 12.696 ( 1.409 0.000 0.000) 1.409 12.701 ( 1.650 0.000 0.000) 1.650 12.737 ( 0.307 0.000 0.000) 0.307 12.737 ( 0.356 0.000 0.000) 0.356 12.801 ( 0.270 0.000 0.000) 0.270 12.838 ( -2.484 0.000 0.000) 2.484 12.876 ( 1.736 0.000 0.000) 1.736 12.916 ( -1.911 0.000 0.000) 1.911 13.597 ( 0.989 0.000 0.000) 0.989 13.622 ( -1.387 0.000 0.000) 1.387 13.647 ( 0.682 0.000 0.000) 0.682 13.665 ( -1.013 0.000 0.000) 1.013 14.036 ( 6.714 0.000 0.000) 6.714 14.108 ( 6.199 0.000 0.000) 6.199 14.175 ( -6.175 0.000 0.000) 6.175 14.243 ( -6.360 0.000 0.000) 6.360 17.066 ( 2.997 0.000 0.000) 2.997 17.123 ( -2.310 0.000 0.000) 2.310 17.137 ( 2.195 0.000 0.000) 2.195 17.188 ( -2.643 0.000 0.000) 2.643 17.211 ( 0.922 0.000 0.000) 0.922 17.244 ( -2.025 0.000 0.000) 2.025 17.315 ( 1.240 0.000 0.000) 1.240 17.343 ( -1.445 0.000 0.000) 1.445 17.391 ( 2.059 0.000 0.000) 2.059 17.443 ( -2.726 0.000 0.000) 2.726 17.623 ( 0.544 0.000 0.000) 0.544 17.637 ( -0.743 0.000 0.000) 0.743 17.798 ( 0.966 0.000 0.000) 0.966 17.814 ( -0.527 0.000 0.000) 0.527 17.836 ( 1.316 0.000 0.000) 1.316 17.857 ( -0.726 0.000 0.000) 0.726 18.580 ( 4.992 0.000 0.000) 4.992 18.617 ( 2.249 0.000 0.000) 2.249 18.669 ( -1.388 0.000 0.000) 1.388 18.731 ( -8.145 0.000 0.000) 8.145 18.783 ( 4.186 0.000 0.000) 4.186 18.874 ( -4.402 0.000 0.000) 4.402 18.919 ( 3.530 0.000 0.000) 3.530 18.991 ( -3.025 0.000 0.000) 3.025 28.115 ( -0.296 0.000 0.000) 0.296 28.127 ( -1.409 0.000 0.000) 1.409 28.128 ( -0.253 0.000 0.000) 0.253 28.137 ( -1.177 0.000 0.000) 1.177 28.281 ( 1.510 0.000 0.000) 1.510 28.297 ( 1.776 0.000 0.000) 1.776 28.299 ( -0.240 0.000 0.000) 0.240 28.318 ( -0.159 0.000 0.000) 0.159 31.151 ( 2.125 0.000 0.000) 2.125 31.207 ( -3.152 0.000 0.000) 3.152 31.274 ( 2.643 0.000 0.000) 2.643 31.337 ( -3.469 0.000 0.000) 3.469 31.380 ( 3.038 0.000 0.000) 3.038 31.423 ( 4.030 0.000 0.000) 4.030 31.444 ( -2.909 0.000 0.000) 2.909 31.533 ( -6.329 0.000 0.000) 6.329 31.747 ( 4.340 0.000 0.000) 4.340 31.814 ( -2.191 0.000 0.000) 2.191 31.832 ( 0.606 0.000 0.000) 0.606 31.840 ( -0.167 0.000 0.000) 0.167 32.028 ( 0.094 0.000 0.000) 0.094 32.035 ( -0.742 0.000 0.000) 0.742 32.070 ( 1.517 0.000 0.000) 1.517 32.101 ( -1.371 0.000 0.000) 1.371 32.185 ( 4.470 0.000 0.000) 4.470 32.271 ( -3.801 0.000 0.000) 3.801 32.771 ( 32.664 0.000 0.000) 32.664 32.876 ( 6.110 0.000 0.000) 6.110 32.995 ( -4.583 0.000 0.000) 4.583 33.383 ( -24.550 0.000 0.000) 24.550 34.413 ( 1.489 0.000 0.000) 1.489 34.445 ( -1.439 0.000 0.000) 1.439 ======================= Grid point 5 (4/45) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.000 17.213 0.000) 17.213 0.318 ( 0.000 17.433 0.000) 17.433 0.487 ( 0.000 26.684 0.000) 26.684 0.833 ( 0.000 -7.880 0.000) 7.880 0.861 ( 0.000 -11.128 0.000) 11.128 0.941 ( 0.000 0.830 0.000) 0.830 1.063 ( 0.000 -1.840 0.000) 1.840 1.323 ( 0.000 -17.527 0.000) 17.527 1.502 ( 0.000 0.079 0.000) 0.079 1.507 ( 0.000 -0.253 0.000) 0.253 1.568 ( 0.000 6.036 0.000) 6.036 1.605 ( 0.000 6.427 0.000) 6.427 1.673 ( 0.000 -1.088 0.000) 1.088 1.749 ( 0.000 -4.827 0.000) 4.827 1.763 ( 0.000 -3.595 0.000) 3.595 1.809 ( 0.000 -3.474 0.000) 3.474 1.977 ( 0.000 3.231 0.000) 3.231 1.986 ( 0.000 2.261 0.000) 2.261 2.253 ( 0.000 0.681 0.000) 0.681 2.268 ( 0.000 2.033 0.000) 2.033 2.336 ( 0.000 3.888 0.000) 3.888 2.368 ( 0.000 1.432 0.000) 1.432 2.409 ( 0.000 -0.588 0.000) 0.588 2.451 ( 0.000 -2.100 0.000) 2.100 2.454 ( 0.000 3.918 0.000) 3.918 2.694 ( 0.000 -4.811 0.000) 4.811 3.547 ( 0.000 1.982 0.000) 1.982 3.636 ( 0.000 -1.952 0.000) 1.952 3.992 ( 0.000 2.307 0.000) 2.307 4.104 ( 0.000 -2.689 0.000) 2.689 4.171 ( 0.000 0.807 0.000) 0.807 4.200 ( 0.000 -0.531 0.000) 0.531 4.295 ( 0.000 0.267 0.000) 0.267 4.312 ( 0.000 -0.500 0.000) 0.500 4.452 ( 0.000 0.317 0.000) 0.317 4.459 ( 0.000 1.319 0.000) 1.319 4.461 ( 0.000 -0.112 0.000) 0.112 4.517 ( 0.000 -1.229 0.000) 1.229 4.928 ( 0.000 0.322 0.000) 0.322 4.944 ( 0.000 -0.345 0.000) 0.345 5.006 ( 0.000 0.388 0.000) 0.388 5.021 ( 0.000 -0.268 0.000) 0.268 5.025 ( 0.000 -0.103 0.000) 0.103 5.035 ( 0.000 -0.970 0.000) 0.970 5.097 ( 0.000 2.108 0.000) 2.108 5.157 ( 0.000 -0.953 0.000) 0.953 5.419 ( 0.000 0.181 0.000) 0.181 5.429 ( 0.000 -0.236 0.000) 0.236 5.558 ( 0.000 0.759 0.000) 0.759 5.594 ( 0.000 -0.823 0.000) 0.823 5.827 ( 0.000 0.696 0.000) 0.696 5.861 ( 0.000 -0.855 0.000) 0.855 5.993 ( 0.000 1.009 0.000) 1.009 6.010 ( 0.000 0.016 0.000) 0.016 6.019 ( 0.000 0.634 0.000) 0.634 6.052 ( 0.000 -0.811 0.000) 0.811 6.116 ( 0.000 0.401 0.000) 0.401 6.120 ( 0.000 0.314 0.000) 0.314 6.133 ( 0.000 -0.361 0.000) 0.361 6.140 ( 0.000 -0.719 0.000) 0.719 6.185 ( 0.000 2.310 0.000) 2.310 6.306 ( 0.000 -2.980 0.000) 2.980 6.325 ( 0.000 0.392 0.000) 0.392 6.330 ( 0.000 0.193 0.000) 0.193 6.533 ( 0.000 -0.071 0.000) 0.071 6.540 ( 0.000 -0.432 0.000) 0.432 6.780 ( 0.000 0.751 0.000) 0.751 6.812 ( 0.000 -0.655 0.000) 0.655 6.859 ( 0.000 1.991 0.000) 1.991 6.952 ( 0.000 -2.071 0.000) 2.071 7.004 ( 0.000 1.665 0.000) 1.665 7.071 ( 0.000 -1.343 0.000) 1.343 12.613 ( 0.000 0.164 0.000) 0.164 12.620 ( 0.000 -0.168 0.000) 0.168 12.664 ( 0.000 1.008 0.000) 1.008 12.713 ( 0.000 -1.191 0.000) 1.191 12.831 ( 0.000 0.170 0.000) 0.170 12.838 ( 0.000 -0.152 0.000) 0.152 12.909 ( 0.000 1.146 0.000) 1.146 12.954 ( 0.000 -0.860 0.000) 0.860 13.584 ( 0.000 0.809 0.000) 0.809 13.624 ( 0.000 -0.971 0.000) 0.971 13.675 ( 0.000 0.359 0.000) 0.359 13.693 ( 0.000 -0.454 0.000) 0.454 13.873 ( 0.000 0.482 0.000) 0.482 13.893 ( 0.000 -0.395 0.000) 0.395 14.331 ( 0.000 1.309 0.000) 1.309 14.388 ( 0.000 -1.215 0.000) 1.215 16.991 ( 0.000 0.220 0.000) 0.220 17.001 ( 0.000 -0.224 0.000) 0.224 17.169 ( 0.000 0.997 0.000) 0.997 17.212 ( 0.000 -0.854 0.000) 0.854 17.270 ( 0.000 -0.021 0.000) 0.021 17.272 ( 0.000 -0.182 0.000) 0.182 17.345 ( 0.000 0.165 0.000) 0.165 17.353 ( 0.000 -0.207 0.000) 0.207 17.372 ( 0.000 0.283 0.000) 0.283 17.383 ( 0.000 -0.244 0.000) 0.244 17.528 ( 0.000 1.469 0.000) 1.469 17.597 ( 0.000 -1.647 0.000) 1.647 17.773 ( 0.000 0.352 0.000) 0.352 17.789 ( 0.000 -0.337 0.000) 0.337 17.827 ( 0.000 0.908 0.000) 0.908 17.863 ( 0.000 -0.686 0.000) 0.686 18.508 ( 0.000 1.930 0.000) 1.930 18.618 ( 0.000 -3.613 0.000) 3.613 18.738 ( 0.000 2.907 0.000) 2.907 18.820 ( 0.000 -1.407 0.000) 1.407 18.984 ( 0.000 0.413 0.000) 0.413 18.999 ( 0.000 -0.144 0.000) 0.144 19.014 ( 0.000 -0.168 0.000) 0.168 19.015 ( 0.000 -0.109 0.000) 0.109 28.182 ( 0.000 -0.180 0.000) 0.180 28.182 ( 0.000 -0.060 0.000) 0.060 28.193 ( 0.000 0.299 0.000) 0.299 28.197 ( 0.000 -0.010 0.000) 0.010 28.202 ( 0.000 0.002 0.000) 0.002 28.202 ( 0.000 -0.010 0.000) 0.010 28.282 ( 0.000 0.052 0.000) 0.052 28.284 ( 0.000 -0.042 0.000) 0.042 31.136 ( 0.000 2.680 0.000) 2.680 31.218 ( 0.000 0.364 0.000) 0.364 31.290 ( 0.000 -1.328 0.000) 1.328 31.328 ( 0.000 -1.668 0.000) 1.668 31.466 ( 0.000 0.989 0.000) 0.989 31.489 ( 0.000 -0.024 0.000) 0.024 31.516 ( 0.000 0.225 0.000) 0.225 31.574 ( 0.000 -3.074 0.000) 3.074 31.696 ( 0.000 3.088 0.000) 3.088 31.771 ( 0.000 -1.072 0.000) 1.072 31.775 ( 0.000 1.350 0.000) 1.350 31.842 ( 0.000 0.215 0.000) 0.215 31.847 ( 0.000 -1.767 0.000) 1.767 31.852 ( 0.000 -0.144 0.000) 0.144 32.030 ( 0.000 0.438 0.000) 0.438 32.034 ( 0.000 0.225 0.000) 0.225 32.104 ( 0.000 0.882 0.000) 0.882 32.137 ( 0.000 -0.600 0.000) 0.600 32.395 ( 0.000 4.039 0.000) 4.039 32.647 ( 0.000 -7.430 0.000) 7.430 33.088 ( 0.000 0.027 0.000) 0.027 33.090 ( 0.000 -0.021 0.000) 0.021 34.003 ( 0.000 10.440 0.000) 10.440 34.407 ( 0.000 -7.858 0.000) 7.858 ======================= Grid point 6 (5/45) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 11.096 10.145 0.000) 15.035 0.620 ( 20.804 8.976 0.000) 22.658 0.954 ( 8.105 -1.124 0.000) 8.182 0.970 ( 1.250 -15.532 0.000) 15.582 0.984 ( 32.393 11.720 0.000) 34.448 1.068 ( 12.030 -4.790 0.000) 12.948 1.156 ( 5.830 -3.248 0.000) 6.673 1.361 ( 6.069 -0.868 0.000) 6.130 1.486 ( -2.236 1.432 0.000) 2.655 1.530 ( 0.908 0.090 0.000) 0.913 1.581 ( 0.962 6.234 0.000) 6.307 1.590 ( -8.310 -0.706 0.000) 8.340 1.655 ( 3.988 -0.792 0.000) 4.066 1.683 ( -4.896 -4.002 0.000) 6.323 1.773 ( 1.449 -3.030 0.000) 3.359 1.858 ( -1.636 -4.297 0.000) 4.597 2.003 ( 0.373 3.340 0.000) 3.360 2.024 ( 3.467 2.731 0.000) 4.414 2.083 ( 0.887 3.355 0.000) 3.470 2.144 ( -2.068 0.056 0.000) 2.069 2.251 ( -9.264 0.237 0.000) 9.267 2.263 ( -10.900 -0.126 0.000) 10.901 2.306 ( -1.690 -0.336 0.000) 1.723 2.338 ( -8.666 -1.655 0.000) 8.823 2.697 ( 14.208 3.861 0.000) 14.724 2.877 ( 10.779 -4.836 0.000) 11.814 3.530 ( -5.661 1.787 0.000) 5.936 3.612 ( -5.518 -1.840 0.000) 5.817 4.097 ( 12.044 3.559 0.000) 12.558 4.195 ( 2.041 0.730 0.000) 2.167 4.223 ( 2.537 -0.698 0.000) 2.631 4.264 ( 15.477 -3.670 0.000) 15.906 4.279 ( -2.310 -0.019 0.000) 2.310 4.283 ( -0.911 -0.215 0.000) 0.936 4.469 ( 0.979 1.386 0.000) 1.697 4.514 ( 2.332 1.746 0.000) 2.913 4.530 ( 1.195 -1.359 0.000) 1.809 4.606 ( -0.268 -2.806 0.000) 2.819 4.874 ( -3.652 0.940 0.000) 3.771 4.909 ( -2.615 -0.627 0.000) 2.689 4.926 ( -5.541 1.008 0.000) 5.632 4.976 ( -4.811 -1.268 0.000) 4.975 5.010 ( -1.706 0.976 0.000) 1.965 5.126 ( 4.268 -7.142 0.000) 8.320 5.169 ( 3.902 1.153 0.000) 4.069 5.214 ( 3.950 -0.948 0.000) 4.062 5.403 ( -2.596 1.246 0.000) 2.879 5.431 ( 0.300 -0.768 0.000) 0.825 5.581 ( 1.102 4.790 0.000) 4.915 5.663 ( 6.324 -1.272 0.000) 6.451 5.776 ( -2.957 7.618 0.000) 8.171 5.815 ( -0.979 1.006 0.000) 1.403 5.859 ( -0.243 -0.997 0.000) 1.026 5.972 ( -2.474 1.730 0.000) 3.019 6.007 ( -1.981 0.023 0.000) 1.981 6.014 ( 0.356 -0.355 0.000) 0.503 6.026 ( -1.454 -1.022 0.000) 1.777 6.056 ( -4.268 0.634 0.000) 4.315 6.093 ( -6.962 -6.210 0.000) 9.329 6.098 ( -5.089 -0.942 0.000) 5.176 6.219 ( 2.803 1.242 0.000) 3.066 6.297 ( 0.635 -2.184 0.000) 2.275 6.402 ( 3.168 5.455 0.000) 6.308 6.488 ( -1.677 -0.843 0.000) 1.877 6.550 ( 4.264 3.491 0.000) 5.511 6.750 ( -3.202 -2.595 0.000) 4.121 6.770 ( -5.348 1.097 0.000) 5.460 6.820 ( -6.599 -1.114 0.000) 6.692 6.823 ( 6.070 2.563 0.000) 6.589 7.094 ( 4.991 3.315 0.000) 5.991 7.242 ( 9.946 -3.254 0.000) 10.465 7.306 ( 24.097 -31.159 0.000) 39.390 12.648 ( 2.985 0.507 0.000) 3.027 12.675 ( 1.062 0.937 0.000) 1.416 12.692 ( 3.184 -2.233 0.000) 3.889 12.719 ( 0.548 -1.019 0.000) 1.157 12.824 ( -0.756 0.524 0.000) 0.920 12.842 ( 0.577 -0.497 0.000) 0.762 12.893 ( -1.486 1.166 0.000) 1.889 12.940 ( -1.248 -0.933 0.000) 1.559 13.589 ( 0.493 0.785 0.000) 0.927 13.628 ( 0.356 -0.927 0.000) 0.994 13.658 ( -1.385 0.506 0.000) 1.474 13.680 ( -0.978 -0.566 0.000) 1.130 13.922 ( 4.710 0.926 0.000) 4.800 13.973 ( 5.219 -2.005 0.000) 5.590 14.291 ( -3.701 1.216 0.000) 3.895 14.345 ( -4.002 -1.146 0.000) 4.163 17.014 ( 2.484 0.805 0.000) 2.611 17.071 ( 2.897 -2.396 0.000) 3.759 17.163 ( -0.744 0.906 0.000) 1.172 17.201 ( -0.955 -0.851 0.000) 1.279 17.248 ( -1.357 0.782 0.000) 1.567 17.283 ( 0.649 -0.868 0.000) 1.084 17.301 ( -1.518 1.818 0.000) 2.368 17.360 ( -1.126 -0.828 0.000) 1.398 17.378 ( 0.466 0.796 0.000) 0.922 17.501 ( 5.844 -8.749 0.000) 10.521 17.510 ( -1.651 1.738 0.000) 2.397 17.595 ( -0.204 -2.066 0.000) 2.076 17.783 ( 0.843 0.392 0.000) 0.930 17.800 ( 1.103 -0.453 0.000) 1.192 17.828 ( -0.066 0.830 0.000) 0.832 17.861 ( -0.232 -0.666 0.000) 0.705 18.525 ( 1.793 1.810 0.000) 2.547 18.631 ( 1.007 -3.612 0.000) 3.750 18.746 ( -9.041 10.548 0.000) 13.892 18.757 ( 1.819 3.088 0.000) 3.584 18.844 ( 2.152 -1.440 0.000) 2.590 18.901 ( -8.093 -0.960 0.000) 8.150 18.967 ( -3.333 0.725 0.000) 3.410 19.019 ( -1.115 -1.507 0.000) 1.875 28.139 ( -1.733 0.150 0.000) 1.740 28.146 ( -1.605 -0.137 0.000) 1.611 28.170 ( -2.315 0.061 0.000) 2.316 28.172 ( -2.088 -0.060 0.000) 2.089 28.240 ( 2.457 0.165 0.000) 2.462 28.247 ( 2.623 -0.140 0.000) 2.627 28.294 ( 0.734 0.093 0.000) 0.740 28.301 ( 1.159 -0.300 0.000) 1.197 31.146 ( 0.985 2.763 0.000) 2.934 31.234 ( 1.419 0.091 0.000) 1.422 31.310 ( 1.896 -1.242 0.000) 2.267 31.314 ( -4.391 3.015 0.000) 5.326 31.347 ( 1.825 -1.629 0.000) 2.446 31.402 ( -3.643 -1.973 0.000) 4.143 31.533 ( -5.575 3.628 0.000) 6.652 31.652 ( -6.460 -1.761 0.000) 6.696 31.669 ( 6.778 3.421 0.000) 7.592 31.784 ( 4.022 -2.632 0.000) 4.807 31.842 ( -0.075 0.193 0.000) 0.207 31.848 ( -0.439 0.161 0.000) 0.467 32.008 ( 18.388 2.698 0.000) 18.585 32.032 ( 0.190 0.594 0.000) 0.623 32.044 ( 0.898 0.098 0.000) 0.903 32.078 ( -1.167 1.212 0.000) 1.683 32.119 ( -1.116 -0.703 0.000) 1.319 32.175 ( 13.481 -4.649 0.000) 14.260 32.376 ( -1.895 4.556 0.000) 4.934 32.671 ( 2.018 -9.115 0.000) 9.336 33.112 ( 4.252 7.088 0.000) 8.265 33.821 ( 29.645 -39.241 0.000) 49.180 33.899 ( -9.890 12.750 0.000) 16.136 34.382 ( -2.312 -9.422 0.000) 9.701 ======================= Grid point 7 (6/45) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 16.943 0.985 0.000) 16.972 0.963 ( 2.234 -10.276 0.000) 10.516 0.971 ( 4.811 2.796 0.000) 5.565 1.075 ( 3.190 -0.309 0.000) 3.204 1.142 ( -3.922 -1.552 0.000) 4.218 1.333 ( -9.505 4.139 0.000) 10.367 1.361 ( 10.515 -9.209 0.000) 13.977 1.390 ( -3.998 5.871 0.000) 7.103 1.399 ( -2.411 6.334 0.000) 6.777 1.485 ( 0.829 0.200 0.000) 0.852 1.586 ( 14.496 6.529 0.000) 15.898 1.616 ( 3.107 -1.373 0.000) 3.396 1.691 ( 7.233 3.025 0.000) 7.840 1.777 ( -2.784 -8.631 0.000) 9.069 1.834 ( 6.674 -3.851 0.000) 7.705 1.842 ( 5.144 -2.801 0.000) 5.857 1.928 ( -7.007 2.225 0.000) 7.352 1.995 ( -9.716 -0.457 0.000) 9.727 2.029 ( -10.428 -0.945 0.000) 10.471 2.067 ( -2.895 -0.860 0.000) 3.020 2.161 ( 0.970 5.882 0.000) 5.962 2.175 ( -3.603 4.967 0.000) 6.136 2.294 ( 10.881 -1.362 0.000) 10.966 2.365 ( 3.368 -3.187 0.000) 4.638 2.972 ( 13.438 2.766 0.000) 13.720 3.118 ( 12.661 -3.816 0.000) 13.223 3.288 ( -15.536 2.340 0.000) 15.712 3.398 ( -13.352 -2.553 0.000) 13.594 4.230 ( 0.872 0.787 0.000) 1.175 4.240 ( -0.837 0.792 0.000) 1.153 4.263 ( 1.350 -0.792 0.000) 1.565 4.274 ( -0.114 -0.827 0.000) 0.835 4.427 ( 12.004 4.748 0.000) 12.909 4.504 ( -1.989 2.248 0.000) 3.002 4.508 ( 7.092 0.504 0.000) 7.110 4.554 ( 3.419 0.002 0.000) 3.419 4.572 ( -1.542 -1.072 0.000) 1.878 4.705 ( 20.653 -5.305 0.000) 21.324 4.804 ( -5.334 1.967 0.000) 5.685 4.832 ( -2.598 1.126 0.000) 2.832 4.855 ( -3.047 -0.268 0.000) 3.058 4.868 ( -8.895 2.337 0.000) 9.196 4.886 ( -2.468 -1.362 0.000) 2.819 5.074 ( -9.871 -6.350 0.000) 11.737 5.239 ( 3.136 1.340 0.000) 3.411 5.308 ( 5.127 -1.956 0.000) 5.488 5.315 ( -4.428 2.584 0.000) 5.127 5.413 ( -3.494 -3.009 0.000) 4.611 5.675 ( 7.299 5.862 0.000) 9.362 5.773 ( 2.749 0.402 0.000) 2.778 5.788 ( -1.989 2.089 0.000) 2.885 5.798 ( 2.769 -0.258 0.000) 2.781 5.841 ( -2.448 -0.389 0.000) 2.479 5.866 ( -5.826 1.933 0.000) 6.138 5.896 ( -2.854 -2.823 0.000) 4.014 5.947 ( -6.352 -0.840 0.000) 6.407 6.012 ( -0.407 -0.015 0.000) 0.407 6.013 ( -0.310 -0.150 0.000) 0.345 6.030 ( -0.123 -1.117 0.000) 1.124 6.032 ( 0.136 -0.991 0.000) 1.000 6.291 ( 3.900 1.017 0.000) 4.030 6.348 ( 3.713 -1.516 0.000) 4.010 6.372 ( -3.596 1.618 0.000) 3.944 6.430 ( -3.680 -1.177 0.000) 3.863 6.622 ( 2.121 1.869 0.000) 2.827 6.676 ( -3.501 0.788 0.000) 3.588 6.692 ( -1.261 -1.338 0.000) 1.839 6.716 ( -3.331 -1.010 0.000) 3.481 7.029 ( 9.793 7.756 0.000) 12.492 7.144 ( -1.050 5.880 0.000) 5.973 7.423 ( 6.853 -6.522 0.000) 9.460 7.501 ( 0.309 -13.921 0.000) 13.924 12.702 ( 1.264 0.699 0.000) 1.444 12.706 ( 1.589 0.515 0.000) 1.670 12.731 ( 0.762 -0.624 0.000) 0.985 12.731 ( 0.495 -0.610 0.000) 0.786 12.814 ( 0.461 1.241 0.000) 1.324 12.851 ( -2.407 1.284 0.000) 2.728 12.865 ( 1.644 -1.123 0.000) 1.991 12.905 ( -1.997 -1.118 0.000) 2.289 13.604 ( 0.962 0.727 0.000) 1.206 13.628 ( -1.353 0.649 0.000) 1.501 13.639 ( 0.743 -0.817 0.000) 1.104 13.658 ( -1.062 -0.686 0.000) 1.264 14.046 ( 6.734 0.992 0.000) 6.807 14.095 ( 6.485 -1.269 0.000) 6.608 14.185 ( -6.232 1.061 0.000) 6.322 14.233 ( -6.370 -1.063 0.000) 6.458 17.074 ( 2.954 0.872 0.000) 3.081 17.122 ( 2.349 -1.385 0.000) 2.727 17.130 ( -2.317 0.767 0.000) 2.441 17.170 ( -2.105 -1.298 0.000) 2.473 17.235 ( 0.521 1.929 0.000) 1.999 17.263 ( -1.887 1.862 0.000) 2.651 17.302 ( 1.170 -1.313 0.000) 1.758 17.331 ( -1.496 -1.264 0.000) 1.958 17.409 ( 2.324 2.050 0.000) 3.098 17.463 ( -2.624 2.197 0.000) 3.423 17.570 ( 1.571 -6.078 0.000) 6.277 17.588 ( -0.458 -3.443 0.000) 3.474 17.803 ( 1.035 0.529 0.000) 1.162 17.821 ( -0.599 0.686 0.000) 0.911 17.828 ( 1.360 -0.679 0.000) 1.520 17.851 ( -0.765 -0.670 0.000) 1.017 18.590 ( 4.546 1.058 0.000) 4.667 18.648 ( 0.594 -1.802 0.000) 1.897 18.656 ( -1.445 3.316 0.000) 3.617 18.726 ( -7.668 -0.622 0.000) 7.693 18.812 ( 3.321 2.658 0.000) 4.254 18.889 ( -3.928 1.690 0.000) 4.276 18.904 ( 3.384 -1.669 0.000) 3.773 18.973 ( -3.009 -1.867 0.000) 3.541 28.117 ( -0.289 0.206 0.000) 0.355 28.126 ( -0.259 -0.165 0.000) 0.307 28.129 ( -1.365 0.164 0.000) 1.375 28.136 ( -1.193 -0.150 0.000) 1.203 28.283 ( 1.526 0.216 0.000) 1.542 28.294 ( 1.710 -0.272 0.000) 1.731 28.301 ( -0.205 0.206 0.000) 0.291 28.314 ( -0.118 -0.372 0.000) 0.390 31.179 ( 2.227 2.926 0.000) 3.677 31.237 ( -3.264 2.993 0.000) 4.429 31.274 ( 2.405 -0.419 0.000) 2.441 31.332 ( -3.093 -0.966 0.000) 3.240 31.366 ( 3.281 -0.922 0.000) 3.408 31.406 ( 3.916 -1.690 0.000) 4.265 31.440 ( -3.834 0.313 0.000) 3.847 31.513 ( -6.248 -2.053 0.000) 6.577 31.775 ( 3.567 2.428 0.000) 4.315 31.826 ( -1.532 1.006 0.000) 1.833 31.827 ( 1.067 -0.529 0.000) 1.191 31.841 ( -0.326 0.066 0.000) 0.332 32.037 ( 0.229 0.946 0.000) 0.974 32.045 ( -0.758 1.196 0.000) 1.416 32.068 ( 1.279 -0.316 0.000) 1.318 32.094 ( -1.183 -0.826 0.000) 1.443 32.225 ( 5.394 4.676 0.000) 7.138 32.318 ( -3.640 5.439 0.000) 6.544 32.573 ( 15.567 -13.551 0.000) 20.639 32.705 ( 0.053 -13.992 0.000) 13.992 33.264 ( 12.231 21.615 0.000) 24.835 33.606 ( -17.375 19.661 0.000) 26.239 34.175 ( 9.308 -23.565 0.000) 25.337 34.311 ( -4.636 -14.211 0.000) 14.948 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 -15.280 0.000) 15.280 0.607 ( 0.000 15.280 0.000) 15.280 0.615 ( 0.000 -15.600 0.000) 15.600 0.615 ( 0.000 15.600 0.000) 15.600 0.944 ( 0.000 -23.955 0.000) 23.955 0.944 ( 0.000 23.955 0.000) 23.955 1.006 ( 0.000 -4.287 0.000) 4.287 1.006 ( 0.000 4.287 0.000) 4.287 1.504 ( 0.000 -0.143 0.000) 0.143 1.504 ( 0.000 0.143 0.000) 0.143 1.678 ( 0.000 -5.700 0.000) 5.700 1.678 ( 0.000 5.700 0.000) 5.700 1.680 ( 0.000 -2.270 0.000) 2.270 1.680 ( 0.000 2.270 0.000) 2.270 1.722 ( 0.000 -6.081 0.000) 6.081 1.722 ( 0.000 6.081 0.000) 6.081 2.009 ( 0.000 -0.091 0.000) 0.091 2.009 ( 0.000 0.091 0.000) 0.091 2.268 ( 0.000 -0.806 0.000) 0.806 2.268 ( 0.000 0.806 0.000) 0.806 2.391 ( 0.000 -1.621 0.000) 1.621 2.391 ( 0.000 1.621 0.000) 1.621 2.406 ( 0.000 -2.646 0.000) 2.646 2.406 ( 0.000 2.646 0.000) 2.646 2.575 ( 0.000 -7.965 0.000) 7.965 2.575 ( 0.000 7.965 0.000) 7.965 3.592 ( 0.000 -2.776 0.000) 2.776 3.592 ( 0.000 2.776 0.000) 2.776 4.046 ( 0.000 -3.462 0.000) 3.462 4.046 ( 0.000 3.462 0.000) 3.462 4.187 ( 0.000 -0.892 0.000) 0.892 4.187 ( 0.000 0.892 0.000) 0.892 4.302 ( 0.000 -0.543 0.000) 0.543 4.302 ( 0.000 0.543 0.000) 0.543 4.458 ( 0.000 -0.303 0.000) 0.303 4.458 ( 0.000 0.303 0.000) 0.303 4.489 ( 0.000 -1.790 0.000) 1.790 4.489 ( 0.000 1.790 0.000) 1.790 4.936 ( 0.000 -0.470 0.000) 0.470 4.936 ( 0.000 0.470 0.000) 0.470 5.014 ( 0.000 -0.463 0.000) 0.463 5.014 ( 0.000 0.463 0.000) 0.463 5.025 ( 0.000 -0.208 0.000) 0.208 5.025 ( 0.000 0.208 0.000) 0.208 5.133 ( 0.000 -1.746 0.000) 1.746 5.133 ( 0.000 1.746 0.000) 1.746 5.424 ( 0.000 -0.295 0.000) 0.295 5.424 ( 0.000 0.295 0.000) 0.295 5.576 ( 0.000 -1.114 0.000) 1.114 5.576 ( 0.000 1.114 0.000) 1.114 5.843 ( 0.000 -1.038 0.000) 1.038 5.843 ( 0.000 1.038 0.000) 1.038 6.007 ( 0.000 -0.447 0.000) 0.447 6.007 ( 0.000 0.447 0.000) 0.447 6.035 ( 0.000 -1.003 0.000) 1.003 6.035 ( 0.000 1.003 0.000) 1.003 6.125 ( 0.000 -0.542 0.000) 0.542 6.125 ( 0.000 0.542 0.000) 0.542 6.128 ( 0.000 -0.571 0.000) 0.571 6.128 ( 0.000 0.571 0.000) 0.571 6.241 ( 0.000 -3.751 0.000) 3.751 6.241 ( 0.000 3.751 0.000) 3.751 6.331 ( 0.000 -0.161 0.000) 0.161 6.331 ( 0.000 0.161 0.000) 0.161 6.534 ( 0.000 -0.233 0.000) 0.233 6.534 ( 0.000 0.233 0.000) 0.233 6.797 ( 0.000 -0.981 0.000) 0.981 6.797 ( 0.000 0.981 0.000) 0.981 6.905 ( 0.000 -2.868 0.000) 2.868 6.905 ( 0.000 2.868 0.000) 2.868 7.039 ( 0.000 -2.091 0.000) 2.091 7.039 ( 0.000 2.091 0.000) 2.091 12.616 ( 0.000 -0.234 0.000) 0.234 12.616 ( 0.000 0.234 0.000) 0.234 12.687 ( 0.000 -1.507 0.000) 1.507 12.687 ( 0.000 1.507 0.000) 1.507 12.834 ( 0.000 -0.227 0.000) 0.227 12.834 ( 0.000 0.227 0.000) 0.227 12.933 ( 0.000 -1.370 0.000) 1.370 12.933 ( 0.000 1.370 0.000) 1.370 13.603 ( 0.000 -1.249 0.000) 1.249 13.603 ( 0.000 1.249 0.000) 1.249 13.684 ( 0.000 -0.566 0.000) 0.566 13.684 ( 0.000 0.566 0.000) 0.566 13.884 ( 0.000 -0.611 0.000) 0.611 13.884 ( 0.000 0.611 0.000) 0.611 14.360 ( 0.000 -1.775 0.000) 1.775 14.360 ( 0.000 1.775 0.000) 1.775 16.996 ( 0.000 -0.314 0.000) 0.314 16.996 ( 0.000 0.314 0.000) 0.314 17.191 ( 0.000 -1.364 0.000) 1.364 17.191 ( 0.000 1.364 0.000) 1.364 17.270 ( 0.000 -0.048 0.000) 0.048 17.270 ( 0.000 0.048 0.000) 0.048 17.349 ( 0.000 -0.253 0.000) 0.253 17.349 ( 0.000 0.253 0.000) 0.253 17.378 ( 0.000 -0.361 0.000) 0.361 17.378 ( 0.000 0.361 0.000) 0.361 17.561 ( 0.000 -2.147 0.000) 2.147 17.561 ( 0.000 2.147 0.000) 2.147 17.781 ( 0.000 -0.487 0.000) 0.487 17.781 ( 0.000 0.487 0.000) 0.487 17.846 ( 0.000 -1.086 0.000) 1.086 17.846 ( 0.000 1.086 0.000) 1.086 18.555 ( 0.000 -3.251 0.000) 3.251 18.555 ( 0.000 3.251 0.000) 3.251 18.786 ( 0.000 -2.391 0.000) 2.391 18.786 ( 0.000 2.391 0.000) 2.391 18.993 ( 0.000 -0.492 0.000) 0.492 18.993 ( 0.000 0.492 0.000) 0.492 19.013 ( 0.000 -0.057 0.000) 0.057 19.013 ( 0.000 0.057 0.000) 0.057 28.181 ( 0.000 -0.050 0.000) 0.050 28.181 ( 0.000 0.050 0.000) 0.050 28.197 ( 0.000 -0.085 0.000) 0.085 28.197 ( 0.000 0.085 0.000) 0.085 28.202 ( 0.000 -0.009 0.000) 0.009 28.202 ( 0.000 0.009 0.000) 0.009 28.283 ( 0.000 -0.067 0.000) 0.067 28.283 ( 0.000 0.067 0.000) 0.067 31.193 ( 0.000 -3.106 0.000) 3.106 31.193 ( 0.000 3.106 0.000) 3.106 31.294 ( 0.000 -1.733 0.000) 1.733 31.294 ( 0.000 1.733 0.000) 1.733 31.484 ( 0.000 -0.684 0.000) 0.684 31.484 ( 0.000 0.684 0.000) 0.684 31.530 ( 0.000 -1.608 0.000) 1.608 31.530 ( 0.000 1.608 0.000) 1.608 31.743 ( 0.000 -2.074 0.000) 2.074 31.743 ( 0.000 2.074 0.000) 2.074 31.809 ( 0.000 -2.267 0.000) 2.267 31.809 ( 0.000 2.267 0.000) 2.267 31.847 ( 0.000 -0.362 0.000) 0.362 31.847 ( 0.000 0.362 0.000) 0.362 32.036 ( 0.000 -0.100 0.000) 0.100 32.036 ( 0.000 0.100 0.000) 0.100 32.122 ( 0.000 -1.000 0.000) 1.000 32.122 ( 0.000 1.000 0.000) 1.000 32.503 ( 0.000 -7.693 0.000) 7.693 32.503 ( 0.000 7.693 0.000) 7.693 33.089 ( 0.000 -0.034 0.000) 0.034 33.089 ( 0.000 0.034 0.000) 0.034 34.219 ( 0.000 -12.385 0.000) 12.385 34.219 ( 0.000 12.385 0.000) 12.385 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 2.959 -15.543 0.000) 15.822 0.685 ( 2.959 15.543 0.000) 15.822 0.813 ( 16.066 -11.423 0.000) 19.713 0.813 ( 16.066 11.423 0.000) 19.713 1.087 ( 5.540 -4.178 0.000) 6.939 1.087 ( 5.540 4.178 0.000) 6.939 1.222 ( 22.284 -12.862 0.000) 25.729 1.222 ( 22.284 12.862 0.000) 25.729 1.499 ( 0.201 -1.207 0.000) 1.224 1.499 ( 0.201 1.207 0.000) 1.224 1.607 ( -6.524 -2.702 0.000) 7.062 1.607 ( -6.524 2.702 0.000) 7.062 1.697 ( 1.807 -5.232 0.000) 5.535 1.697 ( 1.807 5.232 0.000) 5.535 1.751 ( -2.657 -7.307 0.000) 7.775 1.751 ( -2.657 7.307 0.000) 7.775 2.047 ( 2.735 -0.748 0.000) 2.835 2.047 ( 2.735 0.748 0.000) 2.835 2.130 ( -1.060 -1.740 0.000) 2.037 2.130 ( -1.060 1.740 0.000) 2.037 2.258 ( -10.123 -0.390 0.000) 10.130 2.258 ( -10.123 0.390 0.000) 10.130 2.310 ( -6.048 -0.995 0.000) 6.130 2.310 ( -6.048 0.995 0.000) 6.130 2.783 ( 12.086 -5.325 0.000) 13.207 2.783 ( 12.086 5.325 0.000) 13.207 3.571 ( -5.619 -2.556 0.000) 6.173 3.571 ( -5.619 2.556 0.000) 6.173 4.177 ( 13.489 -4.928 0.000) 14.361 4.177 ( 13.489 4.928 0.000) 14.361 4.212 ( 2.595 -1.101 0.000) 2.819 4.212 ( 2.595 1.101 0.000) 2.819 4.280 ( -1.572 -0.144 0.000) 1.579 4.280 ( -1.572 0.144 0.000) 1.579 4.500 ( 1.022 -1.867 0.000) 2.129 4.500 ( 1.022 1.867 0.000) 2.129 4.554 ( 2.559 -2.676 0.000) 3.703 4.554 ( 2.559 2.676 0.000) 3.703 4.893 ( -3.115 -1.068 0.000) 3.293 4.893 ( -3.115 1.068 0.000) 3.293 4.949 ( -5.058 -1.531 0.000) 5.285 4.949 ( -5.058 1.531 0.000) 5.285 5.041 ( 1.412 -2.819 0.000) 3.153 5.041 ( 1.412 2.819 0.000) 3.153 5.193 ( 3.721 -1.397 0.000) 3.975 5.193 ( 3.721 1.397 0.000) 3.975 5.418 ( -0.888 -0.692 0.000) 1.126 5.418 ( -0.888 0.692 0.000) 1.126 5.635 ( 5.170 -1.946 0.000) 5.524 5.635 ( 5.170 1.946 0.000) 5.524 5.837 ( -0.514 -1.316 0.000) 1.413 5.837 ( -0.514 1.316 0.000) 1.413 5.928 ( -8.549 -8.165 0.000) 11.822 5.928 ( -8.549 8.165 0.000) 11.822 6.001 ( -0.741 -1.194 0.000) 1.405 6.001 ( -0.741 1.194 0.000) 1.405 6.029 ( -0.936 -1.227 0.000) 1.544 6.029 ( -0.936 1.227 0.000) 1.544 6.076 ( -5.012 -1.406 0.000) 5.205 6.076 ( -5.012 1.406 0.000) 5.205 6.253 ( 1.836 -2.426 0.000) 3.043 6.253 ( 1.836 2.426 0.000) 3.043 6.466 ( -1.239 -1.836 0.000) 2.215 6.466 ( -1.239 1.836 0.000) 2.215 6.662 ( 3.383 -7.412 0.000) 8.148 6.662 ( 3.383 7.412 0.000) 8.148 6.795 ( -6.052 -1.532 0.000) 6.243 6.795 ( -6.052 1.532 0.000) 6.243 6.925 ( 17.873 -11.103 0.000) 21.041 6.925 ( 17.873 11.103 0.000) 21.041 7.168 ( 7.429 -4.597 0.000) 8.736 7.168 ( 7.429 4.597 0.000) 8.736 12.663 ( 3.394 -1.141 0.000) 3.581 12.663 ( 3.394 1.141 0.000) 3.581 12.697 ( 0.854 -1.341 0.000) 1.590 12.697 ( 0.854 1.341 0.000) 1.590 12.833 ( -0.094 -0.497 0.000) 0.506 12.833 ( -0.094 0.497 0.000) 0.506 12.918 ( -1.391 -1.448 0.000) 2.008 12.918 ( -1.391 1.448 0.000) 2.008 13.607 ( 0.435 -1.203 0.000) 1.279 13.607 ( 0.435 1.203 0.000) 1.279 13.669 ( -1.166 -0.666 0.000) 1.342 13.669 ( -1.166 0.666 0.000) 1.342 13.943 ( 5.015 -1.396 0.000) 5.206 13.943 ( 5.015 1.396 0.000) 5.206 14.318 ( -3.863 -1.661 0.000) 4.205 14.318 ( -3.863 1.661 0.000) 4.205 17.035 ( 2.939 -1.561 0.000) 3.328 17.035 ( 2.939 1.561 0.000) 3.328 17.183 ( -0.959 -1.181 0.000) 1.521 17.183 ( -0.959 1.181 0.000) 1.521 17.265 ( -0.225 -1.079 0.000) 1.102 17.265 ( -0.225 1.079 0.000) 1.102 17.336 ( -1.411 -1.836 0.000) 2.315 17.336 ( -1.411 1.836 0.000) 2.315 17.406 ( 2.663 -2.717 0.000) 3.804 17.406 ( 2.663 2.717 0.000) 3.804 17.550 ( -1.033 -2.633 0.000) 2.829 17.550 ( -1.033 2.633 0.000) 2.829 17.791 ( 0.939 -0.541 0.000) 1.084 17.791 ( 0.939 0.541 0.000) 1.084 17.845 ( -0.178 -1.020 0.000) 1.035 17.845 ( -0.178 1.020 0.000) 1.035 18.570 ( 1.408 -3.118 0.000) 3.421 18.570 ( 1.408 3.118 0.000) 3.421 18.808 ( 2.004 -2.508 0.000) 3.210 18.808 ( 2.004 2.508 0.000) 3.210 18.865 ( -9.114 -3.574 0.000) 9.789 18.865 ( -9.114 3.574 0.000) 9.789 18.988 ( -2.143 -1.616 0.000) 2.684 18.988 ( -2.143 1.616 0.000) 2.684 28.143 ( -1.653 -0.213 0.000) 1.667 28.143 ( -1.653 0.213 0.000) 1.667 28.171 ( -2.213 -0.072 0.000) 2.215 28.171 ( -2.213 0.072 0.000) 2.215 28.244 ( 2.517 -0.211 0.000) 2.526 28.244 ( 2.517 0.211 0.000) 2.526 28.297 ( 0.896 -0.176 0.000) 0.913 28.297 ( 0.896 0.176 0.000) 0.913 31.204 ( 1.118 -3.214 0.000) 3.402 31.204 ( 1.118 3.214 0.000) 3.402 31.314 ( 1.916 -1.643 0.000) 2.524 31.314 ( 1.916 1.643 0.000) 2.524 31.362 ( -3.857 -2.434 0.000) 4.561 31.362 ( -3.857 2.434 0.000) 4.561 31.602 ( -7.097 -3.618 0.000) 7.966 31.602 ( -7.097 3.618 0.000) 7.966 31.731 ( 6.381 -3.250 0.000) 7.161 31.731 ( 6.381 3.250 0.000) 7.161 31.846 ( -0.119 -0.256 0.000) 0.282 31.846 ( -0.119 0.256 0.000) 0.282 32.042 ( 0.552 -0.354 0.000) 0.656 32.042 ( 0.552 0.354 0.000) 0.656 32.077 ( 13.084 -4.364 0.000) 13.792 32.077 ( 13.084 4.364 0.000) 13.792 32.105 ( 2.406 -1.105 0.000) 2.648 32.105 ( 2.406 1.105 0.000) 2.648 32.499 ( -0.513 -8.950 0.000) 8.965 32.499 ( -0.513 8.950 0.000) 8.965 33.323 ( 18.540 -17.834 0.000) 25.725 33.323 ( 18.540 17.834 0.000) 25.725 34.158 ( -5.767 -14.754 0.000) 15.841 34.158 ( -5.767 14.754 0.000) 15.841 ======================= Grid point 14 (9/45) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 