----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:21:34]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.326621980603861 0.000000000000000 0.000000000000000 b -3.663310990301930 6.345040759128402 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868071609999999 Atomic positions (fractional): *1 C 0.11809611275704 0.88190388724296 0.41665511331744 12.011 2 C 0.76380777448593 0.88190388724296 0.41665511331744 12.011 3 C 0.11809611275704 0.23619222551407 0.41665511331744 12.011 4 C 0.88190388724296 0.76380777448593 0.91665511331744 12.011 5 C 0.76380777448593 0.88190388724296 0.08334488668256 12.011 6 C 0.88190388724296 0.76380777448593 0.58334488668256 12.011 7 C 0.88190388724296 0.11809611275704 0.58334488668256 12.011 8 C 0.11809611275704 0.88190388724296 0.08334488668256 12.011 9 C 0.11809611275704 0.23619222551407 0.08334488668256 12.011 10 C 0.88190388724296 0.11809611275704 0.91665511331744 12.011 11 C 0.23619222551407 0.11809611275704 0.91665511331744 12.011 12 C 0.23619222551407 0.11809611275704 0.58334488668256 12.011 *13 N 0.80783374031357 0.61566748062714 0.86258282543380 14.007 14 N 0.19216625968643 0.38433251937286 0.36258282543380 14.007 15 N 0.61566748062714 0.80783374031357 0.36258282543380 14.007 16 N 0.19216625968643 0.80783374031357 0.36258282543380 14.007 17 N 0.61566748062714 0.80783374031357 0.13741717456620 14.007 18 N 0.80783374031357 0.61566748062714 0.63741717456620 14.007 19 N 0.80783374031357 0.19216625968643 0.63741717456620 14.007 20 N 0.19216625968643 0.80783374031357 0.13741717456620 14.007 21 N 0.19216625968643 0.38433251937286 0.13741717456620 14.007 22 N 0.80783374031357 0.19216625968643 0.86258282543380 14.007 23 N 0.38433251937286 0.19216625968643 0.86258282543380 14.007 24 N 0.38433251937286 0.19216625968643 0.63741717456620 14.007 *25 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 26 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 *27 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 28 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.326621980603861 0.000000000000000 0.000000000000000 b -3.663310990301930 6.345040759128402 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868071609999999 Atomic positions (fractional): *1 C 0.11809611275704 0.88190388724296 0.41665511331744 12.011 > 1 2 C 0.76380777448593 0.88190388724296 0.41665511331744 12.011 > 2 3 C 0.11809611275704 0.23619222551407 0.41665511331744 12.011 > 3 4 C 0.88190388724296 0.76380777448593 0.91665511331744 12.011 > 4 5 C 0.76380777448593 0.88190388724296 0.08334488668256 12.011 > 5 6 C 0.88190388724296 0.76380777448593 0.58334488668256 12.011 > 6 7 C 0.88190388724296 0.11809611275704 0.58334488668256 12.011 > 7 8 C 0.11809611275704 0.88190388724296 0.08334488668256 12.011 > 8 9 C 0.11809611275704 0.23619222551407 0.08334488668256 12.011 > 9 10 C 0.88190388724296 0.11809611275704 0.91665511331744 12.011 > 10 11 C 0.23619222551407 0.11809611275704 0.91665511331744 12.011 > 11 12 C 0.23619222551407 0.11809611275704 0.58334488668256 12.011 > 12 *13 N 0.80783374031357 0.61566748062714 0.86258282543380 14.007 > 13 14 N 0.19216625968643 0.38433251937286 0.36258282543380 14.007 > 14 15 N 0.61566748062714 0.80783374031357 0.36258282543380 14.007 > 15 16 N 0.19216625968643 0.80783374031357 0.36258282543380 14.007 > 16 17 N 0.61566748062714 0.80783374031357 0.13741717456620 14.007 > 17 18 N 0.80783374031357 0.61566748062714 0.63741717456620 14.007 > 18 19 N 0.80783374031357 0.19216625968643 0.63741717456620 14.007 > 19 20 N 0.19216625968643 0.80783374031357 0.13741717456620 14.007 > 20 21 N 