----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:42:04]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.852301719943117 0.000000000000000 0.000000000000000 b -2.926150859971559 5.068241960082102 0.000000000000000 c 0.000000000000000 0.000000000000000 14.478350760000000 Atomic positions (fractional): *1 O 0.16820451577132 0.33640903154263 0.91654832873236 15.999 2 O 0.16820451577132 0.83179548422868 0.91654832873236 15.999 3 O 0.66359096845737 0.83179548422868 0.91654832873236 15.999 4 O 0.33640903154263 0.16820451577132 0.41654832873236 15.999 5 O 0.83179548422868 0.16820451577132 0.08345167126764 15.999 6 O 0.83179548422868 0.66359096845737 0.41654832873236 15.999 7 O 0.83179548422868 0.16820451577132 0.41654832873236 15.999 8 O 0.16820451577132 0.33640903154263 0.58345167126764 15.999 9 O 0.66359096845737 0.83179548422868 0.58345167126764 15.999 10 O 0.33640903154263 0.16820451577132 0.08345167126764 15.999 11 O 0.83179548422868 0.66359096845737 0.08345167126764 15.999 12 O 0.16820451577132 0.83179548422868 0.58345167126764 15.999 *13 O 0.48287349346407 0.51712650653593 0.75000000000000 15.999 14 O 0.51712650653593 0.03425301307186 0.25000000000000 15.999 15 O 0.96574698692814 0.48287349346407 0.25000000000000 15.999 16 O 0.03425301307186 0.51712650653593 0.75000000000000 15.999 17 O 0.48287349346407 0.96574698692814 0.75000000000000 15.999 18 O 0.51712650653593 0.48287349346407 0.25000000000000 15.999 *19 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 20 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 *21 Sb 0.66666666666667 0.33333333333333 0.34860543676090 121.760 22 Sb 0.33333333333333 0.66666666666667 0.84860543676090 121.760 23 Sb 0.66666666666667 0.33333333333333 0.15139456323910 121.760 24 Sb 0.33333333333333 0.66666666666667 0.65139456323910 121.760 *25 Ba 0.33333333333333 0.66666666666667 0.41188160358561 137.327 26 Ba 0.66666666666667 0.33333333333333 0.91188160358561 137.327 27 Ba 0.66666666666667 0.33333333333333 0.58811839641439 137.327 28 Ba 0.33333333333333 0.66666666666667 0.08811839641439 137.327 *29 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 30 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.852301719943117 0.000000000000000 0.000000000000000 b -2.926150859971559 5.068241960082102 0.000000000000000 c 0.000000000000000 0.000000000000000 14.478350760000000 Atomic positions (fractional): *1 O 0.16820451577132 0.33640903154263 0.91654832873236 15.999 > 1 2 O 0.16820451577132 0.83179548422868 0.91654832873236 15.999 > 2 3 O 0.66359096845737 0.83179548422868 0.91654832873236 15.999 > 3 4 O 0.33640903154263 0.16820451577132 0.41654832873236 15.999 > 4 5 O 0.83179548422868 0.16820451577132 0.08345167126764 15.999 > 5 6 O 0.83179548422868 0.66359096845737 0.41654832873236 15.999 > 6 7 O 0.83179548422868 0.16820451577132 0.41654832873236 15.999 > 7 8 O 0.16820451577132 0.33640903154263 0.58345167126764 15.999 > 8 9 O 0.66359096845737 0.83179548422868 0.58345167126764 15.999 > 9 10 O 0.33640903154263 0.16820451577132 0.08345167126764 15.999 > 10 11 O 0.83179548422868 0.66359096845737 0.08345167126764 15.999 > 11 12 O 0.16820451577132 0.83179548422868 0.58345167126764 15.999 > 12 *13 O 0.48287349346407 0.51712650653593 0.75000000000000 15.999 > 13 14 O 0.51712650653593 0.03425301307186 0.25000000000000 15.999 > 14 15 O 0.96574698692814 0.48287349346407 0.25000000000000 15.999 > 15 16 O 0.03425301307186 0.51712650653593 0.75000000000000 15.999 > 16 17 O 0.48287349346407 0.96574698692814 0.75000000000000 15.999 > 17 18 O 0.51712650653593 0.48287349346407 0.25000000000000 15.999 > 18 *19 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 19 20 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 20 *21 Sb 0.66666666666667 0.33333333333333 0.34860543676090 121.760 > 21 22 Sb 0.33333333333333 0.66666666666667 0.84860543676090 121.760 > 22 23 Sb 0.66666666666667 0.33333333333333 0.15139456323910 121.760 > 23 24 Sb 0.33333333333333 0.66666666666667 0.65139456323910 121.760 > 24 *25 Ba 0.33333333333333 0.66666666666667 0.41188160358561 137.327 > 25 26 Ba 0.66666666666667 0.33333333333333 0.91188160358561 137.327 > 26 27 Ba 0.66666666666667 0.33333333333333 0.58811839641439 137.327 > 27 28 Ba 0.33333333333333 0.66666666666667 0.08811839641439 137.327 > 28 *29 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 29 30 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.704603439886235 0.000000000000000 0.000000000000000 b -5.852301719943118 10.136483920164205 0.000000000000000 c 0.000000000000000 0.000000000000000 14.478350760000000 Atomic positions (fractional): *1 O 0.08410225788566 0.16820451577132 0.91654832873236 15.999 > 1 2 O 0.58410225788566 0.16820451577132 0.91654832873236 15.999 > 1 3 O 0.08410225788566 0.66820451577132 0.91654832873236 15.999 > 1 4 O 0.58410225788566 0.66820451577132 0.91654832873236 15.999 > 1 5 O 0.08410225788566 0.41589774211434 0.91654832873236 15.999 > 2 6 O 0.58410225788566 0.41589774211434 0.91654832873236 15.999 > 2 7 O 0.08410225788566 0.91589774211434 0.91654832873236 15.999 > 2 8 O 0.58410225788566 0.91589774211434 0.91654832873236 15.999 > 2 9 O 0.33179548422868 0.41589774211434 0.91654832873236 15.999 > 3 10 O 0.83179548422868 0.41589774211434 0.91654832873236 15.999 > 3 11 O 0.33179548422868 0.91589774211434 0.91654832873236 15.999 > 3 12 O 0.83179548422868 0.91589774211434 0.91654832873236 15.999 > 3 13 O 0.16820451577132 0.08410225788566 0.41654832873236 15.999 > 4 14 O 0.66820451577132 0.08410225788566 0.41654832873236 15.999 > 4 15 O 0.16820451577132 0.58410225788566 0.41654832873236 15.999 > 4 16 O 0.66820451577132 0.58410225788566 0.41654832873236 15.999 > 4 17 O 0.41589774211434 0.08410225788566 0.08345167126764 15.999 > 5 18 O 0.91589774211434 0.08410225788566 0.08345167126764 15.999 > 5 19 O 0.41589774211434 0.58410225788566 0.08345167126764 15.999 > 5 20 O 0.91589774211434 0.58410225788566 0.08345167126764 15.999 > 5 21 O 0.41589774211434 0.33179548422868 0.41654832873236 15.999 > 6 22 O 0.91589774211434 0.33179548422868 0.41654832873236 15.999 > 6 23 O 0.41589774211434 0.83179548422868 0.41654832873236 15.999 > 6 24 O 0.91589774211434 0.83179548422868 0.41654832873236 15.999 > 6 25 O 0.41589774211434 0.08410225788566 0.41654832873236 15.999 > 7 26 O 0.91589774211434 0.08410225788566 0.41654832873236 15.999 > 7 27 O 0.41589774211434 0.58410225788566 0.41654832873236 15.999 > 7 28 O 0.91589774211434 0.58410225788566 0.41654832873236 15.999 > 7 29 O 0.08410225788566 0.16820451577132 0.58345167126764 15.999 > 8 30 O 0.58410225788566 0.16820451577132 0.58345167126764 15.999 > 8 31 O 0.08410225788566 0.66820451577132 0.58345167126764 15.999 > 8 32 O 0.58410225788566 0.66820451577132 0.58345167126764 15.999 > 8 33 O 0.33179548422868 0.41589774211434 0.58345167126764 15.999 > 9 34 O 0.83179548422868 0.41589774211434 0.58345167126764 15.999 > 9 35 O 0.33179548422868 0.91589774211434 0.58345167126764 15.999 > 9 36 O 0.83179548422868 0.91589774211434 0.58345167126764 15.999 > 9 37 O 0.16820451577132 0.08410225788566 0.08345167126764 15.999 > 10 38 O 0.66820451577132 0.08410225788566 0.08345167126764 15.999 > 10 39 O 0.16820451577132 0.58410225788566 0.08345167126764 15.999 > 10 40 O 0.66820451577132 0.58410225788566 0.08345167126764 15.999 > 10 41 O 0.41589774211434 0.33179548422868 0.08345167126764 15.999 > 11 42 O 0.91589774211434 0.33179548422868 0.08345167126764 15.999 > 11 43 O 0.41589774211434 0.83179548422868 0.08345167126764 15.999 > 11 44 O 0.91589774211434 0.83179548422868 0.08345167126764 15.999 > 11 45 O 0.08410225788566 0.41589774211434 0.58345167126764 15.999 > 12 46 O 0.58410225788566 0.41589774211434 0.58345167126764 15.999 > 12 47 O 0.08410225788566 0.91589774211434 0.58345167126764 15.999 > 12 48 O 0.58410225788566 0.91589774211434 0.58345167126764 15.999 > 12 *49 O 0.24143674673203 0.25856325326797 0.75000000000000 15.999 > 13 50 O 0.74143674673203 0.25856325326797 0.75000000000000 15.999 > 13 51 O 0.24143674673203 0.75856325326797 0.75000000000000 15.999 > 13 52 O 0.74143674673203 0.75856325326797 0.75000000000000 15.999 > 13 53 O 0.25856325326797 0.01712650653593 0.25000000000000 15.999 > 14 54 O 0.75856325326797 0.01712650653593 0.25000000000000 15.999 > 14 55 O 0.25856325326797 0.51712650653593 0.25000000000000 15.999 > 14 56 O 0.75856325326797 0.51712650653593 0.25000000000000 15.999 > 14 57 O 0.48287349346407 0.24143674673203 0.25000000000000 15.999 > 15 58 O 0.98287349346407 0.24143674673203 0.25000000000000 15.999 > 15 59 O 0.48287349346407 0.74143674673203 0.25000000000000 15.999 > 15 60 O 0.98287349346407 0.74143674673203 0.25000000000000 15.999 > 15 61 O 0.01712650653593 0.25856325326797 0.75000000000000 15.999 > 16 62 O 0.51712650653593 0.25856325326797 0.75000000000000 15.999 > 16 63 O 0.01712650653593 0.75856325326797 0.75000000000000 15.999 > 16 64 O 0.51712650653593 0.75856325326797 0.75000000000000 15.999 > 16 65 O 0.24143674673203 0.48287349346407 0.75000000000000 15.999 > 17 66 O 0.74143674673203 0.48287349346407 0.75000000000000 15.999 > 17 67 O 0.24143674673203 0.98287349346407 0.75000000000000 15.999 > 17 68 O 0.74143674673203 0.98287349346407 0.75000000000000 15.999 > 17 69 O 0.25856325326797 0.24143674673203 0.25000000000000 15.999 > 18 70 O 0.75856325326797 0.24143674673203 0.25000000000000 15.999 > 18 71 O 0.25856325326797 0.74143674673203 0.25000000000000 15.999 > 18 72 O 0.75856325326797 0.74143674673203 0.25000000000000 15.999 > 18 *73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 19 74 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 19 75 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 19 76 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 19 77 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 20 78 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 20 79 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 20 80 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 20 *81 Sb 0.33333333333333 0.16666666666667 0.34860543676090 121.760 > 21 82 Sb 0.83333333333333 0.16666666666667 0.34860543676090 121.760 > 21 83 Sb 0.33333333333333 0.66666666666667 0.34860543676090 121.760 > 21 84 Sb 0.83333333333333 0.66666666666667 0.34860543676090 121.760 > 21 85 Sb 0.16666666666667 0.33333333333333 0.84860543676090 121.760 > 22 86 Sb 0.66666666666667 0.33333333333333 0.84860543676090 121.760 > 22 87 Sb 0.16666666666667 0.83333333333333 0.84860543676090 121.760 > 22 88 Sb 0.66666666666667 0.83333333333333 0.84860543676090 121.760 > 22 89 Sb 0.33333333333333 0.16666666666667 0.15139456323910 121.760 > 23 90 Sb 0.83333333333333 0.16666666666667 0.15139456323910 121.760 > 23 91 Sb 0.33333333333333 0.66666666666667 0.15139456323910 121.760 > 23 92 Sb 0.83333333333333 0.66666666666667 0.15139456323910 121.760 > 23 93 Sb 0.16666666666667 0.33333333333333 0.65139456323910 121.760 > 24 94 Sb 0.66666666666667 0.33333333333333 0.65139456323910 121.760 > 24 95 Sb 0.16666666666667 0.83333333333333 0.65139456323910 121.760 > 24 96 Sb 0.66666666666667 0.83333333333333 0.65139456323910 121.760 > 24 *97 Ba 0.16666666666667 0.33333333333333 0.41188160358561 137.327 > 25 98 Ba 0.66666666666667 0.33333333333333 0.41188160358561 137.327 > 25 99 Ba 0.16666666666667 0.83333333333333 0.41188160358561 137.327 > 25 100 Ba 0.66666666666667 0.83333333333333 0.41188160358561 137.327 > 25 101 Ba 0.33333333333333 0.16666666666667 0.91188160358561 137.327 > 26 102 Ba 0.83333333333333 0.16666666666667 0.91188160358561 137.327 > 26 103 Ba 0.33333333333333 0.66666666666667 0.91188160358561 137.327 > 26 104 Ba 0.83333333333333 0.66666666666667 0.91188160358561 137.327 > 26 105 Ba 0.33333333333333 0.16666666666667 0.58811839641439 137.327 > 27 106 Ba 0.83333333333333 0.16666666666667 0.58811839641439 137.327 > 27 107 Ba 0.33333333333333 0.66666666666667 0.58811839641439 137.327 > 27 108 Ba 0.83333333333333 0.66666666666667 0.58811839641439 137.327 > 27 109 Ba 0.16666666666667 0.33333333333333 0.08811839641439 137.327 > 28 110 Ba 0.66666666666667 0.33333333333333 0.08811839641439 137.327 > 28 111 Ba 0.16666666666667 0.83333333333333 0.08811839641439 137.327 > 28 112 Ba 0.66666666666667 0.83333333333333 0.08811839641439 137.327 > 28 *113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 29 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 29 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 29 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 29 117 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 30 118 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 30 119 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 30 120 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9892764 -0.0000000 0.0000000 0.0000000 3.9892764 0.0000000 0.0000000 0.0000000 4.1747849 -------------------------- Born effective charges -------------------------- 1 O -1.8658567 0.0000000 -0.0000000 0.0000000 -2.3818310 0.3044461 0.0000000 0.3917796 -2.1100125 2 O -2.2528375 0.2234235 0.2636581 0.2234235 -1.9948503 -0.1522231 0.3392911 -0.1958898 -2.1100125 3 O -2.2528375 -0.2234235 -0.2636581 -0.2234235 -1.9948503 -0.1522231 -0.3392911 -0.1958898 -2.1100125 4 O -2.2528375 -0.2234235 0.2636581 -0.2234235 -1.9948503 0.1522231 0.3392911 0.1958898 -2.1100125 5 O -2.2528375 0.2234235 0.2636581 0.2234235 -1.9948503 -0.1522231 0.3392911 -0.1958898 -2.1100125 6 O -1.8658567 0.0000000 0.0000000 0.0000000 -2.3818310 -0.3044461 0.0000000 -0.3917796 -2.1100125 7 O -2.2528375 0.2234235 -0.2636581 0.2234235 -1.9948503 0.1522231 -0.3392911 0.1958898 -2.1100125 8 O -1.8658567 0.0000000 0.0000000 0.0000000 -2.3818310 -0.3044461 0.0000000 -0.3917796 -2.1100125 9 O -2.2528375 -0.2234235 0.2636581 -0.2234235 -1.9948503 0.1522231 0.3392911 0.1958898 -2.1100125 10 O -2.2528375 -0.2234235 -0.2636581 -0.2234235 -1.9948503 -0.1522231 -0.3392911 -0.1958898 -2.1100125 11 O -1.8658567 0.0000000 -0.0000000 0.0000000 -2.3818310 0.3044461 0.0000000 0.3917796 -2.1100125 12 O -2.2528375 0.2234235 -0.2636581 0.2234235 -1.9948503 0.1522231 -0.3392911 0.1958898 -2.1100125 13 O -1.9775571 0.1560308 0.0000000 0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 14 O -1.7073039 0.0000000 0.0000000 0.0000000 -2.0676416 0.0000000 0.0000000 0.0000000 -2.3665051 15 O -1.9775571 -0.1560308 0.0000000 -0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 16 O -1.9775571 -0.1560308 0.0000000 -0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 17 O -1.7073039 0.0000000 0.0000000 0.0000000 -2.0676416 0.0000000 0.0000000 0.0000000 -2.3665051 18 O -1.9775571 0.1560308 0.0000000 0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 19 Mg 2.5556155 -0.0000000 0.0000000 0.0000000 2.5556155 0.0000000 0.0000000 0.0000000 2.6088657 20 Mg 2.5556155 -0.0000000 0.0000000 0.0000000 2.5556155 0.0000000 0.0000000 0.0000000 2.6088657 21 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 22 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 23 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 24 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 25 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 26 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 27 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 28 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 29 Ba 2.8203332 -0.0000000 0.0000000 -0.0000000 2.8203332 0.0000000 0.0000000 0.0000000 2.4612553 30 Ba 2.8203332 -0.0000000 0.0000000 -0.0000000 2.8203332 0.0000000 0.0000000 0.0000000 2.4612553 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 652 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 160 - Time: 0.742 Solver_block: 160 / 160 - Time: 0.492 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.254 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 802 Number of blocks in projector: 652 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 377 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 157 Use standard eigh solver. Tree of FC basis block matrices: - (802, 786), data: False |-- (157, 151), data: True |-- (268, 266), data: True |-- (377, 369), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:42:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:42:14]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.852301719943117 0.000000000000000 0.000000000000000 b -2.926150859971559 5.068241960082102 0.000000000000000 c 0.000000000000000 0.000000000000000 14.478350760000000 Atomic positions (fractional): 1 O 0.16820451577132 0.33640903154263 0.91654832873236 15.999 2 O 0.16820451577132 0.83179548422868 0.91654832873236 15.999 3 O 0.66359096845737 0.83179548422868 0.91654832873236 15.999 4 O 0.33640903154263 0.16820451577132 0.41654832873236 15.999 5 O 0.83179548422868 0.16820451577132 0.08345167126764 15.999 6 O 0.83179548422868 0.66359096845737 0.41654832873236 15.999 7 O 0.83179548422868 0.16820451577132 0.41654832873236 15.999 8 O 0.16820451577132 0.33640903154263 0.58345167126764 15.999 9 O 0.66359096845737 0.83179548422868 