----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:58:49]------------------------- 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: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.198208030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.208520470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025173649999999 Atomic positions (fractional): *1 N 0.14429738146587 0.14558397119138 0.36785867291253 14.007 2 N 0.14429738146587 0.35441602880862 0.13214132708747 14.007 3 N 0.35570261853413 0.64558397119138 0.13214132708747 14.007 4 N 0.35570261853413 0.85441602880862 0.36785867291253 14.007 5 N 0.85570261853413 0.85441602880862 0.63214132708747 14.007 6 N 0.85570261853413 0.64558397119138 0.86785867291253 14.007 7 N 0.64429738146587 0.35441602880862 0.86785867291253 14.007 8 N 0.64429738146587 0.14558397119138 0.63214132708747 14.007 *9 N 0.46710128890504 0.09829047338850 0.17218836253535 14.007 10 N 0.46710128890504 0.40170952661150 0.32781163746465 14.007 11 N 0.03289871109495 0.59829047338850 0.32781163746465 14.007 12 N 0.03289871109495 0.90170952661150 0.17218836253535 14.007 13 N 0.53289871109496 0.59829047338850 0.67218836253535 14.007 14 N 0.96710128890504 0.40170952661150 0.67218836253535 14.007 15 N 0.96710128890504 0.09829047338850 0.82781163746465 14.007 16 N 0.53289871109496 0.90170952661150 0.82781163746465 14.007 *17 Al 0.75000000000000 0.00000000000000 0.73150417935820 26.982 18 Al 0.75000000000000 0.50000000000000 0.76849582064180 26.982 19 Al 0.25000000000000 0.00000000000000 0.26849582064180 26.982 20 Al 0.25000000000000 0.50000000000000 0.23150417935820 26.982 *21 Al 0.17166166637628 0.75000000000000 0.25000000000000 26.982 22 Al 0.67166166637628 0.75000000000000 0.75000000000000 26.982 23 Al 0.82833833362372 0.25000000000000 0.75000000000000 26.982 24 Al 0.32833833362372 0.25000000000000 0.25000000000000 26.982 *25 Ba 0.75000000000000 0.50000000000000 0.09288674355697 137.327 26 Ba 0.75000000000000 0.00000000000000 0.40711325644303 137.327 27 Ba 0.25000000000000 0.50000000000000 0.90711325644303 137.327 28 Ba 0.25000000000000 0.00000000000000 0.59288674355697 137.327 *29 Ba 0.88376151162952 0.15507375323384 0.08615886668370 137.327 30 Ba 0.88376151162952 0.34492624676616 0.41384113331630 137.327 31 Ba 0.61623848837048 0.65507375323384 0.41384113331630 137.327 32 Ba 0.61623848837048 0.84492624676616 0.08615886668370 137.327 33 Ba 0.11623848837048 0.84492624676616 0.91384113331630 137.327 34 Ba 0.11623848837048 0.65507375323384 0.58615886668370 137.327 35 Ba 0.38376151162952 0.34492624676616 0.58615886668370 137.327 36 Ba 0.38376151162952 0.15507375323384 0.91384113331630 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.198208030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.208520470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025173649999999 Atomic positions (fractional): *1 N 0.14429738146587 0.14558397119138 0.36785867291253 14.007 > 1 2 N 0.14429738146587 0.35441602880862 0.13214132708747 14.007 > 2 3 N 0.35570261853413 0.64558397119138 0.13214132708747 14.007 > 3 4 N 0.35570261853413 0.85441602880862 0.36785867291253 14.007 > 4 5 N 0.85570261853413 0.85441602880862 0.63214132708747 14.007 > 5 6 N 0.85570261853413 0.64558397119138 0.86785867291253 14.007 > 6 7 N 0.64429738146587 0.35441602880862 0.86785867291253 14.007 > 7 8 N 0.64429738146587 0.14558397119138 0.63214132708747 14.007 > 8 *9 N 0.46710128890504 0.09829047338850 0.17218836253535 14.007 > 9 10 N 0.46710128890504 0.40170952661150 0.32781163746465 14.007 > 10 11 N 0.03289871109495 0.59829047338850 0.32781163746465 14.007 > 11 12 N 0.03289871109495 0.90170952661150 0.17218836253535 14.007 > 12 13 N 0.53289871109496 0.59829047338850 0.67218836253535 14.007 > 13 14 N 0.96710128890504 0.40170952661150 0.67218836253535 14.007 > 14 15 N 0.96710128890504 0.09829047338850 0.82781163746465 14.007 > 15 16 N 0.53289871109496 0.90170952661150 0.82781163746465 14.007 > 16 *17 Al 0.75000000000000 0.00000000000000 0.73150417935820 26.982 > 17 18 Al 0.75000000000000 0.50000000000000 0.76849582064180 26.982 > 18 19 Al 0.25000000000000 0.00000000000000 0.26849582064180 26.982 > 19 20 Al 0.25000000000000 0.50000000000000 0.23150417935820 26.982 > 20 *21 Al 0.17166166637628 0.75000000000000 0.25000000000000 26.982 > 21 22 Al 0.67166166637628 0.75000000000000 0.75000000000000 26.982 > 22 23 Al 0.82833833362372 0.25000000000000 0.75000000000000 26.982 > 23 24 Al 0.32833833362372 0.25000000000000 0.25000000000000 26.982 > 24 *25 Ba 0.75000000000000 0.50000000000000 0.09288674355697 137.327 > 25 26 Ba 0.75000000000000 0.00000000000000 0.40711325644303 137.327 > 26 27 Ba 0.25000000000000 0.50000000000000 0.90711325644303 137.327 > 27 28 Ba 0.25000000000000 0.00000000000000 0.59288674355697 137.327 > 28 *29 Ba 0.88376151162952 0.15507375323384 0.08615886668370 137.327 > 29 30 Ba 0.88376151162952 0.34492624676616 0.41384113331630 137.327 > 30 31 Ba 0.61623848837048 0.65507375323384 0.41384113331630 137.327 > 31 32 Ba 0.61623848837048 0.84492624676616 0.08615886668370 137.327 > 32 33 Ba 0.11623848837048 0.84492624676616 0.91384113331630 137.327 > 33 34 Ba 0.11623848837048 0.65507375323384 0.58615886668370 137.327 > 34 35 Ba 0.38376151162952 0.34492624676616 0.58615886668370 137.327 > 35 36 Ba 0.38376151162952 0.15507375323384 0.91384113331630 137.327 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.396416060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.208520470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.050347299999999 Atomic positions (fractional): *1 N 0.07214869073294 0.14558397119138 0.18392933645627 14.007 > 1 2 N 0.57214869073294 0.14558397119138 0.18392933645627 14.007 > 1 3 N 0.07214869073294 0.14558397119138 0.68392933645627 14.007 > 1 4 N 0.57214869073294 0.14558397119138 0.68392933645627 14.007 > 1 5 N 0.07214869073294 0.35441602880862 0.06607066354373 14.007 > 2 6 N 0.57214869073294 0.35441602880862 0.06607066354373 14.007 > 2 7 N 0.07214869073294 0.35441602880862 0.56607066354373 14.007 > 2 8 N 0.57214869073294 0.35441602880862 0.56607066354373 14.007 > 2 9 N 0.17785130926706 0.64558397119138 0.06607066354373 14.007 > 3 10 N 0.67785130926706 0.64558397119138 0.06607066354373 14.007 > 3 11 N 0.17785130926706 0.64558397119138 0.56607066354373 14.007 > 3 12 N 0.67785130926706 0.64558397119138 0.56607066354373 14.007 > 3 13 N 0.17785130926706 0.85441602880862 0.18392933645627 14.007 > 4 14 N 0.67785130926706 0.85441602880862 0.18392933645627 14.007 > 4 15 N 0.17785130926706 0.85441602880862 0.68392933645627 14.007 > 4 16 N 0.67785130926706 0.85441602880862 0.68392933645627 14.007 > 4 17 N 0.42785130926706 0.85441602880862 0.31607066354373 14.007 > 5 18 N 0.92785130926706 0.85441602880862 0.31607066354373 14.007 > 5 19 N 0.42785130926706 0.85441602880862 0.81607066354373 14.007 > 5 20 N 0.92785130926706 0.85441602880862 0.81607066354373 14.007 > 5 21 N 0.42785130926706 0.64558397119138 0.43392933645627 14.007 > 6 22 N 0.92785130926706 0.64558397119138 0.43392933645627 14.007 > 6 23 N 0.42785130926706 0.64558397119138 0.93392933645627 14.007 > 6 24 N 0.92785130926706 0.64558397119138 0.93392933645627 14.007 > 6 25 N 0.32214869073294 0.35441602880862 0.43392933645627 14.007 > 7 26 N 0.82214869073294 0.35441602880862 0.43392933645627 14.007 > 7 27 N 0.32214869073294 0.35441602880862 0.93392933645627 14.007 > 7 28 N 0.82214869073294 0.35441602880862 0.93392933645627 14.007 > 7 29 N 0.32214869073294 0.14558397119138 0.31607066354373 14.007 > 8 30 N 0.82214869073294 0.14558397119138 0.31607066354373 14.007 > 8 31 N 0.32214869073294 0.14558397119138 0.81607066354373 14.007 > 8 32 N 0.82214869073294 0.14558397119138 0.81607066354373 14.007 > 8 *33 N 0.23355064445252 0.09829047338850 0.08609418126767 14.007 > 9 34 N 0.73355064445252 0.09829047338850 0.08609418126767 14.007 > 9 35 N 0.23355064445252 0.09829047338850 0.58609418126767 14.007 > 9 36 N 0.73355064445252 0.09829047338850 0.58609418126767 14.007 > 9 37 N 0.23355064445252 0.40170952661150 0.16390581873233 14.007 > 10 38 N 0.73355064445252 0.40170952661150 0.16390581873233 14.007 > 10 39 N 0.23355064445252 0.40170952661150 0.66390581873233 14.007 > 10 40 N 0.73355064445252 0.40170952661150 0.66390581873233 14.007 > 10 41 N 0.01644935554748 0.59829047338850 0.16390581873233 14.007 > 11 42 N 0.51644935554748 0.59829047338850 0.16390581873233 14.007 > 11 43 N 0.01644935554748 0.59829047338850 0.66390581873233 14.007 > 11 44 N 0.51644935554748 0.59829047338850 0.66390581873233 14.007 > 11 45 N 0.01644935554748 0.90170952661150 0.08609418126767 14.007 > 12 46 N 0.51644935554748 0.90170952661150 0.08609418126767 14.007 > 12 47 N 0.01644935554748 0.90170952661150 0.58609418126767 14.007 > 12 48 N 0.51644935554748 0.90170952661150 0.58609418126767 14.007 > 12 49 N 0.26644935554748 0.59829047338850 0.33609418126767 14.007 > 13 50 N 0.76644935554748 0.59829047338850 0.33609418126767 14.007 > 13 51 N 0.26644935554748 0.59829047338850 0.83609418126767 14.007 > 13 52 N 0.76644935554748 0.59829047338850 0.83609418126767 14.007 > 13 53 N 0.48355064445252 0.40170952661150 0.33609418126767 14.007 > 14 54 N 0.98355064445252 0.40170952661150 0.33609418126767 14.007 > 14 55 N 0.48355064445252 0.40170952661150 0.83609418126767 14.007 > 14 56 N 0.98355064445252 0.40170952661150 0.83609418126767 14.007 > 14 57 N 0.48355064445252 0.09829047338850 0.41390581873233 14.007 > 15 58 N 0.98355064445252 0.09829047338850 0.41390581873233 14.007 > 15 59 N 0.48355064445252 0.09829047338850 0.91390581873233 14.007 > 15 60 N 0.98355064445252 0.09829047338850 0.91390581873233 14.007 > 15 61 N 0.26644935554748 0.90170952661150 0.41390581873233 14.007 > 16 62 N 0.76644935554748 0.90170952661150 0.41390581873233 14.007 > 16 63 N 0.26644935554748 0.90170952661150 0.91390581873233 14.007 > 16 64 N 0.76644935554748 0.90170952661150 0.91390581873233 14.007 > 16 *65 Al 0.37500000000000 0.00000000000000 0.36575208967910 26.982 > 17 66 Al 0.87500000000000 0.00000000000000 0.36575208967910 26.982 > 17 67 Al 0.37500000000000 0.00000000000000 0.86575208967910 26.982 > 17 68 Al 0.87500000000000 0.00000000000000 0.86575208967910 26.982 > 17 69 Al 0.37500000000000 0.50000000000000 0.38424791032090 26.982 > 18 70 Al 0.87500000000000 0.50000000000000 0.38424791032090 26.982 > 18 71 Al 0.37500000000000 0.50000000000000 0.88424791032090 26.982 > 18 72 Al 0.87500000000000 0.50000000000000 0.88424791032090 26.982 > 18 73 Al 0.12500000000000 0.00000000000000 0.13424791032090 26.982 > 19 74 Al 0.62500000000000 0.00000000000000 0.13424791032090 26.982 > 19 75 Al 0.12500000000000 0.00000000000000 0.63424791032090 26.982 > 19 76 Al 0.62500000000000 0.00000000000000 0.63424791032090 26.982 > 19 77 Al 0.12500000000000 0.50000000000000 0.11575208967910 26.982 > 20 78 Al 0.62500000000000 0.50000000000000 0.11575208967910 26.982 > 20 79 Al 0.12500000000000 0.50000000000000 0.61575208967910 26.982 > 20 80 Al 0.62500000000000 0.50000000000000 0.61575208967910 26.982 > 20 *81 Al 0.08583083318814 0.75000000000000 0.12500000000000 26.982 > 21 82 Al 0.58583083318814 0.75000000000000 0.12500000000000 26.982 > 21 83 Al 0.08583083318814 0.75000000000000 0.62500000000000 26.982 > 21 84 Al 0.58583083318814 0.75000000000000 0.62500000000000 26.982 > 21 85 Al 0.33583083318814 0.75000000000000 0.37500000000000 26.982 > 22 86 Al 0.83583083318814 0.75000000000000 0.37500000000000 26.982 > 22 87 Al 0.33583083318814 0.75000000000000 0.87500000000000 26.982 > 22 88 Al 0.83583083318814 0.75000000000000 0.87500000000000 26.982 > 22 89 Al 0.41416916681186 0.25000000000000 0.37500000000000 26.982 > 23 90 Al 0.91416916681186 0.25000000000000 0.37500000000000 26.982 > 23 91 Al 0.41416916681186 0.25000000000000 0.87500000000000 26.982 > 23 92 Al 0.91416916681186 0.25000000000000 0.87500000000000 26.982 > 23 93 Al 0.16416916681186 0.25000000000000 0.12500000000000 26.982 > 24 94 Al 0.66416916681186 0.25000000000000 0.12500000000000 26.982 > 24 95 Al 0.16416916681186 0.25000000000000 0.62500000000000 26.982 > 24 96 Al 0.66416916681186 0.25000000000000 0.62500000000000 26.982 > 24 *97 Ba 0.37500000000000 0.50000000000000 0.04644337177848 137.327 > 25 98 Ba 0.87500000000000 0.50000000000000 0.04644337177848 137.327 > 25 99 Ba 0.37500000000000 0.50000000000000 0.54644337177848 137.327 > 25 100 Ba 0.87500000000000 0.50000000000000 0.54644337177848 137.327 > 25 101 Ba 0.37500000000000 0.00000000000000 0.20355662822152 137.327 > 26 102 Ba 0.87500000000000 0.00000000000000 0.20355662822152 137.327 > 26 103 Ba 0.37500000000000 0.00000000000000 0.70355662822152 137.327 > 26 104 Ba 0.87500000000000 0.00000000000000 0.70355662822152 137.327 > 26 105 Ba 0.12500000000000 0.50000000000000 0.45355662822152 137.327 > 27 106 Ba 0.62500000000000 0.50000000000000 0.45355662822152 137.327 > 27 107 Ba 0.12500000000000 0.50000000000000 0.95355662822152 137.327 > 27 108 Ba 0.62500000000000 0.50000000000000 0.95355662822152 137.327 > 27 109 Ba 0.12500000000000 0.00000000000000 0.29644337177848 137.327 > 28 110 Ba 0.62500000000000 0.00000000000000 0.29644337177848 137.327 > 28 111 Ba 0.12500000000000 0.00000000000000 0.79644337177848 137.327 > 28 112 Ba 0.62500000000000 0.00000000000000 0.79644337177848 137.327 > 28 *113 Ba 0.44188075581476 0.15507375323384 0.04307943334185 137.327 > 29 114 Ba 0.94188075581476 0.15507375323384 0.04307943334185 137.327 > 29 115 Ba 0.44188075581476 0.15507375323384 0.54307943334185 137.327 > 29 116 Ba 0.94188075581476 0.15507375323384 0.54307943334185 137.327 > 29 117 Ba 0.44188075581476 0.34492624676616 0.20692056665815 137.327 > 30 118 Ba 0.94188075581476 0.34492624676616 0.20692056665815 137.327 > 30 119 Ba 0.44188075581476 0.34492624676616 0.70692056665815 137.327 > 30 120 Ba 0.94188075581476 0.34492624676616 0.70692056665815 137.327 > 30 121 Ba 0.30811924418524 0.65507375323384 0.20692056665815 137.327 > 31 122 Ba 0.80811924418524 0.65507375323384 0.20692056665815 137.327 > 31 123 Ba 0.30811924418524 0.65507375323384 0.70692056665815 137.327 > 31 124 Ba 0.80811924418524 0.65507375323384 0.70692056665815 137.327 > 31 125 Ba 0.30811924418524 0.84492624676616 0.04307943334185 137.327 > 32 126 Ba 0.80811924418524 0.84492624676616 0.04307943334185 137.327 > 32 127 Ba 0.30811924418524 0.84492624676616 0.54307943334185 137.327 > 32 128 Ba 0.80811924418524 0.84492624676616 0.54307943334185 137.327 > 32 129 Ba 0.05811924418524 0.84492624676616 0.45692056665815 137.327 > 33 130 Ba 0.55811924418524 0.84492624676616 0.45692056665815 137.327 > 33 131 Ba 0.05811924418524 0.84492624676616 0.95692056665815 137.327 > 33 132 Ba 0.55811924418524 0.84492624676616 0.95692056665815 137.327 > 33 133 Ba 0.05811924418524 0.65507375323384 0.29307943334185 137.327 > 34 134 Ba 0.55811924418524 0.65507375323384 0.29307943334185 137.327 > 34 135 Ba 0.05811924418524 0.65507375323384 0.79307943334185 137.327 > 34 136 Ba 0.55811924418524 0.65507375323384 0.79307943334185 137.327 > 34 137 Ba 0.19188075581476 0.34492624676616 0.29307943334185 137.327 > 35 138 Ba 0.69188075581476 0.34492624676616 0.29307943334185 137.327 > 35 139 Ba 0.19188075581476 0.34492624676616 0.79307943334185 137.327 > 35 140 Ba 0.69188075581476 0.34492624676616 0.79307943334185 137.327 > 35 141 Ba 0.19188075581476 0.15507375323384 0.45692056665815 137.327 > 36 142 Ba 0.69188075581476 0.15507375323384 0.45692056665815 137.327 > 36 143 Ba 0.19188075581476 0.15507375323384 0.95692056665815 137.327 > 36 144 Ba 0.69188075581476 0.15507375323384 0.95692056665815 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6495483 0.0000000 0.0000000 0.0000000 6.8162803 0.0000000 0.0000000 0.0000000 7.0500116 -------------------------- Born effective charges -------------------------- 1 N -2.8616882 0.3048646 0.3811334 0.2362809 -3.5805427 0.0031918 0.3358857 0.0059015 -3.0254006 2 N -2.8616882 -0.3048646 -0.3811334 -0.2362809 -3.5805427 0.0031918 -0.3358857 0.0059015 -3.0254006 3 N -2.8616882 -0.3048646 0.3811334 -0.2362809 -3.5805427 -0.0031918 0.3358857 -0.0059015 -3.0254006 4 N -2.8616882 0.3048646 -0.3811334 0.2362809 -3.5805427 -0.0031918 -0.3358857 -0.0059015 -3.0254006 5 N -2.8616882 0.3048646 0.3811334 0.2362809 -3.5805427 0.0031918 0.3358857 0.0059015 -3.0254006 6 N -2.8616882 -0.3048646 -0.3811334 -0.2362809 -3.5805427 0.0031918 -0.3358857 0.0059015 -3.0254006 7 N -2.8616882 -0.3048646 0.3811334 -0.2362809 -3.5805427 -0.0031918 0.3358857 -0.0059015 -3.0254006 8 N -2.8616882 0.3048646 -0.3811334 0.2362809 -3.5805427 -0.0031918 -0.3358857 -0.0059015 -3.0254006 9 N -3.0398219 0.1785956 0.5325278 0.0919700 -3.1597372 0.0409745 0.3722672 0.0609772 -2.9948441 10 N -3.0398219 -0.1785956 -0.5325278 -0.0919700 -3.1597372 0.0409745 -0.3722672 0.0609772 -2.9948441 11 N -3.0398219 -0.1785956 0.5325278 -0.0919700 -3.1597372 -0.0409745 0.3722672 -0.0609772 -2.9948441 12 N -3.0398219 0.1785956 -0.5325278 0.0919700 -3.1597372 -0.0409745 -0.3722672 -0.0609772 -2.9948441 13 N -3.0398219 -0.1785956 -0.5325278 -0.0919700 -3.1597372 0.0409745 -0.3722672 0.0609772 -2.9948441 14 N -3.0398219 -0.1785956 0.5325278 -0.0919700 -3.1597372 -0.0409745 0.3722672 -0.0609772 -2.9948441 15 N -3.0398219 0.1785956 -0.5325278 0.0919700 -3.1597372 -0.0409745 -0.3722672 -0.0609772 -2.9948441 16 N -3.0398219 0.1785956 0.5325278 0.0919700 -3.1597372 0.0409745 0.3722672 0.0609772 -2.9948441 17 Al 1.8166072 0.1362727 0.0000000 0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 18 Al 1.8166072 -0.1362727 0.0000000 -0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 19 Al 1.8166072 0.1362727 0.0000000 0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 20 Al 1.8166072 -0.1362727 0.0000000 -0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 21 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 -0.0767855 0.0000000 -0.0386192 1.8066344 22 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 0.0767855 0.0000000 0.0386192 1.8066344 23 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 -0.0767855 0.0000000 -0.0386192 1.8066344 24 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 0.0767855 0.0000000 0.0386192 1.8066344 25 Ba 3.0234182 -0.0018381 0.0000000 -0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 26 Ba 3.0234182 0.0018381 0.0000000 0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 27 Ba 3.0234182 -0.0018381 0.0000000 -0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 28 Ba 3.0234182 0.0018381 0.0000000 0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 29 Ba 2.6463294 0.3466696 0.2450287 0.3876662 2.6613513 -0.0365012 0.1680464 -0.1209767 2.6820397 30 Ba 2.6463294 -0.3466696 -0.2450287 -0.3876662 2.6613513 -0.0365012 -0.1680464 -0.1209767 2.6820397 31 Ba 2.6463294 -0.3466696 0.2450287 -0.3876662 2.6613513 0.0365012 0.1680464 0.1209767 2.6820397 32 Ba 2.6463294 0.3466696 -0.2450287 0.3876662 2.6613513 0.0365012 -0.1680464 0.1209767 2.6820397 33 Ba 2.6463294 0.3466696 0.2450287 0.3876662 2.6613513 -0.0365012 0.1680464 -0.1209767 2.6820397 34 Ba 2.6463294 -0.3466696 -0.2450287 -0.3876662 2.6613513 -0.0365012 -0.1680464 -0.1209767 2.6820397 35 Ba 2.6463294 -0.3466696 0.2450287 -0.3876662 2.6613513 0.0365012 0.1680464 0.1209767 2.6820397 36 Ba 2.6463294 0.3466696 -0.2450287 0.3876662 2.6613513 0.0365012 -0.1680464 0.1209767 2.6820397 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 123 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 5 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 5), data: (628, 11) @ (11, 5) |-- (128, 123), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 8), data: (660, 18) @ (18, 8) |-- (160, 152), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 560 - Time: 1.359 Solver_block: 200 / 560 - Time: 1.259 Solver_block: 300 / 560 - Time: 1.221 Solver_block: 400 / 560 - Time: 1.187 Solver_block: 500 / 560 - Time: 1.106 Solver_block: 560 / 560 - Time: 0.703 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.229 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3061 Number of blocks in projector: 3061 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 636 Use submatrix version of eigh solver. (1) Block: 500 / 636 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 636 / 636 (1) 130 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 123 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 5 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 379 Use standard eigh solver. Tree of FC basis block matrices: - (3061, 3019), data: False |-- (379, 373), data: True |-- (379, 373), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 5), data: (628, 11) @ (11, 5) |-- (128, 123), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (636, 628), data: False |-- (636, 6), data: (636, 14) @ (14, 6) |-- (136, 130), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (660, 650), data: False |-- (660, 8), data: (660, 18) @ (18, 8) |-- (160, 152), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:59:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:59:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.198208030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.208520470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025173649999999 Atomic positions (fractional): 1 N 0.14429738146587 0.14558397119138 0.36785867291253 14.007 2 N 0.14429738146587 0.35441602880862 0.13214132708747 14.007 3 N 0.35570261853413 0.64558397119138 0.13214132708747 14.007 4 N 0.35570261853413 0.85441602880862 0.36785867291253 14.007 5 N 0.85570261853413 0.85441602880862 0.63214132708747 14.007 6 N 0.85570261853413 0.64558397119138 0.86785867291253 14.007 7 N 0.64429738146587 0.35441602880862 0.86785867291253 14.007 8 N 0.64429738146587 0.14558397119138 0.63214132708747 14.007 9 N 0.46710128890504 0.09829047338850 0.17218836253535 14.007 10 N 0.46710128890504 0.40170952661150 0.32781163746465 14.007 11 N 0.03289871109495 0.59829047338850 0.32781163746465 14.007 12 N 0.03289871109495 0.90170952661150 0.17218836253535 14.007 13 N 0.53289871109496 0.59829047338850 0.67218836253535 14.007 14 N 0.96710128890504 0.40170952661150 0.67218836253535 14.007 15 N 0.96710128890504 0.09829047338850 0.82781163746465 14.007 16 N 0.53289871109496 0.90170952661150 0.82781163746465 14.007 17 Al 0.75000000000000 0.00000000000000 0.73150417935820 26.982 18 Al 0.75000000000000 0.50000000000000 0.76849582064180 26.982 19 Al 0.25000000000000 0.00000000000000 0.26849582064180 26.982 20 Al 0.25000000000000 0.50000000000000 0.23150417935820 26.982 21 Al 0.17166166637628 0.75000000000000 0.25000000000000 26.982 22 Al 0.67166166637628 0.75000000000000 0.75000000000000 26.982 23 Al 0.82833833362372 0.25000000000000 0.75000000000000 26.982 24 Al 0.32833833362372 0.25000000000000 0.25000000000000 26.982 25 Ba 0.75000000000000 0.50000000000000 0.09288674355697 137.327 26 Ba 0.75000000000000 0.00000000000000 0.40711325644303 137.327 27 Ba 0.25000000000000 0.50000000000000 0.90711325644303 137.327 28 Ba 0.25000000000000 0.00000000000000 0.59288674355697 137.327 29 Ba 0.88376151162952 0.15507375323384 0.08615886668370 137.327 30 Ba 0.88376151162952 0.34492624676616 0.41384113331630 137.327 31 Ba 0.61623848837048 0.65507375323384 0.41384113331630 137.327 32 Ba 0.61623848837048 0.84492624676616 0.08615886668370 137.327 33 Ba 0.11623848837048 0.84492624676616 0.91384113331630 137.327 34 Ba 0.11623848837048 0.65507375323384 0.58615886668370 137.327 35 Ba 0.38376151162952 0.34492624676616 0.58615886668370 137.327 36 Ba 0.38376151162952 0.15507375323384 0.91384113331630 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.396416060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.208520470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.050347299999999 Atomic positions (fractional): 1 N 0.07214869073294 0.14558397119138 0.18392933645627 14.007 > 1 2 N 0.57214869073294 0.14558397119138 0.18392933645627 14.007 > 1 3 N 0.07214869073294 0.14558397119138 0.68392933645627 14.007 > 1 4 N 0.57214869073294 0.14558397119138 0.68392933645627 14.007 > 1 5 N 0.07214869073294 0.35441602880862 0.06607066354373 14.007 > 5 6 N 0.57214869073294 0.35441602880862 0.06607066354373 14.007 > 5 7 N 0.07214869073294 0.35441602880862 0.56607066354373 14.007 > 5 8 N 0.57214869073294 0.35441602880862 0.56607066354373 14.007 > 5 9 N 0.17785130926706 0.64558397119138 0.06607066354373 14.007 > 9 10 N 0.67785130926706 0.64558397119138 0.06607066354373 14.007 > 9 11 N 0.17785130926706 0.64558397119138 0.56607066354373 14.007 > 9 12 N 0.67785130926706 0.64558397119138 0.56607066354373 14.007 > 9 13 N 0.17785130926706 0.85441602880862 0.18392933645627 14.007 > 13 14 N 0.67785130926706 0.85441602880862 0.18392933645627 14.007 > 13 15 N 0.17785130926706 0.85441602880862 0.68392933645627 14.007 > 13 16 N 0.67785130926706 0.85441602880862 0.68392933645627 14.007 > 13 17 N 0.42785130926706 0.85441602880862 0.31607066354373 14.007 > 17 18 N 0.92785130926706 0.85441602880862 0.31607066354373 14.007 > 17 19 N 0.42785130926706 0.85441602880862 0.81607066354373 14.007 > 17 20 N 0.92785130926706 0.85441602880862 0.81607066354373 14.007 > 17 21 N 0.42785130926706 0.64558397119138 0.43392933645627 14.007 > 21 22 N 0.92785130926706 0.64558397119138 0.43392933645627 14.007 > 21 23 N 0.42785130926706 0.64558397119138 0.93392933645627 14.007 > 21 24 N 0.92785130926706 0.64558397119138 0.93392933645627 14.007 > 21 25 N 0.32214869073294 0.35441602880862 0.43392933645627 14.007 > 25 26 N 0.82214869073294 0.35441602880862 0.43392933645627 14.007 > 25 27 N 0.32214869073294 0.35441602880862 0.93392933645627 14.007 > 25 28 N 0.82214869073294 0.35441602880862 0.93392933645627 14.007 > 25 29 N 0.32214869073294 0.14558397119138 0.31607066354373 14.007 > 29 30 N 0.82214869073294 0.14558397119138 0.31607066354373 14.007 > 29 31 N 0.32214869073294 0.14558397119138 0.81607066354373 14.007 > 29 32 N 0.82214869073294 0.14558397119138 0.81607066354373 14.007 > 29 33 N 0.23355064445252 0.09829047338850 0.08609418126767 14.007 > 33 34 N 0.73355064445252 0.09829047338850 0.08609418126767 14.007 > 33 35 N 0.23355064445252 0.09829047338850 0.58609418126767 14.007 > 33 36 N 0.73355064445252 0.09829047338850 0.58609418126767 14.007 > 33 37 N 0.23355064445252 0.40170952661150 0.16390581873233 14.007 > 37 38 N 0.73355064445252 0.40170952661150 0.16390581873233 14.007 > 37 39 N 0.23355064445252 0.40170952661150 0.66390581873233 14.007 > 37 40 N 0.73355064445252 0.40170952661150 0.66390581873233 14.007 > 37 41 N 0.01644935554748 0.59829047338850 0.16390581873233 14.007 > 41 42 N 0.51644935554748 0.59829047338850 0.16390581873233 14.007 > 41 43 N 0.01644935554748 0.59829047338850 0.66390581873233 14.007 > 41 44 N 0.51644935554748 0.59829047338850 0.66390581873233 14.007 > 41 45 N 0.01644935554748 0.90170952661150 0.08609418126767 14.007 > 45 46 N 0.51644935554748 0.90170952661150 0.08609418126767 14.007 > 45 47 N 0.01644935554748 0.90170952661150 0.58609418126767 14.007 > 45 48 N 0.51644935554748 0.90170952661150 0.58609418126767 14.007 > 45 49 N 0.26644935554748 0.59829047338850 0.33609418126767 14.007 > 49 50 N 0.76644935554748 0.59829047338850 0.33609418126767 14.007 > 49 51 N 0.26644935554748 0.59829047338850 0.83609418126767 14.007 > 49 52 N 0.76644935554748 0.59829047338850 0.83609418126767 14.007 > 49 53 N 0.48355064445252 0.40170952661150 0.33609418126767 14.007 > 53 54 N 0.98355064445252 0.40170952661150 0.33609418126767 14.007 > 53 55 N 0.48355064445252 0.40170952661150 0.83609418126767 14.007 > 53 56 N 0.98355064445252 0.40170952661150 0.83609418126767 14.007 > 53 57 N 0.48355064445252 0.09829047338850 0.41390581873233 14.007 > 57 58 N 0.98355064445252 0.09829047338850 0.41390581873233 14.007 > 57 59 N 0.48355064445252 0.09829047338850 0.91390581873233 14.007 > 57 60 N 0.98355064445252 0.09829047338850 0.91390581873233 14.007 > 57 61 N 0.26644935554748 0.90170952661150 0.41390581873233 14.007 > 61 62 N 0.76644935554748 0.90170952661150 0.41390581873233 14.007 > 61 63 N 0.26644935554748 0.90170952661150 0.91390581873233 14.007 > 61 64 N 0.76644935554748 0.90170952661150 0.91390581873233 14.007 > 61 65 Al 0.37500000000000 0.00000000000000 0.36575208967910 26.982 > 65 66 Al 0.87500000000000 0.00000000000000 0.36575208967910 26.982 > 65 67 Al 0.37500000000000 0.00000000000000 0.86575208967910 26.982 > 65 68 Al 0.87500000000000 0.00000000000000 0.86575208967910 26.982 > 65 69 Al 0.37500000000000 0.50000000000000 0.38424791032090 26.982 > 69 70 Al 0.87500000000000 0.50000000000000 0.38424791032090 26.982 > 69 71 Al 0.37500000000000 0.50000000000000 0.88424791032090 26.982 > 69 72 Al 0.87500000000000 0.50000000000000 0.88424791032090 26.982 > 69 73 Al 0.12500000000000 0.00000000000000 0.13424791032090 26.982 > 73 74 Al 0.62500000000000 0.00000000000000 0.13424791032090 26.982 > 73 75 Al 0.12500000000000 0.00000000000000 0.63424791032090 26.982 > 73 76 Al 0.62500000000000 0.00000000000000 0.63424791032090 26.982 > 73 77 Al 0.12500000000000 0.50000000000000 0.11575208967910 26.982 > 77 78 Al 0.62500000000000 0.50000000000000 0.11575208967910 26.982 > 77 79 Al 0.12500000000000 0.50000000000000 0.61575208967910 26.982 > 77 80 Al 0.62500000000000 0.50000000000000 