0.19216625968643 0.38433251937286 0.13741717456620 14.007 > 21 22 N 0.80783374031357 0.19216625968643 0.86258282543380 14.007 > 22 23 N 0.38433251937286 0.19216625968643 0.86258282543380 14.007 > 23 24 N 0.38433251937286 0.19216625968643 0.63741717456620 14.007 > 24 *25 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 > 25 26 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 26 *27 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 > 27 28 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.653243961207721 0.000000000000000 0.000000000000000 b -7.326621980603860 12.690081518256804 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868071609999999 Atomic positions (fractional): *1 C 0.05904805637852 0.44095194362148 0.41665511331744 12.011 > 1 2 C 0.55904805637852 0.44095194362148 0.41665511331744 12.011 > 1 3 C 0.05904805637852 0.94095194362148 0.41665511331744 12.011 > 1 4 C 0.55904805637852 0.94095194362148 0.41665511331744 12.011 > 1 5 C 0.38190388724296 0.44095194362148 0.41665511331744 12.011 > 2 6 C 0.88190388724296 0.44095194362148 0.41665511331744 12.011 > 2 7 C 0.38190388724296 0.94095194362148 0.41665511331744 12.011 > 2 8 C 0.88190388724296 0.94095194362148 0.41665511331744 12.011 > 2 9 C 0.05904805637852 0.11809611275704 0.41665511331744 12.011 > 3 10 C 0.55904805637852 0.11809611275704 0.41665511331744 12.011 > 3 11 C 0.05904805637852 0.61809611275704 0.41665511331744 12.011 > 3 12 C 0.55904805637852 0.61809611275704 0.41665511331744 12.011 > 3 13 C 0.44095194362148 0.38190388724296 0.91665511331744 12.011 > 4 14 C 0.94095194362148 0.38190388724296 0.91665511331744 12.011 > 4 15 C 0.44095194362148 0.88190388724296 0.91665511331744 12.011 > 4 16 C 0.94095194362148 0.88190388724296 0.91665511331744 12.011 > 4 17 C 0.38190388724296 0.44095194362148 0.08334488668256 12.011 > 5 18 C 0.88190388724296 0.44095194362148 0.08334488668256 12.011 > 5 19 C 0.38190388724296 0.94095194362148 0.08334488668256 12.011 > 5 20 C 0.88190388724296 0.94095194362148 0.08334488668256 12.011 > 5 21 C 0.44095194362148 0.38190388724296 0.58334488668256 12.011 > 6 22 C 0.94095194362148 0.38190388724296 0.58334488668256 12.011 > 6 23 C 0.44095194362148 0.88190388724296 0.58334488668256 12.011 > 6 24 C 0.94095194362148 0.88190388724296 0.58334488668256 12.011 > 6 25 C 0.44095194362148 0.05904805637852 0.58334488668256 12.011 > 7 26 C 0.94095194362148 0.05904805637852 0.58334488668256 12.011 > 7 27 C 0.44095194362148 0.55904805637852 0.58334488668256 12.011 > 7 28 C 0.94095194362148 0.55904805637852 0.58334488668256 12.011 > 7 29 C 0.05904805637852 0.44095194362148 0.08334488668256 12.011 > 8 30 C 0.55904805637852 0.44095194362148 0.08334488668256 12.011 > 8 31 C 0.05904805637852 0.94095194362148 0.08334488668256 12.011 > 8 32 C 0.55904805637852 0.94095194362148 0.08334488668256 12.011 > 8 33 C 0.05904805637852 0.11809611275704 0.08334488668256 12.011 > 9 34 C 0.55904805637852 0.11809611275704 0.08334488668256 12.011 > 9 35 C 0.05904805637852 0.61809611275704 0.08334488668256 12.011 > 9 36 C 0.55904805637852 0.61809611275704 0.08334488668256 12.011 > 9 37 C 0.44095194362148 0.05904805637852 0.91665511331744 12.011 > 10 38 C 0.94095194362148 0.05904805637852 0.91665511331744 12.011 > 10 39 C 0.44095194362148 0.55904805637852 0.91665511331744 12.011 > 10 40 C 0.94095194362148 0.55904805637852 0.91665511331744 12.011 > 10 41 C 0.11809611275704 0.05904805637852 0.91665511331744 12.011 > 11 42 C 0.61809611275704 0.05904805637852 0.91665511331744 12.011 > 11 43 C 0.11809611275704 0.55904805637852 0.91665511331744 12.011 > 11 44 C 