0.58345167126764 15.999 10 O 0.33640903154263 0.16820451577132 0.08345167126764 15.999 11 O 0.83179548422868 0.66359096845737 0.08345167126764 15.999 12 O 0.16820451577132 0.83179548422868 0.58345167126764 15.999 13 O 0.48287349346407 0.51712650653593 0.75000000000000 15.999 14 O 0.51712650653593 0.03425301307186 0.25000000000000 15.999 15 O 0.96574698692814 0.48287349346407 0.25000000000000 15.999 16 O 0.03425301307186 0.51712650653593 0.75000000000000 15.999 17 O 0.48287349346407 0.96574698692814 0.75000000000000 15.999 18 O 0.51712650653593 0.48287349346407 0.25000000000000 15.999 19 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 20 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 21 Sb 0.66666666666667 0.33333333333333 0.34860543676090 121.760 22 Sb 0.33333333333333 0.66666666666667 0.84860543676090 121.760 23 Sb 0.66666666666667 0.33333333333333 0.15139456323910 121.760 24 Sb 0.33333333333333 0.66666666666667 0.65139456323910 121.760 25 Ba 0.33333333333333 0.66666666666667 0.41188160358561 137.327 26 Ba 0.66666666666667 0.33333333333333 0.91188160358561 137.327 27 Ba 0.66666666666667 0.33333333333333 0.58811839641439 137.327 28 Ba 0.33333333333333 0.66666666666667 0.08811839641439 137.327 29 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 30 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.704603439886235 0.000000000000000 0.000000000000000 b -5.852301719943118 10.136483920164205 0.000000000000000 c 0.000000000000000 0.000000000000000 14.478350760000000 Atomic positions (fractional): 1 O 0.08410225788566 0.16820451577132 0.91654832873236 15.999 > 1 2 O 0.58410225788566 0.16820451577132 0.91654832873236 15.999 > 1 3 O 0.08410225788566 0.66820451577132 0.91654832873236 15.999 > 1 4 O 0.58410225788566 0.66820451577132 0.91654832873236 15.999 > 1 5 O 0.08410225788566 0.41589774211434 0.91654832873236 15.999 > 5 6 O 0.58410225788566 0.41589774211434 0.91654832873236 15.999 > 5 7 O 0.08410225788566 0.91589774211434 0.91654832873236 15.999 > 5 8 O 0.58410225788566 0.91589774211434 0.91654832873236 15.999 > 5 9 O 0.33179548422868 0.41589774211434 0.91654832873236 15.999 > 9 10 O 0.83179548422868 0.41589774211434 0.91654832873236 15.999 > 9 11 O 0.33179548422868 0.91589774211434 0.91654832873236 15.999 > 9 12 O 0.83179548422868 0.91589774211434 0.91654832873236 15.999 > 9 13 O 0.16820451577132 0.08410225788566 0.41654832873236 15.999 > 13 14 O 0.66820451577132 0.08410225788566 0.41654832873236 15.999 > 13 15 O 0.16820451577132 0.58410225788566 0.41654832873236 15.999 > 13 16 O 0.66820451577132 0.58410225788566 0.41654832873236 15.999 > 13 17 O 0.41589774211434 0.08410225788566 0.08345167126764 15.999 > 17 18 O 0.91589774211434 0.08410225788566 0.08345167126764 15.999 > 17 19 O 0.41589774211434 0.58410225788566 0.08345167126764 15.999 > 17 20 O 0.91589774211434 0.58410225788566 0.08345167126764 15.999 > 17 21 O 0.41589774211434 0.33179548422868 0.41654832873236 15.999 > 21 22 O 0.91589774211434 0.33179548422868 0.41654832873236 15.999 > 21 23 O 0.41589774211434 0.83179548422868 0.41654832873236 15.999 > 21 24 O 0.91589774211434 0.83179548422868 0.41654832873236 15.999 > 21 25 O 0.41589774211434 0.08410225788566 0.41654832873236 15.999 > 25 26 O 0.91589774211434 0.08410225788566 0.41654832873236 15.999 > 25 27 O 0.41589774211434 0.58410225788566 0.41654832873236 15.999 > 25 28 O 0.91589774211434 0.58410225788566 0.41654832873236 15.999 > 25 29 O 0.08410225788566 0.16820451577132 0.58345167126764 15.999 > 29 30 O 0.58410225788566 0.16820451577132 0.58345167126764 15.999 > 29 31 O 0.08410225788566 0.66820451577132 0.58345167126764 15.999 > 29 32 O 0.58410225788566 0.66820451577132 0.58345167126764 15.999 > 29 33 O 0.33179548422868 0.41589774211434 0.58345167126764 15.999 > 33 34 O 0.83179548422868 0.41589774211434 0.58345167126764 15.999 > 33 35 O 0.33179548422868 0.91589774211434 0.58345167126764 15.999 > 33 36 O 0.83179548422868 0.91589774211434 0.58345167126764 15.999 > 33 37 O 0.16820451577132 0.08410225788566 0.08345167126764 15.999 > 37 38 O 0.66820451577132 0.08410225788566 0.08345167126764 15.999 > 37 39 O 0.16820451577132 0.58410225788566 0.08345167126764 15.999 > 37 40 O 0.66820451577132 0.58410225788566 0.08345167126764 15.999 > 37 41 O 0.41589774211434 0.33179548422868 0.08345167126764 15.999 > 41 42 O 0.91589774211434 0.33179548422868 0.08345167126764 15.999 > 41 43 O 0.41589774211434 0.83179548422868 0.08345167126764 15.999 > 41 44 O 0.91589774211434 0.83179548422868 0.08345167126764 15.999 > 41 45 O 0.08410225788566 0.41589774211434 0.58345167126764 15.999 > 45 46 O 0.58410225788566 0.41589774211434 0.58345167126764 15.999 > 45 47 O 0.08410225788566 0.91589774211434 0.58345167126764 15.999 > 45 48 O 0.58410225788566 0.91589774211434 0.58345167126764 15.999 > 45 49 O 0.24143674673203 0.25856325326797 0.75000000000000 15.999 > 49 50 O 0.74143674673203 0.25856325326797 0.75000000000000 15.999 > 49 51 O 0.24143674673203 0.75856325326797 0.75000000000000 15.999 > 49 52 O 0.74143674673203 0.75856325326797 0.75000000000000 15.999 > 49 53 O 0.25856325326797 0.01712650653593 0.25000000000000 15.999 > 53 54 O 0.75856325326797 0.01712650653593 0.25000000000000 15.999 > 53 55 O 0.25856325326797 0.51712650653593 0.25000000000000 15.999 > 53 56 O 0.75856325326797 0.51712650653593 0.25000000000000 15.999 > 53 57 O 0.48287349346407 0.24143674673203 0.25000000000000 15.999 > 57 58 O 0.98287349346407 0.24143674673203 0.25000000000000 15.999 > 57 59 O 0.48287349346407 0.74143674673203 0.25000000000000 15.999 > 57 60 O 0.98287349346407 0.74143674673203 0.25000000000000 15.999 > 57 61 O 0.01712650653593 0.25856325326797 0.75000000000000 15.999 > 61 62 O 0.51712650653593 0.25856325326797 0.75000000000000 15.999 > 61 63 O 0.01712650653593 0.75856325326797 0.75000000000000 15.999 > 61 64 O 0.51712650653593 0.75856325326797 0.75000000000000 15.999 > 61 65 O 0.24143674673203 0.48287349346407 0.75000000000000 15.999 > 65 66 O 0.74143674673203 0.48287349346407 0.75000000000000 15.999 > 65 67 O 0.24143674673203 0.98287349346407 0.75000000000000 15.999 > 65 68 O 0.74143674673203 0.98287349346407 0.75000000000000 15.999 > 65 69 O 0.25856325326797 0.24143674673203 0.25000000000000 15.999 > 69 70 O 0.75856325326797 0.24143674673203 0.25000000000000 15.999 > 69 71 O 0.25856325326797 0.74143674673203 0.25000000000000 15.999 > 69 72 O 0.75856325326797 0.74143674673203 0.25000000000000 15.999 > 69 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 77 78 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 77 79 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 77 80 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 77 81 Sb 0.33333333333333 0.16666666666667 0.34860543676090 121.760 > 81 82 Sb 0.83333333333333 0.16666666666667 0.34860543676090 121.760 > 81 83 Sb 0.33333333333333 0.66666666666667 0.34860543676090 121.760 > 81 84 Sb 0.83333333333333 0.66666666666667 0.34860543676090 121.760 > 81 85 Sb 0.16666666666667 0.33333333333333 0.84860543676090 121.760 > 85 86 Sb 0.66666666666667 0.33333333333333 0.84860543676090 121.760 > 85 87 Sb 0.16666666666667 0.83333333333333 0.84860543676090 121.760 > 85 88 Sb 0.66666666666667 0.83333333333333 0.84860543676090 121.760 > 85 89 Sb 0.33333333333333 0.16666666666667 0.15139456323910 121.760 > 89 90 Sb 0.83333333333333 0.16666666666667 0.15139456323910 121.760 > 89 91 Sb 0.33333333333333 0.66666666666667 0.15139456323910 121.760 > 89 92 Sb 0.83333333333333 0.66666666666667 0.15139456323910 121.760 > 89 93 Sb 0.16666666666667 0.33333333333333 0.65139456323910 121.760 > 93 94 Sb 0.66666666666667 0.33333333333333 0.65139456323910 121.760 > 93 95 Sb 0.16666666666667 0.83333333333333 0.65139456323910 121.760 > 93 96 Sb 0.66666666666667 0.83333333333333 0.65139456323910 121.760 > 93 97 Ba 0.16666666666667 0.33333333333333 0.41188160358561 137.327 > 97 98 Ba 0.66666666666667 0.33333333333333 0.41188160358561 137.327 > 97 99 Ba 0.16666666666667 0.83333333333333 0.41188160358561 137.327 > 97 100 Ba 0.66666666666667 0.83333333333333 0.41188160358561 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.91188160358561 137.327 > 101 102 Ba 0.83333333333333 0.16666666666667 0.91188160358561 137.327 > 101 103 Ba 0.33333333333333 0.66666666666667 0.91188160358561 137.327 > 101 104 Ba 0.83333333333333 0.66666666666667 0.91188160358561 137.327 > 101 105 Ba 0.33333333333333 0.16666666666667 0.58811839641439 137.327 > 105 106 Ba 0.83333333333333 0.16666666666667 0.58811839641439 137.327 > 105 107 Ba 0.33333333333333 0.66666666666667 0.58811839641439 137.327 > 105 108 Ba 0.83333333333333 0.66666666666667 0.58811839641439 137.327 > 105 109 Ba 0.16666666666667 0.33333333333333 0.08811839641439 137.327 > 109 110 Ba 0.66666666666667 0.33333333333333 0.08811839641439 137.327 > 109 111 Ba 0.16666666666667 0.83333333333333 0.08811839641439 137.327 > 109 112 Ba 0.66666666666667 0.83333333333333 0.08811839641439 137.327 > 109 113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 117 118 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 117 119 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 117 120 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9892764 -0.0000000 0.0000000 0.0000000 3.9892764 0.0000000 0.0000000 0.0000000 4.1747849 -------------------------- Born effective charges -------------------------- 1 O -1.8658567 0.0000000 -0.0000000 0.0000000 -2.3818310 0.3044461 0.0000000 0.3917796 -2.1100125 2 O -2.2528375 0.2234235 0.2636581 0.2234235 -1.9948503 -0.1522231 0.3392911 -0.1958898 -2.1100125 3 O -2.2528375 -0.2234235 -0.2636581 -0.2234235 -1.9948503 -0.1522231 -0.3392911 -0.1958898 -2.1100125 4 O -2.2528375 -0.2234235 0.2636581 -0.2234235 -1.9948503 0.1522231 0.3392911 0.1958898 -2.1100125 5 O -2.2528375 0.2234235 0.2636581 0.2234235 -1.9948503 -0.1522231 0.3392911 -0.1958898 -2.1100125 6 O -1.8658567 0.0000000 0.0000000 0.0000000 -2.3818310 -0.3044461 0.0000000 -0.3917796 -2.1100125 7 O -2.2528375 0.2234235 -0.2636581 0.2234235 -1.9948503 0.1522231 -0.3392911 0.1958898 -2.1100125 8 O -1.8658567 0.0000000 0.0000000 0.0000000 -2.3818310 -0.3044461 0.0000000 -0.3917796 -2.1100125 9 O -2.2528375 -0.2234235 0.2636581 -0.2234235 -1.9948503 0.1522231 0.3392911 0.1958898 -2.1100125 10 O -2.2528375 -0.2234235 -0.2636581 -0.2234235 -1.9948503 -0.1522231 -0.3392911 -0.1958898 -2.1100125 11 O -1.8658567 0.0000000 -0.0000000 0.0000000 -2.3818310 0.3044461 0.0000000 0.3917796 -2.1100125 12 O -2.2528375 0.2234235 -0.2636581 0.2234235 -1.9948503 0.1522231 -0.3392911 0.1958898 -2.1100125 13 O -1.9775571 0.1560308 0.0000000 0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 14 O -1.7073039 0.0000000 0.0000000 0.0000000 -2.0676416 0.0000000 0.0000000 0.0000000 -2.3665051 15 O -1.9775571 -0.1560308 0.0000000 -0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 16 O -1.9775571 -0.1560308 0.0000000 -0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 17 O -1.7073039 0.0000000 0.0000000 0.0000000 -2.0676416 0.0000000 0.0000000 0.0000000 -2.3665051 18 O -1.9775571 0.1560308 0.0000000 0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 19 Mg 2.5556155 -0.0000000 0.0000000 0.0000000 2.5556155 0.0000000 0.0000000 0.0000000 2.6088657 20 Mg 2.5556155 -0.0000000 0.0000000 0.0000000 2.5556155 0.0000000 0.0000000 0.0000000 2.6088657 21 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 22 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 23 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 24 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 25 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 26 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 27 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 28 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 29 Ba 2.8203332 -0.0000000 0.0000000 -0.0000000 2.8203332 0.0000000 0.0000000 0.0000000 2.4612553 30 Ba 2.8203332 -0.0000000 0.0000000 -0.0000000 2.8203332 0.0000000 0.0000000 0.0000000 2.4612553 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 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 0.0000 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 0.0000 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: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:42:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:42:31]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.852301719943117 0.000000000000000 0.000000000000000 b -2.926150859971559 5.068241960082102 0.000000000000000 c 0.000000000000000 0.000000000000000 14.478350760000000 Atomic positions (fractional): 1 O 0.16820451577132 0.33640903154263 0.91654832873236 15.999 2 O 0.16820451577132 0.83179548422868 0.91654832873236 15.999 3 O 0.66359096845737 0.83179548422868 0.91654832873236 15.999 4 O 0.33640903154263 0.16820451577132 0.41654832873236 15.999 5 O 0.83179548422868 0.16820451577132 0.08345167126764 15.999 6 O 0.83179548422868 0.66359096845737 0.41654832873236 15.999 7 O 0.83179548422868 0.16820451577132 0.41654832873236 15.999 8 O 0.16820451577132 0.33640903154263 0.58345167126764 15.999 9 O 0.66359096845737 0.83179548422868 0.58345167126764 15.999 10 O 0.33640903154263 0.16820451577132 0.08345167126764 15.999 11 O 0.83179548422868 0.66359096845737 0.08345167126764 15.999 12 O 0.16820451577132 0.83179548422868 0.58345167126764 15.999 13 O 0.48287349346407 0.51712650653593 0.75000000000000 15.999 14 O 0.51712650653593 0.03425301307186 0.25000000000000 15.999 15 O 0.96574698692814 0.48287349346407 0.25000000000000 15.999 16 O 0.03425301307186 0.51712650653593 0.75000000000000 15.999 17 O 0.48287349346407 0.96574698692814 0.75000000000000 15.999 18 O 0.51712650653593 0.48287349346407 0.25000000000000 15.999 19 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 20 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 21 Sb 0.66666666666667 0.33333333333333 0.34860543676090 121.760 22 Sb 0.33333333333333 0.66666666666667 0.84860543676090 121.760 23 Sb 0.66666666666667 0.33333333333333 0.15139456323910 121.760 24 Sb 0.33333333333333 0.66666666666667 0.65139456323910 121.760 25 Ba 0.33333333333333 0.66666666666667 0.41188160358561 137.327 26 Ba 0.66666666666667 0.33333333333333 0.91188160358561 137.327 27 Ba 0.66666666666667 0.33333333333333 0.58811839641439 137.327 28 Ba 0.33333333333333 0.66666666666667 0.08811839641439 137.327 29 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 30 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.704603439886235 0.000000000000000 0.000000000000000 b -5.852301719943118 10.136483920164205 0.000000000000000 c 0.000000000000000 0.000000000000000 14.478350760000000 Atomic positions (fractional): 1 O 0.08410225788566 0.16820451577132 0.91654832873236 15.999 > 1 2 O 0.58410225788566 0.16820451577132 0.91654832873236 15.999 > 1 3 O 0.08410225788566 0.66820451577132 0.91654832873236 15.999 > 1 4 O 0.58410225788566 0.66820451577132 0.91654832873236 15.999 > 1 5 O 0.08410225788566 0.41589774211434 0.91654832873236 15.999 > 5 6 O 0.58410225788566 0.41589774211434 0.91654832873236 15.999 > 5 7 O 0.08410225788566 0.91589774211434 0.91654832873236 15.999 > 5 8 O 0.58410225788566 0.91589774211434 0.91654832873236 15.999 > 5 9 O 0.33179548422868 0.41589774211434 0.91654832873236 15.999 > 9 10 O 0.83179548422868 0.41589774211434 0.91654832873236 15.999 > 9 11 O 0.33179548422868 0.91589774211434 0.91654832873236 15.999 > 9 12 O 0.83179548422868 0.91589774211434 0.91654832873236 15.999 > 9 13 O 0.16820451577132 0.08410225788566 0.41654832873236 15.999 > 13 14 O 0.66820451577132 0.08410225788566 0.41654832873236 15.999 > 13 15 O 0.16820451577132 0.58410225788566 0.41654832873236 15.999 > 13 16 O 0.66820451577132 0.58410225788566 0.41654832873236 15.999 > 13 17 O 0.41589774211434 0.08410225788566 0.08345167126764 15.999 > 17 18 O 0.91589774211434 0.08410225788566 0.08345167126764 15.999 > 17 19 O 0.41589774211434 0.58410225788566 0.08345167126764 15.999 > 17 20 O 0.91589774211434 0.58410225788566 0.08345167126764 15.999 > 17 21 O 0.41589774211434 0.33179548422868 0.41654832873236 15.999 > 21 22 O 0.91589774211434 0.33179548422868 0.41654832873236 15.999 > 21 23 O 0.41589774211434 0.83179548422868 0.41654832873236 15.999 > 21 24 O 0.91589774211434 0.83179548422868 0.41654832873236 15.999 > 21 25 O 0.41589774211434 0.08410225788566 0.41654832873236 15.999 > 25 26 O 0.91589774211434 0.08410225788566 0.41654832873236 15.999 > 25 27 O 0.41589774211434 0.58410225788566 0.41654832873236 15.999 > 25 28 O 0.91589774211434 0.58410225788566 0.41654832873236 15.999 > 25 29 O 0.08410225788566 0.16820451577132 0.58345167126764 15.999 > 29 30 O 0.58410225788566 0.16820451577132 0.58345167126764 15.999 > 29 31 O 0.08410225788566 0.66820451577132 0.58345167126764 15.999 > 29 32 O 0.58410225788566 0.66820451577132 0.58345167126764 15.999 > 29 33 O 0.33179548422868 0.41589774211434 0.58345167126764 15.999 > 33 34 O 0.83179548422868 0.41589774211434 0.58345167126764 15.999 > 33 35 O 0.33179548422868 0.91589774211434 