10.054 -6.082 0.000) 11.750 0.811 ( 10.054 6.082 0.000) 11.750 1.028 ( -5.294 -3.588 0.000) 6.396 1.028 ( -5.294 3.588 0.000) 6.396 1.206 ( 11.299 -7.425 0.000) 13.520 1.206 ( 11.299 7.425 0.000) 13.520 1.397 ( -4.796 -3.335 0.000) 5.842 1.397 ( -4.796 3.335 0.000) 5.842 1.514 ( 0.729 -7.352 0.000) 7.388 1.514 ( 0.729 7.352 0.000) 7.388 1.607 ( -6.264 -9.553 0.000) 11.423 1.607 ( -6.264 9.553 0.000) 11.423 1.725 ( 15.239 -7.641 0.000) 17.047 1.725 ( 15.239 7.641 0.000) 17.047 1.776 ( 6.226 -4.589 0.000) 7.734 1.776 ( 6.226 4.589 0.000) 7.734 2.003 ( -7.591 -4.918 0.000) 9.045 2.003 ( -7.591 4.918 0.000) 9.045 2.006 ( -11.492 -1.351 0.000) 11.571 2.006 ( -11.492 1.351 0.000) 11.571 2.249 ( 6.021 -3.724 0.000) 7.079 2.249 ( 6.021 3.724 0.000) 7.079 2.283 ( 2.044 -5.813 0.000) 6.162 2.283 ( 2.044 5.813 0.000) 6.162 3.039 ( 13.331 -4.465 0.000) 14.059 3.039 ( 13.331 4.465 0.000) 14.059 3.342 ( -14.541 -3.417 0.000) 14.937 3.342 ( -14.541 3.417 0.000) 14.937 4.247 ( 1.100 -0.987 0.000) 1.478 4.247 ( 1.100 0.987 0.000) 1.478 4.257 ( -0.435 -1.025 0.000) 1.113 4.257 ( -0.435 1.025 0.000) 1.113 4.502 ( 4.554 -2.088 0.000) 5.009 4.502 ( 4.554 2.088 0.000) 5.009 4.545 ( -1.723 -2.019 0.000) 2.654 4.545 ( -1.723 2.019 0.000) 2.654 4.595 ( 17.272 -5.534 0.000) 18.137 4.595 ( 17.272 5.534 0.000) 18.137 4.836 ( -2.147 -1.480 0.000) 2.608 4.836 ( -2.147 1.480 0.000) 2.608 4.858 ( -2.823 -1.611 0.000) 3.251 4.858 ( -2.823 1.611 0.000) 3.251 4.953 ( -11.021 -6.453 0.000) 12.771 4.953 ( -11.021 6.453 0.000) 12.771 5.270 ( 3.937 -2.061 0.000) 4.444 5.270 ( 3.937 2.061 0.000) 4.444 5.362 ( -4.469 -2.709 0.000) 5.226 5.362 ( -4.469 2.709 0.000) 5.226 5.761 ( 5.860 -2.482 0.000) 6.364 5.761 ( 5.860 2.482 0.000) 6.364 5.821 ( -1.119 -1.536 0.000) 1.900 5.821 ( -1.119 1.536 0.000) 1.900 5.826 ( -0.450 -3.984 0.000) 4.009 5.826 ( -0.450 3.984 0.000) 4.009 5.916 ( -6.776 -2.703 0.000) 7.295 5.916 ( -6.776 2.703 0.000) 7.295 6.016 ( -0.295 -0.517 0.000) 0.595 6.016 ( -0.294 0.503 0.000) 0.583 6.016 ( -0.294 -0.503 0.000) 0.582 6.016 ( -0.295 0.517 0.000) 0.595 6.317 ( 3.943 -1.764 0.000) 4.320 6.317 ( 3.943 1.764 0.000) 4.320 6.403 ( -4.031 -1.702 0.000) 4.376 6.403 ( -4.031 1.702 0.000) 4.376 6.660 ( -0.062 -2.119 0.000) 2.120 6.660 ( -0.062 2.119 0.000) 2.120 6.695 ( -3.397 -1.188 0.000) 3.599 6.695 ( -3.397 1.188 0.000) 3.599 7.231 ( 8.104 -14.387 0.000) 16.513 7.231 ( 8.104 14.387 0.000) 16.513 7.279 ( 2.411 -8.638 0.000) 8.969 7.279 ( 2.411 8.638 0.000) 8.969 12.717 ( 0.895 -0.891 0.000) 1.263 12.717 ( 0.895 0.891 0.000) 1.263 12.718 ( 1.316 -0.780 0.000) 1.530 12.718 ( 1.316 0.780 0.000) 1.530 12.840 ( 1.118 -1.558 0.000) 1.918 12.840 ( 1.118 1.558 0.000) 1.918 12.879 ( -2.202 -1.686 0.000) 2.774 12.879 ( -2.202 1.686 0.000) 2.774 13.621 ( 0.870 -1.085 0.000) 1.391 13.621 ( 0.870 1.085 0.000) 1.391 13.643 ( -1.214 -0.916 0.000) 1.521 13.643 ( -1.214 0.916 0.000) 1.521 14.069 ( 6.739 -1.513 0.000) 6.906 14.069 ( 6.739 1.513 0.000) 6.906 14.209 ( -6.334 -1.490 0.000) 6.507 14.209 ( -6.334 1.490 0.000) 6.507 17.095 ( 2.737 -1.461 0.000) 3.103 17.095 ( 2.737 1.461 0.000) 3.103 17.148 ( -2.247 -1.171 0.000) 2.534 17.148 ( -2.247 1.171 0.000) 2.534 17.272 ( 0.923 -2.008 0.000) 2.210 17.272 ( 0.923 2.008 0.000) 2.210 17.300 ( -1.721 -2.049 0.000) 2.676 17.300 ( -1.721 2.049 0.000) 2.676 17.468 ( 2.878 -4.663 0.000) 5.480 17.468 ( 2.878 4.663 0.000) 5.480 17.519 ( -1.990 -3.838 0.000) 4.323 17.519 ( -1.990 3.838 0.000) 4.323 17.815 ( 1.207 -0.743 0.000) 1.417 17.815 ( 1.207 0.743 0.000) 1.417 17.836 ( -0.728 -0.911 0.000) 1.166 17.836 ( -0.728 0.911 0.000) 1.166 18.616 ( 3.055 -1.727 0.000) 3.509 18.616 ( 3.055 1.727 0.000) 3.509 18.705 ( -5.806 -1.861 0.000) 6.097 18.705 ( -5.806 1.861 0.000) 6.097 18.863 ( 3.114 -2.776 0.000) 4.172 18.863 ( 3.114 2.776 0.000) 4.172 18.931 ( -3.208 -2.671 0.000) 4.174 18.931 ( -3.208 2.671 0.000) 4.174 28.122 ( -0.274 -0.273 0.000) 0.387 28.122 ( -0.274 0.273 0.000) 0.387 28.132 ( -1.266 -0.226 0.000) 1.286 28.132 ( -1.266 0.226 0.000) 1.286 28.288 ( 1.594 -0.339 0.000) 1.630 28.288 ( 1.594 0.339 0.000) 1.630 28.307 ( -0.132 -0.375 0.000) 0.398 28.307 ( -0.132 0.375 0.000) 0.398 31.240 ( 2.240 -3.282 0.000) 3.974 31.240 ( 2.240 3.282 0.000) 3.974 31.295 ( -2.944 -2.999 0.000) 4.203 31.295 ( -2.944 2.999 0.000) 4.203 31.373 ( 3.681 -1.611 0.000) 4.018 31.373 ( 3.681 1.611 0.000) 4.018 31.468 ( -5.545 -2.532 0.000) 6.096 31.468 ( -5.545 2.532 0.000) 6.096 31.811 ( 2.158 -1.418 0.000) 2.583 31.811 ( 2.158 1.418 0.000) 2.583 31.839 ( -0.711 -0.371 0.000) 0.802 31.839 ( -0.711 0.371 0.000) 0.802 32.056 ( 0.706 -0.990 0.000) 1.216 32.056 ( 0.706 0.990 0.000) 1.216 32.072 ( -0.920 -1.523 0.000) 1.780 32.072 ( -0.920 1.523 0.000) 1.780 32.358 ( 8.735 -10.085 0.000) 13.342 32.358 ( 8.735 10.085 0.000) 13.342 32.470 ( -2.753 -11.400 0.000) 11.728 32.470 ( -2.753 11.400 0.000) 11.728 33.702 ( 16.111 -26.814 0.000) 31.282 33.702 ( 16.111 26.814 0.000) 31.282 33.983 ( -10.968 -21.109 0.000) 23.789 33.983 ( -10.968 21.109 0.000) 23.789 ======================= Grid point 25 (10/45) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 0.000 19.491) 19.491 0.564 ( 0.000 0.000 26.669) 26.669 0.920 ( 0.000 0.000 40.371) 40.371 0.950 ( 0.000 0.000 7.423) 7.423 1.018 ( 0.000 0.000 -0.545) 0.545 1.169 ( 0.000 0.000 14.240) 14.240 1.217 ( 0.000 0.000 14.513) 14.513 1.359 ( 0.000 0.000 -5.297) 5.297 1.528 ( 0.000 0.000 0.963) 0.963 1.548 ( 0.000 0.000 1.685) 1.685 1.555 ( 0.000 0.000 5.525) 5.525 1.668 ( 0.000 0.000 8.620) 8.620 1.706 ( 0.000 0.000 -0.079) 0.079 1.781 ( 0.000 0.000 -2.716) 2.716 1.857 ( 0.000 0.000 1.630) 1.630 1.900 ( 0.000 0.000 1.874) 1.874 1.922 ( 0.000 0.000 -0.238) 0.238 1.974 ( 0.000 0.000 1.218) 1.218 2.134 ( 0.000 0.000 -0.809) 0.809 2.205 ( 0.000 0.000 2.600) 2.600 2.299 ( 0.000 0.000 2.845) 2.845 2.348 ( 0.000 0.000 3.012) 3.012 2.381 ( 0.000 0.000 2.422) 2.422 2.510 ( 0.000 0.000 3.105) 3.105 2.584 ( 0.000 0.000 13.491) 13.491 2.604 ( 0.000 0.000 15.073) 15.073 3.610 ( 0.000 0.000 3.104) 3.104 3.693 ( 0.000 0.000 3.452) 3.452 3.963 ( 0.000 0.000 -0.673) 0.673 4.084 ( 0.000 0.000 -4.077) 4.077 4.092 ( 0.000 0.000 -6.658) 6.658 4.149 ( 0.000 0.000 -5.354) 5.354 4.307 ( 0.000 0.000 1.506) 1.506 4.327 ( 0.000 0.000 1.816) 1.816 4.361 ( 0.000 0.000 -1.743) 1.743 4.398 ( 0.000 0.000 -2.452) 2.452 4.612 ( 0.000 0.000 6.882) 6.882 4.630 ( 0.000 0.000 6.765) 6.765 4.859 ( 0.000 0.000 -5.351) 5.351 4.875 ( 0.000 0.000 -5.841) 5.841 4.993 ( 0.000 0.000 0.184) 0.184 5.002 ( 0.000 0.000 -1.477) 1.477 5.056 ( 0.000 0.000 0.252) 0.252 5.138 ( 0.000 0.000 5.446) 5.446 5.143 ( 0.000 0.000 -0.367) 0.367 5.146 ( 0.000 0.000 -2.275) 2.275 5.484 ( 0.000 0.000 -8.494) 8.494 5.491 ( 0.000 0.000 3.459) 3.459 5.505 ( 0.000 0.000 4.912) 4.912 5.563 ( 0.000 0.000 1.008) 1.008 5.609 ( 0.000 0.000 0.695) 0.695 5.793 ( 0.000 0.000 -13.688) 13.688 5.881 ( 0.000 0.000 0.144) 0.144 5.959 ( 0.000 0.000 -9.634) 9.634 5.963 ( 0.000 0.000 -0.384) 0.384 5.997 ( 0.000 0.000 -15.526) 15.526 6.079 ( 0.000 0.000 6.102) 6.102 6.175 ( 0.000 0.000 3.565) 3.565 6.184 ( 0.000 0.000 6.703) 6.703 6.233 ( 0.000 0.000 5.117) 5.117 6.300 ( 0.000 0.000 7.978) 7.978 6.305 ( 0.000 0.000 -0.571) 0.571 6.321 ( 0.000 0.000 -0.394) 0.394 6.510 ( 0.000 0.000 -9.867) 9.867 6.542 ( 0.000 0.000 -0.224) 0.224 6.555 ( 0.000 0.000 2.064) 2.064 6.802 ( 0.000 0.000 4.454) 4.454 6.905 ( 0.000 0.000 4.614) 4.614 6.909 ( 0.000 0.000 5.614) 5.614 6.998 ( 0.000 0.000 2.607) 2.607 7.099 ( 0.000 0.000 1.582) 1.582 8.106 ( 0.000 0.000 -6.443) 6.443 12.549 ( 0.000 0.000 -4.115) 4.115 12.558 ( 0.000 0.000 -3.946) 3.946 12.723 ( 0.000 0.000 3.714) 3.714 12.766 ( 0.000 0.000 2.804) 2.804 12.782 ( 0.000 0.000 -4.359) 4.359 12.787 ( 0.000 0.000 -3.106) 3.106 13.011 ( 0.000 0.000 3.782) 3.782 13.066 ( 0.000 0.000 3.519) 3.519 13.582 ( 0.000 0.000 0.529) 0.529 13.632 ( 0.000 0.000 -0.126) 0.126 13.737 ( 0.000 0.000 5.972) 5.972 13.753 ( 0.000 0.000 5.120) 5.120 13.852 ( 0.000 0.000 -0.648) 0.648 13.883 ( 0.000 0.000 -1.341) 1.341 14.319 ( 0.000 0.000 -0.946) 0.946 14.373 ( 0.000 0.000 -2.388) 2.388 16.986 ( 0.000 0.000 0.507) 0.507 17.010 ( 0.000 0.000 0.603) 0.603 17.143 ( 0.000 0.000 -1.280) 1.280 17.215 ( 0.000 0.000 -3.200) 3.200 17.234 ( 0.000 0.000 -2.422) 2.422 17.326 ( 0.000 0.000 1.008) 1.008 17.357 ( 0.000 0.000 -0.261) 0.261 17.358 ( 0.000 0.000 0.119) 0.119 17.383 ( 0.000 0.000 0.928) 0.928 17.392 ( 0.000 0.000 0.636) 0.636 17.570 ( 0.000 0.000 -2.687) 2.687 17.583 ( 0.000 0.000 -3.836) 3.836 17.818 ( 0.000 0.000 -0.024) 0.024 17.848 ( 0.000 0.000 4.255) 4.255 17.860 ( 0.000 0.000 6.552) 6.552 17.869 ( 0.000 0.000 -0.074) 0.074 18.498 ( 0.000 0.000 0.713) 0.713 18.555 ( 0.000 0.000 0.403) 0.403 18.672 ( 0.000 0.000 -0.178) 0.178 18.769 ( 0.000 0.000 -5.217) 5.217 18.902 ( 0.000 0.000 -1.154) 1.154 18.992 ( 0.000 0.000 -1.128) 1.128 18.992 ( 0.000 0.000 -2.256) 2.256 18.992 ( 0.000 0.000 -2.256) 2.256 28.170 ( 0.000 0.000 -1.106) 1.106 28.176 ( 0.000 0.000 -1.099) 1.099 28.180 ( 0.000 0.000 -0.544) 0.544 28.184 ( 0.000 0.000 -0.155) 0.155 28.206 ( 0.000 0.000 0.257) 0.257 28.218 ( 0.000 0.000 0.609) 0.609 28.261 ( 0.000 0.000 -1.650) 1.650 28.291 ( 0.000 0.000 0.369) 0.369 31.117 ( 0.000 0.000 -5.080) 5.080 31.195 ( 0.000 0.000 -1.137) 1.137 31.261 ( 0.000 0.000 -3.126) 3.126 31.267 ( 0.000 0.000 -2.913) 2.913 31.388 ( 0.000 0.000 1.579) 1.579 31.446 ( 0.000 0.000 -5.835) 5.835 31.523 ( 0.000 0.000 -0.583) 0.583 31.602 ( 0.000 0.000 -0.168) 0.168 31.630 ( 0.000 0.000 0.410) 0.410 31.682 ( 0.000 0.000 3.530) 3.530 31.795 ( 0.000 0.000 1.644) 1.644 31.799 ( 0.000 0.000 -2.186) 2.186 31.844 ( 0.000 0.000 3.119) 3.119 31.857 ( 0.000 0.000 5.372) 5.372 32.172 ( 0.000 0.000 6.792) 6.792 32.181 ( 0.000 0.000 13.826) 13.826 32.240 ( 0.000 0.000 7.258) 7.258 32.251 ( 0.000 0.000 -8.722) 8.722 32.427 ( 0.000 0.000 26.088) 26.088 32.672 ( 0.000 0.000 -4.606) 4.606 33.134 ( 0.000 0.000 2.761) 2.761 33.787 ( 0.000 0.000 -1.927) 1.927 34.402 ( 0.000 0.000 -6.866) 6.866 34.891 ( 0.000 0.000 0.452) 0.452 ======================= Grid point 26 (11/45) ======================= q-point: ( 0.20 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 12.522 0.000 15.722) 20.100 0.837 ( 16.392 0.000 17.154) 23.727 1.011 ( 5.140 0.000 5.497) 7.526 1.123 ( 6.444 0.000 -1.748) 6.677 1.163 ( 20.163 0.000 24.996) 32.115 1.253 ( -6.331 0.000 0.422) 6.345 1.292 ( 8.684 0.000 8.310) 12.019 1.303 ( 4.777 0.000 7.852) 9.191 1.517 ( -2.555 0.000 3.751) 4.538 1.531 ( 0.608 0.000 1.519) 1.636 1.565 ( 0.873 0.000 5.617) 5.684 1.627 ( -7.743 0.000 1.946) 7.984 1.716 ( -4.162 0.000 -0.942) 4.267 1.771 ( 7.181 0.000 5.679) 9.155 1.864 ( 1.099 0.000 6.033) 6.132 1.885 ( -0.169 0.000 -0.378) 0.414 1.976 ( 2.858 0.000 -0.358) 2.880 1.978 ( -0.007 0.000 0.747) 0.747 2.122 ( 0.530 0.000 2.793) 2.842 2.154 ( 4.319 0.000 7.613) 8.753 2.289 ( -5.883 0.000 1.398) 6.047 2.372 ( -5.926 0.000 4.526) 7.457 2.401 ( -7.517 0.000 8.608) 11.428 2.432 ( -2.784 0.000 9.559) 9.956 2.695 ( 11.104 0.000 4.560) 12.004 2.792 ( 17.970 0.000 -3.840) 18.376 3.580 ( -6.927 0.000 4.796) 8.425 3.668 ( -6.121 0.000 3.249) 6.930 4.027 ( 9.195 0.000 -4.101) 10.068 4.146 ( 3.741 0.000 -3.817) 5.344 4.174 ( 5.661 0.000 -5.727) 8.053 4.193 ( 4.850 0.000 -5.067) 7.014 4.310 ( 0.604 0.000 2.251) 2.331 4.350 ( 5.783 0.000 3.132) 6.577 4.412 ( 2.879 0.000 -2.829) 4.036 4.440 ( 3.142 0.000 -3.126) 4.432 4.615 ( -2.849 0.000 3.342) 4.392 4.648 ( -0.001 0.000 2.338) 2.338 4.827 ( -1.375 0.000 -2.359) 2.731 4.860 ( -1.668 0.000 -4.384) 4.691 4.955 ( -6.272 0.000 1.402) 6.427 4.961 ( -5.196 0.000 -2.863) 5.933 4.987 ( -4.135 0.000 -0.888) 4.229 5.013 ( 0.526 0.000 -1.814) 1.889 5.202 ( 4.279 0.000 -1.185) 4.440 5.252 ( 2.896 0.000 1.555) 3.287 5.385 ( -4.475 0.000 0.235) 4.482 5.480 ( -1.038 0.000 1.757) 2.040 5.525 ( 0.902 0.000 0.633) 1.102 5.642 ( 4.266 0.000 -3.285) 5.384 5.666 ( 4.667 0.000 -0.565) 4.701 5.791 ( -1.119 0.000 -10.211) 10.272 5.861 ( -1.550 0.000 -2.132) 2.636 5.936 ( -5.449 0.000 -14.284) 15.288 5.950 ( -0.891 0.000 -4.929) 5.009 5.958 ( -0.395 0.000 -1.113) 1.181 6.075 ( -0.275 0.000 5.156) 5.164 6.106 ( -3.240 0.000 8.665) 9.251 6.217 ( -6.398 0.000 6.565) 9.168 6.224 ( -4.089 0.000 5.106) 6.541 6.282 ( 5.171 0.000 3.248) 6.107 6.303 ( 2.620 0.000 5.900) 6.456 6.379 ( 4.880 0.000 0.969) 4.975 6.515 ( -1.773 0.000 0.676) 1.898 6.543 ( -0.634 0.000 1.398) 1.535 6.593 ( 3.066 0.000 -12.794) 13.156 6.802 ( -2.671 0.000 2.687) 3.788 6.814 ( -6.977 0.000 5.002) 8.585 6.911 ( 0.609 0.000 5.497) 5.530 7.000 ( 7.207 0.000 0.016) 7.207 7.254 ( 8.763 0.000 -1.200) 8.845 7.849 ( -15.025 0.000 2.183) 15.183 12.580 ( 2.235 0.000 -5.158) 5.622 12.581 ( 2.066 0.000 -4.383) 4.846 12.713 ( -1.011 0.000 -1.131) 1.517 12.735 ( -2.044 0.000 -1.676) 2.643 12.814 ( 2.556 0.000 -1.139) 2.799 12.816 ( 1.852 0.000 1.376) 2.307 12.988 ( -4.151 0.000 5.300) 6.732 12.992 ( -1.726 0.000 3.263) 3.691 13.610 ( 1.406 0.000 1.860) 2.331 13.638 ( 0.610 0.000 0.257) 0.662 13.708 ( -1.917 0.000 4.738) 5.111 13.731 ( -1.681 0.000 3.994) 4.333 13.916 ( 5.167 0.000 0.473) 5.189 13.960 ( 5.593 0.000 -2.150) 5.992 14.277 ( -3.672 0.000 -0.413) 3.695 14.332 ( -3.830 0.000 -2.131) 4.383 17.010 ( 2.073 0.000 0.192) 2.082 17.060 ( 3.059 0.000 -1.614) 3.459 17.142 ( -0.353 0.000 -1.060) 1.118 17.207 ( -1.263 0.000 -2.426) 2.735 17.233 ( 0.421 0.000 -2.462) 2.498 17.239 ( -3.563 0.000 1.584) 3.899 17.315 ( -1.199 0.000 0.888) 1.492 17.374 ( -1.482 0.000 0.282) 1.508 17.389 ( 0.760 0.000 1.162) 1.389 17.455 ( 1.448 0.000 -2.158) 2.599 17.574 ( 0.410 0.000 -2.833) 2.863 17.590 ( 0.656 0.000 -4.052) 4.104 17.821 ( 0.348 0.000 0.446) 0.566 17.850 ( 0.147 0.000 3.219) 3.222 17.854 ( -0.425 0.000 5.563) 5.579 17.868 ( -0.099 0.000 0.195) 0.219 18.514 ( 1.634 0.000 0.490) 1.706 18.576 ( 1.948 0.000 0.498) 2.010 18.702 ( 2.294 0.000 -0.624) 2.377 18.762 ( -1.022 0.000 -5.788) 5.878 18.790 ( -5.699 0.000 4.370) 7.181 18.937 ( -3.334 0.000 -2.076) 3.928 18.944 ( -3.115 0.000 0.794) 3.215 19.007 ( -0.598 0.000 -2.378) 2.452 28.128 ( -1.833 0.000 -0.776) 1.990 28.138 ( -1.706 0.000 -0.705) 1.846 28.169 ( -2.151 0.000 -0.106) 2.153 28.172 ( -1.700 0.000 -0.051) 1.701 28.237 ( 2.316 0.000 -0.172) 2.322 28.246 ( 2.471 0.000 -0.330) 2.493 28.283 ( 1.174 0.000 -0.800) 1.421 28.307 ( 1.004 0.000 0.065) 1.006 31.103 ( 0.199 0.000 -2.586) 2.594 31.219 ( 1.928 0.000 -0.702) 2.052 31.240 ( -2.305 0.000 -2.279) 3.241 31.281 ( 1.152 0.000 -3.317) 3.511 31.369 ( 1.202 0.000 0.131) 1.209 31.483 ( -4.609 0.000 2.849) 5.418 31.485 ( -2.144 0.000 -1.125) 2.421 31.561 ( 7.394 0.000 -5.228) 9.055 31.661 ( -4.377 0.000 -0.899) 4.468 31.803 ( 6.057 0.000 -2.666) 6.618 31.831 ( 2.967 0.000 -0.696) 3.047 31.850 ( 0.678 0.000 1.154) 1.339 31.934 ( 6.839 0.000 2.899) 7.428 31.942 ( 2.470 0.000 0.250) 2.482 32.120 ( -4.313 0.000 2.196) 4.840 32.191 ( 0.060 0.000 7.941) 7.941 32.275 ( 6.269 0.000 4.804) 7.898 32.289 ( 3.818 0.000 -2.154) 4.384 32.438 ( 5.026 0.000 24.904) 25.406 32.761 ( 7.245 0.000 1.538) 7.407 33.132 ( -1.063 0.000 3.072) 3.251 33.707 ( -8.667 0.000 -2.707) 9.080 34.393 ( -0.779 0.000 -6.728) 6.773 34.587 ( -15.677 0.000 9.982) 18.585 ======================= Grid point 27 (12/45) ======================= q-point: ( 0.40 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 17.309 0.000 11.452) 20.754 1.047 ( 1.752 0.000 3.756) 4.145 1.106 ( 5.830 0.000 6.242) 8.541 1.151 ( -3.591 0.000 -0.493) 3.625 1.224 ( 0.498 0.000 8.770) 8.784 1.256 ( -5.043 0.000 3.002) 5.868 1.374 ( -9.765 0.000 4.144) 10.608 1.406 ( -3.150 0.000 4.350) 5.371 1.515 ( 3.752 0.000 1.805) 4.163 1.516 ( 2.184 0.000 0.625) 2.272 1.586 ( 7.188 0.000 4.270) 8.361 1.614 ( 3.370 0.000 2.696) 4.315 1.754 ( 9.711 0.000 8.135) 12.668 1.881 ( 2.216 0.000 1.001) 2.432 1.917 ( 3.451 0.000 4.528) 5.693 1.953 ( -2.586 0.000 0.945) 2.753 1.959 ( 7.673 0.000 9.672) 12.346 2.019 ( 2.040 0.000 2.204) 3.003 2.093 ( -2.834 0.000 1.591) 3.250 2.137 ( -6.297 0.000 7.284) 9.629 2.181 ( -10.090 0.000 7.603) 12.634 2.194 ( -8.864 0.000 8.065) 11.984 2.401 ( 9.313 0.000 10.313) 13.896 2.449 ( 3.118 0.000 6.089) 6.841 2.963 ( 14.562 0.000 1.419) 14.631 3.124 ( 14.193 0.000 -1.894) 14.318 3.315 ( -15.992 0.000 3.823) 16.442 3.439 ( -14.059 0.000 1.293) 14.118 4.177 ( 2.536 0.000 -5.511) 6.066 4.199 ( -0.158 0.000 -2.856) 2.861 4.266 ( 3.127 0.000 -0.352) 3.147 4.272 ( 1.556 0.000 -0.399) 1.606 4.393 ( 8.375 0.000 1.114) 8.449 4.481 ( -0.882 0.000 -1.017) 1.347 4.491 ( 7.708 0.000 -1.391) 7.832 4.550 ( -0.052 0.000 -1.910) 1.911 4.611 ( -2.578 0.000 1.432) 2.949 4.675 ( 18.997 0.000 -5.258) 19.711 4.764 ( -10.283 0.000 -1.392) 10.377 4.807 ( -1.905 0.000 -2.066) 2.811 4.824 ( -3.657 0.000 -0.550) 3.699 4.860 ( -2.442 0.000 0.840) 2.582 4.880 ( -3.840 0.000 -1.441) 4.101 4.981 ( -6.797 0.000 -6.964) 9.731 5.281 ( 1.044 0.000 2.537) 2.743 5.312 ( 4.705 0.000 -0.203) 4.709 5.323 ( -1.167 0.000 3.118) 3.330 5.431 ( -4.455 0.000 -1.344) 4.653 5.603 ( 6.732 0.000 -4.402) 8.044 5.705 ( 1.947 0.000 -4.672) 5.062 5.720 ( -2.551 0.000 -7.661) 8.074 5.751 ( -2.069 0.000 -6.199) 6.535 5.818 ( -2.326 0.000 -1.884) 2.993 5.826 ( -1.483 0.000 -2.484) 2.893 5.934 ( -0.208 0.000 -2.055) 2.065 5.948 ( -0.847 0.000 -3.815) 3.907 6.066 ( -0.492 0.000 5.409) 5.431 6.074 ( -0.328 0.000 9.110) 9.116 6.097 ( -3.298 0.000 7.451) 8.148 6.127 ( -3.916 0.000 6.650) 7.718 6.359 ( 3.036 0.000 5.393) 6.189 6.369 ( 3.446 0.000 2.831) 4.460 6.430 ( -1.346 0.000 4.210) 4.420 6.458 ( -3.429 0.000 1.466) 3.730 6.580 ( 4.156 0.000 -1.815) 4.535 6.634 ( 1.636 0.000 -4.369) 4.665 6.684 ( -4.726 0.000 1.511) 4.961 6.709 ( -4.240 0.000 -0.057) 4.241 7.033 ( 7.299 0.000 5.559) 9.175 7.106 ( 1.299 0.000 1.263) 1.812 7.420 ( 7.449 0.000 -5.332) 9.160 7.595 ( -9.871 0.000 -3.814) 10.582 12.632 ( 2.621 0.000 -4.670) 5.355 12.632 ( 2.605 0.000 -4.808) 5.468 12.682 ( -1.983 0.000 -3.922) 4.395 12.687 ( -2.544 0.000 -3.617) 4.422 12.858 ( 2.068 0.000 3.156) 3.773 12.869 ( 2.201 0.000 1.342) 2.577 12.924 ( -1.900 0.000 3.602) 4.072 12.945 ( -2.541 0.000 2.171) 3.342 13.636 ( 1.181 0.000 3.135) 3.350 13.653 ( 0.302 0.000 1.711) 1.738 13.676 ( -0.668 0.000 3.554) 3.617 13.695 ( -1.653 0.000 2.754) 3.212 14.042 ( 6.583 0.000 0.624) 6.613 14.088 ( 6.539 0.000 -1.472) 6.703 14.175 ( -5.894 0.000 0.117) 5.895 14.224 ( -6.178 0.000 -1.613) 6.385 17.060 ( 2.464 0.000 -0.634) 2.544 17.105 ( -0.692 0.000 -1.501) 1.653 17.124 ( 0.821 0.000 -1.010) 1.301 17.167 ( -2.260 0.000 -1.641) 2.793 17.216 ( 0.885 0.000 0.648) 1.097 17.241 ( -0.536 0.000 -0.458) 0.705 17.297 ( 0.520 0.000 -0.337) 0.620 17.333 ( -2.229 0.000 -0.348) 2.256 17.414 ( 1.494 0.000 1.039) 1.820 17.447 ( -1.447 0.000 -0.157) 1.455 17.586 ( 0.724 0.000 -3.022) 3.108 17.597 ( -0.134 0.000 -3.425) 3.427 17.834 ( 0.723 0.000 1.520) 1.683 17.845 ( -0.425 0.000 3.799) 3.823 17.854 ( 0.313 0.000 1.753) 1.781 17.863 ( -0.416 0.000 0.472) 0.629 18.571 ( 3.876 0.000 -0.757) 3.949 18.630 ( 2.808 0.000 1.153) 3.035 18.673 ( -4.730 0.000 -4.128) 6.278 18.701 ( -3.428 0.000 2.341) 4.151 18.784 ( 3.433 0.000 -0.508) 3.470 18.861 ( -3.794 0.000 -1.211) 3.983 18.927 ( 1.465 0.000 0.236) 1.484 18.973 ( -2.358 0.000 -1.590) 2.843 28.104 ( -0.406 0.000 -0.791) 0.889 28.111 ( -0.896 0.000 -0.819) 1.214 28.136 ( -0.699 0.000 0.173) 0.720 28.141 ( -1.044 0.000 0.213) 1.066 28.277 ( 1.405 0.000 -0.344) 1.446 28.288 ( 0.885 0.000 -0.647) 1.096 28.300 ( 0.841 0.000 -0.114) 0.848 28.317 ( -0.215 0.000 -0.138) 0.256 31.128 ( 1.998 0.000 -2.242) 3.003 31.181 ( -2.927 0.000 -2.156) 3.636 31.268 ( 2.516 0.000 -0.223) 2.526 31.301 ( 0.022 0.000 -2.358) 2.358 31.410 ( 0.016 0.000 1.483) 1.484 31.436 ( -2.313 0.000 -1.268) 2.637 31.446 ( 3.584 0.000 1.919) 4.066 31.553 ( -5.614 0.000 1.864) 5.915 31.716 ( 7.032 0.000 -4.009) 8.095 31.835 ( -3.705 0.000 0.457) 3.733 31.875 ( 1.350 0.000 4.238) 4.447 31.877 ( 1.605 0.000 2.733) 3.169 31.966 ( -0.242 0.000 1.810) 1.826 31.979 ( 2.635 0.000 -3.363) 4.273 32.030 ( -2.225 0.000 -2.812) 3.586 32.113 ( -5.540 0.000 -0.471) 5.559 32.359 ( 2.070 0.000 6.621) 6.937 32.369 ( 1.143 0.000 9.853) 9.919 32.822 ( 22.879 0.000 4.550) 23.327 32.951 ( 12.984 0.000 9.183) 15.903 33.060 ( -6.046 0.000 3.675) 7.076 33.395 ( -20.987 0.000 2.222) 21.105 34.377 ( -0.397 0.000 -5.518) 5.532 34.400 ( -3.564 0.000 -0.223) 3.571 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.00 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.000 9.415 14.231) 17.064 0.646 ( 0.000 8.532 23.199) 24.719 0.922 ( 0.000 -6.050 4.872) 7.768 1.004 ( 0.000 -1.630 9.110) 9.255 1.029 ( 0.000 6.758 31.060) 31.787 1.073 ( 0.000 -6.692 8.454) 10.783 1.088 ( 0.000 -3.500 9.178) 9.823 1.438 ( 0.000 -1.063 9.060) 9.123 1.537 ( 0.000 0.395 2.585) 2.615 1.552 ( 0.000 -1.968 7.115) 7.382 1.619 ( 0.000 6.319 1.426) 6.478 1.627 ( 0.000 2.121 4.464) 4.943 1.691 ( 0.000 -0.644 1.163) 1.330 1.742 ( 0.000 -3.602 -0.059) 3.603 1.832 ( 0.000 -3.131 2.276) 3.871 1.844 ( 0.000 -4.765 4.544) 6.584 1.956 ( 0.000 2.946 -1.986) 3.553 1.995 ( 0.000 1.049 0.172) 1.063 2.203 ( 0.000 3.820 -6.975) 7.952 2.228 ( 0.000 1.555 -1.304) 2.030 2.328 ( 0.000 2.477 -0.334) 2.499 2.352 ( 0.000 0.172 2.573) 2.579 2.405 ( 0.000 2.804 2.781) 3.949 2.499 ( 0.000 -1.182 2.541) 2.803 2.592 ( 0.000 0.782 12.648) 12.673 2.605 ( 0.000 0.063 14.142) 14.142 3.615 ( 0.000 0.813 3.694) 3.782 3.677 ( 0.000 -1.665 3.551) 3.922 3.981 ( 0.000 1.873 -1.065) 2.155 4.066 ( 0.000 -1.875 -3.581) 4.042 4.102 ( 0.000 0.946 -6.230) 6.302 4.141 ( 0.000 -0.843 -5.428) 5.494 4.308 ( 0.000 0.207 1.375) 1.390 4.322 ( 0.000 -0.453 1.316) 1.392 4.369 ( 0.000 0.725 -1.559) 1.720 4.394 ( 0.000 -0.409 -2.276) 2.313 4.616 ( 0.000 0.371 6.959) 6.969 4.630 ( 0.000 -0.169 6.814) 6.816 4.860 ( 0.000 0.098 -5.426) 5.427 4.870 ( 0.000 -0.448 -5.708) 5.726 4.993 ( 0.000 0.066 0.096) 0.117 5.001 ( 0.000 -0.165 -0.890) 0.905 5.061 ( 0.000 0.550 0.602) 0.815 5.100 ( 0.000 -1.874 0.209) 1.885 5.151 ( 0.000 1.215 4.926) 5.073 5.179 ( 0.000 0.705 0.943) 1.177 5.478 ( 0.000 0.333 0.779) 0.847 5.500 ( 0.000 -0.498 4.450) 4.478 5.564 ( 0.000 5.568 -9.152) 10.713 5.569 ( 0.000 0.637 0.881) 1.087 5.606 ( 0.000 0.133 -0.477) 0.495 5.773 ( 0.000 -2.977 -13.496) 13.820 5.875 ( 0.000 0.450 -4.437) 4.460 5.943 ( 0.000 -1.673 -9.263) 9.413 5.966 ( 0.000 0.313 -0.925) 0.977 5.986 ( 0.000 -0.748 -7.192) 7.231 6.130 ( 0.000 4.193 2.120) 4.699 6.180 ( 0.000 0.602 3.928) 3.974 6.190 ( 0.000 0.539 5.604) 5.630 6.225 ( 0.000 -0.830 4.899) 4.969 6.283 ( 0.000 -0.492 4.996) 5.020 6.311 ( 0.000 -0.965 0.322) 1.018 6.334 ( 0.000 2.259 2.139) 3.111 6.480 ( 0.000 -3.397 -5.895) 6.804 6.545 ( 0.000 0.379 0.289) 0.476 6.557 ( 0.000 0.051 0.859) 0.860 6.813 ( 0.000 1.334 5.118) 5.289 6.893 ( 0.000 -1.527 5.326) 5.541 6.925 ( 0.000 1.617 5.388) 5.626 6.985 ( 0.000 -1.309 2.999) 3.272 7.114 ( 0.000 2.152 4.076) 4.609 7.626 ( 0.000 -34.326 22.864) 41.244 12.551 ( 0.000 0.186 -4.122) 4.126 12.557 ( 0.000 -0.079 -4.000) 4.001 12.727 ( 0.000 0.407 3.386) 3.410 12.752 ( 0.000 -0.984 1.518) 1.809 12.785 ( 0.000 0.131 -2.418) 2.422 12.787 ( 0.000 -0.039 -3.011) 3.011 13.009 ( 0.000 -0.090 4.169) 4.170 13.030 ( 0.000 -2.090 6.006) 6.359 13.588 ( 0.000 0.720 0.463) 0.856 13.624 ( 0.000 -0.833 0.006) 0.833 13.739 ( 0.000 0.205 5.837) 5.841 13.749 ( 0.000 -0.299 5.214) 5.222 13.861 ( 0.000 0.678 -1.005) 1.212 13.880 ( 0.000 -0.337 -1.288) 1.331 14.324 ( 0.000 0.691 -0.923) 1.153 14.364 ( 0.000 -0.936 -2.158) 2.352 16.990 ( 0.000 0.429 0.312) 0.530 17.007 ( 0.000 -0.337 0.508) 0.610 17.152 ( 0.000 1.001 -1.323) 1.659 17.211 ( 0.000 -0.732 -3.118) 3.203 17.231 ( 0.000 -0.256 -2.375) 2.388 17.252 ( 0.000 -3.855 1.290) 4.065 17.365 ( 0.000 0.615 0.488) 0.785 17.382 ( 0.000 0.267 0.700) 0.750 17.386 ( 0.000 0.314 1.029) 1.076 17.394 ( 0.000 0.295 1.050) 1.090 17.542 ( 0.000 -1.792 -0.832) 1.975 17.559 ( 0.000 -1.089 -2.506) 2.732 17.823 ( 0.000 0.479 0.397) 0.622 17.843 ( 0.000 -0.443 3.362) 3.391 17.861 ( 0.000 0.156 5.811) 5.813 17.868 ( 0.000 -0.128 1.284) 1.291 18.515 ( 0.000 1.914 0.702) 2.039 18.602 ( 0.000 0.307 -1.661) 1.689 18.664 ( 0.000 1.631 -2.374) 2.880 18.756 ( 0.000 -1.455 -5.169) 5.370 18.933 ( 0.000 2.415 -2.385) 3.394 18.987 ( 0.000 -0.620 -1.381) 1.513 18.989 ( 0.000 -0.264 -2.331) 2.346 18.989 ( 0.000 -0.243 -2.327) 2.340 28.168 ( 0.000 -0.037 -0.973) 0.974 28.174 ( 0.000 -0.364 -0.551) 0.661 28.180 ( 0.000 0.383 -1.058) 1.125 28.188 ( 0.000 0.106 -0.427) 0.440 28.208 ( 0.000 0.179 0.361) 0.403 28.216 ( 0.000 -0.186 0.589) 0.618 28.264 ( 0.000 0.297 -1.409) 1.440 28.282 ( 0.000 -0.699 0.103) 0.707 31.112 ( 0.000 0.957 -3.202) 3.342 31.191 ( 0.000 -0.977 -2.103) 2.318 31.256 ( 0.000 0.030 -2.362) 2.362 31.296 ( 0.000 0.212 -3.432) 3.439 31.406 ( 0.000 1.743 -1.978) 2.636 31.441 ( 0.000 -0.457 -5.591) 5.610 31.526 ( 0.000 0.676 -0.018) 0.677 31.593 ( 0.000 -2.693 1.250) 2.969 31.676 ( 0.000 6.376 -3.936) 7.493 31.717 ( 0.000 2.482 2.384) 3.442 31.781 ( 0.000 -1.214 1.525) 1.949 31.796 ( 0.000 -0.559 -3.067) 3.118 31.857 ( 0.000 0.897 4.163) 4.258 31.860 ( 0.000 0.317 5.556) 5.565 32.187 ( 0.000 0.595 11.411) 11.426 32.189 ( 0.000 1.391 7.628) 7.753 32.248 ( 0.000 1.366 7.613) 7.735 32.291 ( 0.000 4.050 -6.527) 7.682 32.401 ( 0.000 -2.331 22.667) 22.787 32.592 ( 0.000 -7.838 -2.993) 8.390 33.204 ( 0.000 8.133 9.646) 12.617 33.813 ( 0.000 -4.547 7.136) 8.462 34.256 ( 0.000 -35.236 28.751) 45.478 34.337 ( 0.000 -6.960 -6.093) 9.250 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.20 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 9.545 4.723 13.332) 17.063 0.887 ( 14.929 5.284 15.664) 22.275 0.958 ( 1.127 -9.968 2.106) 10.250 1.085 ( 3.699 -3.531 8.114) 9.591 1.122 ( 5.919 -0.403 -0.636) 5.967 1.206 ( 10.333 -7.164 10.036) 16.088 1.257 ( 18.744 8.982 22.567) 30.680 1.479 ( 0.700 6.820 3.877) 7.876 1.505 ( -2.503 0.202 4.165) 4.863 1.567 ( -0.361 2.041 3.756) 4.290 1.610 ( -6.399 -0.101 1.962) 6.694 1.632 ( -0.226 4.599 3.828) 5.988 1.670 ( -0.193 -3.837 0.614) 3.890 1.720 ( 4.207 -3.544 6.582) 8.578 1.830 ( 0.541 -3.645 4.937) 6.161 1.854 ( -0.847 -3.773 0.607) 3.915 1.990 ( 2.212 1.738 -2.227) 3.588 2.001 ( 1.201 1.745 -0.111) 2.121 2.147 ( 1.588 2.073 3.342) 4.241 2.167 ( 3.602 0.983 6.577) 7.563 2.296 ( -6.411 0.882 1.821) 6.722 2.360 ( -7.549 -1.748 2.357) 8.099 2.396 ( -5.488 0.310 11.033) 12.327 2.429 ( -4.659 -0.528 9.828) 10.889 2.709 ( 11.494 1.502 2.931) 11.957 2.777 ( 15.950 -1.577 -2.831) 16.275 3.591 ( -6.626 1.196 4.576) 8.141 3.654 ( -6.128 -1.482 3.478) 7.200 4.051 ( 9.257 2.512 -4.752) 10.704 4.140 ( 4.880 -0.888 -5.183) 7.174 4.176 ( 7.195 0.005 -4.567) 8.522 4.185 ( 3.947 -0.628 -4.084) 5.715 4.312 ( 0.681 0.231 2.412) 2.517 4.338 ( 4.031 -1.141 3.181) 5.260 4.416 ( 2.993 0.402 -2.827) 4.136 4.436 ( 3.202 -0.423 -3.278) 4.602 4.620 ( -2.099 0.578 3.624) 4.228 4.645 ( -0.300 -0.398 2.794) 2.838 4.833 ( -1.357 0.580 -2.760) 3.130 4.856 ( -1.435 -0.440 -4.175) 4.436 4.949 ( -5.473 -0.151 0.290) 5.483 4.960 ( -5.012 -0.394 -0.638) 5.068 5.004 ( -3.933 1.327 0.103) 4.152 5.020 ( 0.133 0.596 -2.322) 2.401 5.197 ( 3.324 -0.059 -0.097) 3.326 5.237 ( 2.141 -1.377 2.301) 3.431 5.418 ( -4.260 2.731 -0.876) 5.136 5.478 ( -1.758 -0.537 2.200) 2.867 5.547 ( 1.296 2.830 -1.876) 3.634 5.647 ( 4.053 -0.094 -2.275) 4.648 5.661 ( 4.165 0.133 -2.431) 4.824 5.772 ( -0.952 -3.251 -11.388) 11.881 5.843 ( -2.546 -0.294 -5.339) 5.922 5.898 ( -3.282 -2.075 -9.167) 9.955 5.961 ( -0.642 0.301 -0.546) 0.896 5.970 ( -1.398 0.325 -4.059) 4.305 6.097 ( -1.269 1.611 4.782) 5.203 6.112 ( -3.262 0.539 7.625) 8.311 6.209 ( -4.786 0.016 7.264) 8.699 6.230 ( -5.443 -0.064 5.941) 8.058 6.289 ( 4.251 0.381 3.688) 5.641 6.299 ( 2.756 -0.359 5.080) 5.791 6.405 ( 4.914 3.007 -1.113) 5.867 6.508 ( -1.370 -1.040 0.311) 1.748 6.545 ( 0.187 0.477 -0.154) 0.535 6.588 ( 2.953 -0.762 -10.583) 11.013 6.807 ( -4.160 0.693 3.164) 5.272 6.823 ( -7.092 