0.61575208967910 26.982 > 77 81 Al 0.08583083318814 0.75000000000000 0.12500000000000 26.982 > 81 82 Al 0.58583083318814 0.75000000000000 0.12500000000000 26.982 > 81 83 Al 0.08583083318814 0.75000000000000 0.62500000000000 26.982 > 81 84 Al 0.58583083318814 0.75000000000000 0.62500000000000 26.982 > 81 85 Al 0.33583083318814 0.75000000000000 0.37500000000000 26.982 > 85 86 Al 0.83583083318814 0.75000000000000 0.37500000000000 26.982 > 85 87 Al 0.33583083318814 0.75000000000000 0.87500000000000 26.982 > 85 88 Al 0.83583083318814 0.75000000000000 0.87500000000000 26.982 > 85 89 Al 0.41416916681186 0.25000000000000 0.37500000000000 26.982 > 89 90 Al 0.91416916681186 0.25000000000000 0.37500000000000 26.982 > 89 91 Al 0.41416916681186 0.25000000000000 0.87500000000000 26.982 > 89 92 Al 0.91416916681186 0.25000000000000 0.87500000000000 26.982 > 89 93 Al 0.16416916681186 0.25000000000000 0.12500000000000 26.982 > 93 94 Al 0.66416916681186 0.25000000000000 0.12500000000000 26.982 > 93 95 Al 0.16416916681186 0.25000000000000 0.62500000000000 26.982 > 93 96 Al 0.66416916681186 0.25000000000000 0.62500000000000 26.982 > 93 97 Ba 0.37500000000000 0.50000000000000 0.04644337177848 137.327 > 97 98 Ba 0.87500000000000 0.50000000000000 0.04644337177848 137.327 > 97 99 Ba 0.37500000000000 0.50000000000000 0.54644337177848 137.327 > 97 100 Ba 0.87500000000000 0.50000000000000 0.54644337177848 137.327 > 97 101 Ba 0.37500000000000 0.00000000000000 0.20355662822152 137.327 > 101 102 Ba 0.87500000000000 0.00000000000000 0.20355662822152 137.327 > 101 103 Ba 0.37500000000000 0.00000000000000 0.70355662822152 137.327 > 101 104 Ba 0.87500000000000 0.00000000000000 0.70355662822152 137.327 > 101 105 Ba 0.12500000000000 0.50000000000000 0.45355662822152 137.327 > 105 106 Ba 0.62500000000000 0.50000000000000 0.45355662822152 137.327 > 105 107 Ba 0.12500000000000 0.50000000000000 0.95355662822152 137.327 > 105 108 Ba 0.62500000000000 0.50000000000000 0.95355662822152 137.327 > 105 109 Ba 0.12500000000000 0.00000000000000 0.29644337177848 137.327 > 109 110 Ba 0.62500000000000 0.00000000000000 0.29644337177848 137.327 > 109 111 Ba 0.12500000000000 0.00000000000000 0.79644337177848 137.327 > 109 112 Ba 0.62500000000000 0.00000000000000 0.79644337177848 137.327 > 109 113 Ba 0.44188075581476 0.15507375323384 0.04307943334185 137.327 > 113 114 Ba 0.94188075581476 0.15507375323384 0.04307943334185 137.327 > 113 115 Ba 0.44188075581476 0.15507375323384 0.54307943334185 137.327 > 113 116 Ba 0.94188075581476 0.15507375323384 0.54307943334185 137.327 > 113 117 Ba 0.44188075581476 0.34492624676616 0.20692056665815 137.327 > 117 118 Ba 0.94188075581476 0.34492624676616 0.20692056665815 137.327 > 117 119 Ba 0.44188075581476 0.34492624676616 0.70692056665815 137.327 > 117 120 Ba 0.94188075581476 0.34492624676616 0.70692056665815 137.327 > 117 121 Ba 0.30811924418524 0.65507375323384 0.20692056665815 137.327 > 121 122 Ba 0.80811924418524 0.65507375323384 0.20692056665815 137.327 > 121 123 Ba 0.30811924418524 0.65507375323384 0.70692056665815 137.327 > 121 124 Ba 0.80811924418524 0.65507375323384 0.70692056665815 137.327 > 121 125 Ba 0.30811924418524 0.84492624676616 0.04307943334185 137.327 > 125 126 Ba 0.80811924418524 0.84492624676616 0.04307943334185 137.327 > 125 127 Ba 0.30811924418524 0.84492624676616 0.54307943334185 137.327 > 125 128 Ba 0.80811924418524 0.84492624676616 0.54307943334185 137.327 > 125 129 Ba 0.05811924418524 0.84492624676616 0.45692056665815 137.327 > 129 130 Ba 0.55811924418524 0.84492624676616 0.45692056665815 137.327 > 129 131 Ba 0.05811924418524 0.84492624676616 0.95692056665815 137.327 > 129 132 Ba 0.55811924418524 0.84492624676616 0.95692056665815 137.327 > 129 133 Ba 0.05811924418524 0.65507375323384 0.29307943334185 137.327 > 133 134 Ba 0.55811924418524 0.65507375323384 0.29307943334185 137.327 > 133 135 Ba 0.05811924418524 0.65507375323384 0.79307943334185 137.327 > 133 136 Ba 0.55811924418524 0.65507375323384 0.79307943334185 137.327 > 133 137 Ba 0.19188075581476 0.34492624676616 0.29307943334185 137.327 > 137 138 Ba 0.69188075581476 0.34492624676616 0.29307943334185 137.327 > 137 139 Ba 0.19188075581476 0.34492624676616 0.79307943334185 137.327 > 137 140 Ba 0.69188075581476 0.34492624676616 0.79307943334185 137.327 > 137 141 Ba 0.19188075581476 0.15507375323384 0.45692056665815 137.327 > 141 142 Ba 0.69188075581476 0.15507375323384 0.45692056665815 137.327 > 141 143 Ba 0.19188075581476 0.15507375323384 0.95692056665815 137.327 > 141 144 Ba 0.69188075581476 0.15507375323384 0.95692056665815 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.6495483 0.0000000 0.0000000 0.0000000 6.8162803 0.0000000 0.0000000 0.0000000 7.0500116 -------------------------- Born effective charges -------------------------- 1 N -2.8616882 0.3048646 0.3811334 0.2362809 -3.5805427 0.0031918 0.3358857 0.0059015 -3.0254006 2 N -2.8616882 -0.3048646 -0.3811334 -0.2362809 -3.5805427 0.0031918 -0.3358857 0.0059015 -3.0254006 3 N -2.8616882 -0.3048646 0.3811334 -0.2362809 -3.5805427 -0.0031918 0.3358857 -0.0059015 -3.0254006 4 N -2.8616882 0.3048646 -0.3811334 0.2362809 -3.5805427 -0.0031918 -0.3358857 -0.0059015 -3.0254006 5 N -2.8616882 0.3048646 0.3811334 0.2362809 -3.5805427 0.0031918 0.3358857 0.0059015 -3.0254006 6 N -2.8616882 -0.3048646 -0.3811334 -0.2362809 -3.5805427 0.0031918 -0.3358857 0.0059015 -3.0254006 7 N -2.8616882 -0.3048646 0.3811334 -0.2362809 -3.5805427 -0.0031918 0.3358857 -0.0059015 -3.0254006 8 N -2.8616882 0.3048646 -0.3811334 0.2362809 -3.5805427 -0.0031918 -0.3358857 -0.0059015 -3.0254006 9 N -3.0398219 0.1785956 0.5325278 0.0919700 -3.1597372 0.0409745 0.3722672 0.0609772 -2.9948441 10 N -3.0398219 -0.1785956 -0.5325278 -0.0919700 -3.1597372 0.0409745 -0.3722672 0.0609772 -2.9948441 11 N -3.0398219 -0.1785956 0.5325278 -0.0919700 -3.1597372 -0.0409745 0.3722672 -0.0609772 -2.9948441 12 N -3.0398219 0.1785956 -0.5325278 0.0919700 -3.1597372 -0.0409745 -0.3722672 -0.0609772 -2.9948441 13 N -3.0398219 -0.1785956 -0.5325278 -0.0919700 -3.1597372 0.0409745 -0.3722672 0.0609772 -2.9948441 14 N -3.0398219 -0.1785956 0.5325278 -0.0919700 -3.1597372 -0.0409745 0.3722672 -0.0609772 -2.9948441 15 N -3.0398219 0.1785956 -0.5325278 0.0919700 -3.1597372 -0.0409745 -0.3722672 -0.0609772 -2.9948441 16 N -3.0398219 0.1785956 0.5325278 0.0919700 -3.1597372 0.0409745 0.3722672 0.0609772 -2.9948441 17 Al 1.8166072 0.1362727 0.0000000 0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 18 Al 1.8166072 -0.1362727 0.0000000 -0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 19 Al 1.8166072 0.1362727 0.0000000 0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 20 Al 1.8166072 -0.1362727 0.0000000 -0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 21 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 -0.0767855 0.0000000 -0.0386192 1.8066344 22 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 0.0767855 0.0000000 0.0386192 1.8066344 23 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 -0.0767855 0.0000000 -0.0386192 1.8066344 24 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 0.0767855 0.0000000 0.0386192 1.8066344 25 Ba 3.0234182 -0.0018381 0.0000000 -0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 26 Ba 3.0234182 0.0018381 0.0000000 0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 27 Ba 3.0234182 -0.0018381 0.0000000 -0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 28 Ba 3.0234182 0.0018381 0.0000000 0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 29 Ba 2.6463294 0.3466696 0.2450287 0.3876662 2.6613513 -0.0365012 0.1680464 -0.1209767 2.6820397 30 Ba 2.6463294 -0.3466696 -0.2450287 -0.3876662 2.6613513 -0.0365012 -0.1680464 -0.1209767 2.6820397 31 Ba 2.6463294 -0.3466696 0.2450287 -0.3876662 2.6613513 0.0365012 0.1680464 0.1209767 2.6820397 32 Ba 2.6463294 0.3466696 -0.2450287 0.3876662 2.6613513 0.0365012 -0.1680464 0.1209767 2.6820397 33 Ba 2.6463294 0.3466696 0.2450287 0.3876662 2.6613513 -0.0365012 0.1680464 -0.1209767 2.6820397 34 Ba 2.6463294 -0.3466696 -0.2450287 -0.3876662 2.6613513 -0.0365012 -0.1680464 -0.1209767 2.6820397 35 Ba 2.6463294 -0.3466696 0.2450287 -0.3876662 2.6613513 0.0365012 0.1680464 0.1209767 2.6820397 36 Ba 2.6463294 0.3466696 -0.2450287 0.3876662 2.6613513 0.0365012 -0.1680464 0.1209767 2.6820397 ---------------------------------------------------------------------------- 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[ 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:00:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:00:19]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.198208030000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.208520470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025173649999999 Atomic positions (fractional): 1 N 0.14429738146587 0.14558397119138 0.36785867291253 14.007 2 N 0.14429738146587 0.35441602880862 0.13214132708747 14.007 3 N 0.35570261853413 0.64558397119138 0.13214132708747 14.007 4 N 0.35570261853413 0.85441602880862 0.36785867291253 14.007 5 N 0.85570261853413 0.85441602880862 0.63214132708747 14.007 6 N 0.85570261853413 0.64558397119138 0.86785867291253 14.007 7 N 0.64429738146587 0.35441602880862 0.86785867291253 14.007 8 N 0.64429738146587 0.14558397119138 0.63214132708747 14.007 9 N 0.46710128890504 0.09829047338850 0.17218836253535 14.007 10 N 0.46710128890504 0.40170952661150 0.32781163746465 14.007 11 N 0.03289871109495 0.59829047338850 0.32781163746465 14.007 12 N 0.03289871109495 0.90170952661150 0.17218836253535 14.007 13 N 0.53289871109496 0.59829047338850 0.67218836253535 14.007 14 N 0.96710128890504 0.40170952661150 0.67218836253535 14.007 15 N 0.96710128890504 0.09829047338850 0.82781163746465 14.007 16 N 0.53289871109496 0.90170952661150 0.82781163746465 14.007 17 Al 0.75000000000000 0.00000000000000 0.73150417935820 26.982 18 Al 0.75000000000000 0.50000000000000 0.76849582064180 26.982 19 Al 0.25000000000000 0.00000000000000 0.26849582064180 26.982 20 Al 0.25000000000000 0.50000000000000 0.23150417935820 26.982 21 Al 0.17166166637628 0.75000000000000 0.25000000000000 26.982 22 Al 0.67166166637628 0.75000000000000 0.75000000000000 26.982 23 Al 0.82833833362372 0.25000000000000 0.75000000000000 26.982 24 Al 0.32833833362372 0.25000000000000 0.25000000000000 26.982 25 Ba 0.75000000000000 0.50000000000000 0.09288674355697 137.327 26 Ba 0.75000000000000 0.00000000000000 0.40711325644303 137.327 27 Ba 0.25000000000000 0.50000000000000 0.90711325644303 137.327 28 Ba 0.25000000000000 0.00000000000000 0.59288674355697 137.327 29 Ba 0.88376151162952 0.15507375323384 0.08615886668370 137.327 30 Ba 0.88376151162952 0.34492624676616 0.41384113331630 137.327 31 Ba 0.61623848837048 0.65507375323384 0.41384113331630 137.327 32 Ba 0.61623848837048 0.84492624676616 0.08615886668370 137.327 33 Ba 0.11623848837048 0.84492624676616 0.91384113331630 137.327 34 Ba 0.11623848837048 0.65507375323384 0.58615886668370 137.327 35 Ba 0.38376151162952 0.34492624676616 0.58615886668370 137.327 36 Ba 0.38376151162952 0.15507375323384 0.91384113331630 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.396416060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.208520470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.050347299999999 Atomic positions (fractional): 1 N 0.07214869073294 0.14558397119138 0.18392933645627 14.007 > 1 2 N 0.57214869073294 0.14558397119138 0.18392933645627 14.007 > 1 3 N 0.07214869073294 0.14558397119138 0.68392933645627 14.007 > 1 4 N 0.57214869073294 0.14558397119138 0.68392933645627 14.007 > 1 5 N 0.07214869073294 0.35441602880862 0.06607066354373 14.007 > 5 6 N 0.57214869073294 0.35441602880862 0.06607066354373 14.007 > 5 7 N 0.07214869073294 0.35441602880862 0.56607066354373 14.007 > 5 8 N 0.57214869073294 0.35441602880862 0.56607066354373 14.007 > 5 9 N 0.17785130926706 0.64558397119138 0.06607066354373 14.007 > 9 10 N 0.67785130926706 0.64558397119138 0.06607066354373 14.007 > 9 11 N 0.17785130926706 0.64558397119138 0.56607066354373 14.007 > 9 12 N 0.67785130926706 0.64558397119138 0.56607066354373 14.007 > 9 13 N 0.17785130926706 0.85441602880862 0.18392933645627 14.007 > 13 14 N 0.67785130926706 0.85441602880862 0.18392933645627 14.007 > 13 15 N 0.17785130926706 0.85441602880862 0.68392933645627 14.007 > 13 16 N 0.67785130926706 0.85441602880862 0.68392933645627 14.007 > 13 17 N 0.42785130926706 0.85441602880862 0.31607066354373 14.007 > 17 18 N 0.92785130926706 0.85441602880862 0.31607066354373 14.007 > 17 19 N 0.42785130926706 0.85441602880862 0.81607066354373 14.007 > 17 20 N 0.92785130926706 0.85441602880862 0.81607066354373 14.007 > 17 21 N 0.42785130926706 0.64558397119138 0.43392933645627 14.007 > 21 22 N 0.92785130926706 0.64558397119138 0.43392933645627 14.007 > 21 23 N 0.42785130926706 0.64558397119138 0.93392933645627 14.007 > 21 24 N 0.92785130926706 0.64558397119138 0.93392933645627 14.007 > 21 25 N 0.32214869073294 0.35441602880862 0.43392933645627 14.007 > 25 26 N 0.82214869073294 0.35441602880862 0.43392933645627 14.007 > 25 27 N 0.32214869073294 0.35441602880862 0.93392933645627 14.007 > 25 28 N 0.82214869073294 0.35441602880862 0.93392933645627 14.007 > 25 29 N 0.32214869073294 0.14558397119138 0.31607066354373 14.007 > 29 30 N 0.82214869073294 0.14558397119138 0.31607066354373 14.007 > 29 31 N 0.32214869073294 0.14558397119138 0.81607066354373 14.007 > 29 32 N 0.82214869073294 0.14558397119138 0.81607066354373 14.007 > 29 33 N 0.23355064445252 0.09829047338850 0.08609418126767 14.007 > 33 34 N 0.73355064445252 0.09829047338850 0.08609418126767 14.007 > 33 35 N 0.23355064445252 0.09829047338850 0.58609418126767 14.007 > 33 36 N 0.73355064445252 0.09829047338850 0.58609418126767 14.007 > 33 37 N 0.23355064445252 0.40170952661150 0.16390581873233 14.007 > 37 38 N 0.73355064445252 0.40170952661150 0.16390581873233 14.007 > 37 39 N 0.23355064445252 0.40170952661150 0.66390581873233 14.007 > 37 40 N 0.73355064445252 0.40170952661150 0.66390581873233 14.007 > 37 41 N 0.01644935554748 0.59829047338850 0.16390581873233 14.007 > 41 42 N 0.51644935554748 0.59829047338850 0.16390581873233 14.007 > 41 43 N 0.01644935554748 0.59829047338850 0.66390581873233 14.007 > 41 44 N 0.51644935554748 0.59829047338850 0.66390581873233 14.007 > 41 45 N 0.01644935554748 0.90170952661150 0.08609418126767 14.007 > 45 46 N 0.51644935554748 0.90170952661150 0.08609418126767 14.007 > 45 47 N 0.01644935554748 0.90170952661150 0.58609418126767 14.007 > 45 48 N 0.51644935554748 0.90170952661150 0.58609418126767 14.007 > 45 49 N 0.26644935554748 0.59829047338850 0.33609418126767 14.007 > 49 50 N 0.76644935554748 0.59829047338850 0.33609418126767 14.007 > 49 51 N 0.26644935554748 0.59829047338850 0.83609418126767 14.007 > 49 52 N 0.76644935554748 0.59829047338850 0.83609418126767 14.007 > 49 53 N 0.48355064445252 0.40170952661150 0.33609418126767 14.007 > 53 54 N 0.98355064445252 0.40170952661150 0.33609418126767 14.007 > 53 55 N 0.48355064445252 0.40170952661150 0.83609418126767 14.007 > 53 56 N 0.98355064445252 0.40170952661150 0.83609418126767 14.007 > 53 57 N 0.48355064445252 0.09829047338850 0.41390581873233 14.007 > 57 58 N 0.98355064445252 0.09829047338850 0.41390581873233 14.007 > 57 59 N 0.48355064445252 0.09829047338850 0.91390581873233 14.007 > 57 60 N 0.98355064445252 0.09829047338850 0.91390581873233 14.007 > 57 61 N 0.26644935554748 0.90170952661150 0.41390581873233 14.007 > 61 62 N 0.76644935554748 0.90170952661150 0.41390581873233 14.007 > 61 63 N 0.26644935554748 0.90170952661150 0.91390581873233 14.007 > 61 64 N 0.76644935554748 0.90170952661150 0.91390581873233 14.007 > 61 65 Al 0.37500000000000 0.00000000000000 0.36575208967910 26.982 > 65 66 Al 0.87500000000000 0.00000000000000 0.36575208967910 26.982 > 65 67 Al 0.37500000000000 0.00000000000000 0.86575208967910 26.982 > 65 68 Al 0.87500000000000 0.00000000000000 0.86575208967910 26.982 > 65 69 Al 0.37500000000000 0.50000000000000 0.38424791032090 26.982 > 69 70 Al 0.87500000000000 0.50000000000000 0.38424791032090 26.982 > 69 71 Al 0.37500000000000 0.50000000000000 0.88424791032090 26.982 > 69 72 Al 0.87500000000000 0.50000000000000 0.88424791032090 26.982 > 69 73 Al 0.12500000000000 0.00000000000000 0.13424791032090 26.982 > 73 74 Al 0.62500000000000 0.00000000000000 0.13424791032090 26.982 > 73 75 Al 0.12500000000000 0.00000000000000 0.63424791032090 26.982 > 73 76 Al 0.62500000000000 0.00000000000000 0.63424791032090 26.982 > 73 77 Al 0.12500000000000 0.50000000000000 0.11575208967910 26.982 > 77 78 Al 0.62500000000000 0.50000000000000 0.11575208967910 26.982 > 77 79 Al 0.12500000000000 0.50000000000000 0.61575208967910 26.982 > 77 80 Al 0.62500000000000 0.50000000000000 0.61575208967910 26.982 > 77 81 Al 0.08583083318814 0.75000000000000 0.12500000000000 26.982 > 81 82 Al 0.58583083318814 0.75000000000000 0.12500000000000 26.982 > 81 83 Al 0.08583083318814 0.75000000000000 0.62500000000000 26.982 > 81 84 Al 0.58583083318814 0.75000000000000 0.62500000000000 26.982 > 81 85 Al 0.33583083318814 0.75000000000000 0.37500000000000 26.982 > 85 86 Al 0.83583083318814 0.75000000000000 0.37500000000000 26.982 > 85 87 Al 0.33583083318814 0.75000000000000 0.87500000000000 26.982 > 85 88 Al 0.83583083318814 0.75000000000000 0.87500000000000 26.982 > 85 89 Al 0.41416916681186 0.25000000000000 0.37500000000000 26.982 > 89 90 Al 0.91416916681186 0.25000000000000 0.37500000000000 26.982 > 89 91 Al 0.41416916681186 0.25000000000000 0.87500000000000 26.982 > 89 92 Al 0.91416916681186 0.25000000000000 0.87500000000000 26.982 > 89 93 Al 0.16416916681186 0.25000000000000 0.12500000000000 26.982 > 93 94 Al 0.66416916681186 0.25000000000000 0.12500000000000 26.982 > 93 95 Al 0.16416916681186 0.25000000000000 0.62500000000000 26.982 > 93 96 Al 0.66416916681186 0.25000000000000 0.62500000000000 26.982 > 93 97 Ba 0.37500000000000 0.50000000000000 0.04644337177848 137.327 > 97 98 Ba 0.87500000000000 0.50000000000000 0.04644337177848 137.327 > 97 99 Ba 0.37500000000000 0.50000000000000 0.54644337177848 137.327 > 97 100 Ba 0.87500000000000 0.50000000000000 0.54644337177848 137.327 > 97 101 Ba 0.37500000000000 0.00000000000000 0.20355662822152 137.327 > 101 102 Ba 0.87500000000000 0.00000000000000 0.20355662822152 137.327 > 101 103 Ba 0.37500000000000 0.00000000000000 0.70355662822152 137.327 > 101 104 Ba 0.87500000000000 0.00000000000000 0.70355662822152 137.327 > 101 105 Ba 0.12500000000000 0.50000000000000 0.45355662822152 137.327 > 105 106 Ba 0.62500000000000 0.50000000000000 0.45355662822152 137.327 > 105 107 Ba 0.12500000000000 0.50000000000000 0.95355662822152 137.327 > 105 108 Ba 0.62500000000000 0.50000000000000 0.95355662822152 137.327 > 105 109 Ba 0.12500000000000 0.00000000000000 0.29644337177848 137.327 > 109 110 Ba 0.62500000000000 0.00000000000000 0.29644337177848 137.327 > 109 111 Ba 0.12500000000000 0.00000000000000 0.79644337177848 137.327 > 109 112 Ba 0.62500000000000 0.00000000000000 0.79644337177848 137.327 > 109 113 Ba 0.44188075581476 0.15507375323384 0.04307943334185 137.327 > 113 114 Ba 0.94188075581476 0.15507375323384 0.04307943334185 137.327 > 113 115 Ba 0.44188075581476 0.15507375323384 0.54307943334185 137.327 > 113 116 Ba 0.94188075581476 0.15507375323384 0.54307943334185 137.327 > 113 117 Ba 0.44188075581476 0.34492624676616 0.20692056665815 137.327 > 117 118 Ba 0.94188075581476 0.34492624676616 0.20692056665815 137.327 > 117 119 Ba 0.44188075581476 0.34492624676616 0.70692056665815 137.327 > 117 120 Ba 0.94188075581476 0.34492624676616 0.70692056665815 137.327 > 117 121 Ba 0.30811924418524 0.65507375323384 0.20692056665815 137.327 > 121 122 Ba 0.80811924418524 0.65507375323384 0.20692056665815 137.327 > 121 123 Ba 0.30811924418524 0.65507375323384 0.70692056665815 137.327 > 121 124 Ba 0.80811924418524 0.65507375323384 0.70692056665815 137.327 > 121 125 Ba 0.30811924418524 0.84492624676616 0.04307943334185 137.327 > 125 126 Ba 0.80811924418524 0.84492624676616 0.04307943334185 137.327 > 125 127 Ba 0.30811924418524 0.84492624676616 0.54307943334185 137.327 > 125 128 Ba 0.80811924418524 0.84492624676616 0.54307943334185 137.327 > 125 129 Ba 0.05811924418524 0.84492624676616 0.45692056665815 137.327 > 129 130 Ba 0.55811924418524 0.84492624676616 0.45692056665815 137.327 > 129 131 Ba 0.05811924418524 0.84492624676616 0.95692056665815 137.327 > 129 132 Ba 0.55811924418524 0.84492624676616 0.95692056665815 137.327 > 129 133 Ba 0.05811924418524 0.65507375323384 0.29307943334185 137.327 > 133 134 Ba 0.55811924418524 0.65507375323384 0.29307943334185 137.327 > 133 135 Ba 0.05811924418524 0.65507375323384 0.79307943334185 137.327 > 133 136 Ba 0.55811924418524 0.65507375323384 0.79307943334185 137.327 > 133 137 Ba 0.19188075581476 0.34492624676616 0.29307943334185 137.327 > 137 138 Ba 0.69188075581476 0.34492624676616 0.29307943334185 137.327 > 137 139 Ba 0.19188075581476 0.34492624676616 0.79307943334185 137.327 > 137 140 Ba 0.69188075581476 0.34492624676616 0.79307943334185 137.327 > 137 141 Ba 0.19188075581476 0.15507375323384 0.45692056665815 137.327 > 141 142 Ba 0.69188075581476 0.15507375323384 0.45692056665815 137.327 > 141 143 Ba 0.19188075581476 0.15507375323384 0.95692056665815 137.327 > 141 144 Ba 0.69188075581476 0.15507375323384 0.95692056665815 137.327 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.6495483 0.0000000 0.0000000 0.0000000 6.8162803 0.0000000 0.0000000 0.0000000 7.0500116 -------------------------- Born effective charges -------------------------- 1 N -2.8616882 0.3048646 0.3811334 0.2362809 -3.5805427 0.0031918 0.3358857 0.0059015 -3.0254006 2 N -2.8616882 -0.3048646 -0.3811334 -0.2362809 -3.5805427 0.0031918 -0.3358857 0.0059015 -3.0254006 3 N -2.8616882 -0.3048646 0.3811334 -0.2362809 -3.5805427 -0.0031918 0.3358857 -0.0059015 -3.0254006 4 N -2.8616882 0.3048646 -0.3811334 0.2362809 -3.5805427 -0.0031918 -0.3358857 -0.0059015 -3.0254006 5 N -2.8616882 0.3048646 0.3811334 0.2362809 -3.5805427 0.0031918 0.3358857 0.0059015 -3.0254006 6 N -2.8616882 -0.3048646 -0.3811334 -0.2362809 -3.5805427 0.0031918 -0.3358857 0.0059015 -3.0254006 7 N -2.8616882 -0.3048646 0.3811334 -0.2362809 -3.5805427 -0.0031918 0.3358857 -0.0059015 -3.0254006 8 N -2.8616882 0.3048646 -0.3811334 0.2362809 -3.5805427 -0.0031918 -0.3358857 -0.0059015 -3.0254006 9 N -3.0398219 0.1785956 0.5325278 0.0919700 -3.1597372 0.0409745 0.3722672 0.0609772 -2.9948441 10 N -3.0398219 -0.1785956 -0.5325278 -0.0919700 -3.1597372 0.0409745 -0.3722672 0.0609772 -2.9948441 11 N -3.0398219 -0.1785956 0.5325278 -0.0919700 -3.1597372 -0.0409745 0.3722672 -0.0609772 -2.9948441 12 N -3.0398219 0.1785956 -0.5325278 0.0919700 -3.1597372 -0.0409745 -0.3722672 -0.0609772 -2.9948441 13 N -3.0398219 -0.1785956 -0.5325278 -0.0919700 -3.1597372 0.0409745 -0.3722672 0.0609772 -2.9948441 14 N -3.0398219 -0.1785956 0.5325278 -0.0919700 -3.1597372 -0.0409745 0.3722672 -0.0609772 -2.9948441 15 N -3.0398219 0.1785956 -0.5325278 0.0919700 -3.1597372 -0.0409745 -0.3722672 -0.0609772 -2.9948441 16 N -3.0398219 0.1785956 0.5325278 0.0919700 -3.1597372 0.0409745 0.3722672 0.0609772 -2.9948441 17 Al 1.8166072 0.1362727 0.0000000 0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 18 Al 1.8166072 -0.1362727 0.0000000 -0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 19 Al 1.8166072 0.1362727 0.0000000 0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 20 Al 1.8166072 -0.1362727 0.0000000 -0.1767938 2.7784593 0.0000000 0.0000000 0.0000000 1.7362514 21 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 -0.0767855 0.0000000 -0.0386192 1.8066344 22 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 0.0767855 0.0000000 0.0386192 1.8066344 23 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 -0.0767855 0.0000000 -0.0386192 1.8066344 24 Al 1.6703361 0.0000000 0.0000000 0.0000000 2.8768915 0.0767855 0.0000000 0.0386192 1.8066344 25 Ba 3.0234182 -0.0018381 0.0000000 -0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 26 Ba 3.0234182 0.0018381 0.0000000 0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 27 Ba 3.0234182 -0.0018381 0.0000000 -0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 28 Ba 3.0234182 0.0018381 0.0000000 0.0931425 2.5025063 0.0000000 0.0000000 0.0000000 3.1335241 29 Ba 2.6463294 0.3466696 0.2450287 0.3876662 2.6613513 -0.0365012 0.1680464 -0.1209767 2.6820397 30 Ba 2.6463294 -0.3466696 -0.2450287 -0.3876662 2.6613513 -0.0365012 -0.1680464 -0.1209767 2.6820397 31 Ba 2.6463294 -0.3466696 0.2450287 -0.3876662 2.6613513 0.0365012 0.1680464 0.1209767 2.6820397 32 Ba 2.6463294 0.3466696 -0.2450287 0.3876662 2.6613513 0.0365012 -0.1680464 0.1209767 2.6820397 33 Ba 2.6463294 0.3466696 0.2450287 0.3876662 2.6613513 -0.0365012 0.1680464 -0.1209767 2.6820397 34 Ba 2.6463294 -0.3466696 -0.2450287 -0.3876662 2.6613513 -0.0365012 -0.1680464 -0.1209767 2.6820397 35 Ba 2.6463294 -0.3466696 0.2450287 -0.3876662 2.6613513 0.0365012 0.1680464 0.1209767 2.6820397 36 Ba 2.6463294 0.3466696 -0.2450287 0.3876662 2.6613513 0.0365012 -0.1680464 0.1209767 2.6820397 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 8 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 297, Lambda: 0.13 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: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-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 0.898 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.949 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 8.023 ( 0.000 0.000 0.000) 0.000 8.106 ( 0.000 0.000 0.000) 0.000 8.150 ( 0.000 0.000 0.000) 0.000 8.366 ( 0.000 0.000 0.000) 0.000 8.385 ( 0.000 0.000 0.000) 0.000 8.500 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 9.606 ( 0.000 0.000 0.000) 0.000 9.629 ( 0.000 0.000 0.000) 0.000 9.630 ( 0.000 0.000 0.000) 0.000 9.819 ( 0.000 0.000 0.000) 0.000 10.086 ( 0.000 0.000 0.000) 0.000 10.331 ( 0.000 0.000 0.000) 0.000 10.408 ( 0.000 0.000 0.000) 0.000 10.429 ( 0.000 0.000 0.000) 0.000 10.871 ( 0.000 0.000 0.000) 0.000 10.896 ( 0.000 0.000 0.000) 0.000 11.132 ( 0.000 0.000 0.000) 0.000 11.552 ( 0.000 0.000 0.000) 0.000 11.579 ( 0.000 0.000 0.000) 0.000 11.948 ( 0.000 0.000 0.000) 0.000 12.069 ( 0.000 0.000 0.000) 0.000 12.106 ( 0.000 0.000 0.000) 0.000 12.267 ( 0.000 0.000 0.000) 0.000 14.385 ( 0.000 0.000 0.000) 0.000 14.443 ( 0.000 0.000 0.000) 0.000 14.598 ( 0.000 0.000 0.000) 0.000 14.684 ( 0.000 0.000 0.000) 0.000 14.702 ( 0.000 0.000 0.000) 0.000 14.742 ( 0.000 0.000 0.000) 0.000 14.806 ( 0.000 0.000 0.000) 0.000 15.033 ( 0.000 0.000 0.000) 0.000 15.348 ( 0.000 0.000 0.000) 0.000 15.611 ( 0.000 0.000 0.000) 0.000 15.700 ( 0.000 0.000 0.000) 0.000 15.816 ( 0.000 0.000 0.000) 0.000 16.272 ( 0.000 0.000 0.000) 0.000 16.554 ( 0.000 0.000 0.000) 0.000 16.689 ( 0.000 0.000 0.000) 0.000 16.766 ( 0.000 0.000 0.000) 0.000 16.776 ( 0.000 0.000 0.000) 0.000 16.842 ( 0.000 0.000 0.000) 0.000 16.955 ( 0.000 0.000 0.000) 0.000 17.310 ( 0.000 0.000 0.000) 0.000 17.840 ( 0.000 0.000 0.000) 0.000 17.888 ( 0.000 0.000 0.000) 0.000 18.006 ( 0.000 0.000 0.000) 0.000 18.044 ( 0.000 0.000 0.000) 0.000 18.091 ( 0.000 0.000 0.000) 0.000 18.796 ( 0.000 0.000 0.000) 0.000 19.188 ( 0.000 0.000 0.000) 0.000 19.199 ( 0.000 0.000 0.000) 0.000 19.206 ( 0.000 0.000 0.000) 0.000 19.285 ( 0.000 0.000 0.000) 0.000 19.472 ( 0.000 0.000 0.000) 0.000 19.474 ( 0.000 0.000 0.000) 0.000 20.147 ( 0.000 0.000 0.000) 0.000 20.247 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 19.261 0.000 0.000) 19.261 0.497 ( 24.411 0.000 0.000) 24.411 0.935 ( 3.481 0.000 0.000) 3.481 1.018 ( 49.076 0.000 0.000) 49.076 1.075 ( 14.448 0.000 0.000) 14.448 1.380 ( -0.740 0.000 0.000) 0.740 1.580 ( 3.553 0.000 0.000) 3.553 1.583 ( -1.053 0.000 0.000) 1.053 1.685 ( 1.310 0.000 0.000) 1.310 1.873 ( 5.821 0.000 0.000) 5.821 2.057 ( -6.377 0.000 0.000) 6.377 2.100 ( -2.447 0.000 0.000) 2.447 2.199 ( 4.056 0.000 0.000) 4.056 2.248 ( -5.309 0.000 0.000) 5.309 2.402 ( 6.917 0.000 0.000) 6.917 2.404 ( 1.714 0.000 0.000) 1.714 2.465 ( 4.346 0.000 0.000) 4.346 2.617 ( 1.173 0.000 0.000) 1.173 2.769 ( 0.321 0.000 0.000) 0.321 2.821 ( 1.211 0.000 0.000) 1.211 2.903 ( -9.156 0.000 0.000) 9.156 2.962 ( 0.301 0.000 0.000) 0.301 2.967 ( 2.040 0.000 0.000) 2.040 3.036 ( 2.890 0.000 0.000) 2.890 3.147 ( -7.381 0.000 0.000) 7.381 3.326 ( 1.091 0.000 0.000) 1.091 3.450 ( 0.488 0.000 0.000) 0.488 3.461 ( 1.698 0.000 0.000) 1.698 3.549 ( -3.595 0.000 0.000) 3.595 3.604 ( 2.572 0.000 0.000) 2.572 3.612 ( -8.493 0.000 0.000) 8.493 3.689 ( 1.378 0.000 0.000) 1.378 3.842 ( -2.907 0.000 0.000) 2.907 3.915 ( 10.889 0.000 0.000) 10.889 3.928 ( -6.676 0.000 0.000) 6.676 4.095 ( -2.535 0.000 0.000) 2.535 4.207 ( 4.306 0.000 0.000) 4.306 4.253 ( -5.386 0.000 0.000) 5.386 5.242 ( 2.635 0.000 0.000) 2.635 5.363 ( -4.107 0.000 0.000) 4.107 5.392 ( 3.661 0.000 0.000) 3.661 5.402 ( 3.368 0.000 0.000) 3.368 5.519 ( -7.740 0.000 0.000) 7.740 5.562 ( 0.301 0.000 0.000) 0.301 5.863 ( -4.508 0.000 0.000) 4.508 6.043 ( 3.547 0.000 0.000) 3.547 6.619 ( -4.128 0.000 0.000) 4.128 6.993 ( 0.867 0.000 0.000) 0.867 7.215 ( -8.972 0.000 0.000) 8.972 7.435 ( -3.125 