0.58345167126764 15.999 > 33 36 O 0.83179548422868 0.91589774211434 0.58345167126764 15.999 > 33 37 O 0.16820451577132 0.08410225788566 0.08345167126764 15.999 > 37 38 O 0.66820451577132 0.08410225788566 0.08345167126764 15.999 > 37 39 O 0.16820451577132 0.58410225788566 0.08345167126764 15.999 > 37 40 O 0.66820451577132 0.58410225788566 0.08345167126764 15.999 > 37 41 O 0.41589774211434 0.33179548422868 0.08345167126764 15.999 > 41 42 O 0.91589774211434 0.33179548422868 0.08345167126764 15.999 > 41 43 O 0.41589774211434 0.83179548422868 0.08345167126764 15.999 > 41 44 O 0.91589774211434 0.83179548422868 0.08345167126764 15.999 > 41 45 O 0.08410225788566 0.41589774211434 0.58345167126764 15.999 > 45 46 O 0.58410225788566 0.41589774211434 0.58345167126764 15.999 > 45 47 O 0.08410225788566 0.91589774211434 0.58345167126764 15.999 > 45 48 O 0.58410225788566 0.91589774211434 0.58345167126764 15.999 > 45 49 O 0.24143674673203 0.25856325326797 0.75000000000000 15.999 > 49 50 O 0.74143674673203 0.25856325326797 0.75000000000000 15.999 > 49 51 O 0.24143674673203 0.75856325326797 0.75000000000000 15.999 > 49 52 O 0.74143674673203 0.75856325326797 0.75000000000000 15.999 > 49 53 O 0.25856325326797 0.01712650653593 0.25000000000000 15.999 > 53 54 O 0.75856325326797 0.01712650653593 0.25000000000000 15.999 > 53 55 O 0.25856325326797 0.51712650653593 0.25000000000000 15.999 > 53 56 O 0.75856325326797 0.51712650653593 0.25000000000000 15.999 > 53 57 O 0.48287349346407 0.24143674673203 0.25000000000000 15.999 > 57 58 O 0.98287349346407 0.24143674673203 0.25000000000000 15.999 > 57 59 O 0.48287349346407 0.74143674673203 0.25000000000000 15.999 > 57 60 O 0.98287349346407 0.74143674673203 0.25000000000000 15.999 > 57 61 O 0.01712650653593 0.25856325326797 0.75000000000000 15.999 > 61 62 O 0.51712650653593 0.25856325326797 0.75000000000000 15.999 > 61 63 O 0.01712650653593 0.75856325326797 0.75000000000000 15.999 > 61 64 O 0.51712650653593 0.75856325326797 0.75000000000000 15.999 > 61 65 O 0.24143674673203 0.48287349346407 0.75000000000000 15.999 > 65 66 O 0.74143674673203 0.48287349346407 0.75000000000000 15.999 > 65 67 O 0.24143674673203 0.98287349346407 0.75000000000000 15.999 > 65 68 O 0.74143674673203 0.98287349346407 0.75000000000000 15.999 > 65 69 O 0.25856325326797 0.24143674673203 0.25000000000000 15.999 > 69 70 O 0.75856325326797 0.24143674673203 0.25000000000000 15.999 > 69 71 O 0.25856325326797 0.74143674673203 0.25000000000000 15.999 > 69 72 O 0.75856325326797 0.74143674673203 0.25000000000000 15.999 > 69 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 73 76 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 73 77 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 77 78 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 77 79 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 77 80 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 77 81 Sb 0.33333333333333 0.16666666666667 0.34860543676090 121.760 > 81 82 Sb 0.83333333333333 0.16666666666667 0.34860543676090 121.760 > 81 83 Sb 0.33333333333333 0.66666666666667 0.34860543676090 121.760 > 81 84 Sb 0.83333333333333 0.66666666666667 0.34860543676090 121.760 > 81 85 Sb 0.16666666666667 0.33333333333333 0.84860543676090 121.760 > 85 86 Sb 0.66666666666667 0.33333333333333 0.84860543676090 121.760 > 85 87 Sb 0.16666666666667 0.83333333333333 0.84860543676090 121.760 > 85 88 Sb 0.66666666666667 0.83333333333333 0.84860543676090 121.760 > 85 89 Sb 0.33333333333333 0.16666666666667 0.15139456323910 121.760 > 89 90 Sb 0.83333333333333 0.16666666666667 0.15139456323910 121.760 > 89 91 Sb 0.33333333333333 0.66666666666667 0.15139456323910 121.760 > 89 92 Sb 0.83333333333333 0.66666666666667 0.15139456323910 121.760 > 89 93 Sb 0.16666666666667 0.33333333333333 0.65139456323910 121.760 > 93 94 Sb 0.66666666666667 0.33333333333333 0.65139456323910 121.760 > 93 95 Sb 0.16666666666667 0.83333333333333 0.65139456323910 121.760 > 93 96 Sb 0.66666666666667 0.83333333333333 0.65139456323910 121.760 > 93 97 Ba 0.16666666666667 0.33333333333333 0.41188160358561 137.327 > 97 98 Ba 0.66666666666667 0.33333333333333 0.41188160358561 137.327 > 97 99 Ba 0.16666666666667 0.83333333333333 0.41188160358561 137.327 > 97 100 Ba 0.66666666666667 0.83333333333333 0.41188160358561 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.91188160358561 137.327 > 101 102 Ba 0.83333333333333 0.16666666666667 0.91188160358561 137.327 > 101 103 Ba 0.33333333333333 0.66666666666667 0.91188160358561 137.327 > 101 104 Ba 0.83333333333333 0.66666666666667 0.91188160358561 137.327 > 101 105 Ba 0.33333333333333 0.16666666666667 0.58811839641439 137.327 > 105 106 Ba 0.83333333333333 0.16666666666667 0.58811839641439 137.327 > 105 107 Ba 0.33333333333333 0.66666666666667 0.58811839641439 137.327 > 105 108 Ba 0.83333333333333 0.66666666666667 0.58811839641439 137.327 > 105 109 Ba 0.16666666666667 0.33333333333333 0.08811839641439 137.327 > 109 110 Ba 0.66666666666667 0.33333333333333 0.08811839641439 137.327 > 109 111 Ba 0.16666666666667 0.83333333333333 0.08811839641439 137.327 > 109 112 Ba 0.66666666666667 0.83333333333333 0.08811839641439 137.327 > 109 113 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 117 118 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 117 119 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 117 120 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9892764 -0.0000000 0.0000000 0.0000000 3.9892764 0.0000000 0.0000000 0.0000000 4.1747849 -------------------------- Born effective charges -------------------------- 1 O -1.8658567 0.0000000 -0.0000000 0.0000000 -2.3818310 0.3044461 0.0000000 0.3917796 -2.1100125 2 O -2.2528375 0.2234235 0.2636581 0.2234235 -1.9948503 -0.1522231 0.3392911 -0.1958898 -2.1100125 3 O -2.2528375 -0.2234235 -0.2636581 -0.2234235 -1.9948503 -0.1522231 -0.3392911 -0.1958898 -2.1100125 4 O -2.2528375 -0.2234235 0.2636581 -0.2234235 -1.9948503 0.1522231 0.3392911 0.1958898 -2.1100125 5 O -2.2528375 0.2234235 0.2636581 0.2234235 -1.9948503 -0.1522231 0.3392911 -0.1958898 -2.1100125 6 O -1.8658567 0.0000000 0.0000000 0.0000000 -2.3818310 -0.3044461 0.0000000 -0.3917796 -2.1100125 7 O -2.2528375 0.2234235 -0.2636581 0.2234235 -1.9948503 0.1522231 -0.3392911 0.1958898 -2.1100125 8 O -1.8658567 0.0000000 0.0000000 0.0000000 -2.3818310 -0.3044461 0.0000000 -0.3917796 -2.1100125 9 O -2.2528375 -0.2234235 0.2636581 -0.2234235 -1.9948503 0.1522231 0.3392911 0.1958898 -2.1100125 10 O -2.2528375 -0.2234235 -0.2636581 -0.2234235 -1.9948503 -0.1522231 -0.3392911 -0.1958898 -2.1100125 11 O -1.8658567 0.0000000 -0.0000000 0.0000000 -2.3818310 0.3044461 0.0000000 0.3917796 -2.1100125 12 O -2.2528375 0.2234235 -0.2636581 0.2234235 -1.9948503 0.1522231 -0.3392911 0.1958898 -2.1100125 13 O -1.9775571 0.1560308 0.0000000 0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 14 O -1.7073039 0.0000000 0.0000000 0.0000000 -2.0676416 0.0000000 0.0000000 0.0000000 -2.3665051 15 O -1.9775571 -0.1560308 0.0000000 -0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 16 O -1.9775571 -0.1560308 0.0000000 -0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 17 O -1.7073039 0.0000000 0.0000000 0.0000000 -2.0676416 0.0000000 0.0000000 0.0000000 -2.3665051 18 O -1.9775571 0.1560308 0.0000000 0.1560308 -1.7973883 0.0000000 0.0000000 0.0000000 -2.3665051 19 Mg 2.5556155 -0.0000000 0.0000000 0.0000000 2.5556155 0.0000000 0.0000000 0.0000000 2.6088657 20 Mg 2.5556155 -0.0000000 0.0000000 0.0000000 2.5556155 0.0000000 0.0000000 0.0000000 2.6088657 21 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 22 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 23 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 24 Sb 3.6678403 -0.0000000 0.0000000 -0.0000000 3.6678403 0.0000000 0.0000000 0.0000000 4.5693840 25 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 26 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 27 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 28 Ba 2.8469260 -0.0000000 0.0000000 -0.0000000 2.8469260 0.0000000 0.0000000 0.0000000 2.7753506 29 Ba 2.8203332 -0.0000000 0.0000000 -0.0000000 2.8203332 0.0000000 0.0000000 0.0000000 2.4612553 30 Ba 2.8203332 -0.0000000 0.0000000 -0.0000000 2.8203332 0.0000000 0.0000000 0.0000000 2.4612553 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 3 ] 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: 0.55, Number of G-points: 309, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 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 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.716 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 8.158 ( 0.000 0.000 0.000) 0.000 8.158 ( 0.000 0.000 0.000) 0.000 8.306 ( 0.000 0.000 0.000) 0.000 8.407 ( 0.000 0.000 0.000) 0.000 9.029 ( 0.000 0.000 0.000) 0.000 9.029 ( 0.000 0.000 0.000) 0.000 9.105 ( 0.000 0.000 0.000) 0.000 9.105 ( 0.000 0.000 0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.289 ( 0.000 0.000 0.000) 0.000 9.289 ( 0.000 0.000 0.000) 0.000 9.409 ( 0.000 0.000 0.000) 0.000 10.320 ( 0.000 0.000 0.000) 0.000 10.612 ( 0.000 0.000 0.000) 0.000 11.161 ( 0.000 0.000 0.000) 0.000 11.161 ( 0.000 0.000 0.000) 0.000 11.322 ( 0.000 0.000 0.000) 0.000 11.371 ( 0.000 0.000 0.000) 0.000 11.371 ( 0.000 0.000 0.000) 0.000 12.217 ( 0.000 0.000 0.000) 0.000 12.343 ( 0.000 0.000 0.000) 0.000 12.343 ( 0.000 0.000 0.000) 0.000 12.458 ( 0.000 0.000 0.000) 0.000 12.458 ( 0.000 0.000 0.000) 0.000 14.409 ( 0.000 0.000 0.000) 0.000 14.409 ( 0.000 0.000 0.000) 0.000 14.433 ( 0.000 0.000 0.000) 0.000 14.433 ( 0.000 0.000 0.000) 0.000 15.177 ( 0.000 0.000 0.000) 0.000 17.067 ( 0.000 0.000 0.000) 0.000 17.831 ( 0.000 0.000 0.000) 0.000 17.850 ( 0.000 0.000 0.000) 0.000 19.299 ( 0.000 0.000 0.000) 0.000 19.299 ( 0.000 0.000 0.000) 0.000 19.346 ( 0.000 0.000 0.000) 0.000 19.346 ( 0.000 0.000 0.000) 0.000 20.167 ( 0.000 0.000 0.000) 0.000 20.167 ( 0.000 0.000 0.000) 0.000 20.197 ( 0.000 0.000 0.000) 0.000 20.197 ( 0.000 0.000 0.000) 0.000 21.418 ( 0.000 0.000 0.000) 0.000 22.490 ( 0.000 0.000 0.000) 0.000 22.718 ( 0.000 0.000 0.000) 0.000 22.862 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.493 ( 23.056 13.311 0.000) 26.623 0.616 ( 26.312 15.191 0.000) 30.383 1.128 ( 48.091 27.765 0.000) 55.531 1.486 ( 10.775 6.221 0.000) 12.441 1.728 ( 25.659 14.814 0.000) 29.628 1.733 ( 6.882 3.973 0.000) 7.946 1.746 ( 9.776 5.644 0.000) 11.289 1.866 ( 15.243 8.801 0.000) 17.601 1.889 ( 19.277 11.129 0.000) 22.259 2.150 ( 28.248 16.309 0.000) 32.617 2.318 ( -4.025 -2.324 0.000) 4.648 2.594 ( -3.486 -2.012 0.000) 4.025 2.700 ( -3.524 -2.035 0.000) 4.069 2.861 ( 1.701 0.982 0.000) 1.964 2.878 ( -1.424 -0.822 0.000) 1.644 2.880 ( 1.889 1.091 0.000) 2.181 3.071 ( -2.549 -1.472 0.000) 2.944 3.089 ( -0.345 -0.199 0.000) 0.399 3.138 ( -1.393 -0.804 0.000) 1.608 3.163 ( -2.836 -1.637 0.000) 3.275 3.183 ( -1.291 -0.745 0.000) 1.491 3.185 ( 8.122 4.689 0.000) 9.378 3.384 ( -0.471 -0.272 0.000) 0.544 3.511 ( 1.465 0.846 0.000) 1.692 3.556 ( 8.501 4.908 0.000) 9.817 3.661 ( 3.370 1.945 0.000) 3.891 3.742 ( 17.725 10.233 0.000) 20.467 3.810 ( 19.223 11.099 0.000) 22.197 4.016 ( 7.945 4.587 0.000) 9.174 4.217 ( -0.861 -0.497 0.000) 0.994 4.835 ( -1.750 -1.011 0.000) 2.021 4.942 ( 1.252 0.723 0.000) 1.446 4.970 ( 6.317 3.647 0.000) 7.295 5.306 ( 8.707 5.027 0.000) 10.054 5.654 ( 0.460 0.265 0.000) 0.531 5.886 ( 9.221 5.324 0.000) 10.647 6.111 ( -4.212 -2.432 0.000) 4.863 6.181 ( 1.921 1.109 0.000) 2.218 6.674 ( 7.560 4.365 0.000) 8.729 6.723 ( 0.640 0.369 0.000) 0.739 6.781 ( 5.374 3.103 0.000) 6.206 6.869 ( 5.048 2.914 0.000) 5.829 6.917 ( 7.280 4.203 0.000) 8.406 7.826 ( -3.064 -1.769 0.000) 3.538 7.908 ( 3.856 2.226 0.000) 4.453 8.146 ( -8.767 -5.062 0.000) 10.124 8.147 ( -1.012 -0.584 0.000) 1.169 8.370 ( -3.060 -1.767 0.000) 3.534 8.612 ( 9.400 5.427 0.000) 10.854 8.924 ( -7.276 -4.201 0.000) 8.401 9.036 ( -5.273 -3.045 0.000) 6.089 9.053 ( -5.360 -3.095 0.000) 6.190 9.236 ( -2.103 -1.214 0.000) 2.428 9.296 ( -0.055 -0.032 0.000) 0.063 9.315 ( 2.444 1.411 0.000) 2.822 9.368 ( 5.052 2.917 0.000) 5.834 9.485 ( 5.971 3.447 0.000) 6.895 10.137 ( -7.836 -4.524 0.000) 9.049 10.270 ( -4.281 -2.472 0.000) 4.943 10.657 ( 3.327 1.921 0.000) 3.842 10.847 ( -19.960 -11.524 0.000) 23.048 11.172 ( 1.011 0.584 0.000) 1.168 11.378 ( 4.238 2.447 0.000) 4.894 11.386 ( 1.310 0.757 0.000) 1.513 12.338 ( -0.217 -0.125 0.000) 0.251 12.402 ( 5.399 3.117 0.000) 6.235 12.433 ( 13.485 7.786 0.000) 15.571 12.480 ( 1.701 0.982 0.000) 1.964 12.537 ( 6.591 3.805 0.000) 7.610 12.566 ( 3.154 1.821 0.000) 3.642 14.401 ( -0.633 -0.365 0.000) 0.730 14.431 ( -0.264 -0.153 0.000) 0.305 14.583 ( 14.224 8.212 0.000) 16.424 15.110 ( -5.687 -3.284 0.000) 6.567 15.236 ( 6.667 3.849 0.000) 7.698 16.811 ( -20.298 -11.719 0.000) 23.438 17.812 ( -1.682 -0.971 0.000) 1.943 17.826 ( -2.051 -1.184 0.000) 2.368 19.301 ( 0.228 0.132 0.000) 0.264 19.348 ( 0.173 0.100 0.000) 0.199 19.415 ( 9.748 5.628 0.000) 11.256 19.420 ( 6.501 3.753 0.000) 7.506 20.172 ( 0.446 0.257 0.000) 0.515 20.203 ( 0.440 0.254 0.000) 0.508 20.373 ( 13.454 7.767 0.000) 15.535 21.395 ( -1.913 -1.104 0.000) 2.208 21.814 ( 0.069 0.040 0.000) 0.080 22.396 ( -7.614 -4.396 0.000) 8.792 22.704 ( -1.194 -0.689 0.000) 1.379 22.857 ( -0.478 -0.276 0.000) 0.552 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 21.282 12.287 0.000) 24.575 1.185 ( 23.446 13.536 0.000) 27.073 1.743 ( 11.325 6.538 0.000) 13.077 1.939 ( 10.576 6.106 0.000) 12.212 2.058 ( 15.473 8.933 0.000) 17.867 2.112 ( 5.320 3.071 0.000) 6.142 2.119 ( 17.331 10.006 0.000) 20.012 2.177 ( 30.490 17.603 0.000) 35.207 2.276 ( 2.716 1.568 0.000) 3.136 2.338 ( 10.696 6.175 0.000) 12.350 2.495 ( -4.840 -2.794 0.000) 5.588 2.700 ( 7.463 4.309 0.000) 8.618 2.801 ( 18.649 10.767 0.000) 21.534 2.908 ( 2.131 1.231 0.000) 2.461 2.953 ( 4.584 2.647 0.000) 5.293 2.988 ( 7.432 4.291 0.000) 8.581 3.007 ( -2.550 -1.472 0.000) 2.944 3.081 ( -0.158 -0.092 0.000) 0.183 3.114 ( 2.200 1.270 0.000) 2.541 3.123 ( 4.942 2.853 0.000) 5.707 3.149 ( -0.661 -0.381 0.000) 0.763 3.416 ( 2.945 1.700 0.000) 3.400 3.487 ( 18.999 10.969 0.000) 21.938 3.594 ( 6.676 3.854 0.000) 7.709 3.719 ( 4.063 2.346 0.000) 4.692 3.760 ( 5.532 3.194 0.000) 6.388 4.152 ( 15.003 8.662 0.000) 17.324 4.199 ( 6.839 3.948 0.000) 7.897 4.249 ( 5.580 3.221 0.000) 6.443 4.335 ( 25.346 14.633 0.000) 29.267 4.839 ( 0.774 0.447 0.000) 0.894 4.998 ( 6.899 3.983 0.000) 7.967 5.197 ( 13.377 7.723 0.000) 15.446 5.542 ( 10.377 5.991 0.000) 11.982 5.673 ( 1.193 0.689 0.000) 1.377 5.981 ( -6.879 -3.972 0.000) 7.944 6.164 ( 14.338 8.278 0.000) 16.556 6.266 ( 6.066 3.502 0.000) 7.004 6.751 ( 2.060 1.190 0.000) 2.379 6.901 ( 11.635 6.718 0.000) 13.435 6.938 ( 7.865 4.541 0.000) 9.082 7.017 ( 7.332 4.233 0.000) 8.466 7.145 ( 12.193 7.039 0.000) 14.079 7.728 ( -5.335 -3.080 0.000) 6.160 7.946 ( -8.730 -5.040 0.000) 10.080 8.017 ( 4.918 2.840 0.000) 5.679 8.108 ( -2.514 -1.452 0.000) 2.903 8.286 ( -3.638 -2.100 0.000) 4.201 8.745 ( -8.045 -4.645 0.000) 9.290 8.779 ( 3.420 1.975 0.000) 3.949 8.837 ( -12.584 -7.265 0.000) 14.531 8.885 ( -7.837 -4.525 0.000) 9.049 9.252 ( 3.168 1.829 0.000) 3.658 9.265 ( -1.794 -1.036 0.000) 2.071 9.370 ( 2.206 1.274 0.000) 2.548 9.474 ( 3.938 2.274 0.000) 4.547 9.641 ( 7.035 4.062 0.000) 8.124 9.955 ( -6.944 -4.009 0.000) 8.018 10.050 ( -15.515 -8.958 0.000) 17.915 10.554 ( -2.930 -1.692 0.000) 3.384 10.729 ( 2.471 1.427 0.000) 2.854 11.205 ( 1.821 1.051 0.000) 2.102 11.429 ( 2.391 1.380 0.000) 2.761 11.480 ( 4.220 2.436 0.000) 4.873 12.340 ( 0.508 0.293 0.000) 0.586 12.523 ( 1.854 1.070 0.000) 2.141 12.591 ( 10.980 6.339 0.000) 12.678 12.652 ( 5.121 2.957 0.000) 5.913 12.720 ( 10.243 5.914 0.000) 11.828 12.738 ( 10.683 6.168 0.000) 12.336 14.383 ( -0.929 -0.537 0.000) 1.073 14.419 ( -0.798 -0.461 0.000) 0.922 14.932 ( -9.557 -5.518 0.000) 11.035 14.986 ( 19.649 11.344 0.000) 22.688 15.445 ( 11.195 6.463 0.000) 12.927 16.260 ( -25.921 -14.965 0.000) 29.931 17.753 ( -3.511 -2.027 0.000) 4.054 17.758 ( -3.826 -2.209 0.000) 4.418 19.308 ( 0.372 0.215 0.000) 0.430 19.353 ( 0.300 0.173 0.000) 0.347 19.631 ( 11.570 6.680 0.000) 13.360 19.706 ( 14.840 8.568 0.000) 17.136 20.186 ( 0.685 0.396 0.000) 0.791 20.216 ( 0.686 0.396 0.000) 0.792 20.710 ( 14.325 8.271 0.000) 16.541 21.335 ( -3.208 -1.852 0.000) 3.704 21.806 ( -1.252 -0.723 0.000) 1.445 22.193 ( -8.841 -5.105 0.000) 10.209 22.667 ( -2.069 -1.195 0.000) 2.389 22.840 ( -0.980 -0.566 0.000) 1.132 ======================= Grid point 3 (4/28) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 1.442 ( 16.705 9.644 0.000) 19.289 1.675 ( 19.367 11.181 0.000) 22.363 1.992 ( 10.094 5.828 0.000) 11.656 2.130 ( -0.475 -0.274 0.000) 0.549 2.187 ( 10.700 6.178 0.000) 12.355 2.195 ( 0.485 0.280 0.000) 0.560 2.326 ( 0.202 0.117 0.000) 0.233 2.365 ( 10.494 6.059 0.000) 12.118 2.383 ( -1.448 -0.836 0.000) 1.672 2.389 ( -4.216 -2.434 0.000) 4.868 2.833 ( -4.930 -2.846 0.000) 5.693 2.907 ( 3.199 