0.553 4.413) 8.372 6.922 ( 3.465 1.571 5.922) 7.039 7.003 ( 8.311 -0.034 -0.023) 8.311 7.248 ( 7.465 -0.190 0.978) 7.531 7.592 ( -3.431 -21.773 11.242) 24.743 12.581 ( 2.286 0.043 -4.902) 5.409 12.581 ( 2.132 0.033 -4.561) 5.035 12.715 ( -1.068 0.262 -1.083) 1.543 12.730 ( -1.711 -0.437 -1.474) 2.300 12.812 ( 2.479 -0.112 -0.495) 2.530 12.815 ( 1.956 -0.129 1.103) 2.249 12.984 ( -2.972 -0.163 5.014) 5.831 12.990 ( -1.986 -0.230 3.715) 4.219 13.610 ( 1.340 0.135 1.610) 2.099 13.632 ( 0.729 -0.669 0.502) 1.109 13.712 ( -1.882 0.358 4.599) 4.982 13.727 ( -1.624 -0.385 4.136) 4.460 13.922 ( 5.094 0.615 0.175) 5.134 13.951 ( 5.506 -0.833 -1.384) 5.738 14.285 ( -3.587 0.824 -0.670) 3.741 14.324 ( -3.768 -0.860 -1.893) 4.303 17.015 ( 2.143 0.594 0.043) 2.224 17.050 ( 2.902 -0.999 -1.058) 3.246 17.149 ( -0.533 0.767 -1.128) 1.464 17.192 ( -1.847 -1.406 -1.506) 2.767 17.226 ( -0.201 0.108 -1.466) 1.484 17.244 ( -0.005 -0.262 -0.980) 1.014 17.326 ( -1.812 1.235 1.086) 2.447 17.366 ( -1.375 -0.657 0.459) 1.591 17.399 ( 0.773 0.851 1.096) 1.588 17.453 ( 2.612 -0.769 -1.615) 3.166 17.537 ( -0.120 -2.755 -0.867) 2.891 17.563 ( 0.356 -1.586 -2.319) 2.832 17.823 ( 0.092 0.290 0.893) 0.943 17.842 ( -0.083 -0.594 2.804) 2.868 17.859 ( -0.175 0.316 4.590) 4.604 17.868 ( -0.060 -0.106 1.228) 1.234 18.530 ( 1.495 1.766 0.512) 2.370 18.609 ( 0.531 0.632 -1.538) 1.746 18.675 ( 0.751 -0.007 -1.408) 1.595 18.750 ( -1.095 -1.367 -5.807) 6.065 18.844 ( -4.528 4.095 2.230) 6.499 18.932 ( -3.240 -0.959 0.295) 3.391 18.946 ( -3.007 0.651 -1.661) 3.496 18.995 ( -0.879 -1.281 -2.178) 2.675 28.131 ( -1.763 0.281 -0.682) 1.911 28.138 ( -1.601 0.011 -0.608) 1.713 28.167 ( -2.100 -0.179 -0.249) 2.122 28.170 ( -1.881 -0.275 -0.241) 1.916 28.239 ( 2.318 0.247 -0.101) 2.333 28.246 ( 2.433 -0.024 -0.184) 2.440 28.285 ( 1.153 0.223 -0.737) 1.387 28.301 ( 1.128 -0.553 -0.063) 1.258 31.117 ( 0.761 1.771 -2.764) 3.370 31.208 ( 1.354 -1.477 -1.983) 2.819 31.273 ( 0.594 1.601 -2.010) 2.638 31.287 ( -0.922 1.754 -2.886) 3.501 31.359 ( 0.382 -0.813 0.175) 0.916 31.425 ( -2.620 -3.469 -0.294) 4.358 31.519 ( -2.821 2.389 -1.015) 3.833 31.619 ( 3.123 3.046 -2.599) 5.078 31.640 ( -1.784 -0.652 -1.894) 2.682 31.769 ( 5.856 -2.687 -2.138) 6.789 31.846 ( 1.688 0.792 0.739) 2.005 31.855 ( 1.111 0.410 0.938) 1.510 31.940 ( 4.767 0.565 2.450) 5.390 31.946 ( 3.480 0.324 0.744) 3.573 32.137 ( -4.328 1.633 2.421) 5.222 32.187 ( -1.408 -0.566 6.326) 6.505 32.293 ( 7.390 2.100 5.655) 9.539 32.331 ( 4.081 4.175 -1.146) 5.950 32.420 ( 4.856 -1.299 20.996) 21.590 32.663 ( 5.288 -9.242 2.189) 10.871 33.232 ( 2.354 11.304 8.627) 14.413 33.800 ( -3.739 6.216 -2.140) 7.563 34.196 ( -3.335 -29.932 18.932) 35.574 34.316 ( -1.968 -8.853 -5.159) 10.434 ======================= Grid point 32 (15/45) ======================= q-point: ( 0.40 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 15.603 -0.928 10.207) 18.668 0.981 ( 3.442 -6.743 3.145) 8.198 1.076 ( -0.998 -0.612 7.298) 7.391 1.147 ( -5.482 -2.215 4.140) 7.218 1.206 ( 7.259 2.785 6.909) 10.401 1.358 ( -8.064 5.188 1.047) 9.646 1.380 ( -1.751 -1.042 2.101) 2.926 1.422 ( 1.474 -2.150 3.119) 4.065 1.476 ( -1.976 5.208 4.703) 7.290 1.541 ( 0.341 -1.502 4.426) 4.687 1.591 ( 1.822 1.259 -0.691) 2.320 1.638 ( 5.837 1.194 2.072) 6.308 1.759 ( 5.870 -0.092 4.320) 7.289 1.819 ( 4.530 -3.484 5.684) 8.060 1.902 ( 8.539 -1.937 5.863) 10.538 1.926 ( 3.778 -1.498 8.382) 9.316 1.991 ( -0.011 0.244 5.843) 5.848 2.016 ( -0.769 2.110 -0.091) 2.248 2.136 ( -8.378 0.352 7.277) 11.103 2.168 ( -7.189 1.289 5.487) 9.135 2.184 ( -3.930 2.026 3.175) 5.443 2.222 ( -3.623 5.281 8.856) 10.929 2.369 ( 7.103 -3.523 8.510) 11.631 2.418 ( 2.927 -3.409 6.353) 7.781 2.982 ( 14.675 2.147 1.063) 14.869 3.096 ( 14.750 -2.868 -1.191) 15.074 3.332 ( -16.005 1.870 3.486) 16.486 3.422 ( -14.268 -1.917 1.762) 14.504 4.180 ( 1.947 0.789 -4.701) 5.149 4.222 ( 1.182 1.337 -1.944) 2.638 4.242 ( 1.559 -1.054 -1.859) 2.645 4.279 ( 1.396 -0.233 -0.062) 1.417 4.419 ( 7.546 2.631 -0.305) 7.997 4.490 ( 6.833 -0.356 -1.869) 7.093 4.502 ( 3.304 2.110 -1.342) 4.144 4.553 ( -0.644 0.597 -1.368) 1.625 4.603 ( -2.101 -0.935 1.224) 2.605 4.640 ( 17.801 -3.578 -3.812) 18.553 4.780 ( -7.137 1.582 -1.747) 7.516 4.818 ( -1.162 0.620 -1.015) 1.662 4.839 ( -4.752 1.500 -1.660) 5.252 4.853 ( -2.906 -0.890 0.252) 3.049 4.874 ( -5.887 0.356 -1.016) 5.985 4.971 ( -7.966 -1.503 -5.393) 9.737 5.262 ( 1.600 -0.988 2.254) 2.936 5.291 ( 4.236 -1.935 0.013) 4.657 5.346 ( -2.586 1.956 2.159) 3.895 5.421 ( -3.503 -1.535 -0.196) 3.829 5.625 ( 5.338 2.751 -5.182) 7.932 5.707 ( 1.665 0.181 -5.037) 5.308 5.721 ( -0.993 0.033 -7.536) 7.601 5.747 ( 0.049 -1.354 -4.994) 5.175 5.790 ( -1.491 0.008 -4.451) 4.694 5.856 ( 0.193 0.119 -3.592) 3.600 5.918 ( -2.934 -0.555 -1.652) 3.413 5.946 ( -1.220 -0.477 -2.100) 2.476 6.071 ( -0.246 0.392 5.903) 5.921 6.075 ( -0.924 0.118 7.722) 7.778 6.104 ( -3.521 0.802 8.612) 9.338 6.128 ( -3.577 -0.019 7.267) 8.099 6.358 ( 3.146 -0.081 4.788) 5.730 6.366 ( 3.482 -0.318 2.800) 4.480 6.428 ( -2.254 0.093 3.695) 4.329 6.453 ( -3.272 -0.591 2.110) 3.938 6.592 ( 3.598 1.214 -2.229) 4.404 6.632 ( 2.044 -0.432 -4.033) 4.542 6.687 ( -4.915 0.378 1.429) 5.133 6.707 ( -4.306 -0.297 0.096) 4.318 7.075 ( 7.029 4.871 3.762) 9.343 7.148 ( 3.814 4.224 0.376) 5.703 7.373 ( 4.723 -4.798 -3.751) 7.707 7.491 ( -5.569 -10.085 -1.142) 11.577 12.633 ( 2.587 0.128 -4.796) 5.451 12.634 ( 2.656 0.114 -4.780) 5.470 12.683 ( -2.027 0.149 -3.890) 4.389 12.687 ( -2.376 0.012 -3.675) 4.376 12.861 ( 2.371 0.334 2.906) 3.765 12.870 ( 2.684 0.013 1.504) 3.077 12.924 ( -2.449 0.122 3.594) 4.351 12.940 ( -2.683 -0.486 2.436) 3.656 13.634 ( 0.982 0.049 2.680) 2.854 13.652 ( 1.088 -0.423 1.672) 2.039 13.676 ( -1.442 0.325 3.720) 4.003 13.694 ( -1.338 -0.219 3.061) 3.348 14.047 ( 6.514 0.589 0.264) 6.546 14.080 ( 6.536 -0.850 -1.165) 6.693 14.183 ( -5.855 0.815 -0.073) 5.912 14.217 ( -6.075 -0.700 -1.302) 6.253 17.065 ( 2.329 0.599 -0.848) 2.550 17.103 ( 1.732 -0.764 -1.537) 2.438 17.120 ( -1.604 0.213 -0.868) 1.836 17.153 ( -1.976 -1.161 -1.399) 2.685 17.228 ( 0.698 1.240 -0.251) 1.445 17.263 ( 0.811 1.359 -0.492) 1.658 17.292 ( -0.628 -0.116 0.357) 0.732 17.327 ( -2.051 -0.613 -0.018) 2.141 17.426 ( 1.644 1.484 0.759) 2.341 17.462 ( -1.165 1.688 -0.449) 2.100 17.545 ( 0.446 -3.765 -2.218) 4.392 17.572 ( 0.392 -2.832 -1.895) 3.430 17.827 ( 0.205 -0.242 1.726) 1.755 17.843 ( 0.183 -0.710 1.386) 1.568 17.855 ( -0.219 0.463 2.856) 2.902 17.865 ( -0.112 0.050 1.508) 1.513 18.580 ( 3.095 0.955 -0.834) 3.344 18.622 ( 0.720 -0.873 -0.440) 1.214 18.671 ( -2.453 0.002 -2.950) 3.837 18.691 ( -2.470 -0.897 0.100) 2.630 18.821 ( 1.725 3.187 0.364) 3.642 18.878 ( -3.260 1.792 -1.090) 3.876 18.912 ( 1.253 -1.534 0.251) 1.997 18.959 ( -2.300 -1.619 -1.365) 3.127 28.108 ( -0.435 0.391 -0.724) 0.930 28.115 ( -0.676 0.380 -0.621) 0.993 28.132 ( -0.830 -0.401 -0.033) 0.923 28.137 ( -1.060 -0.424 0.058) 1.143 28.280 ( 1.437 0.302 -0.279) 1.495 28.289 ( 1.276 0.068 -0.446) 1.353 28.299 ( 0.362 -0.005 -0.210) 0.419 28.313 ( -0.142 -0.429 -0.163) 0.480 31.144 ( 1.553 1.891 -2.573) 3.550 31.218 ( -2.061 3.292 -2.327) 4.528 31.244 ( 0.809 -1.965 -2.124) 3.005 31.325 ( 2.056 2.145 -0.906) 3.106 31.371 ( -1.514 -3.549 -0.364) 3.875 31.421 ( 3.990 -1.903 1.219) 4.586 31.455 ( -2.413 1.230 1.267) 2.990 31.534 ( -5.238 -2.033 1.841) 5.913 31.756 ( 6.175 3.874 -3.260) 7.985 31.860 ( -2.247 1.862 2.210) 3.661 31.868 ( 1.617 -0.804 3.859) 4.261 31.876 ( 2.232 -0.215 1.680) 2.801 31.956 ( -0.881 -0.420 -0.311) 1.024 31.978 ( 3.284 -0.285 -3.668) 4.932 32.041 ( -3.691 0.998 -1.413) 4.076 32.099 ( -5.602 -1.556 -1.124) 5.922 32.390 ( 1.264 4.400 8.972) 10.073 32.418 ( 2.762 4.703 7.830) 9.542 32.683 ( 12.168 -10.228 7.468) 17.563 32.761 ( 2.980 -13.444 6.466) 15.212 33.320 ( 7.737 20.606 5.209) 22.619 33.601 ( -13.666 18.233 0.723) 22.798 34.182 ( 1.381 -20.752 0.742) 20.811 34.265 ( -2.477 -13.213 -2.825) 13.737 ======================= Grid point 35 (16/45) ======================= q-point: ( 0.00 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 0.000 -13.724 7.007) 15.409 0.713 ( 0.000 13.724 7.007) 15.409 0.835 ( 0.000 -11.470 17.981) 21.328 0.835 ( 0.000 11.470 17.981) 21.328 1.048 ( 0.000 -0.701 3.418) 3.489 1.048 ( 0.000 0.701 3.418) 3.489 1.268 ( 0.000 -13.509 25.051) 28.461 1.268 ( 0.000 13.509 25.051) 28.461 1.541 ( 0.000 -0.017 3.216) 3.216 1.541 ( 0.000 0.017 3.216) 3.216 1.682 ( 0.000 -1.755 0.508) 1.827 1.682 ( 0.000 1.755 0.508) 1.827 1.739 ( 0.000 -5.577 4.421) 7.117 1.739 ( 0.000 5.577 4.421) 7.117 1.751 ( 0.000 -4.764 2.489) 5.375 1.751 ( 0.000 4.764 2.489) 5.375 1.996 ( 0.000 -1.161 -1.509) 1.904 1.996 ( 0.000 1.161 -1.509) 1.904 2.238 ( 0.000 -0.534 -4.633) 4.663 2.238 ( 0.000 0.534 -4.633) 4.663 2.353 ( 0.000 -0.312 -0.036) 0.314 2.353 ( 0.000 0.312 -0.036) 0.314 2.463 ( 0.000 -2.951 2.130) 3.639 2.463 ( 0.000 2.951 2.130) 3.639 2.604 ( 0.000 -0.328 12.338) 12.342 2.604 ( 0.000 0.328 12.338) 12.342 3.642 ( 0.000 -2.030 3.791) 4.300 3.642 ( 0.000 2.030 3.791) 4.300 4.024 ( 0.000 -2.656 -2.181) 3.436 4.024 ( 0.000 2.656 -2.181) 3.436 4.122 ( 0.000 -1.220 -5.747) 5.875 4.122 ( 0.000 1.220 -5.747) 5.875 4.314 ( 0.000 -0.408 1.114) 1.187 4.314 ( 0.000 0.408 1.114) 1.187 4.383 ( 0.000 -0.771 -1.850) 2.004 4.383 ( 0.000 0.771 -1.850) 2.004 4.624 ( 0.000 -0.453 6.987) 7.002 4.624 ( 0.000 0.453 6.987) 7.002 4.863 ( 0.000 -0.271 -5.568) 5.575 4.863 ( 0.000 0.271 -5.568) 5.575 4.997 ( 0.000 -0.284 -0.203) 0.349 4.997 ( 0.000 0.284 -0.203) 0.349 5.075 ( 0.000 -1.051 0.847) 1.350 5.075 ( 0.000 1.051 0.847) 1.350 5.173 ( 0.000 -1.068 3.680) 3.832 5.173 ( 0.000 1.068 3.680) 3.832 5.489 ( 0.000 -0.712 3.029) 3.111 5.489 ( 0.000 0.712 3.029) 3.111 5.583 ( 0.000 -0.849 0.563) 1.019 5.583 ( 0.000 0.849 0.563) 1.019 5.688 ( 0.000 -6.012 -13.570) 14.842 5.688 ( 0.000 6.012 -13.570) 14.842 5.905 ( 0.000 -2.343 -8.121) 8.452 5.905 ( 0.000 2.343 -8.121) 8.452 5.974 ( 0.000 -0.574 -2.586) 2.649 5.974 ( 0.000 0.574 -2.586) 2.649 6.182 ( 0.000 -1.097 2.800) 3.007 6.182 ( 0.000 1.097 2.800) 3.007 6.205 ( 0.000 -1.214 4.710) 4.864 6.205 ( 0.000 1.214 4.710) 4.864 6.291 ( 0.000 -1.111 2.745) 2.962 6.291 ( 0.000 1.111 2.745) 2.962 6.398 ( 0.000 -4.939 0.268) 4.946 6.398 ( 0.000 4.939 0.268) 4.946 6.553 ( 0.000 -0.408 0.863) 0.955 6.553 ( 0.000 0.408 0.863) 0.955 6.851 ( 0.000 -2.705 6.441) 6.986 6.851 ( 0.000 2.705 6.441) 6.986 6.958 ( 0.000 -1.761 4.157) 4.515 6.958 ( 0.000 1.761 4.157) 4.515 7.219 ( 0.000 -11.755 15.004) 19.061 7.219 ( 0.000 11.755 15.004) 19.061 12.555 ( 0.000 -0.190 -4.088) 4.092 12.555 ( 0.000 0.190 -4.088) 4.092 12.737 ( 0.000 -0.719 2.407) 2.512 12.737 ( 0.000 0.719 2.407) 2.512 12.786 ( 0.000 -0.061 -2.614) 2.615 12.786 ( 0.000 0.061 -2.614) 2.615 13.010 ( 0.000 -0.359 5.235) 5.247 13.010 ( 0.000 0.359 5.235) 5.247 13.605 ( 0.000 -1.113 0.275) 1.146 13.605 ( 0.000 1.113 0.275) 1.146 13.744 ( 0.000 -0.305 5.503) 5.512 13.744 ( 0.000 0.305 5.503) 5.512 13.872 ( 0.000 -0.554 -1.156) 1.282 13.872 ( 0.000 0.554 -1.156) 1.282 14.343 ( 0.000 -1.295 -1.560) 2.028 14.343 ( 0.000 1.295 -1.560) 2.028 16.999 ( 0.000 -0.501 0.324) 0.596 16.999 ( 0.000 0.501 0.324) 0.596 17.179 ( 0.000 -2.009 -1.303) 2.395 17.179 ( 0.000 2.009 -1.303) 2.395 17.228 ( 0.000 -0.002 -1.872) 1.872 17.228 ( 0.000 0.002 -1.872) 1.872 17.376 ( 0.000 -0.595 0.858) 1.044 17.376 ( 0.000 0.595 0.858) 1.044 17.393 ( 0.000 -0.395 1.438) 1.491 17.393 ( 0.000 0.395 1.438) 1.491 17.538 ( 0.000 -0.907 -1.848) 2.059 17.538 ( 0.000 0.907 -1.848) 2.059 17.833 ( 0.000 -0.623 1.639) 1.754 17.833 ( 0.000 0.623 1.639) 1.754 17.865 ( 0.000 -0.211 3.805) 3.811 17.865 ( 0.000 0.211 3.805) 3.811 18.561 ( 0.000 -3.000 0.506) 3.042 18.561 ( 0.000 3.000 0.506) 3.042 18.717 ( 0.000 -2.832 -5.016) 5.760 18.717 ( 0.000 2.832 -5.016) 5.760 18.968 ( 0.000 -1.468 -2.016) 2.494 18.968 ( 0.000 1.468 -2.016) 2.494 18.986 ( 0.000 -0.042 -2.432) 2.433 18.986 ( 0.000 0.042 -2.432) 2.433 28.170 ( 0.000 -0.161 -0.766) 0.783 28.170 ( 0.000 0.161 -0.766) 0.783 28.186 ( 0.000 -0.241 -0.793) 0.829 28.186 ( 0.000 0.241 -0.793) 0.829 28.212 ( 0.000 -0.267 0.531) 0.595 28.212 ( 0.000 0.267 0.531) 0.595 28.271 ( 0.000 -0.509 -0.752) 0.908 28.271 ( 0.000 0.509 -0.752) 0.908 31.152 ( 0.000 -2.887 -3.168) 4.286 31.152 ( 0.000 2.887 -3.168) 4.286 31.275 ( 0.000 -1.734 -1.776) 2.482 31.275 ( 0.000 1.734 -1.776) 2.482 31.430 ( 0.000 -0.873 -4.629) 4.710 31.430 ( 0.000 0.873 -4.629) 4.710 31.550 ( 0.000 -1.970 0.917) 2.173 31.550 ( 0.000 1.970 0.917) 2.173 31.755 ( 0.000 -1.737 2.059) 2.694 31.755 ( 0.000 1.737 2.059) 2.694 31.766 ( 0.000 -3.159 -5.165) 6.055 31.766 ( 0.000 3.159 -5.165) 6.055 31.865 ( 0.000 -0.052 5.415) 5.416 31.865 ( 0.000 0.052 5.415) 5.416 32.198 ( 0.000 -0.348 9.173) 9.180 32.198 ( 0.000 0.348 9.173) 9.180 32.301 ( 0.000 -3.709 8.671) 9.431 32.301 ( 0.000 3.709 8.671) 9.431 32.441 ( 0.000 -7.713 1.619) 7.881 32.441 ( 0.000 7.713 1.619) 7.881 33.452 ( 0.000 -20.654 26.068) 33.259 33.452 ( 0.000 20.654 26.068) 33.259 34.180 ( 0.000 -9.179 -2.671) 9.559 34.180 ( 0.000 9.179 -2.671) 9.559 ======================= Grid point 37 (17/45) ======================= q-point: ( 0.20 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 3.398 -11.697 7.101) 14.099 0.737 ( 3.398 11.697 7.101) 14.099 1.009 ( 11.434 -7.253 11.965) 18.069 1.009 ( 11.434 7.253 11.965) 18.069 1.125 ( 6.339 -1.533 4.217) 7.767 1.125 ( 6.339 1.533 4.217) 7.767 1.438 ( 12.140 -9.082 16.175) 22.170 1.438 ( 12.140 9.082 16.175) 22.170 1.537 ( 0.052 -2.566 3.285) 4.169 1.537 ( 0.052 2.566 3.285) 4.169 1.625 ( -4.309 -2.516 2.192) 5.450 1.625 ( -4.309 2.516 2.192) 5.450 1.731 ( -3.467 -6.964 1.155) 7.864 1.731 ( -3.467 6.964 1.155) 7.864 1.766 ( 2.126 -5.338 3.961) 6.979 1.766 ( 2.126 5.338 3.961) 6.979 2.015 ( 2.143 -0.460 -2.028) 2.986 2.015 ( 2.143 0.460 -2.028) 2.986 2.173 ( 2.871 -0.532 4.736) 5.564 2.173 ( 2.871 0.532 4.736) 5.564 2.322 ( -7.394 -1.998 2.547) 8.072 2.322 ( -7.394 1.998 2.547) 8.072 2.412 ( -5.768 -1.183 10.548) 12.081 2.412 ( -5.768 1.183 10.548) 12.081 2.743 ( 12.956 -2.097 -0.277) 13.127 2.743 ( 12.956 2.097 -0.277) 13.127 3.621 ( -6.252 -2.013 4.021) 7.701 3.621 ( -6.252 2.013 4.021) 7.701 4.105 ( 8.424 -2.958 -6.084) 10.805 4.105 ( 8.424 2.958 -6.084) 10.805 4.177 ( 5.208 -0.303 -3.100) 6.068 4.177 ( 5.208 0.303 -3.100) 6.068 4.320 ( 1.477 -0.713 2.857) 3.294 4.320 ( 1.477 0.713 2.857) 3.294 4.426 ( 3.110 -0.648 -3.125) 4.456 4.426 ( 3.110 0.648 -3.125) 4.456 4.633 ( -0.986 -0.843 3.518) 3.749 4.633 ( -0.986 0.843 3.518) 3.749 4.845 ( -1.276 -0.722 -3.532) 3.824 4.845 ( -1.276 0.722 -3.532) 3.824 4.952 ( -5.153 -0.380 0.078) 5.167 4.952 ( -5.153 0.380 0.078) 5.167 5.022 ( -1.455 -0.541 -0.543) 1.645 5.022 ( -1.455 0.541 -0.543) 1.645 5.210 ( 1.985 -1.372 1.557) 2.872 5.210 ( 1.985 1.372 1.557) 2.872 5.458 ( -2.980 -1.638 0.919) 3.523 5.458 ( -2.980 1.638 0.919) 3.523 5.614 ( 2.735 -3.445 -1.920) 4.800 5.614 ( 2.735 3.445 -1.920) 4.800 5.696 ( 0.774 -3.690 -9.398) 10.126 5.696 ( 0.774 3.690 -9.398) 10.126 5.863 ( -2.784 -1.848 -6.922) 7.686 5.863 ( -2.784 1.848 -6.922) 7.686 5.968 ( -0.826 -0.406 -1.552) 1.804 5.968 ( -0.826 0.406 -1.552) 1.804 6.115 ( -2.536 -0.406 6.000) 6.527 6.115 ( -2.536 0.406 6.000) 6.527 6.221 ( -5.028 -0.912 7.075) 8.728 6.221 ( -5.028 0.912 7.075) 8.728 6.293 ( 3.277 -0.253 4.661) 5.703 6.293 ( 3.277 0.253 4.661) 5.703 6.469 ( 1.641 -3.344 -2.467) 4.468 6.469 ( 1.641 3.344 -2.467) 4.468 6.565 ( 2.034 -1.546 -4.443) 5.125 6.565 ( 2.034 1.546 -4.443) 5.125 6.822 ( -6.528 -0.687 3.720) 7.545 6.822 ( -6.528 0.687 3.720) 7.545 6.975 ( 8.747 -3.435 3.510) 10.031 6.975 ( 8.747 3.435 3.510) 10.031 7.299 ( 4.201 -8.407 9.305) 13.225 7.299 ( 4.201 8.407 9.305) 13.225 12.582 ( 2.258 -0.027 -4.707) 5.220 12.582 ( 2.258 0.027 -4.707) 5.220 12.722 ( -1.284 -0.438 -1.168) 1.790 12.722 ( -1.284 0.438 -1.168) 1.790 12.812 ( 2.209 -0.112 0.402) 2.248 12.812 ( 2.209 0.112 0.402) 2.248 12.985 ( -2.181 -0.238 4.384) 4.903 12.985 ( -2.181 0.238 4.384) 4.903 13.618 ( 1.010 -0.754 1.024) 1.624 13.618 ( 1.010 0.754 1.024) 1.624 13.719 ( -1.721 -0.461 4.371) 4.720 13.719 ( -1.721 0.461 4.371) 4.720 13.935 ( 5.221 -0.875 -0.457) 5.313 13.935 ( 5.221 0.875 -0.457) 5.313 14.304 ( -3.633 -1.221 -1.299) 4.047 14.304 ( -3.633 1.221 -1.299) 4.047 17.031 ( 2.456 -1.063 -0.335) 2.697 17.031 ( 2.456 1.063 -0.335) 2.697 17.168 ( -1.116 -1.251 -1.245) 2.088 17.168 ( -1.116 1.251 -1.245) 2.088 17.234 ( 0.554 -0.687 -1.615) 1.840 17.234 ( 0.554 0.687 -1.615) 1.840 17.350 ( -1.746 -1.186 0.850) 2.275 17.350 ( -1.746 1.186 0.850) 2.275 17.422 ( 2.087 -1.855 0.816) 2.909 17.422 ( 2.087 1.855 0.816) 2.909 17.533 ( -0.570 -1.447 -1.591) 2.225 17.533 ( -0.570 1.447 -1.591) 2.225 17.831 ( -0.132 -0.603 1.717) 1.825 17.831 ( -0.132 0.603 1.717) 1.825 17.864 ( -0.056 -0.276 3.036) 3.049 17.864 ( -0.056 0.276 3.036) 3.049 18.573 ( 1.076 -2.837 0.306) 3.050 18.573 ( 1.076 2.837 0.306) 3.050 18.714 ( -0.736 -2.585 -5.199) 5.852 18.714 ( -0.736 2.585 -5.199) 5.852 18.903 ( -3.925 -2.357 0.769) 4.642 18.903 ( -3.925 2.357 0.769) 4.642 18.967 ( -1.808 -1.568 -1.966) 3.097 18.967 ( -1.808 1.568 -1.966) 3.097 28.136 ( -1.581 -0.232 -0.524) 1.682 28.136 ( -1.581 0.232 -0.524) 1.682 28.165 ( -2.070 -0.094 -0.433) 2.117 28.165 ( -2.070 0.094 -0.433) 2.117 28.244 ( 2.358 -0.211 -0.043) 2.368 28.244 ( 2.358 0.211 -0.043) 2.368 28.291 ( 1.159 -0.458 -0.451) 1.325 28.291 ( 1.159 0.458 -0.451) 1.325 31.163 ( 1.073 -3.049 -3.012) 4.418 31.163 ( 1.073 3.049 -3.012) 4.418 31.298 ( 1.911 -1.225 -1.545) 2.746 31.298 ( 1.911 1.225 -1.545) 2.746 31.371 ( -3.199 -2.403 -0.795) 4.079 31.371 ( -3.199 2.403 -0.795) 4.079 31.574 ( -2.755 -3.541 -1.872) 4.861 31.574 ( -2.755 3.541 -1.872) 4.861 31.711 ( 4.673 -4.026 -2.149) 6.532 31.711 ( 4.673 4.026 -2.149) 6.532 31.856 ( 1.116 -0.317 1.400) 1.818 31.856 ( 1.116 0.317 1.400) 1.818 31.948 ( 3.839 -0.182 1.645) 4.180 31.948 ( 3.839 0.182 1.645) 4.180 32.168 ( -3.572 -1.563 3.894) 5.510 32.168 ( -3.572 1.563 3.894) 5.510 32.342 ( 7.190 -2.830 8.394) 11.409 32.342 ( 7.190 2.830 8.394) 11.409 32.489 ( 3.363 -8.907 4.744) 10.637 32.489 ( 3.363 8.907 4.744) 10.637 33.544 ( 7.850 -23.488 17.376) 30.253 33.544 ( 7.850 23.488 17.376) 30.253 34.120 ( -5.558 -11.757 -2.591) 13.260 34.120 ( -5.558 11.757 -2.591) 13.260 ======================= Grid point 39 (18/45) ======================= q-point: ( 0.40 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 10.223 -3.553 7.148) 12.970 0.880 ( 10.223 3.553 7.148) 12.970 1.095 ( -6.007 -2.527 6.078) 8.912 1.095 ( -6.007 2.527 6.078) 8.912 1.291 ( 8.257 -5.957 5.112) 11.393 1.291 ( 8.257 5.957 5.112) 11.393 1.418 ( -5.068 -1.136 1.102) 5.310 1.418 ( -5.068 1.136 1.102) 5.310 1.540 ( -0.420 -3.282 2.829) 4.354 1.540 ( -0.420 3.282 2.829) 4.354 1.614 ( -4.089 -6.668 0.630) 7.847 1.614 ( -4.089 6.668 0.630) 7.847 1.771 ( 9.406 -3.782 4.122) 10.944 1.771 ( 9.406 3.782 4.122) 10.944 1.899 ( 9.564 -1.922 9.996) 13.967 1.899 ( 9.564 1.922 9.996) 13.967 2.014 ( -3.501 -1.623 2.913) 4.835 2.014 ( -3.501 1.623 2.913) 4.835 2.146 ( -9.887 -1.206 7.657) 12.563 2.146 ( -9.887 1.206 7.657) 12.563 2.277 ( 3.017 -5.515 4.621) 7.802 2.277 ( 3.017 5.515 4.621) 7.802 2.335 ( 1.253 -5.428 6.899) 8.867 2.335 ( 1.253 5.428 6.899) 8.867 3.035 ( 14.899 -3.534 0.105) 15.313 3.035 ( 14.899 3.534 0.105) 15.313 3.377 ( -15.109 -2.843 2.683) 15.606 3.377 ( -15.109 2.843 2.683) 15.606 4.204 ( 2.061 -1.677 -3.149) 4.120 4.204 ( 2.061 1.677 -3.149) 4.120 4.263 ( 0.641 -1.511 -0.822) 1.836 4.263 ( 0.641 1.511 -0.822) 1.836 4.467 ( 4.434 -2.220 -2.331) 5.479 4.467 ( 4.434 2.220 -2.331) 5.479 4.555 ( 10.291 -2.963 -3.032) 11.130 4.555 ( 10.291 2.963 -3.032) 11.130 4.584 ( 2.203 -0.296 1.373) 2.613 4.584 ( 2.203 0.296 1.373) 2.613 4.811 ( -2.347 -1.594 -1.981) 3.460 4.811 ( -2.347 1.594 -1.981) 3.460 4.844 ( -3.595 -0.342 -0.043) 3.612 4.844 ( -3.595 0.342 -0.043) 3.612 4.922 ( -9.566 -3.679 -2.668) 10.591 4.922 ( -9.566 3.679 -2.668) 10.591 5.262 ( 2.820 -1.001 0.872) 3.117 5.262 ( 2.820 1.001 0.872) 3.117 5.384 ( -3.220 -2.248 1.089) 4.075 5.384 ( -3.220 2.248 1.089) 4.075 5.687 ( 3.506 -3.315 -5.847) 7.581 5.687 ( 3.506 3.315 -5.847) 7.581 5.721 ( 0.927 -0.320 -5.968) 6.048 5.721 ( 0.927 0.320 -5.968) 6.048 5.821 ( -0.585 -2.739 -4.963) 5.699 5.821 ( -0.585 2.739 -4.963) 5.699 5.930 ( -2.719 -1.184 -0.954) 3.115 5.930 ( -2.719 1.184 -0.954) 3.115 6.075 ( -0.750 -0.103 6.336) 6.381 6.075 ( -0.750 0.103 6.336) 6.381 6.121 ( -3.499 -0.813 8.763) 9.471 6.121 ( -3.499 0.813 8.763) 9.471 6.360 ( 3.360 -0.300 3.571) 4.912 6.360 ( 3.360 0.300 3.571) 4.912 6.438 ( -3.061 -0.911 2.870) 4.294 6.438 ( -3.061 0.911 2.870) 4.294 6.616 ( 2.587 -1.284 -3.095) 4.233 6.616 ( 2.587 1.284 -3.095) 4.233 6.698 ( -4.626 -0.692 0.750) 4.738 6.698 ( -4.626 0.692 0.750) 4.738 7.186 ( 8.653 -4.577 -1.667) 9.930 7.186 ( 8.653 4.577 -1.667) 9.930 7.325 ( -1.861 -4.723 1.977) 5.448 7.325 ( -1.861 4.723 1.977) 5.448 12.635 ( 2.630 -0.051 -4.838) 5.507 12.635 ( 2.630 0.051 -4.838) 5.507 12.686 ( -2.141 -0.139 -3.789) 4.354 12.686 ( -2.141 0.139 -3.789) 4.354 12.868 ( 2.926 -0.298 2.187) 3.665 12.868 ( 2.926 0.298 2.187) 3.665 12.930 ( -2.917 -0.531 3.112) 4.298 12.930 ( -2.917 0.531 3.112) 4.298 13.640 ( 0.979 -0.617 2.102) 2.400 13.640 ( 0.979 0.617 2.102) 2.400 13.686 ( -1.277 -0.613 3.452) 3.731 13.686 ( -1.277 0.613 3.452) 3.731 14.062 ( 6.488 -1.009 -0.477) 6.583 14.062 ( 6.488 1.009 -0.477) 6.583 14.201 ( -5.899 -1.054 -0.629) 6.026 14.201 ( -5.899 1.054 -0.629) 6.026 17.081 ( 2.195 -1.216 -1.200) 2.782 17.081 ( 2.195 1.216 -1.200) 2.782 17.133 ( -1.959 -1.001 -1.153) 2.483 17.133 ( -1.959 1.001 -1.153) 2.483 17.255 ( 1.330 -1.544 -0.797) 2.188 17.255 ( 1.330 1.544 -0.797) 2.188 17.311 ( -1.788 -1.318 0.706) 2.331 17.311 ( -1.788 1.318 0.706) 2.331 17.469 ( 2.071 -3.064 -0.307) 3.711 17.469 ( 2.071 3.064 -0.307) 3.711 17.514 ( -1.162 -2.893 -0.774) 3.212 17.514 ( -1.162 2.893 -0.774) 3.212 17.830 ( 0.027 -0.525 1.291) 1.394 17.830 ( 0.027 0.525 1.291) 1.394 17.863 ( -0.065 -0.343 2.377) 2.402 17.863 ( -0.065 0.343 2.377) 2.402 18.601 ( 1.391 -1.329 -1.006) 2.171 18.601 ( 1.391 1.329 -1.006) 2.171 18.676 ( -2.160 -0.608 -1.989) 2.998 18.676 ( -2.160 0.608 -1.989) 2.998 18.875 ( 1.028 -2.631 0.412) 2.854 18.875 ( 1.028 2.631 0.412) 2.854 18.919 ( -2.491 -2.572 -1.050) 3.731 18.919 ( -2.491 2.572 -1.050) 3.731 28.116 ( -0.260 -0.421 -0.447) 0.667 28.116 ( -0.260 0.421 -0.447) 0.667 28.129 ( -1.218 -0.313 -0.258) 1.284 28.129 ( -1.218 0.313 -0.258) 1.284 28.286 ( 1.550 -0.342 -0.211) 1.601 28.286 ( 1.550 0.342 -0.211) 1.601 28.304 ( -0.077 -0.465 -0.271) 0.543 28.304 ( -0.077 0.465 -0.271) 0.543 31.191 ( 1.233 -3.043 -2.875) 4.364 31.191 ( 1.233 3.043 -2.875) 4.364 31.295 ( -1.799 -4.330 -2.393) 5.264 31.295 ( -1.799 4.330 -2.393) 5.264 31.375 ( 3.167 -2.849 1.079) 4.395 31.375 ( 3.167 2.849 1.079) 4.395 31.490 ( -4.095 -2.531 1.777) 5.131 31.490 ( -4.095 2.531 1.777) 5.131 31.828 ( 4.699 -3.507 -0.585) 5.892 31.828 ( 4.699 3.507 -0.585) 5.892 31.877 ( 0.147 -0.320 3.236) 3.255 31.877 ( 0.147 0.320 3.236) 3.255 31.966 ( 0.853 -1.135 -2.297) 2.701 31.966 ( 0.853 1.135 -2.297) 2.701 32.065 ( -5.217 -1.844 -1.724) 5.796 32.065 ( -5.217 1.844 -1.724) 5.796 32.510 ( 5.143 -6.381 9.585) 12.611 32.510 ( 5.143 6.381 9.585) 12.611 32.547 ( 1.831 -7.749 6.761) 10.445 32.547 ( 1.831 7.749 6.761) 10.445 33.735 ( 9.546 -24.267 3.500) 26.311 33.735 ( 9.546 24.267 3.500) 26.311 33.964 ( -8.693 -18.440 -0.589) 20.395 33.964 ( -8.693 18.440 -0.589) 20.395 ======================= Grid point 50 (19/45) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 0.000 16.046) 16.046 1.053 ( 0.000 0.000 19.967) 19.967 1.074 ( 0.000 0.000 8.020) 8.020 1.096 ( 0.000 0.000 7.275) 7.275 1.350 ( 0.000 0.000 4.972) 4.972 1.392 ( 0.000 0.000 4.400) 4.400 1.508 ( 0.000 0.000 14.889) 14.889 1.539 ( 0.000 0.000 19.771) 19.771 1.550 ( 0.000 0.000 1.187) 1.187 1.585 ( 0.000 0.000 1.742) 1.742 1.664 ( 0.000 0.000 3.301) 3.301 1.709 ( 0.000 0.000 0.572) 0.572 1.719 ( 0.000 0.000 -3.004) 3.004 1.821 ( 0.000 0.000 3.234) 3.234 1.909 ( 0.000 0.000 5.081) 5.081 1.962 ( 0.000 0.000 5.594) 5.594 1.984 ( 0.000 0.000 -0.301) 0.301 2.034 ( 0.000 0.000 12.104) 12.104 2.126 ( 0.000 0.000 0.057) 0.057 2.372 ( 0.000 0.000 4.106) 4.106 2.378 ( 0.000 0.000 11.087) 11.087 2.405 ( 0.000 0.000 1.951) 1.951 2.454 ( 0.000 0.000 4.821) 4.821 2.561 ( 0.000 0.000 1.201) 1.201 2.795 ( 0.000 0.000 4.153) 4.153 2.877 ( 0.000 0.000 7.860) 7.860 3.721 ( 0.000 0.000 7.136) 7.136 3.782 ( 0.000 0.000 4.233) 4.233 3.915 ( 0.000 0.000 -9.967) 9.967 3.948 ( 0.000 0.000 -0.275) 0.275 3.997 ( 0.000 0.000 -8.908) 8.908 4.013 ( 0.000 0.000 -0.969) 0.969 4.348 ( 0.000 0.000 -0.979) 0.979 4.361 ( 0.000 0.000 -1.862) 1.862 4.366 ( 0.000 0.000 4.841) 4.841 4.409 ( 0.000 0.000 6.083) 6.083 4.666 ( 0.000 0.000 -3.231) 3.231 4.710 ( 0.000 0.000 -1.128) 1.128 4.773 ( 0.000 0.000 -1.965) 1.965 4.789 ( 0.000 0.000 -1.483) 1.483 4.908 ( 0.000 0.000 -10.695) 10.695 5.049 ( 0.000 0.000 5.727) 5.727 5.060 ( 0.000 0.000 0.438) 0.438 5.124 ( 0.000 0.000 4.358) 4.358 5.140 ( 0.000 0.000 -0.113) 0.113 5.208 ( 0.000 0.000 -0.102) 0.102 5.339 ( 0.000 0.000 -5.728) 5.728 5.467 ( 0.000 0.000 -20.187) 20.187 5.523 ( 0.000 0.000 0.341) 0.341 5.528 ( 0.000 0.000 -1.660) 1.660 5.607 ( 0.000 0.000 4.276) 4.276 5.653 ( 0.000 0.000 4.280) 4.280 5.670 ( 0.000 0.000 -10.111) 10.111 5.711 ( 0.000 0.000 -10.895) 10.895 5.934 ( 0.000 0.000 4.410) 4.410 6.016 ( 0.000 0.000 4.485) 4.485 6.223 ( 0.000 0.000 5.661) 5.661 6.254 ( 0.000 0.000 -3.625) 3.625 6.270 ( 0.000 0.000 4.068) 4.068 6.305 ( 0.000 0.000 0.978) 0.978 6.324 ( 0.000 0.000 3.110) 3.110 6.330 ( 0.000 0.000 1.333) 1.333 6.381 ( 0.000 0.000 2.273) 2.273 6.393 ( 0.000 0.000 2.842) 2.842 6.536 ( 0.000 0.000 -0.403) 0.403 6.572 ( 0.000 0.000 -0.505) 0.505 6.930 ( 0.000 0.000 4.692) 4.692 6.966 ( 0.000 0.000 1.389) 1.389 7.035 ( 0.000 0.000 6.365) 6.365 7.073 ( 0.000 0.000 4.538) 4.538 7.158 ( 0.000 0.000 4.058) 4.058 7.911 ( 0.000 0.000 -12.604) 12.604 12.472 ( 0.000 0.000 -3.347) 3.347 12.478 ( 0.000 0.000 -3.598) 3.598 12.694 ( 0.000 0.000 -3.894) 3.894 12.721 ( 0.000 0.000 -3.287) 3.287 12.789 ( 0.000 0.000 2.755) 2.755 12.816 ( 0.000 0.000 2.024) 2.024 13.092 ( 0.000 0.000 3.985) 3.985 13.132 ( 0.000 0.000 2.867) 2.867 13.597 ( 0.000 0.000 1.015) 1.015 13.631 ( 0.000 0.000 0.140) 0.140 13.829 ( 0.000 0.000 -1.586) 1.586 13.844 ( 0.000 0.000 -2.385) 2.385 13.885 ( 0.000 0.000 7.261) 7.261 13.887 ( 0.000 0.000 8.077) 8.077 14.297 ( 0.000 0.000 -1.058) 1.058 14.317 ( 0.000 0.000 -2.759) 2.759 16.991 ( 0.000 0.000 -0.120) 0.120 17.019 ( 0.000 0.000 -0.016) 0.016 17.125 ( 0.000 0.000 -0.066) 0.066 17.169 ( 0.000 0.000 -1.150) 1.150 17.206 ( 0.000 0.000 -0.039) 0.039 17.326 ( 0.000 0.000 -0.856) 0.856 17.350 ( 0.000 0.000 -0.308) 0.308 17.351 ( 0.000 0.000 -0.921) 0.921 17.401 ( 0.000 0.000 0.842) 0.842 17.411 ( 0.000 0.000 1.125) 1.125 17.505 ( 0.000 0.000 -3.611) 3.611 17.522 ( 0.000 0.000 -2.120) 2.120 17.817 ( 0.000 0.000 -0.143) 0.143 17.864 ( 0.000 0.000 -0.460) 0.460 17.935 ( 0.000 0.000 4.051) 4.051 17.982 ( 0.000 0.000 4.888) 4.888 18.517 ( 0.000 0.000 1.060) 1.060 18.570 ( 0.000 0.000 1.012) 1.012 18.668 ( 0.000 0.000 -0.172) 0.172 18.670 ( 0.000 0.000 -3.556) 3.556 18.868 ( 0.000 0.000 -2.090) 2.090 18.932 ( 0.000 0.000 -3.451) 3.451 18.933 ( 0.000 0.000 -3.372) 3.372 18.951 ( 0.000 0.000 -2.769) 2.769 28.152 ( 0.000 0.000 -0.424) 0.424 28.158 ( 0.000 0.000 -0.510) 0.510 28.169 ( 0.000 0.000 -0.442) 0.442 28.183 ( 0.000 0.000 0.003) 0.003 28.210 ( 0.000 0.000 0.108) 0.108 28.223 ( 0.000 0.000 -0.146) 0.146 28.230 ( 0.000 0.000 -1.208) 1.208 28.291 ( 0.000 0.000 -0.421) 0.421 31.019 ( 0.000 0.000 -4.019) 4.019 31.180 ( 0.000 0.000 -0.128) 0.128 31.199 ( 0.000 0.000 -2.873) 2.873 31.230 ( 0.000 0.000 -0.790) 0.790 31.304 ( 