0.000 0.000) 3.125 8.027 ( 0.514 0.000 0.000) 0.514 8.124 ( 1.048 0.000 0.000) 1.048 8.161 ( 0.945 0.000 0.000) 0.945 8.321 ( -5.079 0.000 0.000) 5.079 8.431 ( -6.782 0.000 0.000) 6.782 8.466 ( 7.621 0.000 0.000) 7.621 8.472 ( -9.669 0.000 0.000) 9.669 9.633 ( 0.335 0.000 0.000) 0.335 9.642 ( 1.162 0.000 0.000) 1.162 9.747 ( 0.951 0.000 0.000) 0.951 9.791 ( -2.376 0.000 0.000) 2.376 10.110 ( 2.159 0.000 0.000) 2.159 10.333 ( -0.062 0.000 0.000) 0.062 10.395 ( -4.165 0.000 0.000) 4.165 10.456 ( -0.424 0.000 0.000) 0.424 10.618 ( -17.713 0.000 0.000) 17.713 10.873 ( -1.766 0.000 0.000) 1.766 11.242 ( 5.663 0.000 0.000) 5.663 11.511 ( -6.017 0.000 0.000) 6.017 11.586 ( -3.623 0.000 0.000) 3.623 12.013 ( 5.285 0.000 0.000) 5.285 12.085 ( 1.480 0.000 0.000) 1.480 12.149 ( 3.918 0.000 0.000) 3.918 12.303 ( 3.053 0.000 0.000) 3.053 14.449 ( 0.688 0.000 0.000) 0.688 14.478 ( 8.637 0.000 0.000) 8.637 14.573 ( -1.297 0.000 0.000) 1.297 14.684 ( -1.484 0.000 0.000) 1.484 14.754 ( 5.529 0.000 0.000) 5.529 14.796 ( -0.995 0.000 0.000) 0.995 14.933 ( 3.767 0.000 0.000) 3.767 15.086 ( 4.873 0.000 0.000) 4.873 15.343 ( -0.273 0.000 0.000) 0.273 15.594 ( -1.610 0.000 0.000) 1.610 15.702 ( 0.409 0.000 0.000) 0.409 15.808 ( -0.789 0.000 0.000) 0.789 16.254 ( -1.492 0.000 0.000) 1.492 16.534 ( -1.676 0.000 0.000) 1.676 16.772 ( -3.555 0.000 0.000) 3.555 16.821 ( 10.279 0.000 0.000) 10.279 16.910 ( -0.604 0.000 0.000) 0.604 16.916 ( 8.738 0.000 0.000) 8.738 17.282 ( -2.406 0.000 0.000) 2.406 17.772 ( -10.150 0.000 0.000) 10.150 17.805 ( -3.282 0.000 0.000) 3.282 18.023 ( 3.066 0.000 0.000) 3.066 18.031 ( -7.233 0.000 0.000) 7.233 18.046 ( 3.841 0.000 0.000) 3.841 18.604 ( -16.111 0.000 0.000) 16.111 19.111 ( -4.032 0.000 0.000) 4.032 19.129 ( -5.189 0.000 0.000) 5.189 19.186 ( -1.698 0.000 0.000) 1.698 19.263 ( -0.646 0.000 0.000) 0.646 19.274 ( 3.245 0.000 0.000) 3.245 19.520 ( 2.842 0.000 0.000) 2.842 19.578 ( 8.342 0.000 0.000) 8.342 20.151 ( -6.670 0.000 0.000) 6.670 20.239 ( -0.813 0.000 0.000) 0.813 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 14.751 0.000 0.000) 14.751 0.966 ( 18.813 0.000 0.000) 18.813 1.037 ( 9.216 0.000 0.000) 9.216 1.367 ( 12.878 0.000 0.000) 12.878 1.372 ( 0.352 0.000 0.000) 0.352 1.561 ( -1.245 0.000 0.000) 1.245 1.705 ( 0.656 0.000 0.000) 0.656 1.709 ( 7.956 0.000 0.000) 7.956 1.920 ( 17.036 0.000 0.000) 17.036 1.964 ( 18.700 0.000 0.000) 18.700 1.966 ( -1.085 0.000 0.000) 1.085 2.090 ( 5.425 0.000 0.000) 5.425 2.173 ( -0.495 0.000 0.000) 0.495 2.313 ( 6.879 0.000 0.000) 6.879 2.390 ( -0.798 0.000 0.000) 0.798 2.562 ( 4.655 0.000 0.000) 4.655 2.593 ( 9.988 0.000 0.000) 9.988 2.626 ( -1.634 0.000 0.000) 1.634 2.751 ( -4.152 0.000 0.000) 4.152 2.772 ( -3.892 0.000 0.000) 3.892 2.789 ( -3.792 0.000 0.000) 3.792 2.887 ( -3.023 0.000 0.000) 3.023 2.988 ( 1.607 0.000 0.000) 1.607 3.097 ( 2.574 0.000 0.000) 2.574 3.120 ( 2.131 0.000 0.000) 2.131 3.350 ( 0.291 0.000 0.000) 0.291 3.386 ( -6.715 0.000 0.000) 6.715 3.447 ( -0.376 0.000 0.000) 0.376 3.455 ( -6.325 0.000 0.000) 6.325 3.459 ( -4.908 0.000 0.000) 4.908 3.699 ( 2.108 0.000 0.000) 2.108 3.740 ( 3.732 0.000 0.000) 3.732 3.747 ( -9.234 0.000 0.000) 9.234 3.797 ( -0.499 0.000 0.000) 0.499 4.030 ( -3.294 0.000 0.000) 3.294 4.113 ( -7.704 0.000 0.000) 7.704 4.147 ( 10.414 0.000 0.000) 10.414 4.262 ( 0.452 0.000 0.000) 0.452 5.231 ( -8.480 0.000 0.000) 8.480 5.315 ( 4.258 0.000 0.000) 4.258 5.319 ( -11.191 0.000 0.000) 11.191 5.472 ( 2.820 0.000 0.000) 2.820 5.484 ( 5.209 0.000 0.000) 5.209 5.591 ( 3.106 0.000 0.000) 3.106 5.788 ( -2.757 0.000 0.000) 2.757 6.106 ( 2.989 0.000 0.000) 2.989 6.512 ( -6.011 0.000 0.000) 6.011 6.804 ( -17.519 0.000 0.000) 17.519 7.213 ( 7.441 0.000 0.000) 7.441 7.366 ( -3.103 0.000 0.000) 3.103 8.050 ( 1.734 0.000 0.000) 1.734 8.084 ( -17.713 0.000 0.000) 17.713 8.138 ( 0.437 0.000 0.000) 0.437 8.179 ( 0.684 0.000 0.000) 0.684 8.234 ( -12.320 0.000 0.000) 12.320 8.317 ( -4.834 0.000 0.000) 4.834 8.662 ( 11.153 0.000 0.000) 11.153 9.644 ( 0.721 0.000 0.000) 0.721 9.659 ( -0.449 0.000 0.000) 0.449 9.743 ( -2.067 0.000 0.000) 2.067 9.769 ( 1.043 0.000 0.000) 1.043 10.111 ( -20.504 0.000 0.000) 20.504 10.159 ( 2.400 0.000 0.000) 2.400 10.316 ( -1.776 0.000 0.000) 1.776 10.435 ( -1.680 0.000 0.000) 1.680 10.448 ( -0.285 0.000 0.000) 0.285 10.854 ( 0.551 0.000 0.000) 0.551 11.319 ( 2.383 0.000 0.000) 2.383 11.361 ( -8.433 0.000 0.000) 8.433 11.504 ( -4.073 0.000 0.000) 4.073 12.119 ( 4.496 0.000 0.000) 4.496 12.123 ( 2.151 0.000 0.000) 2.151 12.243 ( 4.908 0.000 0.000) 4.908 12.364 ( 2.522 0.000 0.000) 2.522 14.475 ( 2.090 0.000 0.000) 2.090 14.560 ( -0.030 0.000 0.000) 0.030 14.652 ( -1.615 0.000 0.000) 1.615 14.697 ( 11.904 0.000 0.000) 11.904 14.765 ( -2.061 0.000 0.000) 2.061 14.878 ( 6.384 0.000 0.000) 6.384 15.018 ( 4.165 0.000 0.000) 4.165 15.197 ( 4.993 0.000 0.000) 4.993 15.356 ( 2.155 0.000 0.000) 2.155 15.554 ( -1.986 0.000 0.000) 1.986 15.724 ( 1.804 0.000 0.000) 1.804 15.787 ( -1.108 0.000 0.000) 1.108 16.224 ( -1.123 0.000 0.000) 1.123 16.508 ( -0.124 0.000 0.000) 0.124 16.601 ( -10.618 0.000 0.000) 10.618 16.994 ( 6.772 0.000 0.000) 6.772 17.009 ( 8.822 0.000 0.000) 8.822 17.210 ( 17.851 0.000 0.000) 17.851 17.232 ( -2.172 0.000 0.000) 2.172 17.534 ( -12.167 0.000 0.000) 12.167 17.726 ( -3.921 0.000 0.000) 3.921 17.757 ( -19.778 0.000 0.000) 19.778 18.074 ( 1.362 0.000 0.000) 1.362 18.153 ( 6.448 0.000 0.000) 6.448 18.264 ( -15.849 0.000 0.000) 15.849 18.961 ( -11.570 0.000 0.000) 11.570 19.047 ( -1.862 0.000 0.000) 1.862 19.145 ( -2.008 0.000 0.000) 2.008 19.280 ( 2.180 0.000 0.000) 2.180 19.333 ( 2.893 0.000 0.000) 2.893 19.541 ( -0.897 0.000 0.000) 0.897 19.761 ( 9.125 0.000 0.000) 9.125 19.978 ( -9.963 0.000 0.000) 9.963 20.213 ( -1.901 0.000 0.000) 1.901 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 9.059 0.000 0.000) 9.059 1.104 ( 3.299 0.000 0.000) 3.299 1.399 ( 2.282 0.000 0.000) 2.282 1.420 ( 19.083 0.000 0.000) 19.083 1.523 ( -2.666 0.000 0.000) 2.666 1.588 ( 9.110 0.000 0.000) 9.110 1.724 ( 1.593 0.000 0.000) 1.593 1.811 ( 1.179 0.000 0.000) 1.179 1.848 ( -4.119 0.000 0.000) 4.119 1.877 ( -5.766 0.000 0.000) 5.766 2.243 ( 5.510 0.000 0.000) 5.510 2.246 ( 7.163 0.000 0.000) 7.163 2.379 ( 0.333 0.000 0.000) 0.333 2.439 ( 3.735 0.000 0.000) 3.735 2.522 ( 12.670 0.000 0.000) 12.670 2.563 ( -2.386 0.000 0.000) 2.386 2.618 ( -5.946 0.000 0.000) 5.946 2.623 ( 0.488 0.000 0.000) 0.488 2.706 ( -3.420 0.000 0.000) 3.420 2.725 ( -0.797 0.000 0.000) 0.797 2.868 ( 17.446 0.000 0.000) 17.446 2.953 ( 5.690 0.000 0.000) 5.690 3.041 ( 5.138 0.000 0.000) 5.138 3.131 ( 1.046 0.000 0.000) 1.046 3.155 ( 1.146 0.000 0.000) 1.146 3.252 ( -5.334 0.000 0.000) 5.334 3.292 ( -4.864 0.000 0.000) 4.864 3.369 ( -1.972 0.000 0.000) 1.972 3.378 ( -2.159 0.000 0.000) 2.159 3.486 ( 3.950 0.000 0.000) 3.950 3.488 ( -13.072 0.000 0.000) 13.072 3.710 ( -4.184 0.000 0.000) 4.184 3.813 ( 2.876 0.000 0.000) 2.876 3.832 ( 3.425 0.000 0.000) 3.425 3.983 ( -4.519 0.000 0.000) 4.519 4.025 ( 4.694 0.000 0.000) 4.694 4.186 ( -7.400 0.000 0.000) 7.400 4.279 ( 0.177 0.000 0.000) 0.177 5.061 ( -6.944 0.000 0.000) 6.944 5.108 ( -8.723 0.000 0.000) 8.723 5.400 ( 3.935 0.000 0.000) 3.935 5.496 ( -0.395 0.000 0.000) 0.395 5.592 ( 5.222 0.000 0.000) 5.222 5.721 ( 10.605 0.000 0.000) 10.605 5.745 ( -2.057 0.000 0.000) 2.057 6.178 ( 4.338 0.000 0.000) 4.338 6.391 ( -5.799 0.000 0.000) 5.799 6.412 ( -20.260 0.000 0.000) 20.260 7.338 ( 1.061 0.000 0.000) 1.061 7.410 ( 11.525 0.000 0.000) 11.525 7.713 ( -17.274 0.000 0.000) 17.274 7.956 ( -14.508 0.000 0.000) 14.508 8.093 ( 2.197 0.000 0.000) 2.197 8.142 ( -0.056 0.000 0.000) 0.056 8.189 ( 0.396 0.000 0.000) 0.396 8.242 ( -2.783 0.000 0.000) 2.783 8.904 ( 12.862 0.000 0.000) 12.862 9.520 ( -15.064 0.000 0.000) 15.064 9.662 ( 1.029 0.000 0.000) 1.029 9.709 ( -1.394 0.000 0.000) 1.394 9.786 ( 0.617 0.000 0.000) 0.617 9.827 ( -4.802 0.000 0.000) 4.802 10.197 ( 1.397 0.000 0.000) 1.397 10.267 ( -2.641 0.000 0.000) 2.641 10.429 ( 0.475 0.000 0.000) 0.475 10.445 ( -0.111 0.000 0.000) 0.111 10.907 ( 4.535 0.000 0.000) 4.535 11.186 ( -8.549 0.000 0.000) 8.549 11.354 ( 1.356 0.000 0.000) 1.356 11.432 ( -2.995 0.000 0.000) 2.995 12.166 ( 1.909 0.000 0.000) 1.909 12.183 ( 1.787 0.000 0.000) 1.787 12.331 ( 3.561 0.000 0.000) 3.561 12.395 ( 0.467 0.000 0.000) 0.467 14.535 ( 3.734 0.000 0.000) 3.734 14.569 ( 0.841 0.000 0.000) 0.841 14.620 ( -1.535 0.000 0.000) 1.535 14.706 ( -3.729 0.000 0.000) 3.729 14.925 ( 10.209 0.000 0.000) 10.209 14.998 ( 5.168 0.000 0.000) 5.168 15.081 ( 1.636 0.000 0.000) 1.636 15.229 ( -2.718 0.000 0.000) 2.718 15.435 ( 5.064 0.000 0.000) 5.064 15.536 ( 0.145 0.000 0.000) 0.145 15.764 ( 1.569 0.000 0.000) 1.569 15.772 ( -0.271 0.000 0.000) 0.271 16.220 ( 0.984 0.000 0.000) 0.984 16.402 ( -8.467 0.000 0.000) 8.467 16.574 ( 7.804 0.000 0.000) 7.804 17.131 ( 5.895 0.000 0.000) 5.895 17.159 ( 5.235 0.000 0.000) 5.235 17.205 ( -0.339 0.000 0.000) 0.339 17.275 ( -20.872 0.000 0.000) 20.872 17.343 ( -11.297 0.000 0.000) 11.297 17.581 ( 18.327 0.000 0.000) 18.327 17.680 ( 0.255 0.000 0.000) 0.255 17.975 ( -12.902 0.000 0.000) 12.902 18.060 ( -3.256 0.000 0.000) 3.256 18.283 ( 6.044 0.000 0.000) 6.044 18.682 ( -15.031 0.000 0.000) 15.031 19.045 ( 1.399 0.000 0.000) 1.399 19.111 ( -1.419 0.000 0.000) 1.419 19.341 ( 3.589 0.000 0.000) 3.589 19.409 ( 5.249 0.000 0.000) 5.249 19.494 ( -3.354 0.000 0.000) 3.354 19.766 ( -10.717 0.000 0.000) 10.717 19.932 ( 7.652 0.000 0.000) 7.652 20.158 ( -3.590 0.000 0.000) 3.590 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -2.243 0.000 0.000) 2.243 1.119 ( 2.243 0.000 0.000) 2.243 1.458 ( -3.383 0.000 0.000) 3.383 1.458 ( 3.383 0.000 0.000) 3.383 1.709 ( -4.852 0.000 0.000) 4.852 1.709 ( 4.852 0.000 0.000) 4.852 1.765 ( -1.719 0.000 0.000) 1.719 1.765 ( 1.719 0.000 0.000) 1.719 1.773 ( -3.201 0.000 0.000) 3.201 1.773 ( 3.201 0.000 0.000) 3.201 2.315 ( -0.701 0.000 0.000) 0.701 2.315 ( 0.701 0.000 0.000) 0.701 2.413 ( -3.183 0.000 0.000) 3.183 2.413 ( 3.183 0.000 0.000) 3.183 2.579 ( -3.419 0.000 0.000) 3.419 2.579 ( 3.419 0.000 0.000) 3.419 2.605 ( -0.858 0.000 0.000) 0.858 2.605 ( 0.858 0.000 0.000) 0.858 2.689 ( -1.727 0.000 0.000) 1.727 2.689 ( 1.727 0.000 0.000) 1.727 3.040 ( -0.981 0.000 0.000) 0.981 3.040 ( 0.981 0.000 0.000) 0.981 3.154 ( -1.137 0.000 0.000) 1.137 3.154 ( 1.137 0.000 0.000) 1.137 3.198 ( -3.506 0.000 0.000) 3.506 3.198 ( 3.506 0.000 0.000) 3.506 3.242 ( -7.005 0.000 0.000) 7.005 3.242 ( 7.005 0.000 0.000) 7.005 3.370 ( -0.707 0.000 0.000) 0.707 3.370 ( 0.707 0.000 0.000) 0.707 3.590 ( -6.227 0.000 0.000) 6.227 3.590 ( 6.227 0.000 0.000) 6.227 3.908 ( -3.663 0.000 0.000) 3.663 3.908 ( 3.663 0.000 0.000) 3.663 3.959 ( -12.538 0.000 0.000) 12.538 3.959 ( 12.538 0.000 0.000) 12.538 4.181 ( -8.359 0.000 0.000) 8.359 4.181 ( 8.359 0.000 0.000) 8.359 5.000 ( -1.375 0.000 0.000) 1.375 5.000 ( 1.375 0.000 0.000) 1.375 5.466 ( -2.472 0.000 0.000) 2.472 5.466 ( 2.473 0.000 0.000) 2.473 5.686 ( -3.913 0.000 0.000) 3.913 5.686 ( 3.913 0.000 0.000) 3.913 6.018 ( -18.038 0.000 0.000) 18.038 6.018 ( 18.038 0.000 0.000) 18.038 6.279 ( -5.403 0.000 0.000) 5.403 6.279 ( 5.403 0.000 0.000) 5.403 7.438 ( -9.346 0.000 0.000) 9.346 7.438 ( 9.346 0.000 0.000) 9.346 7.667 ( -13.785 0.000 0.000) 13.785 7.667 ( 13.785 0.000 0.000) 13.785 8.130 ( -1.268 0.000 0.000) 1.268 8.130 ( 1.268 0.000 0.000) 1.268 8.203 ( -1.180 0.000 0.000) 1.180 8.203 ( 1.180 0.000 0.000) 1.180 9.190 ( -15.671 0.000 0.000) 15.671 9.190 ( 15.671 0.000 0.000) 15.671 9.684 ( -1.158 0.000 0.000) 1.158 9.684 ( 1.158 0.000 0.000) 1.158 9.795 ( -0.402 0.000 0.000) 0.402 9.795 ( 0.402 0.000 0.000) 0.402 10.224 ( -1.556 0.000 0.000) 1.556 10.224 ( 1.556 0.000 0.000) 1.556 10.440 ( -0.426 0.000 0.000) 0.426 10.440 ( 0.426 0.000 0.000) 0.426 11.026 ( -7.099 0.000 0.000) 7.099 11.026 ( 7.099 0.000 0.000) 7.099 11.384 ( -1.815 0.000 0.000) 1.815 11.384 ( 1.815 0.000 0.000) 1.815 12.193 ( -0.596 0.000 0.000) 0.596 12.193 ( 0.596 0.000 0.000) 0.596 12.383 ( -1.613 0.000 0.000) 1.613 12.383 ( 1.613 0.000 0.000) 1.613 14.591 ( -1.315 0.000 0.000) 1.315 14.591 ( 1.315 0.000 0.000) 1.315 14.620 ( -4.514 0.000 0.000) 4.514 14.620 ( 4.514 0.000 0.000) 4.514 15.075 ( -2.238 0.000 0.000) 2.238 15.075 ( 2.238 0.000 0.000) 2.238 15.110 ( -8.088 0.000 0.000) 8.088 15.110 ( 8.088 0.000 0.000) 8.088 15.520 ( -2.558 0.000 0.000) 2.558 15.520 ( 2.558 0.000 0.000) 2.558 15.775 ( -0.255 0.000 0.000) 0.255 15.775 ( 0.255 0.000 0.000) 0.255 16.272 ( -4.356 0.000 0.000) 4.356 16.272 ( 4.356 0.000 0.000) 4.356 16.843 ( -18.523 0.000 0.000) 18.523 16.843 ( 18.523 0.000 0.000) 18.523 17.204 ( -0.862 0.000 0.000) 0.862 17.204 ( 0.862 0.000 0.000) 0.862 17.226 ( -2.744 0.000 0.000) 2.744 17.226 ( 2.744 0.000 0.000) 2.744 17.760 ( -7.775 0.000 0.000) 7.775 17.760 ( 7.775 0.000 0.000) 7.775 17.908 ( -12.572 0.000 0.000) 12.572 17.908 ( 12.572 0.000 0.000) 12.572 18.422 ( -9.335 0.000 0.000) 9.335 18.422 ( 9.335 0.000 0.000) 9.335 19.081 ( -1.707 0.000 0.000) 1.707 19.081 ( 1.707 0.000 0.000) 1.707 19.418 ( -3.975 0.000 0.000) 3.975 19.418 ( 3.975 0.000 0.000) 3.975 19.558 ( -9.395 0.000 0.000) 9.395 19.558 ( 9.395 0.000 0.000) 9.395 20.066 ( -5.604 0.000 0.000) 5.604 20.066 ( 5.604 0.000 0.000) 5.604 ======================= Grid point 9 (6/45) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 21.032 0.000) 21.032 0.463 ( 0.000 22.543 0.000) 22.543 1.018 ( 0.000 10.196 0.000) 10.196 1.068 ( 0.000 21.446 0.000) 21.446 1.212 ( 0.000 35.721 0.000) 35.721 1.399 ( 0.000 5.858 0.000) 5.858 1.506 ( 0.000 -8.573 0.000) 8.573 1.662 ( 0.000 -1.707 0.000) 1.707 1.677 ( 0.000 5.371 0.000) 5.371 2.081 ( 0.000 1.982 0.000) 1.982 2.085 ( 0.000 -4.914 0.000) 4.914 2.105 ( 0.000 -0.724 0.000) 0.724 2.151 ( 0.000 24.930 0.000) 24.930 2.237 ( 0.000 -2.953 0.000) 2.953 2.327 ( 0.000 -5.731 0.000) 5.731 2.418 ( 0.000 -0.575 0.000) 0.575 2.529 ( 0.000 3.179 0.000) 3.179 2.634 ( 0.000 2.466 0.000) 2.466 2.810 ( 0.000 1.217 0.000) 1.217 2.830 ( 0.000 -7.013 0.000) 7.013 2.832 ( 0.000 5.077 0.000) 5.077 2.962 ( 0.000 3.968 0.000) 3.968 3.045 ( 0.000 0.890 0.000) 0.890 3.252 ( 0.000 -5.243 0.000) 5.243 3.305 ( 0.000 5.113 0.000) 5.113 3.343 ( 0.000 -15.294 0.000) 15.294 3.352 ( 0.000 -5.820 0.000) 5.820 3.526 ( 0.000 1.479 0.000) 1.479 3.593 ( 0.000 -1.540 0.000) 1.540 3.613 ( 0.000 -2.572 0.000) 2.572 3.697 ( 0.000 -3.999 0.000) 3.999 3.730 ( 0.000 -3.379 0.000) 3.379 3.939 ( 0.000 3.774 0.000) 3.774 4.054 ( 0.000 0.588 0.000) 0.588 4.097 ( 0.000 14.485 0.000) 14.485 4.179 ( 0.000 3.326 0.000) 3.326 4.301 ( 0.000 24.639 0.000) 24.639 4.310 ( 0.000 -0.269 0.000) 0.269 5.245 ( 0.000 3.056 0.000) 3.056 5.266 ( 0.000 -3.125 0.000) 3.125 5.330 ( 0.000 -7.512 0.000) 7.512 5.414 ( 0.000 3.935 0.000) 3.935 5.421 ( 0.000 2.986 0.000) 2.986 5.578 ( 0.000 1.577 0.000) 1.577 5.757 ( 0.000 21.213 0.000) 21.213 5.865 ( 0.000 -8.275 0.000) 8.275 6.525 ( 0.000 15.354 0.000) 15.354 6.605 ( 0.000 -2.262 0.000) 2.262 6.679 ( 0.000 -23.023 0.000) 23.023 7.670 ( 0.000 13.642 0.000) 13.642 7.892 ( 0.000 -36.842 0.000) 36.842 8.182 ( 0.000 13.430 0.000) 13.430 8.213 ( 0.000 6.849 0.000) 6.849 8.309 ( 0.000 6.517 0.000) 6.517 8.468 ( 0.000 12.770 0.000) 12.770 8.539 ( 0.000 17.099 0.000) 17.099 8.611 ( 0.000 -32.753 0.000) 32.753 9.063 ( 0.000 -51.871 0.000) 51.871 9.219 ( 0.000 -29.814 0.000) 29.814 9.515 ( 0.000 -18.988 0.000) 18.988 9.602 ( 0.000 -8.292 0.000) 8.292 9.653 ( 0.000 -17.243 0.000) 17.243 9.922 ( 0.000 10.457 0.000) 10.457 10.783 ( 0.000 -8.686 0.000) 8.686 10.948 ( 0.000 11.466 0.000) 11.466 10.979 ( 0.000 21.918 0.000) 21.918 11.118 ( 0.000 25.188 0.000) 25.188 11.587 ( 0.000 1.471 0.000) 1.471 11.693 ( 0.000 49.493 0.000) 49.493 11.891 ( 0.000 -5.432 0.000) 5.432 11.942 ( 0.000 -12.364 0.000) 12.364 12.011 ( 0.000 -9.453 0.000) 9.453 12.019 ( 0.000 41.214 0.000) 41.214 12.177 ( 0.000 -9.182 0.000) 9.182 14.313 ( 0.000 -18.096 0.000) 18.096 14.411 ( 0.000 -21.127 0.000) 21.127 14.497 ( 0.000 -0.773 0.000) 0.773 14.592 ( 0.000 0.309 0.000) 0.309 14.674 ( 0.000 -1.051 0.000) 1.051 14.741 ( 0.000 -0.222 0.000) 0.222 14.831 ( 0.000 2.560 0.000) 2.560 15.077 ( 0.000 4.377 0.000) 4.377 15.311 ( 0.000 -14.196 0.000) 14.196 15.534 ( 0.000 4.235 0.000) 4.235 15.562 ( 0.000 -11.893 0.000) 11.893 16.383 ( 0.000 -13.550 0.000) 13.550 16.428 ( 0.000 8.777 0.000) 8.777 16.728 ( 0.000 0.582 0.000) 0.582 16.735 ( 0.000 -3.050 0.000) 3.050 16.747 ( 0.000 -1.688 0.000) 1.688 17.073 ( 0.000 20.179 0.000) 20.179 17.172 ( 0.000 17.478 0.000) 17.478 17.409 ( 0.000 9.417 0.000) 9.417 17.503 ( 0.000 20.311 0.000) 20.311 17.841 ( 0.000 -0.591 0.000) 0.591 17.966 ( 0.000 -4.379 0.000) 4.379 17.977 ( 0.000 -6.299 0.000) 6.299 18.138 ( 0.000 3.676 0.000) 3.676 18.769 ( 0.000 -2.950 0.000) 2.950 18.826 ( 0.000 -5.686 0.000) 5.686 19.179 ( 0.000 -0.736 0.000) 0.736 19.210 ( 0.000 0.664 0.000) 0.664 19.230 ( 0.000 2.854 0.000) 2.854 19.256 ( 0.000 -2.682 0.000) 2.682 19.435 ( 0.000 -3.807 0.000) 3.807 19.847 ( 0.000 -18.433 0.000) 18.433 20.475 ( 0.000 11.756 0.000) 11.756 20.904 ( 0.000 -3.105 0.000) 3.105 ======================= Grid point 10 (7/45) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 18.226 12.666 0.000) 22.194 0.844 ( 18.426 18.748 0.000) 26.287 1.046 ( 2.685 9.716 0.000) 10.080 1.182 ( 14.783 9.076 0.000) 17.347 1.361 ( 10.301 18.503 0.000) 21.177 1.437 ( 9.321 17.311 0.000) 19.661 1.519 ( 1.234 -6.894 0.000) 7.004 1.649 ( -1.151 -2.143 0.000) 2.433 1.654 ( 0.766 5.989 0.000) 6.038 2.048 ( -2.767 3.419 0.000) 4.398 2.061 ( -1.012 -4.684 0.000) 4.792 2.156 ( 3.740 -1.909 0.000) 4.199 2.182 ( 2.764 21.637 0.000) 21.813 2.282 ( 0.071 -8.894 0.000) 8.894 2.311 ( -1.804 -3.086 0.000) 3.574 2.425 ( 3.621 0.790 0.000) 3.706 2.555 ( 4.678 7.097 0.000) 8.500 2.603 ( -2.830 -0.433 0.000) 2.862 2.818 ( -3.710 3.445 0.000) 5.063 2.839 ( 1.094 1.482 0.000) 1.842 2.905 ( 4.345 -9.821 0.000) 10.740 2.929 ( -1.898 3.853 0.000) 4.295 3.010 ( -1.648 2.310 0.000) 2.837 3.158 ( -7.807 -0.676 0.000) 7.836 3.223 ( -2.368 -1.767 0.000) 2.955 3.356 ( 1.374 -8.928 0.000) 9.033 3.433 ( -5.134 4.932 0.000) 7.119 3.475 ( -1.118 -4.351 0.000) 4.492 3.504 ( 1.016 1.823 0.000) 2.087 3.610 ( -0.419 6.413 0.000) 6.427 3.699 ( 0.554 1.665 0.000) 1.755 3.814 ( -6.843 25.049 0.000) 25.967 3.877 ( 9.983 -1.490 0.000) 10.093 3.917 ( -5.357 6.712 0.000) 8.588 4.050 ( -4.260 13.115 0.000) 13.789 4.129 ( -1.498 6.511 0.000) 6.681 4.214 ( 1.939 2.291 0.000) 3.001 4.264 ( -3.438 0.713 0.000) 3.511 5.265 ( -0.009 0.169 0.000) 0.170 5.288 ( -0.769 -3.625 0.000) 3.706 5.392 ( -0.499 -1.649 0.000) 1.723 5.475 ( 4.201 1.821 0.000) 4.579 5.547 ( -1.843 4.736 0.000) 5.082 5.744 ( -1.113 22.134 0.000) 22.162 5.796 ( 5.893 -9.889 0.000) 11.511 5.930 ( 10.786 -15.980 0.000) 19.279 6.562 ( -3.930 -2.235 0.000) 4.521 6.588 ( 0.723 -12.192 0.000) 12.213 6.752 ( 5.610 -21.078 0.000) 21.812 7.648 ( -1.796 13.932 0.000) 14.047 7.811 ( -7.871 -35.377 0.000) 36.242 8.193 ( 1.152 13.701 0.000) 13.749 8.268 ( 2.711 1.462 0.000) 3.080 8.280 ( -0.615 13.643 0.000) 13.657 8.463 ( 1.967 9.099 0.000) 9.309 8.487 ( -4.779 14.818 0.000) 15.570 8.617 ( -0.066 -24.779 0.000) 24.779 9.163 ( -5.629 -31.728 0.000) 32.223 9.187 ( 5.838 -57.336 0.000) 57.633 9.554 ( 2.764 -15.980 0.000) 16.217 9.596 ( -0.712 -9.398 0.000) 9.425 9.647 ( -0.383 -17.528 0.000) 17.532 9.845 ( -6.137 4.718 0.000) 7.741 10.556 ( -18.331 -6.902 0.000) 19.588 10.947 ( 0.015 12.858 0.000) 12.858 11.039 ( 3.065 24.100 0.000) 24.294 11.127 ( 0.786 26.091 0.000) 26.103 11.527 ( -5.223 3.929 0.000) 6.535 11.702 ( 1.280 39.201 0.000) 39.222 11.943 ( -0.216 2.760 0.000) 2.769 11.969 ( 5.858 -0.617 0.000) 5.890 11.994 ( -1.219 19.237 0.000) 19.276 12.055 ( 3.913 -9.261 0.000) 10.054 12.232 ( 3.848 -3.811 0.000) 5.416 14.334 ( 1.377 -21.426 0.000) 21.470 14.424 ( 1.177 -20.541 0.000) 20.574 14.558 ( 6.483 3.157 0.000) 7.211 14.566 ( -1.738 1.775 0.000) 2.484 14.736 ( 5.327 -1.357 0.000) 5.497 14.809 ( 4.561 -4.334 0.000) 6.292 14.822 ( -0.885 2.618 0.000) 2.763 15.130 ( 4.851 4.001 0.000) 6.288 15.307 ( -0.123 -14.996 0.000) 14.996 15.514 ( -1.622 4.424 0.000) 4.712 15.563 ( 0.029 -10.834 0.000) 10.834 16.240 ( -24.418 25.424 0.000) 35.251 16.390 ( 0.162 -12.245 0.000) 12.246 16.448 ( 2.079 9.919 0.000) 10.135 16.758 ( -2.699 -2.037 0.000) 3.382 16.822 ( 8.784 -2.072 0.000) 9.025 17.116 ( 4.176 19.346 0.000) 19.792 17.132 ( -2.468 17.140 0.000) 17.317 17.383 ( -1.957 9.392 0.000) 9.594 17.661 ( 0.998 -0.297 0.000) 1.041 17.820 ( -2.035 0.651 0.000) 2.137 17.964 ( -3.348 -4.624 0.000) 5.709 18.008 ( 4.377 -4.295 0.000) 6.133 18.085 ( -2.411 5.236 0.000) 5.765 18.590 ( -12.499 -0.544 0.000) 12.510 18.956 ( 5.270 -9.104 0.000) 10.519 19.112 ( -3.721 0.344 0.000) 3.737 19.207 ( -2.128 2.539 0.000) 3.313 19.237 ( -0.549 -2.491 0.000) 2.551 19.271 ( 3.197 0.115 0.000) 3.199 19.531 ( 7.692 -4.648 0.000) 8.987 19.810 ( -3.668 -19.176 0.000) 19.524 20.122 ( -29.116 27.132 0.000) 39.798 20.526 ( -11.751 11.544 0.000) 16.473 ======================= Grid point 11 (8/45) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 19.583 6.136 0.000) 20.522 1.071 ( 7.604 21.687 0.000) 22.981 1.121 ( 4.884 8.370 0.000) 9.691 1.395 ( 1.523 4.020 0.000) 4.299 1.482 ( 10.600 8.725 0.000) 13.729 1.554 ( 1.992 -1.543 0.000) 2.520 1.625 ( -0.720 -4.181 0.000) 4.243 1.694 ( 5.175 -0.617 0.000) 5.212 1.958 ( 17.902 3.182 0.000) 18.183 1.991 ( 3.079 3.626 0.000) 4.757 2.030 ( -2.603 -0.632 0.000) 2.679 2.210 ( 1.947 0.435 0.000) 1.995 2.262 ( -0.529 -8.394 0.000) 8.411 2.302 ( 8.460 7.686 0.000) 11.430 2.360 ( 10.944 7.219 0.000) 13.111 2.549 ( -1.620 -6.346 0.000) 6.549 2.553 ( 6.809 -1.304 0.000) 6.933 2.649 ( 3.709 4.819 0.000) 6.081 2.686 ( -6.551 0.299 0.000) 6.558 2.812 ( -2.852 0.018 0.000) 2.852 2.829 ( -10.482 0.589 0.000) 10.498 2.961 ( 1.585 -5.302 0.000) 5.534 3.002 ( 4.066 8.009 0.000) 8.982 3.107 ( 0.722 -0.403 0.000) 0.826 3.218 ( 1.890 3.586 0.000) 4.054 3.362 ( -2.697 4.383 0.000) 5.147 3.373 ( -4.499 2.086 0.000) 4.960 3.396 ( 1.229 -2.336 0.000) 2.639 3.513 ( -4.614 1.206 0.000) 4.769 3.615 ( 1.360 14.409 0.000) 14.473 3.737 ( 2.032 3.011 0.000) 3.632 3.745 ( -1.593 6.434 0.000) 6.628 3.841 ( -1.835 4.846 0.000) 5.182 3.876 ( -7.595 14.462 0.000) 16.335 4.087 ( -3.256 -1.087 0.000) 3.433 4.114 ( 0.118 9.342 0.000) 9.343 4.173 ( 5.997 2.904 0.000) 6.663 4.277 ( 0.736 1.672 0.000) 1.827 5.196 ( -4.566 -4.685 0.000) 6.542 5.310 ( -6.748 0.707 0.000) 6.785 5.350 ( 4.221 2.877 0.000) 5.108 5.544 ( 0.645 5.330 0.000) 5.369 5.551 ( 3.098 -1.229 0.000) 3.333 5.735 ( 1.000 23.333 0.000) 23.355 5.825 ( 1.215 1.237 0.000) 1.734 6.074 ( 3.822 -7.626 0.000) 8.530 6.464 ( -5.366 -1.902 0.000) 5.693 6.476 ( -11.256 -17.517 0.000) 20.822 6.850 ( 4.861 -22.794 0.000) 23.306 7.593 ( -13.021 -31.611 0.000) 34.187 7.625 ( 0.244 14.129 0.000) 14.131 8.216 ( -2.634 5.258 0.000) 5.881 8.225 ( 1.632 13.906 0.000) 14.001 8.360 ( -7.542 12.775 0.000) 14.835 8.365 ( 3.578 14.372 0.000) 14.811 8.561 ( 7.002 -2.943 0.000) 7.596 8.565 ( -6.165 -1.725 0.000) 6.402 9.024 ( -6.383 -45.110 0.000) 45.559 9.247 ( 1.308 -53.928 0.000) 53.944 9.571 ( -1.721 -12.553 0.000) 12.671 9.577 ( -0.667 -17.171 0.000) 17.184 9.651 ( 0.905 -14.609 0.000) 14.637 9.735 ( -4.344 -6.840 0.000) 8.103 10.136 ( -21.468 -7.349 0.000) 22.691 10.959 ( 1.400 16.443 0.000) 16.503 11.085 ( 1.617 28.423 0.000) 28.469 11.148 ( 1.240 26.109 0.000) 26.138 11.406 ( -6.282 6.851 0.000) 9.295 11.737 ( 1.949 34.424 0.000) 34.479 11.908 ( -2.606 33.229 0.000) 33.331 12.011 ( 2.302 -9.890 0.000) 10.154 12.077 ( 4.238 0.084 0.000) 4.239 12.146 ( 4.623 -9.547 0.000) 10.608 12.295 ( 2.135 -4.105 0.000) 4.627 14.359 ( 1.246 -22.058 0.000) 22.093 14.444 ( 0.383 -22.524 0.000) 22.527 14.548 ( 0.427 4.789 0.000) 4.808 14.738 ( 10.069 3.120 0.000) 10.541 14.789 ( -1.930 2.248 0.000) 2.963 14.863 ( 6.203 -0.921 0.000) 6.271 14.885 ( 2.941 -7.574 0.000) 8.125 15.241 ( 5.006 3.228 0.000) 5.956 15.316 ( 1.198 -18.748 0.000) 18.786 15.495 ( 0.508 7.300 0.000) 7.318 15.561 ( -0.268 -8.386 0.000) 8.391 15.893 ( -11.818 19.033 0.000) 22.404 16.399 ( 0.995 -10.856 0.000) 10.901 16.502 ( 3.427 14.355 0.000) 14.759 16.641 ( -8.043 -0.538 0.000) 8.061 17.022 ( 9.113 -4.572 0.000) 10.196 17.133 ( 2.498 11.457 0.000) 11.726 17.220 ( 4.169 9.465 0.000) 10.343 17.384 ( 4.872 13.944 0.000) 14.770 17.517 ( -12.108 -2.144 0.000) 12.296 17.758 ( -15.356 3.092 0.000) 15.665 17.777 ( -1.474 2.538 0.000) 2.935 18.094 ( 0.760 2.689 0.000) 2.795 18.143 ( 8.671 -1.891 0.000) 8.875 18.316 ( -13.508 4.721 0.000) 14.310 18.953 ( -5.916 -3.734 0.000) 6.996 19.051 ( -2.013 0.771 0.000) 2.155 19.157 ( -2.517 1.548 0.000) 2.955 19.249 ( 1.526 -3.136 0.000) 3.487 19.331 ( 2.987 0.528 0.000) 3.033 19.672 ( -9.774 -3.287 0.000) 10.312 19.699 ( 8.463 -6.046 0.000) 10.401 19.769 ( -7.549 1.334 0.000) 7.666 20.321 ( -9.586 3.794 0.000) 10.309 ======================= Grid point 12 (9/45) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 4.224 14.997 0.000) 15.580 1.198 ( 3.485 8.773 0.000) 9.439 1.407 ( 13.777 0.097 0.000) 13.777 1.429 ( 2.200 3.618 0.000) 4.235 1.566 ( 0.081 3.032 0.000) 3.033 1.648 ( 5.241 5.614 0.000) 7.680 1.663 ( 4.687 -2.820 0.000) 5.470 1.755 ( 0.921 -2.239 0.000) 2.422 1.930 ( -2.035 6.709 0.000) 7.011 1.953 ( -4.539 4.079 0.000) 6.102 2.238 ( 4.591 -4.441 0.000) 6.387 2.245 ( 1.490 -7.070 0.000) 7.226 2.296 ( 4.983 -12.669 0.000) 13.614 2.451 ( 4.817 0.620 0.000) 4.856 2.502 ( -5.208 -5.921 0.000) 7.886 2.550 ( -0.067 1.946 0.000) 1.947 2.639 ( -1.199 -0.015 0.000) 1.199 2.650 ( -1.535 -0.623 0.000) 1.656 2.678 ( 2.218 2.301 0.000) 3.195 2.744 ( 6.734 7.499 0.000) 10.079 2.896 ( 13.323 -0.232 0.000) 13.325 2.999 ( 4.430 -2.424 0.000) 5.050 3.070 ( 1.131 7.338 0.000) 7.424 3.135 ( 1.191 0.437 0.000) 1.269 3.284 ( 4.207 6.531 0.000) 7.769 3.301 ( -1.799 4.975 0.000) 5.290 3.315 ( -1.618 1.845 0.000) 2.454 3.358 ( -3.637 8.188 0.000) 8.959 3.378 ( -7.081 0.177 0.000) 7.083 3.639 ( -9.625 12.183 0.000) 15.526 3.643 ( 0.688 11.933 0.000) 11.953 3.786 ( -4.195 6.536 0.000) 7.767 3.809 ( 7.462 -0.579 0.000) 7.484 3.831 ( 2.075 5.265 0.000) 5.659 3.960 ( -4.797 3.604 0.000) 6.000 4.151 ( 3.631 11.733 0.000) 12.282 4.234 ( -5.459 3.320 0.000) 6.389 4.296 ( 1.499 1.564 0.000) 2.167 5.107 ( -3.337 1.643 0.000) 3.720 5.170 ( -6.162 6.114 0.000) 8.681 5.433 ( 3.673 3.295 0.000) 4.934 5.537 ( -1.394 2.957 0.000) 3.269 5.633 ( 6.656 -7.351 0.000) 9.916 5.787 ( 3.445 20.581 0.000) 20.867 5.857 ( 1.098 9.919 0.000) 9.980 6.106 ( -4.924 -19.004 0.000) 19.632 6.224 ( -7.347 -1.005 0.000) 7.415 6.358 ( -5.032 -1.050 0.000) 5.140 6.955 ( 5.590 -22.952 0.000) 23.623 7.320 ( -13.095 -26.999 0.000) 30.007 7.687 ( 6.430 13.331 0.000) 14.801 8.146 ( -11.833 10.227 0.000) 15.640 8.183 ( -0.368 5.149 0.000) 5.162 8.260 ( -1.528 15.275 0.000) 15.352 8.411 ( 0.952 16.673 0.000) 16.700 8.419 ( -4.600 11.268 0.000) 12.171 8.712 ( 7.509 -16.600 0.000) 18.220 8.936 ( -3.276 -50.566 0.000) 50.672 9.279 ( 2.723 -46.150 0.000) 46.230 9.532 ( -2.657 -14.489 0.000) 14.731 9.553 ( -1.173 -19.463 0.000) 19.499 9.626 ( -8.419 -20.165 0.000) 21.852 9.672 ( 1.083 -12.409 0.000) 12.456 9.787 ( -9.762 -7.408 0.000) 12.254 11.005 ( 3.020 20.686 0.000) 20.905 11.101 ( -0.191 29.431 0.000) 29.431 11.176 ( 1.492 23.621 0.000) 23.668 11.288 ( -5.115 10.915 0.000) 12.054 11.776 ( 1.901 35.261 0.000) 35.312 11.857 ( -2.344 37.168 0.000) 37.241 12.066 ( 2.881 -9.577 0.000) 10.001 12.129 ( 0.859 -2.159 0.000) 2.324 12.230 ( 3.618 -9.631 0.000) 10.288 12.314 ( -0.234 -6.301 0.000) 6.305 14.387 ( 1.498 -21.424 0.000) 21.476 14.438 ( -0.779 -22.071 0.000) 22.085 14.584 ( 2.839 4.437 0.000) 5.268 14.733 ( -3.517 2.545 0.000) 4.342 14.911 ( 5.518 -1.993 0.000) 5.867 14.932 ( 1.751 -9.837 0.000) 9.992 14.991 ( 7.264 0.279 0.000) 7.269 15.277 ( -2.414 2.852 0.000) 3.736 15.361 ( 3.505 -20.789 0.000) 21.082 15.544 ( -2.025 -9.625 0.000) 9.836 15.551 ( 4.530 10.566 0.000) 11.496 15.717 ( -5.872 12.479 0.000) 13.792 16.415 ( 0.229 -5.054 0.000) 5.060 16.491 ( -5.788 0.821 0.000) 5.846 16.625 ( 9.629 12.593 0.000) 15.853 17.156 ( 4.685 0.524 0.000) 4.714 17.192 ( 2.251 3.067 0.000) 3.805 17.230 ( -16.120 -2.804 0.000) 16.362 17.245 ( -0.158 0.285 0.000) 0.325 17.447 ( -12.845 11.693 0.000) 17.370 17.602 ( 13.403 13.126 0.000) 18.760 17.796 ( 4.170 3.669 0.000) 5.554 18.049 ( -9.687 2.016 0.000) 9.895 18.082 ( -5.527 7.988 0.000) 9.714 18.331 ( 9.301 3.095 0.000) 9.802 18.754 ( -12.279 4.138 0.000) 12.958 19.041 ( 0.994 0.069 0.000) 0.996 19.112 ( -1.872 0.388 0.000) 1.911 19.292 ( 2.904 -5.143 0.000) 5.907 19.402 ( 4.247 0.692 0.000) 4.303 19.505 ( -7.017 -3.404 0.000) 7.799 19.638 ( -6.591 -5.326 0.000) 8.474 19.861 ( 7.461 -7.049 0.000) 10.264 20.146 ( -7.730 -2.855 0.000) 8.240 ======================= Grid point 13 (10/45) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -0.005 10.242 0.000) 10.242 1.235 ( 0.005 10.242 0.000) 10.242 1.478 ( -1.582 2.747 0.000) 3.170 1.478 ( 1.582 2.747 0.000) 3.170 1.653 ( -2.680 -1.701 0.000) 3.174 1.653 ( 2.680 -1.701 0.000) 3.174 1.764 ( -0.564 0.153 0.000) 0.584 1.764 ( 0.564 0.153 0.000) 0.584 