1.847 0.000) 3.694 2.907 ( -5.815 -3.357 0.000) 6.714 2.915 ( -3.723 -2.150 0.000) 4.299 2.950 ( 20.527 11.851 0.000) 23.702 2.970 ( 5.941 3.430 0.000) 6.860 3.090 ( 1.004 0.579 0.000) 1.159 3.093 ( 3.968 2.291 0.000) 4.582 3.177 ( 8.111 4.683 0.000) 9.366 3.417 ( 9.224 5.326 0.000) 10.651 3.419 ( 16.937 9.778 0.000) 19.557 3.508 ( 4.873 2.814 0.000) 5.627 3.714 ( -3.461 -1.998 0.000) 3.996 3.797 ( 6.895 3.981 0.000) 7.962 3.991 ( 22.254 12.849 0.000) 25.697 4.013 ( 19.491 11.253 0.000) 22.506 4.306 ( 2.721 1.571 0.000) 3.142 4.369 ( 5.359 3.094 0.000) 6.188 4.516 ( 16.532 9.545 0.000) 19.089 4.801 ( -3.290 -1.899 0.000) 3.799 4.898 ( 22.747 13.133 0.000) 26.266 5.333 ( 19.273 11.127 0.000) 22.255 5.528 ( 13.349 7.707 0.000) 15.414 5.718 ( 3.590 2.073 0.000) 4.146 5.720 ( 4.847 2.799 0.000) 5.597 5.818 ( -6.940 -4.007 0.000) 8.014 6.449 ( 8.672 5.007 0.000) 10.014 6.499 ( 14.046 8.110 0.000) 16.219 6.837 ( 6.017 3.474 0.000) 6.948 7.114 ( 7.106 4.102 0.000) 8.205 7.172 ( 11.516 6.649 0.000) 13.298 7.182 ( 7.010 4.047 0.000) 8.095 7.444 ( 13.461 7.772 0.000) 15.543 7.598 ( -5.533 -3.195 0.000) 6.389 7.752 ( -8.099 -4.676 0.000) 9.352 8.030 ( -4.301 -2.483 0.000) 4.966 8.077 ( -0.488 -0.282 0.000) 0.563 8.254 ( 1.383 0.798 0.000) 1.597 8.528 ( -13.517 -7.804 0.000) 15.608 8.567 ( -7.425 -4.287 0.000) 8.574 8.685 ( -9.496 -5.482 0.000) 10.965 8.720 ( -7.136 -4.120 0.000) 8.240 9.274 ( 1.584 0.914 0.000) 1.829 9.348 ( 4.708 2.718 0.000) 5.436 9.413 ( 1.522 0.879 0.000) 1.758 9.543 ( 2.048 1.182 0.000) 2.365 9.690 ( -13.527 -7.810 0.000) 15.620 9.782 ( 4.996 2.884 0.000) 5.769 9.824 ( -4.950 -2.858 0.000) 5.715 10.622 ( 6.446 3.722 0.000) 7.443 10.762 ( 0.579 0.334 0.000) 0.668 11.251 ( 2.088 1.206 0.000) 2.412 11.490 ( 2.740 1.582 0.000) 3.164 11.561 ( 2.808 1.621 0.000) 3.243 12.360 ( 1.140 0.658 0.000) 1.316 12.558 ( 1.167 0.674 0.000) 1.348 12.765 ( 4.680 2.702 0.000) 5.404 12.879 ( 13.592 7.848 0.000) 15.695 12.918 ( 7.089 4.093 0.000) 8.186 13.001 ( 11.857 6.845 0.000) 13.691 14.361 ( -0.929 -0.536 0.000) 1.073 14.395 ( -1.183 -0.683 0.000) 1.367 14.696 ( -10.657 -6.153 0.000) 12.306 15.425 ( 17.957 10.367 0.000) 20.735 15.695 ( -22.795 -13.161 0.000) 26.321 15.717 ( 12.035 6.948 0.000) 13.896 17.653 ( -5.034 -2.906 0.000) 5.812 17.658 ( -4.851 -2.801 0.000) 5.601 19.317 ( 0.375 0.217 0.000) 0.434 19.360 ( 0.326 0.188 0.000) 0.377 19.923 ( 13.522 7.807 0.000) 15.614 20.052 ( 14.689 8.481 0.000) 16.962 20.201 ( 0.640 0.370 0.000) 0.739 20.232 ( 0.653 0.377 0.000) 0.754 20.955 ( 5.310 3.066 0.000) 6.132 21.282 ( 0.200 0.116 0.000) 0.231 21.723 ( -6.307 -3.641 0.000) 7.283 22.059 ( -2.278 -1.315 0.000) 2.630 22.614 ( -2.423 -1.399 0.000) 2.798 22.813 ( -1.353 -0.781 0.000) 1.562 ======================= Grid point 4 (5/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 10.355 5.978 0.000) 11.956 2.058 ( 13.927 8.041 0.000) 16.082 2.114 ( -1.137 -0.657 0.000) 1.313 2.180 ( 5.964 3.443 0.000) 6.886 2.201 ( 0.394 0.228 0.000) 0.455 2.308 ( -2.767 -1.598 0.000) 3.195 2.310 ( -0.861 -0.497 0.000) 0.994 2.350 ( -1.200 -0.693 0.000) 1.385 2.411 ( 8.861 5.116 0.000) 10.232 2.524 ( 3.837 2.215 0.000) 4.431 2.698 ( -6.533 -3.772 0.000) 7.544 2.764 ( -6.532 -3.771 0.000) 7.543 2.831 ( -2.735 -1.579 0.000) 3.158 2.904 ( -1.196 -0.691 0.000) 1.381 2.949 ( -3.778 -2.181 0.000) 4.362 3.100 ( 3.996 2.307 0.000) 4.615 3.121 ( 1.447 0.836 0.000) 1.671 3.339 ( 6.328 3.653 0.000) 7.307 3.456 ( 11.217 6.476 0.000) 12.952 3.540 ( 3.032 1.751 0.000) 3.501 3.606 ( -5.404 -3.120 0.000) 6.240 3.617 ( 4.059 2.344 0.000) 4.687 3.813 ( 16.740 9.665 0.000) 19.330 3.905 ( 3.280 1.893 0.000) 3.787 4.329 ( 0.756 0.436 0.000) 0.873 4.400 ( 12.453 7.190 0.000) 14.380 4.418 ( -2.072 -1.196 0.000) 2.392 4.454 ( 14.468 8.353 0.000) 16.707 4.746 ( -0.281 -0.162 0.000) 0.325 4.891 ( 13.940 8.048 0.000) 16.096 5.319 ( 13.214 7.629 0.000) 15.258 5.683 ( 2.066 1.193 0.000) 2.386 5.690 ( -3.849 -2.222 0.000) 4.444 5.734 ( 13.923 8.039 0.000) 16.077 5.782 ( 1.259 0.727 0.000) 1.454 5.895 ( 9.007 5.200 0.000) 10.400 6.607 ( 5.043 2.912 0.000) 5.824 6.748 ( 6.875 3.969 0.000) 7.938 6.990 ( 5.094 2.941 0.000) 5.882 7.245 ( 4.162 2.403 0.000) 4.806 7.342 ( 6.668 3.850 0.000) 7.700 7.402 ( 8.109 4.682 0.000) 9.363 7.517 ( -0.505 -0.291 0.000) 0.583 7.596 ( -4.815 -2.780 0.000) 5.560 7.725 ( 10.243 5.914 0.000) 11.827 7.924 ( -4.405 -2.543 0.000) 5.086 8.042 ( -1.402 -0.809 0.000) 1.619 8.206 ( -8.480 -4.896 0.000) 9.791 8.352 ( 0.743 0.429 0.000) 0.858 8.410 ( -6.207 -3.583 0.000) 7.167 8.470 ( -8.627 -4.981 0.000) 9.962 8.537 ( -7.920 -4.573 0.000) 9.145 9.265 ( -1.826 -1.054 0.000) 2.108 9.439 ( 0.754 0.435 0.000) 0.871 9.445 ( 3.392 1.958 0.000) 3.917 9.482 ( -5.390 -3.112 0.000) 6.224 9.572 ( 0.659 0.380 0.000) 0.761 9.745 ( -1.622 -0.936 0.000) 1.873 9.861 ( 1.958 1.130 0.000) 2.261 10.766 ( -0.043 -0.025 0.000) 0.050 10.773 ( 5.638 3.255 0.000) 6.510 11.293 ( 1.447 0.836 0.000) 1.671 11.545 ( 1.880 1.085 0.000) 2.171 11.608 ( 1.340 0.774 0.000) 1.547 12.386 ( 1.007 0.581 0.000) 1.163 12.575 ( 0.389 0.225 0.000) 0.449 12.853 ( 2.800 1.616 0.000) 3.233 13.042 ( 3.673 2.121 0.000) 4.241 13.169 ( 10.778 6.223 0.000) 12.446 13.246 ( 8.647 4.992 0.000) 9.985 14.343 ( -0.548 -0.316 0.000) 0.633 14.369 ( -0.977 -0.564 0.000) 1.128 14.475 ( -7.961 -4.596 0.000) 9.193 15.258 ( -14.633 -8.448 0.000) 16.896 15.769 ( 11.404 6.584 0.000) 13.168 15.957 ( 8.174 4.719 0.000) 9.438 17.541 ( -4.231 -2.443 0.000) 4.886 17.550 ( -4.091 -2.362 0.000) 4.724 19.324 ( 0.234 0.135 0.000) 0.270 19.367 ( 0.215 0.124 0.000) 0.248 20.213 ( 0.373 0.215 0.000) 0.431 20.217 ( 11.462 6.618 0.000) 13.235 20.244 ( 0.387 0.223 0.000) 0.447 20.341 ( 9.917 5.725 0.000) 11.451 20.929 ( -5.151 -2.974 0.000) 5.948 21.362 ( 4.608 2.660 0.000) 5.320 21.565 ( -6.255 -3.611 0.000) 7.223 22.055 ( 0.826 0.477 0.000) 0.953 22.563 ( -1.822 -1.052 0.000) 2.103 22.783 ( -1.129 -0.652 0.000) 1.304 ======================= Grid point 5 (6/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 1.885 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.210 ( -0.000 -0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.251 ( -0.000 -0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.555 ( -0.000 -0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.609 ( -0.000 -0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 4.069 ( -0.000 -0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.332 ( -0.000 -0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.472 ( 0.000 0.000 0.000) 0.000 5.648 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 7.506 ( -0.000 -0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.559 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.081 ( 0.000 0.000 0.000) 0.000 8.322 ( 0.000 0.000 0.000) 0.000 8.354 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 9.414 ( 0.000 0.000 0.000) 0.000 9.447 ( 0.000 0.000 0.000) 0.000 9.487 ( 0.000 0.000 0.000) 0.000 9.578 ( 0.000 0.000 0.000) 0.000 9.733 ( 0.000 0.000 0.000) 0.000 9.881 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.842 ( 0.000 0.000 0.000) 0.000 11.311 ( 0.000 0.000 0.000) 0.000 11.567 ( 0.000 0.000 0.000) 0.000 11.623 ( 0.000 0.000 0.000) 0.000 12.399 ( 0.000 0.000 0.000) 0.000 12.579 ( 0.000 0.000 0.000) 0.000 12.886 ( 0.000 0.000 0.000) 0.000 13.084 ( 0.000 0.000 0.000) 0.000 13.310 ( 0.000 0.000 0.000) 0.000 13.348 ( 0.000 0.000 0.000) 0.000 14.337 ( 0.000 0.000 0.000) 0.000 14.357 ( 0.000 0.000 0.000) 0.000 14.375 ( 0.000 0.000 0.000) 0.000 15.080 ( 0.000 0.000 0.000) 0.000 15.906 ( 0.000 0.000 0.000) 0.000 16.056 ( 0.000 0.000 0.000) 0.000 17.488 ( 0.000 0.000 0.000) 0.000 17.498 ( 0.000 0.000 0.000) 0.000 19.327 ( 0.000 0.000 0.000) 0.000 19.369 ( 0.000 0.000 0.000) 0.000 20.217 ( 0.000 0.000 0.000) 0.000 20.248 ( 0.000 0.000 0.000) 0.000 20.374 ( 0.000 0.000 0.000) 0.000 20.463 ( 0.000 0.000 0.000) 0.000 20.841 ( 0.000 0.000 0.000) 0.000 21.421 ( 0.000 0.000 0.000) 0.000 21.485 ( 0.000 0.000 0.000) 0.000 22.067 ( 0.000 0.000 0.000) 0.000 22.541 ( 0.000 0.000 0.000) 0.000 22.769 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 0.873 ( 12.778 22.132 0.000) 25.556 1.058 ( 14.723 25.501 0.000) 29.446 1.805 ( 11.115 19.251 0.000) 22.229 1.821 ( 6.053 10.484 0.000) 12.106 1.856 ( 17.300 29.964 0.000) 34.599 1.938 ( 14.140 24.491 0.000) 28.280 2.075 ( 5.805 10.055 0.000) 11.610 2.118 ( 6.315 10.938 0.000) 12.631 2.220 ( 11.002 19.057 0.000) 22.005 2.269 ( -0.268 -0.465 0.000) 0.537 2.524 ( -2.695 -4.667 0.000) 5.389 2.642 ( 15.671 27.144 0.000) 31.343 2.671 ( 1.043 1.806 0.000) 2.086 2.896 ( 1.193 2.066 0.000) 2.385 2.917 ( 1.886 3.267 0.000) 3.773 2.919 ( 3.255 5.638 0.000) 6.510 3.034 ( -1.332 -2.307 0.000) 2.663 3.101 ( -1.556 -2.695 0.000) 3.112 3.123 ( 0.997 1.727 0.000) 1.994 3.151 ( -1.184 -2.050 0.000) 2.367 3.155 ( 3.168 5.487 0.000) 6.336 3.288 ( 3.604 6.242 0.000) 7.208 3.451 ( 5.194 8.997 0.000) 10.389 3.567 ( 2.527 4.376 0.000) 5.053 3.680 ( 3.365 5.829 0.000) 6.730 3.740 ( 3.291 5.700 0.000) 6.582 4.061 ( 10.726 18.578 0.000) 21.452 4.136 ( 3.873 6.709 0.000) 7.747 4.188 ( 14.553 25.207 0.000) 29.107 4.218 ( 0.978 1.695 0.000) 1.957 4.827 ( -0.664 -1.151 0.000) 1.329 4.943 ( 2.546 4.409 0.000) 5.091 5.142 ( 6.691 11.588 0.000) 13.381 5.479 ( 6.429 11.135 0.000) 12.858 5.671 ( 0.871 1.509 0.000) 1.742 6.022 ( -3.654 -6.329 0.000) 7.308 6.082 ( 7.911 13.702 0.000) 15.822 6.234 ( 2.789 4.831 0.000) 5.578 6.738 ( 0.770 1.334 0.000) 1.540 6.830 ( 6.139 10.634 0.000) 12.279 6.892 ( 4.410 7.639 0.000) 8.821 6.963 ( 3.689 6.389 0.000) 7.378 7.075 ( 6.594 11.422 0.000) 13.189 7.759 ( -2.835 -4.910 0.000) 5.670 7.986 ( 2.967 5.140 0.000) 5.935 7.996 ( -5.235 -9.067 0.000) 10.469 8.130 ( -0.755 -1.308 0.000) 1.511 8.308 ( -2.422 -4.195 0.000) 4.844 8.725 ( 1.915 3.317 0.000) 3.830 8.849 ( -2.755 -4.773 0.000) 5.511 8.852 ( -6.845 -11.856 0.000) 13.691 9.051 ( -0.821 -1.421 0.000) 1.641 9.171 ( -2.250 -3.898 0.000) 4.501 9.188 ( -0.880 -1.525 0.000) 1.761 9.344 ( 1.288 2.231 0.000) 2.576 9.536 ( 3.181 5.509 0.000) 6.362 9.615 ( 4.853 8.405 0.000) 9.705 10.020 ( -4.649 -8.053 0.000) 9.298 10.089 ( -7.569 -13.111 0.000) 15.139 10.582 ( -5.767 -9.989 0.000) 11.534 10.710 ( 1.548 2.681 0.000) 3.096 11.179 ( 0.005 0.008 0.000) 0.010 11.408 ( 1.299 2.250 0.000) 2.599 11.490 ( 4.075 7.058 0.000) 8.149 12.380 ( 1.685 2.919 0.000) 3.370 12.415 ( 0.761 1.318 0.000) 1.522 12.621 ( 5.772 9.997 0.000) 11.543 12.627 ( 2.478 4.292 0.000) 4.956 12.639 ( 4.418 7.653 0.000) 8.837 12.643 ( 6.487 11.236 0.000) 12.974 14.402 ( -0.245 -0.424 0.000) 0.489 14.410 ( -0.618 -1.070 0.000) 1.235 14.867 ( 10.960 18.983 0.000) 21.919 14.988 ( -5.051 -8.749 0.000) 10.103 15.377 ( 5.844 10.123 0.000) 11.689 16.417 ( -14.843 -25.709 0.000) 29.686 17.773 ( -1.738 -3.011 0.000) 3.477 17.780 ( -1.968 -3.409 0.000) 3.936 19.342 ( 1.292 2.239 0.000) 2.585 19.369 ( 0.929 1.610 0.000) 1.859 19.542 ( 5.062 8.768 0.000) 10.124 19.573 ( 6.479 11.221 0.000) 12.957 20.190 ( 0.867 1.501 0.000) 1.733 20.215 ( 0.565 0.979 0.000) 1.130 20.621 ( 8.841 15.312 0.000) 17.681 21.353 ( -1.810 -3.135 0.000) 3.620 21.821 ( 0.311 0.539 0.000) 0.622 22.241 ( -5.914 -10.244 0.000) 11.828 22.678 ( -1.093 -1.894 0.000) 2.186 22.845 ( -0.533 -0.923 0.000) 1.066 ======================= Grid point 13 (8/28) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 1.300 ( 14.060 16.274 0.000) 21.506 1.545 ( 14.789 20.685 0.000) 25.428 2.000 ( 2.834 14.898 0.000) 15.165 2.121 ( 2.986 1.111 0.000) 3.186 2.137 ( 6.811 12.092 0.000) 13.878 2.188 ( 1.439 1.707 0.000) 2.233 2.261 ( 6.571 7.267 0.000) 9.797 2.355 ( 3.507 7.645 0.000) 8.411 2.382 ( 1.412 0.121 0.000) 1.417 2.426 ( -3.486 -3.858 0.000) 5.199 2.697 ( 25.337 27.529 0.000) 37.414 2.839 ( 8.143 7.778 0.000) 11.261 2.895 ( -3.120 0.220 0.000) 3.128 2.905 ( -2.891 -5.687 0.000) 6.380 2.932 ( 1.668 1.250 0.000) 2.084 3.010 ( 5.783 1.973 0.000) 6.110 3.019 ( -4.072 0.421 0.000) 4.094 3.098 ( -1.875 -1.944 0.000) 2.701 3.181 ( 15.172 7.515 0.000) 16.931 3.243 ( -2.915 11.559 0.000) 11.921 3.435 ( 10.187 22.172 0.000) 24.400 3.443 ( 8.651 2.707 0.000) 9.065 3.710 ( 9.260 7.199 0.000) 11.729 3.728 ( -0.280 -0.994 0.000) 1.032 3.777 ( 15.719 15.719 0.000) 22.230 3.889 ( 7.034 9.731 0.000) 12.007 4.257 ( 4.663 3.204 0.000) 5.657 4.330 ( 4.415 6.114 0.000) 7.542 4.350 ( 10.582 7.318 0.000) 12.866 4.729 ( 18.358 23.571 0.000) 29.876 4.807 ( -0.437 -2.442 0.000) 2.481 5.150 ( 13.111 11.467 0.000) 17.419 5.429 ( 10.697 14.208 0.000) 17.784 5.677 ( 4.988 6.251 0.000) 7.998 5.714 ( 1.360 3.463 0.000) 3.720 5.876 ( -5.599 -6.441 0.000) 8.535 6.390 ( 10.992 13.778 0.000) 17.626 6.392 ( 7.026 9.773 0.000) 12.036 6.785 ( 3.138 2.268 0.000) 3.871 7.039 ( 7.626 4.430 0.000) 8.819 7.058 ( 5.769 7.198 0.000) 9.225 7.130 ( 7.488 9.305 0.000) 11.944 7.345 ( 10.221 12.892 0.000) 16.452 7.643 ( -4.379 -5.233 0.000) 6.823 7.808 ( -6.300 -8.472 0.000) 10.557 8.079 ( 1.693 2.941 0.000) 3.393 8.087 ( -3.172 -0.865 0.000) 3.287 8.231 ( -0.902 -3.423 0.000) 3.540 8.597 ( -8.342 -12.421 0.000) 14.962 8.654 ( -6.894 -6.017 0.000) 9.151 8.770 ( -2.777 -2.048 0.000) 3.450 8.907 ( -14.397 2.729 0.000) 14.653 9.189 ( 9.014 -7.846 0.000) 11.951 9.247 ( 3.989 3.137 0.000) 5.074 9.396 ( 1.990 2.192 0.000) 2.961 9.541 ( -2.739 -1.830 0.000) 3.294 9.779 ( 3.862 8.585 0.000) 9.414 9.823 ( -10.161 -9.283 0.000) 13.763 9.859 ( -4.447 -6.252 0.000) 7.672 10.532 ( 4.536 0.226 0.000) 4.542 10.742 ( 0.814 -0.589 0.000) 1.004 11.189 ( 2.335 -1.984 0.000) 3.064 11.473 ( 2.200 4.483 0.000) 4.993 11.616 ( 1.179 8.565 0.000) 8.646 12.397 ( -2.046 4.841 0.000) 5.255 12.502 ( 5.680 -0.531 0.000) 5.705 12.721 ( 3.643 3.645 0.000) 5.153 12.801 ( 6.279 11.321 0.000) 12.946 12.842 ( 6.568 5.946 0.000) 8.860 12.884 ( 10.890 9.343 0.000) 14.348 14.376 ( -1.478 -0.496 0.000) 1.559 14.396 ( -0.172 -1.491 0.000) 1.501 14.783 ( -8.011 -9.139 0.000) 12.152 15.273 ( 14.547 16.594 0.000) 22.067 15.614 ( 9.343 10.179 0.000) 13.817 15.881 ( -18.590 -22.092 0.000) 28.873 17.693 ( -3.562 -4.046 0.000) 5.390 17.695 ( -3.448 -4.152 0.000) 5.397 19.372 ( -1.911 5.322 0.000) 5.655 19.397 ( -0.933 3.879 0.000) 3.989 19.759 ( 11.061 6.103 0.000) 12.633 19.835 ( 13.446 4.575 0.000) 14.203 20.231 ( 0.846 4.159 0.000) 4.245 20.240 ( 0.559 2.007 0.000) 2.084 20.910 ( 7.956 11.154 0.000) 13.701 21.281 ( -2.006 -3.491 0.000) 4.026 21.814 ( -3.939 1.567 0.000) 4.239 22.050 ( -3.153 -8.699 0.000) 9.253 22.633 ( -1.809 -2.191 0.000) 2.841 22.820 ( -0.969 -1.501 0.000) 1.786 ======================= Grid point 14 (9/28) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 1.651 ( 10.880 10.825 0.000) 15.347 1.955 ( 11.996 15.285 0.000) 19.430 2.125 ( -0.580 -0.242 0.000) 0.628 2.171 ( 2.552 8.036 0.000) 8.431 2.204 ( 0.005 0.941 0.000) 0.941 2.323 ( -0.110 1.506 0.000) 1.510 2.326 ( -0.304 -0.483 0.000) 0.571 2.369 ( 3.803 7.093 0.000) 8.048 2.372 ( -0.903 0.783 0.000) 1.195 2.537 ( 2.177 9.381 0.000) 9.631 2.765 ( -4.699 -6.930 0.000) 8.373 2.803 ( -6.134 -0.640 0.000) 6.168 2.906 ( -0.339 -1.428 0.000) 1.468 2.915 ( -5.062 0.321 0.000) 5.072 3.020 ( -4.314 -0.032 0.000) 4.314 3.038 ( 4.360 3.943 0.000) 5.878 3.171 ( 6.637 6.849 0.000) 9.537 3.286 ( -2.135 6.661 0.000) 6.995 3.298 ( 15.343 11.691 0.000) 19.289 3.525 ( 13.234 8.321 0.000) 15.632 3.619 ( 3.822 7.463 0.000) 8.385 3.656 ( -2.993 -2.428 0.000) 3.854 3.683 ( 3.256 13.786 0.000) 14.165 3.915 ( 3.331 8.602 0.000) 9.224 4.199 ( 16.903 7.901 0.000) 18.658 4.243 ( 15.673 8.652 0.000) 17.903 4.340 ( 2.493 2.577 0.000) 3.585 4.414 ( 3.964 2.469 0.000) 4.670 4.684 ( 17.317 6.966 0.000) 18.665 4.757 ( -2.080 -1.893 0.000) 2.813 5.211 ( 13.136 16.634 0.000) 21.195 5.524 ( 15.763 7.718 0.000) 17.551 5.702 ( 4.269 9.234 0.000) 10.174 5.725 ( -4.413 -4.985 0.000) 6.658 5.763 ( 1.474 0.714 0.000) 1.638 5.815 ( 6.725 6.575 0.000) 9.405 6.602 ( 3.698 10.339 0.000) 10.980 6.679 ( 7.771 9.416 0.000) 12.208 6.917 ( 8.371 4.521 0.000) 9.514 7.194 ( 9.594 -0.312 0.000) 9.600 7.203 ( 3.508 4.355 0.000) 5.592 7.362 ( 6.769 10.057 0.000) 12.123 7.533 ( -2.673 -2.718 0.000) 3.812 7.626 ( -2.765 -4.777 0.000) 5.520 7.647 ( 7.155 9.089 0.000) 11.567 8.004 ( -5.544 -0.383 0.000) 5.557 8.062 ( -2.920 -1.391 0.000) 3.234 8.229 ( 1.605 -3.794 0.000) 4.120 8.365 ( -5.733 -5.643 0.000) 8.044 8.471 ( -6.104 -5.791 0.000) 8.414 8.669 ( -15.239 1.844 0.000) 15.350 8.685 ( -7.611 2.808 0.000) 8.112 9.270 ( 9.374 -8.883 0.000) 12.914 9.288 ( -2.304 -0.320 0.000) 2.326 9.449 ( 1.549 2.246 0.000) 2.728 9.490 ( 1.232 -5.350 0.000) 5.490 9.608 ( -6.693 -1.762 0.000) 6.921 9.744 ( -2.152 -5.308 0.000) 5.727 9.902 ( 0.619 8.127 0.000) 8.151 10.663 ( 7.858 1.265 0.000) 7.959 10.733 ( 0.930 -3.526 0.000) 3.646 11.214 ( 3.834 -4.029 0.000) 5.561 11.564 ( 1.283 7.265 0.000) 7.377 11.694 ( -2.173 8.965 0.000) 9.224 12.418 ( -1.233 4.698 0.000) 4.857 12.566 ( 1.824 0.719 0.000) 1.961 12.811 ( 3.489 1.624 0.000) 3.849 12.981 ( 5.046 2.014 0.000) 5.434 13.051 ( 10.400 8.279 0.000) 