0.61809611275704 0.55904805637852 0.91665511331744 12.011 > 11 45 C 0.11809611275704 0.05904805637852 0.58334488668256 12.011 > 12 46 C 0.61809611275704 0.05904805637852 0.58334488668256 12.011 > 12 47 C 0.11809611275704 0.55904805637852 0.58334488668256 12.011 > 12 48 C 0.61809611275704 0.55904805637852 0.58334488668256 12.011 > 12 *49 N 0.40391687015679 0.30783374031357 0.86258282543380 14.007 > 13 50 N 0.90391687015679 0.30783374031357 0.86258282543380 14.007 > 13 51 N 0.40391687015679 0.80783374031357 0.86258282543380 14.007 > 13 52 N 0.90391687015679 0.80783374031357 0.86258282543380 14.007 > 13 53 N 0.09608312984322 0.19216625968643 0.36258282543380 14.007 > 14 54 N 0.59608312984321 0.19216625968643 0.36258282543380 14.007 > 14 55 N 0.09608312984322 0.69216625968643 0.36258282543380 14.007 > 14 56 N 0.59608312984321 0.69216625968643 0.36258282543380 14.007 > 14 57 N 0.30783374031357 0.40391687015679 0.36258282543380 14.007 > 15 58 N 0.80783374031357 0.40391687015679 0.36258282543380 14.007 > 15 59 N 0.30783374031357 0.90391687015679 0.36258282543380 14.007 > 15 60 N 0.80783374031357 0.90391687015679 0.36258282543380 14.007 > 15 61 N 0.09608312984322 0.40391687015679 0.36258282543380 14.007 > 16 62 N 0.59608312984321 0.40391687015679 0.36258282543380 14.007 > 16 63 N 0.09608312984322 0.90391687015679 0.36258282543380 14.007 > 16 64 N 0.59608312984321 0.90391687015679 0.36258282543380 14.007 > 16 65 N 0.30783374031357 0.40391687015679 0.13741717456620 14.007 > 17 66 N 0.80783374031357 0.40391687015679 0.13741717456620 14.007 > 17 67 N 0.30783374031357 0.90391687015679 0.13741717456620 14.007 > 17 68 N 0.80783374031357 0.90391687015679 0.13741717456620 14.007 > 17 69 N 0.40391687015679 0.30783374031357 0.63741717456620 14.007 > 18 70 N 0.90391687015679 0.30783374031357 0.63741717456620 14.007 > 18 71 N 0.40391687015679 0.80783374031357 0.63741717456620 14.007 > 18 72 N 0.90391687015679 0.80783374031357 0.63741717456620 14.007 > 18 73 N 0.40391687015679 0.09608312984322 0.63741717456620 14.007 > 19 74 N 0.90391687015679 0.09608312984322 0.63741717456620 14.007 > 19 75 N 0.40391687015679 0.59608312984321 0.63741717456620 14.007 > 19 76 N 0.90391687015679 0.59608312984321 0.63741717456620 14.007 > 19 77 N 0.09608312984322 0.40391687015679 0.13741717456620 14.007 > 20 78 N 0.59608312984321 0.40391687015679 0.13741717456620 14.007 > 20 79 N 0.09608312984322 0.90391687015679 0.13741717456620 14.007 > 20 80 N 0.59608312984321 0.90391687015679 0.13741717456620 14.007 > 20 81 N 0.09608312984322 0.19216625968643 0.13741717456620 14.007 > 21 82 N 0.59608312984321 0.19216625968643 0.13741717456620 14.007 > 21 83 N 0.09608312984322 0.69216625968643 0.13741717456620 14.007 > 21 84 N 0.59608312984321 0.69216625968643 0.13741717456620 14.007 > 21 85 N 0.40391687015679 0.09608312984322 0.86258282543380 14.007 > 22 86 N 0.90391687015679 0.09608312984322 0.86258282543380 14.007 > 22 87 N 0.40391687015679 0.59608312984321 0.86258282543380 14.007 > 22 88 N 0.90391687015679 0.59608312984321 0.86258282543380 14.007 > 22 89 N 0.19216625968643 0.09608312984322 0.86258282543380 14.007 > 23 90 N 0.69216625968643 0.09608312984322 0.86258282543380 14.007 > 23 91 N 0.19216625968643 0.59608312984321 0.86258282543380 14.007 > 23 92 N 0.69216625968643 0.59608312984321 0.86258282543380 14.007 > 23 93 N 0.19216625968643 0.09608312984322 0.63741717456620 14.007 > 24 94 N 0.69216625968643 0.09608312984322 0.63741717456620 14.007 > 24 95 N 0.19216625968643 0.59608312984321 0.63741717456620 14.007 > 24 96 N 0.69216625968643 0.59608312984321 0.63741717456620 