0.000 0.000 -7.147) 7.147 31.413 ( 0.000 0.000 0.906) 0.906 31.467 ( 0.000 0.000 -4.601) 4.601 31.555 ( 0.000 0.000 -2.773) 2.773 31.648 ( 0.000 0.000 1.463) 1.463 31.701 ( 0.000 0.000 -5.881) 5.881 31.757 ( 0.000 0.000 4.012) 4.012 31.852 ( 0.000 0.000 3.995) 3.995 31.970 ( 0.000 0.000 7.069) 7.069 31.980 ( 0.000 0.000 0.606) 0.606 32.108 ( 0.000 0.000 -0.239) 0.239 32.313 ( 0.000 0.000 5.305) 5.305 32.371 ( 0.000 0.000 3.036) 3.036 32.449 ( 0.000 0.000 10.354) 10.354 32.585 ( 0.000 0.000 -1.198) 1.198 33.068 ( 0.000 0.000 32.174) 32.174 33.151 ( 0.000 0.000 -1.514) 1.514 33.759 ( 0.000 0.000 -0.136) 0.136 34.263 ( 0.000 0.000 -4.573) 4.573 34.898 ( 0.000 0.000 -0.019) 0.019 ======================= Grid point 51 (20/45) ======================= q-point: ( 0.20 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 9.970 0.000 16.259) 19.072 1.107 ( 0.604 0.000 5.441) 5.475 1.151 ( 5.924 0.000 5.685) 8.210 1.162 ( 7.755 0.000 14.612) 16.543 1.346 ( 0.830 0.000 8.159) 8.201 1.378 ( -1.577 0.000 3.314) 3.670 1.522 ( -2.039 0.000 9.054) 9.281 1.529 ( 0.398 0.000 5.149) 5.164 1.570 ( 2.633 0.000 3.981) 4.773 1.571 ( -1.604 0.000 2.417) 2.901 1.657 ( -1.807 0.000 0.836) 1.991 1.680 ( -3.126 0.000 2.971) 4.313 1.746 ( 5.492 0.000 6.241) 8.313 1.873 ( 2.936 0.000 0.391) 2.962 1.921 ( 1.208 0.000 6.082) 6.201 1.983 ( -0.288 0.000 -0.134) 0.318 2.006 ( 3.462 0.000 5.224) 6.267 2.096 ( 6.715 0.000 15.172) 16.592 2.133 ( 0.498 0.000 0.571) 0.758 2.315 ( -7.437 0.000 1.006) 7.504 2.407 ( -2.724 0.000 4.553) 5.306 2.454 ( 1.046 0.000 10.693) 10.744 2.543 ( 9.005 0.000 3.875) 9.803 2.561 ( 7.307 0.000 3.564) 8.129 2.835 ( 6.021 0.000 4.019) 7.239 2.850 ( -1.928 0.000 7.464) 7.709 3.675 ( -9.073 0.000 2.910) 9.528 3.722 ( -8.755 0.000 0.687) 8.782 3.875 ( 3.837 0.000 -9.595) 10.334 4.010 ( 7.227 0.000 -10.108) 12.426 4.109 ( 10.611 0.000 0.849) 10.645 4.119 ( 4.151 0.000 -1.077) 4.289 4.366 ( 0.790 0.000 -1.433) 1.637 4.369 ( 1.376 0.000 -4.065) 4.292 4.371 ( 0.820 0.000 2.025) 2.185 4.443 ( 3.206 0.000 4.859) 5.821 4.613 ( -5.641 0.000 -1.332) 5.796 4.646 ( -1.001 0.000 -2.224) 2.439 4.800 ( -0.224 0.000 -1.110) 1.133 4.822 ( 2.048 0.000 -1.084) 2.317 4.860 ( -4.086 0.000 -5.922) 7.195 4.989 ( -4.889 0.000 1.648) 5.159 5.007 ( -4.030 0.000 4.915) 6.356 5.044 ( -4.634 0.000 1.461) 4.858 5.206 ( 6.139 0.000 2.748) 6.726 5.289 ( 2.795 0.000 0.116) 2.798 5.355 ( 1.472 0.000 -3.628) 3.916 5.458 ( 0.306 0.000 -18.093) 18.096 5.493 ( -3.223 0.000 -0.958) 3.362 5.500 ( -2.105 0.000 -0.896) 2.288 5.624 ( 0.675 0.000 1.011) 1.215 5.650 ( -1.799 0.000 -7.450) 7.664 5.689 ( 3.009 0.000 1.199) 3.239 5.715 ( 0.928 0.000 -8.620) 8.670 5.938 ( -0.665 0.000 2.531) 2.616 5.998 ( -2.129 0.000 2.987) 3.668 6.186 ( -3.977 0.000 -0.746) 4.047 6.201 ( -1.381 0.000 4.626) 4.828 6.300 ( -2.507 0.000 2.231) 3.356 6.305 ( -1.451 0.000 1.164) 1.861 6.357 ( 6.110 0.000 3.670) 7.128 6.397 ( 3.138 0.000 2.032) 3.738 6.403 ( 1.630 0.000 4.764) 5.035 6.425 ( 7.691 0.000 -1.055) 7.763 6.527 ( -0.878 0.000 0.543) 1.033 6.558 ( -1.343 0.000 -0.020) 1.343 6.913 ( -6.066 0.000 6.526) 8.909 6.945 ( -6.756 0.000 6.552) 9.411 7.009 ( 3.030 0.000 3.196) 4.404 7.022 ( 4.028 0.000 1.284) 4.227 7.251 ( 4.201 0.000 0.948) 4.307 7.773 ( -11.623 0.000 -8.618) 14.469 12.492 ( 1.871 0.000 -3.575) 4.035 12.496 ( 1.624 0.000 -3.754) 4.090 12.659 ( -2.617 0.000 -3.297) 4.209 12.680 ( -3.052 0.000 -3.015) 4.290 12.825 ( 2.797 0.000 1.469) 3.159 12.851 ( 2.475 0.000 1.438) 2.862 13.058 ( -2.993 0.000 3.020) 4.251 13.068 ( -4.629 0.000 2.798) 5.409 13.646 ( 3.291 0.000 1.755) 3.730 13.649 ( 1.599 0.000 0.828) 1.800 13.796 ( -1.961 0.000 2.459) 3.145 13.808 ( -2.363 0.000 1.992) 3.091 13.950 ( 4.965 0.000 2.097) 5.390 13.953 ( 4.889 0.000 3.943) 6.281 14.266 ( -2.889 0.000 -0.503) 2.932 14.283 ( -3.163 0.000 -2.314) 3.919 17.008 ( 1.464 0.000 -0.351) 1.506 17.042 ( 1.923 0.000 -0.614) 2.019 17.128 ( -0.039 0.000 0.080) 0.089 17.168 ( -0.476 0.000 -1.005) 1.112 17.208 ( 0.702 0.000 0.117) 0.712 17.266 ( -3.614 0.000 1.155) 3.794 17.325 ( -0.456 0.000 0.059) 0.460 17.383 ( -1.271 0.000 0.286) 1.303 17.399 ( 0.146 0.000 -0.064) 0.160 17.416 ( 1.170 0.000 -1.635) 2.010 17.508 ( 0.280 0.000 -3.943) 3.953 17.519 ( -0.229 0.000 -2.575) 2.586 17.830 ( 1.236 0.000 0.406) 1.301 17.867 ( 0.268 0.000 -0.191) 0.329 17.922 ( -1.135 0.000 3.518) 3.697 17.963 ( -1.646 0.000 4.409) 4.706 18.528 ( 1.056 0.000 0.837) 1.348 18.590 ( 1.759 0.000 0.587) 1.855 18.655 ( -1.226 0.000 -2.647) 2.918 18.699 ( 2.590 0.000 -0.802) 2.711 18.822 ( -3.748 0.000 -0.445) 3.775 18.887 ( -2.671 0.000 -2.752) 3.835 18.931 ( -1.378 0.000 -1.831) 2.291 18.947 ( -0.102 0.000 -3.316) 3.318 28.115 ( -1.762 0.000 -0.318) 1.790 28.127 ( -1.635 0.000 -0.211) 1.648 28.165 ( -1.993 0.000 -0.295) 2.014 28.170 ( -1.152 0.000 -0.126) 1.159 28.234 ( 2.035 0.000 -0.106) 2.038 28.237 ( 2.267 0.000 -0.432) 2.308 28.268 ( 1.646 0.000 -0.696) 1.787 28.303 ( 0.748 0.000 -0.538) 0.921 31.033 ( 1.278 0.000 -3.498) 3.724 31.199 ( -2.767 0.000 -2.097) 3.472 31.213 ( 1.297 0.000 -3.167) 3.422 31.216 ( 3.021 0.000 0.585) 3.077 31.341 ( 3.910 0.000 -2.462) 4.620 31.430 ( -2.755 0.000 -4.211) 5.032 31.471 ( 5.003 0.000 -1.838) 5.330 31.532 ( -2.119 0.000 1.078) 2.377 31.652 ( -0.594 0.000 0.229) 0.636 31.729 ( 3.985 0.000 -3.286) 5.165 31.825 ( 5.260 0.000 0.346) 5.272 31.866 ( -0.103 0.000 -1.205) 1.210 32.034 ( -4.287 0.000 4.937) 6.538 32.048 ( 5.483 0.000 6.749) 8.695 32.076 ( 3.356 0.000 -2.190) 4.007 32.252 ( -9.073 0.000 -2.553) 9.426 32.337 ( 3.574 0.000 4.140) 5.469 32.424 ( 0.304 0.000 9.027) 9.032 32.700 ( 7.620 0.000 2.336) 7.970 33.128 ( 5.555 0.000 29.249) 29.772 33.131 ( -1.988 0.000 -2.880) 3.499 33.700 ( -5.676 0.000 2.287) 6.119 34.261 ( 0.130 0.000 -4.085) 4.087 34.720 ( -14.191 0.000 3.926) 14.724 ======================= Grid point 52 (21/45) ======================= q-point: ( 0.40 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 2.151 0.000 6.016) 6.389 1.151 ( 14.393 0.000 13.889) 20.002 1.202 ( -3.075 0.000 5.992) 6.735 1.288 ( 3.681 0.000 8.707) 9.453 1.336 ( -1.269 0.000 4.327) 4.509 1.405 ( 0.802 0.000 8.701) 8.738 1.476 ( -1.246 0.000 3.161) 3.397 1.482 ( -8.455 0.000 6.292) 10.539 1.538 ( -1.045 0.000 1.611) 1.920 1.539 ( -1.681 0.000 0.648) 1.802 1.637 ( 0.701 0.000 1.254) 1.437 1.643 ( 0.014 0.000 1.157) 1.157 1.893 ( 5.184 0.000 3.883) 6.477 1.897 ( 1.336 0.000 1.017) 1.679 1.979 ( 1.375 0.000 2.030) 2.452 1.993 ( 3.257 0.000 2.794) 4.292 2.071 ( 3.402 0.000 3.627) 4.973 2.131 ( -1.291 0.000 1.738) 2.165 2.232 ( -2.038 0.000 2.362) 3.119 2.262 ( -6.244 0.000 3.658) 7.237 2.290 ( 10.051 0.000 16.777) 19.558 2.457 ( -4.397 0.000 11.742) 12.539 2.601 ( 0.478 0.000 6.080) 6.099 2.640 ( -2.041 0.000 8.905) 9.136 3.004 ( 17.205 0.000 2.935) 17.453 3.100 ( 15.987 0.000 -0.420) 15.992 3.391 ( -16.501 0.000 2.645) 16.711 3.454 ( -15.499 0.000 -0.408) 15.504 3.997 ( 6.417 0.000 -11.380) 13.065 4.113 ( -4.032 0.000 -6.750) 7.862 4.202 ( 8.354 0.000 -8.274) 11.758 4.284 ( 1.774 0.000 0.516) 1.847 4.380 ( 1.341 0.000 -3.350) 3.608 4.411 ( 0.723 0.000 -5.677) 5.723 4.431 ( 5.638 0.000 -4.623) 7.291 4.466 ( -1.327 0.000 -3.577) 3.816 4.637 ( 0.327 0.000 3.371) 3.387 4.650 ( 10.497 0.000 3.322) 11.010 4.744 ( -6.698 0.000 -0.051) 6.698 4.784 ( 0.494 0.000 0.503) 0.705 4.845 ( 0.084 0.000 1.986) 1.988 4.874 ( -4.679 0.000 1.861) 5.035 4.900 ( -7.473 0.000 0.362) 7.481 4.915 ( -6.840 0.000 1.071) 6.923 5.326 ( 2.406 0.000 0.245) 2.419 5.345 ( 5.155 0.000 3.165) 6.049 5.407 ( -2.891 0.000 4.213) 5.110 5.433 ( 5.585 0.000 -8.626) 10.276 5.436 ( -3.180 0.000 2.293) 3.921 5.517 ( 3.384 0.000 -10.078) 10.631 5.583 ( -4.714 0.000 -7.533) 8.886 5.601 ( -2.732 0.000 -5.870) 6.475 5.771 ( 4.656 0.000 -0.883) 4.739 5.774 ( 4.527 0.000 -1.880) 4.902 5.882 ( -4.283 0.000 -1.197) 4.447 5.905 ( -6.197 0.000 -0.581) 6.225 6.158 ( 1.536 0.000 2.354) 2.810 6.195 ( 0.681 0.000 4.958) 5.005 6.230 ( -3.313 0.000 2.325) 4.048 6.251 ( -3.056 0.000 2.938) 4.240 6.419 ( 2.644 0.000 1.627) 3.105 6.446 ( 2.414 0.000 3.246) 4.046 6.483 ( -2.155 0.000 0.526) 2.218 6.513 ( -2.735 0.000 2.061) 3.425 6.578 ( 9.845 0.000 3.776) 10.544 6.606 ( 7.765 0.000 2.671) 8.211 6.762 ( -7.227 0.000 5.069) 8.828 6.774 ( -8.806 0.000 6.706) 11.069 7.126 ( 4.537 0.000 0.491) 4.564 7.131 ( 5.468 0.000 3.137) 6.304 7.315 ( 3.721 0.000 -4.468) 5.814 7.502 ( -12.839 0.000 -5.665) 14.034 12.541 ( 2.540 0.000 -3.944) 4.691 12.544 ( 2.845 0.000 -3.746) 4.704 12.601 ( -2.774 0.000 -3.637) 4.574 12.613 ( -3.254 0.000 -3.406) 4.711 12.892 ( 3.431 0.000 0.962) 3.564 12.904 ( 2.525 0.000 1.416) 2.895 12.980 ( -3.428 0.000 1.834) 3.888 12.984 ( -3.702 0.000 1.456) 3.978 13.691 ( 2.242 0.000 2.107) 3.076 13.703 ( 1.916 0.000 3.206) 3.735 13.756 ( -2.263 0.000 2.708) 3.529 13.757 ( -1.723 0.000 3.564) 3.958 14.068 ( 5.797 0.000 2.020) 6.139 14.069 ( 6.066 0.000 -0.004) 6.066 14.183 ( -4.936 0.000 0.688) 4.983 14.192 ( -5.336 0.000 -1.228) 5.476 17.045 ( 2.039 0.000 -0.489) 2.097 17.080 ( 0.576 0.000 -0.666) 0.881 17.107 ( -0.780 0.000 -0.338) 0.850 17.139 ( -2.027 0.000 -0.826) 2.189 17.238 ( 0.698 0.000 1.379) 1.546 17.240 ( 1.549 0.000 0.579) 1.653 17.307 ( -0.541 0.000 0.978) 1.117 17.337 ( -2.611 0.000 0.573) 2.673 17.413 ( 0.961 0.000 -1.145) 1.495 17.427 ( -0.217 0.000 -1.738) 1.752 17.514 ( 0.188 0.000 -4.542) 4.546 17.515 ( -0.058 0.000 -3.784) 3.785 17.864 ( 1.686 0.000 1.346) 2.157 17.874 ( 0.321 0.000 0.569) 0.654 17.900 ( -0.532 0.000 2.465) 2.522 17.922 ( -2.079 0.000 3.282) 3.885 18.559 ( 1.901 0.000 -0.191) 1.911 18.602 ( -1.842 0.000 -2.266) 2.921 18.659 ( 2.944 0.000 1.485) 3.297 18.737 ( -4.134 0.000 0.968) 4.246 18.763 ( 3.212 0.000 -1.449) 3.524 18.827 ( -2.976 0.000 -2.078) 3.630 18.916 ( 0.159 0.000 -1.323) 1.332 18.932 ( -1.077 0.000 -2.335) 2.571 28.093 ( -0.347 0.000 -0.210) 0.406 28.100 ( -0.927 0.000 -0.125) 0.936 28.136 ( -0.469 0.000 -0.077) 0.475 28.144 ( -1.032 0.000 0.082) 1.036 28.270 ( 1.183 0.000 -0.309) 1.223 28.275 ( 0.934 0.000 -0.506) 1.062 28.294 ( 1.019 0.000 -0.545) 1.155 28.309 ( -0.248 0.000 -0.606) 0.655 31.072 ( 2.472 0.000 -2.784) 3.723 31.133 ( -3.242 0.000 -2.356) 4.007 31.251 ( 2.111 0.000 -2.422) 3.213 31.274 ( 1.159 0.000 0.627) 1.318 31.391 ( 0.252 0.000 -2.522) 2.535 31.428 ( 0.577 0.000 0.224) 0.619 31.494 ( 2.225 0.000 2.790) 3.568 31.600 ( -4.708 0.000 2.438) 5.301 31.614 ( 8.146 0.000 -4.548) 9.330 31.787 ( -7.120 0.000 -4.150) 8.241 31.859 ( 7.385 0.000 -6.208) 9.648 31.936 ( 4.890 0.000 2.509) 5.495 31.988 ( 0.979 0.000 4.744) 4.844 32.043 ( -8.808 0.000 -3.537) 9.492 32.066 ( -2.570 0.000 4.388) 5.085 32.090 ( -3.116 0.000 5.285) 6.135 32.454 ( 5.007 0.000 1.703) 5.289 32.480 ( 2.605 0.000 2.207) 3.414 32.880 ( 9.657 0.000 -0.188) 9.659 33.054 ( -5.976 0.000 -4.227) 7.320 33.293 ( 10.160 0.000 21.851) 24.098 33.524 ( -10.771 0.000 10.554) 15.080 34.290 ( 3.412 0.000 -1.468) 3.714 34.436 ( -10.989 0.000 3.562) 11.552 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.00 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.000 3.340 15.083) 15.449 1.028 ( 0.000 -6.725 6.924) 9.653 1.092 ( 0.000 2.119 7.313) 7.614 1.099 ( 0.000 4.701 19.535) 20.093 1.233 ( 0.000 -5.801 8.001) 9.883 1.376 ( 0.000 -9.488 13.555) 16.546 1.530 ( 0.000 7.318 2.672) 7.791 1.554 ( 0.000 4.401 12.291) 13.055 1.592 ( 0.000 0.794 2.270) 2.405 1.675 ( 0.000 1.557 1.354) 2.063 1.681 ( 0.000 4.196 5.255) 6.725 1.682 ( 0.000 -2.936 -0.420) 2.966 1.729 ( 0.000 4.089 3.914) 5.660 1.845 ( 0.000 -0.050 7.713) 7.713 1.900 ( 0.000 0.559 1.467) 1.569 1.931 ( 0.000 -3.126 5.325) 6.174 1.949 ( 0.000 -6.503 7.014) 9.564 1.976 ( 0.000 -1.102 -0.987) 1.479 2.195 ( 0.000 4.900 5.028) 7.021 2.331 ( 0.000 -3.137 7.880) 8.481 2.385 ( 0.000 1.305 3.999) 4.207 2.424 ( 0.000 -0.089 4.187) 4.188 2.478 ( 0.000 2.549 4.523) 5.192 2.551 ( 0.000 -1.155 1.696) 2.052 2.808 ( 0.000 1.355 4.815) 5.002 2.865 ( 0.000 -1.272 7.418) 7.526 3.726 ( 0.000 0.634 6.787) 6.816 3.771 ( 0.000 -1.217 4.715) 4.870 3.929 ( 0.000 1.343 -9.751) 9.843 3.956 ( 0.000 0.805 -0.870) 1.185 3.988 ( 0.000 -0.895 -8.711) 8.757 4.004 ( 0.000 -0.937 -1.107) 1.450 4.346 ( 0.000 -0.189 -0.409) 0.451 4.347 ( 0.000 -0.597 0.766) 0.971 4.384 ( 0.000 0.996 2.577) 2.763 4.406 ( 0.000 -0.310 5.246) 5.255 4.673 ( 0.000 0.769 -2.924) 3.024 4.704 ( 0.000 -0.596 -1.480) 1.595 4.774 ( 0.000 0.150 -1.924) 1.930 4.784 ( 0.000 -0.381 -1.786) 1.826 4.955 ( 0.000 4.260 -7.730) 8.826 5.045 ( 0.000 -0.531 5.025) 5.053 5.066 ( 0.000 0.654 0.504) 0.826 5.105 ( 0.000 -1.344 2.801) 3.106 5.166 ( 0.000 2.153 -0.547) 2.222 5.215 ( 0.000 0.580 -0.168) 0.604 5.332 ( 0.000 -0.626 -6.829) 6.858 5.410 ( 0.000 -4.964 -18.120) 18.788 5.527 ( 0.000 0.327 -0.372) 0.495 5.535 ( 0.000 0.188 -2.740) 2.746 5.615 ( 0.000 0.758 4.318) 4.384 5.647 ( 0.000 -0.690 4.341) 4.396 5.675 ( 0.000 0.560 -9.330) 9.347 5.704 ( 0.000 -0.725 -10.348) 10.374 5.958 ( 0.000 2.156 3.460) 4.077 6.012 ( 0.000 -0.585 4.141) 4.182 6.233 ( 0.000 0.938 3.725) 3.841 6.253 ( 0.000 -0.119 -3.052) 3.054 6.276 ( 0.000 0.646 3.824) 3.878 6.303 ( 0.000 -0.283 1.461) 1.488 6.318 ( 0.000 -0.423 3.039) 3.068 6.327 ( 0.000 -0.347 1.995) 2.025 6.381 ( 0.000 0.067 2.463) 2.464 6.391 ( 0.000 -0.227 2.469) 2.479 6.543 ( 0.000 0.768 -0.440) 0.885 6.568 ( 0.000 -0.392 -0.437) 0.587 6.938 ( 0.000 0.795 4.054) 4.132 6.963 ( 0.000 -0.368 1.647) 1.687 7.038 ( 0.000 0.398 5.647) 5.661 7.065 ( 0.000 -0.761 4.749) 4.810 7.226 ( 0.000 7.750 5.238) 9.354 7.747 ( 0.000 -16.105 -5.121) 16.899 12.473 ( 0.000 0.117 -3.391) 3.393 12.477 ( 0.000 -0.070 -3.570) 3.571 12.697 ( 0.000 0.272 -3.626) 3.637 12.716 ( 0.000 -0.559 -3.198) 3.247 12.795 ( 0.000 0.514 2.520) 2.572 12.813 ( 0.000 -0.320 2.042) 2.066 13.096 ( 0.000 0.401 4.044) 4.063 13.123 ( 0.000 -0.893 3.445) 3.559 13.602 ( 0.000 0.522 0.909) 1.048 13.626 ( 0.000 -0.515 0.277) 0.584 13.831 ( 0.000 0.230 -1.700) 1.716 13.842 ( 0.000 -0.251 -2.218) 2.233 13.885 ( 0.000 0.031 7.335) 7.335 13.887 ( 0.000 -0.023 7.874) 7.874 14.299 ( 0.000 0.220 -1.267) 1.286 14.313 ( 0.000 -0.365 -2.503) 2.529 16.994 ( 0.000 0.358 -0.114) 0.376 17.014 ( 0.000 -0.505 -0.047) 0.507 17.133 ( 0.000 0.846 -0.179) 0.865 17.166 ( 0.000 -0.315 -1.048) 1.094 17.206 ( 0.000 0.060 -0.009) 0.061 17.265 ( 0.000 -3.911 0.169) 3.915 17.364 ( 0.000 1.237 -0.609) 1.379 17.382 ( 0.000 1.018 -0.619) 1.192 17.404 ( 0.000 0.420 0.824) 0.925 17.414 ( 0.000 0.377 1.014) 1.081 17.498 ( 0.000 -0.563 -2.776) 2.833 17.512 ( 0.000 -0.938 -2.118) 2.316 17.823 ( 0.000 0.645 -0.183) 0.670 17.855 ( 0.000 -0.861 -0.366) 0.936 17.944 ( 0.000 0.854 4.006) 4.096 17.976 ( 0.000 -0.622 4.689) 4.730 18.533 ( 0.000 1.776 0.969) 2.024 18.583 ( 0.000 0.898 0.030) 0.899 18.649 ( 0.000 -1.604 -0.019) 1.604 18.662 ( 0.000 -0.889 -3.161) 3.284 18.886 ( 0.000 1.695 -2.496) 3.017 18.927 ( 0.000 -0.428 -3.530) 3.556 18.928 ( 0.000 -0.375 -3.396) 3.416 18.943 ( 0.000 -0.839 -2.769) 2.893 28.153 ( 0.000 0.116 -0.409) 0.425 28.163 ( 0.000 0.430 -0.516) 0.672 28.164 ( 0.000 -0.437 -0.392) 0.587 28.180 ( 0.000 -0.337 -0.252) 0.420 28.213 ( 0.000 0.281 0.123) 0.307 28.221 ( 0.000 -0.126 -0.101) 0.161 28.238 ( 0.000 0.900 -0.959) 1.315 28.281 ( 0.000 -1.064 -0.369) 1.126 31.036 ( 0.000 1.921 -3.570) 4.054 31.147 ( 0.000 -3.024 -2.201) 3.741 31.216 ( 0.000 1.342 -1.221) 1.814 31.242 ( 0.000 0.712 -1.450) 1.616 31.310 ( 0.000 0.778 -6.459) 6.505 31.375 ( 0.000 -2.705 -2.066) 3.404 31.511 ( 0.000 3.349 -1.370) 3.618 31.574 ( 0.000 2.098 -4.489) 4.955 31.620 ( 0.000 -2.582 1.718) 3.102 31.679 ( 0.000 -2.275 -6.373) 6.767 31.784 ( 0.000 2.227 3.635) 4.263 31.843 ( 0.000 -0.901 4.036) 4.135 31.995 ( 0.000 2.013 7.060) 7.342 31.997 ( 0.000 1.447 2.838) 3.186 32.144 ( 0.000 3.897 -1.540) 4.190 32.329 ( 0.000 -2.643 1.692) 3.139 32.352 ( 0.000 2.402 4.306) 4.930 32.446 ( 0.000 -0.473 9.527) 9.538 32.572 ( 0.000 -0.499 2.725) 2.770 32.822 ( 0.000 -14.032 13.181) 19.252 33.466 ( 0.000 21.579 15.913) 26.812 33.812 ( 0.000 4.807 -1.123) 4.936 34.224 ( 0.000 -3.624 -2.528) 4.419 34.630 ( 0.000 -25.567 9.893) 27.414 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.20 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 8.110 0.973 15.760) 17.751 1.045 ( 1.453 -5.818 7.040) 9.248 1.162 ( 5.829 1.344 7.613) 9.682 1.197 ( 6.619 3.396 12.230) 14.315 1.262 ( 3.149 -3.634 8.281) 9.576 1.397 ( 1.640 -5.635 8.066) 9.975 1.514 ( -2.800 5.391 2.432) 6.544 1.578 ( 1.338 2.424 5.848) 6.470 1.586 ( -0.728 1.504 2.645) 3.128 1.625 ( -3.510 3.037 1.091) 4.768 1.644 ( -2.508 -0.974 1.193) 2.943 1.679 ( -2.698 -0.204 2.997) 4.038 1.749 ( 3.647 1.897 6.048) 7.312 1.887 ( 0.911 -3.566 5.906) 6.959 1.911 ( 3.080 2.633 3.568) 5.399 1.957 ( 1.419 -1.590 2.015) 2.934 1.998 ( 5.378 -4.026 8.018) 10.460 2.014 ( 4.383 -1.692 2.678) 5.408 2.229 ( 3.103 5.685 6.796) 9.388 2.320 ( -5.404 0.350 1.787) 5.702 2.405 ( -3.990 -0.177 4.798) 6.243 2.439 ( -0.525 -1.543 10.006) 10.138 2.547 ( 8.990 0.490 4.111) 9.898 2.562 ( 7.453 -0.022 3.589) 8.272 2.835 ( 4.624 -0.000 4.847) 6.699 2.844 ( -0.992 -0.527 7.171) 7.258 3.680 ( -8.888 0.565 2.677) 9.300 3.714 ( -8.703 -0.839 1.030) 8.803 3.893 ( 4.130 1.999 -9.671) 10.705 3.988 ( 6.477 -2.204 -9.873) 12.012 4.118 ( 9.823 0.769 0.114) 9.854 4.126 ( 6.219 0.530 -0.480) 6.260 4.358 ( 1.230 -0.341 -1.516) 1.982 4.364 ( 1.134 -0.428 -2.388) 2.678 4.386 ( 0.642 1.177 0.973) 1.657 4.433 ( 2.652 -1.027 4.325) 5.176 4.619 ( -4.893 0.654 -1.617) 5.195 4.643 ( -1.847 -0.329 -2.133) 2.841 4.800 ( -0.015 0.191 -1.450) 1.463 4.818 ( 1.942 -0.424 -0.485) 2.046 4.903 ( -4.575 4.147 -5.551) 8.303 4.994 ( -4.987 0.542 1.865) 5.352 5.001 ( -4.136 -0.682 4.206) 5.938 5.037 ( -4.789 -0.923 0.484) 4.901 5.203 ( 5.059 0.043 1.964) 5.427 5.269 ( 1.263 -2.400 -1.128) 2.937 5.360 ( 2.849 0.984 -4.677) 5.564 5.428 ( 1.483 -2.330 -11.337) 11.668 5.502 ( -2.158 0.707 -1.469) 2.705 5.512 ( -2.150 0.556 -3.719) 4.332 5.631 ( 0.584 0.705 1.178) 1.492 5.655 ( -1.579 0.366 -6.207) 6.415 5.677 ( 2.406 -0.888 0.573) 2.628 5.705 ( 0.795 -1.033 -8.258) 8.360 5.956 ( -1.160 1.533 1.882) 2.690 5.994 ( -2.100 -0.440 2.628) 3.392 6.191 ( -3.438 0.593 -0.112) 3.491 6.205 ( -1.913 0.283 3.097) 3.651 6.299 ( -2.052 0.204 2.112) 2.951 6.309 ( -1.612 0.137 1.529) 2.226 6.364 ( 5.948 0.744 3.333) 6.858 6.391 ( 2.458 -0.399 2.775) 3.729 6.402 ( 2.687 -0.140 3.795) 4.652 6.419 ( 7.387 -0.730 -0.620) 7.449 6.534 ( -0.980 0.662 0.395) 1.247 6.555 ( -1.244 -0.347 0.067) 1.293 6.922 ( -6.171 0.887 6.557) 9.048 6.945 ( -7.000 -0.118 6.251) 9.385 7.017 ( 3.563 0.715 2.762) 4.565 7.024 ( 4.195 0.240 1.133) 4.352 7.285 ( 2.641 4.331 1.962) 5.439 7.652 ( -8.258 -11.899 -4.036) 15.035 12.493 ( 1.851 0.088 -3.612) 4.059 12.496 ( 1.681 -0.008 -3.735) 4.096 12.662 ( -2.619 0.280 -3.212) 4.154 12.677 ( -2.926 -0.354 -3.025) 4.224 12.830 ( 2.740 0.437 1.463) 3.137 12.847 ( 2.520 -0.347 1.442) 2.924 13.059 ( -3.171 0.117 3.048) 4.399 13.066 ( -4.275 -0.178 2.906) 5.173 13.644 ( 2.692 -0.124 1.661) 3.166 13.648 ( 2.121 -0.163 1.106) 2.397 13.799 ( -2.026 0.240 2.470) 3.204 13.807 ( -2.231 -0.121 2.115) 3.076 13.950 ( 4.900 -0.065 2.434) 5.472 13.951 ( 4.816 -0.123 3.453) 5.927 14.269 ( -2.857 0.245 -0.746) 2.963 14.280 ( -3.071 -0.264 -2.033) 3.693 17.012 ( 1.477 0.407 -0.377) 1.578 17.036 ( 1.814 -0.653 -0.580) 2.013 17.134 ( -0.228 0.580 -0.039) 0.625 17.163 ( -0.828 -0.625 -0.750) 1.280 17.208 ( 0.626 0.219 0.128) 0.676 17.249 ( -0.910 -1.625 0.700) 1.990 17.342 ( -1.243 1.544 0.362) 2.015 17.376 ( -1.286 -0.447 0.374) 1.412 17.409 ( -0.054 0.701 0.073) 0.707 17.422 ( 1.205 0.555 -1.636) 2.107 17.495 ( -0.315 -0.936 -2.741) 2.914 17.511 ( 0.003 -0.937 -2.648) 2.809 17.834 ( 0.993 0.399 0.350) 1.126 17.859 ( 0.308 -0.791 -0.022) 0.849 17.930 ( -1.182 0.783 3.478) 3.756 17.958 ( -1.556 -0.540 4.209) 4.519 18.544 ( 0.948 1.705 0.793) 2.106 18.595 ( 1.145 0.321 0.035) 1.189 18.646 ( -1.005 -0.882 -2.012) 2.416 18.673 ( 1.475 -2.152 -0.914) 2.764 18.849 ( -2.687 2.324 -1.250) 3.766 18.894 ( -2.129 0.773 -2.728) 3.545 18.918 ( -1.383 -1.297 -2.115) 2.840 18.940 ( -0.419 -0.882 -2.990) 3.145 28.119 ( -1.713 0.394 -0.323) 1.787 28.128 ( -1.453 0.108 -0.206) 1.472 28.160 ( -1.972 -0.338 -0.329) 2.027 28.166 ( -1.272 -0.450 -0.072) 1.351 28.236 ( 1.994 0.287 -0.258) 2.031 28.241 ( 2.164 0.258 -0.221) 2.191 28.270 ( 1.550 0.324 -0.683) 1.724 28.295 ( 0.942 -0.731 -0.515) 1.299 31.051 ( 1.370 2.022 -3.249) 4.065 31.165 ( 1.504 -3.299 -2.247) 4.265 31.223 ( -2.394 2.214 -3.034) 4.454 31.249 ( 2.800 1.725 -0.335) 3.306 31.330 ( 2.582 -1.069 -2.800) 3.956 31.376 ( -0.301 -3.453 -2.723) 4.408 31.515 ( 1.368 2.488 -0.095) 2.841 31.569 ( 0.114 3.913 -2.253) 4.517 31.622 ( -0.050 -2.864 0.439) 2.898 31.706 ( 3.052 -2.382 -3.289) 5.080 31.849 ( 4.709 2.014 0.387) 5.136 31.878 ( 1.224 0.836 -0.312) 1.514 32.049 ( -2.521 1.368 6.883) 7.457 32.057 ( 3.530 0.619 6.554) 7.470 32.086 ( 0.934 1.566 -4.247) 4.622 32.220 ( -8.532 -3.289 -2.980) 9.617 32.387 ( 4.295 4.920 4.278) 7.807 32.437 ( 1.395 1.514 8.229) 8.483 32.657 ( 5.488 -3.469 4.004) 7.628 32.856 ( 2.963 -13.648 9.401) 16.836 33.470 ( 0.415 21.066 15.228) 25.997 33.779 ( -3.077 7.359 1.141) 8.057 34.205 ( -1.639 -5.725 -2.237) 6.361 34.504 ( -10.245 -21.128 10.195) 25.599 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.40 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 5.842 -1.915 9.278) 11.130 1.127 ( 11.329 -2.795 12.574) 17.154 1.217 ( -3.287 1.712 7.808) 8.643 1.298 ( 2.748 0.162 8.763) 9.185 1.332 ( 0.806 0.334 5.345) 5.415 1.402 ( -2.232 0.097 3.284) 3.973 1.434 ( -4.174 -2.328 4.029) 6.251 1.489 ( -5.384 -1.817 3.710) 6.786 1.557 ( -0.726 4.277 3.148) 5.360 1.580 ( -1.182 1.731 0.423) 2.138 1.612 ( -0.170 -1.155 2.297) 2.576 1.664 ( 0.544 0.356 0.963) 1.162 1.840 ( 3.121 -1.328 3.635) 4.972 1.921 ( 3.547 -3.365 4.133) 6.401 1.974 ( 0.673 2.830 -0.567) 2.963 2.020 ( 4.689 1.636 3.124) 5.867 2.086 ( 1.900 1.056 5.047) 5.495 2.122 ( 4.257 -0.736 3.049) 5.287 2.227 ( -3.073 -0.568 1.953) 3.685 2.240 ( -5.165 -1.249 3.500) 6.363 2.351 ( 5.712 5.309 12.939) 15.107 2.470 ( -1.513 1.033 10.698) 10.854 2.580 ( -2.282 -2.146 8.067) 8.654 2.613 ( -1.905 -2.635 9.645) 10.178 3.019 ( 16.991 1.612 2.696) 17.279 3.088 ( 16.298 -1.362 0.296) 16.358 3.399 ( -16.522 0.881 2.192) 16.690 3.445 ( -15.576 -0.989 -0.034) 15.608 4.021 ( 6.172 2.600 -10.790) 12.699 4.149 ( -2.621 3.382 -6.143) 7.486 4.161 ( 6.848 -3.696 -8.399) 11.450 4.272 ( 1.173 -1.683 -1.162) 2.358 4.385 ( 1.426 0.637 -3.609) 3.932 4.415 ( 2.836 -0.369 -5.298) 6.021 4.440 ( 3.456 1.373 -4.912) 6.161 4.467 ( -0.487 0.085 -4.536) 4.562 4.631 ( 1.771 -0.439 3.894) 4.301 4.641 ( 9.320 -0.824 4.001) 10.176 4.759 ( -5.215 1.569 0.029) 5.446 4.806 ( -2.077 2.300 0.060) 3.099 4.831 ( -0.314 -1.591 1.077) 1.947 4.875 ( -5.686 0.269 2.495) 6.215 4.892 ( -6.365 -0.895 0.080) 6.428 4.910 ( -6.224 -0.678 1.158) 6.367 5.313 ( 3.880 -0.843 1.296) 4.177 5.331 ( 5.125 -1.342 3.283) 6.232 5.404 ( -3.014 0.172 3.088) 4.318 5.425 ( -0.306 -0.237 -0.860) 0.943 5.473 ( 2.209 2.272 -5.878) 6.678 5.515 ( 3.054 -0.259 -10.402) 10.844 5.589 ( -4.513 0.722 -6.059) 7.589 5.611 ( -2.395 0.702 -6.159) 6.645 5.746 ( 3.510 -1.656 0.296) 3.893 5.764 ( 4.609 -1.352 -2.515) 5.421 5.891 ( -4.701 0.727 -0.732) 4.813 5.906 ( -5.205 -0.010 -0.922) 5.286 6.168 ( 1.441 0.949 2.508) 3.045 6.196 ( 1.125 -0.082 4.169) 4.319 6.234 ( -3.535 0.603 2.628) 4.446 6.253 ( -3.132 0.088 2.736) 4.159 6.418 ( 2.316 0.040 2.002) 3.062 6.439 ( 2.553 -0.717 3.333) 4.260 6.483 ( -1.967 0.151 0.773) 2.119 6.507 ( -2.416 -0.700 1.650) 3.008 6.584 ( 9.224 0.655 3.486) 9.883 6.605 ( 7.768 -0.204 2.645) 8.208 6.765 ( -7.595 0.242 5.360) 9.299 6.772 ( -8.721 -0.151 6.497) 10.876 7.133 ( 5.185 1.485 1.027) 5.490 7.161 ( 7.116 2.122 0.650) 7.454 7.303 ( 0.400 -0.649 -2.921) 3.019 7.445 ( -10.514 -5.719 -3.810) 12.561 12.542 ( 2.605 0.126 -3.903) 4.695 12.545 ( 2.881 0.057 -3.798) 4.768 12.603 ( -2.866 0.183 -3.629) 4.628 12.611 ( -3.204 -0.157 -3.474) 4.729 12.896 ( 3.459 0.339 0.987) 3.613 12.904 ( 2.875 -0.012 1.328) 3.167 12.980 ( -3.667 -0.065 1.785) 4.079 12.982 ( -3.865 -0.165 1.535) 4.162 13.690 ( 1.965 0.010 2.489) 3.172 13.702 ( 2.374 -0.275 2.899) 3.757 13.752 ( -2.458 0.138 3.209) 4.045 13.763 ( -1.633 0.096 3.209) 3.602 14.064 ( 5.474 -0.282 1.271) 5.627 14.066 ( 5.844 -0.314 0.441) 5.869 14.187 ( -4.738 0.335 0.476) 4.774 14.193 ( -4.981 0.052 -0.818) 5.048 17.047 ( 1.808 0.339 -0.532) 1.915 17.076 ( 1.772 -0.674 -0.832) 2.071 17.106 ( -1.997 0.168 -0.172) 2.012 17.130 ( -1.881 -0.833 -0.604) 2.144 17.232 ( 1.225 0.615 0.678) 1.530 17.265 ( 2.283 0.504 0.709) 2.443 17.310 ( -1.679 0.753 1.097) 2.142 17.335 ( -2.245 -0.208 0.650) 2.346 17.421 ( 0.853 0.915 -1.368) 1.854 17.437 ( 0.160 1.136 -1.945) 2.258 17.487 ( -0.309 -1.795 -3.341) 3.805 17.514 ( 0.135 -1.131 -3.586) 3.763 17.857 ( 0.725 -0.335 1.024) 1.299 17.870 ( 1.083 -0.693 1.336) 1.854 17.905 ( -1.124 0.645 2.258) 2.604 17.923 ( -1.400 -0.065 3.078) 3.382 18.568 ( 1.120 0.939 -0.117) 1.467 18.612 ( -0.930 1.092 -1.898) 2.379 18.632 ( 1.098 -2.306 1.092) 2.778 18.692 ( -0.219 -2.845 -0.233) 2.863 18.815 ( 0.159 3.240 -0.940) 3.378 18.847 ( -2.198 2.025 -1.907) 3.546 18.900 ( -0.070 -1.600 -1.447) 2.158 18.923 ( -0.956 -1.172 -2.089) 2.579 28.096 ( -0.458 0.463 -0.263) 0.703 28.107 ( -0.597 0.659 -0.022) 0.890 28.129 ( -0.756 -0.713 -0.194) 1.057 28.139 ( -0.915 -0.544 0.177) 1.079 28.272 ( 1.118 0.270 -0.530) 1.266 28.280 ( 1.228 0.339 -0.346) 1.320 28.292 ( 0.614 -0.092 -0.537) 0.820 28.306 ( -0.077 -0.401 -0.525) 0.665 31.090 ( 2.308 2.027 -2.525) 3.976 31.158 ( -3.008 2.640 -2.976) 4.987 31.203 ( 1.645 -3.415 -1.807) 4.199 31.284 ( -0.802 -2.000 -3.097) 3.773 31.364 ( 2.870 0.601 0.584) 2.989 31.446 ( 4.855 -0.591 1.214) 5.040 31.494 ( -2.139 1.093 2.590) 3.532 31.580 ( -4.271 -2.071 2.549) 5.387 31.656 ( 7.517 4.182 -5.144) 10.022 31.815 ( 3.972 -1.438 -4.785) 6.383 31.833 ( -3.731 1.782 -5.613) 6.971 31.946 ( 3.993 0.471 2.014) 4.497 31.977 ( -1.774 -1.296 2.017) 2.983 32.019 ( -5.000 -2.311 0.701) 5.553 32.064 ( -4.286 0.752 3.359) 5.497 32.102 ( -1.779 0.250 4.965) 5.280 32.501 ( 4.505 4.642 1.245) 6.587 32.523 ( 3.722 5.242 2.845) 7.031 32.769 ( 4.603 -8.737 0.823) 9.909 32.911 ( 1.337 -12.211 3.466) 12.764 33.487 ( 1.086 17.735 12.068) 21.479 33.699 ( -3.538 15.438 9.443) 18.439 34.174 ( -0.822 -12.584 0.533) 12.622 34.306 ( -6.351 -13.130 5.887) 15.729 ======================= Grid point 60 (25/45) ======================= q-point: ( 0.00 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 -6.937 11.327) 13.282 0.896 ( 0.000 6.937 11.327) 13.282 1.148 ( 0.000 -3.983 7.234) 8.258 1.148 ( 0.000 3.983 7.234) 8.258 1.216 ( 0.000 -8.082 16.673) 18.529 1.216 ( 0.000 8.082 16.673) 18.529 1.599 ( 0.000 -0.728 3.676) 3.747 1.599 ( 0.000 0.728 3.676) 3.747 1.628 ( 0.000 -3.306 4.282) 5.409 1.628 ( 0.000 3.306 4.282) 5.409 1.711 ( 0.000 -0.279 0.915) 0.956 1.711 ( 0.000 0.279 0.915) 0.956 1.818 ( 0.000 -2.041 6.434) 6.750 1.818 ( 0.000 2.041 6.434) 6.750 1.865 ( 0.000 -0.934 9.547) 9.592 1.865 ( 0.000 0.934 9.547) 9.592 1.943 ( 0.000 -2.499 -2.289) 3.389 1.943 ( 0.000 2.499 -2.289) 3.389 2.272 ( 0.000 -3.644 6.808) 7.722 2.272 ( 0.000 3.644 6.808) 7.722 2.410 ( 0.000 -1.282 4.036) 4.235 2.410 ( 0.000 1.282 4.036) 4.235 2.522 ( 0.000 -2.091 2.982) 3.642 2.522 ( 0.000 2.091 2.982) 3.642 2.837 ( 0.000 -1.716 6.231) 6.463 2.837 ( 0.000 1.716 6.231) 6.463 3.745 ( 0.000 -1.426 5.807) 5.979 3.745 ( 0.000 1.426 5.807) 5.979 3.956 ( 0.000 -1.364 -8.277) 8.388 3.956 ( 0.000 1.364 -8.277) 8.388 3.984 ( 0.000 -0.997 -2.103) 2.327 3.984 ( 0.000 0.997 -2.103) 2.327 4.343 ( 0.000 -0.053 0.485) 0.488 4.343 ( 0.000 0.053 0.485) 0.488 4.398 ( 0.000 -0.578 3.653) 3.699 4.398 ( 0.000 0.578 3.653) 3.699 4.690 ( 0.000 -0.956 -2.217) 2.414 4.690 ( 0.000 0.956 -2.217) 2.414 4.778 ( 0.000 -0.270 -1.871) 1.890 4.778 ( 0.000 0.270 -1.871) 1.890 5.021 ( 0.000 -2.501 0.274) 2.516 5.021 ( 0.000 2.501 0.274) 2.516 5.082 ( 0.000 -1.113 1.545) 1.904 5.082 ( 0.000 1.113 1.545) 1.904 5.209 ( 0.000 -1.878 -1.724) 2.549 5.209 ( 0.000 1.878 -1.724) 2.549 5.336 ( 0.000 -2.089 -12.817) 12.986 5.336 ( 0.000 2.089 -12.817) 12.986 5.533 ( 0.000 -0.309 -1.786) 1.812 5.533 ( 0.000 0.309 -1.786) 1.812 5.631 ( 0.000 -0.974 4.407) 4.513 5.631 ( 0.000 0.974 4.407) 4.513 5.689 ( 0.000 -0.897 -9.323) 9.366 5.689 ( 0.000 0.897 -9.323) 9.366 5.993 ( 0.000 -1.528 3.370) 3.700 5.993 ( 0.000 1.528 3.370) 3.700 6.248 ( 0.000 -0.547 -0.616) 0.824 6.248 ( 0.000 0.547 -0.616) 0.824 6.291 ( 0.000 -0.957 3.114) 3.257 6.291 ( 0.000 0.957 3.114) 3.257 6.319 ( 0.000 -0.429 2.578) 2.614 6.319 ( 0.000 0.429 2.578) 2.614 6.385 ( 0.000 -0.386 2.453) 2.484 6.385 ( 0.000 0.386 2.453) 2.484 6.558 ( 0.000 -0.733 -0.423) 0.846 6.558 ( 0.000 0.733 -0.423) 0.846 6.953 ( 0.000 -0.744 2.616) 2.720 6.953 ( 0.000 0.744 2.616) 2.720 7.050 ( 0.000 -0.852 5.114) 5.185 7.050 ( 0.000 0.852 5.114) 5.185 7.440 ( 0.000 -15.877 3.910) 16.351 7.440 ( 0.000 15.877 3.910) 16.351 12.476 ( 0.000 -0.134 -3.488) 3.491 12.476 ( 0.000 0.134 -3.488) 3.491 12.705 ( 0.000 -0.600 -3.269) 3.324 12.705 ( 0.000 0.600 -3.269) 3.324 12.805 ( 0.000 -0.577 2.198) 2.272 12.805 ( 0.000 0.577 2.198) 2.272 13.107 ( 0.000 -0.806 4.011) 4.091 13.107 ( 0.000 0.806 4.011) 4.091 13.614 ( 0.000 -0.747 0.614) 0.967 13.614 ( 0.000 0.747 0.614) 0.967 13.836 ( 0.000 -0.313 -1.936) 1.961 13.836 ( 0.000 0.313 -1.936) 1.961 13.886 ( 0.000 -0.063 7.544) 7.545 13.886 ( 0.000 0.063 7.544) 7.545 14.306 ( 0.000 -0.450 -1.872) 1.926 14.306 ( 0.000 0.450 -1.872) 1.926 17.003 ( 0.000 -0.600 -0.094) 0.607 17.003 ( 0.000 0.600 -0.094) 0.607 17.153 ( 0.000 -1.196 -0.583) 1.330 17.153 ( 0.000 1.196 -0.583) 1.330 17.215 ( 0.000 -1.391 0.263) 1.415 17.215 ( 0.000 1.391 0.263) 1.415 17.384 ( 0.000 -0.637 -0.238) 0.680 17.384 ( 0.000 0.637 -0.238) 0.680 17.415 ( 0.000 -0.505 0.782) 0.930 17.415 ( 0.000 0.505 0.782) 0.930 17.496 ( 0.000 -0.546 -2.195) 2.262 17.496 ( 0.000 0.546 -2.195) 2.262 17.838 ( 0.000 -0.976 -0.272) 1.013 17.838 ( 0.000 0.976 -0.272) 1.013 17.961 ( 0.000 -0.993 4.259) 4.373 17.961 ( 0.000 0.993 4.259) 4.373 18.572 ( 0.000 -2.116 0.479) 2.169 18.572 ( 0.000 2.116 0.479) 2.169 18.643 ( 0.000 -1.007 -1.793) 2.056 18.643 ( 0.000 1.007 -1.793) 2.056 18.916 ( 0.000 -1.298 -3.200) 3.454 18.916 ( 0.000 1.298 -3.200) 3.454 18.926 ( 0.000 -0.448 -3.114) 3.146 18.926 ( 0.000 0.448 -3.114) 3.146 28.157 ( 0.000 -0.312 -0.380) 0.492 28.157 ( 0.000 0.312 -0.380) 0.492 28.172 ( 0.000 -0.521 -0.477) 0.706 28.172 ( 0.000 0.521 -0.477) 0.706 28.218 ( 0.000 -0.240 0.030) 0.242 28.218 ( 0.000 0.240 0.030) 0.242 28.258 ( 0.000 -1.283 -0.542) 1.393 28.258 ( 0.000 1.283 -0.542) 1.393 31.086 ( 0.000 -3.462 -3.051) 4.614 31.086 ( 0.000 3.462 -3.051) 4.614 31.239 ( 0.000 -0.980 -1.311) 1.636 31.239 ( 0.000 0.980 -1.311) 1.636 31.333 ( 0.000 -1.828 -4.608) 4.957 31.333 ( 0.000 1.828 -4.608) 4.957 31.569 ( 0.000 -3.047 1.152) 3.257 31.569 ( 0.000 3.047 1.152) 3.257 31.626 ( 0.000 -3.355 -6.800) 7.583 31.626 ( 0.000 3.355 -6.800) 7.583 31.821 ( 0.000 -1.695 3.843) 4.200 31.821 ( 0.000 1.695 3.843) 4.200 32.015 ( 0.000 -0.134 5.943) 5.944 32.015 ( 0.000 0.134 5.943) 5.944 32.237 ( 0.000 -5.992 -2.344) 6.434 32.237 ( 0.000 5.992 -2.344) 6.434 32.422 ( 0.000 -2.907 7.142) 7.711 32.422 ( 0.000 2.907 7.142) 7.711 32.620 ( 0.000 -7.331 8.463) 11.197 32.620 ( 0.000 7.331 8.463) 11.197 33.814 ( 0.000 -10.948 6.277) 12.620 33.814 ( 0.000 10.948 6.277) 12.620 34.228 ( 0.000 -10.771 10.096) 14.763 34.228 ( 0.000 10.771 10.096) 14.763 ======================= Grid point 62 (26/45) ======================= q-point: ( 0.20 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 4.415 -4.596 12.360) 13.906 0.943 ( 4.415 4.596 12.360) 13.906 1.200 ( 4.466 -2.609 7.583) 9.179 1.200 ( 4.466 2.609 7.583) 9.179 1.289 ( 5.478 -5.691 10.577) 13.201 1.289 ( 5.478 5.691 10.577) 13.201 1.584 ( -3.350 -2.283 2.349) 4.685 1.584 ( -3.350 2.283 2.349) 4.685 1.614 ( -1.327 -1.399 2.184) 2.914 1.614 ( -1.327 1.399 2.184) 2.914 1.676 ( -2.619 -1.125 0.524) 2.898 1.676 ( -2.619 1.125 0.524) 2.898 1.810 ( -0.018 -4.289 6.396) 7.701 1.810 ( -0.018 4.289 6.396) 7.701 1.929 ( 5.499 -1.425 8.910) 10.567 1.929 ( 5.499 1.425 8.910) 10.567 1.985 ( 4.490 -2.252 0.108) 5.024 1.985 ( 4.490 2.252 0.108) 5.024 2.307 ( 1.231 -2.539 5.108) 5.836 2.307 ( 1.231 2.539 5.108) 5.836 2.410 ( -4.714 -1.116 6.887) 8.420 2.410 ( -4.714 1.116 6.887) 8.420 2.557 ( 8.182 -0.507 3.962) 9.105 2.557 ( 8.182 0.507 3.962) 9.105 2.837 ( 1.612 -0.238 6.289) 6.497 2.837 ( 1.612 0.238 6.289) 6.497 3.696 ( -8.683 -1.066 1.895) 8.951 3.696 ( -8.683 1.066 1.895) 8.951 3.940 ( 5.110 -2.941 -9.765) 11.406 3.940 ( 5.110 2.941 -9.765) 11.406 4.129 ( 8.646 -0.290 -0.184) 8.653 4.129 ( 8.646 0.290 -0.184) 8.653 4.357 ( 1.128 -0.236 -2.042) 2.345 4.357 ( 1.128 0.236 -2.042) 2.345 4.410 ( 1.419 -1.402 2.752) 3.399 4.410 ( 1.419 1.402 2.752) 3.399 4.633 ( -3.416 -0.771 -1.960) 4.013 4.633 ( -3.416 0.771 -1.960) 4.013 4.808 ( 1.001 -0.634 -0.953) 1.521 4.808 ( 1.001 0.634 -0.953) 1.521 4.975 ( -4.586 -2.867 -0.277) 5.416 4.975 ( -4.586 2.867 -0.277) 5.416 5.011 ( -5.151 -1.536 0.230) 5.380 5.011 ( -5.151 1.536 0.230) 5.380 5.221 ( 2.393 -2.150 -0.654) 3.283 5.221 ( 2.393 2.150 -0.654) 3.283 5.389 ( 3.161 -1.979 -6.463) 7.461 5.389 ( 3.161 1.979 -6.463) 7.461 5.513 ( -1.844 -0.393 -2.746) 3.331 5.513 ( -1.844 0.393 -2.746) 3.331 5.647 ( 0.274 -0.973 0.897) 1.351 5.647 ( 0.274 0.973 0.897) 1.351 5.683 ( 0.554 -1.235 -6.843) 6.975 5.683 ( 0.554 1.235 -6.843) 6.975 5.981 ( -1.850 -1.113 1.930) 2.896 5.981 ( -1.850 1.113 1.930) 2.896 6.203 ( -2.710 -0.538 1.038) 2.952 6.203 ( -2.710 0.538 1.038) 2.952 6.306 ( -1.656 -0.423 1.884) 2.544 6.306 ( -1.656 0.423 1.884) 2.544 6.381 ( 4.026 -0.919 3.104) 5.166 6.381 ( 4.026 0.919 3.104) 5.166 6.404 ( 5.152 -0.573 1.476) 5.390 6.404 ( 5.152 0.573 1.476) 5.390 6.546 ( -1.101 -0.641 0.203) 1.290 6.546 ( -1.101 0.641 0.203) 1.290 6.938 ( -6.590 -0.724 6.296) 9.143 6.938 ( -6.590 0.724 6.296) 9.143 7.026 ( 4.146 -0.178 1.493) 4.410 7.026 ( 4.146 0.178 1.493) 4.410 7.426 ( -2.058 -11.419 1.773) 11.737 7.426 ( -2.058 11.419 1.773) 11.737 12.495 ( 1.784 -0.071 -3.682) 4.092 12.495 ( 1.784 0.071 -3.682) 4.092 12.669 ( -2.716 -0.471 -3.086) 4.138 12.669 ( -2.716 0.471 -3.086) 4.138 12.839 ( 2.626 -0.552 1.453) 3.052 12.839 ( 2.626 0.552 1.453) 3.052 13.062 ( -3.640 -0.213 3.041) 4.748 13.062 ( -3.640 0.213 3.041) 4.748 13.644 ( 2.363 -0.176 1.470) 2.789 13.644 ( 2.363 0.176 1.470) 2.789 13.803 ( -2.092 -0.259 2.354) 3.159 13.803 ( -2.092 0.259 2.354) 3.159 13.949 ( 4.790 -0.065 2.868) 5.583 13.949 ( 4.790 0.065 2.868) 5.583 14.274 ( -2.906 -0.373 -1.374) 3.236 14.274 ( -2.906 0.373 -1.374) 3.236 17.022 ( 1.593 -0.748 -0.472) 1.822 17.022 ( 1.593 0.748 -0.472) 1.822 17.148 ( -0.789 -0.933 -0.300) 1.258 17.148 ( -0.789 0.933 -0.300) 1.258 17.221 ( 0.759 -1.255 0.230) 1.484 17.221 ( 0.759 1.255 0.230) 1.484 17.366 ( -1.488 -0.895 0.526) 1.815 17.366 ( -1.488 0.895 0.526) 1.815 17.423 ( 0.741 -0.668 -0.632) 1.181 17.423 ( 0.741 0.668 -0.632) 1.181 17.492 ( -0.392 -0.786 -2.311) 2.473 17.492 ( -0.392 0.786 -2.311) 2.473 17.844 ( 0.556 -0.754 0.174) 0.953 17.844 ( 0.556 0.754 0.174) 0.953 17.945 ( -1.356 -0.875 3.766) 4.097 17.945 ( -1.356 0.875 3.766) 4.097 18.581 ( 0.669 -2.002 0.424) 2.153 18.581 ( 0.669 2.002 0.424) 2.153 18.643 ( 0.073 -0.942 -1.605) 1.862 18.643 ( 0.073 0.942 -1.605) 1.862 18.887 ( -1.880 -1.829 -2.017) 3.308 18.887 ( -1.880 1.829 -2.017) 3.308 18.917 ( -1.044 -1.466 -2.768) 3.302 18.917 ( -1.044 1.466 -2.768) 3.302 28.127 ( -1.472 -0.343 -0.280) 1.537 28.127 ( -1.472 0.343 -0.280) 1.537 28.158 ( -1.681 -0.216 -0.179) 1.704 28.158 ( -1.681 0.216 -0.179) 1.704 28.241 ( 2.018 -0.186 -0.215) 2.038 28.241 ( 2.018 0.186 -0.215) 2.038 28.281 ( 1.293 -0.796 -0.577) 1.624 28.281 ( 1.293 0.796 -0.577) 1.624 31.102 ( 1.433 -3.496 -2.900) 4.763 31.102 ( 1.433 3.496 -2.900) 4.763 31.260 ( 0.333 -1.182 -2.230) 2.546 31.260 ( 0.333 1.182 -2.230) 2.546 31.327 ( 0.868 -1.605 -2.198) 2.857 31.327 ( 0.868 1.605 -2.198) 2.857 31.563 ( 0.490 -3.045 0.410) 3.111 31.563 ( 0.490 3.045 0.410) 3.111 31.647 ( 1.804 -4.006 -3.354) 5.527 31.647 ( 1.804 4.006 -3.354) 5.527 31.879 ( 3.377 -0.953 0.544) 3.551 31.879 ( 3.377 0.953 0.544) 3.551 32.062 ( 1.964 -0.135 6.940) 7.214 32.062 ( 1.964 0.135 6.940) 7.214 32.145 ( -6.342 -4.510 -4.281) 8.882 32.145 ( -6.342 4.510 -4.281) 8.882 32.458 ( 4.273 -1.088 5.870) 7.342 32.458 ( 4.273 1.088 5.870) 7.342 32.661 ( 2.982 -6.501 6.688) 9.793 32.661 ( 2.982 6.501 6.688) 9.793 33.816 ( 0.246 -11.241 6.149) 12.816 33.816 ( 0.246 11.241 6.149) 12.816 34.162 ( -5.717 -8.740 9.276) 13.968 34.162 ( -5.717 8.740 9.276) 13.968 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.40 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 8.732 -1.245 11.747) 14.690 1.083 ( 8.732 1.245 11.747) 14.690 1.262 ( -2.175 -3.065 9.567) 10.279 1.262 ( -2.175 3.065 9.567) 10.279 1.369 ( 2.175 -2.896 3.364) 4.944 1.369 ( 2.175 2.896 3.364) 4.944 1.447 ( -5.842 -2.473 2.433) 6.794 1.447 ( -5.842 2.473 2.433) 6.794 1.594 ( -0.813 -0.883 2.096) 2.416 1.594 ( -0.813 0.883 2.096) 2.416 1.637 ( -0.690 -3.372 1.596) 3.794 1.637 ( -0.690 3.372 1.596) 3.794 1.858 ( 3.395 -2.965 4.031) 6.047 1.858 ( 3.395 2.965 4.031) 6.047 2.020 ( 2.238 -1.973 1.137) 3.193 2.020 ( 2.238 1.973 1.137) 3.193 2.106 ( 5.531 -1.257 5.409) 7.837 2.106 ( 5.531 1.257 5.409) 7.837 2.223 ( -4.960 -0.437 1.763) 5.282 2.223 ( -4.960 0.437 1.763) 5.282 2.448 ( 4.086 -4.435 9.335) 11.113 2.448 ( 4.086 4.435 9.335) 11.113 2.567 ( -4.622 -1.760 11.187) 12.231 2.567 ( -4.622 1.760 11.187) 12.231 3.055 ( 16.647 -2.151 1.750) 16.876 3.055 ( 16.647 2.151 1.750) 16.876 3.421 ( -16.051 -1.478 1.023) 16.151 3.421 ( -16.051 1.478 1.023) 16.151 4.084 ( 6.227 -4.229 -9.526) 12.141 4.084 ( 6.227 4.229 -9.526) 12.141 4.221 ( -0.714 -3.838 -4.031) 5.612 4.221 ( -0.714 3.838 -4.031) 5.612 4.401 ( 2.293 -0.973 -4.238) 4.916 4.401 ( 2.293 0.973 -4.238) 4.916 4.463 ( 1.465 -0.762 -5.633) 5.870 4.463 ( 1.465 0.762 -5.633) 5.870 4.629 ( 5.758 -0.312 4.684) 7.429 4.629 ( 5.758 0.312 4.684) 7.429 4.794 ( -2.835 -2.195 0.518) 3.623 4.794 ( -2.835 2.195 0.518) 3.623 4.855 ( -5.182 -2.623 -0.974) 5.890 4.855 ( -5.182 2.623 -0.974) 5.890 4.892 ( -5.306 -1.034 2.502) 5.957 4.892 ( -5.306 1.034 2.502) 5.957 5.311 ( 5.057 -0.621 2.880) 5.853 5.311 ( 5.057 0.621 2.880) 5.853 5.415 ( -2.044 -0.802 1.667) 2.757 5.415 ( -2.044 0.802 1.667) 2.757 5.504 ( 2.564 -1.131 -9.835) 10.227 5.504 ( 2.564 1.131 -9.835) 10.227 5.608 ( -3.004 -1.062 -5.206) 6.104 5.608 ( -3.004 1.062 -5.206) 6.104 5.738 ( 3.556 -0.937 -0.856) 3.776 5.738 ( 3.556 0.937 -0.856) 3.776 5.902 ( -4.714 -0.438 -0.858) 4.812 5.902 ( -4.714 0.438 -0.858) 4.812 6.186 ( 1.292 -0.938 3.077) 3.466 6.186 ( 1.292 0.938 3.077) 3.466 6.248 ( -3.322 -0.695 2.666) 4.316 6.248 ( -3.322 0.695 2.666) 4.316 6.425 ( 2.269 -0.724 2.848) 3.712 6.425 ( 2.269 0.724 2.848) 3.712 6.492 ( -1.868 -0.807 1.209) 2.367 6.492 ( -1.868 0.807 1.209) 2.367 6.597 ( 8.178 -0.661 2.902) 8.702 6.597 ( 8.178 0.661 2.902) 8.702 6.769 ( -8.295 -0.207 5.965) 10.220 6.769 ( -8.295 0.207 5.965) 10.220 7.168 ( 7.983 -1.649 -0.767) 8.188 7.168 ( 7.983 1.649 -0.767) 8.188 7.337 ( -6.242 -4.999 -1.049) 8.066 7.337 ( -6.242 4.999 -1.049) 8.066 12.544 ( 2.791 -0.105 -3.856) 4.761 12.544 ( 2.791 0.105 -3.856) 4.761 12.607 ( -3.053 -0.257 -3.580) 4.712 12.607 ( -3.053 0.257 -3.580) 4.712 12.902 ( 3.377 -0.278 1.122) 3.569 12.902 ( 3.377 0.278 1.122) 3.569 12.979 ( -3.987 -0.072 1.680) 4.327 12.979 ( -3.987 0.072 1.680) 4.327 13.694 ( 2.088 -0.465 2.754) 3.487 13.694 ( 2.088 0.465 2.754) 3.487 13.759 ( -1.927 -0.451 3.261) 3.815 13.759 ( -1.927 0.451 3.261) 3.815 14.062 ( 5.417 -0.105 0.711) 5.464 14.062 ( 5.417 0.105 0.711) 5.464 14.192 ( -4.614 -0.190 -0.080) 4.618 14.192 ( -4.614 0.190 -0.080) 4.618 17.059 ( 1.747 -0.956 -0.680) 2.104 17.059 ( 1.747 0.956 -0.680) 2.104 17.115 ( -1.934 -0.729 -0.340) 2.095 17.115 ( -1.934 0.729 -0.340) 2.095 17.252 ( 1.841 -1.338 0.466) 2.323 17.252 ( 1.841 1.338 0.466) 2.323 17.328 ( -1.854 -0.730 0.922) 2.196 17.328 ( -1.854 0.730 0.922) 2.196 17.444 ( 1.019 -1.362 -2.174) 2.760 17.444 ( 1.019 1.362 -2.174) 2.760 17.481 ( -0.582 -1.923 -2.417) 3.143 17.481 ( -0.582 1.923 -2.417) 3.143 17.858 ( 0.587 -0.442 1.219) 1.424 17.858 ( 0.587 0.442 1.219) 1.424 17.917 ( -1.007 -0.596 2.631) 2.880 17.917 ( -1.007 0.596 2.631) 2.880 18.592 ( 0.311 -1.810 0.258) 1.855 18.592 ( 0.311 1.810 0.258) 1.855 18.644 ( -0.003 -2.325 -0.996) 2.529 18.644 ( -0.003 2.325 -0.996) 2.529 18.864 ( -0.194 -2.321 -1.395) 2.715 18.864 ( -0.194 2.321 -1.395) 2.715 18.890 ( -1.203 -2.364 -1.819) 3.216 18.890 ( -1.203 2.364 -1.819) 3.216 28.108 ( -0.283 -0.747 -0.241) 0.834 28.108 ( -0.283 0.747 -0.241) 0.834 28.127 ( -1.058 -0.714 0.101) 1.280 28.127 ( -1.058 0.714 0.101) 1.280 28.279 ( 1.267 -0.407 -0.551) 1.440 28.279 ( 1.267 0.407 -0.551) 1.440 28.297 ( 0.173 -0.533 -0.401) 0.690 28.297 ( 0.173 0.533 -0.401) 0.690 31.140 ( 1.976 -3.357 -2.152) 4.450 31.140 ( 1.976 3.357 -2.152) 4.450 31.220 ( -2.514 -3.960 -3.919) 6.113 31.220 ( -2.514 3.960 -3.919) 6.113 31.407 ( 5.111 -2.963 1.909) 6.209 31.407 ( 5.111 2.963 1.909) 6.209 31.534 ( -3.640 -2.793 2.516) 5.233 31.534 ( -3.640 2.793 2.516) 5.233 31.741 ( 7.196 -4.862 -5.520) 10.290 31.741 ( 7.196 4.862 -5.520) 10.290 31.909 ( -5.203 -4.307 -4.436) 8.081 31.909 ( -5.203 4.307 -4.436) 8.081 31.980 ( -0.688 -1.650 4.073) 4.448 31.980 ( -0.688 1.650 4.073) 4.448 32.089 ( -2.199 -1.509 4.338) 5.092 32.089 ( -2.199 1.509 4.338) 5.092 32.596 ( 6.339 -4.601 0.461) 7.847 32.596 ( 6.339 4.601 0.461) 7.847 32.703 ( 0.384 -8.571 4.816) 9.839 32.703 ( 0.384 8.571 4.816) 9.839 33.830 ( 1.024 -16.922 5.673) 17.877 33.830 ( 1.024 16.922 5.673) 17.877 34.036 ( -4.771 -13.821 8.330) 16.828 34.036 ( -4.771 13.821 8.330) 16.828 ======================= Grid point 75 (28/45) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 0.000 0.000 14.297) 14.297 1.256 ( 0.000 0.000 9.459) 9.459 1.320 ( 0.000 0.000 13.734) 13.734 1.374 ( 0.000 0.000 10.667) 10.667 1.467 ( 0.000 0.000 3.569) 3.569 1.508 ( 0.000 0.000 9.249) 9.249 1.577 ( 0.000 0.000 1.470) 1.470 1.608 ( 0.000 0.000 0.636) 0.636 1.622 ( 0.000 0.000 0.440) 0.440 1.667 ( 0.000 0.000 -1.988) 1.988 1.701 ( 0.000 0.000 1.004) 1.004 1.727 ( 0.000 0.000 0.862) 0.862 1.798 ( 0.000 0.000 -3.212) 3.212 1.876 ( 0.000 0.000 9.251) 9.251 1.996 ( 0.000 0.000 3.637) 3.637 2.058 ( 0.000 0.000 6.508) 6.508 2.119 ( 0.000 0.000 8.200) 8.200 2.127 ( 0.000 0.000 -0.199) 0.199 2.259 ( 0.000 0.000 6.783) 6.783 2.435 ( 0.000 0.000 0.367) 0.367 2.489 ( 0.000 0.000 7.978) 7.978 2.495 ( 0.000 0.000 -0.801) 0.801 2.539 ( 0.000 0.000 -2.606) 2.606 2.563 ( 0.000 0.000 6.941) 6.941 2.757 ( 0.000 0.000 -5.350) 5.350 2.880 ( 0.000 0.000 -5.778) 5.778 3.740 ( 0.000 0.000 -5.622) 5.622 3.793 ( 0.000 0.000 -0.166) 0.166 3.805 ( 0.000 0.000 -0.904) 0.904 3.841 ( 0.000 0.000 -5.280) 5.280 4.006 ( 0.000 0.000 4.869) 4.869 4.070 ( 0.000 0.000 3.588) 3.588 4.216 ( 0.000 0.000 -13.737) 13.737 4.243 ( 0.000 0.000 -11.356) 11.356 4.510 ( 0.000 0.000 8.562) 8.562 4.548 ( 0.000 0.000 -6.019) 6.019 4.552 ( 0.000 0.000 -15.893) 15.893 4.556 ( 0.000 0.000 7.580) 7.580 4.691 ( 0.000 0.000 -4.007) 4.007 4.784 ( 0.000 0.000 1.932) 1.932 4.800 ( 0.000 0.000 1.296) 1.296 4.943 ( 0.000 0.000 -19.197) 19.197 5.096 ( 0.000 0.000 3.415) 3.415 5.153 ( 0.000 0.000 1.750) 1.750 5.169 ( 0.000 0.000 -1.681) 1.681 5.218 ( 0.000 0.000 -4.068) 4.068 5.284 ( 0.000 0.000 7.524) 7.524 5.300 ( 0.000 0.000 8.875) 8.875 5.536 ( 0.000 0.000 3.300) 3.300 5.555 ( 0.000 0.000 3.196) 3.196 5.591 ( 0.000 0.000 -1.976) 1.976 5.597 ( 0.000 0.000 -0.562) 0.562 5.723 ( 0.000 0.000 6.993) 6.993 5.779 ( 0.000 0.000 7.835) 7.835 6.021 ( 0.000 0.000 3.575) 3.575 6.080 ( 0.000 0.000 -0.687) 0.687 6.175 ( 0.000 0.000 -0.604) 0.604 6.254 ( 0.000 0.000 -1.302) 1.302 6.327 ( 0.000 0.000 1.900) 1.900 6.327 ( 0.000 0.000 1.279) 1.279 6.363 ( 0.000 0.000 1.352) 1.352 6.367 ( 0.000 0.000 0.962) 0.962 6.493 ( 0.000 0.000 8.491) 8.491 6.522 ( 0.000 0.000 8.047) 8.047 6.527 ( 0.000 0.000 -0.455) 0.455 6.544 ( 0.000 0.000 -1.779) 1.779 6.960 ( 0.000 0.000 -0.738) 0.738 6.968 ( 0.000 0.000 -1.010) 1.010 7.156 ( 0.000 0.000 5.208) 5.208 7.169 ( 0.000 0.000 4.476) 4.476 7.195 ( 0.000 0.000 -1.842) 1.842 7.603 ( 0.000 0.000 -17.314) 17.314 12.417 ( 0.000 0.000 -2.059) 2.059 12.418 ( 0.000 0.000 -2.216) 2.216 12.630 ( 0.000 0.000 -2.342) 2.342 12.658 ( 0.000 0.000 -2.829) 2.829 12.833 ( 0.000 0.000 1.588) 1.588 12.847 ( 0.000 0.000 1.013) 1.013 13.162 ( 0.000 0.000 2.675) 2.675 13.179 ( 0.000 0.000 1.716) 1.716 13.623 ( 0.000 0.000 1.510) 1.510 13.640 ( 0.000 0.000 0.779) 0.779 13.788 ( 0.000 0.000 -2.360) 2.360 13.790 ( 0.000 0.000 -2.767) 2.767 14.026 ( 0.000 0.000 6.161) 6.161 14.040 ( 0.000 0.000 6.508) 6.508 14.272 ( 0.000 0.000 -1.581) 1.581 14.279 ( 0.000 0.000 -0.736) 0.736 16.986 ( 0.000 0.000 -0.122) 0.122 17.009 ( 0.000 0.000 -0.683) 0.683 17.142 ( 0.000 0.000 1.442) 1.442 17.164 ( 0.000 0.000 0.439) 0.439 17.230 ( 0.000 0.000 2.122) 2.122 17.300 ( 0.000 0.000 -1.453) 1.453 17.322 ( 0.000 0.000 -1.855) 1.855 17.344 ( 0.000 0.000 -0.426) 0.426 17.416 ( 0.000 0.000 0.507) 0.507 17.431 ( 0.000 0.000 -0.154) 0.154 17.445 ( 0.000 0.000 -1.297) 1.297 17.482 ( 0.000 0.000 -1.647) 1.647 17.813 ( 0.000 0.000 -0.184) 0.184 17.848 ( 0.000 0.000 -1.045) 1.045 18.006 ( 0.000 0.000 2.831) 2.831 18.049 ( 0.000 0.000 1.750) 1.750 18.539 ( 0.000 0.000 1.112) 1.112 18.588 ( 0.000 0.000 0.396) 0.396 18.643 ( 0.000 0.000 0.898) 0.898 18.675 ( 0.000 0.000 1.193) 1.193 18.823 ( 0.000 0.000 -2.109) 2.109 18.858 ( 0.000 0.000 -3.674) 3.674 18.862 ( 0.000 0.000 -3.511) 3.511 18.888 ( 0.000 0.000 -3.163) 3.163 28.154 ( 0.000 0.000 0.481) 0.481 28.157 ( 0.000 0.000 0.381) 0.381 28.165 ( 0.000 0.000 0.079) 0.079 28.183 ( 0.000 0.000 -0.034) 0.034 28.208 ( 0.000 0.000 -0.396) 0.396 28.212 ( 0.000 0.000 -0.815) 0.815 28.217 ( 0.000 0.000 -0.026) 0.026 28.275 ( 0.000 0.000 -1.115) 1.115 30.964 ( 0.000 0.000 -1.366) 1.366 31.131 ( 0.000 0.000 -4.842) 4.842 31.188 ( 0.000 0.000 0.816) 0.816 31.192 ( 0.000 0.000 -2.498) 2.498 31.227 ( 0.000 0.000 0.193) 0.193 31.358 ( 0.000 0.000 -5.667) 5.667 31.416 ( 0.000 0.000 -0.470) 0.470 31.539 ( 0.000 0.000 1.566) 1.566 31.576 ( 0.000 0.000 -5.695) 5.695 31.704 ( 0.000 0.000 3.804) 3.804 31.853 ( 0.000 0.000 5.522) 5.522 31.865 ( 0.000 0.000 -7.222) 7.222 31.954 ( 0.000 0.000 5.745) 5.745 32.051 ( 0.000 0.000 -0.793) 0.793 32.229 ( 0.000 0.000 6.837) 6.837 32.346 ( 0.000 0.000 -1.482) 1.482 32.348 ( 0.000 0.000 -1.658) 1.658 32.543 ( 0.000 0.000 -1.530) 1.530 32.675 ( 0.000 0.000 7.359) 7.359 33.080 ( 0.000 0.000 -5.070) 5.070 33.581 ( 0.000 0.000 16.752) 16.752 33.792 ( 0.000 0.000 2.968) 2.968 34.310 ( 0.000 0.000 9.887) 9.887 34.876 ( 0.000 0.000 -2.500) 2.500 ======================= Grid point 76 (29/45) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 9.404 0.000 12.909) 15.971 1.258 ( -0.068 0.000 8.320) 8.320 1.339 ( 1.890 0.000 10.748) 10.913 1.400 ( 1.995 0.000 8.411) 8.644 1.448 ( -2.508 0.000 3.776) 4.533 1.530 ( 1.682 0.000 9.476) 9.624 1.564 ( -1.022 0.000 1.102) 1.503 1.597 ( -1.182 0.000 0.992) 1.543 1.617 ( -3.138 0.000 1.055) 3.311 1.623 ( 0.513 0.000 1.068) 1.185 1.680 ( -1.042 0.000 1.695) 1.990 1.726 ( -0.849 0.000 1.452) 1.682 1.844 ( 3.822 0.000 -2.173) 4.397 1.922 ( 3.036 0.000 7.118) 7.739 2.000 ( 0.592 0.000 3.478) 3.528 2.052 ( -0.652 0.000 5.944) 5.980 2.141 ( 1.160 0.000 -0.055) 1.161 2.147 ( 3.282 0.000 6.442) 7.230 2.274 ( -5.109 0.000 -0.307) 5.118 2.370 ( 2.721 0.000 5.374) 6.024 2.418 ( -5.381 0.000 -1.634) 5.624 2.517 ( 2.030 0.000 -1.805) 2.717 2.647 ( 6.086 0.000 5.637) 8.295 2.682 ( 11.512 0.000 6.105) 13.030 2.855 ( 7.556 0.000 -1.724) 7.750 2.896 ( 0.122 0.000 -2.545) 2.547 3.626 ( -8.773 0.000 -5.433) 10.319 3.683 ( -10.152 0.000 -3.624) 10.779 3.738 ( -3.048 0.000 -3.663) 4.765 3.832 ( 1.948 0.000 -5.274) 5.622 4.067 ( -4.823 0.000 -6.960) 8.467 4.119 ( 7.452 0.000 -3.800) 8.365 4.210 ( 0.298 0.000 -11.278) 11.282 4.220 ( -0.245 0.000 -9.834) 9.837 4.468 ( -3.411 0.000 4.274) 5.468 4.529 ( -2.987 0.000 0.384) 3.011 4.615 ( 4.801 0.000 -0.815) 4.870 4.617 ( 5.447 0.000 -0.580) 5.478 4.711 ( 3.860 0.000 0.218) 3.866 4.785 ( -1.005 0.000 -3.002) 3.166 4.856 ( 4.181 0.000 1.738) 4.528 4.939 ( -0.703 0.000 -8.125) 8.155 5.044 ( -4.246 0.000 3.367) 5.419 5.078 ( -3.691 0.000 2.209) 4.302 5.252 ( 3.969 0.000 -2.604) 4.747 5.260 ( 2.767 0.000 -4.383) 5.183 5.298 ( 1.358 0.000 5.514) 5.679 5.319 ( 1.743 0.000 6.981) 7.196 5.523 ( -1.030 0.000 3.479) 3.628 5.528 ( -1.989 0.000 2.569) 3.249 5.582 ( -1.060 0.000 -1.232) 1.626 5.593 ( -0.594 0.000 0.595) 0.840 5.726 ( 1.009 0.000 5.892) 5.978 5.776 ( 0.196 0.000 6.371) 6.374 6.001 ( -2.374 0.000 3.216) 3.997 6.041 ( -3.730 0.000 0.308) 3.743 6.152 ( -0.708 0.000 -0.409) 0.818 6.223 ( -1.045 0.000 -0.999) 1.446 6.313 ( -2.472 0.000 0.552) 2.533 6.317 ( -3.351 0.000 0.246) 3.360 6.421 ( 6.192 0.000 1.714) 6.425 6.424 ( 4.683 0.000 -0.484) 4.708 6.489 ( -0.193 0.000 5.233) 5.236 6.530 ( 0.350 0.000 6.423) 6.433 6.554 ( 3.252 0.000 2.251) 3.955 6.564 ( 2.002 0.000 1.921) 2.775 6.986 ( 0.033 0.000 -0.587) 0.588 6.997 ( 1.665 0.000 -1.082) 1.986 7.061 ( -3.212 0.000 2.850) 4.294 7.094 ( -4.401 0.000 4.952) 6.625 7.257 ( 1.310 0.000 -1.007) 1.652 7.533 ( -6.515 0.000 -14.178) 15.604 12.434 ( 1.497 0.000 -2.241) 2.695 12.434 ( 1.667 0.000 -2.138) 2.712 12.601 ( -2.470 0.000 -2.203) 3.310 12.622 ( -2.936 0.000 -2.538) 3.881 12.854 ( 1.863 0.000 1.176) 2.203 12.871 ( 1.978 0.000 0.586) 2.063 13.107 ( -4.589 0.000 1.673) 4.884 13.109 ( -5.329 0.000 1.341) 5.495 13.672 ( 2.631 0.000 1.438) 2.999 13.683 ( 4.263 0.000 1.823) 4.637 13.799 ( 0.437 0.000 -1.859) 1.910 13.802 ( 0.857 0.000 -1.172) 1.452 14.036 ( 1.316 0.000 4.958) 5.130 14.059 ( 1.928 0.000 5.347) 5.684 14.247 ( -2.337 0.000 -1.181) 2.618 14.259 ( -1.938 0.000 -0.277) 1.958 17.004 ( 1.613 0.000 0.132) 1.618 17.029 ( 1.807 0.000 -0.558) 1.891 17.147 ( 0.010 0.000 1.462) 1.462 17.165 ( -0.324 0.000 0.467) 0.569 17.230 ( 0.388 0.000 1.749) 1.792 17.286 ( -2.273 0.000 0.780) 2.403 17.313 ( 1.009 0.000 -1.197) 1.566 17.356 ( 0.624 0.000 -2.393) 2.473 17.400 ( -1.381 0.000 0.267) 1.406 17.413 ( -1.839 0.000 0.719) 1.975 17.433 ( -0.645 0.000 -3.193) 3.257 17.468 ( -1.258 0.000 -2.371) 2.684 17.836 ( 2.040 0.000 0.185) 2.048 17.859 ( 0.977 0.000 -0.556) 1.124 17.985 ( -1.837 0.000 2.595) 3.179 18.024 ( -2.177 0.000 1.628) 2.719 18.548 ( 0.784 0.000 1.100) 1.351 18.594 ( 0.231 0.000 0.200) 0.306 18.648 ( 0.799 0.000 1.204) 1.445 18.694 ( 1.606 0.000 0.503) 1.683 18.797 ( -2.120 0.000 -1.532) 2.615 18.827 ( -2.022 0.000 -3.151) 3.744 18.879 ( 0.544 0.000 -3.201) 3.246 18.882 ( -0.397 0.000 -2.686) 2.715 28.117 ( -1.654 0.000 0.457) 1.716 28.131 ( -1.390 0.000 0.559) 1.498 28.158 ( -1.925 0.000 -0.352) 1.957 28.168 ( -1.011 0.000 -0.084) 1.015 28.231 ( 1.935 0.000 -0.229) 1.949 28.231 ( 2.162 0.000 -0.098) 2.164 28.254 ( 1.635 0.000 -0.578) 1.734 28.286 ( 0.733 0.000 -1.025) 1.260 30.981 ( 1.662 0.000 -1.370) 2.153 31.123 ( -0.595 0.000 -4.637) 4.675 31.177 ( -0.038 0.000 -0.716) 0.717 31.240 ( 4.335 0.000 1.575) 4.612 31.307 ( 5.742 0.000 -0.684) 5.783 31.332 ( -1.663 0.000 -4.957) 5.228 31.460 ( 3.527 0.000 0.567) 3.572 31.554 ( 1.074 0.000 1.322) 1.704 31.652 ( 4.151 0.000 -3.129) 5.198 31.680 ( -0.027 0.000 1.196) 1.196 31.794 ( -3.552 0.000 -5.282) 6.365 31.850 ( 1.569 0.000 1.836) 2.415 32.041 ( 0.947 0.000 2.596) 2.763 32.105 ( -0.462 0.000 -4.300) 4.325 32.162 ( -1.116 0.000 2.818) 3.031 32.208 ( -4.914 0.000 2.462) 5.496 32.387 ( 2.012 0.000 1.387) 2.444 32.601 ( -5.195 0.000 7.494) 9.118 32.678 ( 7.250 0.000 -4.110) 8.334 33.035 ( -3.827 0.000 -5.969) 7.091 33.627 ( 3.869 0.000 17.726) 18.144 33.790 ( -0.341 0.000 5.661) 5.671 34.301 ( -0.310 0.000 8.313) 8.319 34.759 ( -10.292 0.000 -0.227) 10.294 ======================= Grid point 77 (30/45) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 1.710 0.000 6.252) 6.482 1.348 ( -5.603 0.000 3.769) 6.753 1.388 ( 4.126 0.000 8.162) 9.146 1.412 ( 9.271 0.000 7.026) 11.632 1.429 ( -0.160 0.000 5.380) 5.382 1.544 ( 0.273 0.000 1.720) 1.742 1.562 ( -0.209 0.000 5.978) 5.982 1.571 ( -1.086 0.000 1.424) 1.791 1.586 ( -0.367 0.000 6.585) 6.595 1.621 ( -3.692 0.000 4.823) 6.074 1.667 ( -1.953 0.000 2.535) 3.200 1.668 ( -0.330 0.000 1.491) 1.527 1.923 ( 3.182 0.000 2.033) 3.776 1.959 ( 0.015 0.000 3.985) 3.985 2.027 ( 1.684 0.000 2.330) 2.875 2.048 ( -0.163 0.000 3.176) 3.181 2.148 ( -1.464 0.000 1.867) 2.373 2.157 ( -0.211 0.000 0.542) 0.582 2.247 ( 3.524 0.000 0.508) 3.560 2.313 ( -3.907 0.000 1.096) 4.058 2.526 ( 8.939 0.000 5.846) 10.681 2.579 ( 3.342 0.000 0.311) 3.356 2.663 ( -3.190 0.000 1.477) 3.515 2.717 ( -7.416 0.000 0.777) 7.457 3.069 ( 15.450 0.000 2.324) 15.623 3.102 ( 14.774 0.000 0.301) 14.777 3.389 ( -13.594 0.000 -2.476) 13.818 3.421 ( -14.342 0.000 -2.266) 14.519 3.753 ( 4.542 0.000 -11.544) 12.405 3.896 ( -7.939 0.000 -13.490) 15.652 3.968 ( 8.876 0.000 -12.249) 15.127 4.157 ( -6.820 0.000 -12.211) 13.987 4.264 ( 6.546 0.000 -8.266) 10.544 4.264 ( 3.827 0.000 -8.533) 9.351 4.373 ( -4.971 0.000 -1.646) 5.237 4.421 ( -6.719 0.000 -2.493) 7.167 4.736 ( 4.881 0.000 4.402) 6.573 4.742 ( 6.627 0.000 3.225) 7.370 4.792 ( 1.754 0.000 4.753) 5.067 4.814 ( 4.546 0.000 1.267) 4.719 4.884 ( -5.018 0.000 1.925) 5.375 4.917 ( 1.356 0.000 4.937) 5.120 4.938 ( -4.633 0.000 3.293) 5.684 4.997 ( -4.119 0.000 4.241) 5.912 5.294 ( 0.558 0.000 -2.741) 2.797 5.294 ( 0.495 0.000 -0.359) 0.612 5.352 ( 2.865 0.000 -4.646) 5.459 5.367 ( 1.786 0.000 -2.143) 2.789 5.502 ( -0.107 0.000 3.233) 3.235 5.510 ( -0.110 0.000 4.425) 4.426 5.547 ( -1.333 0.000 2.569) 2.894 5.567 ( -1.932 0.000 3.475) 3.976 5.794 ( 5.372 0.000 3.950) 6.668 5.811 ( 3.449 0.000 4.652) 5.791 5.917 ( -5.187 0.000 4.183) 6.663 5.932 ( -6.353 0.000 3.180) 7.105 6.170 ( 2.408 0.000 -0.776) 2.530 6.223 ( 0.274 0.000 -1.160) 1.192 6.244 ( -2.916 0.000 -0.324) 2.934 6.262 ( -2.078 0.000 -0.519) 2.142 6.464 ( -0.040 0.000 3.201) 3.202 6.467 ( 0.084 0.000 -0.005) 0.084 6.518 ( 0.876 0.000 -0.490) 1.004 6.528 ( -0.394 0.000 3.197) 3.221 6.689 ( 9.834 0.000 4.841) 10.961 6.690 ( 8.520 0.000 3.969) 9.399 6.865 ( -7.940 0.000 3.715) 8.766 6.897 ( -9.132 0.000 4.082) 10.002 7.123 ( 4.737 0.000 -0.666) 4.784 7.142 ( 6.235 0.000 -1.682) 6.457 7.241 ( -1.729 0.000 -2.948) 3.417 7.356 ( -9.472 0.000 -8.357) 12.631 12.477 ( 2.524 0.000 -2.260) 3.388 12.482 ( 2.754 0.000 -2.285) 3.578 12.541 ( -2.950 0.000 -2.188) 3.673 12.553 ( -3.385 0.000 -2.366) 4.130 12.908 ( 3.312 0.000 0.611) 3.368 12.921 ( 2.732 0.000 0.333) 2.752 13.003 ( -4.321 0.000 0.536) 4.354 13.003 ( -4.727 0.000 0.518) 4.755 13.733 ( 2.891 0.000 1.853) 3.434 13.758 ( 2.371 0.000 2.112) 3.175 13.790 ( -1.163 0.000 0.599) 1.309 13.804 ( -0.830 0.000 1.065) 1.351 14.091 ( 3.709 0.000 1.832) 4.137 14.119 ( 3.346 0.000 2.522) 4.190 14.181 ( -3.587 0.000 0.227) 3.594 14.202 ( -3.367 0.000 1.036) 3.522 17.049 ( 2.640 0.000 0.912) 2.793 17.076 ( 2.185 0.000 0.109) 2.188 17.118 ( -2.437 0.000 1.309) 2.766 17.136 ( -2.263 0.000 0.421) 2.302 17.259 ( 1.951 0.000 1.048) 2.215 17.269 ( 0.620 0.000 1.612) 1.727 17.327 ( -0.097 0.000 0.710) 0.716 17.346 ( -2.013 0.000 -0.144) 2.019 17.378 ( -0.055 0.000 -1.812) 1.813 17.385 ( -0.216 0.000 -1.967) 1.979 17.422 ( -0.167 0.000 -4.219) 4.222 17.438 ( -1.415 0.000 -3.744) 4.003 17.885 ( 1.396 0.000 0.554) 1.502 17.886 ( 2.196 0.000 0.804) 2.339 17.945 ( -1.378 0.000 1.815) 2.279 17.969 ( -2.773 0.000 1.333) 3.077 18.567 ( 1.007 0.000 0.984) 1.408 18.587 ( -0.794 0.000 0.559) 0.971 18.686 ( 2.619 0.000 1.016) 