1.891 ( -0.008 7.805 0.000) 7.805 1.891 ( 0.008 7.805 0.000) 7.805 2.267 ( -0.023 -9.160 0.000) 9.160 2.267 ( 0.023 -9.160 0.000) 9.160 2.393 ( -2.056 -8.290 0.000) 8.542 2.393 ( 2.056 -8.290 0.000) 8.542 2.511 ( -1.354 -0.564 0.000) 1.467 2.511 ( 1.354 -0.564 0.000) 1.467 2.625 ( -0.459 2.884 0.000) 2.920 2.625 ( 0.459 2.884 0.000) 2.920 2.781 ( -0.166 5.047 0.000) 5.049 2.781 ( 0.166 5.047 0.000) 5.049 3.052 ( -1.282 -1.360 0.000) 1.869 3.052 ( 1.282 -1.360 0.000) 1.869 3.104 ( -2.972 -0.738 0.000) 3.062 3.104 ( 2.972 -0.738 0.000) 3.062 3.286 ( -0.034 3.642 0.000) 3.642 3.286 ( 0.034 3.642 0.000) 3.642 3.314 ( -0.001 6.409 0.000) 6.409 3.314 ( 0.001 6.409 0.000) 6.409 3.447 ( -4.058 12.378 0.000) 13.026 3.447 ( 4.058 12.378 0.000) 13.026 3.674 ( -1.273 4.163 0.000) 4.353 3.674 ( 1.273 4.163 0.000) 4.353 3.887 ( -3.399 6.822 0.000) 7.622 3.887 ( 3.399 6.822 0.000) 7.622 4.042 ( -11.120 4.472 0.000) 11.985 4.042 ( 11.120 4.472 0.000) 11.985 4.245 ( -4.878 5.889 0.000) 7.647 4.245 ( 4.878 5.889 0.000) 7.647 5.088 ( -1.564 7.437 0.000) 7.599 5.088 ( 1.564 7.437 0.000) 7.599 5.496 ( -1.212 2.620 0.000) 2.887 5.496 ( 1.212 2.620 0.000) 2.887 5.845 ( -4.481 -5.121 0.000) 6.805 5.845 ( 4.481 -5.122 0.000) 6.805 5.848 ( -1.455 5.545 0.000) 5.733 5.848 ( 1.454 5.545 0.000) 5.733 6.260 ( -1.481 0.612 0.000) 1.603 6.260 ( 1.481 0.612 0.000) 1.603 7.095 ( -3.217 -23.775 0.000) 23.991 7.095 ( 3.217 -23.775 0.000) 23.991 7.883 ( -6.201 12.226 0.000) 13.708 7.883 ( 6.201 12.226 0.000) 13.708 8.205 ( -2.020 8.003 0.000) 8.254 8.205 ( 2.020 8.003 0.000) 8.254 8.406 ( -0.124 15.488 0.000) 15.488 8.406 ( 0.124 15.488 0.000) 15.488 8.850 ( -5.506 -35.594 0.000) 36.017 8.850 ( 5.506 -35.594 0.000) 36.017 9.385 ( -7.513 -29.717 0.000) 30.652 9.385 ( 7.513 -29.717 0.000) 30.652 9.543 ( -0.037 -20.597 0.000) 20.597 9.543 ( 0.037 -20.597 0.000) 20.597 9.700 ( -0.310 -10.871 0.000) 10.876 9.700 ( 0.310 -10.871 0.000) 10.876 11.069 ( -1.777 25.671 0.000) 25.733 11.069 ( 1.777 25.671 0.000) 25.733 11.212 ( -1.867 17.836 0.000) 17.933 11.212 ( 1.867 17.836 0.000) 17.933 11.814 ( -0.564 36.979 0.000) 36.983 11.814 ( 0.564 36.979 0.000) 36.983 12.116 ( -1.470 -5.907 0.000) 6.088 12.116 ( 1.470 -5.907 0.000) 6.088 12.289 ( -1.876 -8.396 0.000) 8.603 12.289 ( 1.876 -8.396 0.000) 8.603 14.416 ( -0.732 -21.317 0.000) 21.329 14.416 ( 0.732 -21.317 0.000) 21.329 14.654 ( -3.259 3.232 0.000) 4.590 14.654 ( 3.259 3.232 0.000) 4.590 14.954 ( -0.003 -8.595 0.000) 8.595 14.954 ( 0.003 -8.595 0.000) 8.595 15.158 ( -8.162 2.500 0.000) 8.536 15.158 ( 8.162 2.500 0.000) 8.536 15.459 ( -1.529 -15.883 0.000) 15.957 15.459 ( 1.529 -15.883 0.000) 15.957 15.637 ( -2.279 11.085 0.000) 11.316 15.637 ( 2.279 11.085 0.000) 11.316 16.423 ( -0.408 0.188 0.000) 0.450 16.423 ( 0.408 0.188 0.000) 0.450 16.889 ( -12.857 5.000 0.000) 13.796 16.889 ( 12.857 5.000 0.000) 13.796 17.218 ( -0.006 -2.290 0.000) 2.290 17.218 ( 0.006 -2.290 0.000) 2.290 17.271 ( -4.272 8.893 0.000) 9.866 17.271 ( 4.272 8.893 0.000) 9.866 17.835 ( -6.972 9.099 0.000) 11.462 17.835 ( 6.972 9.099 0.000) 11.462 17.949 ( -7.452 3.543 0.000) 8.251 17.949 ( 7.452 3.543 0.000) 8.251 18.519 ( -8.678 6.957 0.000) 11.122 18.519 ( 8.678 6.957 0.000) 11.122 19.076 ( -1.843 -0.273 0.000) 1.863 19.076 ( 1.843 -0.273 0.000) 1.863 19.377 ( -5.515 -6.574 0.000) 8.581 19.377 ( 5.515 -6.574 0.000) 8.581 19.506 ( -4.537 -1.219 0.000) 4.698 19.506 ( 4.537 -1.219 0.000) 4.698 20.002 ( -4.376 -6.495 0.000) 7.832 20.002 ( 4.376 -6.495 0.000) 7.832 ======================= Grid point 18 (11/45) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 0.000 19.723 0.000) 19.723 0.855 ( 0.000 16.579 0.000) 16.579 1.086 ( 0.000 -6.620 0.000) 6.620 1.128 ( 0.000 -7.441 0.000) 7.441 1.378 ( 0.000 3.496 0.000) 3.496 1.551 ( 0.000 -9.206 0.000) 9.206 1.559 ( 0.000 9.930 0.000) 9.930 1.724 ( 0.000 -3.430 0.000) 3.430 2.044 ( 0.000 0.625 0.000) 0.625 2.069 ( 0.000 35.542 0.000) 35.542 2.072 ( 0.000 -1.721 0.000) 1.721 2.135 ( 0.000 3.167 0.000) 3.167 2.182 ( 0.000 -0.096 0.000) 0.096 2.267 ( 0.000 0.834 0.000) 0.834 2.359 ( 0.000 -5.588 0.000) 5.588 2.551 ( 0.000 12.884 0.000) 12.884 2.592 ( 0.000 -16.619 0.000) 16.619 2.636 ( 0.000 8.779 0.000) 8.779 2.668 ( 0.000 -0.421 0.000) 0.421 2.872 ( 0.000 -4.942 0.000) 4.942 2.960 ( 0.000 8.043 0.000) 8.043 3.003 ( 0.000 -8.194 0.000) 8.194 3.029 ( 0.000 1.920 0.000) 1.920 3.053 ( 0.000 0.298 0.000) 0.298 3.110 ( 0.000 -8.493 0.000) 8.493 3.169 ( 0.000 -11.051 0.000) 11.051 3.442 ( 0.000 7.645 0.000) 7.645 3.535 ( 0.000 -2.624 0.000) 2.624 3.573 ( 0.000 1.949 0.000) 1.949 3.592 ( 0.000 -0.324 0.000) 0.324 3.613 ( 0.000 -3.369 0.000) 3.369 3.641 ( 0.000 -5.465 0.000) 5.465 3.993 ( 0.000 2.016 0.000) 2.016 4.030 ( 0.000 -1.828 0.000) 1.828 4.234 ( 0.000 3.294 0.000) 3.294 4.288 ( 0.000 -2.025 0.000) 2.025 4.597 ( 0.000 29.582 0.000) 29.582 4.848 ( 0.000 25.131 0.000) 25.131 5.083 ( 0.000 -18.481 0.000) 18.481 5.162 ( 0.000 -8.427 0.000) 8.427 5.332 ( 0.000 5.417 0.000) 5.417 5.427 ( 0.000 -3.045 0.000) 3.045 5.460 ( 0.000 4.372 0.000) 4.372 5.648 ( 0.000 -12.718 0.000) 12.718 5.785 ( 0.000 17.810 0.000) 17.810 6.206 ( 0.000 -23.883 0.000) 23.883 6.423 ( 0.000 46.124 0.000) 46.124 6.721 ( 0.000 16.386 0.000) 16.386 6.994 ( 0.000 33.967 0.000) 33.967 7.189 ( 0.000 -32.871 0.000) 32.871 7.538 ( 0.000 -61.149 0.000) 61.149 7.776 ( 0.000 -25.391 0.000) 25.391 8.098 ( 0.000 -18.207 0.000) 18.207 8.169 ( 0.000 -6.688 0.000) 6.688 8.487 ( 0.000 17.309 0.000) 17.309 8.643 ( 0.000 22.849 0.000) 22.849 8.835 ( 0.000 22.170 0.000) 22.170 8.838 ( 0.000 -17.757 0.000) 17.757 8.957 ( 0.000 22.947 0.000) 22.947 9.104 ( 0.000 -22.803 0.000) 22.803 9.279 ( 0.000 -21.980 0.000) 21.980 9.360 ( 0.000 -16.966 0.000) 16.966 10.223 ( 0.000 17.530 0.000) 17.530 10.548 ( 0.000 -14.855 0.000) 14.855 11.251 ( 0.000 18.638 0.000) 18.638 11.384 ( 0.000 20.165 0.000) 20.165 11.556 ( 0.000 20.305 0.000) 20.305 11.627 ( 0.000 -18.670 0.000) 18.670 11.643 ( 0.000 4.594 0.000) 4.594 11.748 ( 0.000 -15.205 0.000) 15.205 11.764 ( 0.000 -8.422 0.000) 8.422 11.920 ( 0.000 -16.429 0.000) 16.429 12.718 ( 0.000 51.890 0.000) 51.890 12.910 ( 0.000 46.348 0.000) 46.348 13.666 ( 0.000 -43.299 0.000) 43.299 13.770 ( 0.000 -40.253 0.000) 40.253 14.566 ( 0.000 4.503 0.000) 4.503 14.638 ( 0.000 -2.734 0.000) 2.734 14.661 ( 0.000 4.094 0.000) 4.094 14.722 ( 0.000 -1.979 0.000) 1.979 14.906 ( 0.000 5.132 0.000) 5.132 15.045 ( 0.000 -9.803 0.000) 9.803 15.194 ( 0.000 7.270 0.000) 7.270 15.355 ( 0.000 -9.201 0.000) 9.201 15.764 ( 0.000 15.168 0.000) 15.168 16.081 ( 0.000 -16.494 0.000) 16.494 16.577 ( 0.000 6.733 0.000) 6.733 16.688 ( 0.000 -4.299 0.000) 4.299 16.698 ( 0.000 -0.495 0.000) 0.495 16.711 ( 0.000 -1.613 0.000) 1.613 17.480 ( 0.000 19.005 0.000) 19.005 17.514 ( 0.000 16.477 0.000) 16.477 17.632 ( 0.000 11.883 0.000) 11.883 17.766 ( 0.000 -8.967 0.000) 8.967 17.797 ( 0.000 -12.053 0.000) 12.053 17.831 ( 0.000 -8.619 0.000) 8.619 17.942 ( 0.000 20.696 0.000) 20.696 18.178 ( 0.000 -2.400 0.000) 2.400 18.690 ( 0.000 -3.635 0.000) 3.635 18.707 ( 0.000 -5.108 0.000) 5.108 19.171 ( 0.000 0.253 0.000) 0.253 19.199 ( 0.000 -2.515 0.000) 2.515 19.249 ( 0.000 3.471 0.000) 3.471 19.314 ( 0.000 6.360 0.000) 6.360 19.340 ( 0.000 -5.352 0.000) 5.352 19.512 ( 0.000 -14.258 0.000) 14.258 20.673 ( 0.000 8.582 0.000) 8.582 20.815 ( 0.000 -5.902 0.000) 5.902 ======================= Grid point 19 (12/45) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 10.398 15.804 0.000) 18.918 1.111 ( 19.538 10.217 0.000) 22.048 1.178 ( 4.560 -4.103 0.000) 6.134 1.242 ( 14.273 -2.643 0.000) 14.516 1.399 ( 2.174 2.286 0.000) 3.155 1.540 ( -0.963 9.816 0.000) 9.863 1.558 ( 0.682 -8.163 0.000) 8.191 1.689 ( -1.395 -1.759 0.000) 2.245 2.010 ( -1.718 1.481 0.000) 2.268 2.022 ( -4.766 16.784 0.000) 17.448 2.089 ( 0.596 -4.813 0.000) 4.850 2.111 ( -4.275 -2.652 0.000) 5.031 2.182 ( -2.435 5.934 0.000) 6.414 2.260 ( 6.001 -0.451 0.000) 6.018 2.447 ( 7.769 5.402 0.000) 9.463 2.505 ( -3.502 10.434 0.000) 11.006 2.611 ( -5.136 -0.666 0.000) 5.179 2.670 ( 3.879 -4.185 0.000) 5.706 2.678 ( 4.314 -0.835 0.000) 4.394 2.878 ( -9.599 3.726 0.000) 10.296 2.898 ( 2.463 -6.489 0.000) 6.941 2.988 ( -9.483 -5.003 0.000) 10.722 3.018 ( 1.787 -4.339 0.000) 4.693 3.038 ( 3.466 4.216 0.000) 5.458 3.095 ( 0.564 -2.244 0.000) 2.314 3.155 ( 4.120 -9.327 0.000) 10.197 3.482 ( -1.091 2.031 0.000) 2.306 3.505 ( 0.950 -0.769 0.000) 1.222 3.543 ( -1.616 4.565 0.000) 4.842 3.611 ( 0.628 -2.309 0.000) 2.393 3.707 ( 7.753 2.179 0.000) 8.054 3.804 ( 10.542 -5.809 0.000) 12.036 3.972 ( -1.573 3.586 0.000) 3.916 4.030 ( -0.897 -1.697 0.000) 1.920 4.214 ( -1.820 3.074 0.000) 3.572 4.260 ( -2.118 -1.380 0.000) 2.528 4.574 ( -2.263 28.775 0.000) 28.863 4.731 ( -5.876 37.144 0.000) 37.606 5.049 ( -3.008 -17.986 0.000) 18.235 5.295 ( 7.010 -20.053 0.000) 21.243 5.357 ( 2.452 5.367 0.000) 5.901 5.455 ( -0.471 2.243 0.000) 2.292 5.457 ( 2.588 -3.765 0.000) 4.569 5.643 ( -0.316 -12.990 0.000) 12.994 5.841 ( 5.040 16.491 0.000) 17.245 6.244 ( 3.397 -23.072 0.000) 23.321 6.420 ( -0.338 45.203 0.000) 45.204 6.680 ( -3.706 16.912 0.000) 17.314 6.949 ( -4.420 34.135 0.000) 34.420 7.135 ( -5.235 -31.394 0.000) 31.827 7.564 ( 2.312 -61.054 0.000) 61.098 7.752 ( -2.510 -25.474 0.000) 25.597 8.097 ( -0.324 -15.399 0.000) 15.402 8.190 ( 2.239 -11.417 0.000) 11.635 8.497 ( 0.895 16.613 0.000) 16.637 8.703 ( 4.634 21.107 0.000) 21.610 8.786 ( -2.542 19.362 0.000) 19.529 8.812 ( -2.724 -10.819 0.000) 11.157 8.919 ( -3.694 18.475 0.000) 18.840 9.186 ( 5.589 -19.863 0.000) 20.634 9.263 ( -1.348 -21.830 0.000) 21.872 9.327 ( -3.310 -18.206 0.000) 18.504 10.064 ( -14.233 14.955 0.000) 20.645 10.352 ( -17.323 -13.359 0.000) 21.876 11.265 ( 1.556 18.799 0.000) 18.863 11.446 ( 4.750 19.357 0.000) 19.932 11.552 ( 0.339 12.103 0.000) 12.107 11.621 ( -1.545 6.273 0.000) 6.461 11.672 ( 3.422 -10.159 0.000) 10.720 11.778 ( 1.470 -8.246 0.000) 8.376 11.804 ( 4.236 -15.566 0.000) 16.132 11.943 ( 1.984 -15.789 0.000) 15.913 12.731 ( 1.112 50.974 0.000) 50.986 12.899 ( -1.091 46.530 0.000) 46.543 13.672 ( 0.619 -43.355 0.000) 43.360 13.771 ( 0.006 -41.043 0.000) 41.043 14.639 ( 6.669 4.094 0.000) 7.825 14.662 ( 0.088 5.171 0.000) 5.171 14.702 ( 5.644 -2.296 0.000) 6.093 14.746 ( 1.743 -3.346 0.000) 3.773 14.898 ( -0.769 5.173 0.000) 5.230 15.037 ( -0.706 -9.764 0.000) 9.789 15.232 ( 3.594 6.272 0.000) 7.228 15.373 ( 1.754 -8.209 0.000) 8.395 15.753 ( -0.629 15.889 0.000) 15.901 16.086 ( 0.545 -17.241 0.000) 17.250 16.543 ( -12.306 9.160 0.000) 15.341 16.615 ( 3.635 7.416 0.000) 8.259 16.681 ( -4.671 -5.559 0.000) 7.261 16.744 ( 5.163 -5.549 0.000) 7.579 17.438 ( -6.030 13.816 0.000) 15.074 17.521 ( 3.124 19.059 0.000) 19.313 17.597 ( -1.683 10.582 0.000) 10.715 17.662 ( -9.496 -7.339 0.000) 12.002 17.787 ( -0.672 -4.579 0.000) 4.628 17.856 ( 5.160 -11.292 0.000) 12.415 18.009 ( 1.075 11.453 0.000) 11.503 18.162 ( -1.597 -0.475 0.000) 1.666 18.600 ( -5.823 3.437 0.000) 6.761 18.760 ( 2.528 -10.825 0.000) 11.116 19.132 ( -2.434 1.710 0.000) 2.975 19.179 ( -0.985 -2.986 0.000) 3.145 19.284 ( -2.860 5.992 0.000) 6.640 19.304 ( 3.980 3.831 0.000) 5.524 19.414 ( 5.920 -6.601 0.000) 8.867 19.474 ( -3.545 -13.898 0.000) 14.343 20.470 ( -19.196 11.316 0.000) 22.283 20.606 ( -15.228 -2.405 0.000) 15.416 ======================= Grid point 20 (13/45) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 13.788 8.596 0.000) 16.248 1.289 ( 5.822 3.658 0.000) 6.876 1.397 ( 7.138 9.783 0.000) 12.110 1.473 ( 5.289 -0.918 0.000) 5.368 1.478 ( 2.654 1.449 0.000) 3.024 1.577 ( 1.148 -4.671 0.000) 4.810 1.657 ( 14.231 9.532 0.000) 17.128 1.732 ( 4.854 4.321 0.000) 6.499 1.940 ( -0.517 -3.541 0.000) 3.578 2.000 ( 0.591 0.722 0.000) 0.933 2.011 ( -3.284 -12.988 0.000) 13.397 2.096 ( 0.247 -7.348 0.000) 7.352 2.155 ( -1.009 11.275 0.000) 11.320 2.372 ( 3.274 -8.624 0.000) 9.224 2.448 ( -1.779 4.099 0.000) 4.468 2.489 ( -6.245 -0.670 0.000) 6.281 2.658 ( 11.058 8.546 0.000) 13.975 2.701 ( -6.492 1.473 0.000) 6.657 2.708 ( 0.959 1.167 0.000) 1.510 2.768 ( 5.769 2.876 0.000) 6.446 2.771 ( -9.279 -5.181 0.000) 10.628 2.974 ( 3.949 -2.104 0.000) 4.474 3.087 ( 5.233 -3.135 0.000) 6.100 3.130 ( 4.479 4.388 0.000) 6.270 3.147 ( 3.254 2.392 0.000) 4.038 3.236 ( 2.515 -9.859 0.000) 10.175 3.434 ( -3.217 2.755 0.000) 4.235 3.485 ( -3.859 -2.712 0.000) 4.716 3.527 ( 0.650 6.498 0.000) 6.530 3.631 ( 2.363 -4.032 0.000) 4.673 3.814 ( 1.465 5.263 0.000) 5.463 3.932 ( -1.052 -5.813 0.000) 5.907 3.933 ( -2.154 5.340 0.000) 5.758 3.989 ( -2.369 1.263 0.000) 2.684 4.217 ( 4.454 3.917 0.000) 5.932 4.251 ( 2.067 0.900 0.000) 2.255 4.505 ( -4.661 26.999 0.000) 27.399 4.671 ( -0.953 41.900 0.000) 41.910 4.978 ( -3.512 -18.250 0.000) 18.585 5.351 ( -1.657 -9.779 0.000) 9.919 5.423 ( 3.787 4.551 0.000) 5.920 5.461 ( 1.388 -9.594 0.000) 9.694 5.509 ( 2.112 -3.467 0.000) 4.060 5.639 ( -0.139 -16.850 0.000) 16.850 5.955 ( 5.704 14.285 0.000) 15.382 6.323 ( 4.041 -20.089 0.000) 20.491 6.402 ( -1.926 38.116 0.000) 38.165 6.597 ( -3.726 21.589 0.000) 21.908 6.837 ( -5.749 35.302 0.000) 35.767 6.991 ( -8.522 -26.502 0.000) 27.839 7.615 ( 2.437 -61.088 0.000) 61.136 7.687 ( -3.251 -29.496 0.000) 29.675 8.090 ( 0.010 -7.719 0.000) 7.719 8.245 ( 2.705 -17.360 0.000) 17.569 8.511 ( -0.263 14.328 0.000) 14.330 8.730 ( -4.712 4.240 0.000) 6.339 8.732 ( -0.048 20.673 0.000) 20.673 8.808 ( -7.582 11.074 0.000) 13.421 8.838 ( 5.584 15.945 0.000) 16.895 9.205 ( -2.642 -19.331 0.000) 19.511 9.234 ( -5.292 -21.050 0.000) 21.705 9.297 ( 3.464 -20.919 0.000) 21.204 9.736 ( -16.374 7.258 0.000) 17.910 9.942 ( -21.205 -11.612 0.000) 24.176 11.316 ( 3.433 19.368 0.000) 19.670 11.535 ( 3.664 20.022 0.000) 20.355 11.574 ( 1.514 11.622 0.000) 11.721 11.588 ( -1.656 11.209 0.000) 11.330 11.744 ( 3.571 -8.782 0.000) 9.481 11.816 ( 1.991 -10.722 0.000) 10.905 11.891 ( 4.075 -15.934 0.000) 16.447 11.984 ( 1.818 -14.924 0.000) 15.034 12.755 ( 1.147 49.533 0.000) 49.547 12.868 ( -1.893 47.138 0.000) 47.176 13.689 ( 0.986 -43.635 0.000) 43.646 13.767 ( -0.480 -42.645 0.000) 42.648 14.666 ( 0.444 6.061 0.000) 6.078 14.774 ( 0.966 -5.015 0.000) 5.107 14.791 ( 6.594 2.057 0.000) 6.908 14.818 ( 3.643 -0.500 0.000) 3.678 14.892 ( 2.072 4.890 0.000) 5.311 15.030 ( 0.813 -9.617 0.000) 9.651 15.315 ( 3.596 4.300 0.000) 5.606 15.413 ( 1.546 -6.002 0.000) 6.198 15.763 ( 2.026 17.015 0.000) 17.135 16.111 ( 2.141 -17.403 0.000) 17.535 16.269 ( -13.499 16.841 0.000) 21.584 16.533 ( -9.202 -9.969 0.000) 13.567 16.709 ( 5.359 8.478 0.000) 10.030 16.872 ( 6.833 -8.417 0.000) 10.842 17.316 ( -5.787 7.197 0.000) 9.235 17.443 ( -12.029 -5.547 0.000) 13.246 17.504 ( -2.467 14.624 0.000) 14.830 17.672 ( 5.028 5.851 0.000) 7.715 17.787 ( 3.984 5.393 0.000) 6.705 17.928 ( -7.814 12.060 0.000) 14.370 18.030 ( 11.373 -10.450 0.000) 15.445 18.108 ( -4.471 -4.247 0.000) 6.167 18.489 ( -4.784 13.950 0.000) 14.748 18.784 ( -0.779 -13.300 0.000) 13.323 19.091 ( -1.499 3.301 0.000) 3.625 19.170 ( -0.059 -4.408 0.000) 4.409 19.212 ( -3.948 4.790 0.000) 6.207 19.382 ( -5.299 -13.206 0.000) 14.230 19.388 ( 4.250 5.810 0.000) 7.199 19.544 ( 6.588 -9.016 0.000) 11.166 20.066 ( -17.945 15.360 0.000) 23.621 20.290 ( -15.350 -6.908 0.000) 16.833 ======================= Grid point 21 (14/45) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 4.150 8.668 0.000) 9.610 1.438 ( 9.902 2.216 0.000) 10.147 1.460 ( 0.711 9.629 0.000) 9.656 1.514 ( 1.733 3.112 0.000) 3.562 1.583 ( 3.307 -0.423 0.000) 3.334 1.631 ( 6.316 -2.372 0.000) 6.747 1.742 ( -2.252 3.955 0.000) 4.551 1.798 ( -0.267 5.918 0.000) 5.924 2.010 ( -0.003 2.363 0.000) 2.363 2.014 ( 2.317 -7.812 0.000) 8.149 2.056 ( 4.997 -6.261 0.000) 8.011 2.095 ( -0.398 -5.994 0.000) 6.007 2.167 ( 3.935 5.517 0.000) 6.777 2.380 ( -4.534 -3.174 0.000) 5.535 2.382 ( -1.263 -12.359 0.000) 12.423 2.403 ( -3.380 -3.660 0.000) 4.982 2.654 ( 1.509 1.647 0.000) 2.234 2.694 ( 3.256 -1.751 0.000) 3.697 2.721 ( 1.857 4.188 0.000) 4.581 2.810 ( 5.462 -5.005 0.000) 7.409 2.935 ( 2.192 9.926 0.000) 10.165 3.036 ( 5.182 2.093 0.000) 5.589 3.163 ( -3.295 2.936 0.000) 4.414 3.184 ( -1.492 1.641 0.000) 2.219 3.233 ( 7.999 -4.256 0.000) 9.061 3.245 ( 1.480 -5.631 0.000) 5.822 3.377 ( -0.969 1.554 0.000) 1.832 3.379 ( -4.210 0.263 0.000) 4.218 3.572 ( 2.901 8.041 0.000) 8.548 3.703 ( 2.210 -5.147 0.000) 5.602 3.766 ( -5.430 3.254 0.000) 6.331 3.821 ( -7.074 -1.894 0.000) 7.323 3.932 ( 4.849 7.738 0.000) 9.132 3.991 ( 4.110 3.196 0.000) 5.207 4.291 ( -1.304 3.095 0.000) 3.358 4.313 ( -1.212 1.394 0.000) 1.847 4.412 ( 0.152 30.778 0.000) 30.779 4.639 ( -3.202 37.576 0.000) 37.712 4.951 ( 2.403 -19.649 0.000) 19.796 5.260 ( -6.951 -9.437 0.000) 11.721 5.487 ( 1.138 -6.647 0.000) 6.744 5.499 ( 3.487 2.344 0.000) 4.201 5.532 ( 0.176 -1.818 0.000) 1.826 5.622 ( -1.867 -15.467 0.000) 15.579 6.073 ( 6.243 14.273 0.000) 15.579 6.327 ( -5.322 22.814 0.000) 23.427 6.402 ( 4.020 -11.587 0.000) 12.265 6.548 ( -1.650 26.324 0.000) 26.376 6.750 ( -2.603 30.236 0.000) 30.348 6.821 ( -7.417 -14.976 0.000) 16.712 7.645 ( -0.610 -39.506 0.000) 39.511 7.650 ( 0.874 -59.336 0.000) 59.343 8.118 ( 3.311 0.700 0.000) 3.384 8.304 ( 3.675 -12.759 0.000) 13.278 8.429 ( -8.213 12.196 0.000) 14.703 8.601 ( -10.635 0.193 0.000) 10.637 8.694 ( 0.479 20.316 0.000) 20.322 8.742 ( 0.391 17.438 0.000) 17.443 8.960 ( 6.983 12.595 0.000) 14.401 9.149 ( -2.584 -22.925 0.000) 23.071 9.152 ( -2.146 -20.070 0.000) 20.184 9.351 ( 2.330 -19.740 0.000) 19.877 9.424 ( -15.227 0.543 0.000) 15.237 9.582 ( -12.713 -11.897 0.000) 17.412 11.397 ( 4.327 19.701 0.000) 20.171 11.544 ( -2.481 16.724 0.000) 16.907 11.594 ( 1.803 19.842 0.000) 19.923 11.603 ( 1.142 15.814 0.000) 15.855 11.809 ( 2.715 -11.845 0.000) 12.153 11.847 ( 0.908 -13.058 0.000) 13.089 11.962 ( 2.875 -16.434 0.000) 16.683 12.009 ( 0.517 -15.026 0.000) 15.035 12.774 ( 0.834 49.088 0.000) 49.095 12.827 ( -1.955 48.204 0.000) 48.244 13.710 ( 1.123 -44.227 0.000) 44.241 13.753 ( -0.879 -44.011 0.000) 44.019 14.686 ( 1.640 5.515 0.000) 5.754 14.792 ( 1.074 -5.497 0.000) 5.601 14.794 ( -2.799 3.388 0.000) 4.394 14.857 ( -0.676 -3.018 0.000) 3.093 15.024 ( 8.827 2.915 0.000) 9.296 15.111 ( 7.103 -6.763 0.000) 9.808 15.331 ( -2.830 2.884 0.000) 4.040 15.402 ( -3.420 -4.754 0.000) 5.856 15.833 ( 4.448 16.975 0.000) 17.548 16.043 ( -8.288 17.839 0.000) 19.670 16.171 ( 3.568 -16.379 0.000) 16.764 16.357 ( -7.296 -12.975 0.000) 14.886 16.829 ( 6.678 8.332 0.000) 10.678 16.999 ( 5.594 -9.533 0.000) 11.053 17.186 ( -9.448 0.354 0.000) 9.455 17.214 ( -7.708 -1.588 0.000) 7.870 17.487 ( 1.426 15.744 0.000) 15.809 17.726 ( 2.886 -7.155 0.000) 7.716 17.746 ( -9.423 15.567 0.000) 18.197 17.980 ( -7.687 -7.688 0.000) 10.872 17.988 ( 12.934 18.893 0.000) 22.896 18.289 ( 13.439 -9.371 0.000) 16.384 18.393 ( -5.510 19.419 0.000) 20.185 18.714 ( -6.252 -10.058 0.000) 11.842 19.074 ( -0.158 3.551 0.000) 3.554 19.138 ( -3.103 2.842 0.000) 4.208 19.171 ( 0.207 -6.124 0.000) 6.128 19.271 ( -5.258 -11.823 0.000) 12.939 19.479 ( 4.944 7.631 0.000) 9.093 19.675 ( 6.574 -11.001 0.000) 12.815 19.775 ( -11.209 12.629 0.000) 16.886 20.015 ( -11.649 -10.340 0.000) 15.577 ======================= Grid point 22 (15/45) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -0.320 9.605 0.000) 9.611 1.450 ( 0.320 9.605 0.000) 9.611 1.535 ( -0.020 0.923 0.000) 0.924 1.535 ( 0.020 0.923 0.000) 0.924 1.666 ( -2.357 3.243 0.000) 4.009 1.666 ( 2.357 3.243 0.000) 4.009 1.756 ( -1.436 -2.609 0.000) 2.978 1.756 ( 1.436 -2.609 0.000) 2.978 2.015 ( -0.744 3.211 0.000) 3.296 2.015 ( 0.744 3.211 0.000) 3.296 2.088 ( -0.000 -4.818 0.000) 4.818 2.088 ( 0.000 -4.818 0.000) 4.818 2.278 ( -3.544 -2.284 0.000) 4.216 2.278 ( 3.544 -2.284 0.000) 4.216 2.365 ( -0.005 -8.834 0.000) 8.834 2.365 ( 0.005 -8.834 0.000) 8.834 2.724 ( -1.250 5.479 0.000) 5.620 2.724 ( 1.250 5.479 0.000) 5.620 2.815 ( -1.423 -2.511 0.000) 2.886 2.815 ( 1.423 -2.511 0.000) 2.886 3.022 ( -7.914 1.530 0.000) 8.060 3.022 ( 7.914 1.530 0.000) 8.060 3.084 ( -4.148 -2.957 0.000) 5.094 3.084 ( 4.148 -2.957 0.000) 5.094 3.341 ( -0.539 1.641 0.000) 1.727 3.341 ( 0.539 1.641 0.000) 1.727 3.359 ( -1.076 -0.002 0.000) 1.076 3.359 ( 1.076 -0.002 0.000) 1.076 3.642 ( -1.300 5.567 0.000) 5.717 3.642 ( 1.300 5.567 0.000) 5.717 3.717 ( -0.253 -1.223 0.000) 1.249 3.717 ( 0.253 -1.223 0.000) 1.249 4.126 ( -7.993 6.180 0.000) 10.104 4.126 ( 7.993 6.180 0.000) 10.104 4.161 ( -9.339 4.583 0.000) 10.403 4.161 ( 9.339 4.583 0.000) 10.403 4.531 ( -4.605 29.670 0.000) 30.026 4.531 ( 4.605 29.670 0.000) 30.026 5.086 ( -5.564 -16.891 0.000) 17.784 5.086 ( 5.564 -16.891 0.000) 17.784 5.513 ( -0.748 -0.572 0.000) 0.941 5.513 ( 0.748 -0.572 0.000) 0.941 5.570 ( -0.336 -5.348 0.000) 5.358 5.570 ( 0.336 -5.348 0.000) 5.358 6.204 ( -2.906 15.474 0.000) 15.744 6.204 ( 2.906 15.474 0.000) 15.744 6.490 ( -2.851 5.205 0.000) 5.935 6.490 ( 2.851 5.205 0.000) 5.935 6.732 ( -0.303 12.762 0.000) 12.766 6.732 ( 0.303 12.762 0.000) 12.766 7.651 ( -0.518 -52.120 0.000) 52.122 7.651 ( 0.518 -52.120 0.000) 52.122 8.240 ( -2.841 8.891 0.000) 9.334 8.240 ( 2.841 8.891 0.000) 9.334 8.412 ( -2.987 -3.330 0.000) 4.473 8.412 ( 2.987 -3.330 0.000) 4.473 8.728 ( -0.736 17.145 0.000) 17.161 8.728 ( 0.736 17.145 0.000) 17.161 9.127 ( -0.001 -21.986 0.000) 21.986 9.127 ( 0.001 -21.986 0.000) 21.986 9.144 ( -10.145 5.626 0.000) 11.601 9.144 ( 10.145 5.626 0.000) 11.601 9.417 ( -2.334 -16.845 0.000) 17.006 9.417 ( 2.334 -16.845 0.000) 17.006 11.481 ( -3.503 18.976 0.000) 19.296 11.481 ( 3.503 18.976 0.000) 19.296 11.614 ( -0.017 19.218 0.000) 19.218 11.614 ( 0.017 19.218 0.000) 19.218 11.847 ( -0.847 -13.780 0.000) 13.806 11.847 ( 0.847 -13.780 0.000) 13.806 12.003 ( -0.597 -16.024 0.000) 16.035 12.003 ( 0.597 -16.024 0.000) 16.035 12.794 ( -0.208 49.034 0.000) 49.034 12.794 ( 0.208 49.034 0.000) 49.034 13.733 ( -0.260 -44.566 0.000) 44.567 13.733 ( 0.260 -44.566 0.000) 44.567 14.733 ( -2.101 4.425 0.000) 4.898 14.733 ( 2.101 4.425 0.000) 4.898 14.823 ( -1.750 -4.981 0.000) 5.280 14.823 ( 1.750 -4.981 0.000) 5.280 15.206 ( -7.544 2.677 0.000) 8.005 15.206 ( 7.544 2.677 0.000) 8.005 15.276 ( -4.567 -5.030 0.000) 6.794 15.276 ( 4.567 -5.030 0.000) 6.794 15.923 ( -1.666 16.847 0.000) 16.929 15.923 ( 1.666 16.847 0.000) 16.929 16.247 ( -1.153 -14.789 0.000) 14.834 16.247 ( 1.153 -14.789 0.000) 14.834 16.985 ( -3.101 5.054 0.000) 5.930 16.985 ( 3.101 5.054 0.000) 5.930 17.101 ( -0.919 -6.712 0.000) 6.775 17.101 ( 0.919 -6.712 0.000) 6.775 17.573 ( -6.606 16.598 0.000) 17.864 17.573 ( 6.606 16.598 0.000) 17.864 17.825 ( -5.474 -8.229 0.000) 9.883 17.825 ( 5.474 -8.229 0.000) 9.883 18.236 ( -5.099 19.928 0.000) 20.570 18.236 ( 5.099 19.928 0.000) 20.570 18.539 ( -6.281 -7.819 0.000) 10.029 18.539 ( 6.281 -7.819 0.000) 10.029 19.089 ( -1.156 2.262 0.000) 2.540 19.089 ( 1.156 2.262 0.000) 2.540 19.191 ( -1.050 -8.700 0.000) 8.763 19.191 ( 1.050 -8.700 0.000) 8.763 19.596 ( -2.742 9.468 0.000) 9.857 19.596 ( 2.742 9.468 0.000) 9.857 19.819 ( -3.943 -11.590 0.000) 12.242 19.819 ( 3.943 -11.590 0.000) 12.242 ======================= Grid point 45 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 0.000 19.996) 19.996 0.460 ( 0.000 0.000 22.283) 22.283 0.965 ( 0.000 0.000 47.297) 47.297 1.005 ( 0.000 0.000 8.702) 8.702 1.010 ( 0.000 0.000 8.998) 8.998 1.317 ( 0.000 0.000 -1.358) 1.358 1.490 ( 0.000 0.000 -4.608) 4.608 1.690 ( 0.000 0.000 -9.025) 9.025 1.697 ( 0.000 0.000 9.616) 9.616 1.737 ( 0.000 0.000 3.547) 3.547 2.009 ( 0.000 0.000 -9.283) 9.283 2.076 ( 0.000 0.000 -4.364) 4.364 2.182 ( 0.000 0.000 9.159) 9.159 2.295 ( 0.000 0.000 2.173) 2.173 2.412 ( 0.000 0.000 4.429) 4.429 2.415 ( 0.000 0.000 -0.516) 0.516 2.427 ( 0.000 0.000 2.229) 2.229 2.665 ( 0.000 0.000 1.338) 1.338 2.665 ( 0.000 0.000 -4.766) 4.766 2.854 ( 0.000 0.000 2.871) 2.871 2.875 ( 0.000 0.000 -0.655) 0.655 2.905 ( 0.000 0.000 -3.221) 3.221 2.929 ( 0.000 0.000 -9.039) 9.039 3.087 ( 0.000 0.000 -4.327) 4.327 3.142 ( 0.000 0.000 6.701) 6.701 3.290 ( 0.000 0.000 -13.187) 13.187 3.317 ( 0.000 0.000 -5.182) 5.182 3.417 ( 0.000 0.000 4.173) 4.173 3.497 ( 0.000 0.000 -7.484) 7.484 3.547 ( 0.000 0.000 -19.370) 19.370 3.594 ( 0.000 0.000 -1.350) 1.350 3.633 ( 0.000 0.000 -5.343) 5.343 3.768 ( 0.000 0.000 2.635) 2.635 3.939 ( 0.000 0.000 4.708) 4.708 3.978 ( 0.000 0.000 -2.046) 2.046 4.104 ( 0.000 0.000 -1.119) 1.119 4.183 ( 0.000 0.000 2.887) 2.887 4.311 ( 0.000 0.000 -0.271) 0.271 5.299 ( 0.000 0.000 0.454) 0.454 5.336 ( 0.000 0.000 -0.780) 0.780 5.370 ( 0.000 0.000 -0.510) 0.510 5.433 ( 0.000 0.000 3.085) 3.085 5.601 ( 0.000 0.000 2.877) 2.877 5.608 ( 0.000 0.000 0.712) 0.712 5.920 ( 0.000 0.000 -3.318) 3.318 6.073 ( 0.000 0.000 12.182) 12.182 6.433 ( 0.000 0.000 -14.237) 14.237 7.215 ( 0.000 0.000 -20.080) 20.080 7.316 ( 0.000 0.000 23.458) 23.458 7.623 ( 0.000 0.000 14.249) 14.249 8.037 ( 0.000 0.000 1.291) 1.291 8.103 ( 0.000 0.000 -3.950) 3.950 8.103 ( 0.000 0.000 -0.340) 0.340 8.368 ( 0.000 0.000 0.352) 0.352 8.515 ( 0.000 0.000 0.300) 0.300 8.560 ( 0.000 0.000 -6.756) 6.756 8.757 ( 0.000 0.000 28.767) 28.767 9.611 ( 0.000 0.000 0.451) 0.451 9.631 ( 0.000 0.000 0.163) 0.163 9.637 ( 0.000 0.000 0.750) 0.750 9.823 ( 0.000 0.000 -3.110) 3.110 10.155 ( 0.000 0.000 1.864) 1.864 10.313 ( 0.000 0.000 -2.069) 2.069 10.383 ( 0.000 0.000 -2.113) 2.113 10.400 ( 0.000 0.000 -2.544) 2.544 10.523 ( 0.000 0.000 -20.766) 20.766 11.139 ( 0.000 0.000 10.722) 10.722 11.162 ( 0.000 0.000 3.021) 3.021 11.493 ( 0.000 0.000 -5.193) 5.193 11.613 ( 0.000 0.000 -4.750) 4.750 11.985 ( 0.000 0.000 2.967) 2.967 12.070 ( 0.000 0.000 0.029) 0.029 12.123 ( 0.000 0.000 1.653) 1.653 12.255 ( 0.000 0.000 -1.201) 1.201 14.388 ( 0.000 0.000 0.259) 0.259 14.435 ( 0.000 0.000 -0.758) 0.758 14.600 ( 0.000 0.000 0.302) 0.302 14.685 ( 0.000 0.000 -1.579) 1.579 14.688 ( 0.000 0.000 0.434) 0.434 14.734 ( 0.000 0.000 -0.716) 0.716 14.918 ( 0.000 0.000 0.440) 0.440 15.014 ( 0.000 0.000 -1.701) 1.701 15.389 ( 0.000 0.000 3.794) 3.794 15.599 ( 0.000 0.000 -1.298) 1.298 15.705 ( 0.000 0.000 0.515) 0.515 15.801 ( 0.000 0.000 -1.534) 1.534 16.315 ( 0.000 0.000 4.183) 4.183 16.687 ( 0.000 0.000 -0.070) 0.070 16.738 ( 0.000 0.000 -4.665) 4.665 16.751 ( 0.000 0.000 -1.334) 1.334 16.841 ( 0.000 0.000 -0.047) 0.047 16.886 ( 0.000 0.000 -4.003) 4.003 17.349 ( 0.000 0.000 3.803) 3.803 17.539 ( 0.000 0.000 9.721) 9.721 17.776 ( 0.000 0.000 -8.254) 8.254 18.047 ( 0.000 0.000 0.329) 0.329 18.050 ( 0.000 0.000 1.957) 1.957 18.051 ( 0.000 0.000 -4.022) 4.022 18.796 ( 0.000 0.000 -0.018) 0.018 18.809 ( 0.000 0.000 -0.297) 0.297 19.187 ( 0.000 0.000 -0.113) 0.113 19.195 ( 0.000 0.000 -0.357) 0.357 19.304 ( 0.000 0.000 8.758) 8.758 19.473 ( 0.000 0.000 -0.115) 0.115 19.485 ( 0.000 0.000 1.601) 1.601 19.788 ( 0.000 0.000 4.239) 4.239 20.069 ( 0.000 0.000 -7.553) 7.553 20.192 ( 0.000 0.000 -5.272) 5.272 ======================= Grid point 46 (17/45) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 12.675 0.000 13.345) 18.405 0.658 ( 17.386 0.000 16.495) 23.965 1.019 ( 3.557 0.000 7.529) 8.327 1.154 ( 11.892 0.000 6.958) 13.778 1.324 ( 1.904 0.000 -1.715) 2.563 1.411 ( 31.897 0.000 29.069) 43.156 1.524 ( 3.520 0.000 -3.884) 5.242 1.697 ( -0.101 0.000 8.882) 8.883 1.748 ( 1.547 0.000 4.871) 5.110 1.766 ( 6.268 0.000 -8.394) 10.476 2.029 ( 2.146 0.000 -9.416) 9.658 2.057 ( -1.845 0.000 -3.730) 4.162 2.143 ( -2.904 0.000 7.840) 8.360 2.379 ( -2.025 0.000 5.131) 5.516 2.392 ( 5.211 0.000 -0.659) 5.252 2.414 ( 1.121 0.000 1.958) 2.256 2.474 ( 4.917 0.000 0.574) 4.951 2.629 ( -2.007 0.000 -6.488) 6.791 2.663 ( 0.618 0.000 2.787) 2.855 2.827 ( -6.433 0.000 -5.927) 8.747 2.886 ( 0.450 0.000 3.380) 3.410 2.932 ( 4.642 0.000 -2.797) 5.420 2.982 ( 3.926 0.000 -5.174) 6.495 3.018 ( -5.919 0.000 -8.442) 10.311 3.075 ( -4.498 0.000 5.555) 7.148 3.337 ( 3.035 0.000 -6.630) 7.291 3.369 ( 2.799 0.000 -6.510) 7.086 3.370 ( -0.720 0.000 -0.226) 0.755 3.474 ( -2.390 0.000 -6.883) 7.286 3.575 ( -1.653 0.000 -4.743) 5.022 3.605 ( -3.130 0.000 -3.824) 4.941 3.658 ( 2.474 0.000 -3.407) 4.210 3.792 ( 8.455 0.000 -6.899) 10.912 3.901 ( -3.745 0.000 4.340) 5.733 3.902 ( -6.946 0.000 -3.162) 7.632 4.030 ( -4.544 0.000 -0.097) 4.545 4.217 ( 2.349 0.000 0.447) 2.391 4.248 ( -5.856 0.000 -0.840) 5.916 5.167 ( -4.667 0.000 -0.507) 4.694 5.310 ( -5.490 0.000 -2.574) 6.063 5.351 ( 1.121 0.000 -1.396) 1.790 5.489 ( 5.393 0.000 4.206) 6.839 5.563 ( -3.526 0.000 1.041) 3.677 5.635 ( -0.118 0.000 3.679) 3.680 5.915 ( -0.007 0.000 1.677) 1.677 6.126 ( 3.981 0.000 11.687) 12.346 6.414 ( -1.366 0.000 -13.606) 13.674 7.244 ( -4.441 0.000 5.849) 7.344 7.352 ( 1.091 0.000 7.192) 7.274 7.570 ( -4.899 0.000 12.584) 13.504 8.036 ( 0.096 0.000 0.443) 0.453 8.105 ( -0.141 0.000 -4.183) 4.185 8.109 ( 1.174 0.000 -1.083) 1.597 8.331 ( -3.697 0.000 0.416) 3.720 8.370 ( -12.894 0.000 -2.055) 13.057 8.453 ( -5.896 0.000 0.755) 5.944 8.675 ( -2.228 0.000 20.192) 20.314 9.628 ( 0.079 0.000 -0.147) 0.167 9.656 ( 1.369 0.000 1.013) 1.703 9.665 ( 2.663 0.000 -3.090) 4.079 9.797 ( -1.675 0.000 -1.433) 2.205 10.158 ( 1.195 0.000 3.226) 3.440 10.285 ( -5.709 0.000 -7.240) 9.220 10.370 ( -6.704 0.000 -6.852) 9.586 10.404 ( 0.885 0.000 -3.308) 3.425 10.412 ( -3.113 0.000 -8.372) 8.932 11.006 ( -5.719 0.000 8.528) 10.268 11.277 ( 4.266 0.000 3.280) 5.381 11.449 ( -4.202 0.000 -5.136) 6.636 11.563 ( -4.230 0.000 -3.089) 5.237 12.035 ( 4.167 0.000 1.645) 4.480 12.084 ( 1.418 0.000 -0.108) 1.422 12.164 ( 3.670 0.000 1.507) 3.968 12.289 ( 2.956 0.000 -1.294) 3.227 14.437 ( 0.439 0.000 -0.796) 0.909 14.467 ( 7.055 0.000 -0.991) 7.124 14.592 ( -0.545 0.000 1.669) 1.756 14.678 ( -0.075 0.000 -0.481) 0.486 14.746 ( 5.137 0.000 -0.766) 5.193 14.754 ( 0.508 0.000 -2.450) 2.502 14.937 ( 2.436 0.000 0.679) 2.529 15.064 ( 4.514 0.000 -2.051) 4.958 15.385 ( -0.254 0.000 3.641) 3.650 15.581 ( -1.642 0.000 -1.334) 2.115 15.708 ( 0.354 0.000 0.377) 0.517 15.792 ( -0.848 0.000 -1.571) 1.785 16.295 ( -1.614 0.000 4.010) 4.323 16.619 ( -5.931 0.000 2.217) 6.332 16.742 ( -3.735 0.000 -1.659) 4.087 16.806 ( 9.298 0.000 -1.380) 9.399 16.900 ( 1.777 0.000 -0.868) 1.978 16.906 ( 7.237 0.000 -0.818) 7.283 17.299 ( -2.638 0.000 2.878) 3.905 17.700 ( -7.278 0.000 -6.214) 9.570 17.729 ( 6.555 0.000 -0.954) 6.624 17.994 ( -4.787 0.000 -3.226) 5.772 18.060 ( 1.140 0.000 1.586) 1.953 18.072 ( 1.217 0.000 1.532) 1.957 18.615 ( -15.153 0.000 1.164) 15.198 18.842 ( 1.806 0.000 -9.773) 9.938 19.134 ( -3.898 0.000 1.436) 4.154 19.173 ( -1.691 0.000 -0.646) 1.810 19.331 ( 1.772 0.000 5.755) 6.022 19.374 ( -4.596 0.000 2.698) 5.329 19.523 ( 2.194 0.000 0.614) 2.278 19.780 ( -0.309 0.000 8.614) 8.620 20.068 ( -2.378 0.000 -6.650) 7.062 20.197 ( 0.272 0.000 -3.972) 3.982 ======================= Grid point 47 (18/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 12.569 0.000 7.639) 14.708 1.045 ( 16.526 0.000 8.512) 18.589 1.123 ( 8.986 0.000 7.974) 12.014 1.336 ( 1.217 0.000 -3.222) 3.444 1.370 ( 7.817 0.000 2.209) 8.124 1.608 ( 2.562 0.000 -1.198) 2.828 1.732 ( 5.208 0.000 6.765) 8.537 1.794 ( 2.727 0.000 6.112) 6.693 1.863 ( 3.840 0.000 -5.120) 6.400 2.002 ( -3.514 0.000 -0.992) 3.652 2.104 ( 11.444 0.000 6.589) 13.206 2.108 ( 6.064 0.000 -4.791) 7.728 2.138 ( 20.672 0.000 13.536) 24.709 2.364 ( 0.693 0.000 2.809) 2.893 2.375 ( -0.143 0.000 -0.947) 0.958 2.568 ( 0.746 0.000 -5.030) 5.085 2.582 ( 10.136 0.000 -1.161) 10.203 2.611 ( 2.639 0.000 -1.690) 3.133 2.651 ( -3.869 0.000 1.509) 4.153 2.738 ( 0.027 0.000 0.110) 0.113 2.807 ( -6.901 0.000 -5.276) 8.687 2.920 ( -2.824 0.000 4.346) 5.183 2.996 ( 0.332 0.000 -2.230) 2.254 3.031 ( 0.078 0.000 -7.077) 7.077 3.040 ( 1.493 0.000 -5.079) 5.293 3.348 ( -2.693 0.000 -1.747) 3.210 3.376 ( -1.691 0.000 -4.470) 4.779 3.396 ( 2.778 0.000 1.083) 2.982 3.411 ( -4.026 0.000 0.002) 4.026 3.518 ( -3.154 0.000 2.262) 3.881 3.537 ( -0.242 0.000 -12.775) 12.777 3.706 ( -10.476 0.000 -3.987) 11.209 3.744 ( 3.261 0.000 -2.977) 4.415 3.815 ( -2.765 0.000 1.631) 3.210 3.976 ( -0.724 0.000 -0.787) 1.069 4.026 ( 11.276 0.000 -11.641) 16.207 4.096 ( -8.539 0.000 -1.618) 8.691 4.237 ( -1.109 0.000 -2.305) 2.558 5.122 ( -1.840 0.000 -3.442) 3.903 5.180 ( -6.748 0.000 -2.118) 7.073 5.358 ( -0.124 0.000 -2.059) 2.063 5.483 ( -3.663 0.000 -2.384) 4.370 5.624 ( 7.260 0.000 5.688) 9.222 5.647 ( 2.334 0.000 8.254) 8.578 5.924 ( 0.844 0.000 7.596) 7.643 6.199 ( 2.945 0.000 11.886) 12.245 6.376 ( -2.549 0.000 -10.385) 10.693 7.007 ( -17.342 0.000 11.413) 20.761 7.355 ( 0.758 0.000 10.156) 10.184 7.446 ( -6.677 0.000 7.298) 9.892 8.038 ( -1.294 0.000 -4.214) 4.408 8.057 ( -15.439 0.000 -2.874) 15.704 8.085 ( -1.406 0.000 -1.582) 2.117 8.138 ( -0.264 0.000 -0.180) 0.319 8.274 ( -3.210 0.000 -2.542) 4.095 8.307 ( -7.161 0.000 2.524) 7.592 8.732 ( 7.515 0.000 9.489) 12.105 9.633 ( 0.115 0.000 -0.515) 0.527 9.673 ( -0.821 0.000 0.462) 0.942 9.693 ( 0.281 0.000 -3.106) 3.118 9.778 ( -0.075 0.000 -0.043) 0.087 9.983 ( -17.118 0.000 -12.233) 21.040 10.194 ( 1.920 0.000 2.926) 3.500 10.314 ( -1.432 0.000 -0.778) 1.630 10.396 ( -0.244 0.000 -2.171) 2.185 10.414 ( 0.342 0.000 -2.628) 2.650 10.934 ( -1.260 0.000 6.793) 6.909 11.330 ( -7.339 0.000 -3.232) 8.019 11.331 ( 1.587 0.000 1.151) 1.960 11.477 ( -3.765 0.000 -2.463) 4.499 12.122 ( 3.878 0.000 0.209) 3.884 12.123 ( 2.209 0.000 -0.062) 2.210 12.250 ( 4.406 0.000 0.781) 4.475 12.349 ( 2.523 0.000 -1.380) 2.876 14.459 ( 1.786 0.000 -0.961) 2.028 14.585 ( -0.030 0.000 2.013) 2.014 14.587 ( 2.179 0.000 -4.325) 4.843 14.719 ( 2.726 0.000 -1.037) 2.917 14.765 ( 3.737 0.000 1.543) 4.043 14.870 ( 6.584 0.000 -0.816) 6.635 15.001 ( 3.326 0.000 -0.668) 3.393 15.165 ( 4.285 0.000 -3.108) 5.293 15.397 ( 1.872 0.000 3.274) 3.771 15.543 ( -1.622 0.000 -1.051) 1.933 15.726 ( 1.571 0.000 0.000) 1.571 15.770 ( -1.064 0.000 -1.515) 1.852 16.264 ( -1.143 0.000 3.719) 3.891 16.522 ( -3.621 0.000 -0.420) 3.645 16.597 ( -8.511 0.000 1.371) 8.621 16.963 ( 5.560 0.000 -4.634) 7.238 16.999 ( 6.725 0.000 0.239) 6.729 17.130 ( 12.168 0.000 -6.083) 13.604 17.256 ( -1.211 0.000 2.799) 3.050 17.522 ( -8.806 0.000 -2.024) 9.035 17.738 ( -3.227 0.000 1.610) 3.606 17.804 ( -12.982 0.000 3.741) 13.511 18.082 ( 0.391 0.000 0.519) 0.650 18.111 ( -0.579 0.000 -2.791) 2.850 18.323 ( -9.397 0.000 4.683) 10.499 18.816 ( -5.357 0.000 -10.641) 11.913 19.067 ( -2.196 0.000 1.652) 2.748 19.140 ( -1.614 0.000 -0.481) 1.684 19.335 ( 0.208 0.000 3.255) 3.261 19.367 ( 2.040 0.000 3.157) 3.759 19.536 ( -0.960 0.000 -0.207) 0.982 19.781 ( -0.003 0.000 -0.737) 0.737 19.989 ( -4.011 0.000 2.197) 4.573 20.190 ( -1.187 0.000 -2.140) 2.447 ======================= Grid point 48 (19/45) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 8.251 0.000 5.145) 9.723 1.171 ( 2.301 0.000 6.196) 6.609 1.352 ( 4.151 0.000 -3.153) 5.213 1.458 ( 0.731 0.000 -2.110) 2.233 1.509 ( 17.788 0.000 7.388) 19.261 1.650 ( 3.605 0.000 1.913) 4.081 1.815 ( 2.096 0.000 8.135) 8.401 1.852 ( -3.665 0.000 1.256) 3.874 1.874 ( 3.445 0.000 5.824) 6.767 1.927 ( -3.609 0.000 3.172) 4.805 2.201 ( 5.096 0.000 -3.340) 6.093 2.255 ( 6.615 0.000 0.680) 6.650 2.360 ( -1.621 0.000 -6.089) 6.301 2.368 ( 2.973 0.000 -1.722) 3.436 2.526 ( 2.435 0.000 1.502) 2.861 2.538 ( -0.759 0.000 -6.690) 6.733 2.556 ( -0.832 0.000 -1.510) 1.724 2.649 ( -4.442 0.000 -1.485) 4.684 2.714 ( 0.069 0.000 2.239) 2.240 2.742 ( -0.672 0.000 1.130) 1.314 2.891 ( 15.303 0.000 1.684) 15.396 2.905 ( 2.853 0.000 -2.510) 3.800 3.003 ( -1.165 0.000 -8.524) 8.603 3.027 ( 3.388 0.000 -3.392) 4.794 3.073 ( 1.728 0.000 -5.593) 5.854 3.276 ( -2.965 0.000 -1.347) 3.256 3.325 ( -3.806 0.000 -1.224) 3.998 3.359 ( 0.041 0.000 -0.376) 0.378 3.445 ( -10.841 0.000 -3.560) 11.411 3.446 ( -1.254 0.000 6.976) 7.087 3.476 ( 2.186 0.000 -0.589) 2.264 3.601 ( 3.858 0.000 -5.860) 7.016 3.764 ( -2.447 0.000 -3.506) 4.275 3.819 ( 2.664 0.000 -1.424) 3.021 3.942 ( -4.127 0.000 -4.071) 5.797 4.024 ( 4.575 0.000 0.801) 4.644 4.135 ( -7.102 0.000 -7.178) 10.098 4.191 ( 1.542 0.000 -5.916) 6.114 5.057 ( -4.822 0.000 2.021) 5.228 5.059 ( -3.784 0.000 0.420) 3.807 5.376 ( 1.933 0.000 -3.988) 4.432 5.437 ( -1.009 0.000 -5.472) 5.565 5.718 ( 3.915 0.000 9.258) 10.052 5.752 ( 4.471 0.000 6.664) 8.025 5.968 ( 4.661 0.000 10.849) 11.808 6.256 ( 3.403 0.000 10.335) 10.880 6.303 ( -5.208 0.000 -5.083) 7.277 6.634 ( -17.841 0.000 13.942) 22.643 7.334 ( -3.581 0.000 -0.651) 3.640 7.373 ( -0.129 0.000 -3.108) 3.111 7.773 ( -9.449 0.000 4.962) 10.673 7.913 ( -9.107 0.000 -2.904) 9.559 8.096 ( 1.412 0.000 0.661) 1.559 8.137 ( -0.298 0.000 -0.539) 0.616 8.213 ( -2.257 0.000 1.060) 2.494 8.216 ( -2.198 0.000 -2.164) 3.084 8.931 ( 11.369 0.000 3.455) 11.882 9.484 ( -15.138 0.000 -4.237) 15.720 9.656 ( 0.698 0.000 -0.771) 1.040 9.688 ( -0.615 0.000 -1.910) 2.007 9.785 ( 0.442 0.000 -0.033) 0.443 9.799 ( -1.659 0.000 -1.980) 2.584 10.222 ( 0.833 0.000 2.143) 2.300 10.273 ( -2.310 0.000 0.507) 2.365 10.403 ( 0.829 0.000 -2.010) 2.174 10.420 ( 0.173 0.000 -2.076) 2.083 10.953 ( 2.878 0.000 4.120) 5.026 11.175 ( -7.491 0.000 -1.263) 7.597 11.355 ( 1.024 0.000 0.189) 1.041 11.416 ( -2.364 0.000 -1.395) 2.745 12.165 ( 1.849 0.000 -0.063) 1.850 12.179 ( 1.682 0.000 -0.336) 1.715 12.328 ( 3.140 0.000 -0.109) 3.142 12.382 ( 0.599 0.000 -1.223) 1.362 14.507 ( 2.756 0.000 -1.561) 3.168 14.587 ( -1.096 0.000 -2.896) 3.097 14.596 ( 1.227 0.000 1.735) 2.125 14.701 ( -2.455 0.000 -0.863) 2.602 14.920 ( 7.944 0.000 0.043) 7.944 14.990 ( 4.843 0.000 -0.747) 4.901 15.060 ( 2.237 0.000 -1.546) 2.719 15.187 ( -2.557 0.000 -3.879) 4.646 15.463 ( 4.175 0.000 2.289) 4.762 15.535 ( 0.655 0.000 -0.075) 0.659 15.758 ( 0.014 0.000 -1.071) 1.071 15.762 ( 1.411 0.000 -0.284) 1.439 16.261 ( 1.025 0.000 3.664) 3.805 16.416 ( -6.813 0.000 1.299) 6.936 16.537 ( 3.965 0.000 -2.774) 4.839 16.966 ( -7.326 0.000 -12.911) 14.844 17.116 ( 3.781 0.000 -1.105) 3.939 17.221 ( -3.902 0.000 -6.910) 7.936 17.273 ( 3.175 0.000 6.016) 6.803 17.432 ( -2.453 0.000 7.528) 7.917 17.657 ( 4.951 0.000 4.462) 6.666 17.680 ( -1.040 0.000 0.260) 1.072 17.948 ( -10.674 0.000 -2.012) 10.862 18.052 ( -3.807 0.000 -0.997) 3.936 18.322 ( 4.153 0.000 3.414) 5.376 18.632 ( -11.474 0.000 -4.628) 12.372 19.057 ( 1.026 0.000 1.177) 1.562 19.111 ( -1.202 0.000 0.015) 1.202 19.364 ( 2.356 0.000 1.930) 3.046 19.426 ( 3.716 0.000 1.201) 3.905 19.498 ( -1.919 0.000 0.784) 2.073 19.724 ( -6.264 0.000 -3.659) 7.254 19.976 ( 3.005 0.000 3.556) 4.656 20.145 ( -3.304 0.000 -1.327) 3.560 ======================= Grid point 49 (20/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -1.647 0.000 4.546) 4.835 1.171 ( 1.647 0.000 4.546) 4.835 1.425 ( -3.046 0.000 -2.516) 3.951 1.425 ( 3.046 0.000 -2.516) 3.951 1.752 ( -3.628 0.000 2.067) 4.175 1.752 ( 3.628 0.000 2.067) 4.175 1.812 ( -9.937 0.000 7.817) 12.643 1.812 ( 9.937 0.000 7.817) 12.643 1.863 ( -0.940 0.000 6.450) 6.518 1.863 ( 0.940 0.000 6.450) 6.518 2.276 ( -0.334 0.000 -4.102) 4.116 2.276 ( 0.334 0.000 -4.102) 4.116 2.406 ( -1.264 0.000 -0.040) 1.265 2.406 ( 1.264 0.000 -0.040) 1.265 2.498 ( -0.354 0.000 -5.268) 5.280 2.498 ( 0.355 0.000 -5.268) 5.280 2.572 ( -1.244 0.000 -4.805) 4.963 2.572 ( 1.244 0.000 -4.805) 4.963 2.725 ( -0.027 0.000 2.130) 2.130 2.725 ( 0.027 0.000 2.130) 2.130 2.979 ( -0.539 0.000 -6.091) 6.115 2.979 ( 0.539 0.000 -6.091) 6.115 3.049 ( -0.896 0.000 -3.891) 3.993 3.049 ( 0.896 0.000 -3.891) 3.993 3.195 ( -9.995 0.000 -3.671) 10.647 3.195 ( 9.995 0.000 -3.671) 10.647 3.265 ( -0.841 0.000 -3.617) 3.714 3.265 ( 0.841 0.000 -3.617) 3.714 3.406 ( -0.643 0.000 6.040) 6.074 3.406 ( 0.643 0.000 6.040) 6.074 3.574 ( -3.105 0.000 -0.318) 3.121 3.574 ( 3.105 0.000 -0.318) 3.121 3.882 ( -1.164 0.000 -2.258) 2.540 3.882 ( 1.164 0.000 -2.258) 2.540 3.894 ( -13.275 0.000 -4.466) 14.006 3.894 ( 13.275 0.000 -4.466) 14.006 4.147 ( -5.225 0.000 -3.143) 6.098 4.147 ( 5.225 0.000 -3.143) 6.098 5.010 ( -0.046 0.000 3.349) 3.349 5.010 ( 0.046 0.000 3.349) 3.349 5.416 ( -0.928 0.000 -5.688) 5.763 5.416 ( 0.928 0.000 -5.688) 5.763 5.778 ( -0.197 0.000 8.479) 8.481 5.778 ( 0.197 0.000 8.479) 8.481 6.137 ( -7.501 0.000 4.811) 8.912 6.137 ( 7.501 0.000 4.811) 8.912 6.363 ( -6.157 0.000 11.043) 12.643 6.363 ( 6.157 0.000 11.043) 12.643 7.326 ( -0.209 0.000 -8.212) 8.215 7.326 ( 0.209 0.000 -8.212) 8.215 7.748 ( -0.936 0.000 5.624) 5.701 7.748 ( 0.936 0.000 5.624) 5.701 8.122 ( -0.121 0.000 -0.655) 0.666 8.122 ( 0.121 0.000 -0.655) 0.666 8.194 ( -0.000 0.000 -0.959) 0.959 8.194 ( 0.000 0.000 -0.959) 0.959 9.183 ( -13.579 0.000 -0.598) 13.593 9.183 ( 13.579 0.000 -0.598) 13.593 9.673 ( -0.305 0.000 -1.144) 1.184 9.673 ( 0.305 0.000 -1.144) 1.184 9.790 ( -0.001 0.000 -0.272) 0.272 9.790 ( 0.001 0.000 -0.272) 0.272 10.238 ( -0.991 0.000 1.181) 1.541 10.238 ( 0.991 0.000 1.181) 1.541 10.418 ( -0.071 0.000 -1.851) 1.852 10.418 ( 0.071 0.000 -1.851) 1.852 11.041 ( -5.559 0.000 1.198) 5.686 11.041 ( 5.559 0.000 1.198) 5.686 11.379 ( -0.254 0.000 -0.409) 0.482 11.379 ( 0.254 0.000 -0.409) 0.482 12.190 ( -0.240 0.000 -0.262) 0.355 12.190 ( 0.240 0.000 -0.262) 0.355 12.374 ( -0.940 0.000 -0.797) 1.232 12.374 ( 0.940 0.000 -0.797) 1.232 14.556 ( -1.225 0.000 -2.338) 2.640 14.556 ( 1.225 0.000 -2.338) 2.640 14.640 ( -2.462 0.000 1.078) 2.687 14.640 ( 2.462 0.000 1.078) 2.687 15.040 ( -0.247 0.000 -2.590) 2.602 15.040 ( 0.247 0.000 -2.590) 2.602 15.099 ( -3.170 0.000 -1.348) 3.445 15.099 ( 3.170 0.000 -1.348) 3.445 15.531 ( -0.584 0.000 0.897) 1.070 15.531 ( 0.584 0.000 0.897) 1.070 15.768 ( -0.017 0.000 -0.464) 0.464 15.768 ( 0.017 0.000 -0.464) 0.464 16.308 ( -1.080 0.000 3.226) 3.402 16.308 ( 1.080 0.000 3.226) 3.402 16.719 ( -13.022 0.000 -9.690) 16.232 16.719 ( 13.022 0.000 -9.690) 16.232 17.161 ( -0.345 0.000 -2.323) 2.348 17.161 ( 0.345 0.000 -2.323) 2.348 17.355 ( -3.403 0.000 9.294) 9.898 17.355 ( 3.403 0.000 9.294) 9.898 17.728 ( -4.956 0.000 -2.739) 5.662 17.728 ( 4.956 0.000 -2.739) 5.662 17.911 ( -8.045 0.000 -0.331) 8.052 17.911 ( 8.045 0.000 -0.331) 8.052 18.429 ( -6.910 0.000 0.359) 6.919 18.429 ( 6.910 0.000 0.359) 6.919 19.086 ( -1.349 0.000 0.523) 1.447 19.086 ( 1.349 0.000 0.523) 1.447 19.420 ( -1.641 0.000 0.139) 1.647 19.420 ( 1.641 0.000 0.139) 1.647 19.572 ( -7.331 0.000 1.121) 7.416 19.572 ( 7.331 0.000 1.121) 7.416 20.062 ( -2.980 0.000 -0.319) 2.997 20.062 ( 2.980 0.000 -0.319) 2.997 ======================= Grid point 54 (21/45) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 0.000 14.765 14.569) 20.743 0.872 ( 0.000 13.444 20.254) 24.310 1.112 ( 0.000 9.153 8.156) 12.259 1.123 ( 0.000 7.730 13.478) 15.537 1.332 ( 0.000 35.953 13.870) 38.536 1.389 ( 0.000 6.346 -0.351) 6.356 1.575 ( 0.000 6.887 -5.212) 8.637 1.620 ( 0.000 -6.719 10.803) 12.722 1.735 ( 0.000 -1.553 2.020) 2.548 1.936 ( 0.000 14.655 -9.219) 17.314 2.039 ( 0.000 0.857 -4.492) 4.573 2.061 ( 0.000 -1.143 -4.000) 4.160 2.240 ( 0.000 -3.140 1.289) 3.394 2.284 ( 0.000 12.015 7.726) 14.284 2.358 ( 0.000 -6.100 4.265) 7.443 2.433 ( 0.000 0.836 1.514) 1.730 2.471 ( 0.000 5.098 -2.506) 5.681 2.664 ( 0.000 2.692 2.064) 3.392 2.784 ( 0.000 -7.237 -5.046) 8.823 2.847 ( 0.000 -0.147 1.585) 1.592 2.858 ( 0.000 6.133 -2.194) 6.513 2.949 ( 0.000 2.673 0.280) 2.688 2.969 ( 0.000 2.662 -6.562) 7.082 3.096 ( 0.000 -1.316 -7.844) 7.953 3.217 ( 0.000 -8.564 -5.835) 10.363 3.335 ( 0.000 1.131 -12.771) 12.821 3.365 ( 0.000 4.900 -1.785) 5.215 3.429 ( 0.000 3.618 -4.066) 5.443 3.443 ( 0.000 -7.882 -1.978) 8.126 3.533 ( 0.000 -5.423 -12.471) 13.599 3.609 ( 0.000 4.004 -4.405) 5.953 3.729 ( 0.000 -3.280 0.544) 3.324 3.876 ( 0.000 35.383 -8.115) 36.302 3.949 ( 0.000 8.196 0.327) 8.202 4.060 ( 0.000 -2.723 -0.593) 2.787 4.100 ( 0.000 10.093 1.049) 10.148 4.178 ( 0.000 1.152 0.343) 1.202 4.309 ( 0.000 -0.356 -0.343) 0.495 5.263 ( 0.000 -3.425 0.083) 3.426 5.317 ( 0.000 -6.359 -0.860) 6.417 5.397 ( 0.000 4.113 -1.776) 4.480 5.491 ( 0.000 5.189 6.461) 8.287 5.541 ( 0.000 -5.039 -0.434) 5.058 5.732 ( 0.000 13.077 -1.503) 13.163 5.842 ( 0.000 -9.176 9.182) 12.981 5.986 ( 0.000 -7.712 10.561) 13.077 6.390 ( 0.000 -1.851 -9.590) 9.767 6.714 ( 0.000 -14.174 6.556) 15.617 7.019 ( 0.000 -18.970 20.818) 28.165 7.845 ( 0.000 13.966 15.410) 20.798 7.879 ( 0.000 -32.431 -3.512) 32.621 8.186 ( 0.000 13.116 0.430) 13.123 8.201 ( 0.000 8.009 0.505) 8.025 8.320 ( 0.000 11.623 0.998) 11.665 8.562 ( 0.000 18.334 2.527) 18.507 8.617 ( 0.000 -14.466 7.164) 16.143 8.721 ( 0.000 -13.857 18.728) 23.297 9.028 ( 0.000 -54.376 -2.981) 54.457 9.213 ( 0.000 -29.278 -1.532) 29.318 9.527 ( 0.000 -17.818 1.137) 17.854 9.629 ( 0.000 -6.370 1.367) 6.515 9.651 ( 0.000 -16.871 -0.142) 16.871 9.853 ( 0.000 3.270 -6.729) 7.481 10.502 ( 0.000 -2.542 -20.996) 21.149 10.979 ( 0.000 22.783 0.157) 22.783 11.029 ( 0.000 17.711 0.983) 17.738 11.190 ( 0.000 12.334 7.360) 14.363 11.583 ( 0.000 0.107 -1.901) 1.904 11.714 ( 0.000 47.076 1.918) 47.115 11.880 ( 0.000 6.361 -1.336) 6.500 11.954 ( 0.000 -9.970 1.167) 10.038 12.005 ( 0.000 15.587 -0.041) 15.587 12.040 ( 0.000 4.804 1.529) 5.041 12.164 ( 0.000 -9.087 -1.217) 9.168 14.316 ( 0.000 -17.958 0.324) 17.961 14.392 ( 0.000 -19.019 -1.601) 19.087 14.502 ( 0.000 -0.637 0.469) 0.791 14.567 ( 0.000 -0.061 -1.606) 1.607 14.685 ( 0.000 -0.736 0.753) 1.053 14.735 ( 0.000 -0.148 -0.610) 0.628 14.877 ( 0.000 0.516 3.208) 3.249 15.051 ( 0.000 3.352 -2.369) 4.105 15.341 ( 0.000 -13.891 2.731) 14.156 15.538 ( 0.000 -11.711 -2.319) 11.938 15.572 ( 0.000 5.429 3.711) 6.576 16.109 ( 0.000 10.831 -17.803) 20.839 16.456 ( 0.000 8.020 2.714) 8.467 16.648 ( 0.000 -2.266 -1.509) 2.722 16.731 ( 0.000 -1.704 -1.534) 2.293 16.738 ( 0.000 0.319 -2.637) 2.656 17.076 ( 0.000 20.171 0.206) 20.172 17.142 ( 0.000 19.677 -3.251) 19.944 17.442 ( 0.000 8.788 3.362) 9.409 17.578 ( 0.000 8.927 7.462) 11.635 17.820 ( 0.000 1.332 -4.029) 4.244 17.976 ( 0.000 -5.569 -0.385) 5.582 18.030 ( 0.000 -2.007 4.018) 4.491 18.111 ( 0.000 4.017 -2.456) 4.709 18.772 ( 0.000 -2.626 0.359) 2.650 18.805 ( 0.000 -3.252 -1.093) 3.431 19.179 ( 0.000 -0.642 -0.008) 0.642 19.201 ( 0.000 0.378 -0.640) 0.743 19.303 ( 0.000 -4.821 4.875) 6.856 19.317 ( 0.000 -0.433 6.638) 6.652 19.432 ( 0.000 -4.098 -0.353) 4.113 19.802 ( 0.000 -16.779 -4.378) 17.341 20.305 ( 0.000 23.657 -27.519) 36.290 20.381 ( 0.000 9.622 -8.716) 12.983 ======================= Grid point 55 (22/45) ======================= q-point: ( 0.12 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 13.035 11.139 13.312) 21.707 0.968 ( 6.481 17.117 6.535) 19.435 1.132 ( 2.430 10.743 6.942) 13.020 1.280 ( 9.834 7.862 8.621) 15.259 1.369 ( 1.984 4.364 0.555) 4.826 1.548 ( 5.572 5.576 2.813) 8.369 1.619 ( 17.648 17.773 12.039) 27.789 1.665 ( 3.639 -4.014 10.810) 12.092 1.729 ( -0.056 0.659 4.047) 4.101 1.930 ( 0.368 7.409 -8.023) 10.927 2.034 ( -0.631 -0.717 -3.084) 3.228 2.100 ( 2.629 2.767 -5.641) 6.811 2.255 ( 1.630 8.149 4.273) 9.345 2.299 ( -0.037 0.927 1.648) 1.892 2.321 ( -1.565 -7.046 4.036) 8.269 2.437 ( 2.519 0.761 -0.017) 2.632 2.527 ( 2.263 3.508 -2.316) 4.774 2.620 ( -1.675 0.073 1.590) 2.310 2.799 ( -2.485 3.903 -1.394) 4.833 2.850 ( 0.713 -2.290 -3.334) 4.107 2.868 ( -2.890 0.747 -3.795) 4.828 2.931 ( 2.634 1.488 2.217) 3.750 2.980 ( -0.064 0.540 -1.741) 1.824 3.025 ( -3.617 0.574 -8.820) 9.550 3.168 ( -2.579 -0.108 -4.724) 5.383 3.311 ( -2.303 -2.247 -7.770) 8.410 3.371 ( 1.326 -3.731 -1.493) 4.232 3.445 ( 1.641 0.765 -6.792) 7.030 3.501 ( 2.399 0.968 -3.249) 4.153 3.545 ( -3.931 2.155 -1.081) 4.612 3.634 ( 4.833 -1.861 -8.823) 10.231 3.761 ( -0.020 6.412 -4.826) 8.025 3.803 ( 0.593 20.003 -3.164) 20.260 3.893 ( -3.599 6.432 -0.525) 7.389 4.037 ( -5.894 10.939 -0.169) 12.427 4.074 ( 1.435 6.462 -0.653) 6.651 4.215 ( 0.561 1.511 0.036) 1.613 4.264 ( -2.990 0.608 -0.367) 3.073 5.162 ( -3.636 -0.240 -1.775) 4.053 5.260 ( -4.457 -5.513 -1.532) 7.253 5.401 ( -0.122 3.240 -1.964) 3.791 5.555 ( 5.217 4.525 5.201) 8.645 5.568 ( 0.286 -2.410 0.216) 2.437 5.716 ( -0.292 13.700 -0.769) 13.724 5.932 ( 3.300 -0.615 5.755) 6.663 6.027 ( 3.897 -10.000 7.942) 13.352 6.392 ( 0.149 -0.078 -8.765) 8.766 6.792 ( 1.709 -23.373 7.704) 24.669 7.000 ( -1.533 -20.501 17.497) 26.996 7.780 ( -8.263 -23.053 0.070) 24.489 7.814 ( -3.794 5.673 10.738) 12.723 8.194 ( 0.951 11.771 -0.059) 11.810 8.227 ( 2.386 7.874 -1.583) 8.378 8.295 ( -1.717 13.521 1.117) 13.675 8.492 ( -5.323 12.792 2.525) 14.084 8.598 ( -1.142 -0.201 7.929) 8.014 8.713 ( -0.194 -13.865 13.578) 19.407 9.083 ( 0.241 -46.958 -6.079) 47.350 9.173 ( -1.832 -40.966 -1.851) 41.048 9.543 ( 1.009 -14.864 -0.199) 14.900 9.616 ( -1.045 -8.828 0.159) 8.891 9.650 ( -0.361 -16.857 0.811) 16.880 9.799 ( -4.100 -1.677 -4.387) 6.235 10.347 ( -14.086 -3.483 -18.180) 23.261 10.990 ( 0.764 19.117 1.678) 19.206 11.055 ( 1.966 22.114 0.717) 22.213 11.163 ( -1.650 18.436 4.612) 19.075 11.510 ( -5.854 3.879 -2.175) 7.352 11.719 ( 0.906 38.082 1.460) 38.121 11.924 ( 0.070 22.871 -2.134) 22.970 11.968 ( 3.301 -7.270 0.375) 7.993 12.007 ( 0.647 8.178 0.915) 8.255 12.071 ( 3.573 -8.947 1.575) 9.762 12.215 ( 3.684 -4.381 -1.531) 5.926 14.324 ( 0.693 -19.870 -0.838) 19.900 14.419 ( 1.622 -22.092 -0.391) 22.155 14.529 ( 2.222 4.504 -1.414) 5.218 14.592 ( 3.178 0.711 1.337) 3.520 14.729 ( 4.367 -1.087 -0.580) 4.538 14.756 ( 1.813 -0.029 -1.971) 2.678 14.885 ( 0.774 -0.992 2.902) 3.163 15.099 ( 4.165 2.280 -2.667) 5.446 15.334 ( -0.603 -13.831 2.140) 14.009 15.541 ( -0.466 -7.617 -0.011) 7.631 15.556 ( -0.360 2.372 2.084) 3.178 15.999 ( -8.976 16.236 -12.950) 22.624 16.465 ( 0.565 8.972 2.277) 9.274 16.551 ( -5.138 -5.148 5.915) 9.375 16.726 ( -2.607 -1.153 -3.092) 4.206 16.802 ( 6.893 -1.915 -1.676) 7.347 17.119 ( 3.748 19.672 0.077) 20.025 17.124 ( -0.201 17.483 -0.765) 17.501 17.398 ( -2.889 9.242 2.405) 9.977 17.647 ( 0.431 1.144 -0.062) 1.223 17.806 ( -1.780 3.052 -2.277) 4.203 17.958 ( -3.285 -4.071 -0.317) 5.241 18.029 ( 0.952 -1.745 0.463) 2.041 18.099 ( 0.235 2.774 1.838) 3.335 18.600 ( -11.487 -0.446 1.051) 11.543 18.880 ( 2.038 -1.372 -5.608) 6.122 19.126 ( -3.478 -0.521 0.941) 3.640 19.186 ( -1.927 0.927 -1.309) 2.507 19.279 ( -1.103 -4.652 3.101) 5.699 19.327 ( 1.022 0.048 5.193) 5.293 19.519 ( 5.909 -3.639 -0.826) 6.988 19.769 ( -2.703 -17.951 -3.879) 18.563 20.030 ( -15.142 18.697 -5.612) 24.705 20.401 ( -3.437 8.526 -9.142) 12.964 ======================= Grid point 56 (23/45) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 13.113 13.678 5.535) 19.740 1.107 ( 11.305 8.126 5.283) 14.892 1.203 ( 4.409 9.066 6.684) 12.096 1.362 ( 2.025 4.398 -2.224) 5.329 1.458 ( 3.651 5.287 1.343) 6.565 1.612 ( 2.755 0.846 0.363) 2.904 1.739 ( 4.102 -3.822 8.206) 9.938 1.772 ( 4.618 3.797 8.732) 10.583 1.935 ( 0.377 5.478 -4.574) 7.146 2.010 ( -1.725 0.004 -2.075) 2.698 2.084 ( 13.469 -2.068 7.444) 15.528 2.191 ( 7.998 -2.149 0.355) 8.290 2.257 ( -1.126 -0.603 1.506) 1.975 2.322 ( 4.665 4.849 2.014) 7.023 2.380 ( 8.522 3.723 0.659) 9.324 2.505 ( -0.069 -4.198 -5.708) 7.086 2.549 ( 5.299 -3.689 0.094) 6.458 2.633 ( 1.160 0.845 2.558) 2.933 2.729 ( -6.877 3.093 -5.456) 9.307 2.744 ( -1.576 5.049 1.566) 5.516 2.825 ( -3.902 -2.807 -1.074) 4.926 2.942 ( 0.434 -0.106 -0.370) 0.579 3.011 ( 1.575 4.396 -1.849) 5.022 3.040 ( 2.894 0.702 -2.957) 4.197 3.141 ( -0.551 7.732 -9.467) 12.235 3.280 ( -0.276 -4.364 -2.745) 5.163 3.386 ( -2.290 -1.599 -1.517) 3.178 3.428 ( -3.205 0.696 -0.880) 3.395 3.499 ( 4.221 -0.204 -5.376) 6.837 3.516 ( -2.774 5.252 -4.440) 7.415 3.674 ( -1.731 1.111 -5.925) 6.271 3.701 ( -3.196 19.772 -0.441) 20.033 3.837 ( 1.490 7.947 0.812) 8.126 3.883 ( -6.414 8.669 0.024) 10.784 3.983 ( 5.520 0.258 -10.717) 12.057 4.096 ( -0.954 10.087 -1.083) 10.190 4.145 ( -0.664 6.622 -0.759) 6.698 4.260 ( -0.309 1.669 -1.510) 2.271 5.127 ( -1.428 -0.022 -3.733) 3.997 5.175 ( -3.302 -1.492 -2.412) 4.353 5.390 ( -0.576 2.836 -2.469) 3.804 5.541 ( -2.202 0.840 1.149) 2.622 5.671 ( 4.818 7.805 2.324) 9.462 5.762 ( 5.430 12.406 5.994) 14.809 5.960 ( 0.513 2.188 9.628) 9.887 6.095 ( 2.330 -8.169 2.987) 9.004 6.390 ( -0.614 3.406 -4.693) 5.832 6.679 ( -11.568 -23.036 12.804) 28.782 6.966 ( -1.846 -22.685 9.272) 24.576 7.560 ( -12.436 -27.778 -2.588) 30.545 7.739 ( -3.041 12.902 9.312) 16.199 8.188 ( -2.645 5.896 -2.222) 6.833 8.244 ( 0.964 13.325 1.119) 13.407 8.324 ( 2.896 15.024 -2.311) 15.474 8.369 ( -6.828 12.083 1.301) 13.940 8.563 ( -4.212 7.168 2.359) 8.642 8.715 ( 1.611 -2.342 12.100) 12.430 8.995 ( -4.467 -49.399 -2.679) 49.673 9.189 ( 1.372 -54.208 -4.637) 54.424 9.541 ( -1.290 -13.796 -1.598) 13.948 9.596 ( -1.042 -11.336 -0.738) 11.407 9.633 ( -0.965 -18.026 0.074) 18.052 9.730 ( -2.834 -11.222 -0.900) 11.610 10.006 ( -17.593 -4.867 -12.096) 21.898 11.004 ( 0.756 17.800 3.536) 18.164 11.089 ( 1.269 27.686 0.473) 27.720 11.156 ( 0.959 23.131 1.072) 23.176 11.386 ( -6.050 7.135 -2.166) 9.603 11.744 ( 1.348 34.723 0.605) 34.755 11.896 ( -1.792 34.267 -1.124) 34.332 12.016 ( 2.191 -8.945 0.520) 9.224 12.073 ( 3.660 -0.815 -0.523) 3.786 12.153 ( 4.105 -9.342 0.841) 10.239 12.277 ( 2.158 -4.630 -1.667) 5.373 14.343 ( 1.135 -20.254 -1.341) 20.330 14.433 ( -0.080 -22.420 -1.032) 22.444 14.554 ( 1.126 3.532 0.568) 3.751 14.712 ( 5.508 0.964 -2.685) 6.203 14.779 ( 2.194 1.508 0.527) 2.714 14.857 ( 6.545 -0.797 -0.568) 6.618 14.914 ( 2.436 -4.146 1.726) 5.109 15.182 ( 3.152 -3.022 -4.267) 6.105 15.322 ( -0.538 -11.562 -0.428) 11.583 15.516 ( -0.761 -0.234 2.251) 2.388 15.589 ( 2.966 -2.361 2.189) 4.377 15.823 ( -7.688 14.812 -5.577) 17.595 16.451 ( -1.360 -5.483 3.271) 6.528 16.514 ( 0.419 9.566 1.726) 9.729 16.627 ( -5.849 0.724 -1.371) 6.051 16.943 ( 5.457 -4.383 -6.163) 9.326 17.158 ( 3.446 11.734 1.229) 12.292 17.219 ( 3.622 13.410 0.207) 13.892 17.365 ( 1.284 8.601 -0.541) 8.713 17.561 ( -5.606 4.106 2.002) 7.232 17.692 ( -11.184 0.312 -2.398) 11.442 17.853 ( -4.269 2.115 4.357) 6.456 18.074 ( 1.735 1.232 -2.310) 3.141 18.127 ( 0.764 -0.190 -0.580) 0.977 18.376 ( -7.699 4.738 5.179) 10.418 18.864 ( -4.049 1.140 -7.666) 8.744 19.065 ( -2.170 0.149 1.259) 2.513 19.146 ( -1.915 0.723 -0.902) 2.237 19.275 ( 0.713 -4.197 2.224) 4.803 19.351 ( 1.434 -0.883 1.830) 2.487 19.580 ( -1.204 -1.571 -3.923) 4.394 19.729 ( -2.202 -12.083 -1.880) 12.425 19.821 ( -3.734 2.157 4.534) 6.257 20.284 ( -7.156 2.737 -3.216) 8.309 ======================= Grid point 57 (24/45) ======================= q-point: ( 0.38 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 3.921 10.946 2.790) 11.957 1.263 ( 2.420 9.498 4.726) 10.881 1.380 ( 5.073 4.075 -1.979) 6.801 1.456 ( 3.742 0.706 0.906) 3.915 1.549 ( 11.229 3.523 2.674) 12.069 1.660 ( 2.784 0.318 4.476) 5.280 1.805 ( 1.726 -0.900 5.551) 5.883 1.851 ( 1.619 1.482 9.997) 10.235 1.918 ( -2.045 4.590 -0.300) 5.034 1.978 ( -0.247 3.655 1.398) 3.921 2.200 ( 3.233 -7.150 -2.927) 8.375 2.233 ( -1.335 -3.404 -0.167) 3.660 2.327 ( 4.155 -7.616 1.379) 8.784 2.430 ( 1.433 -2.621 -1.320) 3.266 2.487 ( 4.513 5.276 -7.139) 9.958 2.514 ( -2.266 -6.841 -2.265) 7.554 2.546 ( -0.406 -3.026 -2.231) 3.782 2.609 ( -3.881 0.131 -2.505) 4.621 2.706 ( -4.425 0.605 1.034) 4.584 2.785 ( 5.370 5.014 0.824) 7.393 2.888 ( 9.571 -1.055 -1.127) 9.695 2.971 ( 4.627 1.184 -2.099) 5.217 3.047 ( 1.837 7.415 -4.318) 8.775 3.091 ( 0.842 3.245 -1.746) 3.780 3.147 ( 1.820 8.951 -9.218) 12.977 3.283 ( -2.191 -0.016 -1.906) 2.904 3.328 ( 1.991 1.939 1.422) 3.121 3.371 ( -4.411 2.702 -5.156) 7.304 3.416 ( -4.474 -1.024 2.390) 5.175 3.562 ( -1.526 4.118 -5.625) 7.137 3.621 ( -5.085 12.058 -0.302) 13.090 3.697 ( 8.997 10.254 -1.482) 13.722 3.782 ( -3.262 7.840 -2.474) 8.845 3.888 ( -2.402 2.519 1.934) 3.982 3.934 ( 0.011 6.480 -1.529) 6.658 4.128 ( 1.360 11.169 -3.585) 11.809 4.201 ( -1.076 6.216 -3.949) 7.442 4.230 ( 0.370 3.215 -3.561) 4.812 5.092 ( -1.287 0.619 0.041) 1.429 5.121 ( -2.531 6.059 -0.495) 6.585 5.399 ( 1.413 1.761 -5.388) 5.842 5.499 ( -1.606 4.565 -0.318) 4.850 5.754 ( 3.546 7.648 2.663) 8.841 5.883 ( 5.065 3.993 12.910) 14.431 5.983 ( 2.152 8.326 8.372) 12.002 6.130 ( 1.555 -8.816 1.608) 9.096 6.342 ( -6.716 2.808 5.237) 8.967 6.420 ( -9.451 -14.982 9.889) 20.288 6.932 ( -1.286 -22.721 -1.820) 22.830 7.321 ( -10.025 -25.417 0.246) 27.324 7.719 ( 1.297 13.376 2.125) 13.605 8.128 ( -3.652 7.559 -1.959) 8.621 8.206 ( -6.527 7.550 3.136) 10.462 8.247 ( -3.360 13.280 -1.576) 13.789 8.358 ( 0.900 17.208 -1.127) 17.268 8.463 ( -2.553 15.226 0.465) 15.445 8.798 ( 5.366 -14.227 8.289) 17.318 8.946 ( -1.616 -51.581 1.203) 51.620 9.227 ( 3.029 -46.958 -4.764) 47.296 9.504 ( -3.036 -14.931 -2.586) 15.454 9.565 ( -2.477 -15.646 -0.453) 15.847 9.590 ( -8.576 -20.753 -4.125) 22.831 9.628 ( -1.576 -14.052 -2.652) 14.386 9.777 ( -3.246 -9.081 -0.270) 9.647 11.028 ( 1.642 21.592 2.085) 21.755 11.104 ( 0.110 29.253 0.170) 29.254 11.184 ( 1.456 21.612 0.851) 21.677 11.278 ( -4.284 10.988 -0.984) 11.835 11.767 ( 0.772 37.001 -0.823) 37.018 11.869 ( -0.799 37.612 1.094) 37.636 12.065 ( 2.457 -9.779 -0.037) 10.083 12.119 ( 0.890 -2.796 -0.937) 3.080 12.227 ( 3.081 -9.727 -0.232) 10.206 12.299 ( -0.008 -6.803 -1.413) 6.948 14.368 ( 1.297 -20.242 -1.634) 20.349 14.424 ( -0.658 -21.009 -1.158) 21.051 14.591 ( 2.566 2.565 0.670) 3.689 14.726 ( -2.158 2.255 -0.952) 3.263 14.856 ( 3.428 -5.282 -2.374) 6.729 14.965 ( 2.864 -5.135 0.810) 5.935 15.002 ( 6.511 -0.081 1.016) 6.590 15.211 ( -0.483 -3.814 -5.495) 6.706 15.301 ( -1.373 -11.373 -4.256) 12.221 15.517 ( 0.162 -5.258 0.400) 5.275 15.650 ( 1.356 0.644 3.503) 3.811 15.719 ( -1.000 13.180 1.508) 13.303 16.421 ( -1.901 -7.989 -0.026) 8.212 16.479 ( -3.281 5.449 -0.210) 6.365 16.621 ( 5.707 10.003 -1.092) 11.568 16.987 ( -1.771 0.638 -9.249) 9.438 17.197 ( -0.346 3.837 -0.049) 3.852 17.234 ( 0.121 4.387 0.763) 4.455 17.363 ( -3.049 5.688 0.661) 6.487 17.428 ( -11.486 0.352 4.165) 12.223 17.616 ( 9.899 11.716 0.747) 15.356 17.826 ( 1.944 4.240 2.352) 5.224 18.024 ( -8.622 6.245 -2.322) 10.896 18.062 ( -2.843 2.995 -1.387) 4.356 18.390 ( 5.760 5.005 5.002) 9.124 18.719 ( -9.409 5.752 -3.498) 11.569 19.052 ( 0.787 -0.187 1.060) 1.334 19.111 ( -1.490 0.152 -0.125) 1.503 19.304 ( 2.164 -5.637 1.044) 6.128 19.386 ( 1.570 -2.450 -1.146) 3.128 19.515 ( -3.397 -3.892 0.617) 5.203 19.633 ( -5.363 -2.398 -0.483) 5.894 19.868 ( 4.705 -8.881 0.600) 10.068 20.140 ( -6.709 -2.616 -0.509) 7.219 ======================= Grid point 58 (25/45) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 0.000 8.440 2.663) 8.850 1.286 ( 0.000 9.288 3.125) 9.799 1.443 ( 0.000 2.628 -1.799) 3.184 1.453 ( -0.000 3.863 -2.119) 4.406 