13.293 13.158 ( 9.523 9.141 0.000) 13.200 14.348 ( -0.867 -0.986 0.000) 1.313 14.374 ( -0.656 -1.260 0.000) 1.421 14.558 ( -8.017 -7.144 0.000) 10.738 15.389 ( -15.239 -17.167 0.000) 22.955 15.652 ( 12.325 11.987 0.000) 17.193 15.867 ( 8.941 7.698 0.000) 11.798 17.582 ( -4.159 -4.166 0.000) 5.887 17.587 ( -3.931 -4.202 0.000) 5.754 19.387 ( -3.080 6.394 0.000) 7.098 19.414 ( -2.160 5.064 0.000) 5.505 20.007 ( 12.806 0.487 0.000) 12.815 20.066 ( 11.279 -3.265 0.000) 11.742 20.277 ( 0.799 3.865 0.000) 3.947 20.315 ( 2.901 7.044 0.000) 7.618 21.025 ( -4.549 3.985 0.000) 6.048 21.286 ( 5.698 0.234 0.000) 5.703 21.692 ( -9.539 0.608 0.000) 9.558 22.005 ( 3.317 -3.666 0.000) 4.944 22.579 ( -1.801 -2.129 0.000) 2.789 22.785 ( -0.914 -2.068 0.000) 2.261 ======================= Grid point 15 (10/28) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 1.869 ( 4.598 5.354 0.000) 7.057 2.098 ( -1.364 -0.903 0.000) 1.636 2.201 ( 2.307 1.733 0.000) 2.886 2.232 ( 0.839 0.100 0.000) 0.845 2.242 ( 1.523 3.620 0.000) 3.928 2.296 ( 1.559 3.998 0.000) 4.292 2.344 ( -0.330 1.612 0.000) 1.645 2.377 ( -2.401 6.242 0.000) 6.688 2.533 ( 5.909 3.713 0.000) 6.978 2.606 ( -1.545 5.173 0.000) 5.399 2.614 ( -4.520 -5.526 0.000) 7.139 2.688 ( -7.293 1.133 0.000) 7.380 2.848 ( -3.840 2.744 0.000) 4.720 2.878 ( -0.171 -1.954 0.000) 1.961 2.959 ( -3.667 2.637 0.000) 4.516 3.126 ( 2.394 1.401 0.000) 2.774 3.259 ( -6.666 11.856 0.000) 13.601 3.376 ( 7.832 0.777 0.000) 7.871 3.506 ( 3.797 1.649 0.000) 4.140 3.531 ( -4.824 -4.131 0.000) 6.352 3.702 ( -2.803 11.213 0.000) 11.559 3.756 ( -2.233 11.420 0.000) 11.636 3.919 ( 10.434 1.876 0.000) 10.601 4.025 ( 0.365 8.344 0.000) 8.352 4.265 ( -1.579 -5.623 0.000) 5.840 4.451 ( -2.297 5.014 0.000) 5.515 4.456 ( 8.542 -1.303 0.000) 8.641 4.597 ( 6.543 5.398 0.000) 8.482 4.737 ( 1.563 -1.180 0.000) 1.958 4.975 ( 9.949 0.230 0.000) 9.952 5.472 ( 3.760 6.759 0.000) 7.735 5.638 ( -0.933 -2.998 0.000) 3.140 5.727 ( 1.350 3.583 0.000) 3.829 5.773 ( 0.985 -1.936 0.000) 2.172 5.831 ( 5.954 0.982 0.000) 6.034 5.984 ( 4.327 2.741 0.000) 5.122 6.714 ( -0.597 7.438 0.000) 7.462 6.813 ( 1.359 3.038 0.000) 3.328 7.077 ( 1.450 6.216 0.000) 6.383 7.250 ( 1.811 -2.025 0.000) 2.717 7.357 ( 7.661 -0.565 0.000) 7.682 7.490 ( 0.016 -1.445 0.000) 1.445 7.518 ( 1.221 -0.280 0.000) 1.252 7.552 ( 1.579 2.592 0.000) 3.035 7.830 ( 2.947 2.340 0.000) 3.762 7.915 ( -4.254 1.343 0.000) 4.461 8.017 ( 0.147 -1.199 0.000) 1.208 8.150 ( -4.967 0.815 0.000) 5.033 8.331 ( 2.407 -2.882 0.000) 3.755 8.397 ( -1.251 6.183 0.000) 6.308 8.462 ( -9.901 3.058 0.000) 10.362 8.552 ( -11.854 4.752 0.000) 12.771 9.236 ( -0.333 -1.760 0.000) 1.791 9.320 ( 7.322 -10.037 0.000) 12.424 9.427 ( -2.660 -2.273 0.000) 3.499 9.487 ( 0.582 1.281 0.000) 1.407 9.565 ( 1.164 -1.981 0.000) 2.298 9.694 ( 1.579 -4.355 0.000) 4.632 9.959 ( -2.873 7.637 0.000) 8.159 10.716 ( 2.277 -4.971 0.000) 5.468 10.776 ( 4.655 -1.623 0.000) 4.930 11.234 ( 3.938 -5.696 0.000) 6.925 11.644 ( -1.813 8.867 0.000) 9.051 11.718 ( -4.616 8.052 0.000) 9.282 12.439 ( -1.745 4.409 0.000) 4.742 12.587 ( -0.120 1.007 0.000) 1.014 12.864 ( 1.963 -0.571 0.000) 2.044 13.053 ( 2.694 -1.017 0.000) 2.879 13.269 ( 6.369 3.647 0.000) 7.339 13.343 ( 3.044 4.296 0.000) 5.265 14.330 ( 0.056 -1.065 0.000) 1.066 14.355 ( -0.228 -0.752 0.000) 0.785 14.403 ( -3.928 -2.007 0.000) 4.411 15.066 ( -4.724 -10.683 0.000) 11.681 15.894 ( 4.556 5.751 0.000) 7.337 16.036 ( 3.749 2.981 0.000) 4.790 17.491 ( -1.782 -2.444 0.000) 3.025 17.500 ( -1.621 -2.566 0.000) 3.035 19.394 ( -3.608 6.605 0.000) 7.526 19.423 ( -2.861 5.410 0.000) 6.120 20.153 ( 4.776 -4.937 0.000) 6.869 20.155 ( 6.971 -5.612 0.000) 8.949 20.351 ( 2.737 2.843 0.000) 3.946 20.434 ( 3.554 2.279 0.000) 4.222 20.941 ( -6.999 4.413 0.000) 8.274 21.385 ( 3.871 -0.357 0.000) 3.887 21.566 ( -6.488 3.587 0.000) 7.413 22.034 ( 2.621 -2.370 0.000) 3.534 22.539 ( -0.564 -1.387 0.000) 1.498 22.756 ( 0.138 -2.023 0.000) 2.028 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 8.296 14.369 0.000) 16.592 1.930 ( 9.945 17.226 0.000) 19.890 2.128 ( -0.067 -0.116 0.000) 0.134 2.195 ( 2.525 4.374 0.000) 5.051 2.211 ( 0.605 1.047 0.000) 1.209 2.325 ( 0.845 1.463 0.000) 1.690 2.340 ( 0.993 1.720 0.000) 1.986 2.376 ( 2.106 3.648 0.000) 4.213 2.385 ( 1.482 2.567 0.000) 2.964 2.579 ( 5.545 9.604 0.000) 11.090 2.769 ( -4.180 -7.241 0.000) 8.361 2.880 ( -0.722 -1.251 0.000) 1.444 2.898 ( -0.691 -1.197 0.000) 1.382 2.971 ( -0.982 -1.701 0.000) 1.964 3.041 ( 5.190 8.990 0.000) 10.381 3.058 ( -1.126 -1.950 0.000) 2.252 3.085 ( 2.736 4.739 0.000) 5.472 3.215 ( 11.920 20.647 0.000) 23.841 3.401 ( 7.273 12.596 0.000) 14.545 3.491 ( 6.313 10.935 0.000) 12.627 3.518 ( 4.668 8.085 0.000) 9.335 3.666 ( -2.605 -4.513 0.000) 5.211 3.844 ( 8.361 14.482 0.000) 16.722 3.871 ( 6.356 11.008 0.000) 12.711 4.095 ( 8.589 14.877 0.000) 17.178 4.128 ( 7.799 13.509 0.000) 15.599 4.334 ( 2.766 4.791 0.000) 5.532 4.378 ( 0.489 0.847 0.000) 0.978 4.539 ( 6.665 11.544 0.000) 13.330 4.768 ( -1.089 -1.886 0.000) 2.178 5.184 ( 11.874 20.566 0.000) 23.747 5.415 ( 8.085 14.004 0.000) 16.170 5.711 ( 7.627 13.210 0.000) 15.254 5.740 ( -3.932 -6.810 0.000) 7.864 5.752 ( 0.705 1.221 0.000) 1.410 5.793 ( 2.315 4.009 0.000) 4.629 6.641 ( 7.957 13.782 0.000) 15.914 6.669 ( 7.696 13.331 0.000) 15.393 6.844 ( 2.433 4.215 0.000) 4.867 7.092 ( 1.451 2.514 0.000) 2.902 7.201 ( 3.734 6.467 0.000) 7.468 7.354 ( 6.799 11.776 0.000) 13.598 7.544 ( -2.298 -3.981 0.000) 4.597 7.616 ( 4.111 7.120 0.000) 8.221 7.641 ( -1.031 -1.786 0.000) 2.062 8.059 ( -1.321 -2.288 0.000) 2.642 8.109 ( -0.569 -0.985 0.000) 1.137 8.157 ( -1.772 -3.069 0.000) 3.543 8.392 ( -4.360 -7.552 0.000) 8.720 8.493 ( -4.464 -7.731 0.000) 8.927 8.778 ( 1.235 2.139 0.000) 2.470 8.946 ( -2.686 -4.653 0.000) 5.372 9.010 ( -2.256 -3.908 0.000) 4.512 9.338 ( 2.211 3.830 0.000) 4.422 9.406 ( -4.455 -7.716 0.000) 8.910 9.446 ( 1.488 2.576 0.000) 2.975 9.701 ( -3.789 -6.562 0.000) 7.578 9.707 ( -4.479 -7.758 0.000) 8.958 9.944 ( 4.470 7.742 0.000) 8.939 10.593 ( 3.241 5.614 0.000) 6.482 10.701 ( -1.953 -3.383 0.000) 3.907 11.151 ( -1.015 -1.758 0.000) 2.030 11.597 ( 4.352 7.538 0.000) 8.704 11.770 ( 3.778 6.543 0.000) 7.556 12.482 ( 1.420 2.460 0.000) 2.840 12.529 ( 2.087 3.614 0.000) 4.174 12.786 ( 1.577 2.731 0.000) 3.154 12.941 ( 2.251 3.899 0.000) 4.503 13.001 ( 5.675 9.829 0.000) 11.350 13.118 ( 7.439 12.885 0.000) 14.879 14.352 ( -1.010 -1.749 0.000) 2.019 14.371 ( -0.613 -1.061 0.000) 1.225 14.593 ( -5.408 -9.367 0.000) 10.816 15.435 ( -12.786 -22.146 0.000) 25.572 15.603 ( 9.252 16.025 0.000) 18.505 15.825 ( 6.109 10.581 0.000) 12.218 17.598 ( -3.069 -5.315 0.000) 6.137 17.600 ( -3.045 -5.274 0.000) 6.090 19.479 ( 2.737 4.741 0.000) 5.475 19.482 ( 2.392 4.144 0.000) 4.785 19.874 ( 3.201 5.544 0.000) 6.401 19.914 ( 2.296 3.977 0.000) 4.592 20.290 ( 1.640 2.840 0.000) 3.279 20.327 ( 2.854 4.944 0.000) 5.708 21.118 ( 5.058 8.761 0.000) 10.117 21.205 ( -1.943 -3.365 0.000) 3.886 21.862 ( 0.814 1.409 0.000) 1.627 21.878 ( -3.734 -6.468 0.000) 7.468 22.583 ( -1.541 -2.669 0.000) 3.082 22.781 ( -1.353 -2.344 0.000) 2.706 ======================= Grid point 24 (12/28) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 1.847 ( 5.806 8.644 0.000) 10.412 2.111 ( -1.189 -1.232 0.000) 1.712 2.177 ( 3.700 4.596 0.000) 5.900 2.224 ( 0.147 -0.204 0.000) 0.252 2.261 ( 1.339 4.524 0.000) 4.718 2.289 ( 1.325 0.357 0.000) 1.372 2.363 ( 0.128 1.517 0.000) 1.523 2.460 ( 0.847 6.250 0.000) 6.307 2.480 ( 2.939 1.916 0.000) 3.508 2.627 ( -4.252 -6.521 0.000) 7.785 2.688 ( -0.488 5.532 0.000) 5.553 2.848 ( -4.870 4.648 0.000) 6.732 2.857 ( -0.746 -3.335 0.000) 3.418 2.940 ( -2.171 2.094 0.000) 3.016 3.028 ( -1.671 0.841 0.000) 1.870 3.119 ( -0.271 1.668 0.000) 1.690 3.246 ( 8.458 3.528 0.000) 9.164 3.492 ( 3.070 8.861 0.000) 9.377 3.558 ( -5.663 2.654 0.000) 6.254 3.571 ( -6.755 12.584 0.000) 14.283 3.662 ( 13.029 4.340 0.000) 13.733 3.842 ( 11.728 12.027 0.000) 16.799 3.957 ( -5.165 10.836 0.000) 12.004 4.113 ( 4.641 9.928 0.000) 10.960 4.266 ( -1.426 1.805 0.000) 2.301 4.310 ( 5.293 3.293 0.000) 6.234 4.448 ( 6.001 5.243 0.000) 7.969 4.525 ( 9.272 6.846 0.000) 11.526 4.720 ( -1.924 -2.391 0.000) 3.069 4.777 ( 11.488 2.367 0.000) 11.729 5.480 ( 4.849 9.367 0.000) 10.547 5.628 ( -2.218 -4.364 0.000) 4.896 5.657 ( 7.965 6.008 0.000) 9.977 5.740 ( -0.368 -2.805 0.000) 2.829 5.834 ( -0.958 2.782 0.000) 2.942 5.925 ( 5.628 4.126 0.000) 6.978 6.830 ( -1.275 11.853 0.000) 11.921 6.861 ( 0.842 9.084 0.000) 9.123 7.000 ( 10.586 3.381 0.000) 11.113 7.188 ( 8.936 0.110 0.000) 8.937 7.268 ( -1.503 1.403 0.000) 2.057 7.485 ( -3.426 -6.044 0.000) 6.948 7.515 ( 0.211 1.446 0.000) 1.461 7.558 ( 4.269 8.152 0.000) 9.202 7.810 ( 2.038 2.629 0.000) 3.326 8.002 ( -3.412 0.044 0.000) 3.412 8.040 ( -4.024 0.067 0.000) 4.025 8.146 ( 3.716 -4.082 0.000) 5.521 8.307 ( -1.572 -0.244 0.000) 1.591 8.456 ( 2.441 7.467 0.000) 7.856 8.717 ( -15.697 1.974 0.000) 15.820 8.805 ( -6.115 7.897 0.000) 9.988 9.051 ( 10.018 -12.287 0.000) 15.853 9.251 ( -4.961 -2.652 0.000) 5.625 9.403 ( 3.635 -4.991 0.000) 6.175 9.490 ( 0.916 1.777 0.000) 1.999 9.535 ( -5.101 -5.066 0.000) 7.189 9.611 ( 0.770 -7.834 0.000) 7.872 10.073 ( 0.613 8.954 0.000) 8.974 10.625 ( -0.119 -7.156 0.000) 7.157 10.713 ( 3.850 4.376 0.000) 5.828 11.119 ( 1.472 -5.529 0.000) 5.722 11.746 ( 2.071 9.960 0.000) 10.173 11.862 ( -1.237 7.340 0.000) 7.443 12.518 ( -1.009 4.737 0.000) 4.843 12.592 ( 1.353 1.739 0.000) 2.203 12.825 ( 1.527 -0.084 0.000) 1.529 12.995 ( 2.189 -0.465 0.000) 2.237 13.198 ( 6.892 6.927 0.000) 9.772 13.334 ( 4.632 7.371 0.000) 8.706 14.320 ( -0.568 -1.646 0.000) 1.742 14.351 ( -0.419 -1.051 0.000) 1.132 14.447 ( -3.514 -3.073 0.000) 4.668 15.042 ( -9.089 -17.462 0.000) 19.686 15.874 ( 6.515 9.964 0.000) 11.905 16.003 ( 4.542 5.694 0.000) 7.284 17.498 ( -2.620 -4.014 0.000) 4.793 17.501 ( -2.414 -4.174 0.000) 4.821 19.546 ( -1.983 7.784 0.000) 8.033 19.546 ( -2.867 9.067 0.000) 9.509 19.971 ( 6.578 -3.538 0.000) 7.469 19.990 ( 6.276 -4.198 0.000) 7.550 20.342 ( 1.377 2.124 0.000) 2.531 20.409 ( 2.135 2.568 0.000) 3.340 21.111 ( -6.564 4.581 0.000) 8.005 21.288 ( 6.712 -0.194 0.000) 6.715 21.737 ( -7.994 3.401 0.000) 8.687 21.932 ( 5.426 -3.375 0.000) 6.390 22.535 ( -1.093 -2.147 0.000) 2.410 22.735 ( -0.790 -2.806 0.000) 2.915 ======================= Grid point 25 (13/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -1.725 2.987 0.000) 3.450 2.081 ( 0.431 -0.746 0.000) 0.861 2.220 ( -0.219 0.380 0.000) 0.439 2.222 ( 0.339 -0.587 0.000) 0.678 2.241 ( 0.166 -0.288 0.000) 0.332 2.372 ( -0.823 1.425 0.000) 1.645 2.409 ( -1.440 2.495 0.000) 2.881 2.485 ( 1.746 -3.025 0.000) 3.493 2.505 ( -2.992 5.183 0.000) 5.985 2.544 ( 1.478 -2.559 0.000) 2.955 2.704 ( -2.544 4.407 0.000) 5.088 2.825 ( -5.114 8.858 0.000) 10.229 2.831 ( 1.527 -2.645 0.000) 3.054 2.934 ( -2.635 4.564 0.000) 5.270 3.018 ( -1.526 2.643 0.000) 3.052 3.120 ( 1.007 -1.744 0.000) 2.013 3.375 ( 0.784 -1.357 0.000) 1.567 3.467 ( 0.441 -0.764 0.000) 0.882 3.554 ( -2.028 3.513 0.000) 4.057 3.596 ( -11.484 19.891 0.000) 22.968 3.854 ( 4.228 -7.323 0.000) 8.456 3.912 ( -4.009 6.943 0.000) 8.017 4.027 ( -7.916 13.711 0.000) 15.832 4.218 ( -6.290 10.895 0.000) 12.580 4.240 ( -2.962 5.130 0.000) 5.923 4.359 ( 4.523 -7.835 0.000) 9.047 4.554 ( -2.038 3.530 0.000) 4.076 4.641 ( 0.537 -0.930 0.000) 1.074 4.689 ( 2.191 -3.796 0.000) 4.383 4.902 ( 4.053 -7.019 0.000) 8.105 5.569 ( -1.810 3.135 0.000) 3.620 5.577 ( 1.566 -2.713 0.000) 3.133 5.716 ( 1.868 -3.235 0.000) 3.736 5.782 ( 2.223 -3.851 0.000) 4.447 5.812 ( -2.208 3.824 0.000) 4.415 5.991 ( 1.020 -1.767 0.000) 2.041 6.877 ( -4.996 8.653 0.000) 9.991 6.903 ( -3.844 6.658 0.000) 7.688 7.175 ( 2.114 -3.662 0.000) 4.228 7.196 ( -1.207 2.090 0.000) 2.413 7.340 ( 1.529 -2.649 0.000) 3.058 7.374 ( 3.789 -6.563 0.000) 7.578 7.533 ( -1.881 3.258 0.000) 3.762 7.644 ( -2.413 4.180 0.000) 4.827 7.808 ( 1.379 -2.389 0.000) 2.759 7.968 ( -1.819 3.151 0.000) 3.639 8.005 ( -0.147 0.254 0.000) 0.293 8.177 ( 2.241 -3.882 0.000) 4.482 8.309 ( -3.007 5.208 0.000) 6.014 8.553 ( -3.360 5.820 0.000) 6.720 8.661 ( -7.717 13.367 0.000) 15.435 8.668 ( -5.760 9.977 0.000) 11.520 9.077 ( 7.888 -13.663 0.000) 15.776 9.206 ( 0.639 -1.107 0.000) 1.278 9.386 ( 2.082 -3.606 0.000) 4.164 9.470 ( 3.446 -5.969 0.000) 6.893 9.507 ( -0.437 0.758 0.000) 0.875 9.583 ( 3.634 -6.294 0.000) 7.268 10.126 ( -5.037 8.725 0.000) 10.075 10.583 ( 4.569 -7.914 0.000) 9.138 10.774 ( -1.303 2.257 0.000) 2.606 11.101 ( 4.190 -7.257 0.000) 8.380 11.829 ( -4.615 7.993 0.000) 9.230 11.876 ( -4.139 7.169 0.000) 8.278 12.535 ( -2.581 4.470 0.000) 5.161 12.610 ( -0.635 1.100 0.000) 1.271 12.838 ( 0.988 -1.711 0.000) 1.975 13.011 ( 1.552 -2.688 0.000) 3.104 13.316 ( -0.716 1.240 0.000) 1.432 13.398 ( -0.726 1.257 0.000) 1.451 14.306 ( 0.658 -1.140 0.000) 1.317 14.342 ( 0.343 -0.595 0.000) 0.687 14.414 ( -1.777 3.078 0.000) 3.554 14.854 ( 5.840 -10.116 0.000) 11.681 15.987 ( -2.056 3.561 0.000) 4.112 16.072 ( -0.414 0.718 0.000) 0.829 17.452 ( 0.841 -1.456 0.000) 1.682 17.456 ( 0.970 -1.681 0.000) 1.941 19.565 ( -5.783 10.017 0.000) 11.567 19.567 ( -4.970 8.609 0.000) 9.941 20.012 ( 4.926 -8.532 0.000) 9.852 20.026 ( 4.496 -7.788 0.000) 8.992 20.367 ( 0.138 -0.238 0.000) 0.275 20.442 ( 0.414 -0.716 0.000) 0.827 21.074 ( -4.542 7.867 0.000) 9.084 21.347 ( 2.038 -3.531 0.000) 4.077 21.683 ( -4.276 7.405 0.000) 8.551 21.965 ( 2.609 -4.519 0.000) 5.218 22.513 ( 0.603 -1.044 0.000) 1.206 22.712 ( 1.211 -2.098 0.000) 2.423 ======================= Grid point 35 (14/28) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-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| 1.983 ( 2.922 5.060 0.000) 5.843 2.073 ( -1.490 -2.580 0.000) 2.980 2.216 ( -0.173 -0.300 0.000) 0.346 2.219 ( 0.697 1.207 0.000) 1.394 2.244 ( -0.776 -1.345 0.000) 1.553 2.389 ( 0.485 0.841 0.000) 0.971 2.404 ( 3.170 5.490 0.000) 6.339 2.477 ( -0.666 -1.153 0.000) 1.332 2.514 ( -2.696 -4.669 0.000) 5.392 2.561 ( 1.969 3.410 0.000) 3.938 2.762 ( 1.082 1.874 0.000) 2.164 2.790 ( -1.445 -2.503 0.000) 2.890 2.938 ( 1.814 3.142 0.000) 3.629 2.974 ( 0.542 0.939 0.000) 1.084 3.045 ( 0.378 0.654 0.000) 0.755 3.093 ( -1.162 -2.013 0.000) 2.324 3.351 ( 3.232 5.598 0.000) 6.463 3.467 ( -2.713 -4.699 0.000) 5.425 3.637 ( 2.453 4.248 0.000) 4.905 3.711 ( 1.045 1.810 0.000) 2.089 3.911 ( 5.654 9.793 0.000) 11.308 3.974 ( -2.141 -3.708 0.000) 4.281 4.087 ( 7.911 13.702 0.000) 15.822 4.301 ( -3.159 -5.471 0.000) 6.317 4.338 ( 6.151 10.653 0.000) 12.302 4.404 ( 3.352 5.806 0.000) 6.704 4.534 ( 2.453 4.249 0.000) 4.906 4.605 ( 0.617 1.069 0.000) 1.235 4.645 ( -3.110 -5.387 0.000) 6.220 4.789 ( -0.211 -0.366 0.000) 0.423 5.544 ( -0.786 -1.362 0.000) 1.572 5.607 ( 1.249 2.163 0.000) 2.498 5.674 ( -1.804 -3.124 0.000) 3.607 5.729 ( 0.356 0.616 0.000) 0.712 5.870 ( 1.631 2.825 0.000) 3.262 5.952 ( -0.754 -1.307 0.000) 1.509 7.022 ( 3.309 5.732 0.000) 6.618 7.030 ( 2.774 4.805 0.000) 5.549 7.060 ( 3.425 5.933 0.000) 6.851 7.218 ( -3.454 -5.982 0.000) 6.907 7.218 ( 2.203 3.815 0.000) 4.405 7.349 ( -4.352 -7.538 0.000) 8.704 7.594 ( 2.632 4.560 0.000) 5.265 7.691 ( 2.661 4.609 0.000) 5.322 7.780 ( -1.793 -3.105 0.000) 3.585 8.004 ( 0.079 0.136 0.000) 0.157 8.044 ( -1.153 -1.997 0.000) 2.306 8.068 ( -0.810 -1.403 0.000) 1.621 8.399 ( 5.313 9.202 0.000) 10.626 8.662 ( -5.405 -9.362 0.000) 10.810 8.728 ( 9.447 16.362 0.000) 18.893 8.874 ( -1.706 -2.955 0.000) 3.412 8.928 ( 0.677 1.172 0.000) 1.353 9.203 ( -1.276 -2.211 0.000) 2.553 9.240 ( -4.892 -8.473 0.000) 9.784 9.464 ( -1.902 -3.294 0.000) 3.804 9.481 ( -1.568 -2.716 0.000) 3.136 9.515 ( 0.401 0.694 0.000) 0.802 10.248 ( 4.727 8.187 0.000) 9.453 10.468 ( -4.563 -7.903 0.000) 9.126 10.828 ( 3.610 6.253 0.000) 7.220 10.999 ( -3.520 -6.096 0.000) 7.039 11.912 ( 3.363 5.826 0.000) 6.727 11.959 ( 1.081 1.872 0.000) 2.161 12.585 ( 1.057 1.831 0.000) 2.114 12.622 ( 0.529 0.917 0.000) 1.059 12.817 ( -0.270 -0.468 0.000) 0.540 12.977 ( -0.478 -0.828 0.000) 0.957 13.326 ( 3.206 5.554 0.000) 6.413 13.407 ( -0.127 -0.220 0.000) 0.254 14.294 ( -0.460 -0.797 0.000) 0.920 14.335 ( -0.279 -0.483 0.000) 0.558 14.472 ( 3.195 5.534 0.000) 6.390 14.727 ( -7.670 -13.284 0.000) 15.339 16.026 ( 2.858 4.950 0.000) 5.716 16.074 ( 0.673 1.165 0.000) 1.346 17.437 ( -1.023 -1.772 0.000) 2.046 17.438 ( -1.045 -1.810 0.000) 2.090 19.699 ( 3.971 6.877 0.000) 7.941 19.717 ( 4.170 7.223 0.000) 8.341 19.881 ( -2.925 -5.066 0.000) 5.850 19.899 ( -2.752 -4.767 0.000) 5.505 20.363 ( 0.165 0.286 0.000) 0.330 20.432 ( 0.121 0.209 0.000) 0.241 21.192 ( 1.745 3.023 0.000) 3.491 21.275 ( -0.590 -1.022 0.000) 1.180 21.800 ( 1.348 2.336 0.000) 2.697 21.881 ( -0.945 -1.636 0.000) 1.889 22.502 ( -0.550 -0.952 0.000) 1.099 22.688 ( -0.849 -1.471 0.000) 1.698 ======================= Grid point 109 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 0.000 28.288) 28.288 0.564 ( 0.000 0.000 28.288) 28.288 1.201 ( 0.000 -0.000 -24.873) 24.873 1.201 ( 0.000 0.000 -24.873) 24.873 1.332 ( 0.000 -0.000 54.519) 54.519 1.557 ( -0.000 0.000 13.690) 13.690 1.557 ( 0.000 0.000 13.690) 13.690 1.768 ( -0.000 0.000 -2.445) 2.445 1.768 ( 0.000 0.000 -2.445) 2.445 2.133 ( -0.000 -0.000 27.311) 27.311 2.388 ( 0.000 0.000 -24.749) 24.749 2.463 ( -0.000 0.000 -6.341) 6.341 2.570 ( -0.000 0.000 -5.103) 5.103 2.814 ( 0.000 -0.000 3.967) 3.967 2.882 ( 0.000 0.000 -35.034) 35.034 2.912 ( 0.000 -0.000 -3.623) 3.623 3.060 ( -0.000 0.000 0.375) 0.375 3.060 ( 0.000 0.000 0.375) 0.375 3.134 ( 0.000 -0.000 -5.167) 5.167 3.134 ( -0.000 -0.000 -5.167) 5.167 3.174 ( 0.000 0.000 3.490) 3.490 3.174 ( -0.000 0.000 3.490) 3.490 3.266 ( 0.000 0.000 -5.427) 5.427 3.266 ( -0.000 -0.000 -5.427) 5.427 3.615 ( 0.000 -0.000 2.723) 2.723 3.615 ( 0.000 0.000 2.723) 2.723 3.629 ( 0.000 0.000 0.596) 0.596 3.629 ( 0.000 -0.000 0.596) 0.596 4.019 ( -0.000 -0.000 3.491) 3.491 4.132 ( 0.000 0.000 -6.065) 6.065 4.468 ( 0.000 0.000 26.999) 26.999 4.990 ( 0.000 0.000 -17.161) 17.161 5.070 ( 0.000 0.000 13.050) 13.050 5.070 ( 0.000 0.000 13.050) 13.050 5.415 ( 0.000 -0.000 -15.255) 15.255 5.415 ( 0.000 -0.000 -15.255) 15.255 6.370 ( 0.000 0.000 12.720) 12.720 6.370 ( 0.000 0.000 12.720) 12.720 6.621 ( 0.000 0.000 -8.035) 8.035 6.621 ( -0.000 0.000 -8.035) 8.035 6.660 ( -0.000 0.000 5.443) 5.443 6.780 ( 0.000 0.000 -4.209) 4.209 7.177 ( 0.000 0.000 27.680) 27.680 7.877 ( 0.000 0.000 -29.481) 29.481 7.934 ( 0.000 -0.000 5.794) 5.794 7.934 ( 0.000 0.000 5.794) 5.794 8.084 ( -0.000 0.000 -5.959) 5.959 8.084 ( -0.000 0.000 -5.959) 5.959 8.980 ( -0.000 0.000 1.266) 1.266 8.980 ( 0.000 0.000 1.266) 1.266 9.102 ( 0.000 0.000 -8.118) 8.118 9.102 ( 0.000 -0.000 -8.118) 8.118 9.253 ( -0.000 0.000 6.912) 6.912 9.253 ( 0.000 0.000 6.912) 6.912 9.350 ( -0.000 0.000 -0.881) 0.881 9.350 ( -0.000 0.000 -0.881) 0.881 9.616 ( -0.000 0.000 19.436) 19.436 10.048 ( 0.000 0.000 -17.066) 17.066 10.845 ( 0.000 0.000 13.616) 13.616 11.151 ( 0.000 0.000 -12.113) 12.113 11.217 ( 0.000 0.000 4.339) 4.339 11.217 ( 0.000 0.000 4.339) 4.339 11.322 ( -0.000 0.000 -3.934) 3.934 11.322 ( -0.000 -0.000 -3.934) 3.934 11.999 ( 0.000 -0.000 7.795) 7.795 12.156 ( -0.000 -0.000 -5.111) 5.111 12.371 ( 0.000 0.000 2.261) 2.261 12.371 ( 0.000 0.000 2.261) 2.261 12.429 ( 0.000 0.000 -2.273) 2.273 12.429 ( 0.000 0.000 -2.273) 2.273 14.415 ( -0.000 -0.000 0.477) 0.477 14.415 ( 0.000 0.000 0.477) 0.477 14.427 ( 0.000 0.000 -0.472) 0.472 14.427 ( 0.000 -0.000 -0.472) 0.472 17.026 ( 0.000 0.000 1.044) 1.044 17.053 ( -0.000 0.000 -1.068) 1.068 17.835 ( 0.000 0.000 0.378) 0.378 17.845 ( -0.000 0.000 -0.365) 0.365 19.310 ( 0.000 -0.000 0.924) 0.924 19.310 ( 0.000 0.000 0.924) 0.924 19.334 ( -0.000 0.000 -0.920) 0.920 19.334 ( 0.000 0.000 -0.920) 0.920 20.175 ( 0.000 0.000 0.611) 0.611 20.175 ( 0.000 0.000 0.611) 0.611 20.190 ( 0.000 0.000 -0.596) 0.596 20.190 ( -0.000 0.000 -0.596) 0.596 22.363 ( 0.000 0.000 2.549) 2.549 22.438 ( 0.000 -0.000 -3.544) 3.544 22.767 ( 0.000 0.000 3.252) 3.252 22.835 ( 0.000 -0.000 -2.257) 2.257 ======================= Grid point 110 (16/28) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 19.306 11.146 18.275) 28.826 1.028 ( 22.076 12.746 20.482) 32.700 1.319 ( 9.452 5.457 -20.012) 22.795 1.482 ( 19.662 11.352 -17.767) 28.829 1.559 ( 24.518 14.155 37.923) 47.325 1.668 ( 10.284 5.938 8.755) 14.754 1.834 ( 5.916 3.416 -2.387) 7.236 1.916 ( 24.078 13.902 9.526) 29.390 2.016 ( 17.562 10.139 0.243) 20.280 2.355 ( -4.535 -2.618 1.617) 5.480 2.457 ( -5.956 -3.439 -4.648) 8.300 2.462 ( 24.596 14.201 23.271) 36.718 2.487 ( 6.737 3.889 -28.723) 29.758 2.755 ( -2.969 -1.714 3.988) 5.259 2.863 ( -1.425 -0.822 -4.323) 4.625 3.032 ( 6.943 4.009 -18.991) 20.614 3.049 ( -0.774 -0.447 -1.043) 1.374 3.124 ( -1.584 -0.915 -4.344) 4.714 3.131 ( 0.684 0.395 0.055) 0.792 3.138 ( -2.780 -1.605 0.311) 3.225 3.171 ( 1.335 0.771 2.938) 3.318 3.226 ( 6.844 3.951 5.524) 9.642 3.333 ( -5.731 -3.309 13.659) 15.178 3.342 ( 10.486 6.054 -15.032) 19.302 3.402 ( 10.632 6.138 -8.228) 14.778 3.614 ( -0.510 -0.295 -9.393) 9.412 3.650 ( 3.177 1.834 3.083) 4.792 3.670 ( 3.459 1.997 0.386) 4.012 4.278 ( 11.084 6.399 5.283) 13.846 4.491 ( 17.862 10.313 -15.145) 25.589 4.537 ( 5.079 2.932 25.019) 25.697 5.053 ( 4.408 2.545 -18.448) 19.138 5.105 ( 3.045 1.758 14.394) 14.817 5.155 ( 7.911 4.568 13.344) 16.172 5.485 ( 6.770 3.909 -12.907) 15.090 5.486 ( 5.624 3.247 -17.825) 18.971 6.361 ( -0.484 -0.280 12.035) 12.048 6.407 ( 2.532 1.462 13.168) 13.488 6.615 ( -0.243 -0.140 -8.636) 8.640 6.662 ( 3.303 1.907 -8.341) 9.171 6.758 ( 8.094 4.673 5.635) 10.913 6.875 ( 7.768 4.485 -3.718) 9.710 7.204 ( 2.238 1.292 23.943) 24.082 7.802 ( -5.399 -3.117 -24.605) 25.382 7.901 ( -2.793 -1.613 6.086) 6.888 8.000 ( 5.413 3.125 7.378) 9.670 8.063 ( -1.865 -1.077 -6.613) 6.955 8.200 ( 7.832 4.522 -8.613) 12.489 8.804 ( -9.734 -5.620 5.770) 12.634 8.919 ( -4.852 -2.801 2.296) 6.055 8.964 ( -9.671 -5.584 -7.202) 13.288 9.023 ( -5.499 -3.175 -4.429) 7.742 9.285 ( 0.013 0.008 5.868) 5.868 9.311 ( 3.473 2.005 3.122) 5.082 9.383 ( 2.552 1.474 -1.360) 3.246 9.384 ( 2.021 1.167 -0.374) 2.363 9.670 ( 4.044 2.335 14.482) 15.216 10.022 ( -2.949 -1.703 -14.646) 15.036 10.634 ( -29.559 -17.066 17.369) 38.297 10.810 ( -19.699 -11.373 0.474) 22.752 10.899 ( -1.504 -0.868 11.251) 11.384 11.208 ( 3.808 2.199 -12.577) 13.323 11.229 ( 1.032 0.596 4.370) 4.530 11.336 ( 1.175 0.678 -4.035) 4.257 12.374 ( 0.334 0.193 2.836) 2.863 12.404 ( 14.221 8.211 -2.362) 16.590 12.410 ( 14.589 8.423 -2.420) 17.019 12.440 ( 6.618 3.821 1.940) 7.885 12.445 ( 1.286 0.743 -2.763) 3.137 12.505 ( 6.499 3.752 -2.606) 7.945 14.408 ( -0.541 -0.312 0.585) 0.856 14.423 ( -0.357 -0.206 -0.581) 0.712 14.596 ( 14.395 8.311 1.242) 16.668 14.663 ( 15.658 9.040 -6.086) 19.077 16.323 ( -36.360 -20.993 31.607) 52.553 16.725 ( -24.465 -14.125 -8.259) 29.432 17.813 ( -1.796 -1.037 0.214) 2.084 17.821 ( -2.008 -1.159 -0.362) 2.347 19.313 ( 0.214 0.123 0.910) 0.943 19.336 ( 0.186 0.107 -0.907) 0.932 19.417 ( 8.692 5.018 0.323) 10.042 19.424 ( 7.571 4.371 -0.060) 8.742 20.180 ( 0.445 0.257 0.610) 0.797 20.195 ( 0.442 0.255 -0.595) 0.783 20.424 ( 16.809 9.705 5.118) 20.073 20.695 ( 25.387 14.657 -22.052) 36.682 22.178 ( -11.656 -6.730 9.498) 16.473 22.331 ( -8.454 -4.881 -4.931) 10.937 22.754 ( -1.133 -0.654 3.358) 3.603 22.825 ( -0.742 -0.429 -2.484) 2.628 ======================= Grid point 111 (17/28) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 20.740 11.974 10.143) 26.008 1.388 ( 12.908 7.453 23.764) 28.052 1.588 ( 13.360 7.713 -11.843) 19.448 1.859 ( 11.144 6.434 -16.244) 20.723 1.969 ( 13.796 7.965 2.602) 16.142 2.037 ( 11.565 6.677 -1.909) 13.490 2.202 ( 0.654 0.378 2.926) 3.022 2.256 ( 12.912 7.455 2.374) 15.097 2.335 ( 8.221 4.747 4.128) 10.352 2.392 ( 4.700 2.713 -0.238) 5.432 2.411 ( 16.503 9.528 6.552) 20.151 2.791 ( 17.750 10.248 -15.285) 25.568 2.795 ( 9.072 5.238 5.753) 11.952 2.921 ( 5.007 2.891 -4.357) 7.239 2.935 ( 5.298 3.059 6.969) 9.274 2.991 ( -3.218 -1.858 -0.053) 3.716 3.053 ( -1.812 -1.046 3.861) 4.391 3.077 ( 0.615 0.355 -1.310) 1.489 3.107 ( -1.832 -1.058 -1.877) 2.828 3.116 ( 3.938 2.274 -4.249) 6.224 3.229 ( -0.705 -0.407 12.583) 12.609 3.352 ( 17.157 9.906 9.038) 21.775 3.550 ( 15.475 8.934 3.264) 18.164 3.566 ( 1.525 0.881 -10.213) 10.364 3.664 ( 8.479 4.896 -6.169) 11.572 3.772 ( 18.517 10.691 -15.557) 26.442 3.779 ( 7.813 4.511 1.920) 9.224 3.878 ( 20.639 11.916 -12.392) 26.862 4.526 ( 8.554 4.939 11.028) 14.805 4.652 ( 4.643 2.681 19.183) 19.919 4.741 ( 6.529 3.769 -7.549) 10.669 5.136 ( 2.370 1.368 -21.080) 21.257 5.210 ( 6.796 3.924 15.761) 17.607 5.436 ( 16.157 9.328 15.050) 23.970 5.618 ( 4.691 2.709 -18.505) 19.282 5.741 ( 15.046 8.687 -7.408) 18.887 6.357 ( 0.232 0.134 10.038) 10.041 6.488 ( 5.353 3.091 14.552) 15.810 6.618 ( 0.535 0.309 -10.021) 10.040 6.761 ( 5.321 3.072 -9.508) 11.320 6.998 ( 12.289 7.095 5.937) 15.382 7.110 ( 12.308 7.106 -3.230) 14.574 7.261 ( 2.164 1.249 15.009) 15.216 7.653 ( -7.244 -4.182 -17.284) 19.202 7.811 ( -4.898 -2.828 6.808) 8.850 7.999 ( -3.706 -2.139 -8.111) 9.170 8.153 ( 7.319 4.226 9.998) 13.091 8.363 ( 5.358 3.093 -3.924) 7.326 8.666 ( -3.734 -2.156 -2.789) 5.136 8.738 ( -7.648 -4.416 -5.455) 10.380 8.782 ( -6.762 -3.904 3.739) 8.657 8.875 ( -7.345 -4.241 -2.582) 8.866 9.234 ( -4.193 -2.421 6.817) 8.362 9.381 ( 2.612 1.508 2.049) 3.647 9.403 ( -1.119 -0.646 -1.742) 2.169 9.448 ( 2.814 1.625 -2.538) 4.123 9.721 ( -2.976 -1.718 5.060) 6.116 9.860 ( -9.928 -5.732 -6.789) 13.324 10.210 ( -9.409 -5.432 12.595) 16.633 10.455 ( -4.350 -2.512 -7.572) 9.087 10.951 ( 2.356 1.360 14.910) 15.156 11.263 ( 1.872 1.081 4.472) 4.966 11.300 ( 3.776 2.180 -13.645) 14.325 11.374 ( 2.143 1.237 -4.324) 4.982 12.389 ( 0.951 0.549 3.729) 3.888 12.480 ( 1.608 0.928 -3.451) 3.919 12.630 ( 10.231 5.907 2.769) 12.134 12.652 ( 8.825 5.095 1.091) 10.249 12.686 ( 9.618 5.553 -2.125) 11.307 12.713 ( 11.299 6.524 -2.542) 13.293 14.392 ( -0.897 -0.518 0.710) 1.256 14.410 ( -0.832 -0.480 -0.708) 1.193 14.961 ( 8.716 5.032 1.405) 10.162 14.984 ( 16.568 9.566 -0.505) 19.138 15.742 ( -13.850 -7.996 20.029) 25.631 16.129 ( -25.182 -14.539 -11.581) 31.300 17.753 ( -3.559 -2.055 0.028) 4.110 17.755 ( -3.729 -2.153 -0.186) 4.310 19.320 ( 0.351 0.203 0.878) 0.967 19.342 ( 0.315 0.182 -0.879) 0.952 19.650 ( 12.213 7.051 1.490) 14.181 19.687 ( 13.848 7.995 -1.477) 16.058 20.193 ( 0.687 0.397 0.609) 1.000 20.209 ( 0.687 0.397 -0.592) 0.990 20.801 ( 14.381 8.303 8.056) 18.456 21.077 ( 9.330 5.386 -15.080) 18.533 21.950 ( -7.869 -4.543 8.000) 12.106 22.114 ( -9.172 -5.295 -5.962) 12.154 22.719 ( -1.839 -1.062 3.731) 4.293 22.803 ( -1.262 -0.728 -2.999) 3.334 ======================= Grid point 112 (18/28) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 10.769 6.217 15.871) 20.162 1.745 ( 17.476 10.090 5.564) 20.933 1.894 ( 12.729 7.349 -6.452) 16.052 2.022 ( 4.397 2.538 -13.126) 14.074 2.162 ( -1.247 -0.720 2.625) 2.994 2.240 ( 10.195 5.886 2.874) 12.118 2.258 ( -1.887 -1.089 -5.282) 5.714 2.310 ( 10.596 6.117 -3.482) 12.721 2.381 ( -0.845 -0.488 1.087) 1.461 2.398 ( -1.900 -1.097 -0.269) 2.210 2.859 ( -5.680 -3.279 1.547) 6.739 2.886 ( -3.356 -1.937 0.415) 3.897 2.890 ( -5.707 -3.295 -1.171) 6.693 2.910 ( -1.411 -0.815 -0.793) 1.812 3.009 ( 15.034 8.680 4.659) 17.974 3.076 ( 2.595 1.498 -0.477) 3.034 3.115 ( 2.147 1.240 2.334) 3.405 3.146 ( 3.668 2.118 6.293) 7.586 3.189 ( 12.779 7.378 1.041) 14.793 3.225 ( 4.500 2.598 -7.815) 9.384 3.393 ( 18.273 10.550 0.451) 21.105 3.541 ( 1.077 0.622 -10.194) 10.269 3.688 ( 7.974 4.604 8.118) 12.275 3.799 ( 4.832 2.790 -1.463) 5.768 4.038 ( 21.970 12.684 5.283) 25.913 4.130 ( 22.033 12.721 9.016) 26.992 4.257 ( 22.355 12.907 -12.057) 28.491 4.349 ( 15.236 8.797 -3.796) 17.998 4.639 ( 1.862 1.075 10.936) 11.145 4.785 ( 8.935 5.158 3.898) 11.028 4.806 ( -1.299 -0.750 -2.175) 2.642 5.165 ( 0.490 0.283 -22.460) 22.467 5.450 ( 13.730 7.927 9.051) 18.256 5.685 ( 1.846 1.066 -9.672) 9.904 5.836 ( 17.579 10.149 16.976) 26.462 6.096 ( 13.837 7.989 3.723) 16.406 6.383 ( 2.681 1.548 2.243) 3.823 6.649 ( 2.649 1.529 -13.047) 13.400 6.662 ( 9.135 5.274 10.904) 15.171 6.902 ( 6.967 4.023 -10.243) 13.025 7.280 ( -0.511 -0.295 4.419) 4.458 7.283 ( 11.705 6.758 6.621) 15.050 7.406 ( 12.974 7.491 -3.534) 15.393 7.493 ( -6.487 -3.745 -13.361) 15.317 7.693 ( -4.822 -2.784 7.463) 9.311 7.899 ( -4.841 -2.795 -9.245) 10.803 8.301 ( 5.009 2.892 12.675) 13.933 8.437 ( 1.985 1.146 5.552) 6.007 8.512 ( -7.145 -4.125 3.083) 8.807 8.620 ( -7.370 -4.255 3.956) 9.384 8.680 ( -2.967 -1.713 -7.540) 8.282 8.692 ( -8.574 -4.950 -1.099) 9.962 9.129 ( -3.123 -1.803 0.217) 3.612 9.330 ( -5.016 -2.896 -7.657) 9.600 9.430 ( 1.667 0.962 2.042) 2.806 9.501 ( 1.753 1.012 -3.231) 3.813 9.555 ( -7.238 -4.179 -2.497) 8.723 9.630 ( -9.526 -5.500 -6.140) 12.597 10.190 ( 4.374 2.525 17.593) 18.303 10.510 ( 5.712 3.298 -9.605) 11.652 10.993 ( 1.494 0.862 16.253) 16.344 11.310 ( 2.155 1.244 4.629) 5.256 11.372 ( 2.537 1.465 -14.539) 14.831 11.428 ( 2.464 1.422 -4.725) 5.515 12.415 ( 1.242 0.717 4.139) 4.380 12.513 ( 1.237 0.714 -3.641) 3.911 12.796 ( 5.513 3.183 2.634) 6.890 12.871 ( 6.571 3.794 -3.314) 8.280 12.924 ( 13.283 7.669 3.179) 15.664 12.989 ( 12.482 7.206 -1.777) 14.522 14.369 ( -0.993 -0.573 0.680) 1.333 14.387 ( -1.120 -0.647 -0.679) 1.461 14.909 ( -10.122 -5.844 15.648) 19.531 15.265 ( 0.835 0.482 -12.794) 12.831 15.708 ( -2.566 -1.482 0.792) 3.067 15.720 ( 5.406 3.121 -0.123) 6.243 17.653 ( -4.968 -2.868 0.042) 5.736 17.656 ( -4.876 -2.815 -0.142) 5.632 19.328 ( 0.358 0.207 0.844) 0.940 19.350 ( 0.333 0.192 -0.856) 0.939 19.953 ( 13.769 7.949 2.384) 16.077 20.017 ( 14.343 8.281 -2.664) 16.775 20.209 ( 0.646 0.373 0.615) 0.966 20.224 ( 0.652 0.377 -0.592) 0.958 21.027 ( 4.332 2.501 5.745) 7.618 21.185 ( 1.713 0.989 -6.951) 7.227 21.808 ( -4.840 -2.794 6.351) 8.460 21.969 ( -2.887 -1.667 -6.669) 7.456 22.673 ( -2.139 -1.235 4.234) 4.902 22.769 ( -1.595 -0.921 -3.510) 3.964 ======================= Grid point 113 (19/28) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 6.831 3.944 8.801) 11.818 2.079 ( 0.742 0.428 -7.164) 7.215 2.087 ( 12.042 6.952 2.057) 14.056 2.140 ( 8.241 4.758 -2.495) 9.838 2.160 ( 0.791 0.457 1.087) 1.420 2.227 ( -0.635 -0.367 -3.849) 3.919 2.349 ( -1.787 -1.032 0.781) 2.206 2.354 ( -1.346 -0.777 0.127) 1.560 2.437 ( 7.256 4.189 1.757) 8.560 2.487 ( 5.222 3.015 -2.489) 6.524 2.718 ( -6.545 -3.778 1.358) 7.678 2.749 ( -6.459 -3.729 -1.185) 7.552 2.803 ( -2.878 -1.661 -0.341) 3.340 2.840 ( -3.456 -1.995 -3.042) 5.018 3.049 ( -0.800 -0.462 5.853) 5.926 3.168 ( 2.157 1.246 4.079) 4.779 3.177 ( 0.203 0.117 3.732) 3.739 3.202 ( 3.653 2.109 -5.195) 6.691 3.317 ( 3.263 1.884 -9.056) 9.809 3.356 ( -0.062 -0.036 -9.303) 9.304 3.714 ( 11.505 6.642 8.940) 16.013 3.807 ( 3.358 1.939 6.306) 7.403 3.841 ( 17.641 10.185 -0.492) 20.376 3.890 ( 2.993 1.728 -1.626) 3.819 4.466 ( 14.045 8.109 7.205) 17.746 4.515 ( 2.267 1.309 13.587) 13.837 4.574 ( 14.293 8.252 8.790) 18.699 4.600 ( -4.052 -2.340 9.120) 10.251 4.711 ( 8.131 4.695 -8.445) 12.628 4.729 ( 2.457 1.419 -5.932) 6.575 5.050 ( 10.990 6.345 -13.590) 18.594 5.169 ( 0.017 0.010 -22.304) 22.304 5.724 ( 3.643 2.103 2.605) 4.948 5.759 ( 9.471 5.468 0.366) 10.942 6.166 ( 9.582 5.532 17.744) 20.911 6.290 ( 4.388 2.533 20.845) 21.452 6.495 ( 5.655 3.265 -9.425) 11.466 6.755 ( 6.008 3.469 -17.711) 19.021 6.836 ( 4.875 2.814 7.505) 9.381 7.063 ( 6.184 3.570 -11.406) 13.457 7.264 ( -0.338 -0.195 -2.142) 2.178 7.378 ( -2.813 -1.624 -11.272) 11.730 7.438 ( 0.179 0.104 6.909) 6.912 7.640 ( 4.899 2.828 -6.468) 8.593 7.681 ( 5.445 3.144 6.082) 8.747 7.818 ( 0.134 0.077 -5.811) 5.813 8.340 ( -3.808 -2.199 13.775) 14.459 8.378 ( -1.897 -1.095 12.481) 12.672 8.454 ( -6.771 -3.909 3.198) 8.447 8.488 ( 2.068 1.194 7.293) 7.674 8.499 ( -7.715 -4.454 0.332) 8.914 8.542 ( -7.015 -4.050 -1.216) 8.191 9.126 ( 1.646 0.950 -10.832) 10.997 9.219 ( -3.097 -1.788 -11.795) 12.325 9.437 ( -5.485 -3.167 -5.223) 8.209 9.458 ( 0.783 0.452 2.033) 2.225 9.471 ( -2.871 -1.657 -3.413) 4.757 9.528 ( 0.682 0.394 -3.305) 3.398 10.291 ( 3.534 2.040 18.823) 19.261 10.630 ( 3.861 2.229 -10.116) 11.055 11.027 ( 1.488 0.859 16.746) 16.834 11.354 ( 1.492 0.862 4.774) 5.076 11.417 ( 1.354 0.782 -14.830) 14.912 11.478 ( 1.697 0.980 -5.078) 5.443 12.441 ( 0.906 0.523 4.033) 4.167 12.534 ( 0.586 0.338 -3.380) 3.447 12.893 ( 2.983 1.723 3.299) 4.770 12.985 ( 3.399 1.962 -4.002) 5.605 13.205 ( 10.358 5.980 2.493) 12.217 13.249 ( 9.373 5.412 -0.708) 10.847 14.350 ( -0.655 -0.378 0.512) 0.913 14.363 ( -0.869 -0.502 -0.512) 1.127 14.663 ( -9.404 -5.429 14.780) 18.340 15.043 ( -11.759 -6.789 -15.651) 20.720 15.848 ( 8.922 5.151 4.643) 11.300 15.931 ( 8.165 4.714 -2.366) 9.720 17.543 ( -4.189 -2.418 0.136) 4.839 17.547 ( -4.119 -2.378 -0.203) 4.760 19.335 ( 0.225 0.130 0.823) 0.863 19.356 ( 0.215 0.124 -0.847) 0.883 20.221 ( 0.378 0.218 0.624) 0.762 20.236 ( 0.385 0.222 -0.596) 0.744 20.246 ( 11.112 6.416 2.305) 13.037 20.308 ( 10.329 5.963 -2.551) 12.196 21.004 ( -4.319 -2.494 6.132) 7.904 21.190 ( -1.482 -0.856 -9.433) 9.587 21.744 ( -0.734 -0.424 10.143) 10.178 21.957 ( 0.755 0.436 -7.607) 7.656 22.628 ( -1.613 -0.931 4.671) 5.029 22.735 ( -1.272 -0.734 -3.888) 4.156 ======================= Grid point 114 (20/28) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 0.000 0.000 5.426) 5.426 2.081 ( 0.000 0.000 -3.380) 3.380 2.171 ( 0.000 0.000 -0.106) 0.106 2.225 ( 0.000 0.000 -3.182) 3.182 2.238 ( -0.000 -0.000 -0.320) 0.320 2.245 ( 0.000 0.000 -0.545) 0.545 2.324 ( 0.000 0.000 1.157) 1.157 2.338 ( 0.000 0.000 -0.086) 0.086 2.570 ( -0.000 -0.000 0.772) 0.772 2.575 ( 0.000 0.000 1.149) 1.149 2.604 ( -0.000 -0.000 -0.506) 0.506 2.608 ( 0.000 0.000 -1.404) 1.404 2.771 ( 0.000 0.000 -1.048) 1.048 2.794 ( 0.000 0.000 -2.980) 2.980 3.037 ( 0.000 0.000 7.007) 7.007 3.175 ( 0.000 0.000 0.264) 0.264 3.196 ( 0.000 0.000 4.716) 4.716 3.252 ( 0.000 0.000 -6.452) 6.452 