2.809 18.733 ( 2.077 0.000 -1.135) 2.367 18.745 ( -2.799 0.000 0.007) 2.799 18.779 ( -2.361 0.000 -2.508) 3.445 18.878 ( 0.087 0.000 -2.144) 2.145 18.883 ( -0.155 0.000 -2.459) 2.464 28.097 ( -0.242 0.000 0.556) 0.606 28.106 ( -0.988 0.000 0.660) 1.188 28.133 ( -0.224 0.000 -0.215) 0.310 28.144 ( -1.035 0.000 -0.102) 1.040 28.265 ( 1.070 0.000 -0.246) 1.097 28.268 ( 0.938 0.000 -0.170) 0.954 28.279 ( 0.939 0.000 -0.780) 1.221 28.293 ( -0.166 0.000 -0.891) 0.906 31.029 ( 2.816 0.000 -1.242) 3.077 31.089 ( -2.605 0.000 -1.978) 3.271 31.209 ( 2.674 0.000 -1.543) 3.088 31.268 ( -2.488 0.000 -1.695) 3.010 31.368 ( 5.097 0.000 0.711) 5.146 31.415 ( 2.726 0.000 -1.362) 3.047 31.549 ( 1.298 0.000 1.333) 1.861 31.577 ( 6.273 0.000 2.344) 6.697 31.624 ( -4.500 0.000 -1.167) 4.649 31.722 ( -4.217 0.000 -0.981) 4.330 31.752 ( 3.858 0.000 -3.703) 5.348 31.894 ( -5.364 0.000 -6.460) 8.396 31.992 ( 2.727 0.000 0.191) 2.734 32.043 ( 3.328 0.000 0.519) 3.368 32.144 ( -3.039 0.000 2.494) 3.931 32.198 ( -3.494 0.000 3.653) 5.055 32.448 ( 3.539 0.000 -0.939) 3.662 32.502 ( -2.642 0.000 -0.062) 2.642 32.821 ( 6.152 0.000 -4.034) 7.357 32.939 ( -5.210 0.000 -5.966) 7.921 33.714 ( 3.835 0.000 17.475) 17.891 33.771 ( -1.668 0.000 12.033) 12.148 34.336 ( 4.728 0.000 5.223) 7.045 34.513 ( -11.558 0.000 3.072) 11.959 ======================= Grid point 80 (31/45) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 2.922 14.473) 14.766 1.227 ( 0.000 -2.856 11.691) 12.035 1.309 ( 0.000 -0.649 12.298) 12.316 1.380 ( 0.000 -2.478 8.385) 8.744 1.408 ( 0.000 0.104 8.637) 8.638 1.537 ( 0.000 -3.858 3.984) 5.546 1.587 ( 0.000 4.762 2.901) 5.576 1.614 ( 0.000 0.594 0.147) 0.612 1.635 ( 0.000 1.154 -0.059) 1.155 1.667 ( 0.000 0.459 0.030) 0.460 1.685 ( 0.000 -1.193 -0.044) 1.194 1.735 ( 0.000 0.397 0.841) 0.930 1.831 ( 0.000 2.841 -2.835) 4.014 1.895 ( 0.000 1.195 4.758) 4.905 1.999 ( 0.000 0.188 5.678) 5.681 2.043 ( 0.000 -1.603 7.138) 7.316 2.069 ( 0.000 -3.418 3.947) 5.221 2.102 ( 0.000 -1.772 8.391) 8.576 2.314 ( 0.000 3.964 4.076) 5.685 2.410 ( 0.000 -2.016 0.690) 2.131 2.499 ( 0.000 0.919 7.082) 7.142 2.510 ( 0.000 0.917 -0.258) 0.953 2.539 ( 0.000 0.079 -1.993) 1.994 2.557 ( 0.000 -0.645 6.029) 6.063 2.777 ( 0.000 2.116 -5.411) 5.810 2.864 ( 0.000 -1.724 -5.662) 5.919 3.756 ( 0.000 1.582 -5.563) 5.784 3.793 ( 0.000 -0.030 -0.251) 0.253 3.802 ( 0.000 -0.271 -0.773) 0.820 3.827 ( 0.000 -1.445 -5.270) 5.465 4.014 ( 0.000 0.868 4.611) 4.692 4.059 ( 0.000 -1.128 3.724) 3.891 4.224 ( 0.000 0.753 -13.170) 13.192 4.244 ( 0.000 -0.040 -11.378) 11.378 4.505 ( 0.000 -0.128 4.338) 4.340 4.529 ( 0.000 -1.193 1.070) 1.603 4.573 ( 0.000 1.046 -0.050) 1.047 4.574 ( 0.000 1.510 -9.655) 9.772 4.712 ( 0.000 2.458 -6.261) 6.726 4.781 ( 0.000 -0.452 1.135) 1.222 4.803 ( 0.000 0.424 0.394) 0.579 4.907 ( 0.000 -3.784 -17.087) 17.501 5.105 ( 0.000 0.904 2.967) 3.102 5.145 ( 0.000 -0.857 1.905) 2.089 5.176 ( 0.000 0.758 -1.908) 2.053 5.211 ( 0.000 -0.750 -3.634) 3.711 5.287 ( 0.000 0.254 7.800) 7.804 5.298 ( 0.000 -0.234 8.713) 8.716 5.539 ( 0.000 0.252 3.160) 3.170 5.551 ( 0.000 -0.375 3.030) 3.053 5.592 ( 0.000 0.137 -1.619) 1.625 5.596 ( 0.000 -0.114 -0.717) 0.726 5.734 ( 0.000 1.038 7.161) 7.236 5.772 ( 0.000 -0.707 7.781) 7.813 6.029 ( 0.000 0.841 2.735) 2.861 6.070 ( 0.000 -1.017 -0.140) 1.027 6.186 ( 0.000 1.192 -0.877) 1.480 6.242 ( 0.000 -1.272 -1.272) 1.798 6.328 ( 0.000 0.145 1.773) 1.779 6.330 ( 0.000 0.192 1.288) 1.302 6.365 ( 0.000 0.104 1.359) 1.363 6.365 ( 0.000 -0.091 1.161) 1.165 6.495 ( 0.000 0.192 7.674) 7.676 6.513 ( 0.000 -0.739 6.698) 6.739 6.533 ( 0.000 0.640 0.041) 0.641 6.547 ( 0.000 0.138 -0.205) 0.247 6.962 ( 0.000 0.184 -0.794) 0.815 6.967 ( 0.000 -0.086 -0.972) 0.976 7.153 ( 0.000 0.009 4.974) 4.974 7.165 ( 0.000 -0.391 4.604) 4.620 7.249 ( 0.000 5.626 -3.315) 6.530 7.535 ( 0.000 -7.065 -14.339) 15.986 12.417 ( 0.000 0.039 -2.086) 2.086 12.418 ( 0.000 -0.009 -2.197) 2.197 12.634 ( 0.000 0.426 -2.378) 2.416 12.654 ( 0.000 -0.432 -2.723) 2.757 12.836 ( 0.000 0.216 1.481) 1.496 12.845 ( 0.000 -0.192 1.075) 1.092 13.165 ( 0.000 0.270 2.572) 2.586 13.177 ( 0.000 -0.264 1.900) 1.918 13.626 ( 0.000 0.278 1.401) 1.429 13.638 ( 0.000 -0.246 0.883) 0.916 13.788 ( 0.000 -0.006 -2.428) 2.428 13.790 ( 0.000 -0.078 -2.713) 2.714 14.028 ( 0.000 0.243 6.221) 6.226 14.038 ( 0.000 -0.209 6.464) 6.467 14.272 ( 0.000 0.073 -1.445) 1.447 14.278 ( 0.000 -0.174 -0.840) 0.858 16.989 ( 0.000 0.318 -0.175) 0.363 17.005 ( 0.000 -0.395 -0.566) 0.690 17.147 ( 0.000 0.530 1.286) 1.391 17.164 ( 0.000 -0.081 0.504) 0.510 17.225 ( 0.000 -0.273 1.656) 1.678 17.266 ( 0.000 -2.601 0.053) 2.601 17.341 ( 0.000 1.663 -1.574) 2.290 17.360 ( 0.000 0.873 -1.440) 1.684 17.419 ( 0.000 0.323 0.401) 0.515 17.433 ( 0.000 0.056 0.135) 0.146 17.448 ( 0.000 0.305 -1.384) 1.417 17.474 ( 0.000 -0.859 -1.489) 1.720 17.817 ( 0.000 0.425 -0.354) 0.553 17.841 ( 0.000 -0.705 -0.950) 1.183 18.012 ( 0.000 0.637 2.647) 2.722 18.042 ( 0.000 -0.681 1.879) 1.999 18.553 ( 0.000 1.426 0.913) 1.693 18.590 ( 0.000 0.088 0.261) 0.276 18.642 ( 0.000 -0.102 1.119) 1.123 18.661 ( 0.000 -1.287 1.492) 1.971 18.834 ( 0.000 1.103 -2.324) 2.573 18.854 ( 0.000 -0.410 -3.584) 3.607 18.857 ( 0.000 -0.396 -3.572) 3.594 18.881 ( 0.000 -0.800 -3.171) 3.271 28.153 ( 0.000 0.043 0.365) 0.367 28.161 ( 0.000 -0.328 0.179) 0.373 28.162 ( 0.000 0.379 0.377) 0.535 28.178 ( 0.000 -0.474 -0.013) 0.474 28.210 ( 0.000 0.177 -0.448) 0.482 28.212 ( 0.000 0.008 -0.752) 0.752 28.227 ( 0.000 1.010 -0.160) 1.022 28.267 ( 0.000 -0.833 -0.913) 1.236 30.983 ( 0.000 2.137 -1.432) 2.573 31.100 ( 0.000 -3.169 -2.673) 4.146 31.185 ( 0.000 0.857 -3.380) 3.487 31.222 ( 0.000 2.053 -0.194) 2.062 31.227 ( 0.000 -0.276 -0.570) 0.633 31.315 ( 0.000 -3.184 -3.292) 4.580 31.449 ( 0.000 2.464 -3.350) 4.159 31.552 ( 0.000 -2.505 -5.593) 6.128 31.561 ( 0.000 2.454 2.344) 3.394 31.676 ( 0.000 -2.766 3.784) 4.688 31.877 ( 0.000 2.252 5.512) 5.954 31.905 ( 0.000 4.024 -7.157) 8.211 31.943 ( 0.000 -1.072 5.487) 5.591 32.047 ( 0.000 -1.318 -2.897) 3.183 32.251 ( 0.000 2.311 6.893) 7.270 32.334 ( 0.000 -1.132 2.007) 2.305 32.385 ( 0.000 4.113 -1.973) 4.561 32.529 ( 0.000 -1.640 -1.695) 2.358 32.675 ( 0.000 0.643 5.965) 6.000 32.932 ( 0.000 -12.375 0.014) 12.375 33.734 ( 0.000 11.953 8.667) 14.764 33.827 ( 0.000 3.227 2.422) 4.035 34.322 ( 0.000 2.620 11.519) 11.814 34.744 ( 0.000 -13.577 2.124) 13.742 ======================= Grid point 81 (32/45) ======================= q-point: ( 0.20 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 7.424 0.606 12.978) 14.964 1.237 ( 0.956 -1.814 10.532) 10.730 1.340 ( 2.637 0.200 9.550) 9.910 1.404 ( 0.307 -3.032 5.808) 6.559 1.419 ( 1.925 1.907 7.987) 8.435 1.526 ( -0.957 -2.771 4.493) 5.364 1.580 ( -1.704 2.464 3.912) 4.927 1.613 ( -0.145 1.462 0.715) 1.634 1.624 ( -2.059 0.427 0.131) 2.107 1.636 ( -0.236 1.615 1.775) 2.412 1.674 ( -0.802 -0.681 0.969) 1.431 1.726 ( -1.450 -0.400 1.438) 2.081 1.843 ( 1.895 1.002 0.074) 2.145 1.935 ( 2.359 -0.458 2.192) 3.253 1.995 ( 0.484 0.129 5.680) 5.702 2.046 ( 0.039 -0.755 5.768) 5.817 2.099 ( 2.718 -2.167 2.474) 4.267 2.133 ( 3.074 -1.639 6.593) 7.457 2.313 ( -5.378 2.881 -0.823) 6.157 2.370 ( 0.534 -0.200 3.103) 3.155 2.435 ( -2.790 1.851 -0.591) 3.400 2.505 ( 1.533 -1.254 -1.795) 2.673 2.655 ( 7.115 0.722 6.001) 9.336 2.679 ( 10.837 -0.373 6.241) 12.511 2.861 ( 6.461 0.706 -1.983) 6.795 2.891 ( 1.280 -0.570 -2.400) 2.779 3.637 ( -9.182 1.117 -5.092) 10.559 3.676 ( -10.102 -0.718 -3.759) 10.803 3.748 ( -2.113 1.201 -3.835) 4.540 3.816 ( 1.434 -1.686 -5.019) 5.485 4.087 ( -2.370 1.996 -5.911) 6.674 4.126 ( 6.702 0.547 -3.487) 7.575 4.202 ( 0.189 -0.685 -11.795) 11.817 4.212 ( -1.789 -0.842 -11.096) 11.271 4.471 ( -3.201 0.474 3.613) 4.850 4.516 ( -2.756 -1.332 1.370) 3.354 4.619 ( 4.620 0.401 -1.169) 4.783 4.623 ( 4.511 0.274 0.404) 4.538 4.726 ( 3.091 1.600 -1.523) 3.799 4.784 ( 0.145 -0.440 -3.347) 3.379 4.857 ( 3.493 0.421 1.067) 3.677 4.920 ( 0.437 -1.961 -6.025) 6.351 5.049 ( -4.283 0.561 3.151) 5.346 5.073 ( -3.890 -0.498 2.352) 4.573 5.251 ( 3.551 -0.028 -2.179) 4.167 5.257 ( 3.434 -0.252 -3.331) 4.791 5.302 ( 1.207 0.394 4.582) 4.755 5.317 ( 1.613 -0.294 6.176) 6.390 5.520 ( -1.874 -0.002 2.971) 3.513 5.531 ( -1.365 -0.104 2.907) 3.213 5.586 ( -0.724 0.421 -0.792) 1.153 5.595 ( -0.094 0.132 0.408) 0.439 5.732 ( 0.563 0.699 6.118) 6.183 5.769 ( 0.130 -0.825 6.506) 6.560 6.006 ( -2.601 0.524 2.573) 3.696 6.034 ( -3.549 -0.735 0.589) 3.671 6.163 ( -0.731 1.175 -0.625) 1.518 6.213 ( -0.960 -1.029 -1.001) 1.727 6.315 ( -2.721 0.211 0.482) 2.771 6.318 ( -3.185 0.089 0.264) 3.197 6.420 ( 6.160 -0.027 1.341) 6.304 6.423 ( 4.921 -0.140 -0.088) 4.924 6.494 ( -0.195 0.510 5.320) 5.348 6.523 ( 0.415 -0.740 6.029) 6.088 6.557 ( 2.902 0.339 2.360) 3.756 6.565 ( 2.022 0.064 2.166) 2.964 6.991 ( 0.792 0.450 -0.847) 1.244 6.997 ( 1.670 0.035 -1.098) 1.999 7.068 ( -4.009 0.729 3.317) 5.254 7.092 ( -4.547 -0.304 4.691) 6.540 7.283 ( 0.486 3.059 -2.361) 3.895 7.480 ( -5.225 -5.401 -11.724) 13.926 12.434 ( 1.554 0.030 -2.213) 2.704 12.435 ( 1.639 0.025 -2.178) 2.726 12.605 ( -2.535 0.330 -2.238) 3.397 12.619 ( -2.865 -0.318 -2.478) 3.801 12.857 ( 1.890 0.276 1.074) 2.191 12.868 ( 1.974 -0.241 0.658) 2.095 13.107 ( -4.762 0.033 1.603) 5.025 13.109 ( -5.183 -0.012 1.404) 5.369 13.673 ( 2.828 0.122 1.511) 3.209 13.680 ( 3.965 -0.209 1.792) 4.356 13.800 ( 0.667 0.129 -1.751) 1.878 13.803 ( 0.878 0.074 -1.271) 1.547 14.037 ( 1.235 0.180 4.976) 5.130 14.054 ( 1.663 -0.533 5.251) 5.534 14.249 ( -2.171 0.244 -0.988) 2.398 14.258 ( -1.893 -0.138 -0.356) 1.931 17.007 ( 1.605 0.320 0.066) 1.637 17.025 ( 1.739 -0.470 -0.418) 1.849 17.149 ( -0.185 0.318 1.332) 1.382 17.164 ( -0.440 -0.169 0.640) 0.795 17.226 ( 0.409 -0.083 1.451) 1.509 17.265 ( -0.103 -1.840 0.760) 1.993 17.333 ( -0.211 1.674 -1.179) 2.059 17.360 ( 0.023 0.213 -2.107) 2.118 17.404 ( -1.234 0.545 0.096) 1.352 17.415 ( -1.777 0.237 0.605) 1.892 17.437 ( -0.737 0.206 -2.714) 2.819 17.460 ( -1.110 -0.801 -2.295) 2.672 17.837 ( 1.765 0.157 0.015) 1.772 17.853 ( 1.120 -0.574 -0.447) 1.335 17.991 ( -1.854 0.622 2.436) 3.124 18.018 ( -2.074 -0.592 1.765) 2.787 18.562 ( 0.752 1.422 0.902) 1.845 18.597 ( 0.434 0.216 0.191) 0.521 18.642 ( 0.175 -0.520 1.320) 1.430 18.673 ( 0.965 -1.861 0.906) 2.284 18.813 ( -1.485 1.398 -1.918) 2.799 18.834 ( -1.429 0.816 -3.157) 3.560 18.864 ( 0.007 -1.251 -2.737) 3.009 18.878 ( -0.120 -0.737 -3.029) 3.119 28.120 ( -1.634 0.306 0.379) 1.705 28.131 ( -1.247 -0.037 0.434) 1.321 28.156 ( -1.837 -0.109 -0.149) 1.846 28.166 ( -1.108 -0.328 0.004) 1.156 28.230 ( 1.874 0.177 -0.274) 1.902 28.236 ( 1.993 0.156 -0.289) 2.020 28.258 ( 1.568 0.409 -0.515) 1.701 28.281 ( 0.902 -0.563 -0.880) 1.381 31.000 ( 1.646 2.110 -1.465) 3.051 31.113 ( 1.293 -2.415 -3.155) 4.178 31.163 ( -1.525 0.592 -2.200) 2.742 31.250 ( 1.081 -1.744 -1.328) 2.444 31.281 ( 3.894 0.827 -0.468) 4.009 31.343 ( 4.361 -0.413 -0.555) 4.416 31.493 ( 2.920 3.350 -1.328) 4.638 31.560 ( 1.205 0.659 0.985) 1.690 31.633 ( 4.267 -1.931 -2.907) 5.512 31.651 ( -0.419 -2.705 1.534) 3.138 31.825 ( -3.615 3.024 -4.922) 6.815 31.870 ( 0.779 1.523 1.125) 2.048 32.037 ( 0.963 -0.361 1.821) 2.091 32.077 ( -1.926 -2.545 -4.576) 5.579 32.181 ( -1.297 1.711 3.779) 4.346 32.217 ( -4.148 0.528 3.174) 5.249 32.439 ( 2.885 5.311 1.185) 6.160 32.593 ( -2.159 -1.212 6.909) 7.339 32.657 ( 3.267 -0.862 -3.938) 5.189 32.911 ( -1.506 -11.094 -1.935) 11.362 33.750 ( 1.076 10.331 10.132) 14.510 33.856 ( 2.857 5.956 5.446) 8.562 34.289 ( -2.607 0.092 10.109) 10.440 34.641 ( -9.063 -12.172 3.510) 15.576 ======================= Grid point 82 (33/45) ======================= q-point: ( 0.40 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 1.728 0.291 6.253) 6.493 1.356 ( 6.697 -3.653 8.023) 11.071 1.371 ( -3.158 2.057 3.946) 5.457 1.406 ( 3.115 0.158 4.919) 5.824 1.445 ( 0.217 1.505 6.520) 6.695 1.510 ( 0.192 -2.340 5.792) 6.249 1.534 ( -1.329 -0.966 4.487) 4.779 1.580 ( -3.479 -1.694 4.412) 5.869 1.613 ( -0.913 0.820 3.421) 3.635 1.627 ( -1.183 2.763 3.769) 4.821 1.649 ( -0.323 -0.588 1.637) 1.769 1.691 ( -0.386 0.339 1.806) 1.878 1.906 ( 3.030 -0.385 3.102) 4.353 1.975 ( 2.005 -0.897 2.524) 3.346 2.011 ( -0.304 0.274 3.522) 3.546 2.054 ( 0.379 0.081 1.901) 1.940 2.144 ( 0.842 0.824 -0.050) 1.179 2.190 ( 0.508 1.543 3.858) 4.186 2.234 ( 0.740 -0.660 -0.595) 1.156 2.300 ( -3.597 -1.518 1.691) 4.254 2.535 ( 7.389 0.913 4.334) 8.614 2.571 ( 3.858 -0.788 0.035) 3.938 2.677 ( -3.529 1.317 2.450) 4.493 2.715 ( -6.075 -0.320 1.409) 6.245 3.075 ( 15.269 0.688 1.902) 15.402 3.099 ( 14.830 -0.345 0.471) 14.842 3.392 ( -13.853 0.438 -2.380) 14.063 3.416 ( -14.291 -0.565 -2.294) 14.485 3.783 ( 5.122 3.128 -11.423) 12.904 3.926 ( 2.954 -0.486 -12.791) 13.136 3.943 ( -2.820 1.107 -12.660) 13.017 4.121 ( -6.999 -3.863 -12.964) 15.231 4.264 ( 5.630 0.152 -8.417) 10.128 4.269 ( 4.944 0.241 -8.594) 9.917 4.378 ( -5.134 0.704 -1.571) 5.415 4.415 ( -6.309 -0.711 -2.271) 6.743 4.736 ( 5.549 0.066 4.149) 6.929 4.744 ( 6.573 -0.054 3.840) 7.612 4.798 ( 2.203 1.064 3.903) 4.607 4.833 ( 3.621 1.371 1.864) 4.298 4.874 ( -3.831 -0.806 3.120) 5.006 4.907 ( 0.728 -1.098 4.210) 4.411 4.946 ( -5.189 0.909 3.229) 6.179 4.990 ( -3.975 -0.835 4.031) 5.722 5.300 ( 1.443 0.848 -1.194) 2.055 5.307 ( 0.280 1.070 -2.871) 3.077 5.343 ( 2.692 -0.958 -4.210) 5.088 5.355 ( 1.484 -1.212 -2.002) 2.771 5.479 ( -1.476 -0.700 3.816) 4.152 5.507 ( -0.976 -1.661 4.251) 4.667 5.566 ( -0.696 2.447 2.245) 3.393 5.591 ( -0.289 1.329 3.512) 3.766 5.786 ( 4.289 -0.519 4.294) 6.091 5.804 ( 3.681 -0.857 5.165) 6.400 5.918 ( -5.224 0.197 3.463) 6.271 5.929 ( -5.837 -0.261 3.135) 6.631 6.179 ( 2.241 0.978 -0.785) 2.568 6.219 ( 1.170 -0.631 -0.903) 1.607 6.246 ( -3.350 0.325 -0.744) 3.447 6.261 ( -2.354 -0.221 -0.660) 2.455 6.467 ( 0.078 0.548 1.984) 2.060 6.478 ( 0.189 0.935 1.493) 1.772 6.508 ( 0.561 -1.015 0.337) 1.207 6.522 ( -0.305 -0.784 2.371) 2.516 6.689 ( 9.532 0.041 4.673) 10.617 6.690 ( 8.639 0.011 4.071) 9.551 6.871 ( -8.256 0.608 3.776) 9.099 6.893 ( -9.112 -0.413 4.042) 9.977 7.127 ( 5.205 0.522 -1.036) 5.333 7.145 ( 6.814 0.088 -2.145) 7.145 7.247 ( -3.340 0.872 -2.895) 4.505 7.331 ( -8.377 -2.566 -7.023) 11.229 12.479 ( 2.609 0.155 -2.263) 3.457 12.483 ( 2.814 0.012 -2.294) 3.631 12.543 ( -3.087 0.160 -2.226) 3.809 12.551 ( -3.375 -0.204 -2.353) 4.120 12.911 ( 3.292 0.265 0.535) 3.346 12.920 ( 2.958 -0.093 0.335) 2.979 13.001 ( -4.697 -0.077 0.543) 4.729 13.003 ( -4.575 -0.074 0.553) 4.609 13.735 ( 2.656 0.242 1.859) 3.251 13.753 ( 2.619 -0.550 1.950) 3.311 13.793 ( -1.451 0.454 0.811) 1.723 13.807 ( -0.553 0.111 1.081) 1.220 14.087 ( 3.046 -0.148 1.705) 3.494 14.110 ( 3.351 -0.959 2.518) 4.300 14.187 ( -3.440 0.699 0.301) 3.523 14.204 ( -2.838 0.068 1.076) 3.036 17.051 ( 2.468 0.244 0.865) 2.627 17.071 ( 2.449 -0.538 0.226) 2.517 17.119 ( -2.621 0.115 1.281) 2.920 17.131 ( -2.319 -0.477 0.653) 2.456 17.252 ( 1.547 0.239 1.121) 1.925 17.284 ( 2.140 -0.077 0.971) 2.351 17.329 ( -1.080 0.652 0.450) 1.339 17.345 ( -1.635 -0.051 0.037) 1.637 17.379 ( -0.614 0.417 -2.176) 2.299 17.392 ( 0.381 0.533 -2.218) 2.313 17.416 ( -1.189 -0.351 -3.331) 3.555 17.439 ( -0.675 -0.178 -3.483) 3.552 17.872 ( 1.144 -0.363 0.554) 1.322 17.892 ( 2.517 -0.527 0.722) 2.671 17.946 ( -2.253 0.556 1.692) 2.872 17.970 ( -1.983 -0.116 1.533) 2.509 18.578 ( 0.626 1.138 1.000) 1.639 18.599 ( -0.204 1.329 0.472) 1.425 18.655 ( 0.802 -2.548 0.927) 2.828 18.689 ( 0.290 -2.851 0.154) 2.870 18.790 ( -0.368 2.568 -1.272) 2.889 18.802 ( -1.333 2.177 -2.356) 3.474 18.862 ( -0.030 -1.494 -1.998) 2.495 18.875 ( -0.165 -1.033 -2.499) 2.709 28.098 ( -0.430 0.301 0.424) 0.675 28.114 ( -0.505 0.584 0.600) 0.977 28.126 ( -0.696 -0.571 -0.105) 0.906 28.142 ( -0.816 -0.318 0.073) 0.879 28.262 ( 0.896 0.009 -0.400) 0.982 28.272 ( 1.238 -0.140 -0.538) 1.357 28.280 ( 0.501 0.340 -0.475) 0.770 28.292 ( 0.119 -0.150 -0.740) 0.765 31.048 ( 2.769 2.063 -1.458) 3.748 31.108 ( -2.470 2.024 -2.039) 3.789 31.168 ( 2.545 -3.621 -1.539) 4.685 31.225 ( -2.438 -3.760 -2.342) 5.056 31.396 ( 5.721 3.069 2.265) 6.876 31.463 ( 4.686 2.657 0.038) 5.387 31.557 ( -1.214 0.363 3.328) 3.562 31.581 ( 6.401 1.815 -1.537) 6.828 31.623 ( -3.293 -0.871 0.802) 3.499 31.715 ( 4.232 -2.846 -4.217) 6.617 31.738 ( -5.906 1.355 -2.821) 6.684 31.864 ( -6.826 -3.203 -6.476) 9.939 32.003 ( 4.259 1.364 0.770) 4.538 32.050 ( 4.070 0.025 0.499) 4.100 32.147 ( -4.312 0.677 2.753) 5.161 32.194 ( -3.568 -0.672 2.954) 4.681 32.483 ( 0.743 3.443 -1.769) 3.942 32.554 ( 1.303 5.894 0.641) 6.070 32.724 ( 1.409 -7.717 -3.867) 8.746 32.888 ( -0.560 -6.898 -3.529) 7.768 33.765 ( 0.328 8.854 13.068) 15.788 33.931 ( 3.154 12.156 11.237) 16.852 34.254 ( 0.264 -8.244 6.565) 10.542 34.431 ( -8.805 -8.700 5.252) 13.446 ======================= Grid point 85 (34/45) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 -3.758 14.475) 14.955 1.166 ( 0.000 3.758 14.475) 14.955 1.319 ( 0.000 -2.223 8.957) 9.229 1.319 ( 0.000 2.223 8.957) 9.229 1.462 ( 0.000 -4.111 7.485) 8.539 1.462 ( 0.000 4.111 7.485) 8.539 1.624 ( 0.000 -0.110 -0.604) 0.614 1.624 ( 0.000 0.110 -0.604) 0.614 1.657 ( 0.000 -1.297 -0.081) 1.299 1.657 ( 0.000 1.297 -0.081) 1.299 1.715 ( 0.000 -2.967 1.052) 3.148 1.715 ( 0.000 2.967 1.052) 3.148 1.881 ( 0.000 -2.486 -1.719) 3.023 1.881 ( 0.000 2.486 -1.719) 3.023 2.009 ( 0.000 -1.592 8.176) 8.330 2.009 ( 0.000 1.592 8.176) 8.330 2.065 ( 0.000 -1.954 8.043) 8.276 2.065 ( 0.000 1.954 8.043) 8.276 2.371 ( 0.000 -2.471 1.976) 3.164 2.371 ( 0.000 2.471 1.976) 3.164 2.514 ( 0.000 -0.512 3.313) 3.353 2.514 ( 0.000 0.512 3.313) 3.353 2.544 ( 0.000 -0.574 1.800) 1.889 2.544 ( 0.000 0.574 1.800) 1.889 2.823 ( 0.000 -2.674 -5.512) 6.126 2.823 ( 0.000 2.674 -5.512) 6.126 3.788 ( 0.000 -1.379 -3.812) 4.054 3.788 ( 0.000 1.379 -3.812) 4.054 3.799 ( 0.000 -0.553 -2.064) 2.137 3.799 ( 0.000 0.553 -2.064) 2.137 4.035 ( 0.000 -1.405 4.135) 4.367 4.035 ( 0.000 1.405 4.135) 4.367 4.238 ( 0.000 -0.629 -12.050) 12.067 4.238 ( 0.000 0.629 -12.050) 12.067 4.511 ( 0.000 -0.738 2.607) 2.709 4.511 ( 0.000 0.738 2.607) 2.709 4.586 ( 0.000 -0.191 -3.673) 3.678 4.586 ( 0.000 0.191 -3.673) 3.678 4.762 ( 0.000 -2.049 -3.821) 4.336 4.762 ( 0.000 2.049 -3.821) 4.336 4.832 ( 0.000 -3.489 -8.370) 9.068 4.832 ( 0.000 3.489 -8.370) 9.068 5.125 ( 0.000 -1.225 2.332) 2.634 5.125 ( 0.000 1.225 2.332) 2.634 5.193 ( 0.000 -1.072 -2.672) 2.879 5.193 ( 0.000 1.072 -2.672) 2.879 5.292 ( 0.000 -0.362 8.302) 8.310 5.292 ( 0.000 0.362 8.302) 8.310 5.544 ( 0.000 -0.325 3.002) 3.020 5.544 ( 0.000 0.325 3.002) 3.020 5.594 ( 0.000 -0.061 -1.119) 1.121 5.594 ( 0.000 0.061 -1.119) 1.121 5.755 ( 0.000 -1.188 7.535) 7.628 5.755 ( 0.000 1.188 7.535) 7.628 6.049 ( 0.000 -1.275 1.125) 1.701 6.049 ( 0.000 1.275 1.125) 1.701 6.213 ( 0.000 -1.730 -1.173) 2.090 6.213 ( 0.000 1.730 -1.173) 2.090 6.331 ( 0.000 -0.106 1.462) 1.466 6.331 ( 0.000 0.106 1.462) 1.466 6.365 ( 0.000 -0.034 1.369) 1.369 6.365 ( 0.000 0.034 1.369) 1.369 6.501 ( 0.000 -0.517 6.703) 6.723 6.501 ( 0.000 0.517 6.703) 6.723 6.544 ( 0.000 -0.462 0.359) 0.585 6.544 ( 0.000 0.462 0.359) 0.585 6.965 ( 0.000 -0.141 -0.888) 0.899 6.965 ( 0.000 0.141 -0.888) 0.899 7.157 ( 0.000 -0.436 4.871) 4.890 7.157 ( 0.000 0.436 4.871) 4.890 7.383 ( 0.000 -8.833 -8.224) 12.068 7.383 ( 0.000 8.833 -8.224) 12.068 12.418 ( 0.000 -0.035 -2.145) 2.145 12.418 ( 0.000 0.035 -2.145) 2.145 12.644 ( 0.000 -0.610 -2.516) 2.589 12.644 ( 0.000 0.610 -2.516) 2.589 12.840 ( 0.000 -0.291 1.255) 1.288 12.840 ( 0.000 0.291 1.255) 1.288 13.171 ( 0.000 -0.377 2.276) 2.307 13.171 ( 0.000 0.377 2.276) 2.307 13.632 ( 0.000 -0.372 1.140) 1.199 13.632 ( 0.000 0.372 1.140) 1.199 13.788 ( 0.000 -0.052 -2.577) 2.577 13.788 ( 0.000 0.052 -2.577) 2.577 14.033 ( 0.000 -0.317 6.350) 6.358 14.033 ( 0.000 0.317 6.350) 6.358 14.274 ( 0.000 -0.166 -1.127) 1.139 14.274 ( 0.000 0.166 -1.127) 1.139 16.997 ( 0.000 -0.501 -0.338) 0.604 16.997 ( 0.000 0.501 -0.338) 0.604 17.159 ( 0.000 -0.593 0.814) 1.007 17.159 ( 0.000 0.593 0.814) 1.007 17.230 ( 0.000 -1.115 1.132) 1.589 17.230 ( 0.000 1.115 1.132) 1.589 17.364 ( 0.000 -0.587 -1.576) 1.682 17.364 ( 0.000 0.587 -1.576) 1.682 17.428 ( 0.000 -0.587 0.102) 0.596 17.428 ( 0.000 0.587 0.102) 0.596 17.457 ( 0.000 -0.835 -1.164) 1.432 17.457 ( 0.000 0.835 -1.164) 1.432 17.828 ( 0.000 -0.734 -0.694) 1.010 17.828 ( 0.000 0.734 -0.694) 1.010 18.027 ( 0.000 -0.936 2.233) 2.422 18.027 ( 0.000 0.936 2.233) 2.422 18.581 ( 0.000 -1.330 0.353) 1.376 18.581 ( 0.000 1.330 0.353) 1.376 18.643 ( 0.000 -0.414 1.631) 1.682 18.643 ( 0.000 0.414 1.631) 1.682 18.848 ( 0.000 -0.185 -3.200) 3.206 18.848 ( 0.000 0.185 -3.200) 3.206 18.862 ( 0.000 -1.174 -3.222) 3.429 18.862 ( 0.000 1.174 -3.222) 3.429 28.156 ( 0.000 -0.251 0.280) 0.376 28.156 ( 0.000 0.251 0.280) 0.376 28.169 ( 0.000 -0.458 0.171) 0.489 28.169 ( 0.000 0.458 0.171) 0.489 28.212 ( 0.000 -0.049 -0.589) 0.591 28.212 ( 0.000 0.049 -0.589) 0.591 28.248 ( 0.000 -1.215 -0.505) 1.315 28.248 ( 0.000 1.215 -0.505) 1.315 31.036 ( 0.000 -3.570 -1.725) 3.965 31.036 ( 0.000 3.570 -1.725) 3.965 31.210 ( 0.000 -1.532 -2.771) 3.166 31.210 ( 0.000 1.532 -2.771) 3.166 31.263 ( 0.000 -2.568 -1.071) 2.782 31.263 ( 0.000 2.568 -1.071) 2.782 31.499 ( 0.000 -3.103 -5.055) 5.931 31.499 ( 0.000 3.103 -5.055) 5.931 31.618 ( 0.000 -3.508 3.314) 4.826 31.618 ( 0.000 3.508 3.314) 4.826 31.916 ( 0.000 -1.894 5.436) 5.756 31.916 ( 0.000 1.894 5.436) 5.756 31.989 ( 0.000 -4.702 -6.082) 7.687 31.989 ( 0.000 4.702 -6.082) 7.687 32.299 ( 0.000 -2.635 6.010) 6.563 32.299 ( 0.000 2.635 6.010) 6.563 32.476 ( 0.000 -4.643 -1.944) 5.034 32.476 ( 0.000 4.644 -1.944) 5.034 32.738 ( 0.000 -7.535 3.478) 8.299 32.738 ( 0.000 7.535 3.478) 8.299 33.863 ( 0.000 -1.129 1.985) 2.284 33.863 ( 0.000 1.129 1.985) 2.284 34.470 ( 0.000 -14.196 10.603) 17.719 34.470 ( 0.000 14.196 10.603) 17.719 ======================= Grid point 87 (35/45) ======================= q-point: ( 0.20 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 3.487 -1.166 12.683) 13.206 1.209 ( 3.487 1.166 12.683) 13.206 1.357 ( 2.895 -1.883 7.561) 8.313 1.357 ( 2.895 1.883 7.561) 8.313 1.469 ( 0.722 -3.296 6.568) 7.384 1.469 ( 0.722 3.296 6.568) 7.384 1.607 ( -2.071 -1.072 0.490) 2.383 1.607 ( -2.071 1.072 0.490) 2.383 1.647 ( -0.686 -1.296 0.735) 1.640 1.647 ( -0.686 1.296 0.735) 1.640 1.696 ( -1.559 -2.977 1.949) 3.885 1.696 ( -1.559 2.977 1.949) 3.885 1.887 ( 0.763 -3.485 0.160) 3.571 1.887 ( 0.763 3.485 0.160) 3.571 2.019 ( 1.130 -1.913 6.041) 6.436 2.019 ( 1.130 1.913 6.041) 6.436 2.100 ( 3.340 -1.630 5.691) 6.797 2.100 ( 3.340 1.630 5.691) 6.797 2.354 ( -3.521 -1.660 0.412) 3.914 2.354 ( -3.521 1.660 0.412) 3.914 2.474 ( 0.292 -2.173 -1.011) 2.414 2.474 ( 0.292 2.173 -1.011) 2.414 2.669 ( 9.131 -0.717 6.369) 11.156 2.669 ( 9.131 0.717 6.369) 11.156 2.877 ( 3.904 -0.953 -2.254) 4.607 2.877 ( 3.904 0.953 -2.254) 4.607 3.659 ( -9.871 -1.162 -4.294) 10.827 3.659 ( -9.871 1.162 -4.294) 10.827 3.780 ( -0.091 -2.145 -4.422) 4.916 3.780 ( -0.091 2.145 -4.422) 4.916 4.123 ( 3.752 -1.376 -3.241) 5.145 4.123 ( 3.752 1.376 -3.241) 5.145 4.197 ( -2.406 -0.456 -13.106) 13.332 4.197 ( -2.406 0.456 -13.106) 13.332 4.489 ( -2.755 -1.459 2.562) 4.035 4.489 ( -2.755 1.459 2.562) 4.035 4.624 ( 4.079 -0.129 -0.013) 4.081 4.624 ( 4.079 0.129 -0.013) 4.081 4.761 ( 1.672 -1.980 -3.451) 4.315 4.761 ( 1.672 1.980 -3.451) 4.315 4.880 ( 2.303 -2.091 -1.764) 3.576 4.880 ( 2.303 2.091 -1.764) 3.576 5.062 ( -4.201 -0.757 2.723) 5.064 5.062 ( -4.201 0.757 2.723) 5.064 5.253 ( 3.555 -0.196 -2.212) 4.191 5.253 ( 3.555 0.196 -2.212) 4.191 5.310 ( 1.335 -0.451 4.713) 4.919 5.310 ( 1.335 0.451 4.713) 4.919 5.525 ( -1.778 -0.466 2.815) 3.362 5.525 ( -1.778 0.466 2.815) 3.362 5.594 ( 0.054 -0.340 -0.019) 0.344 5.594 ( 0.054 0.340 -0.019) 0.344 5.750 ( 0.092 -1.167 6.480) 6.584 5.750 ( 0.092 1.167 6.480) 6.584 6.019 ( -3.093 -0.870 1.399) 3.504 6.019 ( -3.093 0.870 1.399) 3.504 6.189 ( -0.818 -1.573 -0.914) 1.995 6.189 ( -0.818 1.573 -0.914) 1.995 6.318 ( -2.991 -0.115 0.344) 3.013 6.318 ( -2.991 0.115 0.344) 3.013 6.420 ( 5.618 -0.064 0.626) 5.653 6.420 ( 5.618 0.064 0.626) 5.653 6.507 ( 0.137 -0.917 5.602) 5.678 6.507 ( 0.137 0.917 5.602) 5.678 6.563 ( 2.331 -0.293 2.368) 3.336 6.563 ( 2.331 0.293 2.368) 3.336 6.997 ( 1.594 -0.125 -1.075) 1.926 6.997 ( 1.594 0.125 -1.075) 1.926 7.082 ( -4.671 -0.760 4.109) 6.268 7.082 ( -4.671 0.760 4.109) 6.268 7.368 ( -2.199 -6.186 -6.532) 9.261 7.368 ( -2.199 6.186 -6.532) 9.261 12.435 ( 1.611 -0.012 -2.201) 2.727 12.435 ( 1.611 0.012 -2.201) 2.727 12.612 ( -2.696 -0.464 -2.346) 3.604 12.612 ( -2.696 0.464 -2.346) 3.604 12.863 ( 1.943 -0.370 0.851) 2.153 12.863 ( 1.943 0.370 0.851) 2.153 13.108 ( -4.986 -0.056 1.500) 5.207 13.108 ( -4.986 0.056 1.500) 5.207 13.676 ( 3.348 -0.227 1.672) 3.750 13.676 ( 3.348 0.227 1.672) 3.750 13.803 ( 0.897 -0.082 -1.505) 1.754 13.803 ( 0.897 0.082 -1.505) 1.754 14.044 ( 1.278 -0.518 5.076) 5.260 14.044 ( 1.278 0.518 5.076) 5.260 14.254 ( -1.930 -0.271 -0.617) 2.044 14.254 ( -1.930 0.271 -0.617) 2.044 17.015 ( 1.635 -0.550 -0.138) 1.730 17.015 ( 1.635 0.550 -0.138) 1.730 17.158 ( -0.526 -0.527 1.019) 1.262 17.158 ( -0.526 0.527 1.019) 1.262 17.235 ( 0.699 -1.184 1.066) 1.740 17.235 ( 0.699 1.184 1.066) 1.740 17.356 ( -0.479 -0.728 -1.633) 1.851 17.356 ( -0.479 0.728 -1.633) 1.851 17.416 ( -1.216 -0.451 0.227) 1.316 17.416 ( -1.216 0.451 0.227) 1.316 17.444 ( -0.996 -0.825 -2.231) 2.579 17.444 ( -0.996 0.825 -2.231) 2.579 17.843 ( 1.367 -0.496 -0.253) 1.476 17.843 ( 1.367 0.496 -0.253) 1.476 18.005 ( -1.915 -0.863 2.091) 2.964 18.005 ( -1.915 0.863 2.091) 2.964 18.590 ( 0.751 -1.307 0.365) 1.551 18.590 ( 0.751 1.307 0.365) 1.551 18.644 ( -0.023 -1.047 1.416) 1.761 18.644 ( -0.023 1.047 1.416) 1.761 18.838 ( -0.702 -1.329 -2.534) 2.946 18.838 ( -0.702 1.329 -2.534) 2.946 18.858 ( -0.437 -1.332 -2.989) 3.302 18.858 ( -0.437 1.332 -2.989) 3.302 28.127 ( -1.429 -0.399 0.278) 1.510 28.127 ( -1.429 0.399 0.278) 1.510 28.158 ( -1.407 -0.382 0.093) 1.461 28.158 ( -1.407 0.382 0.093) 1.461 28.235 ( 1.814 -0.259 -0.381) 1.871 28.235 ( 1.814 0.259 -0.381) 1.871 28.268 ( 1.292 -0.719 -0.605) 1.597 28.268 ( 1.292 0.719 -0.605) 1.597 31.052 ( 1.613 -3.524 -1.785) 4.267 31.052 ( 1.613 3.524 -1.785) 4.267 31.199 ( -1.248 -2.827 -3.389) 4.587 31.199 ( -1.248 2.827 -3.389) 4.587 31.317 ( 5.236 -2.151 1.000) 5.748 31.317 ( 5.236 2.151 1.000) 5.748 31.556 ( 3.519 -2.640 -2.201) 4.919 31.556 ( 3.519 2.640 -2.201) 4.919 31.609 ( 0.451 -0.917 0.865) 1.339 31.609 ( 0.451 0.917 0.865) 1.339 31.874 ( -1.982 -1.600 -2.179) 3.352 31.874 ( -1.982 1.600 -2.179) 3.352 32.039 ( -0.484 -1.067 -1.538) 1.933 32.039 ( -0.484 1.067 -1.538) 1.933 32.211 ( -2.812 -1.266 4.130) 5.154 32.211 ( -2.812 1.266 4.130) 5.154 32.538 ( 2.412 -4.698 1.682) 5.542 32.538 ( 2.412 4.698 1.682) 5.542 32.721 ( -0.627 -8.379 0.099) 8.403 32.721 ( -0.627 8.379 0.099) 8.403 33.894 ( 2.913 -3.941 3.894) 6.260 33.894 ( 2.913 3.941 3.894) 6.260 34.394 ( -6.667 -12.450 10.556) 17.632 34.394 ( -6.667 12.450 10.556) 17.632 ======================= Grid point 89 (36/45) ======================= q-point: ( 0.40 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 3.833 -2.866 6.876) 8.378 1.292 ( 3.833 2.866 6.876) 8.378 1.402 ( 0.516 -0.996 3.987) 4.142 1.402 ( 0.516 0.996 3.987) 4.142 1.476 ( -0.315 -1.713 6.414) 6.647 1.476 ( -0.315 1.713 6.414) 6.647 1.539 ( -2.927 -1.764 6.174) 7.057 1.539 ( -2.927 1.764 6.174) 7.057 1.633 ( -0.488 -1.135 2.016) 2.364 1.633 ( -0.488 1.135 2.016) 2.364 1.674 ( -0.386 -2.063 2.051) 2.934 1.674 ( -0.386 2.063 2.051) 2.934 1.928 ( 2.668 -2.675 2.920) 4.775 1.928 ( 2.668 2.675 2.920) 4.775 2.040 ( 0.131 -1.615 2.236) 2.761 2.040 ( 0.131 1.615 2.236) 2.761 2.174 ( 2.786 -2.144 1.146) 3.698 2.174 ( 2.786 2.144 1.146) 3.698 2.261 ( -3.389 -2.594 1.751) 4.613 2.261 ( -3.389 2.594 1.751) 4.613 2.554 ( 5.110 -1.122 