1.701 ( 0.000 -1.653 5.132) 5.391 1.770 ( -0.000 -0.856 8.567) 8.609 1.793 ( 0.000 -1.553 5.504) 5.719 1.828 ( -0.000 3.468 1.659) 3.845 1.898 ( 0.000 4.449 5.712) 7.240 1.975 ( 0.000 6.164 4.780) 7.800 2.206 ( 0.000 -5.168 -2.336) 5.671 2.274 ( -0.000 -7.399 -3.662) 8.256 2.324 ( 0.000 -8.142 -3.129) 8.723 2.424 ( 0.000 -11.063 0.244) 11.066 2.504 ( -0.000 -1.901 -2.130) 2.855 2.521 ( 0.000 3.463 0.761) 3.546 2.560 ( 0.000 -0.723 -3.531) 3.604 2.581 ( 0.000 4.366 -4.914) 6.574 2.637 ( 0.000 1.303 -5.596) 5.746 2.857 ( 0.000 1.717 -2.496) 3.030 3.021 ( 0.000 3.831 -6.557) 7.595 3.024 ( -0.000 0.271 -0.003) 0.271 3.051 ( -0.000 1.859 -3.159) 3.666 3.068 ( 0.000 3.199 -3.189) 4.517 3.187 ( 0.000 2.400 -5.120) 5.655 3.239 ( 0.000 8.245 -7.080) 10.868 3.275 ( 0.000 1.753 -2.676) 3.199 3.370 ( 0.000 5.884 -1.834) 6.163 3.438 ( 0.000 3.002 7.517) 8.094 3.547 ( 0.000 1.384 -6.067) 6.223 3.555 ( 0.000 12.108 5.243) 13.194 3.702 ( 0.000 3.341 -1.542) 3.680 3.849 ( 0.000 8.159 -2.695) 8.593 3.866 ( 0.000 8.901 -1.078) 8.966 3.994 ( 0.000 5.276 -1.212) 5.414 4.042 ( 0.000 7.830 -1.178) 7.918 4.217 ( 0.000 4.917 -2.562) 5.544 4.219 ( -0.000 9.353 -2.665) 9.726 5.083 ( -0.000 3.648 1.427) 3.917 5.087 ( 0.000 8.509 1.650) 8.668 5.421 ( 0.000 0.765 -7.753) 7.791 5.482 ( 0.000 5.092 -0.606) 5.128 5.796 ( 0.000 8.109 1.896) 8.328 5.954 ( 0.000 -10.195 12.441) 16.085 6.015 ( 0.000 16.065 7.989) 17.942 6.139 ( 0.000 -7.587 16.016) 17.722 6.205 ( 0.000 -7.775 1.545) 7.927 6.355 ( 0.000 1.105 4.936) 5.058 6.919 ( 0.000 -22.470 -9.257) 24.302 7.209 ( 0.000 -23.971 3.735) 24.260 7.756 ( 0.000 14.097 -5.412) 15.100 8.041 ( 0.000 11.671 8.295) 14.319 8.158 ( 0.000 1.453 -3.607) 3.888 8.196 ( 0.000 11.957 -0.894) 11.990 8.373 ( 0.000 17.887 -0.401) 17.891 8.446 ( 0.000 16.174 0.260) 16.176 8.891 ( 0.000 -37.670 4.920) 37.990 8.898 ( -0.000 -33.549 4.163) 33.807 9.321 ( -0.000 -31.243 -5.219) 31.676 9.358 ( 0.000 -26.868 -4.099) 27.179 9.512 ( 0.000 -18.687 -1.463) 18.744 9.553 ( 0.000 -19.155 -1.377) 19.205 9.621 ( 0.000 -13.739 -2.516) 13.967 9.756 ( 0.000 -12.331 1.961) 12.486 11.055 ( 0.000 25.436 -0.233) 25.437 11.097 ( 0.000 27.025 1.334) 27.058 11.205 ( 0.000 16.323 0.061) 16.323 11.227 ( 0.000 17.386 0.749) 17.402 11.774 ( 0.000 39.058 -1.788) 39.099 11.861 ( 0.000 37.650 2.555) 37.736 12.101 ( 0.000 -7.512 -0.965) 7.574 12.117 ( 0.000 -5.794 -0.386) 5.806 12.269 ( -0.000 -8.460 -1.417) 8.578 12.286 ( 0.000 -9.022 -0.545) 9.038 14.386 ( 0.000 -20.477 -2.184) 20.594 14.414 ( 0.000 -20.230 -0.674) 20.241 14.640 ( 0.000 1.700 -0.644) 1.818 14.679 ( -0.000 3.046 1.529) 3.408 14.894 ( 0.000 -7.390 -3.274) 8.083 14.988 ( 0.000 -9.572 0.966) 9.620 15.131 ( 0.000 2.136 -2.030) 2.946 15.140 ( -0.000 2.794 -1.851) 3.351 15.297 ( 0.000 -14.849 -7.842) 16.793 15.509 ( 0.000 -11.836 -0.390) 11.842 15.651 ( 0.000 7.519 1.526) 7.672 15.738 ( 0.000 8.883 7.155) 11.407 16.395 ( 0.000 -6.069 -1.573) 6.269 16.446 ( 0.000 5.192 1.067) 5.301 16.735 ( 0.000 1.860 -10.189) 10.358 16.909 ( 0.000 15.618 -0.550) 15.628 17.206 ( 0.000 -10.503 1.898) 10.674 17.234 ( -0.000 9.342 -2.143) 9.584 17.263 ( 0.000 6.591 -1.022) 6.670 17.360 ( 0.000 0.781 8.389) 8.426 17.752 ( 0.000 6.905 -4.709) 8.359 17.898 ( 0.000 11.251 2.823) 11.600 17.912 ( 0.000 1.049 -1.865) 2.140 17.985 ( -0.000 7.834 1.317) 7.944 18.495 ( -0.000 5.059 -0.358) 5.071 18.564 ( 0.000 9.888 1.902) 10.069 19.077 ( -0.000 -0.546 0.274) 0.611 19.086 ( 0.000 -0.092 0.787) 0.793 19.361 ( -0.000 -3.626 -1.574) 3.953 19.367 ( 0.000 -9.460 -0.519) 9.474 19.502 ( 0.000 -6.934 1.380) 7.070 19.552 ( 0.000 2.941 2.214) 3.681 19.942 ( 0.000 -9.270 -3.153) 9.792 20.046 ( 0.000 -4.475 1.646) 4.768 ======================= Grid point 63 (26/45) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 12.370 6.296) 13.880 1.044 ( 0.000 3.354 8.560) 9.194 1.182 ( 0.000 3.027 17.811) 18.067 1.272 ( 0.000 2.556 10.848) 11.145 1.465 ( 0.000 -1.312 8.652) 8.751 1.567 ( 0.000 7.971 2.451) 8.339 1.584 ( 0.000 -7.460 2.550) 7.884 1.685 ( 0.000 -1.352 -3.013) 3.303 1.974 ( 0.000 8.827 -2.506) 9.175 2.024 ( 0.000 -1.557 -3.723) 4.036 2.110 ( 0.000 4.530 -4.045) 6.073 2.146 ( 0.000 11.772 -0.625) 11.789 2.210 ( 0.000 8.882 4.172) 9.813 2.291 ( 0.000 2.979 5.440) 6.203 2.379 ( 0.000 -5.265 1.932) 5.608 2.570 ( 0.000 8.788 2.133) 9.043 2.588 ( 0.000 6.143 -3.287) 6.968 2.611 ( 0.000 -10.000 0.947) 10.045 2.721 ( 0.000 1.920 3.281) 3.802 2.832 ( 0.000 -7.810 -3.262) 8.464 2.947 ( 0.000 -1.653 -1.865) 2.492 2.964 ( 0.000 5.439 -0.375) 5.452 3.002 ( 0.000 1.055 -3.818) 3.961 3.033 ( 0.000 -2.786 -1.156) 3.017 3.047 ( 0.000 -2.616 -6.138) 6.672 3.186 ( 0.000 -12.023 -0.437) 12.031 3.383 ( 0.000 1.851 -5.633) 5.929 3.405 ( 0.000 1.148 -6.207) 6.312 3.436 ( 0.000 -1.707 -8.510) 8.680 3.444 ( 0.000 -3.581 -17.150) 17.520 3.619 ( 0.000 0.045 -3.112) 3.112 3.657 ( 0.000 -3.369 -1.834) 3.836 4.010 ( 0.000 -0.788 1.113) 1.364 4.012 ( 0.000 -0.274 4.101) 4.110 4.223 ( 0.000 3.348 -1.180) 3.550 4.280 ( 0.000 -2.104 -0.957) 2.311 4.590 ( 0.000 30.885 -0.529) 30.889 4.712 ( 0.000 36.714 -7.265) 37.426 5.086 ( 0.000 -18.153 0.356) 18.156 5.159 ( 0.000 -9.607 -0.485) 9.619 5.399 ( 0.000 -3.207 -1.836) 3.695 5.405 ( 0.000 -5.075 2.728) 5.762 5.607 ( 0.000 4.757 10.271) 11.319 5.755 ( 0.000 -9.961 7.515) 12.478 5.827 ( 0.000 10.258 1.991) 10.449 6.020 ( 0.000 -0.863 -9.863) 9.900 6.575 ( 0.000 31.699 4.805) 32.061 6.820 ( 0.000 3.050 12.214) 12.589 6.857 ( 0.000 17.094 -6.420) 18.260 7.308 ( 0.000 -18.811 2.895) 19.033 7.584 ( 0.000 -55.906 4.473) 56.084 7.879 ( 0.000 -49.782 1.710) 49.811 8.116 ( 0.000 7.603 8.853) 11.670 8.278 ( 0.000 -5.094 10.321) 11.509 8.500 ( 0.000 18.117 1.519) 18.181 8.665 ( 0.000 21.003 2.138) 21.112 8.860 ( 0.000 -7.810 4.553) 9.040 8.886 ( 0.000 9.900 4.079) 10.707 8.991 ( 0.000 21.038 2.380) 21.172 9.130 ( 0.000 -20.565 3.251) 20.820 9.288 ( 0.000 -20.953 0.786) 20.968 9.401 ( 0.000 -16.689 3.221) 16.997 10.075 ( 0.000 15.456 -14.302) 21.058 10.359 ( 0.000 -12.027 -17.605) 21.321 11.301 ( 0.000 15.767 3.928) 16.249 11.388 ( 0.000 19.113 0.304) 19.115 11.549 ( 0.000 18.643 -0.536) 18.650 11.625 ( 0.000 0.019 -0.804) 0.804 11.663 ( 0.000 -11.399 2.105) 11.591 11.761 ( 0.000 -11.150 0.771) 11.176 11.779 ( 0.000 -12.081 1.620) 12.189 11.910 ( 0.000 -15.908 -1.011) 15.940 12.737 ( 0.000 51.276 1.830) 51.309 12.892 ( 0.000 46.830 -1.704) 46.861 13.674 ( 0.000 -42.849 0.880) 42.858 13.760 ( 0.000 -40.402 -1.006) 40.414 14.572 ( 0.000 4.484 0.587) 4.522 14.628 ( 0.000 0.908 -0.846) 1.241 14.667 ( 0.000 0.880 0.574) 1.051 14.717 ( 0.000 -1.949 -0.558) 2.027 14.931 ( 0.000 4.445 2.191) 4.955 15.047 ( 0.000 -6.833 -0.126) 6.834 15.195 ( 0.000 4.235 0.404) 4.254 15.334 ( 0.000 -8.774 -2.053) 9.010 15.793 ( 0.000 13.596 2.830) 13.888 16.050 ( 0.000 -11.157 -3.057) 11.568 16.585 ( 0.000 4.918 0.630) 4.958 16.627 ( 0.000 -0.421 -3.097) 3.125 16.700 ( 0.000 -0.649 -0.816) 1.042 16.727 ( 0.000 -2.046 0.484) 2.102 17.465 ( 0.000 16.084 -1.700) 16.174 17.471 ( 0.000 12.734 -3.311) 13.157 17.630 ( 0.000 7.587 0.844) 7.634 17.766 ( 0.000 -5.281 -1.611) 5.521 17.822 ( 0.000 3.895 2.133) 4.441 17.844 ( 0.000 -5.775 3.570) 6.789 18.028 ( 0.000 7.045 5.584) 8.990 18.166 ( 0.000 -0.863 -1.137) 1.427 18.696 ( 0.000 -3.890 0.486) 3.920 18.706 ( 0.000 -4.807 -0.113) 4.809 19.172 ( 0.000 0.229 0.081) 0.243 19.194 ( 0.000 -1.629 -0.820) 1.824 19.248 ( 0.000 1.232 1.155) 1.688 19.327 ( 0.000 -5.838 -1.095) 5.940 19.367 ( 0.000 4.478 4.142) 6.100 19.513 ( 0.000 -11.245 0.048) 11.245 20.522 ( 0.000 4.581 -13.267) 14.036 20.542 ( 0.000 3.517 -20.972) 21.264 ======================= Grid point 64 (27/45) ======================= q-point: ( 0.12 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 8.321 11.605 7.193) 15.989 1.128 ( 6.728 0.951 1.216) 6.903 1.336 ( 8.123 4.951 6.596) 11.576 1.350 ( 10.102 3.928 14.675) 18.244 1.470 ( 0.006 0.247 3.678) 3.686 1.558 ( 1.257 -0.766 4.583) 4.814 1.603 ( 2.051 1.423 5.104) 5.682 1.714 ( 3.846 -3.043 2.835) 5.664 1.981 ( -0.093 3.342 -1.662) 3.734 2.044 ( 1.788 -1.257 -2.026) 2.980 2.058 ( -3.792 10.076 -1.115) 10.824 2.136 ( -1.273 3.410 1.035) 3.784 2.175 ( -6.386 -1.651 1.197) 6.703 2.242 ( 2.938 -2.188 0.013) 3.663 2.469 ( 4.824 7.056 1.929) 8.762 2.547 ( -1.547 9.458 2.664) 9.947 2.613 ( 1.543 1.971 -2.751) 3.719 2.637 ( -5.193 5.523 0.678) 7.611 2.691 ( 3.893 -8.327 0.541) 9.208 2.877 ( -1.065 -7.140 -2.288) 7.573 2.878 ( -0.473 0.759 -0.137) 0.905 2.920 ( -8.128 -1.300 -5.320) 9.801 2.968 ( 0.209 -2.803 -2.084) 3.499 3.039 ( 3.078 2.066 -0.363) 3.725 3.069 ( 2.694 -2.416 -3.536) 5.060 3.163 ( 0.829 -8.107 -0.587) 8.171 3.378 ( -0.711 2.874 -7.650) 8.203 3.425 ( -0.052 -1.695 -7.678) 7.863 3.507 ( 5.441 0.452 -7.037) 8.907 3.541 ( 0.443 -2.055 -4.724) 5.171 3.614 ( 5.723 2.424 -9.015) 10.950 3.706 ( 4.006 -5.273 -7.233) 9.806 3.973 ( -1.052 4.066 1.940) 4.626 4.040 ( -0.677 -1.825 2.098) 2.862 4.208 ( -1.056 2.701 -0.502) 2.943 4.255 ( -1.835 -1.639 -0.592) 2.531 4.558 ( -2.800 31.344 -1.053) 31.487 4.691 ( -1.494 37.892 -2.848) 38.028 5.046 ( -3.436 -17.146 0.020) 17.487 5.143 ( -0.259 -5.615 -4.271) 7.059 5.419 ( 1.720 -2.513 -1.537) 3.411 5.444 ( 2.130 -7.545 0.909) 7.892 5.643 ( 3.499 0.871 11.221) 11.786 5.774 ( 1.427 -10.549 8.531) 13.642 5.880 ( 4.378 8.632 2.020) 9.887 6.060 ( 3.849 0.556 -8.870) 9.686 6.582 ( 0.617 31.526 4.556) 31.860 6.764 ( -4.719 2.247 10.377) 11.619 6.845 ( -2.265 16.049 -3.300) 16.540 7.253 ( -5.938 -12.989 4.106) 14.860 7.587 ( 1.083 -58.431 2.727) 58.505 7.874 ( -1.639 -46.456 5.464) 46.805 8.106 ( -0.415 2.066 4.334) 4.819 8.259 ( -1.635 -6.087 7.719) 9.965 8.515 ( 1.348 17.288 2.032) 17.459 8.697 ( 2.548 20.748 -0.368) 20.907 8.822 ( -2.818 6.603 5.420) 8.995 8.853 ( -2.318 -0.535 3.375) 4.130 8.955 ( -3.710 18.609 2.793) 19.179 9.191 ( 4.303 -19.140 1.302) 19.661 9.266 ( -2.024 -20.722 0.288) 20.823 9.364 ( -3.698 -17.850 2.853) 18.451 9.940 ( -12.043 12.960 -11.968) 21.359 10.197 ( -14.657 -11.540 -14.844) 23.840 11.304 ( 0.975 16.894 3.351) 17.250 11.445 ( 4.414 17.984 -0.052) 18.518 11.546 ( 0.143 14.766 -0.579) 14.778 11.611 ( -1.311 6.335 -1.045) 6.553 11.689 ( 2.635 -10.865 1.571) 11.290 11.782 ( 1.111 -8.632 0.100) 8.704 11.818 ( 3.756 -15.452 1.407) 15.964 11.933 ( 1.960 -15.434 -1.021) 15.592 12.744 ( 0.600 50.481 1.334) 50.503 12.884 ( -0.811 47.000 -1.414) 47.028 13.677 ( 0.252 -42.895 0.464) 42.899 13.763 ( 0.169 -41.195 -0.787) 41.202 14.630 ( 3.692 4.687 -0.736) 6.012 14.663 ( 2.016 4.231 0.130) 4.688 14.700 ( 4.992 -2.077 -0.170) 5.409 14.735 ( 2.296 -2.364 -0.744) 3.379 14.920 ( -1.038 3.929 1.752) 4.425 15.033 ( -1.361 -7.591 -0.418) 7.723 15.235 ( 3.593 4.316 0.271) 5.622 15.358 ( 2.181 -7.771 -1.346) 8.183 15.780 ( -0.805 14.160 2.564) 14.413 16.040 ( -0.828 -10.071 -4.125) 10.914 16.544 ( -8.424 5.125 0.142) 9.862 16.612 ( 2.286 4.184 -0.415) 4.786 16.671 ( -3.713 -2.706 -0.743) 4.654 16.740 ( 2.866 -4.361 -0.450) 5.238 17.412 ( -4.525 10.979 -1.844) 12.018 17.492 ( 1.107 10.330 -3.730) 11.038 17.587 ( -2.964 10.754 2.282) 11.386 17.734 ( -4.056 4.308 4.561) 7.471 17.819 ( 3.567 -3.110 -0.546) 4.764 17.851 ( -0.681 -7.539 2.811) 8.075 18.031 ( -1.078 6.318 1.272) 6.534 18.150 ( -1.470 -0.748 -0.910) 1.884 18.613 ( -4.889 3.337 1.175) 6.034 18.759 ( 1.780 -9.350 -0.208) 9.520 19.130 ( -2.462 1.183 -0.079) 2.733 19.169 ( -1.548 -2.377 -0.846) 2.960 19.267 ( 0.408 3.484 -0.116) 3.510 19.355 ( -0.291 3.118 3.132) 4.429 19.396 ( 4.928 -8.138 -1.154) 9.583 19.478 ( -2.966 -9.889 0.001) 10.324 20.331 ( -14.544 11.112 -11.616) 21.678 20.462 ( -8.879 -2.143 -11.576) 14.746 ======================= Grid point 65 (28/45) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 12.573 6.532 4.856) 14.978 1.281 ( 8.057 3.234 0.249) 8.685 1.438 ( 2.652 10.120 2.527) 10.763 1.474 ( 2.721 5.159 0.457) 5.850 1.510 ( 2.837 -0.904 3.253) 4.410 1.600 ( 2.627 -3.569 3.140) 5.431 1.746 ( 8.272 6.686 7.077) 12.775 1.839 ( 6.798 1.076 7.279) 10.018 1.971 ( 0.789 -0.399 -0.935) 1.287 2.011 ( -1.613 -2.195 3.526) 4.456 2.059 ( -2.809 -8.898 4.595) 10.401 2.082 ( 0.584 -4.110 0.461) 4.177 2.138 ( 2.730 6.477 -0.336) 7.037 2.323 ( 3.748 -8.565 -4.033) 10.182 2.452 ( -3.534 2.766 0.182) 4.492 2.469 ( -5.449 0.651 -2.194) 5.911 2.576 ( -3.515 2.364 -6.303) 7.594 2.648 ( -4.066 -4.935 -3.421) 7.251 2.756 ( 9.925 10.065 3.777) 14.631 2.805 ( -1.043 1.593 2.664) 3.275 2.825 ( -1.197 0.375 2.757) 3.029 2.939 ( 1.337 -0.011 -3.667) 3.903 3.017 ( 4.358 -2.510 -4.051) 6.458 3.103 ( 2.679 -3.114 -4.994) 6.467 3.151 ( 4.204 1.126 -2.246) 4.898 3.201 ( 3.395 -3.013 0.640) 4.584 3.386 ( 1.538 2.706 -7.296) 7.932 3.426 ( -0.143 -1.469 -7.469) 7.613 3.502 ( -1.664 1.131 -0.421) 2.056 3.533 ( -2.471 -1.398 -4.325) 5.174 3.719 ( 2.862 3.395 -7.953) 9.109 3.808 ( 2.870 -4.796 -9.648) 11.150 3.944 ( -1.855 5.017 0.618) 5.384 4.005 ( -1.753 0.108 -0.335) 1.788 4.196 ( 1.841 5.044 -1.034) 5.469 4.253 ( 1.445 -0.804 0.089) 1.656 4.492 ( -3.674 31.280 -0.401) 31.498 4.670 ( -0.590 37.549 -0.100) 37.553 4.975 ( -2.942 -16.441 0.366) 16.706 5.156 ( 0.956 -5.723 -7.325) 9.345 5.452 ( 1.067 1.899 -1.225) 2.499 5.482 ( 2.336 -4.759 1.803) 5.600 5.724 ( 3.164 -7.508 13.653) 15.900 5.795 ( 0.704 -13.156 9.464) 16.221 5.969 ( 4.201 11.180 -0.027) 11.943 6.158 ( 5.283 2.154 -5.333) 7.810 6.577 ( -2.552 27.135 0.258) 27.256 6.658 ( -4.611 1.262 13.406) 14.233 6.766 ( -4.326 20.244 -2.735) 20.881 7.082 ( -10.083 -6.432 4.175) 12.668 7.629 ( 2.482 -59.061 1.897) 59.143 7.798 ( -4.933 -39.702 8.091) 40.818 8.101 ( -0.631 -5.510 0.537) 5.572 8.235 ( -0.207 -9.206 0.418) 9.217 8.543 ( 0.759 15.112 3.083) 15.442 8.725 ( -0.327 17.684 -0.212) 17.688 8.759 ( -3.661 11.581 2.610) 12.423 8.817 ( -5.229 7.583 1.405) 9.318 8.869 ( 0.411 14.327 3.271) 14.701 9.202 ( -3.450 -18.737 -0.087) 19.052 9.255 ( -4.095 -20.675 1.454) 21.126 9.276 ( 0.945 -20.006 -1.499) 20.084 9.665 ( -13.680 5.032 -6.750) 16.063 9.845 ( -18.216 -10.559 -9.425) 23.069 11.346 ( 2.984 18.166 2.768) 18.617 11.533 ( 3.889 18.671 -0.232) 19.073 11.556 ( 0.285 13.285 -1.598) 13.384 11.589 ( -0.462 12.924 -0.225) 12.934 11.752 ( 3.266 -10.212 0.736) 10.747 11.812 ( 1.727 -11.066 -0.440) 11.208 11.897 ( 3.704 -15.870 0.615) 16.308 11.975 ( 1.907 -14.929 -0.950) 15.080 12.753 ( 0.091 49.337 -0.146) 49.337 12.863 ( -1.173 47.554 -0.455) 47.570 13.684 ( 0.452 -43.510 -0.403) 43.514 13.763 ( -0.203 -42.440 -0.360) 42.442 14.649 ( 0.370 4.944 -1.406) 5.154 14.719 ( 1.626 -1.551 -3.201) 3.911 14.810 ( 4.116 1.422 0.881) 4.443 14.837 ( 5.084 -1.422 0.803) 5.340 14.906 ( 1.640 3.039 1.224) 3.664 15.007 ( -0.080 -7.534 -1.885) 7.767 15.308 ( 2.588 3.532 -0.881) 4.467 15.399 ( 1.115 -5.836 -0.935) 6.015 15.789 ( 2.223 14.631 2.342) 14.983 16.024 ( -0.704 -3.275 -5.799) 6.697 16.349 ( -9.149 4.313 5.236) 11.390 16.534 ( -7.895 -8.895 0.133) 11.894 16.685 ( 3.655 6.768 -2.167) 7.991 16.818 ( 4.067 -6.926 -4.525) 9.219 17.321 ( -4.522 5.533 0.319) 7.153 17.414 ( -7.088 -3.336 -1.802) 8.038 17.549 ( -2.826 15.914 3.786) 16.601 17.734 ( 2.657 5.318 5.265) 7.941 17.806 ( 0.728 6.161 1.159) 6.311 17.883 ( -2.796 8.229 -2.912) 9.166 18.045 ( 5.990 -6.658 0.615) 8.977 18.095 ( -3.180 -4.395 -1.339) 5.588 18.521 ( -3.689 11.323 3.108) 12.308 18.768 ( -0.896 -10.784 -1.784) 10.967 19.092 ( -1.364 2.738 0.148) 3.062 19.148 ( -0.842 -1.749 -1.439) 2.416 19.236 ( -2.751 2.009 1.703) 3.808 19.363 ( -2.105 -4.407 -1.420) 5.086 19.396 ( -0.353 -2.934 0.421) 2.985 19.524 ( 5.754 -8.710 -1.762) 10.586 20.030 ( -13.967 13.100 -2.960) 19.376 20.239 ( -12.027 -7.120 -4.374) 14.645 ======================= Grid point 66 (29/45) ======================= q-point: ( 0.38 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 3.699 7.193 0.528) 8.106 1.460 ( 6.030 4.331 2.357) 7.789 1.475 ( 1.621 3.800 -1.464) 4.382 1.530 ( 2.491 7.648 3.287) 8.689 1.602 ( 7.635 0.798 1.108) 7.756 1.659 ( 3.322 -0.440 6.006) 6.877 1.821 ( 0.628 3.850 5.438) 6.692 1.890 ( -1.834 1.890 7.274) 7.736 1.984 ( 0.473 -5.218 0.308) 5.248 2.015 ( 1.861 -4.503 -1.781) 5.188 2.033 ( -1.102 0.350 -1.855) 2.186 2.124 ( 1.731 -5.883 4.264) 7.469 2.215 ( 3.642 3.154 2.524) 5.439 2.350 ( -2.298 -6.857 -0.760) 7.272 2.374 ( -2.213 -3.346 -2.742) 4.859 2.410 ( -0.917 -7.870 0.464) 7.937 2.557 ( 2.578 2.211 -7.356) 8.102 2.596 ( 1.131 -1.715 -6.942) 7.239 2.766 ( -3.894 4.296 0.676) 5.838 2.848 ( 0.370 -3.411 0.505) 3.468 2.877 ( 3.608 5.505 -3.729) 7.565 2.978 ( 2.256 -2.682 -5.547) 6.561 3.113 ( 4.584 2.997 -4.409) 7.031 3.150 ( 0.979 -0.010 -2.467) 2.654 3.233 ( 3.828 2.064 2.597) 5.066 3.277 ( 0.680 -1.963 2.410) 3.182 3.380 ( -0.871 1.802 -4.031) 4.500 3.395 ( -1.111 0.100 -3.592) 3.761 3.456 ( -0.391 4.956 -4.753) 6.879 3.547 ( 1.817 -3.610 -7.743) 8.734 3.735 ( -2.309 2.407 -4.094) 5.281 3.784 ( -1.945 -2.054 -4.796) 5.568 3.952 ( 2.452 7.053 2.080) 7.751 4.007 ( 4.604 2.569 1.209) 5.409 4.256 ( -1.030 3.067 -3.484) 4.755 4.274 ( -0.281 1.002 -2.522) 2.729 4.429 ( -0.138 34.491 1.651) 34.531 4.647 ( -2.273 34.104 0.612) 34.185 4.957 ( 1.859 -16.999 0.988) 17.129 5.156 ( -1.540 -9.816 -6.295) 11.763 5.464 ( 0.306 6.000 -0.289) 6.015 5.537 ( 2.810 -0.069 3.764) 4.697 5.717 ( -3.051 -9.566 14.066) 17.282 5.809 ( -0.246 -18.043 10.834) 21.048 6.058 ( 4.815 15.307 -1.552) 16.122 6.249 ( 2.898 6.792 -1.761) 7.591 6.480 ( -4.576 3.115 -2.521) 6.083 6.591 ( -2.435 16.059 9.186) 18.660 6.726 ( 0.076 24.063 -0.428) 24.067 6.880 ( -9.067 0.357 3.196) 9.620 7.671 ( 1.514 -57.317 2.353) 57.385 7.717 ( -2.573 -44.005 5.955) 44.481 8.084 ( -0.457 1.823 -2.885) 3.443 8.252 ( 1.676 -11.012 -4.636) 12.065 8.498 ( -5.403 11.538 6.119) 14.134 8.619 ( -10.013 10.285 1.025) 14.391 8.700 ( 0.391 13.044 1.209) 13.106 8.756 ( 0.445 18.705 0.803) 18.728 8.959 ( 6.374 10.545 0.506) 12.332 9.130 ( -2.912 -21.476 -0.972) 21.694 9.171 ( -2.663 -20.686 0.631) 20.866 9.312 ( 1.312 -18.645 -3.333) 18.986 9.394 ( -13.556 -0.334 -2.857) 13.858 9.548 ( -9.778 -12.549 -3.222) 16.231 11.415 ( 3.644 19.164 1.717) 19.583 11.536 ( -1.841 16.532 -0.881) 16.658 11.594 ( 1.725 20.225 0.047) 20.298 11.602 ( 1.421 16.849 -0.084) 16.910 11.811 ( 2.435 -12.769 0.160) 13.000 11.841 ( 0.997 -13.548 -0.537) 13.595 11.960 ( 2.455 -16.318 -0.093) 16.502 12.003 ( 0.835 -15.397 -0.561) 15.430 12.747 ( -0.587 49.480 -1.990) 49.524 12.842 ( -0.753 48.268 0.874) 48.282 13.693 ( 0.401 -44.799 -1.369) 44.822 13.756 ( -0.321 -43.133 0.216) 43.135 14.669 ( 1.660 4.606 -1.513) 5.124 14.750 ( 1.527 -2.439 -2.995) 4.153 14.800 ( -2.408 1.232 0.114) 2.707 14.857 ( -2.037 -4.120 -0.374) 4.611 15.028 ( 7.696 1.941 0.361) 7.945 15.078 ( 6.097 -3.678 -2.549) 7.563 15.305 ( -3.240 2.852 -2.544) 5.010 15.381 ( -3.060 -5.346 -1.485) 6.336 15.853 ( 2.991 14.313 1.344) 14.684 16.016 ( 0.400 10.670 -1.181) 10.742 16.218 ( -3.925 -7.182 3.400) 8.862 16.395 ( -4.723 -11.628 3.402) 13.003 16.760 ( 3.333 5.724 -6.202) 9.074 16.891 ( 3.290 -7.777 -7.211) 11.104 17.206 ( -6.869 2.563 1.357) 7.456 17.292 ( -3.897 -5.372 4.802) 8.192 17.507 ( -0.271 16.317 2.007) 16.443 17.703 ( -6.756 13.855 -2.793) 15.666 17.758 ( -0.402 -4.320 2.128) 4.833 17.961 ( -6.617 -8.171 -1.676) 10.648 17.996 ( 9.854 18.599 0.313) 21.050 18.259 ( 10.054 -0.230 -1.486) 10.165 18.470 ( -1.461 9.910 5.790) 11.570 18.720 ( -3.891 -7.946 0.212) 8.851 19.076 ( -0.126 3.024 0.304) 3.042 19.124 ( -1.477 0.751 -0.960) 1.915 19.187 ( -1.789 -3.933 1.157) 4.473 19.274 ( -4.464 -10.580 0.105) 11.484 19.442 ( 2.930 6.237 -3.019) 7.523 19.635 ( 4.998 -10.355 -3.232) 11.944 19.795 ( -8.922 10.099 1.260) 13.535 20.014 ( -9.599 -9.881 -0.089) 13.776 ======================= Grid point 67 (30/45) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.000 7.382 0.226) 7.386 1.493 ( 0.000 0.634 -1.441) 1.575 1.500 ( 0.000 11.125 1.294) 11.200 1.569 ( 0.000 5.316 0.891) 5.390 1.690 ( 0.000 0.457 5.266) 5.285 1.749 ( 0.000 -3.743 3.630) 5.214 1.791 ( 0.000 3.298 8.943) 9.532 1.861 ( 0.000 -1.276 5.737) 5.877 1.996 ( 0.000 -3.898 -1.031) 4.032 2.010 ( 0.000 5.916 0.698) 5.957 2.057 ( 0.000 -7.355 -2.223) 7.684 2.109 ( 0.000 -6.406 0.081) 6.406 2.260 ( 0.000 3.606 0.779) 3.689 2.297 ( 0.000 -1.681 -0.182) 1.691 2.383 ( -0.000 -7.304 0.149) 7.306 2.389 ( 0.000 -9.725 3.342) 10.283 2.602 ( 0.000 3.556 -8.395) 9.117 2.657 ( -0.000 -1.125 -9.301) 9.369 2.693 ( 0.000 6.052 -6.413) 8.818 2.810 ( 0.000 -5.315 -7.344) 9.066 3.017 ( 0.000 1.134 -0.789) 1.382 3.044 ( -0.000 1.883 2.597) 3.208 3.062 ( 0.000 -2.244 -2.879) 3.650 3.083 ( -0.000 -1.475 1.052) 1.812 3.253 ( 0.000 3.442 -3.672) 5.033 3.297 ( 0.000 -0.469 -3.120) 3.155 3.413 ( 0.000 0.948 1.231) 1.554 3.425 ( 0.000 2.011 -0.588) 2.096 3.455 ( 0.000 4.353 -7.644) 8.797 3.557 ( 0.000 -2.878 -7.149) 7.707 3.687 ( 0.000 3.689 -1.329) 3.921 3.747 ( 0.000 -1.275 -2.490) 2.797 4.057 ( 0.000 8.122 -1.298) 8.225 4.127 ( 0.000 2.255 -0.817) 2.399 4.172 ( -0.000 4.979 0.848) 5.051 4.192 ( -0.000 5.751 1.430) 5.926 4.485 ( 0.000 32.690 -2.021) 32.752 4.595 ( 0.000 29.053 3.050) 29.213 5.018 ( 0.000 -14.350 -1.698) 14.450 5.107 ( 0.000 -15.929 -2.583) 16.137 5.467 ( 0.000 7.213 -0.294) 7.219 5.577 ( 0.000 5.950 5.442) 8.063 5.666 ( 0.000 -13.073 12.010) 17.752 5.797 ( 0.000 -15.903 11.599) 19.683 6.128 ( 0.000 15.214 -2.835) 15.476 6.260 ( 0.000 15.082 0.604) 15.094 6.444 ( 0.000 -13.965 -3.429) 14.380 6.567 ( 0.000 19.500 6.635) 20.598 6.739 ( 0.000 30.926 2.105) 30.997 6.765 ( 0.000 0.079 1.195) 1.198 7.687 ( 0.000 -54.168 2.976) 54.250 7.694 ( 0.000 -51.414 4.379) 51.600 8.085 ( 0.000 9.449 -6.860) 11.677 8.281 ( 0.000 -9.056 -7.458) 11.732 8.417 ( 0.000 8.683 9.033) 12.530 8.497 ( 0.000 8.336 2.857) 8.812 8.718 ( 0.000 12.404 0.109) 12.405 8.757 ( 0.000 19.777 1.465) 19.831 9.096 ( 0.000 3.874 -2.490) 4.605 9.101 ( 0.000 -22.645 -1.437) 22.690 9.150 ( 0.000 -20.591 0.997) 20.615 9.166 ( -0.000 5.700 0.291) 5.708 9.335 ( 0.000 -15.903 -4.742) 16.595 9.447 ( 0.000 -17.787 0.147) 17.788 11.476 ( 0.000 19.544 -0.069) 19.544 11.495 ( -0.000 18.055 0.862) 18.076 11.608 ( 0.000 19.862 -0.102) 19.862 11.622 ( 0.000 19.654 0.319) 19.657 11.841 ( 0.000 -14.390 -0.476) 14.397 11.848 ( -0.000 -14.543 -0.079) 14.543 11.988 ( 0.000 -15.929 -0.726) 15.945 12.009 ( 0.000 -16.514 -0.009) 16.514 12.739 ( 0.000 50.020 -2.737) 50.095 12.834 ( 0.000 48.607 1.421) 48.628 13.698 ( 0.000 -45.617 -1.902) 45.657 13.753 ( 0.000 -43.235 0.597) 43.239 14.702 ( 0.000 4.305 -2.147) 4.811 14.745 ( -0.000 3.308 0.436) 3.336 14.804 ( 0.000 -2.981 -1.321) 3.261 14.806 ( -0.000 -6.753 -2.099) 7.072 15.157 ( 0.000 0.875 -3.056) 3.178 15.179 ( 0.000 -1.774 -4.262) 4.617 15.210 ( -0.000 4.385 -1.034) 4.505 15.317 ( 0.000 -6.979 0.238) 6.983 15.882 ( 0.000 14.561 -0.686) 14.577 16.033 ( 0.000 17.810 6.677) 19.020 16.175 ( 0.000 -14.320 -2.549) 14.545 16.352 ( 0.000 -12.653 5.449) 13.776 16.797 ( 0.000 4.679 -10.198) 11.220 16.942 ( 0.000 -10.812 -7.018) 12.891 17.111 ( 0.000 7.131 4.419) 8.389 17.254 ( 0.000 -7.284 6.315) 9.641 17.546 ( 0.000 16.262 -1.647) 16.345 17.577 ( 0.000 18.098 -0.289) 18.100 17.793 ( 0.000 -7.694 -1.178) 7.783 17.853 ( 0.000 -9.249 0.923) 9.295 18.126 ( 0.000 20.590 -4.636) 21.105 18.368 ( 0.000 21.285 6.575) 22.277 18.468 ( 0.000 -10.524 -2.070) 10.726 18.654 ( 0.000 -4.748 5.751) 7.458 19.081 ( 0.000 1.499 -0.240) 1.518 19.105 ( 0.000 2.818 0.941) 2.971 19.165 ( 0.000 -7.996 -1.122) 8.075 19.222 ( 0.000 -9.238 1.502) 9.359 19.482 ( 0.000 7.423 -5.482) 9.228 19.685 ( 0.000 9.921 3.357) 10.473 19.712 ( 0.000 -13.418 -5.636) 14.553 19.896 ( 0.000 -10.243 2.856) 10.634 ======================= Grid point 90 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 0.000 13.767) 13.767 0.843 ( 0.000 0.000 12.298) 12.298 1.095 ( 0.000 0.000 0.647) 0.647 1.169 ( 0.000 0.000 2.978) 2.978 1.381 ( 0.000 0.000 -3.913) 3.913 1.388 ( 0.000 0.000 7.198) 7.198 1.514 ( 0.000 0.000 -5.646) 5.646 1.657 ( 0.000 0.000 -10.431) 10.431 1.834 ( 0.000 0.000 35.775) 35.775 1.939 ( 0.000 0.000 1.303) 1.303 1.944 ( 0.000 0.000 13.264) 13.264 1.988 ( 0.000 0.000 -3.709) 3.709 2.274 ( 0.000 0.000 -4.739) 4.739 2.369 ( 0.000 0.000 -5.463) 5.463 2.379 ( 0.000 0.000 10.140) 10.140 2.495 ( 0.000 0.000 5.047) 5.047 2.503 ( 0.000 0.000 7.164) 7.164 2.570 ( 0.000 0.000 -6.851) 6.851 2.713 ( 0.000 0.000 3.314) 3.314 2.733 ( 0.000 0.000 -12.577) 12.577 2.770 ( 0.000 0.000 -10.044) 10.044 2.804 ( 0.000 0.000 -14.730) 14.730 2.832 ( 0.000 0.000 3.701) 3.701 3.070 ( 0.000 0.000 -15.205) 15.205 3.070 ( 0.000 0.000 5.983) 5.983 3.218 ( 0.000 0.000 4.587) 4.587 3.230 ( 0.000 0.000 -6.166) 6.166 3.283 ( 0.000 0.000 4.182) 4.182 3.342 ( 0.000 0.000 -4.993) 4.993 3.449 ( 0.000 0.000 -12.319) 12.319 3.486 ( 0.000 0.000 3.409) 3.409 3.553 ( 0.000 0.000 -2.865) 2.865 3.836 ( 0.000 0.000 3.926) 3.926 3.916 ( 0.000 0.000 -3.872) 3.872 4.033 ( 0.000 0.000 4.007) 4.007 4.084 ( 0.000 0.000 -1.306) 1.306 4.239 ( 0.000 0.000 2.679) 2.679 4.288 ( 0.000 0.000 -2.032) 2.032 5.318 ( 0.000 0.000 1.360) 1.360 5.348 ( 0.000 0.000 -1.456) 1.456 5.354 ( 0.000 0.000 3.087) 3.087 5.438 ( 0.000 0.000 -3.565) 3.565 5.628 ( 0.000 0.000 1.095) 1.095 5.638 ( 0.000 0.000 0.500) 0.500 5.942 ( 0.000 0.000 7.104) 7.104 6.159 ( 0.000 0.000 -13.036) 13.036 6.400 ( 0.000 0.000 19.244) 19.244 6.802 ( 0.000 0.000 -20.686) 20.686 7.751 ( 0.000 0.000 18.000) 18.000 7.973 ( 0.000 0.000 18.771) 18.771 7.998 ( 0.000 0.000 -7.486) 7.486 8.070 ( 0.000 0.000 2.124) 2.124 8.090 ( 0.000 0.000 -1.019) 1.019 8.335 ( 0.000 0.000 -15.214) 15.214 8.395 ( 0.000 0.000 2.846) 2.846 8.476 ( 0.000 0.000 -4.111) 4.111 9.383 ( 0.000 0.000 30.815) 30.815 9.622 ( 0.000 0.000 0.604) 0.604 9.631 ( 0.000 0.000 -0.210) 0.210 9.658 ( 0.000 0.000 0.859) 0.859 9.758 ( 0.000 0.000 -2.061) 2.061 10.031 ( 0.000 0.000 -26.172) 26.172 10.207 ( 0.000 0.000 3.217) 3.217 10.275 ( 0.000 0.000 -3.431) 3.431 10.345 ( 0.000 0.000 -1.167) 1.167 10.350 ( 0.000 0.000 -1.754) 1.754 11.249 ( 0.000 0.000 5.516) 5.516 11.328 ( 0.000 0.000 8.549) 8.549 11.372 ( 0.000 0.000 -6.467) 6.467 11.488 ( 0.000 0.000 -7.425) 7.425 12.040 ( 0.000 0.000 2.105) 2.105 12.066 ( 0.000 0.000 -0.623) 0.623 12.167 ( 0.000 0.000 2.624) 2.624 12.219 ( 0.000 0.000 -2.343) 2.343 14.397 ( 0.000 0.000 0.719) 0.719 14.416 ( 0.000 0.000 -1.041) 1.041 14.615 ( 0.000 0.000 1.200) 1.200 14.648 ( 0.000 0.000 -1.980) 1.980 14.700 ( 0.000 0.000 0.762) 0.762 14.717 ( 0.000 0.000 -0.881) 0.881 14.936 ( 0.000 0.000 1.407) 1.407 14.973 ( 0.000 0.000 -2.184) 2.184 15.479 ( 0.000 0.000 4.634) 4.634 15.557 ( 0.000 0.000 -2.982) 2.982 15.723 ( 0.000 0.000 1.395) 1.395 15.761 ( 0.000 0.000 -2.214) 2.214 16.432 ( 0.000 0.000 7.287) 7.287 16.594 ( 0.000 0.000 -8.518) 8.518 16.693 ( 0.000 0.000 0.814) 0.814 16.719 ( 0.000 0.000 -1.657) 1.657 16.841 ( 0.000 0.000 0.042) 0.042 16.846 ( 0.000 0.000 -0.646) 0.646 17.455 ( 0.000 0.000 6.635) 6.635 17.606 ( 0.000 0.000 -8.307) 8.307 17.748 ( 0.000 0.000 10.346) 10.346 17.932 ( 0.000 0.000 -7.798) 7.798 18.057 ( 0.000 0.000 0.590) 0.590 18.066 ( 0.000 0.000 -0.077) 0.077 18.797 ( 0.000 0.000 0.136) 0.136 18.802 ( 0.000 0.000 -0.329) 0.329 19.185 ( 0.000 0.000 0.008) 0.008 19.188 ( 0.000 0.000 -0.283) 0.283 19.443 ( 0.000 0.000 2.696) 2.696 19.467 ( 0.000 0.000 -0.550) 0.550 19.606 ( 0.000 0.000 11.825) 11.825 19.864 ( 0.000 0.000 -12.485) 12.485 19.904 ( 0.000 0.000 7.090) 7.090 20.056 ( 0.000 0.000 -7.735) 7.735 ======================= Grid point 91 (32/45) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 7.241 0.000 12.256) 14.235 0.994 ( 12.561 0.000 6.201) 14.008 1.117 ( 3.249 0.000 7.883) 8.526 1.300 ( 11.239 0.000 4.303) 12.035 1.379 ( -1.084 0.000 8.321) 8.392 1.418 ( 3.476 0.000 -5.571) 6.566 1.561 ( 5.830 0.000 -7.761) 9.707 1.646 ( -0.398 0.000 -11.019) 11.026 1.922 ( -1.078 0.000 2.511) 2.733 1.969 ( -0.102 0.000 -1.384) 1.388 2.006 ( 5.322 0.000 13.087) 14.128 2.070 ( 17.449 0.000 23.263) 29.080 2.285 ( 1.107 0.000 0.739) 1.331 2.380 ( -0.736 0.000 5.003) 5.057 2.408 ( -0.714 0.000 -0.212) 0.745 2.448 ( -1.687 0.000 1.024) 1.973 2.467 ( 2.264 0.000 -4.700) 5.217 2.543 ( -1.518 0.000 -2.523) 2.944 2.726 ( 2.929 0.000 4.024) 4.977 2.762 ( -1.625 0.000 0.158) 1.633 2.815 ( 1.956 0.000 -6.807) 7.083 2.844 ( 2.041 0.000 -3.999) 4.490 2.863 ( 2.676 0.000 -10.164) 10.510 2.990 ( -7.354 0.000 1.669) 7.541 3.035 ( 0.398 0.000 -5.935) 5.949 3.226 ( -1.154 0.000 -10.633) 10.695 3.267 ( 3.856 0.000 -0.097) 3.858 3.326 ( 4.014 0.000 2.919) 4.963 3.339 ( 0.517 0.000 -3.556) 3.593 3.432 ( -0.346 0.000 -8.206) 8.213 3.538 ( 2.670 0.000 1.096) 2.887 3.590 ( 1.691 0.000 -3.201) 3.620 3.770 ( -3.746 0.000 2.236) 4.363 3.832 ( -6.656 0.000 -3.582) 7.558 3.998 ( -4.703 0.000 4.406) 6.444 4.047 ( -4.133 0.000 -0.162) 4.136 4.217 ( -1.580 0.000 -0.200) 1.592 4.224 ( -5.590 0.000 -1.109) 5.699 5.206 ( -6.536 0.000 3.088) 7.229 5.263 ( -6.302 0.000 -2.441) 6.759 5.364 ( 0.451 0.000 3.041) 3.074 5.456 ( 0.302 0.000 -5.030) 5.039 5.645 ( 1.747 0.000 3.694) 4.086 5.671 ( 2.864 0.000 0.477) 2.904 5.967 ( 2.201 0.000 5.926) 6.321 6.156 ( 0.097 0.000 -11.906) 11.906 6.481 ( 6.185 0.000 21.591) 22.460 6.930 ( 7.978 0.000 -22.279) 23.665 7.709 ( -4.448 0.000 16.778) 17.357 7.863 ( -10.109 0.000 11.704) 15.465 7.987 ( -1.763 0.000 -2.489) 3.050 8.075 ( 0.958 0.000 0.923) 1.330 8.091 ( -0.185 0.000 -1.011) 1.028 8.212 ( -10.165 0.000 -12.600) 16.189 8.358 ( -3.640 0.000 2.570) 4.456 8.426 ( -4.641 0.000 -3.301) 5.695 9.252 ( -10.253 0.000 31.593) 33.215 9.628 ( -0.094 0.000 0.100) 0.137 9.634 ( 0.797 0.000 -0.572) 0.981 9.668 ( 0.048 0.000 -1.673) 1.673 9.757 ( 0.161 0.000 -1.832) 1.839 9.900 ( -10.995 0.000 -23.568) 26.006 10.221 ( 1.343 0.000 3.039) 3.322 10.276 ( 0.326 0.000 -2.643) 2.663 10.357 ( 0.920 0.000 -1.092) 1.428 10.364 ( 0.890 0.000 -1.527) 1.767 11.170 ( -4.953 0.000 8.004) 9.413 11.323 ( -3.875 0.000 -7.192) 8.170 11.362 ( 1.027 0.000 5.098) 5.201 11.472 ( -2.106 0.000 -5.541) 5.928 12.065 ( 2.427 0.000 1.166) 2.693 12.080 ( 1.511 0.000 -0.373) 1.557 12.205 ( 3.205 0.000 2.398) 4.003 12.253 ( 2.912 0.000 -2.271) 3.693 14.429 ( 1.144 0.000 0.141) 1.153 14.444 ( 3.696 0.000 -1.171) 3.878 14.630 ( 0.628 0.000 1.922) 2.022 14.663 ( 1.546 0.000 -1.216) 1.967 14.722 ( 1.011 0.000 -0.529) 1.141 14.728 ( 3.637 0.000 -0.814) 3.727 14.964 ( 2.566 0.000 1.977) 3.239 15.013 ( 3.571 0.000 -2.772) 4.521 15.468 ( -0.840 0.000 4.230) 4.312 15.540 ( -1.482 0.000 -2.820) 3.186 15.721 ( -0.150 0.000 1.049) 1.060 15.753 ( -0.707 0.000 -2.042) 2.161 16.404 ( -2.276 0.000 6.635) 7.014 16.545 ( -3.912 0.000 -6.892) 7.925 16.751 ( 0.497 0.000 1.225) 1.322 16.776 ( 5.802 0.000 -1.390) 5.966 16.887 ( 4.058 0.000 -0.256) 4.066 16.891 ( 5.160 0.000 -0.605) 5.195 17.405 ( -4.084 0.000 6.991) 8.097 17.556 ( -4.858 0.000 -7.771) 9.164 17.789 ( 2.827 0.000 5.494) 6.179 17.905 ( -1.823 0.000 -5.510) 5.804 18.082 ( 1.624 0.000 0.762) 1.794 18.089 ( 1.310 0.000 0.143) 1.317 18.652 ( -12.061 0.000 2.603) 12.339 18.718 ( -6.548 0.000 -4.146) 7.750 19.152 ( -2.687 0.000 0.472) 2.728 19.161 ( -2.008 0.000 -0.538) 2.079 19.419 ( -2.759 0.000 1.804) 3.296 19.431 ( -1.040 0.000 1.589) 1.899 19.599 ( -0.831 0.000 8.647) 8.687 19.794 ( -4.658 0.000 -7.963) 9.225 20.003 ( 5.179 0.000 2.742) 5.860 20.098 ( 2.960 0.000 -5.454) 6.205 ======================= Grid point 92 (33/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 8.729 0.000 8.843) 12.425 1.167 ( 5.726 0.000 -3.913) 6.935 1.339 ( 5.795 0.000 10.273) 11.794 1.359 ( 9.823 0.000 13.781) 16.923 1.443 ( 1.103 0.000 1.373) 1.761 1.575 ( 9.908 0.000 0.579) 9.925 1.696 ( 7.546 0.000 -11.409) 13.679 1.724 ( 8.842 0.000 -8.503) 12.267 1.912 ( 0.574 0.000 1.964) 2.046 1.947 ( -1.315 0.000 -2.580) 2.896 2.138 ( 7.220 0.000 10.310) 12.587 2.252 ( -0.761 0.000 7.159) 7.199 2.305 ( -1.229 0.000 -1.764) 2.150 2.349 ( -3.429 0.000 -2.588) 4.296 2.452 ( 4.980 0.000 0.329) 4.991 2.480 ( -2.211 0.000 -3.802) 4.398 2.561 ( 13.957 0.000 8.272) 16.224 2.623 ( 7.262 0.000 1.141) 7.351 2.692 ( -2.061 0.000 1.831) 2.757 2.746 ( -7.163 0.000 -1.845) 7.397 2.796 ( 1.655 0.000 4.687) 4.971 2.867 ( 0.599 0.000 -5.121) 5.156 2.892 ( -1.329 0.000 -6.443) 6.579 2.900 ( 1.256 0.000 -3.371) 3.598 3.047 ( -2.025 0.000 4.516) 4.949 3.212 ( -0.724 0.000 -11.935) 11.957 3.333 ( -2.124 0.000 -2.995) 3.672 3.366 ( 5.047 0.000 -4.507) 6.767 3.371 ( -0.845 0.000 2.801) 2.926 3.420 ( 1.375 0.000 -1.262) 1.866 3.569 ( 2.411 0.000 3.485) 4.238 3.639 ( 0.864 0.000 -2.687) 2.822 3.690 ( -4.358 0.000 -0.781) 4.428 3.773 ( 3.267 0.000 -9.111) 9.678 3.870 ( -5.665 0.000 2.844) 6.338 3.945 ( -5.506 0.000 -3.682) 6.624 4.104 ( -5.016 0.000 2.948) 5.818 4.176 ( -2.678 0.000 -3.611) 4.496 5.138 ( -0.732 0.000 2.555) 2.657 5.166 ( -2.739 0.000 -0.286) 2.754 5.342 ( -2.510 0.000 1.299) 2.826 5.408 ( -4.326 0.000 -4.375) 6.153 5.738 ( 6.580 0.000 3.916) 7.657 5.750 ( 5.100 0.000 2.393) 5.634 6.021 ( 2.979 0.000 4.765) 5.620 6.168 ( 0.992 0.000 -9.638) 9.689 6.575 ( 2.242 0.000 22.470) 22.581 6.976 ( -4.494 0.000 -14.477) 15.159 7.552 ( -11.117 0.000 8.544) 14.021 7.595 ( -15.199 0.000 5.047) 16.015 7.940 ( -2.746 0.000 -2.705) 3.855 7.976 ( -8.509 0.000 -4.680) 9.711 8.099 ( 1.146 0.000 1.249) 1.695 8.123 ( 0.337 0.000 -1.137) 1.185 8.266 ( -4.831 0.000 1.642) 5.102 8.311 ( -6.094 0.000 -1.819) 6.360 9.085 ( -4.643 0.000 23.733) 24.183 9.549 ( -12.043 0.000 -18.675) 22.221 9.630 ( 0.275 0.000 0.130) 0.304 9.646 ( 0.369 0.000 -1.508) 1.553 9.767 ( -0.406 0.000 -2.584) 2.616 9.768 ( 0.826 0.000 -0.778) 1.135 10.252 ( 1.392 0.000 2.464) 2.830 10.288 ( 0.598 0.000 -1.427) 1.547 10.371 ( -0.194 0.000 -0.647) 0.675 10.373 ( 0.579 0.000 -1.121) 1.262 11.086 ( -3.195 0.000 7.861) 8.485 11.232 ( -5.132 0.000 -6.392) 8.198 11.364 ( -0.280 0.000 2.194) 2.212 11.418 ( -2.426 0.000 -3.101) 3.937 12.122 ( 2.364 0.000 0.028) 2.364 12.123 ( 2.916 0.000 -0.064) 2.917 12.275 ( 3.416 0.000 1.695) 3.813 12.314 ( 2.713 0.000 -2.018) 3.381 14.458 ( 1.668 0.000 1.089) 1.992 14.505 ( 1.988 0.000 -3.539) 4.059 14.628 ( -0.329 0.000 2.236) 2.260 14.675 ( -0.312 0.000 -2.472) 2.492 14.809 ( 7.042 0.000 2.195) 7.376 14.846 ( 7.011 0.000 -1.545) 7.180 15.017 ( 2.122 0.000 2.369) 3.181 15.087 ( 2.783 0.000 -4.188) 5.028 15.463 ( 0.861 0.000 3.084) 3.202 15.514 ( -0.563 0.000 -1.946) 2.026 15.725 ( 0.736 0.000 0.079) 0.740 15.739 ( -0.452 0.000 -1.356) 1.430 16.358 ( -1.814 0.000 5.334) 5.634 16.461 ( -3.692 0.000 -4.653) 5.940 16.684 ( -6.653 0.000 6.354) 9.199 16.831 ( -1.636 0.000 -7.834) 8.002 17.004 ( 6.615 0.000 0.572) 6.639 17.035 ( 7.650 0.000 -2.931) 8.193 17.343 ( -0.733 0.000 5.398) 5.448 17.450 ( -3.488 0.000 -4.899) 6.014 17.793 ( -3.192 0.000 3.454) 4.703 17.845 ( -4.931 0.000 -0.690) 4.979 18.078 ( -3.912 0.000 -0.142) 3.915 18.086 ( -1.740 0.000 -0.279) 1.762 18.440 ( -6.034 0.000 7.164) 9.366 18.609 ( -4.105 0.000 -9.660) 10.496 19.100 ( -1.932 0.000 1.494) 2.443 19.125 ( -1.410 0.000 -1.005) 1.732 19.390 ( -0.112 0.000 2.320) 2.323 19.417 ( 0.029 0.000 0.383) 0.384 19.570 ( -1.849 0.000 4.745) 5.093 19.697 ( -4.292 0.000 -6.557) 7.837 20.060 ( 0.528 0.000 4.006) 4.040 20.134 ( 0.179 0.000 -3.342) 3.346 ======================= Grid point 93 (34/45) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 6.061 0.000 5.558) 8.224 1.275 ( 3.270 0.000 -4.361) 5.450 1.319 ( 0.464 0.000 7.488) 7.502 1.428 ( -1.753 0.000 -2.666) 3.191 1.708 ( 16.635 0.000 11.947) 20.481 1.715 ( 5.965 0.000 6.061) 8.504 1.869 ( 4.822 0.000 -5.218) 7.105 1.903 ( 6.137 0.000 -3.247) 6.943 1.923 ( -0.948 0.000 1.071) 1.431 1.969 ( 7.651 0.000 0.425) 7.662 2.218 ( -1.443 0.000 5.343) 5.534 2.242 ( -3.034 0.000 -1.123) 3.235 2.291 ( 3.248 0.000 2.335) 4.000 2.315 ( 2.230 0.000 -3.084) 3.806 2.429 ( -2.601 0.000 -2.960) 3.941 2.487 ( -1.181 0.000 -5.493) 5.619 2.563 ( -6.002 0.000 0.880) 6.066 2.580 ( -6.910 0.000 -2.689) 7.415 2.767 ( -2.128 0.000 1.955) 2.890 2.778 ( 3.762 0.000 2.674) 4.616 2.838 ( 5.255 0.000 -4.214) 6.736 2.858 ( -1.710 0.000 -3.836) 4.200 2.920 ( 1.026 0.000 -3.487) 3.635 2.924 ( 4.712 0.000 -0.703) 4.765 3.010 ( 1.596 0.000 0.194) 1.608 3.119 ( -4.778 0.000 -11.426) 12.385 3.275 ( -6.286 0.000 1.284) 6.416 3.322 ( -7.426 0.000 -3.205) 8.088 3.447 ( 5.193 0.000 2.552) 5.786 3.469 ( 3.650 0.000 -0.022) 3.650 3.612 ( 0.717 0.000 8.541) 8.571 3.661 ( 7.355 0.000 7.867) 10.769 3.712 ( -0.243 0.000 -1.360) 1.382 3.772 ( -0.332 0.000 -3.081) 3.098 3.832 ( -3.728 0.000 -5.779) 6.877 3.906 ( 4.459 0.000 -12.145) 12.938 4.058 ( 0.146 0.000 2.371) 2.375 4.114 ( -3.090 0.000 -3.154) 4.416 5.136 ( -0.201 0.000 4.969) 4.973 5.138 ( -0.718 0.000 4.338) 4.397 5.295 ( -1.427 0.000 -3.010) 3.331 5.326 ( -3.041 0.000 -5.230) 6.050 5.857 ( 4.825 0.000 4.053) 6.302 5.866 ( 5.191 0.000 3.298) 6.150 6.088 ( 3.780 0.000 3.937) 5.458 6.187 ( 0.518 0.000 -5.956) 5.979 6.579 ( -0.837 0.000 17.228) 17.249 6.789 ( -11.668 0.000 -1.317) 11.742 7.310 ( -11.508 0.000 -1.305) 11.581 7.313 ( -10.717 0.000 -2.076) 10.916 7.860 ( -3.124 0.000 2.732) 4.150 7.881 ( -2.842 0.000 -0.406) 2.871 8.112 ( -0.047 0.000 0.657) 0.659 8.123 ( -0.679 0.000 -0.684) 0.964 8.188 ( -2.445 0.000 -0.031) 2.445 8.208 ( -3.543 0.000 -1.329) 3.784 9.075 ( 2.929 0.000 11.060) 11.441 9.323 ( -9.316 0.000 -11.761) 15.004 9.638 ( 0.441 0.000 -0.403) 0.598 9.650 ( -0.011 0.000 -1.476) 1.476 9.779 ( 0.782 0.000 -0.003) 0.782 9.784 ( 0.574 0.000 -0.172) 0.599 10.264 ( -0.226 0.000 1.655) 1.671 10.281 ( -1.331 0.000 -0.023) 1.331 10.374 ( 0.669 0.000 -0.593) 0.894 10.382 ( 0.431 0.000 -1.346) 1.413 11.047 ( -0.620 0.000 4.789) 4.829 11.130 ( -4.519 0.000 -3.298) 5.595 11.363 ( 0.257 0.000 0.721) 0.765 11.385 ( -0.961 0.000 -1.452) 1.741 12.165 ( 1.682 0.000 0.082) 1.684 12.170 ( 1.583 0.000 -0.461) 1.649 12.332 ( 2.119 0.000 0.621) 2.208 12.353 ( 1.125 0.000 -1.393) 1.791 14.493 ( 1.647 0.000 0.397) 1.694 14.526 ( 0.179 0.000 -2.714) 2.720 14.631 ( 0.754 0.000 1.812) 1.962 14.669 ( -0.253 0.000 -1.997) 2.013 14.939 ( 4.714 0.000 1.699) 5.010 14.970 ( 4.435 0.000 -1.218) 4.599 15.045 ( 1.161 0.000 0.677) 1.344 15.098 ( -1.479 0.000 -4.264) 4.514 15.506 ( 2.847 0.000 1.756) 3.345 15.530 ( 1.683 0.000 -0.617) 1.792 15.743 ( 0.904 0.000 -0.214) 0.929 15.750 ( 1.481 0.000 -0.763) 1.666 16.346 ( 0.733 0.000 4.382) 4.442 16.419 ( -0.431 0.000 -2.337) 2.376 16.537 ( -6.212 0.000 4.779) 7.838 16.709 ( -9.109 0.000 -11.701) 14.829 17.101 ( 2.630 0.000 -0.052) 2.630 17.124 ( 1.133 0.000 -2.696) 2.925 17.408 ( 6.601 0.000 6.620) 9.348 17.499 ( 7.211 0.000 -1.360) 7.338 17.697 ( -4.507 0.000 1.403) 4.720 17.715 ( -6.743 0.000 0.677) 6.777 17.941 ( -7.294 0.000 2.304) 7.649 18.011 ( -5.543 0.000 -3.280) 6.441 18.405 ( 0.372 0.000 4.904) 4.918 18.518 ( -5.192 0.000 -6.201) 8.088 19.085 ( 0.328 0.000 1.424) 1.462 19.107 ( -0.491 0.000 -0.618) 0.789 19.402 ( 0.956 0.000 1.708) 1.958 19.430 ( 0.555 0.000 -0.875) 1.036 19.547 ( 0.427 0.000 3.976) 3.999 19.638 ( -1.893 0.000 -4.715) 5.081 20.048 ( -0.842 0.000 3.417) 3.519 20.107 ( -2.493 0.000 -2.426) 3.478 ======================= Grid point 94 (35/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -1.520 0.000 3.206) 3.548 1.260 ( 1.520 0.000 3.206) 3.548 1.382 ( -2.913 0.000 -1.481) 3.268 1.382 ( 2.913 0.000 -1.481) 3.268 1.828 ( -4.300 0.000 5.769) 7.195 1.828 ( 4.300 0.000 5.769) 7.195 1.930 ( -0.521 0.000 -1.157) 1.269 1.930 ( 0.521 0.000 -1.157) 1.269 2.023 ( -8.357 0.000 10.147) 13.146 2.023 ( 8.357 0.000 10.147) 13.146 2.192 ( -0.871 0.000 -3.288) 3.401 2.192 ( 0.871 0.000 -3.288) 3.401 2.387 ( -2.610 0.000 -4.714) 5.388 2.387 ( 2.610 0.000 -4.714) 5.388 2.404 ( -4.050 0.000 -1.461) 4.306 2.404 ( 4.050 0.000 -1.461) 4.306 2.461 ( -1.853 0.000 -3.243) 3.735 2.461 ( 1.853 0.000 -3.243) 3.735 2.761 ( -0.450 0.000 1.339) 1.413 2.761 ( 0.450 0.000 1.339) 1.413 2.880 ( -0.003 0.000 -2.652) 2.652 2.880 ( 0.003 0.000 -2.652) 2.652 2.952 ( -0.208 0.000 -6.038) 6.042 2.952 ( 0.208 0.000 -6.038) 6.042 3.102 ( -2.309 0.000 -3.435) 4.139 3.102 ( 2.309 0.000 -3.435) 4.139 3.170 ( -0.031 0.000 -2.234) 2.234 3.170 ( 0.031 0.000 -2.234) 2.234 3.513 ( -0.010 0.000 1.775) 1.775 3.513 ( 0.010 0.000 1.775) 1.775 3.632 ( -0.856 0.000 6.981) 7.033 3.632 ( 0.856 0.000 6.981) 7.033 3.783 ( -0.000 0.000 -6.581) 6.581 3.783 ( 0.000 0.000 -6.581) 6.581 3.882 ( -3.927 0.000 1.419) 4.175 3.882 ( 3.927 0.000 1.419) 4.175 4.077 ( -0.185 0.000 -2.916) 2.922 4.077 ( 0.185 0.000 -2.916) 2.922 5.129 ( -0.001 0.000 6.951) 6.951 5.129 ( 0.001 0.000 6.951) 6.951 5.291 ( -0.080 0.000 -6.190) 6.190 5.291 ( 0.080 0.000 -6.190) 6.190 5.917 ( -0.017 0.000 3.961) 3.961 5.917 ( 0.017 0.000 3.961) 3.961 6.165 ( -0.500 0.000 0.020) 0.500 6.165 ( 0.500 0.000 0.020) 0.500 6.605 ( -3.133 0.000 8.306) 8.878 6.605 ( 3.133 0.000 8.306) 8.878 7.188 ( -0.003 0.000 -4.238) 4.238 7.188 ( 0.003 0.000 -4.238) 4.238 7.840 ( -0.018 0.000 2.838) 2.838 7.840 ( 0.018 0.000 2.838) 2.838 8.108 ( -0.004 0.000 -0.633) 0.633 8.108 ( 0.004 0.000 -0.633) 0.633 8.171 ( -0.014 0.000 -0.877) 0.877 8.171 ( 0.014 0.000 -0.877) 0.877 9.171 ( -5.364 0.000 -0.464) 5.384 9.171 ( 5.364 0.000 -0.464) 5.384 9.646 ( -0.025 0.000 -1.030) 1.030 9.646 ( 0.025 0.000 -1.030) 1.030 9.789 ( -0.001 0.000 0.038) 0.038 9.789 ( 0.001 0.000 0.038) 0.038 10.260 ( -0.013 0.000 0.719) 0.719 10.260 ( 0.013 0.000 0.719) 0.719 10.386 ( -0.007 0.000 -0.984) 0.984 10.386 ( 0.007 0.000 -0.984) 0.984 11.062 ( -1.763 0.000 0.665) 1.884 11.062 ( 1.763 0.000 0.665) 1.884 11.372 ( -0.019 0.000 -0.196) 0.197 11.372 ( 0.019 0.000 -0.196) 0.197 12.184 ( -0.027 0.000 -0.236) 0.237 12.184 ( 0.027 0.000 -0.236) 0.237 12.359 ( -0.128 0.000 -0.471) 0.488 12.359 ( 0.128 0.000 -0.471) 0.488 14.518 ( -0.165 0.000 -1.157) 1.168 14.518 ( 0.165 0.000 -1.157) 1.168 14.655 ( -0.311 0.000 0.369) 0.483 14.655 ( 0.311 0.000 0.369) 0.483 14.998 ( -0.174 0.000 -1.243) 1.255 14.998 ( 0.174 0.000 -1.243) 1.255 15.069 ( -0.489 0.000 -1.097) 1.201 15.069 ( 0.489 0.000 -1.097) 1.201 15.547 ( -0.044 0.000 0.484) 0.486 15.547 ( 0.044 0.000 0.484) 0.486 15.763 ( -0.008 0.000 -0.078) 0.079 15.763 ( 0.008 0.000 -0.078) 0.079 16.385 ( -0.359 0.000 4.094) 4.110 16.385 ( 0.359 0.000 4.094) 4.110 16.537 ( -6.250 0.000 -7.277) 9.592 16.537 ( 6.250 0.000 -7.277) 9.592 17.128 ( -0.014 0.000 -0.830) 0.830 17.128 ( 0.014 0.000 -0.830) 0.830 17.536 ( -2.562 0.000 7.845) 8.253 17.536 ( 2.562 0.000 7.845) 8.253 17.661 ( -0.000 0.000 -4.010) 4.010 17.661 ( 0.000 0.000 -4.010) 4.010 17.889 ( -1.531 0.000 -1.321) 2.022 17.889 ( 1.531 0.000 -1.321) 2.022 18.430 ( -1.671 0.000 -0.084) 1.673 18.430 ( 1.671 0.000 -0.084) 1.673 19.098 ( -0.288 0.000 0.408) 0.500 19.098 ( 0.288 0.000 0.408) 0.500 19.422 ( -0.138 0.000 0.048) 0.147 19.422 ( 0.138 0.000 0.048) 0.147 19.592 ( -1.770 0.000 0.634) 1.881 19.592 ( 1.770 0.000 0.634) 1.881 20.056 ( -0.356 0.000 -0.187) 0.402 20.056 ( 0.356 0.000 -0.187) 0.402 ======================= Grid point 99 (36/45) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 6.827 11.096) 13.028 1.007 ( 0.000 9.872 1.404) 9.972 1.266 ( 0.000 11.082 6.600) 12.898 1.407 ( 0.000 19.362 2.553) 19.529 1.440 ( 0.000 4.898 6.160) 7.870 1.458 ( 0.000 7.343 -0.013) 7.343 1.646 ( 0.000 -1.423 -4.856) 5.060 1.721 ( 0.000 16.442 -10.168) 19.332 1.833 ( 0.000 4.220 17.287) 17.795 1.904 ( 0.000 -3.561 12.262) 12.768 1.989 ( 0.000 -0.207 -0.869) 0.893 2.070 ( 0.000 9.293 8.449) 12.560 2.248 ( 0.000 -3.436 1.212) 3.643 2.357 ( 0.000 2.708 -1.152) 2.943 2.417 ( 0.000 -1.616 0.114) 1.620 2.504 ( 0.000 -2.709 8.209) 8.644 2.530 ( 0.000 8.206 8.056) 11.499 2.626 ( 0.000 -4.494 -10.735) 11.638 2.697 ( 0.000 9.462 -3.315) 10.026 2.769 ( 0.000 -1.795 -12.410) 12.539 2.786 ( 0.000 3.027 3.916) 4.950 2.835 ( 0.000 3.409 -3.556) 4.926 2.898 ( 0.000 6.282 -10.380) 12.133 3.052 ( 0.000 -1.756 -19.864) 19.941 3.071 ( 0.000 -2.532 3.448) 4.278 3.124 ( 0.000 -3.397 -1.046) 3.555 3.191 ( 0.000 -6.481 1.763) 6.716 3.291 ( 0.000 -1.931 -4.581) 4.972 3.450 ( 0.000 -1.516 1.858) 2.397 3.502 ( 0.000 2.469 -3.769) 4.505 3.557 ( 0.000 -1.607 3.036) 3.435 3.656 ( 0.000 3.997 -6.566) 7.687 3.844 ( 0.000 20.870 2.978) 21.081 3.916 ( 0.000 16.041 -3.331) 16.384 4.082 ( 0.000 -0.020 1.991) 1.991 4.114 ( 0.000 4.286 -0.732) 4.348 4.220 ( 0.000 -0.971 3.699) 3.824 4.285 ( 0.000 -0.435 -2.277) 2.318 5.276 ( 0.000 -3.857 1.074) 4.004 5.298 ( 0.000 -5.203 -1.066) 5.311 5.384 ( 0.000 1.662 1.779) 2.435 5.470 ( 0.000 0.138 -5.378) 5.380 5.626 ( 0.000 3.093 5.279) 6.118 5.699 ( 0.000 6.329 -2.308) 6.737 5.936 ( 0.000 -2.452 6.052) 6.530 6.088 ( 0.000 -8.479 -5.943) 10.355 6.366 ( 0.000 1.693 11.137) 11.265 6.624 ( 0.000 -9.297 -11.589) 14.857 7.425 ( 0.000 -21.498 18.565) 28.405 7.727 ( 0.000 -25.198 -11.408) 27.660 8.147 ( 0.000 10.396 9.821) 14.301 8.203 ( 0.000 9.646 -0.708) 9.672 8.209 ( 0.000 14.367 3.655) 14.824 8.314 ( 0.000 11.985 -2.579) 12.259 8.643 ( 0.000 17.853 4.703) 18.462 8.676 ( 0.000 -11.224 1.291) 11.298 8.990 ( 0.000 -55.306 1.285) 55.321 9.110 ( 0.000 -34.919 -6.919) 35.598 9.309 ( 0.000 -7.094 29.763) 30.597 9.554 ( 0.000 -14.030 0.882) 14.058 9.649 ( 0.000 -2.408 2.052) 3.163 9.652 ( 0.000 -17.185 0.564) 17.194 9.707 ( 0.000 -12.292 -5.856) 13.615 10.004 ( 0.000 -1.818 -27.982) 28.041 10.990 ( 0.000 23.969 0.955) 23.988 11.015 ( 0.000 23.350 -1.388) 23.391 11.349 ( 0.000 5.044 7.935) 9.402 11.495 ( 0.000 2.058 -6.397) 6.720 11.767 ( 0.000 40.075 3.263) 40.208 11.834 ( 0.000 26.927 -3.129) 27.109 11.982 ( 0.000 -3.433 1.394) 3.705 12.002 ( 0.000 7.150 -0.513) 7.169 12.080 ( 0.000 -6.627 2.424) 7.056 12.129 ( 0.000 -8.618 -2.240) 8.904 14.329 ( 0.000 -17.675 1.069) 17.708 14.357 ( 0.000 -17.737 -1.682) 17.817 14.516 ( 0.000 -0.513 0.942) 1.072 14.538 ( 0.000 -0.559 -1.306) 1.421 14.702 ( 0.000 -0.360 0.913) 0.981 14.720 ( 0.000 -0.146 -0.862) 0.874 14.937 ( 0.000 0.976 2.817) 2.981 14.995 ( 0.000 2.067 -3.011) 3.652 15.406 ( 0.000 -13.239 3.583) 13.715 15.478 ( 0.000 -12.111 -3.485) 12.602 15.677 ( 0.000 8.012 6.649) 10.412 15.839 ( 0.000 11.747 -9.987) 15.419 16.532 ( 0.000 5.579 4.684) 7.285 16.622 ( 0.000 -0.759 -3.030) 3.124 16.679 ( 0.000 1.080 -1.251) 1.653 16.695 ( 0.000 -1.623 -1.757) 2.392 17.079 ( 0.000 19.850 0.142) 19.850 17.091 ( 0.000 19.904 -1.411) 19.954 17.538 ( 0.000 7.357 5.923) 9.445 17.655 ( 0.000 4.147 -4.223) 5.919 17.799 ( 0.000 4.459 6.213) 7.648 17.931 ( 0.000 -1.211 -4.969) 5.114 18.069 ( 0.000 0.699 0.283) 0.754 18.071 ( 0.000 2.497 -0.738) 2.604 18.782 ( 0.000 -2.076 0.536) 2.144 18.792 ( 0.000 -2.174 -0.458) 2.222 19.181 ( 0.000 -0.371 0.220) 0.431 19.189 ( 0.000 -0.018 -0.554) 0.554 19.381 ( 0.000 -6.583 2.867) 7.180 19.418 ( 0.000 -4.984 -1.091) 5.102 19.494 ( 0.000 -4.722 9.833) 10.908 19.677 ( 0.000 -11.888 -8.020) 14.340 20.063 ( 0.000 10.425 -0.317) 10.430 20.179 ( 0.000 6.610 -9.833) 11.848 ======================= Grid point 100 (37/45) ======================= q-point: ( 0.12 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 7.878 7.521 5.943) 12.407 1.091 ( 8.634 6.894 7.833) 13.543 1.250 ( 0.089 11.889 6.315) 13.462 1.407 ( -1.457 3.864 4.667) 6.231 1.463 ( 3.169 9.010 -5.846) 11.198 1.490 ( 3.649 10.435 7.057) 13.115 1.660 ( 1.701 0.539 -5.937) 6.200 1.751 ( 3.128 13.666 -7.435) 15.869 1.949 ( 4.663 -2.469 13.391) 14.393 1.958 ( 2.801 1.758 1.192) 3.516 2.001 ( 2.417 2.391 -2.893) 4.464 2.134 ( 10.287 4.354 17.730) 20.955 2.270 ( 1.526 -4.191 -0.202) 4.465 2.354 ( -1.629 -0.315 -2.530) 3.025 2.398 ( 1.940 2.376 0.219) 3.076 2.435 ( -3.348 -1.968 5.731) 6.923 2.559 ( -0.245 5.176 8.964) 10.353 2.619 ( -2.285 5.747 -3.507) 7.110 2.719 ( 3.486 0.293 -0.308) 3.512 2.754 ( -2.740 -2.484 -7.101) 8.007 2.836 ( 3.188 4.799 -6.491) 8.679 2.869 ( 6.856 -0.766 -4.830) 8.421 2.916 ( -4.974 0.739 -1.682) 5.302 2.965 ( -1.839 4.498 -3.947) 6.261 3.068 ( 0.179 2.687 -5.959) 6.539 3.163 ( -1.860 -6.846 -2.110) 7.401 3.243 ( 7.276 -3.794 -4.149) 9.195 3.273 ( -1.355 -1.849 -8.721) 9.017 3.471 ( 3.743 2.175 -1.709) 4.654 3.505 ( -1.729 -2.630 -0.026) 3.148 3.527 ( -1.565 -5.499 -0.574) 5.746 3.694 ( 2.336 7.477 -2.274) 8.156 3.800 ( -1.974 21.241 1.890) 21.417 3.871 ( -4.314 12.182 -2.155) 13.101 4.058 ( -6.839 4.555 1.507) 8.354 4.085 ( 1.399 7.841 0.687) 7.994 4.216 ( -2.903 1.549 0.013) 3.290 4.252 ( -0.972 0.448 -0.583) 1.219 5.176 ( -5.770 -2.276 1.912) 6.491 5.226 ( -5.293 -3.884 -1.947) 6.848 5.376 ( -0.561 0.729 0.162) 0.934 5.550 ( 6.074 1.228 -2.476) 6.673 5.596 ( -2.213 3.783 0.180) 4.387 5.754 ( 4.402 6.595 3.235) 8.564 5.974 ( 2.542 0.160 2.141) 3.327 6.125 ( 3.002 -4.856 -4.005) 6.974 6.409 ( 3.486 -1.853 13.630) 14.190 6.708 ( 5.371 -14.701 -12.513) 20.039 7.360 ( -6.533 -21.111 16.384) 27.510 7.654 ( -6.817 -25.908 -9.818) 28.532 8.084 ( -6.094 11.730 10.263) 16.735 8.184 ( -1.668 8.655 -1.400) 8.925 8.223 ( 1.482 13.235 0.634) 13.333 8.305 ( -0.499 14.873 -0.204) 14.883 8.570 ( -6.359 15.449 4.723) 17.362 8.674 ( -1.314 1.899 1.222) 2.613 8.961 ( -3.248 -48.236 -4.027) 48.512 9.094 ( -0.455 -47.175 -1.457) 47.200 9.225 ( -6.772 -9.597 26.494) 28.981 9.538 ( -1.666 -13.279 -1.405) 13.457 9.609 ( -2.087 -10.764 -0.022) 10.964 9.671 ( -0.839 -14.119 0.054) 14.144 9.706 ( 0.340 -12.082 -3.144) 12.489 9.904 ( -8.383 -0.853 -23.670) 25.125 11.008 ( 1.790 24.417 0.511) 24.487 11.050 ( 2.809 24.154 -0.631) 24.325 11.293 ( -4.429 8.718 7.220) 12.155 11.429 ( -5.612 5.013 -5.727) 9.456 11.753 ( 0.026 33.756 1.594) 33.794 11.874 ( 0.649 36.913 -2.222) 36.986 11.979 ( 2.116 -8.750 0.467) 9.014 12.020 ( 0.761 2.097 0.259) 2.246 12.114 ( 3.283 -7.933 2.467) 8.933 12.175 ( 3.353 -5.487 -2.325) 6.838 14.309 ( -0.163 -17.852 -0.461) 17.859 14.411 ( 1.546 -23.846 -0.319) 23.899 14.510 ( 2.310 5.245 -0.437) 5.748 14.613 ( 4.159 -0.198 0.634) 4.212 14.718 ( 2.333 -0.461 -0.348) 2.404 14.732 ( 2.305 0.337 -0.566) 2.397 14.931 ( -0.199 -0.818 1.565) 1.777 15.045 ( 3.876 1.486 -2.052) 4.631 15.371 ( -2.828 -13.407 1.204) 13.754 15.516 ( 3.226 -10.552 -1.018) 11.081 15.649 ( -2.299 7.800 6.001) 10.106 15.791 ( -3.973 11.018 -8.349) 14.384 16.528 ( -0.480 6.867 3.900) 7.912 16.600 ( -1.725 -0.082 -1.219) 2.114 16.658 ( -1.845 -3.060 -2.231) 4.213 16.772 ( 4.374 -2.037 -0.894) 4.908 17.107 ( 2.688 18.415 -0.433) 18.616 17.120 ( 3.552 18.663 -0.155) 18.998 17.485 ( -4.495 7.272 5.561) 10.199 17.614 ( -4.066 5.509 -4.363) 8.119 17.789 ( -1.862 0.630 1.296) 2.354 17.935 ( 0.440 2.091 -1.868) 2.838 18.028 ( -0.296 -2.755 0.076) 2.771 18.135 ( 1.838 2.376 1.060) 3.185 18.627 ( -9.008 -0.759 1.208) 9.120 18.788 ( -4.128 2.845 -2.898) 5.791 19.140 ( -2.592 -0.858 0.351) 2.752 19.166 ( -2.188 0.246 -0.602) 2.283 19.330 ( -1.802 -5.473 1.569) 5.972 19.439 ( -2.095 -1.096 3.390) 4.133 19.531 ( 2.999 -5.908 3.978) 7.728 19.664 ( 0.001 -14.066 -6.528) 15.507 19.973 ( -5.664 6.633 -0.532) 8.739 20.240 ( 2.122 5.119 -5.509) 7.814 ======================= Grid point 101 (38/45) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 6.104 7.903 2.730) 10.352 1.286 ( 3.396 11.969 -0.014) 12.441 1.343 ( 11.579 1.922 11.085) 16.144 1.383 ( 0.597 3.297 7.667) 8.367 1.492 ( 2.133 3.833 0.427) 4.407 1.640 ( 8.611 4.690 0.581) 9.823 1.723 ( 5.274 1.582 -6.598) 8.594 1.834 ( 4.546 8.686 -4.594) 10.827 1.955 ( -1.367 0.727 2.537) 2.972 1.970 ( 0.404 2.805 -0.299) 2.850 2.139 ( 8.381 0.043 5.391) 9.965 2.265 ( 0.011 -3.318 2.099) 3.926 2.325 ( -2.108 -1.544 0.059) 2.613 2.366 ( 1.447 0.637 -0.417) 1.635 2.408 ( 0.686 -5.150 -0.274) 5.202 2.426 ( 4.191 -0.152 4.451) 6.115 2.553 ( -0.363 -4.172 1.213) 4.360 2.624 ( -1.769 2.751 -1.647) 3.662 2.717 ( 3.814 0.695 -0.553) 3.916 2.761 ( -3.219 0.708 2.667) 4.240 2.798 ( 0.468 1.881 -1.067) 2.212 2.905 ( 2.380 2.063 -6.590) 7.304 2.944 ( -1.049 10.155 -1.145) 10.274 2.986 ( 2.368 1.659 1.491) 3.254 3.046 ( -0.791 0.063 -0.736) 1.083 3.168 ( 3.267 -1.104 -7.514) 8.268 3.235 ( -1.973 -4.358 -7.476) 8.876 3.379 ( 0.370 -3.538 -1.315) 3.792 3.463 ( 2.509 3.030 0.901) 4.036 3.502 ( 0.572 2.891 -0.951) 3.097 3.570 ( 3.064 -0.343 -3.672) 4.795 3.727 ( -0.102 2.360 -1.001) 2.565 3.790 ( 1.079 15.735 -1.278) 15.823 3.830 ( 1.915 17.362 -2.110) 17.594 3.885 ( -7.484 3.021 -0.407) 8.081 4.077 ( -4.895 9.814 -0.622) 10.985 4.150 ( 0.132 10.049 0.621) 10.069 4.228 ( -2.281 3.208 -1.224) 4.123 5.114 ( -0.798 -1.814 0.758) 2.122 5.150 ( -1.633 -2.280 -0.639) 2.876 5.353 ( -1.760 2.324 -0.529) 2.963 5.541 ( -2.998 7.641 -0.744) 8.242 5.686 ( 6.845 1.599 0.318) 7.036 5.876 ( 7.539 6.375 3.765) 10.567 6.013 ( 1.330 3.649 -0.638) 3.936 6.195 ( 3.879 -0.150 -0.278) 3.892 6.458 ( 0.546 -6.588 14.251) 15.710 6.732 ( -3.943 -19.391 -7.812) 21.274 7.163 ( -12.475 -19.517 8.166) 24.561 7.490 ( -8.547 -26.555 -3.745) 28.147 7.914 ( -9.780 13.992 5.984) 18.090 8.141 ( -2.783 6.297 -1.882) 7.137 8.254 ( 0.839 15.494 -0.031) 15.517 8.317 ( 1.790 16.643 0.881) 16.762 8.425 ( -6.796 14.117 4.088) 16.192 8.569 ( -8.910 15.898 -2.492) 18.394 8.922 ( 0.716 -45.620 -0.808) 45.632 9.084 ( -2.195 -21.956 16.209) 27.380 9.115 ( -1.754 -48.357 2.486) 48.453 9.473 ( -5.209 -14.138 -9.553) 17.840 9.571 ( -1.861 -11.826 -0.680) 11.991 9.612 ( -4.614 -16.009 -5.972) 17.699 9.680 ( -3.565 -11.494 -1.709) 12.155 9.782 ( -1.506 -7.988 -4.411) 9.248 11.052 ( 2.238 25.644 0.921) 25.758 11.101 ( 1.344 26.152 0.381) 26.189 11.213 ( -2.483 12.825 4.631) 13.859 11.318 ( -4.750 8.521 -4.498) 10.743 11.755 ( -0.060 35.066 0.412) 35.069 11.873 ( 0.279 36.061 -0.853) 36.073 12.031 ( 2.209 -6.332 0.924) 6.769 12.056 ( 2.499 -3.549 -1.041) 4.464 12.181 ( 2.962 -8.095 1.818) 8.810 12.236 ( 2.380 -5.963 -2.215) 6.792 14.319 ( 0.883 -18.947 -0.712) 18.981 14.411 ( -0.511 -19.987 -0.809) 20.010 14.568 ( 2.234 0.229 0.652) 2.339 14.664 ( 1.575 0.400 -1.593) 2.276 14.802 ( 4.352 0.408 1.214) 4.537 14.841 ( 7.395 -0.079 -0.879) 7.448 14.940 ( 1.856 -2.700 0.880) 3.393 15.108 ( 1.586 -3.808 -2.431) 4.788 15.307 ( -3.362 -10.817 -0.626) 11.344 15.568 ( -0.767 -9.331 2.091) 9.593 15.636 ( 3.583 6.936 2.681) 8.254 15.714 ( -2.688 10.736 -4.885) 12.098 16.498 ( -2.912 4.095 1.984) 5.402 16.553 ( -2.681 2.351 0.180) 3.571 16.598 ( -3.157 -2.885 -0.546) 4.311 16.835 ( 1.698 -2.483 -3.465) 4.589 17.172 ( 3.046 12.986 0.453) 13.346 17.219 ( 4.312 17.302 -0.421) 17.836 17.399 ( -2.653 5.801 3.762) 7.406 17.516 ( -4.052 6.238 -4.848) 8.879 17.719 ( -4.968 -1.303 2.799) 5.849 17.918 ( -2.638 3.970 1.314) 4.945 18.027 ( -0.549 -1.341 -1.295) 1.943 18.120 ( -3.612 -0.115 -0.300) 3.626 18.496 ( -2.488 5.338 6.057) 8.448 18.700 ( -3.726 5.308 -7.530) 9.938 19.094 ( -1.729 -0.408 1.428) 2.279 19.125 ( -1.621 0.032 -1.150) 1.988 19.315 ( 0.118 -4.813 1.254) 4.975 19.392 ( -1.901 -3.359 1.581) 4.171 19.533 ( -1.436 -5.099 -0.788) 5.356 19.677 ( -0.792 -4.714 -2.393) 5.345 19.884 ( -2.237 -4.859 1.596) 5.582 20.225 ( -3.353 1.286 -1.944) 4.084 ======================= Grid point 102 (39/45) ======================= q-point: ( 0.38 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 3.924 7.147 2.553) 8.544 1.327 ( 0.314 5.750 -0.977) 5.841 1.379 ( 2.054 6.783 4.320) 8.300 1.450 ( -0.419 2.712 -1.484) 3.120 1.705 ( 13.809 0.303 11.103) 17.722 1.767 ( 5.737 3.123 5.289) 8.405 1.896 ( 6.648 -1.031 -2.434) 7.154 1.901 ( 2.912 3.192 -1.167) 4.475 1.930 ( 0.218 1.772 -0.342) 1.818 2.009 ( 3.703 2.393 -0.587) 4.448 2.210 ( -3.206 -4.421 4.818) 7.282 2.256 ( -2.557 0.879 1.432) 3.059 2.297 ( 2.545 -1.406 -1.376) 3.217 2.376 ( 0.290 -0.333 -1.301) 1.374 2.419 ( -0.511 -2.957 -1.948) 3.578 2.447 ( 0.074 -3.727 -2.234) 4.346 2.491 ( -3.223 -7.053 -0.062) 7.755 2.624 ( -2.498 -2.881 -6.386) 7.437 2.654 ( -1.111 -4.405 1.759) 4.872 2.764 ( -4.003 -1.060 -3.272) 5.278 2.851 ( 0.178 7.555 -1.430) 7.691 2.905 ( 4.787 5.273 -3.525) 7.946 2.980 ( -1.482 1.048 -1.851) 2.593 2.990 ( 3.223 9.759 -3.388) 10.822 3.077 ( 0.968 3.866 0.104) 3.987 3.169 ( -0.118 3.347 -8.213) 8.870 3.272 ( -0.814 -0.529 0.055) 0.972 3.343 ( -1.254 1.728 -0.023) 2.135 3.452 ( 0.860 1.856 1.465) 2.516 3.523 ( -0.531 -0.095 -0.576) 0.789 3.659 ( 2.387 0.662 2.092) 3.242 3.741 ( 3.841 1.550 3.158) 5.208 3.761 ( -0.792 18.571 2.650) 18.776 3.838 ( -2.457 7.761 -3.328) 8.795 3.922 ( 5.443 4.938 -5.476) 9.164 4.019 ( 1.931 16.829 -1.303) 16.989 4.163 ( -1.015 11.072 -1.286) 11.193 4.171 ( -1.693 5.552 -1.689) 6.046 5.118 ( 0.780 -2.147 1.454) 2.708 5.146 ( 0.390 -0.442 1.397) 1.516 5.314 ( -1.776 4.697 -2.164) 5.468 5.488 ( -2.037 11.760 -0.518) 11.947 5.806 ( 4.592 1.855 1.862) 5.291 6.009 ( 2.138 -1.724 -0.112) 2.749 6.065 ( 6.699 15.041 2.906) 16.720 6.273 ( 3.648 -0.439 4.341) 5.687 6.432 ( -2.552 -6.849 8.508) 11.216 6.579 ( -9.223 -19.184 1.138) 21.316 6.904 ( -11.686 -19.420 -0.624) 22.674 7.329 ( -6.905 -24.408 0.371) 25.369 7.741 ( -6.313 14.723 0.180) 16.020 8.094 ( -1.140 3.649 -1.014) 3.955 8.219 ( -3.639 14.662 -0.765) 15.126 8.301 ( -7.085 11.855 5.459) 14.850 8.356 ( 1.536 18.063 0.363) 18.132 8.427 ( -2.424 14.802 -3.815) 15.477 8.972 ( 3.293 -36.112 3.681) 36.448 9.043 ( -1.066 -26.826 12.746) 29.720 9.124 ( 1.720 -47.416 -4.062) 47.620 9.341 ( -7.004 -14.807 -13.689) 21.347 9.519 ( -2.749 -15.899 -1.139) 16.175 9.535 ( -2.671 -13.512 -1.253) 13.830 9.626 ( -1.483 -18.821 0.543) 18.887 9.780 ( 0.263 -13.173 0.276) 13.179 11.072 ( -1.117 24.401 1.819) 24.494 11.103 ( 0.801 28.584 -0.339) 28.598 11.210 ( 0.850 16.393 1.700) 16.503 11.248 ( -1.954 12.052 -1.908) 12.357 11.751 ( -0.289 39.299 -0.546) 39.304 11.892 ( 1.303 39.580 0.884) 39.611 12.069 ( 1.432 -8.644 0.520) 8.777 12.094 ( 1.135 -5.780 -1.368) 6.048 12.227 ( 1.556 -9.600 0.301) 9.730 12.268 ( 0.838 -8.097 -1.308) 8.244 14.337 ( 0.768 -19.326 -1.033) 19.369 14.403 ( -0.277 -18.980 -0.693) 18.994 14.606 ( 1.738 -0.213 0.645) 1.866 14.696 ( 1.491 1.668 -1.372) 2.624 14.836 ( -0.044 -5.424 -0.012) 5.425 14.974 ( 4.299 -2.651 0.285) 5.059 15.017 ( 4.579 -0.038 0.438) 4.600 15.109 ( -0.661 -8.126 -3.618) 8.919 15.239 ( -3.319 -8.318 -1.619) 9.101 15.524 ( -2.441 -8.099 0.085) 8.459 15.669 ( 0.228 6.444 0.031) 6.449 15.777 ( 6.517 8.336 2.226) 10.813 16.416 ( -4.175 -5.509 0.130) 6.913 16.497 ( -2.843 3.806 1.721) 5.053 16.563 ( -0.564 3.373 -4.068) 5.315 16.862 ( 1.889 8.976 -2.814) 9.595 17.203 ( 0.141 5.126 0.780) 5.187 17.230 ( -1.378 9.816 -1.184) 9.983 17.351 ( -3.949 4.440 0.235) 5.946 17.523 ( 1.283 -7.391 2.375) 7.869 17.634 ( -0.457 9.510 1.075) 9.581 17.864 ( -1.150 6.955 0.988) 7.118 17.992 ( -3.047 7.298 -0.105) 7.909 18.026 ( -3.611 0.835 -2.049) 4.235 18.502 ( 0.913 7.306 5.963) 9.475 18.622 ( -3.893 7.820 -5.797) 10.484 19.079 ( 0.138 -0.417 1.452) 1.517 19.104 ( -0.402 -0.161 -0.676) 0.803 19.324 ( 0.582 -5.373 0.667) 5.445 19.369 ( -0.640 -7.111 -0.474) 7.156 19.520 ( 0.528 -6.550 -0.033) 6.572 19.622 ( -3.277 3.181 -0.377) 4.583 19.878 ( 0.722 -11.902 0.307) 11.928 20.131 ( -5.042 -2.122 -0.269) 5.477 ======================= Grid point 103 (40/45) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 6.551 1.974) 6.842 1.331 ( 0.000 5.566 0.998) 5.655 1.424 ( 0.000 3.317 -0.070) 3.317 1.425 ( -0.000 5.654 -0.546) 5.680 1.827 ( 0.000 0.142 6.870) 6.872 1.861 ( -0.000 2.730 3.894) 4.755 1.911 ( 0.000 -1.160 2.318) 2.592 1.968 ( 0.000 2.361 -2.496) 3.436 1.994 ( 0.000 -0.536 11.567) 11.580 2.060 ( 0.000 1.363 3.445) 3.705 2.189 ( 0.000 -1.235 -4.269) 4.444 2.190 ( -0.000 -2.309 0.408) 2.345 2.283 ( 0.000 -6.641 -0.623) 6.670 2.377 ( 0.000 -3.169 -2.101) 3.802 2.436 ( 0.000 0.016 -3.495) 3.495 2.439 ( 0.000 -1.921 -4.033) 4.467 2.471 ( 0.000 1.769 -4.034) 4.405 2.574 ( 0.000 -9.895 -0.077) 9.895 2.645 ( 0.000 -4.211 5.799) 7.167 2.705 ( 0.000 -4.678 -8.321) 9.545 2.858 ( 0.000 16.023 -7.738) 17.794 2.907 ( 0.000 1.851 -8.796) 8.988 3.019 ( 0.000 6.564 -1.205) 6.674 3.059 ( 0.000 3.745 1.899) 4.199 3.112 ( 0.000 2.333 -1.650) 2.858 3.142 ( -0.000 4.689 -1.695) 4.986 3.185 ( 0.000 3.529 -4.715) 5.890 3.319 ( 0.000 6.538 -1.772) 6.773 3.492 ( 0.000 -2.687 -0.389) 2.715 3.588 ( 0.000 -0.974 5.742) 5.824 3.643 ( -0.000 8.164 2.235) 8.465 3.676 ( -0.000 -0.530 0.300) 0.609 3.790 ( 0.000 14.809 -2.791) 15.069 3.878 ( 0.000 4.978 0.619) 5.016 4.015 ( 0.000 13.871 4.174) 14.486 4.023 ( -0.000 8.997 -0.633) 9.020 4.132 ( 0.000 13.324 -5.922) 14.581 4.170 ( 0.000 5.178 -1.481) 5.386 5.129 ( 0.000 -1.897 1.850) 2.650 5.149 ( 0.000 1.158 3.025) 3.239 5.295 ( 0.000 4.677 -3.918) 6.101 5.467 ( 0.000 13.437 -0.433) 13.444 5.855 ( 0.000 1.784 2.239) 2.863 6.020 ( 0.000 -0.067 -0.878) 0.881 6.165 ( 0.000 17.130 4.499) 17.711 6.348 ( 0.000 9.459 4.051) 10.290 6.358 ( 0.000 -20.568 7.526) 21.901 6.472 ( 0.000 -15.271 5.478) 16.224 6.766 ( 0.000 -21.521 -4.785) 22.047 7.250 ( 0.000 -21.983 0.712) 21.994 7.677 ( 0.000 13.738 -2.129) 13.902 8.096 ( 0.000 -0.141 -1.878) 1.883 8.169 ( 0.000 12.525 1.291) 12.591 8.204 ( 0.000 13.185 3.889) 13.747 8.373 ( 0.000 18.650 0.067) 18.650 8.416 ( 0.000 15.698 -2.425) 15.884 9.014 ( 0.000 -34.415 7.337) 35.189 9.033 ( 0.000 -40.205 8.389) 41.070 9.180 ( -0.000 -28.649 -8.392) 29.853 9.227 ( 0.000 -19.926 -8.211) 21.552 9.491 ( 0.000 -17.414 -0.598) 17.424 9.503 ( 0.000 -16.895 -1.813) 16.992 9.613 ( 0.000 -19.007 0.270) 19.009 9.783 ( 0.000 -14.390 0.746) 14.409 11.055 ( 0.000 25.301 0.096) 25.301 11.115 ( 0.000 28.578 0.446) 28.582 11.211 ( 0.000 14.423 0.314) 14.427 11.239 ( 0.000 16.411 0.311) 16.414 11.747 ( 0.000 41.275 -0.754) 41.282 11.908 ( 0.000 42.171 1.661) 42.203 12.084 ( 0.000 -9.138 -0.553) 9.154 12.104 ( 0.000 -8.134 -0.686) 8.162 12.243 ( 0.000 -9.924 -0.873) 9.963 12.275 ( 0.000 -9.453 -0.421) 9.462 14.346 ( 0.000 -19.333 -1.313) 19.378 14.400 ( 0.000 -18.810 -0.467) 18.816 14.629 ( 0.000 0.105 -0.351) 0.367 14.711 ( 0.000 2.828 1.345) 3.132 14.836 ( 0.000 -6.929 -2.082) 7.235 15.001 ( 0.000 -11.667 0.613) 11.683 15.081 ( 0.000 0.665 -2.511) 2.597 15.104 ( 0.000 2.938 -1.215) 3.179 15.194 ( 0.000 -13.175 -2.102) 13.341 15.495 ( 0.000 -10.303 -0.580) 10.319 15.676 ( 0.000 6.730 0.778) 6.775 15.858 ( 0.000 8.524 3.789) 9.328 16.366 ( 0.000 -9.042 -1.027) 9.100 16.464 ( 0.000 7.728 0.764) 7.766 16.556 ( 0.000 0.632 -6.007) 6.040 16.898 ( 0.000 22.761 -0.330) 22.764 17.199 ( 0.000 14.404 -0.903) 14.432 17.249 ( 0.000 6.013 -0.256) 6.018 17.250 ( -0.000 -21.614 1.470) 21.664 17.521 ( 0.000 -1.410 7.218) 7.354 17.651 ( 0.000 6.915 -5.337) 8.735 17.876 ( 0.000 0.163 -1.371) 1.380 17.947 ( 0.000 5.382 1.859) 5.694 17.995 ( -0.000 18.962 -0.250) 18.963 18.494 ( 0.000 4.777 0.047) 4.778 18.584 ( 0.000 11.799 0.224) 11.801 19.084 ( 0.000 -0.777 0.275) 0.824 19.103 ( 0.000 0.241 0.676) 0.718 19.333 ( 0.000 -4.781 -0.906) 4.866 19.359 ( 0.000 -10.784 -0.221) 10.786 19.536 ( 0.000 -7.741 1.282) 7.847 19.583 ( 0.000 4.212 0.810) 4.289 19.890 ( 0.000 -11.893 -1.666) 12.009 20.068 ( 0.000 -3.473 0.547) 3.516 ======================= Grid point 108 (41/45) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 5.032 5.059) 7.136 1.098 ( 0.000 0.702 0.251) 0.746 1.456 ( 0.000 8.324 8.038) 11.572 1.553 ( 0.000 5.444 2.385) 5.944 1.567 ( 0.000 0.299 2.102) 2.123 1.600 ( 0.000 -1.207 0.981) 1.555 1.672 ( 0.000 7.980 9.048) 12.064 1.811 ( 0.000 -5.963 12.368) 13.731 1.939 ( 0.000 2.958 -0.821) 3.070 1.957 ( 0.000 5.786 -2.333) 6.239 1.979 ( 0.000 0.966 -4.708) 4.806 2.109 ( 0.000 -7.296 -3.422) 8.059 2.354 ( 0.000 9.775 9.393) 13.556 2.398 ( 0.000 -0.611 -0.128) 0.624 2.434 ( 0.000 8.231 7.869) 11.387 2.515 ( 0.000 5.475 -1.957) 5.814 2.561 ( 0.000 -3.177 -3.560) 4.771 2.654 ( 0.000 5.061 -0.786) 5.122 2.804 ( 0.000 2.054 2.441) 3.191 2.814 ( 0.000 3.382 6.013) 6.899 2.879 ( 0.000 2.687 -3.974) 4.797 2.921 ( 0.000 6.752 -5.582) 8.760 2.926 ( 0.000 -6.371 -4.492) 7.795 2.960 ( 0.000 -5.843 -12.144) 13.476 2.971 ( 0.000 -6.175 -0.397) 6.188 3.043 ( 0.000 -2.559 -5.401) 5.977 3.122 ( 0.000 1.005 -4.916) 5.017 3.206 ( 0.000 -5.813 -8.229) 10.075 3.390 ( 0.000 -3.650 1.399) 3.909 3.404 ( 0.000 -6.827 2.474) 7.262 3.507 ( 0.000 0.467 -4.635) 4.658 3.552 ( 0.000 -4.725 -6.472) 8.013 4.092 ( 0.000 1.788 5.327) 5.619 4.138 ( 0.000 -1.965 6.626) 6.911 4.181 ( 0.000 3.257 -3.138) 4.522 4.241 ( 0.000 -2.101 -3.340) 3.946 4.585 ( 0.000 33.744 0.298) 33.745 4.614 ( 0.000 37.563 -2.929) 37.677 5.101 ( 0.000 -16.655 1.203) 16.699 5.135 ( 0.000 -13.766 -1.885) 13.894 5.381 ( 0.000 -0.287 0.645) 0.706 5.415 ( 0.000 -3.203 -1.603) 3.582 5.771 ( 0.000 6.246 5.753) 8.492 5.837 ( 0.000 1.194 -0.628) 1.349 5.845 ( 0.000 -1.181 1.463) 1.880 5.893 ( 0.000 -5.405 -3.069) 6.216 6.647 ( 0.000 29.610 4.494) 29.949 6.752 ( 0.000 22.452 -5.243) 23.057 7.096 ( 0.000 -9.691 12.453) 15.780 7.274 ( 0.000 -18.487 -5.378) 19.254 7.673 ( 0.000 -51.643 4.538) 51.842 7.785 ( 0.000 -51.671 -6.625) 52.093 8.382 ( 0.000 9.430 9.055) 13.073 8.431 ( 0.000 7.249 2.588) 7.697 8.574 ( 0.000 18.440 6.846) 19.670 8.683 ( 0.000 15.592 -1.944) 15.712 8.951 ( 0.000 -3.244 3.728) 4.942 9.005 ( 0.000 6.877 -1.311) 7.001 9.134 ( 0.000 -7.389 17.199) 18.719 9.272 ( 0.000 -14.326 5.813) 15.461 9.316 ( 0.000 -8.301 7.606) 11.259 9.491 ( 0.000 -11.897 8.258) 14.482 9.701 ( 0.000 9.182 -20.645) 22.595 9.907 ( 0.000 -8.897 -25.643) 27.143 11.370 ( 0.000 14.328 2.430) 14.533 11.392 ( 0.000 16.761 -0.095) 16.762 11.549 ( 0.000 14.399 0.986) 14.433 11.589 ( 0.000 7.961 -2.489) 8.340 11.716 ( 0.000 -12.026 2.741) 12.334 11.758 ( 0.000 -9.429 -1.236) 9.510 11.826 ( 0.000 -14.748 2.753) 15.003 11.878 ( 0.000 -15.097 -2.210) 15.258 12.786 ( 0.000 49.828 2.914) 49.913 12.846 ( 0.000 48.143 -2.855) 48.227 13.699 ( 0.000 -41.857 1.570) 41.886 13.733 ( 0.000 -40.935 -1.628) 40.967 14.588 ( 0.000 4.313 0.981) 4.423 14.609 ( 0.000 3.493 -1.061) 3.651 14.682 ( 0.000 -1.204 0.907) 1.508 14.701 ( 0.000 -1.822 -0.925) 2.043 14.981 ( 0.000 3.209 2.658) 4.167 15.028 ( 0.000 -0.095 -1.819) 1.822 15.222 ( 0.000 -2.976 2.343) 3.788 15.280 ( 0.000 -7.169 -3.110) 7.815 15.870 ( 0.000 8.778 4.646) 9.932 15.968 ( 0.000 -0.019 -4.836) 4.836 16.588 ( 0.000 -0.924 -0.702) 1.160 16.589 ( 0.000 0.020 -0.284) 0.285 16.696 ( 0.000 2.170 0.699) 2.280 16.719 ( 0.000 0.952 -1.070) 1.432 17.419 ( 0.000 10.343 -1.297) 10.424 17.425 ( 0.000 11.170 -1.651) 11.291 17.671 ( 0.000 4.837 2.751) 5.565 17.724 ( 0.000 0.908 -2.383) 2.550 17.881 ( 0.000 2.908 2.645) 3.931 17.899 ( 0.000 -0.583 1.197) 1.332 18.111 ( 0.000 3.750 2.452) 4.481 18.141 ( 0.000 2.554 -1.198) 2.821 18.704 ( 0.000 -4.707 0.168) 4.710 18.704 ( 0.000 -4.948 -0.004) 4.948 19.174 ( 0.000 -0.339 0.081) 0.349 19.178 ( 0.000 -0.932 -0.504) 1.060 19.282 ( 0.000 -1.881 1.649) 2.501 19.306 ( 0.000 -4.435 -0.941) 4.534 19.455 ( 0.000 0.229 4.056) 4.062 19.506 ( 0.000 -5.269 -1.091) 5.380 20.220 ( 0.000 5.045 -7.925) 9.394 20.257 ( 0.000 1.156 -10.186) 10.251 ======================= Grid point 109 (42/45) ======================= q-point: ( 0.12 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 7.378 3.901 2.963) 8.857 1.167 ( 6.627 1.099 3.038) 7.372 1.449 ( 0.531 8.484 3.722) 9.280 1.515 ( -1.023 5.934 4.413) 7.465 1.558 ( -1.245 0.421 1.300) 1.848 1.619 ( 2.054 -4.539 1.174) 5.118 1.750 ( 4.278 12.050 4.843) 13.673 1.883 ( 5.147 -3.015 9.454) 11.178 1.952 ( 0.582 4.965 2.874) 5.766 1.979 ( 2.402 1.290 -2.139) 3.466 2.012 ( 3.829 -1.143 -3.431) 5.267 2.126 ( 0.731 -8.953 -2.244) 9.259 2.235 ( -4.292 3.849 5.093) 7.692 2.304 ( -4.137 -3.741 0.212) 5.582 2.500 ( -1.409 7.478 -2.833) 8.120 2.526 ( 0.980 9.100 4.175) 10.060 2.602 ( -4.471 -0.803 2.614) 5.241 2.669 ( -0.179 -2.485 0.581) 2.558 2.749 ( 2.181 6.914 3.623) 8.105 2.792 ( -2.791 1.662 -4.725) 5.734 2.824 ( -2.435 -2.185 -3.499) 4.790 2.870 ( 0.143 0.926 -0.108) 0.943 2.945 ( 1.710 -3.093 -3.631) 5.067 3.009 ( 0.856 -5.342 0.395) 5.425 3.027 ( 3.770 -0.739 -2.058) 4.358 3.091 ( 1.447 -2.429 -5.950) 6.587 3.167 ( 4.857 1.676 -7.625) 9.195 3.229 ( 2.115 -3.099 -8.774) 9.542 3.394 ( 4.129 0.037 -4.363) 6.008 3.453 ( 2.890 -3.219 0.461) 4.351 3.513 ( 0.765 0.556 -2.059) 2.265 3.585 ( 2.519 -7.451 -4.193) 8.914 4.040 ( -3.667 4.381 3.252) 6.574 4.086 ( -5.903 1.022 1.158) 6.102 4.205 ( 1.328 0.242 0.688) 1.515 4.234 ( -0.100 -1.869 -1.459) 2.374 4.544 ( -2.442 35.757 -0.295) 35.841 4.648 ( 1.731 33.928 -1.204) 33.994 5.057 ( -3.428 -14.831 0.996) 15.255 5.096 ( -2.575 -9.893 -1.436) 10.323 5.384 ( 1.073 0.996 -1.267) 1.936 5.450 ( 2.582 -5.372 -0.262) 5.966 5.795 ( 2.569 4.395 4.165) 6.577 5.843 ( 2.600 3.770 -1.516) 4.824 5.925 ( 3.740 -8.467 3.114) 9.766 5.969 ( 7.411 -1.247 -1.403) 7.645 6.651 ( -0.217 27.592 4.211) 27.913 6.755 ( -0.290 21.935 -4.113) 22.319 7.043 ( -4.841 -9.952 11.651) 16.069 7.234 ( -4.810 -10.145 -4.933) 12.263 7.657 ( 0.145 -55.283 3.478) 55.393 7.827 ( 2.703 -53.712 -4.931) 54.005 8.313 ( -6.552 8.654 9.265) 14.271 8.381 ( -4.877 3.320 1.960) 6.217 8.583 ( 1.242 18.558 4.162) 19.059 8.685 ( 0.343 18.377 -1.106) 18.414 8.914 ( -2.913 -0.314 2.469) 3.831 8.990 ( -3.272 13.796 0.885) 14.206 9.076 ( -4.158 -7.514 16.151) 18.292 9.255 ( -2.173 -18.681 -0.286) 18.809 9.294 ( -1.772 -8.118 7.986) 11.525 9.431 ( -6.094 -12.552 4.176) 14.565 9.637 ( -5.292 4.950 -14.567) 16.269 9.810 ( -8.773 -8.746 -21.707) 24.993 11.371 ( 1.129 14.781 2.465) 15.027 11.444 ( 3.841 15.890 -0.023) 16.347 11.535 ( -1.306 12.929 -0.326) 12.999 11.580 ( -0.388 12.152 -1.551) 12.257 11.728 ( 1.596 -10.396 1.987) 10.704 11.773 ( 0.921 -10.730 -1.031) 10.818 11.857 ( 2.700 -15.019 2.290) 15.431 11.902 ( 2.098 -14.953 -2.033) 15.236 12.778 ( -0.838 49.183 1.708) 49.220 12.849 ( 0.269 48.306 -1.768) 48.339 13.688 ( -0.709 -41.862 0.531) 41.872 13.745 ( 0.775 -41.733 -0.723) 41.746 14.618 ( 1.345 5.022 -0.397) 5.214 14.665 ( 1.767 2.908 0.008) 3.403 14.697 ( 4.534 -1.515 -0.072) 4.781 14.725 ( 3.816 -1.459 -0.256) 4.093 14.951 ( -2.173 2.640 1.065) 3.581 15.022 ( -1.581 -3.918 -0.473) 4.251 15.242 ( 2.358 1.089 0.253) 2.609 15.331 ( 3.857 -7.119 -0.946) 8.151 15.849 ( -1.474 9.434 4.197) 10.430 15.945 ( -1.858 1.413 -4.997) 5.516 16.551 ( -3.446 -0.158 0.482) 3.483 16.597 ( -0.557 -2.036 -0.878) 2.286 16.664 ( -2.450 3.244 0.017) 4.065 16.728 ( 0.313 -2.412 -0.519) 2.487 17.390 ( -2.168 7.878 -0.039) 8.171 17.421 ( -1.227 6.631 -2.728) 7.274 17.649 ( 0.136 10.737 2.840) 11.107 17.766 ( 2.380 5.550 -1.854) 6.317 17.832 ( -2.224 3.854 3.029) 5.383 17.920 ( -0.688 -3.698 2.306) 4.411 18.029 ( -3.618 3.916 -1.205) 5.466 18.141 ( -2.593 -3.447 0.008) 4.314 18.637 ( -2.323 2.918 0.915) 3.840 18.750 ( -0.541 -6.366 -0.496) 6.408 19.130 ( -2.222 0.281 0.040) 2.240 19.154 ( -2.042 -1.643 -0.481) 2.665 19.276 ( 0.083 1.091 0.608) 1.252 19.368 ( 3.479 -8.226 -0.605) 8.952 19.421 ( -2.185 0.027 2.002) 2.963 19.469 ( -3.037 -5.109 -0.556) 5.969 20.136 ( -6.472 8.259 -5.656) 11.920 20.255 ( -2.199 -3.221 -6.825) 7.861 ======================= Grid point 110 (43/45) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 7.019 5.207 0.713) 8.769 1.354 ( 9.876 -1.191 3.742) 10.628 1.470 ( 0.675 6.165 2.075) 6.540 1.531 ( 1.284 4.766 0.339) 4.947 1.571 ( 4.527 4.950 7.433) 10.013 1.684 ( 4.507 -4.181 1.637) 6.362 1.797 ( 2.087 11.770 -3.597) 12.483 1.945 ( 1.575 -1.024 2.907) 3.461 1.962 ( 0.663 1.152 2.677) 2.989 2.025 ( -1.932 1.425 -1.277) 2.719 2.111 ( 7.080 -2.195 3.639) 8.257 2.144 ( 1.275 -7.956 0.132) 8.059 2.229 ( 2.830 -2.174 2.473) 4.342 2.277 ( 0.212 -5.379 1.043) 5.483 2.414 ( -5.946 4.542 -0.863) 7.532 2.455 ( -5.880 0.119 1.355) 6.035 2.511 ( -3.729 0.330 0.948) 3.862 2.585 ( -4.917 -5.868 -1.934) 7.896 2.734 ( -4.475 1.525 -6.542) 8.072 2.778 ( -1.481 -2.252 -5.190) 5.848 2.866 ( 1.306 3.868 -0.184) 4.086 2.919 ( 6.751 1.296 2.905) 7.463 2.957 ( 0.903 0.354 0.509) 1.095 3.020 ( 4.931 -1.858 -2.099) 5.672 3.123 ( 3.350 3.873 -1.268) 5.276 3.165 ( 4.175 -1.966 -5.346) 7.062 3.231 ( 2.613 3.828 -4.434) 6.414 3.295 ( 2.451 -3.393 -1.487) 4.442 3.497 ( 2.960 0.769 -0.640) 3.124 3.507 ( 0.491 -0.557 -0.421) 0.854 3.565 ( 5.938 1.162 -5.756) 8.351 3.639 ( 3.380 -5.636 -4.556) 7.996 3.949 ( -4.324 4.129 -0.042) 5.979 3.988 ( -1.559 1.464 -0.660) 2.238 4.194 ( -0.764 4.581 0.382) 4.660 4.251 ( 0.392 -0.924 -0.229) 1.029 4.499 ( -2.109 36.608 0.613) 36.674 4.668 ( 0.215 30.475 -0.088) 30.476 5.001 ( -1.743 -13.170 1.829) 13.410 5.062 ( -0.672 -8.405 -2.830) 8.894 5.425 ( 2.652 4.684 -1.119) 5.497 5.515 ( 3.980 -4.683 1.044) 6.234 5.864 ( 4.016 -2.900 2.283) 5.454 5.927 ( 5.034 11.896 -2.007) 13.072 5.982 ( 1.220 -13.284 6.250) 14.732 6.129 ( 7.818 -2.898 0.108) 8.339 6.594 ( -6.364 18.425 1.359) 19.540 6.733 ( -1.458 24.912 -0.612) 24.962 6.920 ( -6.794 -4.166 10.892) 13.496 7.082 ( -9.316 -0.197 -4.269) 10.249 7.691 ( 2.495 -57.771 3.596) 57.936 7.858 ( -0.102 -58.771 -2.226) 58.813 8.155 ( -7.866 9.513 4.601) 13.173 8.255 ( -6.718 -0.295 0.067) 6.725 8.618 ( 1.864 17.577 3.439) 18.007 8.704 ( 1.363 18.698 -1.235) 18.788 8.834 ( -5.357 10.697 2.553) 12.233 8.852 ( -9.251 15.379 1.303) 17.994 9.008 ( -2.141 -1.982 11.121) 11.497 9.184 ( -4.262 -16.058 -2.634) 16.822 9.257 ( -4.255 -15.864 -0.551) 16.434 9.282 ( -4.760 -16.082 0.803) 16.791 9.514 ( -7.262 -3.135 -5.416) 9.586 9.610 ( -9.320 -9.561 -11.545) 17.652 11.413 ( 2.622 15.638 3.353) 16.207 11.511 ( -0.574 13.666 -2.584) 13.920 11.528 ( 3.945 17.181 -0.220) 17.629 11.582 ( 0.505 17.440 -0.287) 17.449 11.772 ( 2.472 -11.590 1.248) 11.916 11.797 ( 1.559 -12.014 -1.002) 12.156 11.915 ( 2.740 -15.443 1.062) 15.720 11.950 ( 2.397 -15.210 -1.316) 15.454 12.751 ( -1.766 48.922 -0.040) 48.953 12.854 ( 0.147 48.329 -0.328) 48.330 13.676 ( -0.470 -43.229 -0.260) 43.233 13.756 ( 0.284 -42.158 -0.221) 42.160 14.624 ( 0.163 3.389 -0.751) 3.475 14.669 ( 0.411 -0.799 -1.429) 1.688 14.825 ( 3.126 1.435 0.582) 3.489 14.843 ( 5.958 -0.179 -0.030) 5.961 14.927 ( 1.893 0.777 0.605) 2.134 14.975 ( -1.582 -4.804 -1.005) 5.157 15.285 ( 0.808 3.535 -0.955) 3.750 15.388 ( 0.759 -7.031 -0.219) 7.075 15.842 ( 1.153 10.398 2.665) 10.795 15.925 ( 0.967 5.155 -3.758) 6.453 16.435 ( -7.412 -0.639 2.925) 7.994 16.537 ( -4.665 -6.417 0.037) 7.934 16.638 ( -0.207 4.470 -1.928) 4.873 16.737 ( 0.955 -5.829 -2.619) 6.462 17.326 ( -4.654 3.749 0.108) 5.977 17.387 ( -1.354 -1.720 -0.786) 2.326 17.641 ( -3.037 16.619 5.089) 17.644 17.756 ( -4.783 15.410 -4.712) 16.809 17.843 ( 4.010 8.868 3.957) 10.506 17.886 ( -0.865 -4.560 1.660) 4.929 18.042 ( -2.608 -6.150 -0.843) 6.733 18.059 ( 2.991 -2.022 -1.630) 3.961 18.602 ( -1.028 5.186 4.498) 6.941 18.709 ( -1.957 -4.356 -3.863) 6.142 19.100 ( -0.995 1.336 0.648) 1.788 19.124 ( -1.077 -0.414 -0.963) 1.503 19.270 ( -1.287 1.039 1.529) 2.253 19.329 ( -3.823 -2.809 -1.670) 5.030 19.404 ( -2.077 -4.105 0.359) 4.614 19.489 ( 4.907 -9.801 -1.260) 11.033 19.979 ( -8.692 9.733 -1.591) 13.146 20.160 ( -6.796 -7.285 -2.503) 10.272 ======================= Grid point 111 (44/45) ======================= q-point: ( 0.38 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 4.616 6.473 0.871) 7.998 1.449 ( 1.010 3.767 -0.680) 3.959 1.501 ( 1.072 4.819 1.254) 5.094 1.567 ( 1.697 5.229 0.735) 5.546 1.718 ( 8.917 2.082 8.694) 12.627 1.794 ( 5.803 -1.212 5.063) 7.796 1.888 ( 5.973 1.772 -2.396) 6.675 1.943 ( -0.952 1.578 2.419) 3.041 1.982 ( -0.832 -3.527 -1.235) 3.828 1.987 ( 0.280 -2.002 -0.891) 2.209 2.127 ( -2.577 -0.390 7.866) 8.286 2.210 ( -0.098 -4.736 1.398) 4.939 2.271 ( 1.540 -1.712 4.473) 5.031 2.292 ( -0.073 -1.543 -3.687) 3.997 2.353 ( 0.495 -2.658 -2.553) 3.719 2.367 ( -0.133 -2.520 0.369) 2.551 2.438 ( -2.117 0.338 -3.199) 3.851 2.514 ( -2.730 -6.610 -0.520) 7.171 2.624 ( -5.817 1.357 -10.659) 12.218 2.678 ( -5.801 -4.157 -10.943) 13.064 2.946 ( 4.513 3.285 6.449) 8.529 2.983 ( 1.885 -0.487 5.683) 6.008 3.063 ( 4.109 5.559 -1.335) 7.040 3.109 ( 2.204 0.366 -2.518) 3.367 3.155 ( 0.176 3.743 -9.135) 9.874 3.193 ( 0.958 -0.749 -9.206) 9.286 3.302 ( 2.518 2.862 1.278) 4.021 3.351 ( 2.980 -1.063 1.282) 3.414 3.461 ( -2.882 0.416 1.358) 3.213 3.493 ( -0.700 -1.952 -1.183) 2.387 3.661 ( 1.274 0.874 -2.216) 2.701 3.703 ( 1.794 -2.942 -2.045) 4.007 3.983 ( 6.395 5.700 0.774) 8.602 4.019 ( 4.643 2.848 -0.063) 5.447 4.202 ( 1.092 4.805 -1.049) 5.038 4.236 ( -1.682 1.366 -1.260) 2.507 4.461 ( -1.289 38.617 1.101) 38.654 4.655 ( -1.425 28.404 0.128) 28.440 4.989 ( 0.525 -13.941 2.019) 14.096 5.055 ( -0.513 -10.729 -3.659) 11.347 5.476 ( 2.109 10.812 0.740) 11.040 5.606 ( 4.688 0.545 2.193) 5.204 5.942 ( 2.505 -13.143 3.149) 13.745 5.951 ( -3.545 -17.448 6.720) 19.030 6.024 ( 4.203 15.663 -1.362) 16.274 6.261 ( 4.081 -4.453 1.377) 6.195 6.428 ( -7.511 11.653 -1.421) 13.936 6.711 ( -0.272 10.304 0.881) 10.346 6.793 ( -5.233 22.661 7.009) 24.291 6.899 ( -8.007 5.812 -1.695) 10.038 7.732 ( 1.255 -57.485 2.963) 57.575 7.828 ( -2.014 -57.248 3.459) 57.388 8.028 ( -4.482 8.241 -1.798) 9.552 8.154 ( -2.754 -3.311 -3.917) 5.821 8.620 ( -5.280 20.886 1.853) 21.623 8.641 ( -5.746 12.061 4.616) 14.135 8.720 ( -2.246 7.745 -1.165) 8.147 8.763 ( 0.680 21.217 0.442) 21.233 9.014 ( 2.540 2.435 5.338) 6.394 9.109 ( -2.708 -18.811 -1.507) 19.064 9.144 ( -3.665 -15.089 -3.757) 15.976 9.258 ( -0.505 -17.791 -1.224) 17.840 9.333 ( -9.564 -3.995 -2.141) 10.583 9.479 ( -4.030 -15.377 -2.560) 16.101 11.459 ( 1.641 18.102 2.407) 18.335 11.507 ( 0.131 16.628 -1.926) 16.740 11.596 ( 1.716 20.360 0.125) 20.433 11.599 ( 1.833 18.827 -0.170) 18.917 11.815 ( 1.559 -14.619 0.209) 14.703 11.830 ( 1.435 -14.021 -0.475) 14.102 11.960 ( 1.661 -15.917 0.063) 16.003 11.990 ( 1.475 -16.272 -0.510) 16.347 12.715 ( -1.600 50.023 -0.949) 50.057 12.854 ( -0.112 48.480 0.256) 48.481 13.669 ( -0.248 -45.099 -0.767) 45.106 13.759 ( 0.050 -42.292 0.033) 42.292 14.640 ( 1.327 2.870 -0.979) 3.310 14.696 ( 2.281 -2.129 -1.765) 3.585 14.803 ( -2.648 0.692 0.176) 2.742 14.842 ( -3.709 -4.115 -0.716) 5.586 15.034 ( 6.030 0.905 0.050) 6.098 15.041 ( 5.556 -0.053 -0.760) 5.608 15.256 ( -3.397 3.514 -1.593) 5.141 15.356 ( -3.225 -6.856 -0.833) 7.622 15.869 ( 1.007 12.010 0.297) 12.056 16.009 ( 6.660 5.506 0.090) 8.642 16.285 ( -7.034 0.218 2.681) 7.531 16.463 ( -2.258 -8.253 2.485) 8.910 16.629 ( -0.713 4.627 -5.074) 6.904 16.782 ( 3.567 -11.205 -3.107) 12.163 17.224 ( -4.773 4.608 0.410) 6.647 17.359 ( -1.409 -8.295 1.662) 8.576 17.561 ( -3.746 16.584 3.104) 17.282 17.637 ( -5.703 17.780 -3.359) 18.972 17.813 ( -2.749 -7.390 2.531) 8.281 17.924 ( -5.240 -9.575 -1.624) 11.035 17.992 ( 5.858 20.629 -0.462) 21.450 18.244 ( 11.120 3.432 -0.216) 11.640 18.581 ( -2.587 3.699 4.378) 6.288 18.707 ( 1.838 -2.172 -1.490) 3.212 19.087 ( -0.417 1.581 0.752) 1.800 19.106 ( -0.283 0.295 -0.831) 0.927 19.212 ( -3.850 -3.278 1.287) 5.217 19.265 ( -2.349 -5.421 -1.027) 5.997 19.394 ( 0.612 1.033 -1.211) 1.705 19.575 ( 3.391 -12.492 -2.034) 13.103 19.811 ( -7.121 9.187 0.357) 11.629 20.012 ( -6.828 -9.331 -0.044) 11.562 ======================= Grid point 112 (45/45) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 0.000 5.131 0.961) 5.220 1.478 ( 0.000 1.255 -0.204) 1.271 1.504 ( -0.000 11.411 -0.175) 11.412 1.583 ( 0.000 7.525 0.413) 7.536 1.823 ( 0.000 -1.186 6.583) 6.688 1.870 ( 0.000 -3.954 5.511) 6.783 1.924 ( 0.000 3.297 2.034) 3.874 1.969 ( 0.000 -0.955 2.418) 2.600 1.987 ( 0.000 -6.725 -0.143) 6.727 2.006 ( 0.000 -8.975 -2.223) 9.247 2.059 ( -0.000 5.383 6.586) 8.506 2.170 ( 0.000 -3.087 6.695) 7.373 2.283 ( 0.000 -0.627 -1.968) 2.066 2.291 ( 0.000 3.878 1.645) 4.212 2.371 ( 0.000 -4.196 -0.944) 4.301 2.412 ( 0.000 -8.408 -6.667) 10.731 2.436 ( 0.000 -0.132 -5.159) 5.161 2.487 ( -0.000 -4.761 -2.978) 5.616 2.526 ( 0.000 3.737 -7.228) 8.137 2.611 ( 0.000 -4.702 -8.805) 9.982 2.965 ( 0.000 3.657 -3.288) 4.917 3.018 ( 0.000 -0.164 -0.826) 0.842 3.107 ( 0.000 1.490 3.271) 3.595 3.112 ( 0.000 1.859 1.709) 2.525 3.180 ( 0.000 3.579 -3.466) 4.983 3.224 ( 0.000 -0.041 -3.682) 3.682 3.268 ( 0.000 6.311 -5.139) 8.138 3.375 ( 0.000 -3.419 -2.827) 4.436 3.449 ( 0.000 2.671 0.516) 2.720 3.529 ( 0.000 -4.080 0.829) 4.163 3.660 ( 0.000 1.147 -0.440) 1.229 3.700 ( 0.000 -1.908 -1.190) 2.249 4.063 ( 0.000 8.450 0.735) 8.482 4.126 ( 0.000 1.418 0.302) 1.450 4.177 ( -0.000 5.765 0.012) 5.765 4.221 ( 0.000 1.768 1.067) 2.066 4.455 ( 0.000 38.899 -0.841) 38.908 4.631 ( 0.000 27.689 0.629) 27.696 5.006 ( 0.000 -14.014 -0.038) 14.014 5.041 ( 0.000 -12.927 -2.434) 13.154 5.499 ( 0.000 14.349 1.795) 14.461 5.671 ( 0.000 8.281 2.959) 8.794 5.876 ( 0.000 -23.712 6.593) 24.612 5.977 ( 0.000 -18.639 6.012) 19.584 6.078 ( 0.000 10.023 -2.700) 10.380 6.254 ( 0.000 21.095 -0.464) 21.100 6.387 ( -0.000 -16.374 -1.489) 16.442 6.703 ( 0.000 13.839 5.524) 14.901 6.767 ( -0.000 2.922 -1.195) 3.157 6.784 ( 0.000 35.467 1.576) 35.502 7.743 ( 0.000 -56.183 1.880) 56.214 7.806 ( 0.000 -56.480 5.496) 56.746 7.981 ( 0.000 9.514 -2.996) 9.974 8.131 ( 0.000 -5.590 -6.285) 8.411 8.527 ( 0.000 18.640 0.730) 18.654 8.584 ( 0.000 7.081 6.438) 9.570 8.711 ( 0.000 11.217 -1.374) 11.301 8.778 ( 0.000 21.315 0.484) 21.320 9.061 ( 0.000 1.879 -0.835) 2.056 9.075 ( 0.000 -23.251 -0.854) 23.267 9.161 ( 0.000 -17.584 0.061) 17.584 9.162 ( -0.000 5.128 -0.375) 5.142 9.257 ( 0.000 -16.871 -2.256) 17.022 9.438 ( 0.000 -19.005 -0.548) 19.013 11.475 ( 0.000 19.677 -0.001) 19.677 11.509 ( 0.000 17.432 0.456) 17.438 11.609 ( 0.000 20.891 0.078) 20.891 11.626 ( 0.000 20.601 0.092) 20.601 11.831 ( 0.000 -15.681 -0.360) 15.685 11.846 ( 0.000 -15.743 -0.087) 15.743 11.978 ( 0.000 -16.179 -0.289) 16.181 12.006 ( 0.000 -17.058 -0.201) 17.060 12.697 ( 0.000 50.885 -1.215) 50.899 12.852 ( 0.000 48.687 0.388) 48.688 13.667 ( 0.000 -45.988 -0.953) 45.998 13.759 ( 0.000 -42.363 0.119) 42.363 14.661 ( 0.000 3.096 -1.367) 3.385 14.755 ( 0.000 1.632 0.664) 1.762 14.756 ( -0.000 -7.421 -1.956) 7.675 14.778 ( -0.000 -0.956 -1.151) 1.496 15.103 ( 0.000 1.615 -1.483) 2.192 15.134 ( 0.000 -1.279 -0.859) 1.541 15.184 ( 0.000 5.212 -0.966) 5.300 15.308 ( 0.000 -7.613 -0.573) 7.634 15.880 ( 0.000 12.867 0.105) 12.867 16.142 ( -0.000 -13.113 -0.815) 13.139 16.157 ( 0.000 18.365 4.509) 18.910 16.442 ( 0.000 -8.206 2.910) 8.706 16.619 ( 0.000 5.570 -6.111) 8.269 16.837 ( 0.000 -18.028 -3.058) 18.286 17.165 ( 0.000 8.258 1.185) 8.343 17.342 ( 0.000 -9.979 2.334) 10.249 17.519 ( 0.000 17.256 -0.803) 17.274 17.570 ( 0.000 19.242 -0.237) 19.244 17.784 ( 0.000 -8.578 0.090) 8.578 17.864 ( 0.000 -9.880 0.219) 9.882 18.055 ( 0.000 23.791 -2.124) 23.885 18.447 ( -0.000 -12.468 -0.352) 12.473 18.473 ( 0.000 22.752 3.165) 22.971 18.739 ( 0.000 -1.107 2.285) 2.539 19.079 ( 0.000 0.798 0.015) 0.798 19.125 ( -0.000 2.891 0.891) 3.025 19.148 ( 0.000 -7.500 -0.497) 7.516 19.241 ( 0.000 -7.163 0.181) 7.165 19.404 ( 0.000 1.925 -1.853) 2.672 19.616 ( 0.000 -14.914 -3.184) 15.250 19.729 ( 0.000 9.972 1.051) 10.027 19.933 ( 0.000 -9.649 0.903) 9.691 =================== 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 3/21600 10.0 239.853 190.532 257.967 0.000 0.000 -0.000 3/21600 20.0 41.297 35.563 41.602 0.000 0.000 -0.000 3/21600 30.0 18.842 17.336 18.950 0.000 0.000 -0.000 3/21600 40.0 11.815 11.559 11.995 0.000 0.000 -0.000 3/21600 50.0 8.561 8.992 8.758 0.000 0.000 -0.000 3/21600 60.0 6.714 7.673 6.905 0.000 0.000 -0.000 3/21600 70.0 5.532 6.954 5.711 0.000 0.000 -0.000 3/21600 80.0 4.713 6.550 4.881 0.000 0.000 -0.000 3/21600 90.0 4.113 6.314 4.270 0.000 0.000 -0.000 3/21600 100.0 3.654 6.163 3.802 0.000 0.000 -0.000 3/21600 110.0 3.292 6.052 3.430 0.000 0.000 -0.000 3/21600 120.0 2.998 5.955 3.127 0.000 0.000 -0.000 3/21600 130.0 2.754 5.859 2.875 0.000 0.000 -0.000 3/21600 140.0 2.549 5.760 2.662 0.000 0.000 -0.000 3/21600 150.0 2.374 5.655 2.479 0.000 0.000 -0.000 3/21600 160.0 2.222 5.544 2.320 0.000 0.000 -0.000 3/21600 170.0 2.089 5.428 2.180 0.000 0.000 -0.000 3/21600 180.0 1.971 5.309 2.057 0.000 0.000 -0.000 3/21600 190.0 1.867 5.188 1.947 0.000 0.000 -0.000 3/21600 200.0 1.773 5.066 1.848 0.000 0.000 -0.000 3/21600 210.0 1.689 4.944 1.759 0.000 0.000 -0.000 3/21600 220.0 1.613 4.824 1.678 0.000 0.000 -0.000 3/21600 230.0 1.543 4.705 1.604 0.000 0.000 -0.000 3/21600 240.0 1.479 4.589 1.537 0.000 0.000 -0.000 3/21600 250.0 1.421 4.476 1.475 0.000 0.000 -0.000 3/21600 260.0 1.367 4.366 1.418 0.000 0.000 -0.000 3/21600 270.0 1.317 4.259 1.365 0.000 0.000 -0.000 3/21600 280.0 1.270 4.155 1.316 0.000 0.000 -0.000 3/21600 290.0 1.227 4.055 1.271 0.000 0.000 -0.000 3/21600 300.0 1.187 3.959 1.228 0.000 0.000 -0.000 3/21600 310.0 1.149 3.865 1.188 0.000 0.000 -0.000 3/21600 320.0 1.114 3.775 1.151 0.000 0.000 -0.000 3/21600 330.0 1.081 3.689 1.116 0.000 0.000 -0.000 3/21600 340.0 1.049 3.605 1.083 0.000 0.000 -0.000 3/21600 350.0 1.020 3.525 1.052 0.000 0.000 -0.000 3/21600 360.0 0.992 3.447 1.023 0.000 0.000 -0.000 3/21600 370.0 0.966 3.372 0.995 0.000 0.000 -0.000 3/21600 380.0 0.941 3.300 0.969 0.000 0.000 -0.000 3/21600 390.0 0.917 3.231 0.944 0.000 0.000 -0.000 3/21600 400.0 0.894 3.164 0.921 0.000 0.000 -0.000 3/21600 410.0 0.873 3.099 0.898 0.000 0.000 -0.000 3/21600 420.0 0.852 3.037 0.877 0.000 0.000 -0.000 3/21600 430.0 0.833 2.977 0.856 0.000 0.000 -0.000 3/21600 440.0 0.814 2.919 0.837 0.000 0.000 -0.000 3/21600 450.0 0.796 2.863 0.818 0.000 0.000 -0.000 3/21600 460.0 0.779 2.809 0.800 0.000 0.000 -0.000 3/21600 470.0 0.763 2.757 0.783 0.000 0.000 -0.000 3/21600 480.0 0.747 2.707 0.767 0.000 0.000 -0.000 3/21600 490.0 0.732 2.658 0.751 0.000 0.000 -0.000 3/21600 500.0 0.718 2.611 0.736 0.000 0.000 -0.000 3/21600 510.0 0.704 2.566 0.722 0.000 0.000 -0.000 3/21600 520.0 0.690 2.521 0.708 0.000 0.000 -0.000 3/21600 530.0 0.677 2.479 0.695 0.000 0.000 -0.000 3/21600 540.0 0.665 2.437 0.682 0.000 0.000 -0.000 3/21600 550.0 0.653 2.397 0.669 0.000 0.000 -0.000 3/21600 560.0 0.642 2.358 0.658 0.000 0.000 -0.000 3/21600 570.0 0.630 2.321 0.646 0.000 0.000 -0.000 3/21600 580.0 0.620 2.284 0.635 0.000 0.000 -0.000 3/21600 590.0 0.609 2.249 0.624 0.000 0.000 -0.000 3/21600 600.0 0.599 2.214 0.614 0.000 0.000 -0.000 3/21600 610.0 0.590 2.181 0.604 0.000 0.000 -0.000 3/21600 620.0 0.580 2.148 0.594 0.000 0.000 -0.000 3/21600 630.0 0.571 2.117 0.585 0.000 0.000 -0.000 3/21600 640.0 0.562 2.086 0.575 0.000 0.000 -0.000 3/21600 650.0 0.554 2.056 0.567 0.000 0.000 -0.000 3/21600 660.0 0.545 2.027 0.558 0.000 0.000 -0.000 3/21600 670.0 0.537 1.999 0.550 0.000 0.000 -0.000 3/21600 680.0 0.529 1.971 0.542 0.000 0.000 -0.000 3/21600 690.0 0.522 1.944 0.534 0.000 0.000 -0.000 3/21600 700.0 0.514 1.918 0.526 0.000 0.000 -0.000 3/21600 710.0 0.507 1.893 0.519 0.000 0.000 -0.000 3/21600 720.0 0.500 1.868 0.512 0.000 0.000 -0.000 3/21600 730.0 0.493 1.844 0.505 0.000 0.000 -0.000 3/21600 740.0 0.487 1.820 0.498 0.000 0.000 -0.000 3/21600 750.0 0.480 1.797 0.491 0.000 0.000 -0.000 3/21600 760.0 0.474 1.775 0.485 0.000 0.000 -0.000 3/21600 770.0 0.468 1.753 0.478 0.000 0.000 -0.000 3/21600 780.0 0.462 1.732 0.472 0.000 0.000 -0.000 3/21600 790.0 0.456 1.711 0.466 0.000 0.000 -0.000 3/21600 800.0 0.451 1.690 0.460 0.000 0.000 -0.000 3/21600 810.0 0.445 1.670 0.455 0.000 0.000 -0.000 3/21600 820.0 0.440 1.651 0.449 0.000 0.000 -0.000 3/21600 830.0 0.434 1.632 0.444 0.000 0.000 -0.000 3/21600 840.0 0.429 1.613 0.438 0.000 0.000 -0.000 3/21600 850.0 0.424 1.595 0.433 0.000 0.000 -0.000 3/21600 860.0 0.419 1.577 0.428 0.000 0.000 -0.000 3/21600 870.0 0.414 1.560 0.423 0.000 0.000 -0.000 3/21600 880.0 0.410 1.543 0.419 0.000 0.000 -0.000 3/21600 890.0 0.405 1.526 0.414 0.000 0.000 -0.000 3/21600 900.0 0.401 1.510 0.409 0.000 0.000 -0.000 3/21600 910.0 0.396 1.494 0.405 0.000 0.000 -0.000 3/21600 920.0 0.392 1.478 0.400 0.000 0.000 -0.000 3/21600 930.0 0.388 1.463 0.396 0.000 0.000 -0.000 3/21600 940.0 0.384 1.448 0.392 0.000 0.000 -0.000 3/21600 950.0 0.380 1.433 0.388 0.000 0.000 -0.000 3/21600 960.0 0.376 1.419 0.384 0.000 0.000 -0.000 3/21600 970.0 0.372 1.404 0.380 0.000 0.000 -0.000 3/21600 980.0 0.368 1.391 0.376 0.000 0.000 -0.000 3/21600 990.0 0.364 1.377 0.372 0.000 0.000 -0.000 3/21600 1000.0 0.361 1.364 0.368 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m855.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:10:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|