3.336 ( 0.000 0.000 -8.507) 8.507 3.357 ( 0.000 0.000 -9.308) 9.308 3.846 ( 0.000 0.000 5.966) 5.966 3.861 ( -0.000 -0.000 14.053) 14.053 3.926 ( 0.000 0.000 -1.736) 1.736 4.093 ( -0.000 -0.000 -3.319) 3.319 4.483 ( 0.000 0.000 10.494) 10.494 4.532 ( 0.000 0.000 16.334) 16.334 4.636 ( 0.000 0.000 8.056) 8.056 4.675 ( 0.000 0.000 -5.489) 5.489 4.742 ( 0.000 0.000 6.815) 6.815 4.902 ( 0.000 0.000 -12.055) 12.055 5.165 ( 0.000 0.000 -21.552) 21.552 5.189 ( 0.000 0.000 -15.636) 15.636 5.760 ( 0.000 0.000 7.445) 7.445 5.887 ( 0.000 0.000 -2.541) 2.541 6.256 ( -0.000 -0.000 17.738) 17.738 6.352 ( 0.000 0.000 20.856) 20.856 6.572 ( 0.000 0.000 -8.105) 8.105 6.839 ( 0.000 0.000 -17.332) 17.332 6.885 ( 0.000 0.000 6.379) 6.379 7.131 ( 0.000 0.000 -13.893) 13.893 7.265 ( 0.000 0.000 -2.097) 2.097 7.364 ( 0.000 0.000 -10.013) 10.013 7.417 ( 0.000 0.000 5.437) 5.437 7.652 ( 0.000 0.000 -12.021) 12.021 7.776 ( 0.000 0.000 7.770) 7.770 7.877 ( 0.000 0.000 -1.787) 1.787 8.268 ( 0.000 0.000 10.405) 10.405 8.360 ( 0.000 0.000 2.739) 2.739 8.365 ( 0.000 0.000 16.352) 16.352 8.394 ( 0.000 0.000 0.877) 0.877 8.439 ( 0.000 0.000 1.137) 1.137 8.523 ( 0.000 0.000 8.938) 8.938 9.154 ( 0.000 0.000 -14.232) 14.232 9.194 ( 0.000 0.000 -12.581) 12.581 9.355 ( 0.000 0.000 -2.785) 2.785 9.447 ( 0.000 0.000 -4.935) 4.935 9.466 ( 0.000 0.000 2.004) 2.004 9.535 ( 0.000 0.000 -3.241) 3.241 10.333 ( 0.000 0.000 19.299) 19.299 10.673 ( 0.000 0.000 -9.796) 9.796 11.047 ( 0.000 0.000 16.228) 16.228 11.372 ( 0.000 0.000 4.832) 4.832 11.433 ( 0.000 0.000 -14.758) 14.758 11.498 ( 0.000 0.000 -5.219) 5.219 12.452 ( 0.000 0.000 3.883) 3.883 12.540 ( 0.000 0.000 -3.175) 3.175 12.928 ( 0.000 0.000 3.440) 3.440 13.024 ( 0.000 0.000 -4.227) 4.227 13.338 ( 0.000 0.000 1.893) 1.893 13.365 ( 0.000 0.000 0.107) 0.107 14.342 ( 0.000 0.000 0.388) 0.388 14.352 ( 0.000 0.000 -0.388) 0.388 14.545 ( 0.000 0.000 13.493) 13.493 14.894 ( 0.000 0.000 -14.159) 14.159 15.961 ( 0.000 0.000 3.610) 3.610 16.031 ( 0.000 0.000 -2.147) 2.147 17.490 ( 0.000 0.000 0.173) 0.173 17.495 ( 0.000 0.000 -0.233) 0.233 19.338 ( 0.000 0.000 0.817) 0.817 19.359 ( 0.000 0.000 -0.846) 0.846 20.225 ( 0.000 0.000 0.629) 0.629 20.241 ( 0.000 0.000 -0.599) 0.599 20.394 ( 0.000 0.000 1.579) 1.579 20.437 ( 0.000 0.000 -1.874) 1.874 20.931 ( 0.000 0.000 7.385) 7.385 21.158 ( 0.000 0.000 -11.770) 11.770 21.744 ( 0.000 0.000 11.502) 11.502 21.970 ( 0.000 0.000 -7.702) 7.702 22.608 ( 0.000 0.000 4.851) 4.851 22.719 ( 0.000 0.000 -4.031) 4.031 ======================= Grid point 121 (21/28) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 13.012 22.538 12.052) 28.679 1.304 ( 7.885 13.656 24.406) 29.057 1.551 ( 8.806 15.252 -15.696) 23.590 1.758 ( 8.589 14.876 -12.830) 21.440 1.902 ( 8.453 14.641 0.851) 16.928 1.969 ( 6.656 11.529 0.024) 13.312 2.085 ( 18.229 31.574 16.351) 39.958 2.223 ( 2.640 4.573 2.873) 6.012 2.290 ( 9.462 16.388 4.947) 19.559 2.305 ( 1.384 2.397 2.249) 3.566 2.385 ( -1.182 -2.047 -5.703) 6.173 2.666 ( 8.510 14.740 -17.666) 24.531 2.750 ( 2.295 3.976 5.608) 7.247 2.872 ( 4.373 7.574 -0.469) 8.758 2.895 ( 10.043 17.395 9.003) 22.011 3.023 ( -1.230 -2.130 -0.104) 2.462 3.051 ( -2.542 -4.403 -0.360) 5.097 3.094 ( -1.122 -1.944 -0.477) 2.295 3.111 ( -1.103 -1.910 -1.024) 2.432 3.123 ( 1.667 2.888 -4.489) 5.591 3.248 ( -0.540 -0.935 9.022) 9.086 3.253 ( 6.054 10.486 8.672) 14.894 3.435 ( 7.887 13.661 4.748) 16.473 3.563 ( 0.476 0.825 -9.373) 9.421 3.605 ( 8.632 14.952 -13.762) 22.079 3.659 ( 7.832 13.566 -17.935) 23.812 3.751 ( 3.584 6.208 0.589) 7.192 3.762 ( 7.682 13.306 -4.281) 15.950 4.470 ( 6.154 10.658 9.876) 15.780 4.598 ( 2.903 5.028 14.119) 15.266 4.715 ( 4.383 7.591 -1.890) 8.967 5.129 ( 2.550 4.416 -19.162) 19.829 5.160 ( 2.417 4.186 14.239) 15.037 5.341 ( 7.967 13.799 13.789) 21.071 5.585 ( 3.364 5.827 -18.675) 19.850 5.657 ( 7.772 13.461 -8.859) 17.891 6.361 ( 0.226 0.392 10.987) 10.996 6.451 ( 1.944 3.366 13.719) 14.259 6.627 ( 0.665 1.151 -8.952) 9.050 6.724 ( 2.638 4.569 -9.273) 10.669 6.927 ( 6.778 11.739 5.945) 14.801 7.039 ( 6.757 11.704 -3.274) 13.905 7.245 ( 1.444 2.501 18.130) 18.359 7.696 ( -4.149 -7.185 -18.783) 20.534 7.845 ( -2.316 -4.012 6.700) 8.145 8.027 ( -1.462 -2.532 -7.553) 8.099 8.102 ( 3.778 6.544 9.051) 11.791 8.322 ( 3.629 6.286 -6.404) 9.680 8.661 ( -3.512 -6.084 -0.453) 7.039 8.766 ( -7.071 -12.247 -6.865) 15.720 8.872 ( -1.675 -2.901 3.170) 4.612 8.950 ( -2.584 -4.476 -1.975) 5.532 9.247 ( -1.535 -2.659 5.102) 5.955 9.301 ( -2.043 -3.539 1.308) 4.290 9.378 ( 1.675 2.901 3.311) 4.710 9.497 ( 2.163 3.747 -4.569) 6.292 9.746 ( 2.135 3.698 8.363) 9.390 9.945 ( -4.561 -7.900 -9.026) 12.832 10.251 ( -9.064 -15.699 14.114) 22.974 10.491 ( -7.607 -13.176 -6.600) 16.584 10.929 ( 1.134 1.964 13.951) 14.134 11.185 ( -0.361 -0.625 -2.988) 3.074 11.356 ( 4.045 7.007 -6.594) 10.437 11.366 ( 1.595 2.762 -3.117) 4.459 12.412 ( 1.399 2.423 2.113) 3.506 12.432 ( 0.677 1.173 0.743) 1.544 12.595 ( 5.537 9.591 -0.229) 11.077 12.610 ( 5.402 9.356 -1.035) 10.853 12.616 ( 4.902 8.491 -1.467) 9.914 12.621 ( 6.355 11.007 -1.606) 12.811 14.403 ( -0.350 -0.606 0.171) 0.720 14.408 ( -0.535 -0.926 -0.170) 1.083 14.873 ( 10.261 17.773 0.571) 20.530 14.904 ( 6.786 11.753 -2.574) 13.814 15.846 ( -11.866 -20.553 25.818) 35.068 16.286 ( -15.339 -26.567 -11.870) 32.893 17.773 ( -1.780 -3.083 0.063) 3.560 17.777 ( -1.905 -3.300 -0.234) 3.818 19.347 ( 1.225 2.123 0.451) 2.492 19.361 ( 1.032 1.787 -0.618) 2.154 19.554 ( 5.318 9.212 0.776) 10.665 19.569 ( 6.054 10.487 -0.421) 12.116 20.196 ( 0.764 1.323 0.490) 1.605 20.209 ( 0.618 1.070 -0.517) 1.340 20.710 ( 9.399 16.280 8.049) 20.449 21.011 ( 7.533 13.047 -18.006) 23.477 22.004 ( -5.025 -8.704 8.767) 13.337 22.169 ( -5.902 -10.222 -5.594) 13.061 22.729 ( -1.004 -1.740 3.601) 4.123 22.809 ( -0.692 -1.199 -2.855) 3.172 ======================= Grid point 122 (22/28) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 8.995 10.237 18.549) 23.017 1.640 ( 13.031 19.448 7.633) 24.624 1.853 ( 7.647 16.211 -9.450) 20.263 1.978 ( 5.046 5.418 -14.433) 16.221 2.147 ( 3.253 2.835 1.569) 4.592 2.187 ( 5.308 7.534 0.216) 9.219 2.251 ( 3.388 8.489 0.031) 9.140 2.305 ( -0.139 2.785 -4.279) 5.107 2.386 ( 1.238 2.127 1.367) 2.815 2.404 ( 0.504 -0.351 -0.524) 0.808 2.806 ( 20.676 22.066 8.449) 31.397 2.888 ( 2.497 2.783 2.150) 4.313 2.909 ( -2.256 -2.804 0.410) 3.622 2.928 ( -2.342 -0.488 0.605) 2.468 2.951 ( -1.967 -0.995 -0.776) 2.336 2.985 ( 6.799 2.174 -2.094) 7.439 3.079 ( 1.596 0.812 -0.240) 1.807 3.099 ( 4.538 5.218 0.544) 6.937 3.191 ( 6.974 5.350 4.321) 9.794 3.238 ( 0.831 11.313 1.018) 11.389 3.284 ( 3.998 10.215 -3.655) 11.563 3.519 ( 0.959 -1.215 -10.771) 10.882 3.634 ( 10.703 14.258 8.515) 19.758 3.767 ( 8.812 8.168 0.869) 12.047 3.816 ( 13.056 12.988 3.436) 18.734 3.934 ( 12.418 11.329 2.301) 16.966 4.048 ( 16.727 15.833 -10.134) 25.163 4.184 ( 15.965 16.197 -10.556) 25.073 4.614 ( 2.114 2.294 10.421) 10.877 4.731 ( 5.919 6.397 5.171) 10.134 4.803 ( 1.206 2.388 3.097) 4.093 5.189 ( 0.061 3.321 -20.991) 21.252 5.322 ( 9.692 8.633 11.828) 17.560 5.622 ( 7.011 4.365 -5.254) 9.789 5.728 ( 8.700 12.476 6.989) 16.739 5.976 ( 11.781 13.678 -2.081) 18.172 6.383 ( 0.821 2.793 6.761) 7.361 6.563 ( 6.284 4.618 7.338) 10.708 6.663 ( 1.130 4.195 -6.523) 7.837 6.841 ( 5.158 5.134 -10.760) 12.990 7.185 ( 8.683 10.078 8.200) 15.628 7.286 ( 1.342 2.301 7.969) 8.402 7.313 ( 10.031 12.864 -2.988) 16.584 7.539 ( -5.282 -7.014 -13.108) 15.777 7.750 ( -4.307 -3.247 7.505) 9.242 7.960 ( -3.783 -1.799 -9.177) 10.087 8.235 ( 5.099 3.480 11.178) 12.770 8.408 ( 2.006 0.924 2.722) 3.506 8.518 ( -6.457 -9.821 -3.403) 12.236 8.576 ( -0.815 -9.926 -6.870) 12.099 8.802 ( -5.753 2.799 3.503) 7.294 8.862 ( -5.963 1.367 -2.389) 6.567 9.162 ( -4.075 -3.249 4.341) 6.783 9.270 ( 3.016 -6.902 -1.547) 7.689 9.429 ( 1.494 1.361 1.641) 2.603 9.506 ( -2.379 0.074 -4.465) 5.060 9.689 ( -9.206 -3.500 -2.960) 10.284 9.718 ( -8.483 -8.982 -4.455) 13.134 10.135 ( 3.283 0.623 15.606) 15.960 10.426 ( 4.892 0.623 -8.829) 10.113 10.953 ( 1.222 -1.352 14.029) 14.147 11.186 ( 2.846 -3.900 -2.794) 5.578 11.435 ( 1.214 6.402 -2.266) 6.899 11.483 ( 1.141 9.149 -7.618) 11.960 12.436 ( -0.795 3.715 2.790) 4.713 12.490 ( 2.944 0.923 -1.376) 3.379 12.746 ( 4.435 4.956 2.133) 6.984 12.805 ( 6.236 6.039 -2.065) 8.923 12.821 ( 8.270 10.712 1.146) 13.581 12.866 ( 10.912 9.474 -1.756) 14.557 14.381 ( -1.137 -0.759 0.385) 1.421 14.391 ( -0.483 -1.277 -0.406) 1.424 14.977 ( -4.524 -5.106 12.851) 14.550 15.209 ( 8.825 10.057 -6.092) 14.702 15.663 ( 2.505 2.280 4.410) 5.561 15.800 ( -12.914 -15.554 -6.182) 21.141 17.692 ( -3.513 -4.050 -0.022) 5.362 17.693 ( -3.460 -4.108 -0.098) 5.372 19.378 ( -1.608 4.953 0.458) 5.228 19.390 ( -1.124 4.232 -0.510) 4.408 19.779 ( 11.551 5.825 1.521) 13.026 19.817 ( 12.757 5.080 -1.447) 13.807 20.231 ( 0.714 3.437 0.084) 3.511 20.236 ( 0.590 2.392 -0.265) 2.478 20.989 ( 6.863 9.680 6.474) 13.517 21.171 ( 2.339 3.285 -8.038) 8.992 21.868 ( -4.558 -2.985 4.247) 6.908 21.982 ( -3.987 -7.310 -4.962) 9.693 22.688 ( -1.588 -2.103 3.991) 4.782 22.779 ( -1.166 -1.702 -3.320) 3.909 ======================= Grid point 123 (23/28) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 7.267 7.277 11.236) 15.232 2.009 ( 10.058 14.393 4.081) 18.027 2.070 ( 1.822 2.251 -9.955) 10.368 2.112 ( 5.613 11.817 -4.198) 13.739 2.158 ( 0.286 0.720 2.011) 2.155 2.236 ( -0.493 -0.098 -4.271) 4.301 2.347 ( -0.005 -1.149 0.012) 1.149 2.351 ( 0.818 0.243 -0.482) 0.980 2.428 ( 1.975 7.585 2.813) 8.327 2.493 ( 2.147 8.942 -2.879) 9.636 2.791 ( -4.956 -4.845 1.647) 7.124 2.807 ( -6.578 -1.512 0.299) 6.756 2.864 ( -4.149 -1.188 -1.452) 4.553 2.881 ( -2.928 -1.951 -2.074) 4.084 3.057 ( -0.362 0.127 2.739) 2.765 3.105 ( 4.139 1.664 0.441) 4.482 3.164 ( 2.842 5.264 2.091) 6.337 3.261 ( 0.118 5.639 -3.248) 6.509 3.324 ( 2.507 9.772 1.387) 10.183 3.419 ( 0.586 10.631 -5.097) 11.804 3.569 ( 10.197 4.797 0.061) 11.269 3.607 ( 17.110 9.532 -0.555) 19.594 3.835 ( 1.634 9.707 5.556) 11.303 3.908 ( 1.789 8.168 -1.232) 8.452 4.244 ( 18.921 7.800 5.625) 21.225 4.370 ( 19.050 9.670 6.988) 22.477 4.457 ( 9.849 5.486 1.473) 11.370 4.516 ( 14.130 9.188 -3.047) 17.128 4.615 ( 0.626 -2.659 9.074) 9.476 4.766 ( -3.195 -2.022 0.098) 3.783 4.969 ( 8.240 11.211 -9.117) 16.635 5.206 ( -1.675 3.157 -21.342) 21.639 5.613 ( 12.038 7.877 3.907) 14.908 5.694 ( 2.797 0.243 -2.503) 3.762 6.067 ( 11.564 12.180 17.737) 24.427 6.239 ( 6.127 5.343 15.273) 17.302 6.471 ( 3.619 7.655 -6.666) 10.777 6.700 ( 5.302 3.830 -14.235) 15.666 6.784 ( 5.429 6.038 6.256) 10.251 6.985 ( 5.738 3.876 -11.144) 13.121 7.250 ( 0.130 -1.968 2.067) 2.857 7.398 ( -3.392 -5.135 -10.401) 12.086 7.462 ( 4.121 9.983 6.676) 12.697 7.602 ( 7.769 11.129 -3.735) 14.077 7.666 ( -1.088 0.849 7.658) 7.781 7.871 ( -4.900 0.103 -9.259) 10.476 8.294 ( 0.500 -6.082 10.589) 12.222 8.369 ( -0.613 -2.627 6.201) 6.762 8.416 ( 0.355 -5.908 1.529) 6.113 8.470 ( 0.399 -4.537 3.643) 5.833 8.714 ( -11.434 5.416 2.240) 12.848 8.730 ( -11.142 1.655 0.970) 11.306 9.105 ( 0.631 -0.819 -6.192) 6.278 9.220 ( -1.136 -6.060 -7.807) 9.948 9.424 ( -0.935 -2.851 1.838) 3.519 9.488 ( 0.187 -1.262 -2.184) 2.529 9.514 ( -5.531 -5.341 -5.660) 9.547 9.536 ( -3.675 -1.542 -5.342) 6.665 10.246 ( 4.706 3.648 16.929) 17.945 10.554 ( 6.442 1.908 -9.232) 11.418 10.952 ( 2.524 -4.640 14.494) 15.426 11.198 ( 4.555 -6.720 -3.873) 8.995 11.524 ( -0.303 9.365 -2.093) 9.601 11.574 ( -2.069 10.711 -6.871) 12.893 12.462 ( -0.596 3.699 3.273) 4.974 12.536 ( 0.850 1.717 -2.550) 3.189 12.851 ( 3.637 2.029 3.166) 5.232 12.934 ( 4.410 2.229 -3.456) 6.030 13.090 ( 10.705 8.563 2.806) 13.993 13.147 ( 10.341 8.956 -1.504) 13.762 14.354 ( -0.801 -1.062 0.508) 1.424 14.367 ( -0.686 -1.212 -0.522) 1.487 14.755 ( -9.301 -9.091 15.244) 20.038 15.145 ( -10.672 -11.637 -16.340) 22.722 15.759 ( 8.109 7.186 5.172) 12.006 15.843 ( 8.496 7.326 -2.191) 11.430 17.582 ( -4.091 -4.168 0.068) 5.841 17.585 ( -3.977 -4.185 -0.147) 5.775 19.394 ( -2.851 6.079 0.537) 6.735 19.407 ( -2.391 5.414 -0.541) 5.943 20.025 ( 12.656 -0.429 1.343) 12.735 20.055 ( 11.898 -2.381 -0.971) 12.173 20.282 ( 1.102 4.701 0.430) 4.848 20.299 ( 2.149 6.369 -1.014) 6.798 21.083 ( -3.618 3.134 4.605) 6.642 21.209 ( 0.513 1.375 -5.518) 5.710 21.774 ( -3.511 -0.449 6.099) 7.052 21.925 ( 1.865 -2.417 -6.055) 6.781 22.638 ( -1.501 -2.235 4.364) 5.128 22.739 ( -1.085 -2.146 -3.703) 4.416 ======================= Grid point 124 (24/28) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 2.819 3.699 5.999) 7.591 2.085 ( -0.293 0.206 -3.744) 3.761 2.172 ( 0.410 0.789 -0.047) 0.891 2.215 ( 0.960 0.823 -1.803) 2.203 2.253 ( 0.482 2.582 0.527) 2.679 2.271 ( 3.148 7.558 -1.012) 8.249 2.342 ( 0.270 1.382 0.318) 1.444 2.365 ( -0.654 4.988 -1.114) 5.152 2.539 ( 3.752 2.714 0.605) 4.669 2.564 ( 0.305 1.102 -1.594) 1.962 2.664 ( -5.575 0.324 2.044) 5.946 2.686 ( -6.827 1.033 -0.124) 6.905 2.800 ( -2.644 0.862 -1.916) 3.377 2.820 ( -2.082 -0.382 -3.052) 3.715 3.041 ( -0.685 -0.180 5.439) 5.485 3.151 ( 1.355 -0.846 -0.667) 1.731 3.240 ( 1.229 2.849 -3.894) 4.979 3.278 ( -4.117 7.111 -1.039) 8.282 3.389 ( -3.383 6.270 -2.749) 7.636 3.473 ( -4.234 11.413 -7.022) 14.053 3.795 ( 7.256 1.535 10.880) 13.167 3.905 ( 1.112 7.065 4.717) 8.568 3.952 ( 5.973 3.912 -0.036) 7.141 4.003 ( 2.495 6.299 -2.933) 7.383 4.442 ( -1.941 -6.807 11.323) 13.353 4.537 ( 9.428 -1.414 7.126) 11.903 4.591 ( 2.439 2.360 7.081) 7.852 4.670 ( -3.537 -1.219 0.408) 3.763 4.743 ( 5.384 6.417 8.261) 11.765 4.817 ( 9.676 1.294 -10.484) 14.325 5.167 ( 3.534 4.358 -17.512) 18.389 5.202 ( -1.392 2.644 -19.535) 19.763 5.730 ( 2.154 -1.247 6.025) 6.519 5.826 ( 6.353 0.490 -1.392) 6.522 6.264 ( 1.456 3.938 18.784) 19.248 6.349 ( 2.903 3.440 22.321) 22.770 6.595 ( 1.194 6.554 -9.728) 11.791 6.819 ( 2.259 2.368 -10.661) 11.152 6.893 ( 2.170 2.976 -2.756) 4.600 7.081 ( 3.560 -1.472 -12.408) 12.993 7.242 ( 1.100 -1.855 -2.261) 3.125 7.338 ( 0.779 -2.762 -9.513) 9.936 7.488 ( -4.799 5.016 7.635) 10.318 7.722 ( -1.444 5.540 -6.675) 8.793 7.759 ( 1.488 3.444 3.903) 5.414 7.853 ( 1.768 1.263 -2.342) 3.195 8.260 ( 2.214 0.339 8.470) 8.762 8.356 ( -0.234 -1.595 15.141) 15.226 8.391 ( 2.332 2.581 0.523) 3.517 8.488 ( 1.409 -1.436 7.893) 8.145 8.502 ( -11.091 0.600 3.759) 11.726 8.562 ( -12.664 3.547 -0.157) 13.152 9.135 ( 2.291 -0.235 -13.649) 13.842 9.167 ( 0.892 -3.355 -11.457) 11.971 9.342 ( -1.884 -5.242 1.671) 5.816 9.445 ( -0.263 -1.547 -4.777) 5.028 9.462 ( 0.057 -1.243 -1.473) 1.929 9.525 ( 1.000 -1.069 -3.446) 3.744 10.330 ( 1.268 2.371 17.695) 17.898 10.644 ( 2.599 0.064 -9.030) 9.397 10.954 ( 4.292 -6.964 14.132) 16.329 11.207 ( 5.281 -8.689 -4.770) 11.231 11.596 ( -3.158 10.597 -2.921) 11.437 11.617 ( -5.344 10.605 -5.178) 12.955 12.483 ( -1.274 3.411 3.179) 4.833 12.555 ( -0.481 1.726 -2.599) 3.157 12.907 ( 1.937 -0.437 3.449) 3.980 12.999 ( 2.269 -0.598 -3.904) 4.555 13.307 ( 5.567 4.130 2.642) 7.418 13.351 ( 4.114 4.629 -0.493) 6.213 14.336 ( -0.010 -0.986 0.492) 1.102 14.349 ( -0.143 -0.829 -0.493) 0.975 14.559 ( -4.112 -4.619 12.572) 14.011 14.888 ( -4.378 -8.538 -13.489) 16.554 15.946 ( 4.115 4.483 3.432) 6.987 16.013 ( 3.804 3.324 -2.031) 5.445 17.493 ( -1.738 -2.477 0.129) 3.029 17.497 ( -1.658 -2.538 -0.194) 3.037 19.401 ( -3.437 6.331 0.576) 7.227 19.416 ( -3.064 5.735 -0.575) 6.527 20.156 ( 5.223 -5.153 0.166) 7.339 20.157 ( 6.249 -5.505 0.058) 8.328 20.369 ( 3.072 2.873 1.487) 4.461 20.410 ( 3.452 2.576 -1.793) 4.666 21.013 ( -5.833 3.652 6.046) 9.160 21.201 ( -2.560 2.096 -9.746) 10.293 21.750 ( -0.488 0.873 9.851) 9.901 21.948 ( 1.865 -1.238 -6.821) 7.179 22.601 ( -0.277 -1.718 4.587) 4.906 22.708 ( 0.033 -1.972 -3.911) 4.380 ======================= Grid point 132 (25/28) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 5.605 9.708 12.172) 16.548 1.998 ( 8.876 15.374 5.152) 18.485 2.065 ( 2.034 3.524 -10.985) 11.714 2.130 ( 5.972 10.343 -5.185) 13.020 2.159 ( 0.484 0.839 2.193) 2.398 2.241 ( 0.386 0.668 -4.550) 4.615 2.341 ( 0.112 0.194 -0.095) 0.243 2.347 ( -0.228 -0.394 -0.922) 1.029 2.458 ( 3.529 6.113 3.316) 7.798 2.530 ( 4.498 7.792 -3.071) 9.507 2.816 ( -2.929 -5.073 2.934) 6.551 2.883 ( -1.376 -2.383 -3.027) 4.091 2.884 ( -1.555 -2.693 0.382) 3.133 2.896 ( -1.797 -3.112 -0.595) 3.643 3.064 ( 0.291 0.503 0.488) 0.759 3.074 ( 2.531 4.384 -0.552) 5.092 3.217 ( 6.918 11.982 5.144) 14.761 3.258 ( 5.290 9.162 6.969) 12.669 3.289 ( 6.275 10.868 -4.751) 13.419 3.491 ( -0.385 -0.667 -10.104) 10.134 3.505 ( 8.001 13.858 1.939) 16.119 3.564 ( 8.355 14.471 -0.230) 16.711 3.888 ( 5.815 10.073 2.833) 11.971 3.927 ( 5.021 8.697 1.025) 10.095 4.099 ( 8.255 14.298 3.406) 16.858 4.215 ( 9.134 15.820 3.202) 18.546 4.363 ( 8.862 15.350 -4.999) 18.416 4.439 ( 5.348 9.263 1.756) 10.839 4.595 ( -1.469 -2.544 11.259) 11.635 4.783 ( -0.295 -0.511 0.041) 0.591 4.963 ( 6.484 11.231 -5.715) 14.172 5.244 ( 1.115 1.932 -19.629) 19.755 5.541 ( 6.873 11.904 4.936) 14.605 5.665 ( 0.923 1.599 -4.729) 5.077 6.027 ( 9.034 