1.491) 5.440 2.554 ( 5.110 1.122 1.491) 5.440 2.702 ( -4.272 -1.218 2.561) 5.127 2.702 ( -4.272 1.218 2.561) 5.127 3.089 ( 14.985 -0.730 1.058) 15.040 3.089 ( 14.985 0.730 1.058) 15.040 3.403 ( -14.173 -0.735 -2.306) 14.378 3.403 ( -14.173 0.735 -2.306) 14.378 3.855 ( 6.615 -4.594 -11.395) 13.954 3.855 ( 6.615 4.594 -11.395) 13.954 4.031 ( -7.695 -5.737 -13.653) 16.689 4.031 ( -7.695 5.737 -13.653) 16.689 4.268 ( 5.392 -0.233 -8.562) 10.121 4.268 ( 5.392 0.233 -8.562) 10.121 4.397 ( -5.600 -1.215 -1.852) 6.022 4.397 ( -5.600 1.215 -1.852) 6.022 4.739 ( 6.226 -0.305 4.123) 7.474 4.739 ( 6.226 0.305 4.123) 7.474 4.827 ( 2.253 -1.801 3.121) 4.250 4.827 ( 2.253 1.801 3.121) 4.250 4.882 ( -1.070 -1.482 3.534) 3.979 4.882 ( -1.070 1.482 3.534) 3.979 4.968 ( -4.422 -1.429 3.534) 5.838 4.968 ( -4.422 1.430 3.534) 5.838 5.320 ( 2.525 -1.183 -3.312) 4.329 5.320 ( 2.525 1.183 -3.312) 4.329 5.330 ( 0.528 -1.225 -2.038) 2.435 5.330 ( 0.528 1.225 -2.038) 2.435 5.481 ( -1.900 -0.933 4.049) 4.569 5.481 ( -1.900 0.933 4.049) 4.569 5.598 ( 0.242 -0.753 2.917) 3.022 5.598 ( 0.242 0.753 2.917) 3.022 5.787 ( 3.490 -0.696 5.097) 6.217 5.787 ( 3.490 0.696 5.097) 6.217 5.923 ( -5.269 -0.345 3.004) 6.075 5.923 ( -5.269 0.345 3.004) 6.075 6.201 ( 1.836 -1.267 -0.790) 2.367 6.201 ( 1.836 1.267 -0.790) 2.367 6.254 ( -2.970 -0.496 -0.913) 3.147 6.254 ( -2.970 0.496 -0.913) 3.147 6.483 ( 0.633 -1.006 1.721) 2.091 6.483 ( 0.633 1.006 1.721) 2.091 6.503 ( -0.379 -1.094 1.509) 1.902 6.503 ( -0.379 1.094 1.509) 1.902 6.690 ( 9.001 -0.028 4.340) 9.993 6.690 ( 9.001 0.028 4.340) 9.993 6.883 ( -8.840 -0.663 3.921) 9.693 6.883 ( -8.840 0.663 3.921) 9.693 7.139 ( 6.460 -0.654 -1.956) 6.782 7.139 ( 6.460 0.654 -1.956) 6.782 7.279 ( -6.039 -2.683 -4.319) 7.895 7.279 ( -6.039 2.683 -4.319) 7.895 12.482 ( 2.783 -0.125 -2.283) 3.602 12.482 ( 2.783 0.125 -2.283) 3.602 12.547 ( -3.293 -0.268 -2.302) 4.027 12.547 ( -3.293 0.268 -2.302) 4.027 12.916 ( 3.229 -0.292 0.397) 3.266 12.916 ( 3.229 0.292 0.397) 3.266 13.001 ( -4.749 -0.072 0.570) 4.783 13.001 ( -4.749 0.072 0.570) 4.783 13.742 ( 2.505 -0.572 1.851) 3.167 13.742 ( 2.505 0.572 1.851) 3.167 13.803 ( -0.871 -0.523 1.031) 1.448 13.803 ( -0.871 0.523 1.031) 1.448 14.092 ( 2.861 -0.763 2.009) 3.579 14.092 ( 2.861 0.763 2.009) 3.579 14.200 ( -2.790 -0.552 0.786) 2.951 14.200 ( -2.790 0.552 0.786) 2.951 17.059 ( 2.405 -0.634 0.621) 2.563 17.059 ( 2.405 0.634 0.621) 2.563 17.123 ( -2.468 -0.368 1.003) 2.690 17.123 ( -2.468 0.368 1.003) 2.690 17.267 ( 1.925 -1.251 0.827) 2.441 17.267 ( 1.925 1.251 0.827) 2.441 17.342 ( -1.239 -0.454 0.099) 1.323 17.342 ( -1.239 0.454 0.099) 1.323 17.390 ( -0.516 -0.649 -2.618) 2.747 17.390 ( -0.516 0.649 -2.618) 2.747 17.426 ( -0.621 -1.193 -2.651) 2.972 17.426 ( -0.621 1.193 -2.651) 2.972 17.876 ( 1.472 -0.759 0.599) 1.761 17.876 ( 1.472 0.759 0.599) 1.761 17.961 ( -1.768 -0.843 1.647) 2.559 17.961 ( -1.768 0.843 1.647) 2.559 18.606 ( 0.641 -1.835 0.824) 2.111 18.606 ( 0.641 1.835 0.824) 2.111 18.640 ( -0.269 -2.260 0.614) 2.357 18.640 ( -0.269 2.260 0.614) 2.357 18.829 ( -0.072 -1.881 -1.751) 2.570 18.829 ( -0.072 1.881 -1.751) 2.570 18.846 ( -0.524 -2.076 -2.422) 3.233 18.846 ( -0.524 2.076 -2.422) 3.233 28.108 ( -0.367 -0.733 0.195) 0.842 28.108 ( -0.367 0.733 0.195) 0.842 28.132 ( -0.835 -0.770 0.345) 1.188 28.132 ( -0.835 0.770 0.345) 1.188 28.266 ( 0.900 -0.402 -0.623) 1.167 28.266 ( 0.900 0.402 -0.623) 1.167 28.288 ( 0.464 -0.367 -0.485) 0.765 28.288 ( 0.464 0.367 -0.485) 0.765 31.100 ( 2.730 -3.535 -1.825) 4.825 31.100 ( 2.730 3.535 -1.825) 4.825 31.159 ( -2.550 -3.360 -1.987) 4.662 31.159 ( -2.550 3.360 -1.987) 4.662 31.455 ( 6.944 -2.821 2.743) 7.981 31.455 ( 6.944 2.821 2.743) 7.981 31.587 ( -3.012 -2.575 2.355) 4.610 31.587 ( -3.012 2.575 2.355) 4.610 31.644 ( 5.143 -4.381 -3.679) 7.693 31.644 ( 5.143 4.381 -3.679) 7.693 31.794 ( -7.397 -4.122 -5.665) 10.189 31.794 ( -7.397 4.122 -5.665) 10.189 32.033 ( 4.568 -1.661 0.916) 4.947 32.033 ( 4.568 1.661 0.916) 4.947 32.171 ( -4.404 -1.683 2.640) 5.404 32.171 ( -4.404 1.683 2.640) 5.404 32.569 ( 1.454 -5.924 -2.219) 6.491 32.569 ( 1.454 5.924 -2.219) 6.491 32.726 ( 0.358 -9.405 -1.137) 9.480 32.726 ( 0.358 9.405 -1.137) 9.480 33.976 ( 4.167 -11.385 7.903) 14.472 33.976 ( 4.167 11.385 7.903) 14.472 34.237 ( -6.643 -10.891 9.573) 15.950 34.237 ( -6.643 10.891 9.573) 15.950 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 0.000 0.000 9.466) 9.466 1.401 ( 0.000 0.000 2.870) 2.870 1.520 ( 0.000 0.000 3.959) 3.959 1.531 ( 0.000 0.000 4.512) 4.512 1.538 ( 0.000 0.000 3.286) 3.286 1.593 ( 0.000 0.000 -1.673) 1.673 1.614 ( 0.000 0.000 0.902) 0.902 1.627 ( 0.000 0.000 2.713) 2.713 1.637 ( 0.000 0.000 -1.142) 1.142 1.709 ( 0.000 0.000 0.881) 0.881 1.719 ( 0.000 0.000 0.875) 0.875 1.729 ( 0.000 0.000 6.187) 6.187 1.734 ( 0.000 0.000 -0.328) 0.328 1.909 ( 0.000 0.000 -4.172) 4.172 2.087 ( 0.000 0.000 2.697) 2.697 2.115 ( 0.000 0.000 -0.156) 0.156 2.138 ( 0.000 0.000 3.460) 3.460 2.234 ( 0.000 0.000 0.536) 0.536 2.321 ( 0.000 0.000 1.730) 1.730 2.372 ( 0.000 0.000 -3.336) 3.336 2.401 ( 0.000 0.000 -5.998) 5.998 2.424 ( 0.000 0.000 -5.475) 5.475 2.680 ( 0.000 0.000 -0.759) 0.759 2.739 ( 0.000 0.000 -6.115) 6.115 2.747 ( 0.000 0.000 11.677) 11.677 2.772 ( 0.000 0.000 9.641) 9.641 3.699 ( 0.000 0.000 -0.706) 0.706 3.752 ( 0.000 0.000 -6.000) 6.000 3.784 ( 0.000 0.000 -0.158) 0.158 3.788 ( 0.000 0.000 -0.523) 0.523 3.949 ( 0.000 0.000 -5.346) 5.346 4.014 ( 0.000 0.000 -6.618) 6.618 4.075 ( 0.000 0.000 1.966) 1.966 4.098 ( 0.000 0.000 -0.331) 0.331 4.238 ( 0.000 0.000 -9.511) 9.511 4.330 ( 0.000 0.000 -13.784) 13.784 4.658 ( 0.000 0.000 4.878) 4.878 4.675 ( 0.000 0.000 3.299) 3.299 4.684 ( 0.000 0.000 1.151) 1.151 4.718 ( 0.000 0.000 -3.217) 3.217 4.802 ( 0.000 0.000 -0.187) 0.187 4.807 ( 0.000 0.000 -0.569) 0.569 5.152 ( 0.000 0.000 -0.136) 0.136 5.162 ( 0.000 0.000 -1.290) 1.290 5.176 ( 0.000 0.000 3.206) 3.206 5.195 ( 0.000 0.000 1.316) 1.316 5.433 ( 0.000 0.000 5.214) 5.214 5.449 ( 0.000 0.000 4.189) 4.189 5.572 ( 0.000 0.000 -0.382) 0.382 5.584 ( 0.000 0.000 -1.048) 1.048 5.626 ( 0.000 0.000 3.626) 3.626 5.631 ( 0.000 0.000 2.996) 2.996 5.875 ( 0.000 0.000 7.199) 7.199 5.948 ( 0.000 0.000 6.642) 6.642 6.011 ( 0.000 0.000 -3.179) 3.179 6.059 ( 0.000 0.000 -0.295) 0.295 6.181 ( 0.000 0.000 -0.648) 0.648 6.202 ( 0.000 0.000 -3.423) 3.423 6.348 ( 0.000 0.000 0.583) 0.583 6.351 ( 0.000 0.000 0.405) 0.405 6.376 ( 0.000 0.000 0.308) 0.308 6.378 ( 0.000 0.000 0.261) 0.261 6.516 ( 0.000 0.000 -0.669) 0.669 6.516 ( 0.000 0.000 -0.468) 0.468 6.720 ( 0.000 0.000 11.055) 11.055 6.722 ( 0.000 0.000 13.436) 13.436 6.911 ( 0.000 0.000 -5.044) 5.044 6.925 ( 0.000 0.000 -3.978) 3.978 7.113 ( 0.000 0.000 -2.989) 2.989 7.233 ( 0.000 0.000 2.129) 2.129 7.236 ( 0.000 0.000 1.787) 1.787 7.245 ( 0.000 0.000 -15.812) 15.812 12.389 ( 0.000 0.000 -0.695) 0.695 12.389 ( 0.000 0.000 -0.683) 0.683 12.602 ( 0.000 0.000 -0.428) 0.428 12.613 ( 0.000 0.000 -1.471) 1.471 12.855 ( 0.000 0.000 0.580) 0.580 12.859 ( 0.000 0.000 0.202) 0.202 13.198 ( 0.000 0.000 0.919) 0.919 13.202 ( 0.000 0.000 0.503) 0.503 13.656 ( 0.000 0.000 1.439) 1.439 13.660 ( 0.000 0.000 0.954) 0.954 13.740 ( 0.000 0.000 -1.778) 1.778 13.742 ( 0.000 0.000 -1.825) 1.825 14.122 ( 0.000 0.000 2.989) 2.989 14.133 ( 0.000 0.000 2.172) 2.172 14.254 ( 0.000 0.000 -0.122) 0.122 14.264 ( 0.000 0.000 -0.815) 0.815 16.989 ( 0.000 0.000 0.315) 0.315 16.997 ( 0.000 0.000 -0.486) 0.486 17.170 ( 0.000 0.000 1.012) 1.012 17.176 ( 0.000 0.000 0.407) 0.407 17.277 ( 0.000 0.000 -0.571) 0.571 17.280 ( 0.000 0.000 2.542) 2.542 17.286 ( 0.000 0.000 -1.369) 1.369 17.325 ( 0.000 0.000 -1.657) 1.657 17.407 ( 0.000 0.000 -0.360) 0.360 17.414 ( 0.000 0.000 -0.610) 0.610 17.454 ( 0.000 0.000 0.525) 0.525 17.461 ( 0.000 0.000 -0.428) 0.428 17.813 ( 0.000 0.000 0.272) 0.272 17.826 ( 0.000 0.000 -0.991) 0.991 18.049 ( 0.000 0.000 1.365) 1.365 18.063 ( 0.000 0.000 -0.085) 0.085 18.561 ( 0.000 0.000 1.092) 1.092 18.582 ( 0.000 0.000 -0.831) 0.831 18.694 ( 0.000 0.000 3.566) 3.566 18.719 ( 0.000 0.000 2.922) 2.922 18.771 ( 0.000 0.000 -3.630) 3.630 18.785 ( 0.000 0.000 -3.490) 3.490 18.813 ( 0.000 0.000 -0.462) 0.462 18.832 ( 0.000 0.000 -2.095) 2.095 28.167 ( 0.000 0.000 0.709) 0.709 28.172 ( 0.000 0.000 1.010) 1.010 28.173 ( 0.000 0.000 0.724) 0.724 28.179 ( 0.000 0.000 -0.397) 0.397 28.192 ( 0.000 0.000 -1.048) 1.048 28.194 ( 0.000 0.000 -0.963) 0.963 28.227 ( 0.000 0.000 0.897) 0.897 28.250 ( 0.000 0.000 -1.275) 1.275 30.966 ( 0.000 0.000 1.644) 1.644 31.028 ( 0.000 0.000 -4.365) 4.365 31.190 ( 0.000 0.000 1.692) 1.692 31.208 ( 0.000 0.000 1.045) 1.045 31.226 ( 0.000 0.000 -0.496) 0.496 31.253 ( 0.000 0.000 -4.343) 4.343 31.421 ( 0.000 0.000 1.415) 1.415 31.477 ( 0.000 0.000 -3.961) 3.961 31.606 ( 0.000 0.000 4.690) 4.690 31.720 ( 0.000 0.000 -6.132) 6.132 31.813 ( 0.000 0.000 5.973) 5.973 31.952 ( 0.000 0.000 -7.039) 7.039 31.976 ( 0.000 0.000 6.071) 6.071 32.047 ( 0.000 0.000 1.176) 1.176 32.310 ( 0.000 0.000 1.000) 1.000 32.332 ( 0.000 0.000 2.982) 2.982 32.352 ( 0.000 0.000 0.607) 0.607 32.427 ( 0.000 0.000 -8.057) 8.057 32.825 ( 0.000 0.000 7.062) 7.062 32.961 ( 0.000 0.000 -6.371) 6.371 33.792 ( 0.000 0.000 5.660) 5.660 33.840 ( 0.000 0.000 0.665) 0.665 34.572 ( 0.000 0.000 12.952) 12.952 34.780 ( 0.000 0.000 -7.326) 7.326 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 1.743 0.000 3.752) 4.137 1.377 ( -2.381 0.000 2.629) 3.547 1.502 ( -0.969 0.000 4.901) 4.996 1.511 ( -0.300 0.000 2.787) 2.803 1.546 ( -0.042 0.000 4.885) 4.885 1.590 ( -0.642 0.000 1.204) 1.364 1.606 ( -1.286 0.000 0.198) 1.301 1.624 ( 1.352 0.000 -1.118) 1.754 1.652 ( 1.480 0.000 3.147) 3.477 1.689 ( -1.119 0.000 3.181) 3.372 1.705 ( -0.736 0.000 0.654) 0.985 1.728 ( 0.451 0.000 -2.180) 2.226 1.853 ( 8.235 0.000 6.021) 10.201 1.974 ( 4.636 0.000 -1.592) 4.902 2.090 ( 0.030 0.000 2.671) 2.671 2.112 ( -0.085 0.000 -0.033) 0.091 2.127 ( -0.566 0.000 -0.236) 0.614 2.169 ( -4.273 0.000 -2.941) 5.187 2.306 ( -2.573 0.000 3.826) 4.611 2.365 ( -2.778 0.000 -2.596) 3.802 2.429 ( 6.244 0.000 0.789) 6.293 2.457 ( 3.388 0.000 -3.004) 4.528 2.736 ( 2.302 0.000 0.519) 2.360 2.771 ( 0.868 0.000 -1.581) 1.804 2.839 ( 8.955 0.000 2.850) 9.398 2.849 ( 8.019 0.000 3.439) 8.725 3.582 ( -8.444 0.000 -0.506) 8.459 3.608 ( -8.744 0.000 -3.770) 9.522 3.695 ( -9.362 0.000 2.236) 9.625 3.828 ( -5.023 0.000 3.364) 6.046 3.863 ( -9.518 0.000 -8.728) 12.914 3.938 ( 5.336 0.000 -6.809) 8.651 3.981 ( 0.802 0.000 -8.492) 8.529 4.047 ( -6.391 0.000 -10.486) 12.280 4.414 ( 3.822 0.000 -3.988) 5.523 4.424 ( 6.062 0.000 -4.391) 7.485 4.658 ( 1.992 0.000 3.258) 3.819 4.671 ( 1.102 0.000 2.238) 2.494 4.751 ( 3.898 0.000 0.608) 3.945 4.753 ( 5.778 0.000 1.175) 5.897 4.886 ( 6.271 0.000 1.038) 6.356 4.900 ( 5.897 0.000 -0.179) 5.900 5.094 ( -4.733 0.000 0.789) 4.798 5.100 ( -3.882 0.000 -0.098) 3.884 5.220 ( 2.563 0.000 0.498) 2.611 5.229 ( 2.241 0.000 0.066) 2.242 5.428 ( -1.128 0.000 4.588) 4.724 5.439 ( -1.632 0.000 3.575) 3.930 5.573 ( -0.041 0.000 0.375) 0.377 5.573 ( -1.259 0.000 0.743) 1.462 5.613 ( -0.806 0.000 2.822) 2.935 5.621 ( -0.289 0.000 1.644) 1.669 5.863 ( -0.188 0.000 6.443) 6.445 5.912 ( -1.719 0.000 4.425) 4.747 6.016 ( 0.448 0.000 -0.659) 0.797 6.041 ( -1.034 0.000 0.169) 1.048 6.163 ( -1.208 0.000 0.364) 1.262 6.189 ( -0.612 0.000 -2.323) 2.402 6.327 ( -4.178 0.000 0.572) 4.217 6.327 ( -3.734 0.000 0.611) 3.783 6.407 ( 3.680 0.000 -0.658) 3.739 6.414 ( 4.380 0.000 -1.235) 4.551 6.559 ( 3.337 0.000 1.684) 3.738 6.572 ( 4.834 0.000 0.306) 4.843 6.692 ( -2.523 0.000 9.282) 9.618 6.695 ( -2.530 0.000 8.247) 8.627 6.924 ( 1.047 0.000 -4.761) 4.875 6.943 ( 1.447 0.000 -4.598) 4.820 7.086 ( -1.651 0.000 0.313) 1.680 7.142 ( -4.795 0.000 -2.510) 5.412 7.237 ( -0.617 0.000 -0.180) 0.642 7.272 ( -0.788 0.000 -7.192) 7.235 12.405 ( 1.502 0.000 -0.677) 1.648 12.405 ( 1.561 0.000 -0.726) 1.722 12.574 ( -2.424 0.000 -0.466) 2.469 12.583 ( -2.607 0.000 -1.271) 2.900 12.871 ( 1.499 0.000 0.529) 1.590 12.876 ( 1.577 0.000 0.007) 1.577 13.126 ( -5.815 0.000 0.453) 5.832 13.127 ( -5.631 0.000 0.407) 5.645 13.706 ( 3.226 0.000 1.796) 3.693 13.719 ( 4.524 0.000 1.472) 4.757 13.758 ( 1.448 0.000 -1.755) 2.275 13.768 ( 2.296 0.000 -1.833) 2.938 14.119 ( -0.096 0.000 2.790) 2.792 14.135 ( 0.288 0.000 1.549) 1.576 14.237 ( -1.530 0.000 0.276) 1.554 14.250 ( -1.276 0.000 -0.669) 1.441 17.012 ( 2.161 0.000 0.513) 2.221 17.021 ( 2.184 0.000 -0.345) 2.211 17.175 ( 0.038 0.000 0.954) 0.955 17.178 ( -0.144 0.000 0.522) 0.541 17.271 ( -0.535 0.000 2.111) 2.178 17.290 ( 1.167 0.000 -0.694) 1.358 17.291 ( 0.296 0.000 -0.437) 0.528 17.311 ( -0.749 0.000 -1.869) 2.013 17.390 ( -1.556 0.000 -0.694) 1.704 17.399 ( -1.362 0.000 -0.716) 1.538 17.425 ( -2.427 0.000 0.352) 2.452 17.432 ( -2.607 0.000 -0.808) 2.729 17.839 ( 2.315 0.000 0.228) 2.327 17.847 ( 1.868 0.000 -0.538) 1.944 18.024 ( -2.151 0.000 1.281) 2.504 18.038 ( -2.250 0.000 -0.066) 2.251 18.571 ( 0.896 0.000 1.179) 1.481 18.592 ( 0.847 0.000 -0.670) 1.080 18.689 ( -0.249 0.000 2.929) 2.939 18.725 ( 0.425 0.000 2.246) 2.285 18.758 ( -1.264 0.000 -3.422) 3.647 18.768 ( -1.093 0.000 -1.761) 2.072 18.828 ( 0.890 0.000 -1.382) 1.644 18.834 ( 0.222 0.000 -1.721) 1.735 28.131 ( -1.555 0.000 0.766) 1.734 28.142 ( -1.252 0.000 0.004) 1.252 28.153 ( -1.844 0.000 0.292) 1.867 28.164 ( -1.341 0.000 -0.400) 1.399 28.226 ( 2.093 0.000 -0.115) 2.096 28.228 ( 2.108 0.000 -0.250) 2.123 28.251 ( 1.366 0.000 0.325) 1.405 28.265 ( 0.974 0.000 -0.963) 1.370 30.981 ( 1.513 0.000 1.373) 2.044 31.034 ( 0.825 0.000 -3.745) 3.835 31.185 ( -0.106 0.000 1.542) 1.546 31.239 ( -0.737 0.000 -3.650) 3.724 31.274 ( 5.521 0.000 1.381) 5.691 31.297 ( 5.577 0.000 -0.711) 5.622 31.494 ( 5.249 0.000 2.756) 5.929 31.568 ( 6.562 0.000 -4.285) 7.837 31.597 ( 0.332 0.000 3.026) 3.045 31.678 ( -2.844 0.000 -4.635) 5.438 31.753 ( -3.015 0.000 4.294) 5.246 31.848 ( -4.006 0.000 -3.516) 5.330 32.049 ( -2.143 0.000 1.726) 2.752 32.128 ( -8.849 0.000 -1.182) 8.927 32.147 ( 5.628 0.000 2.803) 6.287 32.234 ( -1.322 0.000 -1.660) 2.122 32.435 ( 2.151 0.000 3.453) 4.068 32.534 ( 1.760 0.000 -6.590) 6.821 32.766 ( -2.914 0.000 7.119) 7.692 32.905 ( -4.123 0.000 -6.617) 7.797 33.852 ( 5.019 0.000 5.568) 7.496 33.881 ( 3.509 0.000 2.231) 4.158 34.525 ( -3.902 0.000 11.233) 11.892 34.701 ( -7.014 0.000 -5.695) 9.035 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -1.079 0.000 1.010) 1.478 1.348 ( -2.368 0.000 -0.981) 2.563 1.502 ( 0.083 0.000 2.639) 2.641 1.506 ( -0.304 0.000 1.857) 1.881 1.576 ( 1.831 0.000 5.223) 5.535 1.580 ( -0.096 0.000 1.517) 1.520 1.595 ( 1.218 0.000 1.662) 2.061 1.643 ( -0.751 0.000 0.558) 0.936 1.677 ( 0.321 0.000 2.140) 2.164 1.678 ( 0.679 0.000 3.002) 3.078 1.700 ( 0.153 0.000 0.945) 0.957 1.716 ( -1.399 0.000 0.661) 1.547 2.002 ( 4.714 0.000 4.834) 6.752 2.039 ( 1.319 0.000 1.377) 1.907 2.070 ( -1.318 0.000 2.117) 2.494 2.088 ( -2.625 0.000 -0.641) 2.702 2.127 ( 1.246 0.000 -0.646) 1.403 2.142 ( 0.750 0.000 -1.678) 1.838 2.286 ( 0.473 0.000 2.046) 2.100 2.312 ( -2.060 0.000 -0.758) 2.195 2.562 ( 6.392 0.000 -0.053) 6.392 2.570 ( 6.920 0.000 0.085) 6.921 2.708 ( -4.563 0.000 2.290) 5.105 2.725 ( -5.183 0.000 0.246) 5.189 3.083 ( 13.393 0.000 -0.393) 13.399 3.091 ( 14.130 0.000 -1.317) 14.191 3.361 ( -12.558 0.000 1.096) 12.606 3.389 ( -12.990 0.000 -0.814) 13.016 3.575 ( -1.275 0.000 -4.450) 4.629 3.638 ( -7.301 0.000 -10.038) 12.412 3.787 ( 1.093 0.000 -3.395) 3.566 3.883 ( -7.236 0.000 -11.755) 13.803 4.115 ( 9.720 0.000 -4.508) 10.715 4.117 ( 10.921 0.000 -4.599) 11.850 4.338 ( -9.209 0.000 -0.733) 9.238 4.360 ( -9.742 0.000 -2.660) 10.098 4.787 ( 7.759 0.000 1.334) 7.873 4.790 ( 8.192 0.000 1.219) 8.282 4.845 ( 3.879 0.000 1.682) 4.228 4.860 ( 2.972 0.000 1.100) 3.169 4.943 ( -3.920 0.000 2.587) 4.697 4.968 ( -6.709 0.000 0.247) 6.713 4.994 ( 3.087 0.000 1.994) 3.675 5.033 ( -1.091 0.000 -1.133) 1.573 5.284 ( 3.382 0.000 0.425) 3.408 5.284 ( 3.087 0.000 0.267) 3.099 5.366 ( -4.008 0.000 2.046) 4.500 5.368 ( -4.320 0.000 1.553) 4.591 5.561 ( 0.411 0.000 2.127) 2.167 5.570 ( -0.200 0.000 1.391) 1.405 5.616 ( 0.790 0.000 2.399) 2.526 5.625 ( 0.149 0.000 1.489) 1.496 5.900 ( 3.376 0.000 4.923) 5.970 5.920 ( 1.916 0.000 3.930) 4.372 6.007 ( -1.830 0.000 3.124) 3.620 6.011 ( -2.142 0.000 3.405) 4.023 6.153 ( 0.949 0.000 -0.201) 0.970 6.183 ( -0.340 0.000 -2.537) 2.560 6.240 ( -2.962 0.000 0.330) 2.981 6.250 ( -2.912 0.000 -0.549) 2.963 6.473 ( 2.815 0.000 0.678) 2.896 6.497 ( 3.560 0.000 -1.425) 3.835 6.546 ( -3.817 0.000 4.257) 5.717 6.583 ( -4.223 0.000 1.391) 4.446 6.741 ( 7.437 0.000 1.233) 7.538 6.747 ( 7.551 0.000 1.001) 7.617 6.889 ( -5.166 0.000 -0.579) 5.198 6.910 ( -6.022 0.000 -2.228) 6.421 7.107 ( 3.841 0.000 -0.849) 3.933 7.111 ( 2.628 0.000 -0.605) 2.697 7.195 ( -3.209 0.000 -1.245) 3.443 7.213 ( -4.323 0.000 -4.030) 5.911 12.448 ( 2.558 0.000 -0.624) 2.633 12.451 ( 2.638 0.000 -0.834) 2.766 12.514 ( -3.028 0.000 -0.547) 3.077 12.519 ( -3.201 0.000 -1.008) 3.356 12.918 ( 3.018 0.000 0.324) 3.035 12.922 ( 2.845 0.000 -0.105) 2.847 13.008 ( -4.895 0.000 0.098) 4.896 13.008 ( -5.090 0.000 0.085) 5.091 13.764 ( 2.135 0.000 1.263) 2.481 13.783 ( 0.581 0.000 -0.270) 0.641 13.795 ( 2.133 0.000 0.730) 2.254 13.809 ( 0.879 0.000 -0.379) 0.958 14.128 ( 1.120 0.000 1.531) 1.897 14.145 ( 0.255 0.000 -0.001) 0.255 14.202 ( -1.090 0.000 1.388) 1.765 14.216 ( -1.760 0.000 0.125) 1.764 17.073 ( 3.408 0.000 0.997) 3.550 17.080 ( 3.249 0.000 0.157) 3.253 17.146 ( -2.840 0.000 1.031) 3.021 17.149 ( -2.622 0.000 0.588) 2.687 17.280 ( 1.564 0.000 1.203) 1.973 17.302 ( 1.041 0.000 1.468) 1.800 17.316 ( 0.720 0.000 -2.113) 2.232 17.324 ( 1.980 0.000 -0.744) 2.115 17.352 ( -1.287 0.000 -1.453) 1.941 17.363 ( -2.474 0.000 0.294) 2.492 17.369 ( -2.374 0.000 -2.724) 3.613 17.371 ( -2.393 0.000 -0.466) 2.438 17.895 ( 2.347 0.000 0.296) 2.366 17.896 ( 2.629 0.000 0.183) 2.636 17.972 ( -2.353 0.000 0.887) 2.514 17.981 ( -2.794 0.000 0.002) 2.794 18.593 ( 1.022 0.000 1.315) 1.666 18.605 ( 0.083 0.000 0.494) 0.501 18.693 ( 0.864 0.000 0.390) 0.948 18.724 ( -1.791 0.000 -2.233) 2.863 18.734 ( 0.489 0.000 0.900) 1.024 18.747 ( -0.840 0.000 -0.364) 0.915 18.840 ( 0.262 0.000 -1.258) 1.285 18.841 ( 0.298 0.000 -1.339) 1.371 28.111 ( -0.243 0.000 0.762) 0.800 28.121 ( -1.063 0.000 0.344) 1.117 28.129 ( -0.089 0.000 0.034) 0.095 28.139 ( -0.955 0.000 -0.442) 1.052 28.261 ( 1.095 0.000 -0.065) 1.096 28.264 ( 1.234 0.000 -0.414) 1.301 28.269 ( 0.304 0.000 0.093) 0.318 28.277 ( 0.056 0.000 -0.644) 0.647 31.024 ( 2.199 0.000 0.665) 2.298 31.051 ( 0.013 0.000 -1.756) 1.756 31.197 ( 1.275 0.000 0.449) 1.352 31.224 ( -0.981 0.000 -2.059) 2.281 31.389 ( 3.739 0.000 0.556) 3.780 31.393 ( 2.605 0.000 -0.423) 2.640 31.568 ( 2.492 0.000 0.879) 2.642 31.586 ( -0.994 0.000 -1.306) 1.641 31.655 ( 3.583 0.000 3.883) 5.284 31.699 ( 0.728 0.000 -0.782) 1.069 31.732 ( -0.690 0.000 -0.184) 0.715 31.772 ( -4.814 0.000 -4.686) 6.718 32.001 ( 3.305 0.000 0.888) 3.423 32.028 ( 2.361 0.000 -1.456) 2.774 32.172 ( -4.136 0.000 1.426) 4.375 32.217 ( -5.424 0.000 -1.752) 5.700 32.449 ( 0.883 0.000 0.960) 1.305 32.477 ( -2.648 0.000 -1.736) 3.166 32.783 ( 2.669 0.000 0.771) 2.778 32.835 ( -2.503 0.000 -4.004) 4.722 33.955 ( 3.450 0.000 5.847) 6.789 33.957 ( 2.845 0.000 5.239) 5.961 34.458 ( -0.872 0.000 5.677) 5.743 34.534 ( -7.476 0.000 -1.371) 7.601 ======================= Grid point 105 (40/45) ======================= q-point: ( 0.00 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.000 2.749 9.107) 9.513 1.413 ( 0.000 1.204 4.165) 4.335 1.512 ( 0.000 -2.112 5.690) 6.069 1.514 ( 0.000 -2.578 4.179) 4.910 1.533 ( 0.000 0.952 4.362) 4.464 1.587 ( 0.000 -0.827 0.085) 0.831 1.600 ( 0.000 -0.724 -0.522) 0.892 1.612 ( 0.000 -1.479 -0.434) 1.542 1.628 ( 0.000 0.185 0.646) 0.672 1.668 ( 0.000 -2.054 -1.792) 2.726 1.724 ( 0.000 1.146 3.598) 3.776 1.743 ( 0.000 0.560 -0.025) 0.560 1.798 ( 0.000 3.917 2.108) 4.449 1.897 ( 0.000 -1.423 -2.972) 3.295 2.097 ( 0.000 0.734 2.218) 2.337 2.114 ( 0.000 -0.180 0.501) 0.532 2.145 ( 0.000 1.264 4.700) 4.867 2.221 ( 0.000 -1.451 1.752) 2.275 2.341 ( 0.000 1.865 0.009) 1.865 2.370 ( 0.000 -0.058 -3.116) 3.117 2.398 ( 0.000 -0.434 -6.396) 6.411 2.411 ( 0.000 -1.317 -5.839) 5.986 2.690 ( 0.000 1.007 -1.600) 1.891 2.731 ( 0.000 -0.856 -5.181) 5.251 2.751 ( 0.000 0.452 11.296) 11.305 2.769 ( 0.000 -0.325 9.675) 9.680 3.708 ( 0.000 0.881 -1.560) 1.791 3.745 ( 0.000 -0.760 -5.300) 5.354 3.784 ( 0.000 0.000 -0.186) 0.186 3.787 ( 0.000 -0.132 -0.440) 0.459 3.962 ( 0.000 1.296 -5.078) 5.241 4.006 ( 0.000 -0.744 -5.430) 5.481 4.087 ( 0.000 0.894 1.593) 1.827 4.099 ( 0.000 -0.002 0.223) 0.223 4.248 ( 0.000 1.191 -11.161) 11.224 4.317 ( 0.000 -1.499 -13.932) 14.013 4.661 ( 0.000 0.359 4.553) 4.568 4.673 ( 0.000 -0.190 3.447) 3.452 4.685 ( 0.000 0.110 0.751) 0.759 4.707 ( 0.000 -0.988 -2.170) 2.384 4.803 ( 0.000 0.013 -0.431) 0.431 4.805 ( 0.000 -0.176 -0.574) 0.601 5.154 ( 0.000 0.211 -0.181) 0.278 5.161 ( 0.000 -0.097 -1.007) 1.012 5.179 ( 0.000 0.293 2.822) 2.837 5.193 ( 0.000 -0.301 1.496) 1.526 5.435 ( 0.000 0.251 5.077) 5.083 5.447 ( 0.000 -0.241 4.350) 4.357 5.572 ( 0.000 0.045 -0.411) 0.414 5.580 ( 0.000 -0.327 -0.834) 0.896 5.628 ( 0.000 0.177 3.428) 3.432 5.631 ( 0.000 0.032 3.021) 3.021 5.889 ( 0.000 1.429 7.298) 7.436 5.943 ( 0.000 -0.744 7.637) 7.674 6.014 ( 0.000 0.408 -3.819) 3.841 6.049 ( 0.000 -0.983 -1.018) 1.415 6.182 ( 0.000 0.119 -0.918) 0.926 6.197 ( 0.000 -0.501 -2.927) 2.970 6.350 ( 0.000 0.116 0.483) 0.497 6.351 ( 0.000 0.019 0.408) 0.409 6.378 ( 0.000 0.204 0.409) 0.457 6.380 ( 0.000 0.172 0.320) 0.363 6.516 ( 0.000 -0.009 -0.622) 0.622 6.516 ( 0.000 -0.013 -0.485) 0.485 6.721 ( 0.000 0.084 11.392) 11.392 6.723 ( 0.000 0.027 13.092) 13.092 6.915 ( 0.000 0.343 -4.890) 4.902 6.924 ( 0.000 -0.110 -4.085) 4.086 7.127 ( 0.000 1.553 -4.729) 4.978 7.217 ( 0.000 -2.296 -10.559) 10.806 7.234 ( 0.000 0.070 1.968) 1.969 7.240 ( 0.000 -0.242 -1.547) 1.566 12.389 ( 0.000 0.010 -0.696) 0.696 12.389 ( 0.000 0.009 -0.686) 0.686 12.604 ( 0.000 0.202 -0.572) 0.607 12.611 ( 0.000 -0.140 -1.311) 1.319 12.855 ( 0.000 0.045 0.520) 0.522 12.858 ( 0.000 -0.066 0.251) 0.260 13.199 ( 0.000 0.080 0.857) 0.861 13.202 ( 0.000 -0.033 0.563) 0.564 13.656 ( 0.000 0.073 1.358) 1.360 13.660 ( 0.000 -0.068 1.015) 1.017 13.740 ( 0.000 -0.016 -1.776) 1.776 13.741 ( 0.000 -0.050 -1.807) 1.808 14.123 ( 0.000 0.193 2.872) 2.879 14.132 ( 0.000 -0.164 2.297) 2.303 14.255 ( 0.000 0.142 -0.223) 0.264 14.262 ( 0.000 -0.186 -0.710) 0.734 16.990 ( 0.000 0.131 0.210) 0.247 16.996 ( 0.000 -0.122 -0.357) 0.377 17.171 ( 0.000 0.116 0.839) 0.847 17.175 ( 0.000 -0.038 0.372) 0.374 17.260 ( 0.000 -0.770 1.354) 1.558 17.268 ( 0.000 -0.823 0.131) 0.834 17.313 ( 0.000 1.495 -0.630) 1.622 17.328 ( 0.000 0.292 -1.576) 1.603 17.411 ( 0.000 0.266 -0.616) 0.671 17.414 ( 0.000 -0.045 -0.630) 0.631 17.454 ( 0.000 0.062 0.470) 0.474 17.459 ( 0.000 -0.202 -0.144) 0.248 17.813 ( 0.000 -0.003 0.044) 0.044 17.822 ( 0.000 -0.427 -0.823) 0.927 18.051 ( 0.000 0.210 1.167) 1.185 18.061 ( 0.000 -0.242 0.142) 0.280 18.570 ( 0.000 0.879 0.830) 1.209 18.586 ( 0.000 0.291 -0.618) 0.683 18.694 ( 0.000 0.063 3.524) 3.524 18.710 ( 0.000 -0.812 3.059) 3.165 18.775 ( 0.000 0.330 -3.811) 3.825 18.782 ( 0.000 -0.265 -3.496) 3.506 18.810 ( 0.000 -0.154 -0.448) 0.474 18.826 ( 0.000 -0.637 -1.928) 2.031 28.165 ( 0.000 -0.096 0.643) 0.650 28.170 ( 0.000 -0.287 0.477) 0.556 28.175 ( 0.000 0.152 0.870) 0.883 28.177 ( 0.000 -0.109 0.068) 0.128 28.193 ( 0.000 0.128 -1.016) 1.024 28.195 ( 0.000 0.130 -0.937) 0.946 28.231 ( 0.000 0.433 0.536) 0.689 28.247 ( 0.000 -0.291 -0.966) 1.009 30.982 ( 0.000 1.651 1.314) 2.110 31.033 ( 0.000 0.150 -3.438) 3.441 31.155 ( 0.000 -1.980 0.634) 2.079 31.193 ( 0.000 -2.755 -2.563) 3.763 31.240 ( 0.000 2.050 1.316) 2.436 31.268 ( 0.000 0.975 -1.441) 1.740 31.415 ( 0.000 -0.364 0.311) 0.479 31.458 ( 0.000 -1.906 -3.556) 4.035 31.638 ( 0.000 3.276 4.989) 5.968 31.752 ( 0.000 2.377 -3.918) 4.583 31.786 ( 0.000 -1.677 3.324) 3.724 31.918 ( 0.000 -3.343 -7.033) 7.787 32.000 ( 0.000 2.226 5.968) 6.370 32.055 ( 0.000 0.080 2.424) 2.425 32.321 ( 0.000 1.464 -1.411) 2.033 32.349 ( 0.000 1.330 1.538) 2.033 32.384 ( 0.000 3.026 1.564) 3.406 32.425 ( 0.000 0.042 -5.854) 5.854 32.791 ( 0.000 -2.916 5.245) 6.002 32.885 ( 0.000 -7.111 -3.855) 8.089 33.852 ( 0.000 5.064 3.459) 6.132 33.874 ( 0.000 3.103 1.205) 3.329 34.571 ( 0.000 0.546 10.771) 10.785 34.724 ( 0.000 -5.636 -4.164) 7.008 ======================= Grid point 106 (41/45) ======================= q-point: ( 0.20 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.997 0.812 4.086) 4.284 1.390 ( -2.613 0.891 3.271) 4.280 1.489 ( -2.008 -0.801 4.245) 4.764 1.507 ( -0.599 -1.407 3.539) 3.855 1.542 ( 1.576 0.602 5.069) 5.342 1.583 ( -0.397 -0.826 1.709) 1.939 1.605 ( -0.098 0.126 -0.405) 0.436 1.627 ( 1.384 0.025 -0.690) 1.547 1.636 ( 0.608 -0.840 1.223) 1.604 1.677 ( 0.603 -1.969 -0.809) 2.213 1.710 ( -0.773 1.459 2.678) 3.146 1.740 ( -0.802 0.394 -0.118) 0.901 1.863 ( 6.335 1.253 4.625) 7.943 1.949 ( 3.899 -2.517 -0.969) 4.741 2.093 ( 0.084 0.609 2.774) 2.842 2.121 ( -0.115 0.555 1.269) 1.390 2.131 ( -0.506 1.083 0.604) 1.340 2.196 ( -1.252 1.247 -1.491) 2.312 2.295 ( -3.847 -0.339 1.033) 3.998 2.354 ( -2.881 -1.330 -2.992) 4.362 2.435 ( 5.770 0.633 0.505) 5.827 2.456 ( 3.930 -0.206 -1.902) 4.371 2.742 ( 2.108 0.668 -0.167) 2.218 2.767 ( 1.087 -0.416 -1.599) 1.977 2.840 ( 8.828 0.120 3.200) 9.391 2.848 ( 8.138 -0.157 3.405) 8.823 3.587 ( -8.482 0.457 -1.232) 8.583 3.605 ( -8.714 -0.353 -3.401) 9.361 3.717 ( -8.616 2.341 3.107) 9.454 3.816 ( -4.230 -1.765 5.455) 7.125 3.886 ( -11.014 2.702 -10.701) 15.592 3.942 ( 4.833 0.415 -7.120) 8.615 3.973 ( 1.825 -0.802 -8.764) 8.988 4.021 ( -7.327 -2.834 -10.820) 13.371 4.418 ( 4.501 0.427 -3.604) 5.782 4.428 ( 5.476 0.194 -4.297) 6.963 4.661 ( 1.896 0.287 3.091) 3.637 4.671 ( 1.296 -0.095 2.271) 2.617 4.751 ( 5.345 0.434 1.208) 5.497 4.765 ( 5.610 0.566 0.919) 5.713 4.877 ( 5.695 -0.647 0.580) 5.761 4.893 ( 5.696 -0.816 -0.198) 5.757 5.095 ( -4.671 0.112 0.709) 4.726 5.099 ( -4.088 -0.072 0.091) 4.090 5.221 ( 2.515 0.132 0.430) 2.555 5.227 ( 2.299 -0.143 0.129) 2.307 5.425 ( -1.461 -0.188 4.241) 4.490 5.434 ( -1.789 -0.525 3.548) 4.008 5.569 ( -1.200 0.296 1.060) 1.628 5.588 ( 0.786 0.297 0.297) 0.891 5.606 ( -1.485 0.208 2.779) 3.158 5.626 ( 0.343 0.130 1.814) 1.850 5.871 ( -0.688 0.951 6.334) 6.442 5.910 ( -1.526 -0.352 5.511) 5.729 6.013 ( 0.093 -0.106 -1.368) 1.375 6.034 ( -0.843 -0.745 -0.206) 1.144 6.166 ( -1.010 0.311 0.042) 1.057 6.184 ( -0.574 -0.447 -1.898) 2.033 6.327 ( -4.199 0.153 0.512) 4.233 6.331 ( -3.878 0.149 0.692) 3.942 6.408 ( 3.761 0.063 -0.727) 3.831 6.413 ( 4.249 -0.158 -1.115) 4.396 6.561 ( 3.557 0.201 1.461) 3.851 6.570 ( 4.612 -0.186 0.459) 4.639 6.692 ( -2.598 0.092 9.137) 9.499 6.695 ( -2.514 0.003 8.419) 8.786 6.928 ( 1.115 0.421 -4.931) 5.073 6.941 ( 1.412 -0.178 -4.720) 4.930 7.092 ( -2.117 0.740 -0.390) 2.276 7.133 ( -4.459 -0.955 -2.581) 5.240 7.239 ( -0.560 0.243 -0.686) 0.918 7.263 ( -0.601 -0.851 -5.516) 5.614 12.405 ( 1.522 0.030 -0.687) 1.670 12.406 ( 1.565 0.010 -0.722) 1.723 12.575 ( -2.465 0.151 -0.581) 2.537 12.581 ( -2.593 -0.115 -1.150) 2.839 12.872 ( 1.521 0.080 0.446) 1.587 12.876 ( 1.580 -0.076 0.083) 1.584 13.126 ( -5.790 0.007 0.438) 5.806 13.127 ( -5.694 -0.011 0.413) 5.709 13.707 ( 3.297 0.129 1.663) 3.694 13.716 ( 4.153 -0.260 1.546) 4.439 13.760 ( 1.777 0.286 -1.810) 2.552 13.769 ( 2.430 -0.004 -1.715) 2.974 14.118 ( -0.325 0.008 2.549) 2.570 14.130 ( 0.110 -0.482 1.787) 1.854 14.240 ( -1.412 0.348 0.103) 1.458 14.250 ( -1.128 -0.067 -0.473) 1.225 17.013 ( 2.137 0.109 0.399) 2.177 17.019 ( 2.158 -0.155 -0.199) 2.173 17.175 ( -0.058 0.080 0.887) 0.893 17.178 ( -0.057 0.018 0.500) 0.503 17.261 ( 0.106 -0.435 1.826) 1.880 17.278 ( 0.794 -1.001 0.465) 1.360 17.305 ( -0.448 0.820 -1.250) 1.561 17.314 ( -0.726 0.272 -1.975) 2.122 17.394 ( -1.432 0.480 -0.837) 1.727 17.404 ( -0.985 0.354 -0.782) 1.307 17.426 ( -2.333 0.129 0.317) 2.358 17.430 ( -2.580 -0.179 -0.394) 2.616 17.836 ( 2.007 -0.185 -0.014) 2.016 17.844 ( 2.055 -0.365 -0.350) 2.116 18.027 ( -2.158 0.241 1.068) 2.420 18.037 ( -2.118 -0.156 0.186) 2.132 18.580 ( 0.867 0.841 0.889) 1.499 18.595 ( 0.854 0.255 -0.516) 1.030 18.685 ( -0.761 -0.301 2.678) 2.800 18.709 ( -0.278 -1.384 2.088) 2.520 18.767 ( -0.531 0.962 -3.117) 3.305 18.777 ( -0.309 0.794 -1.678) 1.882 18.820 ( 0.652 -0.773 -1.241) 1.601 18.826 ( 0.092 -0.799 -1.658) 1.843 28.132 ( -1.589 0.107 0.630) 1.713 28.140 ( -1.364 -0.241 0.100) 1.388 28.155 ( -1.587 0.192 0.243) 1.617 28.163 ( -1.281 -0.143 -0.302) 1.323 28.226 ( 1.962 0.066 -0.103) 1.966 28.230 ( 1.979 0.036 -0.270) 1.998 28.253 ( 1.371 0.249 0.136) 1.400 28.263 ( 1.065 -0.197 -0.761) 1.324 30.996 ( 1.446 1.617 1.018) 2.396 31.043 ( 1.227 0.612 -3.124) 3.412 31.150 ( -0.303 -2.420 0.728) 2.545 31.194 ( -0.123 -3.381 -2.727) 4.345 31.306 ( 5.856 2.604 1.716) 6.635 31.335 ( 5.995 2.267 -0.754) 6.453 31.490 ( 5.553 -0.101 1.309) 5.706 31.548 ( 6.951 -2.061 -3.179) 7.916 31.614 ( -1.145 2.005 2.922) 3.724 31.700 ( -4.672 1.130 -1.972) 5.196 31.732 ( -2.031 -0.744 1.144) 2.447 31.836 ( -4.271 -1.880 -4.642) 6.582 32.057 ( -1.674 1.385 3.520) 4.137 32.127 ( -3.188 -1.095 5.679) 6.604 32.163 ( -0.352 2.378 -4.256) 4.888 32.235 ( -2.237 -0.454 -2.358) 3.282 32.475 ( 2.954 4.208 2.595) 5.759 32.548 ( 3.054 1.670 -5.017) 6.106 32.718 ( -4.982 -4.145 5.089) 8.241 32.841 ( -2.613 -6.658 -4.035) 8.212 33.885 ( 3.239 4.452 3.422) 6.482 33.947 ( 6.102 4.410 2.707) 8.001 34.512 ( -5.251 -0.611 9.556) 10.920 34.647 ( -6.794 -5.447 -2.894) 9.176 ======================= Grid point 107 (42/45) ======================= q-point: ( 0.40 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( -2.572 0.353 0.207) 2.604 1.399 ( 0.433 3.132 0.650) 3.228 1.456 ( -0.818 -4.459 1.977) 4.946 1.499 ( -0.134 -0.825 2.604) 2.735 1.559 ( 0.102 -0.339 3.243) 3.262 1.577 ( -0.132 -0.754 1.280) 1.492 1.596 ( -0.408 0.896 1.338) 1.661 1.656 ( 1.169 -1.174 3.075) 3.493 1.668 ( 1.525 0.455 1.357) 2.092 1.683 ( 0.107 -0.387 1.439) 1.494 1.695 ( -1.321 0.455 1.601) 2.125 1.716 ( -0.591 -0.218 -0.119) 0.641 1.990 ( 4.158 -0.696 4.510) 6.174 2.028 ( 3.517 -1.846 1.635) 4.296 2.082 ( -1.667 1.396 2.400) 3.238 2.100 ( -1.567 0.676 1.661) 2.381 2.125 ( -0.135 2.156 -1.037) 2.397 2.196 ( 0.544 3.638 -1.713) 4.058 2.249 ( -0.475 -3.114 1.085) 3.332 2.308 ( -1.258 -1.199 -0.230) 1.753 2.561 ( 6.031 0.174 0.340) 6.044 2.574 ( 7.056 0.061 0.261) 7.061 2.712 ( -4.877 0.477 1.337) 5.080 2.727 ( -4.575 0.073 0.423) 4.595 3.084 ( 13.499 0.096 -0.570) 13.511 3.090 ( 14.001 -0.150 -1.229) 14.056 3.366 ( -12.680 0.445 0.847) 12.717 3.385 ( -12.942 -0.418 -0.496) 12.959 3.604 ( -1.256 3.152 -4.812) 5.888 3.675 ( -6.914 3.914 -9.703) 12.541 3.755 ( 0.542 -3.425 -3.881) 5.204 3.847 ( -7.037 -3.775 -11.097) 13.672 4.114 ( 9.869 0.043 -4.689) 10.926 4.119 ( 10.661 0.034 -4.594) 11.608 4.345 ( -9.281 0.626 -0.891) 9.345 4.360 ( -9.487 0.004 -2.275) 9.755 4.789 ( 7.915 0.122 1.479) 8.053 4.791 ( 8.159 0.073 1.147) 8.240 4.862 ( 4.098 1.746 2.013) 4.888 4.877 ( 3.197 1.688 1.291) 3.839 4.937 ( -3.341 -0.556 2.340) 4.117 4.968 ( -3.137 -0.596 0.184) 3.199 4.980 ( -0.794 -0.800 1.626) 1.979 5.019 ( -1.891 -1.431 -1.299) 2.704 5.283 ( 3.250 -0.017 0.219) 3.258 5.284 ( 3.236 -0.007 0.296) 3.249 5.361 ( -4.011 -0.327 1.841) 4.426 5.364 ( -4.075 -0.380 1.737) 4.446 5.544 ( -0.516 -0.137 2.058) 2.127 5.584 ( -0.147 -1.878 2.311) 2.982 5.614 ( 0.846 2.755 1.599) 3.296 5.649 ( 1.072 1.010 1.592) 2.169 5.895 ( 2.528 -0.008 4.664) 5.305 5.925 ( 2.751 -0.118 4.910) 5.629 5.993 ( -2.548 -0.708 2.587) 3.699 6.008 ( -1.926 -0.585 3.234) 3.810 6.161 ( 1.134 0.795 -0.461) 1.460 6.184 ( 0.563 -0.011 -2.167) 2.239 6.234 ( -3.863 -0.144 -0.149) 3.869 6.251 ( -2.981 -0.225 -0.093) 2.991 6.476 ( 2.948 0.327 0.379) 2.990 6.493 ( 3.538 -0.418 -1.136) 3.739 6.550 ( -3.971 0.488 3.813) 5.527 6.577 ( -4.218 -0.668 1.744) 4.613 6.741 ( 7.273 0.049 1.047) 7.348 6.747 ( 7.535 -0.065 1.138) 7.620 6.894 ( -5.272 0.428 -0.861) 5.359 6.908 ( -5.858 -0.215 -1.899) 6.162 7.107 ( 3.772 0.066 -0.882) 3.874 7.110 ( 2.992 -0.085 -0.634) 3.060 7.195 ( -3.468 0.069 -1.549) 3.799 7.208 ( -4.161 -0.455 -3.457) 5.429 12.450 ( 2.633 0.107 -0.657) 2.716 12.451 ( 2.705 0.039 -0.810) 2.824 12.514 ( -3.127 0.040 -0.615) 3.187 12.517 ( -3.243 -0.110 -0.944) 3.380 12.919 ( 3.010 0.104 0.238) 3.022 12.922 ( 2.968 -0.013 -0.038) 2.969 13.007 ( -5.106 -0.051 0.103) 5.107 13.008 ( -4.997 -0.050 0.093) 4.998 13.763 ( 1.828 0.046 0.916) 2.046 13.780 ( 1.802 -0.744 0.733) 2.083 13.795 ( 0.780 0.783 -0.294) 1.144 13.815 ( 1.302 0.196 -0.019) 1.317 14.118 ( 0.300 -0.274 0.953) 1.036 14.149 ( 1.762 -0.735 1.029) 2.169 14.198 ( -2.422 0.573 0.502) 2.539 14.223 ( -1.098 0.131 0.581) 1.250 17.073 ( 3.339 0.058 0.878) 3.453 17.079 ( 3.357 -0.150 0.347) 3.378 17.145 ( -2.777 -0.019 0.945) 2.933 17.149 ( -2.846 -0.069 0.828) 2.965 17.276 ( 1.275 -0.083 1.319) 1.836 17.301 ( 1.759 -0.724 0.614) 1.999 17.314 ( 1.268 -0.252 -1.609) 2.064 17.318 ( 0.686 -0.146 -1.844) 1.973 17.352 ( -2.430 0.397 -0.826) 2.597 17.365 ( -3.215 -0.150 -0.895) 3.341 17.375 ( -1.390 0.937 -0.354) 1.713 17.387 ( -1.005 0.857 -1.145) 1.748 17.880 ( 1.745 -0.458 0.199) 1.815 17.900 ( 3.049 -0.622 0.175) 3.117 17.970 ( -3.030 0.443 0.617) 3.123 17.989 ( -1.925 0.186 0.378) 1.971 18.600 ( 0.811 0.780 0.985) 1.495 18.615 ( 0.742 0.911 0.432) 1.251 18.667 ( -0.749 -1.687 0.548) 1.926 18.699 ( -0.511 -2.265 0.374) 2.352 18.758 ( -0.287 2.331 -1.402) 2.736 18.773 ( -0.078 1.670 -0.449) 1.731 18.829 ( 0.197 -1.114 -1.012) 1.518 18.830 ( 0.215 -1.172 -1.514) 1.926 28.110 ( -0.493 -0.002 0.529) 0.723 28.122 ( -0.331 -0.484 -0.166) 0.609 28.128 ( -0.791 0.551 0.610) 1.140 28.140 ( -0.688 0.043 -0.250) 0.733 28.257 ( 0.826 -0.208 -0.043) 0.853 28.261 ( 0.900 -0.306 -0.443) 1.049 28.274 ( 0.541 0.364 -0.101) 0.659 28.279 ( 0.378 0.123 -0.463) 0.610 31.034 ( 1.680 1.343 -0.014) 2.150 31.073 ( 0.898 2.069 -1.262) 2.585 31.149 ( 0.243 -3.730 -0.341) 3.753 31.192 ( -0.128 -3.078 -0.905) 3.211 31.438 ( 4.837 4.330 1.281) 6.617 31.452 ( 3.316 5.178 -0.538) 6.173 31.578 ( 3.972 0.692 0.612) 4.078 31.595 ( -1.211 0.859 -0.968) 1.773 31.638 ( 1.526 -1.552 2.803) 3.549 31.668 ( 0.773 -3.194 -0.753) 3.372 31.715 ( -1.567 -1.519 -0.591) 2.262 31.749 ( -5.063 -2.326 -4.028) 6.875 32.013 ( 3.260 1.381 0.662) 3.602 32.041 ( 2.548 0.823 -0.879) 2.818 32.171 ( -4.761 0.045 0.778) 4.825 32.205 ( -5.460 -1.148 -1.646) 5.817 32.457 ( -1.801 2.228 -0.664) 2.941 32.556 ( 0.496 7.132 -0.166) 7.151 32.673 ( -0.306 -8.303 -0.796) 8.347 32.827 ( 0.550 -3.954 -1.768) 4.367 33.958 ( 2.728 5.393 5.157) 7.945 34.094 ( 6.545 8.154 4.160) 11.253 34.385 ( -5.688 -6.226 4.767) 9.687 34.494 ( -5.735 -4.742 0.957) 7.503 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.00 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 -2.635 7.944) 8.369 1.417 ( 0.000 2.635 7.944) 8.369 1.474 ( 0.000 -0.792 5.079) 5.141 1.474 ( 0.000 0.792 5.079) 5.141 1.560 ( 0.000 -1.802 2.918) 3.430 1.560 ( 0.000 1.802 2.918) 3.430 1.599 ( 0.000 -0.287 -1.544) 1.570 1.599 ( 0.000 0.287 -1.544) 1.570 1.640 ( 0.000 -1.158 -1.197) 1.666 1.640 ( 0.000 1.158 -1.197) 1.666 1.743 ( 0.000 -0.653 0.871) 1.088 1.743 ( 0.000 0.653 0.871) 1.088 1.858 ( 0.000 -2.818 0.074) 2.819 1.858 ( 0.000 2.818 0.074) 2.819 2.107 ( 0.000 -0.506 1.779) 1.850 2.107 ( 0.000 0.506 1.779) 1.850 2.184 ( 0.000 -2.536 3.879) 4.634 2.184 ( 0.000 2.536 3.879) 4.634 2.370 ( 0.000 -0.718 -1.027) 1.253 2.370 ( 0.000 0.718 -1.027) 1.253 2.390 ( 0.000 -0.363 -7.657) 7.666 2.390 ( 0.000 0.363 -7.657) 7.666 2.711 ( 0.000 -1.266 -3.404) 3.632 2.711 ( 0.000 1.266 -3.404) 3.632 2.761 ( 0.000 -0.577 10.381) 10.397 2.761 ( 0.000 0.577 10.381) 10.397 3.727 ( 0.000 -1.150 -3.510) 3.693 3.727 ( 0.000 1.150 -3.510) 3.694 3.785 ( 0.000 -0.095 -0.285) 0.301 3.785 ( 0.000 0.095 -0.285) 0.301 3.988 ( 0.000 -1.382 -4.788) 4.983 3.988 ( 0.000 1.382 -4.788) 4.983 4.097 ( 0.000 -0.250 1.253) 1.278 4.097 ( 0.000 0.250 1.253) 1.278 4.281 ( 0.000 -2.262 -13.437) 13.626 4.281 ( 0.000 2.262 -13.437) 13.626 4.668 ( 0.000 -0.374 3.900) 3.917 4.668 ( 0.000 0.374 3.900) 3.917 4.691 ( 0.000 -0.653 -0.414) 0.773 4.691 ( 0.000 0.653 -0.414) 0.773 4.803 ( 0.000 -0.052 -0.584) 0.587 4.803 ( 0.000 0.052 -0.584) 0.587 5.158 ( 0.000 -0.207 -0.467) 0.511 5.158 ( 0.000 0.207 -0.467) 0.511 5.186 ( 0.000 -0.431 2.048) 2.093 5.186 ( 0.000 0.431 2.048) 2.093 5.441 ( 0.000 -0.350 4.726) 4.739 5.441 ( 0.000 0.350 4.726) 4.739 5.575 ( 0.000 -0.245 -0.552) 0.604 5.575 ( 0.000 0.246 -0.552) 0.604 5.631 ( 0.000 -0.093 3.158) 3.159 5.631 ( 0.000 0.093 3.158) 3.159 5.920 ( 0.000 -1.743 7.710) 7.905 5.920 ( 0.000 1.743 7.710) 7.905 6.029 ( 0.000 -1.164 -2.792) 3.025 6.029 ( 0.000 1.164 -2.792) 3.025 6.187 ( 0.000 -0.481 -1.813) 1.876 6.187 ( 0.000 0.481 -1.813) 1.876 6.351 ( 0.000 -0.025 0.402) 0.403 6.351 ( 0.000 0.025 0.402) 0.403 6.381 ( 0.000 -0.071 0.440) 0.445 6.381 ( 0.000 0.071 0.440) 0.445 6.516 ( 0.000 -0.006 -0.539) 0.539 6.516 ( 0.000 0.006 -0.539) 0.539 6.722 ( 0.000 -0.049 12.237) 12.237 6.722 ( 0.000 0.049 12.237) 12.237 6.921 ( 0.000 -0.275 -4.444) 4.452 6.921 ( 0.000 0.275 -4.444) 4.452 7.167 ( 0.000 -2.820 -8.787) 9.228 7.167 ( 0.000 2.820 -8.787) 9.228 7.236 ( 0.000 -0.179 1.343) 1.355 7.236 ( 0.000 0.179 1.343) 1.355 12.389 ( 0.000 -0.000 -0.693) 0.693 12.389 ( 0.000 0.000 -0.693) 0.693 12.608 ( 0.000 -0.243 -0.933) 0.965 12.608 ( 0.000 0.243 -0.933) 0.965 12.857 ( 0.000 -0.080 0.380) 0.389 12.857 ( 0.000 0.080 0.380) 0.389 13.201 ( 0.000 -0.080 0.710) 0.714 13.201 ( 0.000 0.080 0.710) 0.714 13.658 ( 0.000 -0.100 1.176) 1.180 13.658 ( 0.000 0.100 1.176) 1.180 13.740 ( 0.000 -0.022 -1.781) 1.782 13.740 ( 0.000 0.022 -1.781) 1.782 14.128 ( 0.000 -0.252 2.589) 2.601 14.128 ( 0.000 0.252 2.589) 2.601 14.258 ( 0.000 -0.231 -0.464) 0.518 14.258 ( 0.000 0.231 -0.464) 0.518 16.993 ( 0.000 -0.180 -0.060) 0.190 16.993 ( 0.000 0.180 -0.060) 0.190 17.174 ( 0.000 -0.137 0.480) 0.499 17.174 ( 0.000 0.137 0.480) 0.499 17.256 ( 0.000 -0.318 1.140) 1.184 17.256 ( 0.000 0.318 1.140) 1.184 17.330 ( 0.000 -0.312 -1.387) 1.422 17.330 ( 0.000 0.312 -1.387) 1.422 17.413 ( 0.000 -0.031 -0.698) 0.699 17.413 ( 0.000 0.031 -0.698) 0.699 17.456 ( 0.000 -0.118 0.290) 0.314 17.456 ( 0.000 0.118 0.290) 0.314 17.815 ( 0.000 -0.272 -0.420) 0.500 17.815 ( 0.000 0.272 -0.420) 0.500 18.056 ( 0.000 -0.317 0.669) 0.740 18.056 ( 0.000 0.317 0.669) 0.740 18.585 ( 0.000 -0.511 0.076) 0.516 18.585 ( 0.000 0.511 0.076) 0.516 18.698 ( 0.000 -0.444 3.356) 3.385 18.698 ( 0.000 0.444 3.356) 3.385 18.779 ( 0.000 -0.107 -3.667) 3.668 18.779 ( 0.000 0.107 -3.667) 3.668 18.813 ( 0.000 -0.586 -1.189) 1.325 18.813 ( 0.000 0.586 -1.189) 1.325 28.166 ( 0.000 -0.190 0.457) 0.495 28.166 ( 0.000 0.190 0.457) 0.495 28.176 ( 0.000 -0.010 0.537) 0.537 28.176 ( 0.000 0.010 0.537) 0.537 28.196 ( 0.000 -0.092 -0.915) 0.920 28.196 ( 0.000 0.092 -0.915) 0.920 28.240 ( 0.000 -0.488 -0.234) 0.541 28.240 ( 0.000 0.488 -0.234) 0.541 31.017 ( 0.000 -1.902 -0.241) 1.917 31.017 ( 0.000 1.902 -0.241) 1.917 31.149 ( 0.000 -1.550 -2.040) 2.562 31.149 ( 0.000 1.550 -2.040) 2.562 31.270 ( 0.000 -0.976 0.692) 1.197 31.270 ( 0.000 0.976 0.692) 1.197 31.423 ( 0.000 -1.454 -2.146) 2.592 31.423 ( 0.000 1.454 -2.146) 2.592 31.708 ( 0.000 -4.176 5.512) 6.916 31.708 ( 0.000 4.176 5.512) 6.916 31.843 ( 0.000 -4.742 -7.013) 8.465 31.843 ( 0.000 4.742 -7.013) 8.465 32.038 ( 0.000 -1.748 4.928) 5.229 32.038 ( 0.000 1.748 4.928) 5.229 32.350 ( 0.000 -1.247 -2.966) 3.217 32.350 ( 0.000 1.247 -2.966) 3.217 32.428 ( 0.000 -0.766 0.640) 0.998 32.428 ( 0.000 0.766 0.640) 0.998 32.777 ( 0.000 -2.973 0.726) 3.060 32.777 ( 0.000 2.973 0.726) 3.060 33.909 ( 0.000 -0.324 1.720) 1.750 33.909 ( 0.000 0.324 1.720) 1.750 34.618 ( 0.000 -4.970 3.745) 6.223 34.618 ( 0.000 4.970 3.745) 6.223 ======================= Grid point 112 (44/45) ======================= q-point: ( 0.20 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -1.439 -0.662 4.401) 4.678 1.394 ( -1.439 0.662 4.401) 4.678 1.484 ( -0.792 -0.529 4.091) 4.200 1.484 ( -0.792 0.529 4.091) 4.200 1.562 ( 0.260 -1.299 2.912) 3.199 1.562 ( 0.260 1.299 2.912) 3.199 1.614 ( 0.759 -0.830 -0.089) 1.128 1.614 ( 0.759 0.830 -0.089) 1.128 1.645 ( 1.296 -1.321 -0.650) 1.961 1.645 ( 1.296 1.321 -0.650) 1.961 1.734 ( -0.971 -0.960 0.984) 1.683 1.734 ( -0.971 0.960 0.984) 1.683 1.899 ( 3.934 -2.668 1.915) 5.125 1.899 ( 3.934 2.668 1.915) 5.125 2.110 ( 0.365 -1.039 2.033) 2.312 2.110 ( 0.365 1.040 2.033) 2.312 2.176 ( -0.173 -2.776 1.710) 3.265 2.176 ( -0.173 2.776 1.710) 3.265 2.319 ( -3.736 -2.325 -3.152) 5.413 2.319 ( -3.736 2.325 -3.152) 5.413 2.448 ( 4.886 -0.652 -0.379) 4.944 2.448 ( 4.886 0.652 -0.379) 4.944 2.756 ( 1.624 -0.788 -1.227) 2.182 2.756 ( 1.624 0.788 -1.227) 2.182 2.844 ( 8.469 -0.240 3.461) 9.152 2.844 ( 8.469 0.240 3.461) 9.152 3.596 ( -8.599 -0.543 -2.482) 8.967 3.596 ( -8.599 0.543 -2.482) 8.967 3.769 ( -6.576 -3.124 4.708) 8.670 3.769 ( -6.576 3.124 4.708) 8.670 3.943 ( -4.176 -1.928 -8.566) 9.723 3.943 ( -4.176 1.928 -8.566) 9.723 3.964 ( -1.684 -1.380 -10.524) 10.747 3.964 ( -1.684 1.380 -10.524) 10.747 4.426 ( 5.019 -0.371 -3.728) 6.263 4.426 ( 5.019 0.371 -3.728) 6.263 4.667 ( 1.634 -0.325 2.628) 3.112 4.667 ( 1.634 0.325 2.628) 3.112 4.764 ( 6.239 -0.686 1.303) 6.411 4.764 ( 6.239 0.686 1.303) 6.411 4.877 ( 5.196 -0.690 -0.127) 5.244 4.877 ( 5.196 0.690 -0.127) 5.244 5.097 ( -4.452 -0.139 0.451) 4.477 5.097 ( -4.452 0.139 0.451) 4.477 5.224 ( 2.410 -0.210 0.277) 2.435 5.224 ( 2.410 0.210 0.277) 2.435 5.425 ( -1.839 -0.296 3.741) 4.179 5.425 ( -1.839 0.296 3.741) 4.179 5.579 ( -0.733 -0.736 1.283) 1.651 5.579 ( -0.733 0.736 1.283) 1.651 5.621 ( 0.341 -0.753 1.843) 2.020 5.621 ( 0.341 0.753 1.843) 2.020 5.894 ( -1.255 -1.381 6.332) 6.601 5.894 ( -1.255 1.381 6.332) 6.601 6.019 ( -0.460 -0.749 -1.247) 1.526 6.019 ( -0.460 0.749 -1.247) 1.526 6.174 ( -0.678 -0.596 -0.880) 1.261 6.174 ( -0.678 0.596 -0.880) 1.261 6.331 ( -4.115 -0.181 0.613) 4.164 6.331 ( -4.115 0.181 0.613) 4.164 6.410 ( 3.979 -0.142 -0.895) 4.081 6.410 ( 3.979 0.142 -0.895) 4.081 6.565 ( 4.084 -0.306 0.926) 4.199 6.565 ( 4.084 0.306 0.926) 4.199 6.694 ( -2.585 -0.098 8.788) 9.161 6.694 ( -2.585 0.098 8.788) 9.161 6.936 ( 1.280 -0.399 -4.966) 5.144 6.936 ( 1.280 0.399 -4.966) 5.144 7.111 ( -3.344 -1.295 -1.894) 4.055 7.111 ( -3.344 1.295 -1.894) 4.055 7.248 ( -0.469 -0.719 -2.499) 2.642 7.248 ( -0.469 0.719 -2.499) 2.642 12.406 ( 1.555 -0.015 -0.707) 1.709 12.406 ( 1.555 0.015 -0.707) 1.709 12.579 ( -2.543 -0.190 -0.863) 2.692 12.579 ( -2.543 0.190 -0.863) 2.692 12.874 ( 1.563 -0.119 0.261) 1.589 12.874 ( 1.563 0.119 0.261) 1.589 13.127 ( -5.761 -0.038 0.420) 5.776 13.127 ( -5.761 0.038 0.420) 5.776 13.711 ( 3.579 -0.312 1.552) 3.914 13.711 ( 3.579 0.312 1.552) 3.914 13.766 ( 2.330 -0.302 -1.708) 2.905 13.766 ( 2.330 0.302 -1.708) 2.905 14.122 ( -0.312 -0.400 2.161) 2.220 14.122 ( -0.312 0.400 2.161) 2.220 14.247 ( -1.137 -0.321 -0.169) 1.194 14.247 ( -1.137 0.321 -0.169) 1.194 17.016 ( 2.124 -0.189 0.117) 2.135 17.016 ( 2.124 0.189 0.117) 2.135 17.177 ( -0.067 -0.123 0.645) 0.660 17.177 ( -0.067 0.123 0.645) 0.660 17.262 ( 0.522 -0.564 1.459) 1.649 17.262 ( 0.522 0.564 1.459) 1.649 17.315 ( -0.903 -0.282 -1.981) 2.195 17.315 ( -0.903 0.282 -1.981) 2.195 17.404 ( -0.922 -0.429 -0.991) 1.420 17.404 ( -0.922 0.429 -0.991) 1.420 17.428 ( -2.408 -0.049 0.264) 2.423 17.428 ( -2.408 0.049 0.264) 2.423 17.837 ( 1.961 -0.284 -0.210) 1.993 17.837 ( 1.961 0.284 -0.210) 1.993 18.032 ( -2.069 -0.332 0.646) 2.193 18.032 ( -2.069 0.332 0.646) 2.193 18.594 ( 0.874 -0.517 0.099) 1.020 18.594 ( 0.874 0.517 0.099) 1.020 18.688 ( -0.963 -0.746 2.352) 2.649 18.688 ( -0.963 0.746 2.352) 2.649 18.784 ( 0.489 -0.516 -2.599) 2.694 18.784 ( 0.489 0.516 -2.599) 2.694 18.812 ( -0.152 -0.420 -1.107) 1.194 18.812 ( -0.152 0.420 -1.107) 1.194 28.135 ( -1.539 -0.266 0.352) 1.601 28.135 ( -1.539 0.266 0.352) 1.601 28.159 ( -1.283 -0.260 -0.007) 1.309 28.159 ( -1.283 0.260 -0.007) 1.309 28.228 ( 1.840 -0.151 -0.198) 1.857 28.228 ( 1.840 0.151 -0.198) 1.857 28.258 ( 1.265 -0.302 -0.305) 1.336 28.258 ( 1.265 0.302 -0.305) 1.336 31.032 ( 1.528 -1.965 -0.331) 2.511 31.032 ( 1.528 1.965 -0.331) 2.511 31.142 ( -0.427 -1.837 -1.752) 2.574 31.142 ( -0.427 1.837 -1.752) 2.574 31.346 ( 6.627 -1.245 1.214) 6.851 31.346 ( 6.627 1.245 1.214) 6.851 31.506 ( 6.462 -2.031 -1.794) 7.007 31.506 ( 6.462 2.031 -1.794) 7.007 31.663 ( -3.248 -3.121 3.793) 5.889 31.663 ( -3.248 3.121 3.793) 5.889 31.781 ( -3.806 -3.880 -5.408) 7.667 31.781 ( -3.806 3.880 -5.408) 7.667 32.095 ( -1.303 -2.337 5.569) 6.178 32.095 ( -1.303 2.337 5.569) 6.178 32.209 ( -2.729 -2.336 -4.160) 5.496 32.209 ( -2.729 2.336 -4.160) 5.496 32.552 ( 3.887 -3.106 0.376) 4.990 32.552 ( 3.887 3.106 0.376) 4.990 32.712 ( -4.178 -5.571 -0.393) 6.975 32.712 ( -4.178 5.571 -0.393) 6.975 33.967 ( 5.224 -2.830 2.383) 6.401 33.967 ( 5.224 2.830 2.383) 6.401 34.544 ( -6.633 -4.665 3.838) 8.972 34.544 ( -6.633 4.665 3.838) 8.972 ======================= Grid point 114 (45/45) ======================= q-point: ( 0.40 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -1.627 -4.017 0.818) 4.411 1.356 ( -1.627 4.017 0.818) 4.411 1.470 ( -0.134 -2.634 2.219) 3.447 1.470 ( -0.134 2.634 2.219) 3.447 1.564 ( 0.006 -0.684 1.923) 2.041 1.564 ( 0.006 0.684 1.923) 2.041 1.620 ( 0.215 -1.962 1.582) 2.529 1.620 ( 0.215 1.962 1.582) 2.529 1.675 ( 0.765 -0.312 1.316) 1.554 1.675 ( 0.765 0.312 1.316) 1.554 1.708 ( -1.034 -0.653 0.786) 1.454 1.708 ( -1.034 0.653 0.786) 1.454 1.994 ( 3.956 -1.280 3.203) 5.248 1.994 ( 3.956 1.280 3.203) 5.248 2.103 ( -1.173 -0.522 2.477) 2.790 2.103 ( -1.173 0.522 2.477) 2.790 2.182 ( 0.123 -3.668 0.025) 3.670 2.182 ( 0.123 3.668 0.025) 3.670 2.265 ( -1.018 -3.330 -0.830) 3.580 2.265 ( -1.018 3.330 -0.830) 3.580 2.568 ( 6.339 -0.553 0.568) 6.389 2.568 ( 6.339 0.553 0.568) 6.389 2.723 ( -4.486 -0.559 0.510) 4.549 2.723 ( -4.486 0.559 0.510) 4.549 3.086 ( 13.740 -0.209 -0.943) 13.773 3.086 ( 13.740 0.209 -0.943) 13.773 3.375 ( -12.850 -0.582 0.209) 12.865 3.375 ( -12.850 0.582 0.209) 12.865 3.678 ( -0.547 -4.706 -4.681) 6.660 3.678 ( -0.547 4.706 -4.681) 6.660 3.762 ( -6.760 -5.310 -10.007) 13.192 3.762 ( -6.760 5.310 -10.007) 13.192 4.117 ( 10.195 -0.257 -4.708) 11.233 4.117 ( 10.195 0.257 -4.708) 11.233 4.356 ( -9.274 -0.510 -1.480) 9.405 4.356 ( -9.274 0.510 -1.480) 9.405 4.791 ( 8.090 -0.064 1.354) 8.203 4.791 ( 8.090 0.064 1.354) 8.203 4.893 ( 3.917 -0.932 2.489) 4.734 4.893 ( 3.917 0.932 2.489) 4.734 4.938 ( -0.418 -1.462 1.301) 2.001 4.938 ( -0.418 1.462 1.301) 2.001 4.991 ( -4.467 -1.374 -0.876) 4.755 4.991 ( -4.467 1.374 -0.876) 4.755 5.283 ( 3.250 -0.071 0.175) 3.255 5.283 ( 3.250 0.071 0.175) 3.255 5.359 ( -3.942 -0.120 1.780) 4.327 5.359 ( -3.942 0.120 1.780) 4.327 5.555 ( -0.612 -1.237 2.315) 2.695 5.555 ( -0.612 1.237 2.315) 2.695 5.650 ( 1.336 -1.009 1.526) 2.265 5.650 ( 1.336 1.009 1.526) 2.265 5.908 ( 2.324 -1.328 5.030) 5.698 5.908 ( 2.324 1.328 5.030) 5.698 5.995 ( -2.199 -0.697 2.689) 3.543 5.995 ( -2.199 0.697 2.689) 3.543 6.177 ( 1.276 -0.799 -1.242) 1.952 6.177 ( 1.276 0.799 -1.242) 1.952 6.241 ( -3.796 -0.748 -0.154) 3.872 6.241 ( -3.796 0.748 -0.154) 3.872 6.484 ( 3.281 -0.533 -0.370) 3.345 6.484 ( 3.281 0.533 -0.370) 3.345 6.562 ( -4.153 -0.845 2.720) 5.035 6.562 ( -4.153 0.845 2.720) 5.035 6.744 ( 7.308 -0.243 1.059) 7.388 6.744 ( 7.308 0.243 1.059) 7.388 6.902 ( -5.530 -0.430 -1.346) 5.707 6.902 ( -5.530 0.430 -1.346) 5.707 7.108 ( 3.527 -0.054 -0.795) 3.616 7.108 ( 3.527 0.054 -0.795) 3.616 7.200 ( -3.859 -0.412 -2.363) 4.544 7.200 ( -3.859 0.412 -2.363) 4.544 12.451 ( 2.744 -0.056 -0.738) 2.842 12.451 ( 2.744 0.056 -0.738) 2.842 12.515 ( -3.259 -0.111 -0.783) 3.353 12.515 ( -3.259 0.111 -0.783) 3.353 12.921 ( 3.046 -0.125 0.091) 3.050 12.921 ( 3.046 0.125 0.091) 3.050 13.007 ( -5.109 -0.065 0.105) 5.110 13.007 ( -5.109 0.065 0.105) 5.110 13.768 ( 1.711 -0.505 0.713) 1.921 13.768 ( 1.711 0.505 0.713) 1.921 13.810 ( 1.129 -0.709 -0.051) 1.334 13.810 ( 1.129 0.709 -0.051) 1.334 14.127 ( 0.725 -1.168 1.020) 1.712 14.127 ( 0.725 1.168 1.020) 1.712 14.216 ( -1.437 -0.903 0.526) 1.777 14.216 ( -1.437 0.903 0.526) 1.777 17.075 ( 3.369 -0.218 0.649) 3.438 17.075 ( 3.369 0.218 0.649) 3.438 17.147 ( -2.891 -0.143 0.965) 3.051 17.147 ( -2.891 0.143 0.965) 3.051 17.283 ( 1.382 -0.854 0.783) 1.804 17.283 ( 1.382 0.854 0.783) 1.804 17.315 ( 0.948 -0.150 -1.976) 2.196 17.315 ( 0.948 0.150 -1.976) 2.196 17.360 ( -2.982 -0.394 -0.702) 3.088 17.360 ( -2.982 0.394 -0.702) 3.088 17.391 ( -0.790 -0.482 -0.582) 1.093 17.391 ( -0.790 0.482 -0.582) 1.093 17.884 ( 2.003 -0.799 0.155) 2.162 17.884 ( 2.003 0.799 0.155) 2.162 17.983 ( -2.080 -0.708 0.531) 2.260 17.983 ( -2.080 0.708 0.531) 2.260 18.618 ( 1.232 -0.935 0.318) 1.579 18.618 ( 1.232 0.935 0.318) 1.579 18.661 ( -1.308 -1.476 1.022) 2.222 18.661 ( -1.308 1.476 1.022) 2.222 18.796 ( 0.553 -0.964 -1.436) 1.816 18.796 ( 0.553 0.964 -1.436) 1.816 18.807 ( -0.330 -0.464 -0.896) 1.061 18.807 ( -0.330 0.464 -0.896) 1.061 28.113 ( -0.500 -0.404 0.206) 0.675 28.113 ( -0.500 0.404 0.206) 0.675 28.138 ( -0.626 -0.375 0.172) 0.750 28.138 ( -0.626 0.375 0.172) 0.750 28.256 ( 0.728 -0.149 -0.263) 0.788 28.256 ( 0.728 0.149 -0.263) 0.788 28.279 ( 0.572 -0.138 -0.276) 0.649 28.279 ( 0.572 0.138 -0.276) 0.649 31.073 ( 1.768 -2.682 -0.695) 3.286 31.073 ( 1.768 2.682 -0.695) 3.286 31.134 ( -0.397 -2.843 -0.552) 2.923 31.134 ( -0.397 2.843 -0.552) 2.923 31.506 ( 7.358 -1.741 1.836) 7.781 31.506 ( 7.358 1.741 1.836) 7.781 31.592 ( 0.885 -3.176 -0.872) 3.410 31.592 ( 0.885 3.176 -0.872) 3.410 31.621 ( -0.490 -1.718 0.167) 1.794 31.621 ( -0.490 1.718 0.167) 1.794 31.708 ( -4.416 -1.421 -2.214) 5.140 31.708 ( -4.416 1.421 -2.214) 5.140 32.039 ( 2.993 -1.089 0.212) 3.192 32.039 ( 2.993 1.089 0.212) 3.192 32.182 ( -5.527 -1.189 -0.868) 5.720 32.182 ( -5.527 1.189 -0.868) 5.720 32.535 ( -1.533 -6.413 -0.805) 6.642 32.535 ( -1.533 6.413 -0.805) 6.642 32.704 ( 1.282 -8.604 -0.566) 8.718 32.704 ( 1.282 8.604 -0.566) 8.718 34.102 ( 6.563 -8.021 3.593) 10.969 34.102 ( 6.563 8.021 3.593) 10.969 34.378 ( -7.642 -6.580 3.760) 10.763 34.378 ( -7.642 6.580 3.760) 10.763 =================== 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 3/25920 10.0 25.669 17.444 36.110 0.000 0.000 -0.000 3/25920 20.0 8.000 4.070 13.441 0.000 0.000 -0.000 3/25920 30.0 4.764 2.272 7.792 0.000 0.000 -0.000 3/25920 40.0 3.480 1.560 5.427 0.000 0.000 -0.000 3/25920 50.0 2.773 1.180 4.152 0.000 0.000 -0.000 3/25920 60.0 2.317 0.949 3.366 0.000 0.000 -0.000 3/25920 70.0 1.997 0.795 2.836 0.000 0.000 -0.000 3/25920 80.0 1.758 0.686 2.455 0.000 0.000 -0.000 3/25920 90.0 1.572 0.605 2.168 0.000 0.000 -0.000 3/25920 100.0 1.423 0.542 1.944 0.000 0.000 -0.000 3/25920 110.0 1.301 0.491 1.763 0.000 0.000 -0.000 3/25920 120.0 1.199 0.449 1.614 0.000 0.000 -0.000 3/25920 130.0 1.112 0.415 1.489 0.000 0.000 -0.000 3/25920 140.0 1.038 0.385 1.382 0.000 0.000 -0.000 3/25920 150.0 0.973 0.360 1.291 0.000 0.000 -0.000 3/25920 160.0 0.917 0.338 1.211 0.000 0.000 -0.000 3/25920 170.0 0.867 0.319 1.141 0.000 0.000 -0.000 3/25920 180.0 0.822 0.302 1.079 0.000 0.000 -0.000 3/25920 190.0 0.782 0.287 1.023 0.000 0.000 -0.000 3/25920 200.0 0.746 0.274 0.974 0.000 0.000 -0.000 3/25920 210.0 0.714 0.262 0.929 0.000 0.000 -0.000 3/25920 220.0 0.685 0.252 0.889 0.000 0.000 -0.000 3/25920 230.0 0.658 0.242 0.852 0.000 0.000 -0.000 3/25920 240.0 0.634 0.234 0.818 0.000 0.000 -0.000 3/25920 250.0 0.611 0.226 0.788 0.000 0.000 -0.000 3/25920 260.0 0.590 0.220 0.759 0.000 0.000 -0.000 3/25920 270.0 0.571 0.213 0.733 0.000 0.000 -0.000 3/25920 280.0 0.554 0.208 0.709 0.000 0.000 -0.000 3/25920 290.0 0.537 0.202 0.687 0.000 0.000 -0.000 3/25920 300.0 0.522 0.198 0.666 0.000 0.000 -0.000 3/25920 310.0 0.507 0.193 0.647 0.000 0.000 -0.000 3/25920 320.0 0.494 0.189 0.628 0.000 0.000 -0.000 3/25920 330.0 0.481 0.185 0.611 0.000 0.000 -0.000 3/25920 340.0 0.469 0.182 0.595 0.000 0.000 -0.000 3/25920 350.0 0.458 0.178 0.580 0.000 0.000 -0.000 3/25920 360.0 0.447 0.175 0.566 0.000 0.000 -0.000 3/25920 370.0 0.437 0.172 0.552 0.000 0.000 -0.000 3/25920 380.0 0.428 0.169 0.539 0.000 0.000 -0.000 3/25920 390.0 0.418 0.167 0.527 0.000 0.000 -0.000 3/25920 400.0 0.410 0.164 0.516 0.000 0.000 -0.000 3/25920 410.0 0.401 0.162 0.505 0.000 0.000 -0.000 3/25920 420.0 0.393 0.159 0.494 0.000 0.000 -0.000 3/25920 430.0 0.386 0.157 0.484 0.000 0.000 -0.000 3/25920 440.0 0.379 0.155 0.474 0.000 0.000 -0.000 3/25920 450.0 0.372 0.153 0.465 0.000 0.000 -0.000 3/25920 460.0 0.365 0.151 0.456 0.000 0.000 -0.000 3/25920 470.0 0.358 0.149 0.448 0.000 0.000 -0.000 3/25920 480.0 0.352 0.147 0.440 0.000 0.000 -0.000 3/25920 490.0 0.346 0.145 0.432 0.000 0.000 -0.000 3/25920 500.0 0.340 0.143 0.424 0.000 0.000 -0.000 3/25920 510.0 0.335 0.142 0.417 0.000 0.000 -0.000 3/25920 520.0 0.329 0.140 0.410 0.000 0.000 -0.000 3/25920 530.0 0.324 0.138 0.403 0.000 0.000 -0.000 3/25920 540.0 0.319 0.137 0.396 0.000 0.000 -0.000 3/25920 550.0 0.314 0.135 0.390 0.000 0.000 -0.000 3/25920 560.0 0.310 0.133 0.384 0.000 0.000 -0.000 3/25920 570.0 0.305 0.132 0.378 0.000 0.000 -0.000 3/25920 580.0 0.300 0.130 0.372 0.000 0.000 -0.000 3/25920 590.0 0.296 0.129 0.367 0.000 0.000 -0.000 3/25920 600.0 0.292 0.128 0.361 0.000 0.000 -0.000 3/25920 610.0 0.288 0.126 0.356 0.000 0.000 -0.000 3/25920 620.0 0.284 0.125 0.351 0.000 0.000 -0.000 3/25920 630.0 0.280 0.123 0.346 0.000 0.000 -0.000 3/25920 640.0 0.276 0.122 0.341 0.000 0.000 -0.000 3/25920 650.0 0.273 0.121 0.336 0.000 0.000 -0.000 3/25920 660.0 0.269 0.120 0.332 0.000 0.000 -0.000 3/25920 670.0 0.266 0.118 0.327 0.000 0.000 -0.000 3/25920 680.0 0.262 0.117 0.323 0.000 0.000 -0.000 3/25920 690.0 0.259 0.116 0.319 0.000 0.000 -0.000 3/25920 700.0 0.256 0.115 0.315 0.000 0.000 -0.000 3/25920 710.0 0.253 0.113 0.311 0.000 0.000 -0.000 3/25920 720.0 0.250 0.112 0.307 0.000 0.000 -0.000 3/25920 730.0 0.247 0.111 0.303 0.000 0.000 -0.000 3/25920 740.0 0.244 0.110 0.299 0.000 0.000 -0.000 3/25920 750.0 0.241 0.109 0.296 0.000 0.000 -0.000 3/25920 760.0 0.238 0.108 0.292 0.000 0.000 -0.000 3/25920 770.0 0.235 0.107 0.289 0.000 0.000 -0.000 3/25920 780.0 0.233 0.106 0.285 0.000 0.000 -0.000 3/25920 790.0 0.230 0.105 0.282 0.000 0.000 -0.000 3/25920 800.0 0.227 0.104 0.279 0.000 0.000 -0.000 3/25920 810.0 0.225 0.103 0.276 0.000 0.000 -0.000 3/25920 820.0 0.223 0.102 0.273 0.000 0.000 -0.000 3/25920 830.0 0.220 0.101 0.270 0.000 0.000 -0.000 3/25920 840.0 0.218 0.100 0.267 0.000 0.000 -0.000 3/25920 850.0 0.216 0.099 0.264 0.000 0.000 -0.000 3/25920 860.0 0.213 0.098 0.261 0.000 0.000 -0.000 3/25920 870.0 0.211 0.097 0.258 0.000 0.000 -0.000 3/25920 880.0 0.209 0.097 0.256 0.000 0.000 -0.000 3/25920 890.0 0.207 0.096 0.253 0.000 0.000 -0.000 3/25920 900.0 0.205 0.095 0.250 0.000 0.000 -0.000 3/25920 910.0 0.203 0.094 0.248 0.000 0.000 -0.000 3/25920 920.0 0.201 0.093 0.245 0.000 0.000 -0.000 3/25920 930.0 0.199 0.092 0.243 0.000 0.000 -0.000 3/25920 940.0 0.197 0.092 0.240 0.000 0.000 -0.000 3/25920 950.0 0.195 0.091 0.238 0.000 0.000 -0.000 3/25920 960.0 0.193 0.090 0.236 0.000 0.000 -0.000 3/25920 970.0 0.191 0.089 0.234 0.000 0.000 -0.000 3/25920 980.0 0.190 0.089 0.231 0.000 0.000 -0.000 3/25920 990.0 0.188 0.088 0.229 0.000 0.000 -0.000 3/25920 1000.0 0.186 0.087 0.227 0.000 0.000 -0.000 3/25920 Thermal conductivity related properties were written into "kappa-m549.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:11:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|