15.648 17.188) 24.938 6.207 ( 4.673 8.094 11.451) 14.781 6.491 ( 5.049 8.744 -5.083) 11.304 6.656 ( 2.641 4.574 -6.697) 8.529 6.777 ( 3.890 6.737 0.699) 7.811 6.956 ( 3.435 5.949 -12.186) 13.989 7.238 ( -0.809 -1.401 6.609) 6.804 7.399 ( -3.747 -6.489 -9.190) 11.858 7.476 ( 7.531 13.044 6.194) 16.286 7.591 ( 7.927 13.731 -2.982) 16.133 7.692 ( -1.226 -2.124 8.728) 9.066 7.926 ( -0.948 -1.643 -9.815) 9.996 8.254 ( -1.625 -2.815 8.855) 9.433 8.369 ( -1.655 -2.867 1.573) 3.665 8.374 ( -3.044 -5.273 -2.209) 6.477 8.429 ( -1.379 -2.388 5.165) 5.855 8.843 ( 0.526 0.911 3.412) 3.570 8.872 ( -0.999 -1.731 -4.413) 4.845 9.100 ( -2.325 -4.027 3.937) 6.093 9.173 ( -1.173 -2.031 -6.152) 6.584 9.427 ( -3.938 -6.822 1.303) 7.984 9.460 ( 0.829 1.436 -0.808) 1.844 9.537 ( -3.929 -6.806 -7.123) 10.606 9.573 ( -4.855 -8.410 -6.913) 11.920 10.220 ( 3.713 6.432 15.079) 16.809 10.497 ( 3.431 5.943 -8.260) 10.738 10.903 ( -2.005 -3.472 13.022) 13.625 11.120 ( -1.735 -3.004 -4.220) 5.463 11.581 ( 4.578 7.930 -0.358) 9.164 11.654 ( 4.475 7.751 -6.921) 11.313 12.503 ( 1.372 2.376 1.438) 3.097 12.528 ( 1.671 2.895 -0.441) 3.372 12.827 ( 1.819 3.151 3.116) 4.790 12.902 ( 2.178 3.773 -2.890) 5.228 13.036 ( 6.484 11.231 2.608) 13.228 13.097 ( 7.436 12.880 -2.022) 15.009 14.357 ( -0.909 -1.575 0.351) 1.852 14.366 ( -0.708 -1.226 -0.385) 1.467 14.791 ( -6.715 -11.630 15.213) 20.292 15.178 ( -7.857 -13.608 -16.258) 22.611 15.724 ( 4.808 8.328 5.134) 10.901 15.803 ( 5.633 9.757 -1.989) 11.441 17.597 ( -3.056 -5.293 -0.007) 6.112 17.598 ( -3.044 -5.272 -0.079) 6.088 19.480 ( 2.674 4.631 0.050) 5.347 19.481 ( 2.501 4.331 -0.059) 5.002 19.886 ( 2.992 5.182 0.912) 6.053 19.906 ( 2.535 4.390 -0.671) 5.113 20.295 ( 1.933 3.348 0.527) 3.902 20.313 ( 2.548 4.413 -0.931) 5.180 21.151 ( 3.371 5.839 2.293) 7.122 21.194 ( -0.258 -0.447 -1.130) 1.242 21.847 ( -0.044 -0.076 -0.725) 0.731 21.854 ( -2.450 -4.243 -1.347) 5.081 22.639 ( -1.547 -2.679 4.156) 5.180 22.737 ( -1.429 -2.475 -3.600) 4.597 ======================= Grid point 133 (26/28) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 3.887 6.090 6.822) 9.936 2.091 ( 0.070 0.538 -4.322) 4.356 2.171 ( 0.961 1.510 0.506) 1.860 2.212 ( 0.308 0.604 -1.571) 1.711 2.263 ( 2.398 4.518 0.812) 5.179 2.272 ( 2.475 3.403 -0.333) 4.221 2.347 ( 1.040 1.933 -0.310) 2.217 2.392 ( 3.362 5.530 -3.453) 7.335 2.532 ( 0.155 1.785 2.390) 2.987 2.587 ( -1.836 -0.854 -2.362) 3.111 2.743 ( -2.367 0.710 3.509) 4.292 2.817 ( -3.725 0.857 -2.251) 4.436 2.833 ( -2.238 -1.341 -1.266) 2.901 2.856 ( -1.719 0.752 -3.582) 4.044 3.054 ( -0.792 -0.275 2.314) 2.461 3.114 ( 1.207 -1.513 -2.104) 2.859 3.310 ( -1.703 8.919 4.058) 9.946 3.417 ( -3.835 7.514 -5.731) 10.199 3.546 ( 7.982 9.213 0.688) 12.209 3.557 ( 3.868 8.229 -0.379) 9.101 3.735 ( 5.662 10.421 4.666) 12.744 3.812 ( 3.311 12.508 -1.332) 13.007 4.028 ( 0.970 7.850 3.034) 8.471 4.095 ( 2.423 9.725 -2.443) 10.315 4.341 ( 8.582 1.832 6.039) 10.652 4.405 ( 2.431 -2.695 7.356) 8.203 4.534 ( 2.120 0.844 0.664) 2.377 4.599 ( 10.440 2.127 -9.625) 14.358 4.689 ( 7.272 6.840 9.799) 13.989 4.768 ( -0.868 2.303 8.631) 8.975 5.149 ( 4.471 6.559 -16.365) 18.189 5.257 ( -1.505 1.388 -19.540) 19.647 5.688 ( 1.003 -0.927 3.707) 3.950 5.731 ( 5.483 3.134 0.592) 6.343 6.279 ( 3.199 7.379 20.122) 21.670 6.314 ( 4.719 3.876 21.639) 22.484 6.663 ( 0.961 10.821 -10.647) 15.211 6.781 ( 7.646 4.106 -15.414) 17.689 6.882 ( 1.453 3.997 0.945) 4.356 7.038 ( 1.290 1.212 -12.887) 13.008 7.205 ( 0.033 -2.806 0.752) 2.905 7.303 ( -1.301 -4.577 -8.066) 9.365 7.631 ( -3.672 6.058 9.074) 11.512 7.714 ( 5.010 5.138 6.900) 9.955 7.800 ( 2.606 5.225 -1.205) 5.962 7.895 ( -2.926 1.973 -8.377) 9.090 8.229 ( 2.577 2.649 6.641) 7.600 8.338 ( 1.818 -0.247 1.512) 2.378 8.355 ( 1.022 0.262 7.633) 7.706 8.429 ( 3.107 0.651 7.582) 8.220 8.738 ( -12.576 -0.284 1.345) 12.651 8.815 ( -8.034 3.393 -1.186) 8.801 9.053 ( 2.477 -5.429 -3.226) 6.784 9.138 ( -0.850 -2.048 -10.992) 11.214 9.313 ( -0.992 -6.182 1.384) 6.412 9.417 ( -2.271 -6.361 -5.804) 8.905 9.442 ( -1.199 -5.219 -4.270) 6.849 9.487 ( 1.279 -0.384 -2.865) 3.161 10.344 ( 2.527 6.246 15.032) 16.473 10.617 ( 3.155 4.799 -7.961) 9.817 10.832 ( 0.469 -7.167 12.952) 14.810 11.065 ( 1.164 -6.951 -5.742) 9.090 11.726 ( 1.253 10.124 -0.608) 10.219 11.776 ( -0.343 9.074 -5.003) 10.368 12.539 ( -0.443 3.565 1.585) 3.927 12.576 ( 0.651 2.131 -1.323) 2.591 12.870 ( 1.486 0.054 3.422) 3.731 12.954 ( 1.857 -0.121 -3.208) 3.709 13.253 ( 6.794 7.957 3.952) 11.185 13.327 ( 5.789 8.393 -1.571) 10.316 14.328 ( -0.520 -1.492 0.602) 1.691 14.343 ( -0.433 -1.183 -0.617) 1.403 14.583 ( -5.222 -7.434 11.065) 14.316 14.879 ( -7.710 -14.020 -12.324) 20.196 15.921 ( 5.586 8.040 3.141) 10.281 15.982 ( 4.765 6.233 -1.843) 8.059 17.498 ( -2.567 -4.055 0.029) 4.799 17.500 ( -2.463 -4.135 -0.102) 4.814 19.546 ( -2.269 8.238 0.035) 8.545 19.546 ( -2.581 8.685 0.021) 9.060 19.978 ( 6.508 -3.744 0.496) 7.525 19.988 ( 6.352 -4.079 -0.265) 7.553 20.357 ( 1.609 2.353 1.178) 3.085 20.390 ( 1.995 2.587 -1.456) 3.576 21.148 ( -4.642 3.374 3.050) 6.499 21.235 ( 1.329 1.086 -3.840) 4.206 21.789 ( -2.548 1.726 3.950) 5.007 21.885 ( 3.421 -1.518 -3.698) 5.262 22.589 ( -0.987 -2.492 4.140) 4.932 22.689 ( -0.850 -2.765 -3.715) 4.708 ======================= Grid point 134 (27/28) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -1.357 2.351 4.099) 4.917 2.087 ( 0.023 -0.040 -1.053) 1.054 2.187 ( -0.398 0.689 -0.908) 1.207 2.218 ( 0.115 -0.199 -2.043) 2.056 2.255 ( 0.226 -0.391 2.277) 2.322 2.320 ( -0.210 0.363 -3.053) 3.082 2.439 ( -1.866 3.232 1.702) 4.102 2.477 ( -0.368 0.638 -1.067) 1.296 2.507 ( -0.955 1.654 0.470) 1.967 2.530 ( 0.793 -1.373 -1.131) 1.947 2.728 ( -1.291 2.237 2.158) 3.365 2.791 ( -1.198 2.076 -2.395) 3.388 2.806 ( -1.644 2.848 -1.133) 3.479 2.844 ( -2.052 3.554 -4.217) 5.884 3.045 ( -0.226 0.391 2.567) 2.606 3.113 ( 1.555 -2.693 -2.308) 3.873 3.348 ( -4.312 7.468 0.448) 8.635 3.402 ( -3.303 5.721 -3.833) 7.637 3.637 ( -9.035 15.649 3.147) 18.342 3.667 ( -1.322 2.290 3.671) 4.524 3.864 ( -6.028 10.440 -0.823) 12.084 3.899 ( 2.882 -4.992 0.640) 5.799 4.068 ( -3.199 5.540 4.650) 7.909 4.169 ( -5.350 9.267 -3.792) 11.353 4.373 ( -0.458 0.793 6.382) 6.448 4.428 ( 4.666 -8.082 5.270) 10.717 4.576 ( 2.567 -4.446 -4.759) 7.000 4.683 ( 0.061 -0.106 1.645) 1.649 4.776 ( 1.600 -2.772 1.201) 3.418 4.826 ( -0.625 1.083 11.956) 12.021 5.224 ( -1.057 1.831 -20.367) 20.477 5.243 ( -0.759 1.314 -17.199) 17.266 5.686 ( 1.508 -2.612 6.726) 7.372 5.789 ( 1.891 -3.275 -1.292) 3.996 6.321 ( -1.210 2.095 22.307) 22.438 6.395 ( -0.242 0.420 23.735) 23.740 6.732 ( -3.865 6.695 -12.418) 14.627 6.873 ( -2.283 3.954 -5.758) 7.349 6.937 ( -0.425 0.737 -12.659) 12.687 7.039 ( 0.983 -1.703 -10.029) 10.220 7.196 ( 1.551 -2.686 -3.601) 4.752 7.257 ( 2.974 -5.152 -7.405) 9.498 7.626 ( -4.543 7.869 9.558) 13.188 7.787 ( -0.550 0.952 5.979) 6.079 7.829 ( -0.387 0.671 -0.342) 0.847 7.871 ( -2.527 4.378 -7.572) 9.104 8.318 ( 0.777 -1.346 16.686) 16.759 8.353 ( -2.558 4.430 4.464) 6.789 8.398 ( 2.107 -3.650 13.898) 14.523 8.528 ( -2.432 4.213 -0.915) 4.950 8.604 ( -4.369 7.567 -3.716) 9.495 8.648 ( -5.850 10.133 -2.529) 11.970 9.052 ( 4.655 -8.062 -6.082) 11.120 9.125 ( 0.897 -1.553 -15.497) 15.600 9.266 ( 0.986 -1.708 2.730) 3.368 9.371 ( 3.882 -6.723 -6.082) 9.862 9.407 ( 2.137 -3.701 -0.647) 4.322 9.497 ( 0.554 -0.960 -3.225) 3.410 10.402 ( -2.866 4.965 15.160) 16.208 10.669 ( -1.618 2.802 -6.562) 7.317 10.799 ( 4.514 -7.818 11.747) 14.815 11.036 ( 4.810 -8.332 -6.463) 11.590 11.797 ( -4.822 8.353 -1.642) 9.784 11.813 ( -4.814 8.338 -3.347) 10.194 12.554 ( -1.856 3.214 1.487) 3.998 12.592 ( -0.935 1.619 -1.472) 2.380 12.883 ( 0.933 -1.617 3.466) 3.937 12.968 ( 1.215 -2.105 -3.314) 4.110 13.369 ( -1.264 2.189 3.627) 4.421 13.419 ( -1.250 2.165 0.121) 2.503 14.315 ( 0.580 -1.005 0.696) 1.353 14.333 ( 0.423 -0.732 -0.697) 1.095 14.500 ( 0.603 -1.045 7.643) 7.738 14.725 ( 4.308 -7.461 -9.808) 13.055 16.017 ( -1.498 2.595 2.049) 3.631 16.058 ( -0.725 1.256 -1.247) 1.913 17.452 ( 0.876 -1.518 0.051) 1.753 17.454 ( 0.941 -1.630 -0.125) 1.886 19.566 ( -5.601 9.701 0.070) 11.202 19.567 ( -5.195 8.998 0.001) 10.390 20.018 ( 4.819 -8.347 0.376) 9.646 20.025 ( 4.602 -7.972 -0.170) 9.206 20.384 ( 0.197 -0.340 1.400) 1.454 20.422 ( 0.330 -0.571 -1.541) 1.677 21.121 ( -3.530 6.114 4.000) 8.115 21.247 ( -0.857 1.484 -6.332) 6.559 21.781 ( -1.363 2.360 6.262) 6.830 21.911 ( 1.430 -2.478 -4.437) 5.280 22.567 ( 0.871 -1.508 4.081) 4.437 22.665 ( 1.140 -1.975 -3.720) 4.363 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 2.036 3.526 3.517) 5.380 2.085 ( -0.677 -1.173 0.030) 1.354 2.195 ( 0.574 0.994 -1.248) 1.696 2.214 ( -0.162 -0.281 -1.735) 1.765 2.252 ( -0.410 -0.711 2.270) 2.414 2.323 ( 0.347 0.600 -3.455) 3.524 2.434 ( 2.219 3.843 1.281) 4.619 2.464 ( 0.374 0.648 -1.066) 1.302 2.539 ( -1.200 -2.078 1.319) 2.739 2.558 ( 1.158 2.006 -0.406) 2.352 2.749 ( -0.405 -0.702 -0.908) 1.217 2.758 ( -1.541 -2.669 -1.921) 3.632 2.880 ( 1.289 2.233 -2.203) 3.392 2.893 ( 0.904 1.566 -3.235) 3.706 3.049 ( -0.108 -0.187 0.639) 0.675 3.075 ( -0.875 -1.516 -1.326) 2.196 3.450 ( 2.495 4.322 4.450) 6.686 3.488 ( 0.316 0.547 0.644) 0.902 3.660 ( 2.345 4.062 1.802) 5.024 3.700 ( 1.910 3.309 -1.226) 4.012 3.988 ( 6.578 11.394 4.368) 13.863 4.044 ( 2.293 3.971 0.953) 4.684 4.091 ( 2.837 4.914 4.643) 7.332 4.225 ( 0.391 0.677 -2.953) 3.055 4.373 ( 1.060 1.836 1.932) 2.868 4.395 ( 1.326 2.297 0.582) 2.716 4.497 ( -1.998 -3.461 -5.229) 6.581 4.611 ( -0.447 -0.773 -12.503) 12.535 4.798 ( 0.554 0.960 15.480) 15.520 4.804 ( 1.776 3.077 14.352) 14.785 5.239 ( 1.517 2.627 -18.277) 18.527 5.260 ( -0.309 -0.536 -19.202) 19.212 5.655 ( -0.914 -1.583 6.439) 6.693 5.747 ( -0.292 -0.505 -0.680) 0.896 6.347 ( 1.304 2.258 23.991) 24.133 6.385 ( 0.401 0.694 23.965) 23.978 6.837 ( 2.437 4.221 -16.914) 17.603 6.870 ( 2.982 5.165 -14.797) 15.954 6.976 ( 3.159 5.471 -2.267) 6.712 7.034 ( -0.537 -0.931 -8.832) 8.897 7.141 ( -1.466 -2.538 -2.729) 4.005 7.196 ( -3.629 -6.285 -7.364) 10.339 7.723 ( 1.813 3.139 9.202) 9.890 7.796 ( 1.401 2.426 4.992) 5.725 7.826 ( -0.298 -0.517 2.262) 2.340 7.934 ( 0.765 1.325 -6.878) 7.046 8.315 ( -0.885 -1.532 13.674) 13.788 8.319 ( -0.406 -0.704 15.322) 15.343 8.405 ( 6.218 10.770 2.763) 12.740 8.577 ( 2.751 4.765 -1.616) 5.735 8.720 ( 1.189 2.060 -4.450) 5.046 8.831 ( -0.665 -1.152 -2.565) 2.890 8.931 ( -3.650 -6.323 -2.589) 7.746 9.077 ( -2.515 -4.357 -11.590) 12.635 9.240 ( -0.312 -0.541 -4.772) 4.813 9.283 ( -2.759 -4.778 -8.602) 10.220 9.357 ( -1.548 -2.681 5.069) 5.939 9.489 ( 0.088 0.153 -3.493) 3.498 10.481 ( 4.032 6.984 13.881) 16.054 10.670 ( -3.501 -6.065 11.078) 13.106 10.748 ( 3.017 5.225 -5.492) 8.159 10.925 ( -3.906 -6.765 -6.888) 10.415 11.884 ( 2.902 5.026 -1.239) 5.934 11.905 ( 1.902 3.295 -3.003) 4.847 12.589 ( 0.769 1.332 0.516) 1.623 12.609 ( 0.529 0.916 -0.964) 1.432 12.863 ( -0.265 -0.459 3.398) 3.439 12.942 ( -0.367 -0.635 -2.886) 2.978 13.392 ( 3.048 5.280 4.228) 7.419 13.439 ( 1.222 2.117 0.869) 2.594 14.304 ( -0.413 -0.716 0.812) 1.159 14.325 ( -0.321 -0.556 -0.819) 1.041 14.503 ( 0.038 0.067 3.442) 3.443 14.635 ( -5.475 -9.482 -6.676) 12.824 16.044 ( 2.206 3.821 1.240) 4.583 16.068 ( 1.148 1.989 -0.639) 2.384 17.437 ( -1.030 -1.784 -0.025) 2.061 17.437 ( -1.041 -1.804 -0.056) 2.084 19.705 ( 4.034 6.987 0.401) 8.078 19.713 ( 4.132 7.158 -0.279) 8.270 19.887 ( -2.885 -4.996 0.463) 5.788 19.896 ( -2.799 -4.847 -0.271) 5.604 20.379 ( 0.169 0.292 1.287) 1.330 20.413 ( 0.149 0.258 -1.417) 1.447 21.205 ( 1.134 1.965 1.184) 2.559 21.245 ( -0.026 -0.045 -2.039) 2.040 21.826 ( 0.831 1.440 1.834) 2.475 21.866 ( -0.314 -0.544 -1.332) 1.472 22.550 ( -0.676 -1.170 3.753) 3.989 22.643 ( -0.815 -1.411 -3.579) 3.933 =================== 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 3/27000 10.0 1367.630 1367.630 552.201 0.000 0.000 0.000 3/27000 20.0 140.857 140.857 83.830 0.000 0.000 0.000 3/27000 30.0 47.806 47.806 32.253 0.000 0.000 0.000 3/27000 40.0 26.936 26.936 18.682 0.000 0.000 0.000 3/27000 50.0 18.542 18.542 13.024 0.000 0.000 0.000 3/27000 60.0 14.085 14.085 10.041 0.000 0.000 0.000 3/27000 70.0 11.339 11.339 8.232 0.000 0.000 0.000 3/27000 80.0 9.487 9.487 7.027 0.000 0.000 0.000 3/27000 90.0 8.159 8.159 6.165 0.000 0.000 0.000 3/27000 100.0 7.165 7.165 5.515 0.000 0.000 0.000 3/27000 110.0 6.395 6.395 5.004 0.000 0.000 0.000 3/27000 120.0 5.781 5.781 4.590 0.000 0.000 0.000 3/27000 130.0 5.280 5.280 4.245 0.000 0.000 0.000 3/27000 140.0 4.864 4.864 3.953 0.000 0.000 0.000 3/27000 150.0 4.513 4.513 3.702 0.000 0.000 0.000 3/27000 160.0 4.212 4.212 3.482 0.000 0.000 0.000 3/27000 170.0 3.951 3.951 3.288 0.000 0.000 0.000 3/27000 180.0 3.722 3.722 3.115 0.000 0.000 0.000 3/27000 190.0 3.520 3.520 2.961 0.000 0.000 0.000 3/27000 200.0 3.340 3.340 2.821 0.000 0.000 0.000 3/27000 210.0 3.178 3.178 2.694 0.000 0.000 0.000 3/27000 220.0 3.032 3.032 2.578 0.000 0.000 0.000 3/27000 230.0 2.899 2.899 2.472 0.000 0.000 0.000 3/27000 240.0 2.778 2.778 2.375 0.000 0.000 0.000 3/27000 250.0 2.667 2.667 2.285 0.000 0.000 0.000 3/27000 260.0 2.565 2.565 2.201 0.000 0.000 0.000 3/27000 270.0 2.471 2.471 2.124 0.000 0.000 0.000 3/27000 280.0 2.383 2.383 2.051 0.000 0.000 0.000 3/27000 290.0 2.302 2.302 1.984 0.000 0.000 0.000 3/27000 300.0 2.226 2.226 1.920 0.000 0.000 0.000 3/27000 310.0 2.155 2.155 1.861 0.000 0.000 0.000 3/27000 320.0 2.088 2.088 1.805 0.000 0.000 0.000 3/27000 330.0 2.026 2.026 1.753 0.000 0.000 0.000 3/27000 340.0 1.967 1.967 1.703 0.000 0.000 0.000 3/27000 350.0 1.911 1.911 1.656 0.000 0.000 0.000 3/27000 360.0 1.859 1.859 1.612 0.000 0.000 0.000 3/27000 370.0 1.809 1.809 1.570 0.000 0.000 0.000 3/27000 380.0 1.762 1.762 1.530 0.000 0.000 0.000 3/27000 390.0 1.718 1.718 1.492 0.000 0.000 0.000 3/27000 400.0 1.675 1.675 1.456 0.000 0.000 0.000 3/27000 410.0 1.635 1.635 1.421 0.000 0.000 0.000 3/27000 420.0 1.597 1.597 1.389 0.000 0.000 0.000 3/27000 430.0 1.560 1.560 1.357 0.000 0.000 0.000 3/27000 440.0 1.525 1.525 1.327 0.000 0.000 0.000 3/27000 450.0 1.492 1.492 1.299 0.000 0.000 0.000 3/27000 460.0 1.460 1.460 1.271 0.000 0.000 0.000 3/27000 470.0 1.429 1.429 1.245 0.000 0.000 0.000 3/27000 480.0 1.400 1.400 1.219 0.000 0.000 0.000 3/27000 490.0 1.371 1.371 1.195 0.000 0.000 0.000 3/27000 500.0 1.344 1.344 1.172 0.000 0.000 0.000 3/27000 510.0 1.318 1.318 1.149 0.000 0.000 0.000 3/27000 520.0 1.293 1.293 1.128 0.000 0.000 0.000 3/27000 530.0 1.269 1.269 1.107 0.000 0.000 0.000 3/27000 540.0 1.246 1.246 1.087 0.000 0.000 0.000 3/27000 550.0 1.223 1.223 1.067 0.000 0.000 0.000 3/27000 560.0 1.202 1.202 1.049 0.000 0.000 0.000 3/27000 570.0 1.181 1.181 1.031 0.000 0.000 0.000 3/27000 580.0 1.161 1.161 1.013 0.000 0.000 0.000 3/27000 590.0 1.141 1.141 0.996 0.000 0.000 0.000 3/27000 600.0 1.122 1.122 0.980 0.000 0.000 0.000 3/27000 610.0 1.104 1.104 0.964 0.000 0.000 0.000 3/27000 620.0 1.087 1.087 0.949 0.000 0.000 0.000 3/27000 630.0 1.070 1.070 0.934 0.000 0.000 0.000 3/27000 640.0 1.053 1.053 0.920 0.000 0.000 0.000 3/27000 650.0 1.037 1.037 0.906 0.000 0.000 0.000 3/27000 660.0 1.021 1.021 0.892 0.000 0.000 0.000 3/27000 670.0 1.006 1.006 0.879 0.000 0.000 0.000 3/27000 680.0 0.992 0.992 0.866 0.000 0.000 0.000 3/27000 690.0 0.977 0.977 0.854 0.000 0.000 0.000 3/27000 700.0 0.963 0.963 0.842 0.000 0.000 0.000 3/27000 710.0 0.950 0.950 0.830 0.000 0.000 0.000 3/27000 720.0 0.937 0.937 0.819 0.000 0.000 0.000 3/27000 730.0 0.924 0.924 0.808 0.000 0.000 0.000 3/27000 740.0 0.912 0.912 0.797 0.000 0.000 0.000 3/27000 750.0 0.900 0.900 0.787 0.000 0.000 0.000 3/27000 760.0 0.888 0.888 0.776 0.000 0.000 0.000 3/27000 770.0 0.877 0.877 0.766 0.000 0.000 0.000 3/27000 780.0 0.865 0.865 0.757 0.000 0.000 0.000 3/27000 790.0 0.855 0.855 0.747 0.000 0.000 0.000 3/27000 800.0 0.844 0.844 0.738 0.000 0.000 0.000 3/27000 810.0 0.834 0.834 0.729 0.000 0.000 0.000 3/27000 820.0 0.823 0.823 0.720 0.000 0.000 0.000 3/27000 830.0 0.814 0.814 0.712 0.000 0.000 0.000 3/27000 840.0 0.804 0.804 0.703 0.000 0.000 0.000 3/27000 850.0 0.795 0.795 0.695 0.000 0.000 0.000 3/27000 860.0 0.785 0.785 0.687 0.000 0.000 0.000 3/27000 870.0 0.776 0.776 0.679 0.000 0.000 0.000 3/27000 880.0 0.768 0.768 0.672 0.000 0.000 0.000 3/27000 890.0 0.759 0.759 0.664 0.000 0.000 0.000 3/27000 900.0 0.751 0.751 0.657 0.000 0.000 0.000 3/27000 910.0 0.743 0.743 0.650 0.000 0.000 0.000 3/27000 920.0 0.734 0.734 0.643 0.000 0.000 0.000 3/27000 930.0 0.727 0.727 0.636 0.000 0.000 0.000 3/27000 940.0 0.719 0.719 0.629 0.000 0.000 0.000 3/27000 950.0 0.711 0.711 0.622 0.000 0.000 0.000 3/27000 960.0 0.704 0.704 0.616 0.000 0.000 0.000 3/27000 970.0 0.697 0.697 0.610 0.000 0.000 0.000 3/27000 980.0 0.690 0.690 0.604 0.000 0.000 0.000 3/27000 990.0 0.683 0.683 0.598 0.000 0.000 0.000 3/27000 1000.0 0.676 0.676 0.592 0.000 0.000 0.000 3/27000 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:45:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|