14.007 > 24 *97 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 > 25 98 Co 0.50000000000000 0.00000000000000 0.50000000000000 58.933 > 25 99 Co 0.00000000000000 0.50000000000000 0.50000000000000 58.933 > 25 100 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 25 101 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 26 102 Co 0.50000000000000 0.00000000000000 0.00000000000000 58.933 > 26 103 Co 0.00000000000000 0.50000000000000 0.00000000000000 58.933 > 26 104 Co 0.50000000000000 0.50000000000000 0.00000000000000 58.933 > 26 *105 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 27 106 Er 0.83333333333333 0.16666666666667 0.75000000000000 167.259 > 27 107 Er 0.33333333333333 0.66666666666667 0.75000000000000 167.259 > 27 108 Er 0.83333333333333 0.66666666666667 0.75000000000000 167.259 > 27 109 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 28 110 Er 0.66666666666667 0.33333333333333 0.25000000000000 167.259 > 28 111 Er 0.16666666666667 0.83333333333333 0.25000000000000 167.259 > 28 112 Er 0.66666666666667 0.83333333333333 0.25000000000000 167.259 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4641614 0.0000000 0.0000000 -0.0000000 2.4641614 0.0000000 0.0000000 0.0000000 2.6445777 -------------------------- Born effective charges -------------------------- 1 C 0.9731722 -0.3428938 -0.4982850 -0.3428938 0.5772325 0.2876850 -0.5160617 0.2979484 0.8155071 2 C 0.9731722 0.3428938 0.4982850 0.3428938 0.5772325 0.2876850 0.5160617 0.2979484 0.8155071 3 C 0.3792627 0.0000000 -0.0000000 0.0000000 1.1711420 -0.5753700 0.0000000 -0.5958968 0.8155071 4 C 0.3792627 0.0000000 0.0000000 0.0000000 1.1711420 0.5753700 0.0000000 0.5958968 0.8155071 5 C 0.9731722 0.3428938 -0.4982850 0.3428938 0.5772325 -0.2876850 -0.5160617 -0.2979484 0.8155071 6 C 0.3792627 0.0000000 -0.0000000 0.0000000 1.1711420 -0.5753700 0.0000000 -0.5958968 0.8155071 7 C 0.9731722 -0.3428938 -0.4982850 -0.3428938 0.5772325 0.2876850 -0.5160617 0.2979484 0.8155071 8 C 0.9731722 -0.3428938 0.4982850 -0.3428938 0.5772325 -0.2876850 0.5160617 -0.2979484 0.8155071 9 C 0.3792627 0.0000000 0.0000000 0.0000000 1.1711420 0.5753700 0.0000000 0.5958968 0.8155071 10 C 0.9731722 -0.3428938 0.4982850 -0.3428938 0.5772325 -0.2876850 0.5160617 -0.2979484 0.8155071 11 C 0.9731722 0.3428938 -0.4982850 0.3428938 0.5772325 -0.2876850 -0.5160617 -0.2979484 0.8155071 12 C 0.9731722 0.3428938 0.4982850 0.3428938 0.5772325 0.2876850 0.5160617 0.2979484 0.8155071 13 N -0.3877503 -0.0000000 -0.0000000 0.0000000 -1.9594846 -1.0488490 0.0000000 -1.1078300 -1.3886583 14 N -0.3877503 -0.0000000 0.0000000 0.0000000 -1.9594846 1.0488490 0.0000000 1.1078300 -1.3886583 15 N -1.5665510 -0.6805809 -0.9083299 -0.6805809 -0.7806838 -0.5244245 -0.9594089 -0.5539150 -1.3886583 16 N -1.5665510 0.6805809 0.9083299 0.6805809 -0.7806838 -0.5244245 0.9594089 -0.5539150 -1.3886583 17 N -1.5665510 -0.6805809 0.9083299 -0.6805809 -0.7806838 0.5244245 0.9594089 0.5539150 -1.3886583 18 N -0.3877503 -0.0000000 0.0000000 0.0000000 -1.9594846 1.0488490 0.0000000 1.1078300 -1.3886583 19 N -1.5665510 0.6805809 0.9083299 0.6805809 -0.7806838 -0.5244245 0.9594089 -0.5539150 -1.3886583 20 N -1.5665510 0.6805809 -0.9083299 0.6805809 -0.7806838 0.5244245 -0.9594089 0.5539150 -1.3886583 21 N -0.3877503 -0.0000000 -0.0000000 0.0000000 -1.9594846 -1.0488490 0.0000000 -1.1078300 -1.3886583 22 N -1.5665510 0.6805809 -0.9083299 0.6805809 -0.7806838 0.5244245 -0.9594089 0.5539150 -1.3886583 23 N -1.5665510 -0.6805809 0.9083299 -0.6805809 -0.7806838 0.5244245 0.9594089 0.5539150 -1.3886583 24 N -1.5665510 -0.6805809 -0.9083299 -0.6805809 -0.7806838 -0.5244245 -0.9594089 -0.5539150 -1.3886583 25 Co -1.7041643 -0.0000000 0.0000000 0.0000000 -1.7041643 0.0000000 0.0000000 0.0000000 -1.7425051 26 Co -1.7041643 -0.0000000 0.0000000 0.0000000 -1.7041643 0.0000000 0.0000000 0.0000000 -1.7425051 27 Er 4.0946548 0.0000000 0.0000000 0.0000000 4.0946548 0.0000000 0.0000000 0.0000000 5.1814124 28 Er 4.0946548 0.0000000 0.0000000 0.0000000 4.0946548 0.0000000 0.0000000 0.0000000 5.1814124 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 681 Number of blocks in projector: 400 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: 311 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (681, 667), data: False |-- (110, 106), data: True |-- (260, 256), data: True |-- (311, 305), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.015 Solver_block: 100 / 160 - Time: 0.466 Solver_block: 160 / 160 - Time: 0.314 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.801 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yz) -0.00000000 (yz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 681 Number of blocks in projector: 400 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: 311 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (681, 667), data: False |-- (110, 106), data: True |-- (260, 256), data: True |-- (311, 305), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yz) -0.00000000 (yz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:21:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:21:44]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.326621980603861 0.000000000000000 0.000000000000000 b -3.663310990301930 6.345040759128402 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868071609999999 Atomic positions (fractional): 1 C 0.11809611275704 0.88190388724296 0.41665511331744 12.011 2 C 0.76380777448593 0.88190388724296 0.41665511331744 12.011 3 C 0.11809611275704 0.23619222551407 0.41665511331744 12.011 4 C 0.88190388724296 0.76380777448593 0.91665511331744 12.011 5 C 0.76380777448593 0.88190388724296 0.08334488668256 12.011 6 C 0.88190388724296 0.76380777448593 0.58334488668256 12.011 7 C 0.88190388724296 0.11809611275704 0.58334488668256 12.011 8 C 0.11809611275704 0.88190388724296 0.08334488668256 12.011 9 C 0.11809611275704 0.23619222551407 0.08334488668256 12.011 10 C 0.88190388724296 0.11809611275704 0.91665511331744 12.011 11 C 0.23619222551407 0.11809611275704 0.91665511331744 12.011 12 C 0.23619222551407 0.11809611275704 0.58334488668256 12.011 13 N 0.80783374031357 0.61566748062714 0.86258282543380 14.007 14 N 0.19216625968643 0.38433251937286 0.36258282543380 14.007 15 N 0.61566748062714 0.80783374031357 0.36258282543380 14.007 16 N 0.19216625968643 0.80783374031357 0.36258282543380 14.007 17 N 0.61566748062714 0.80783374031357 0.13741717456620 14.007 18 N 0.80783374031357 0.61566748062714 0.63741717456620 14.007 19 N 0.80783374031357 0.19216625968643 0.63741717456620 14.007 20 N 0.19216625968643 0.80783374031357 0.13741717456620 14.007 21 N 0.19216625968643 0.38433251937286 0.13741717456620 14.007 22 N 0.80783374031357 0.19216625968643 0.86258282543380 14.007 23 N 0.38433251937286 0.19216625968643 0.86258282543380 14.007 24 N 0.38433251937286 0.19216625968643 0.63741717456620 14.007 25 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 26 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 27 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 28 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.653243961207721 0.000000000000000 0.000000000000000 b -7.326621980603860 12.690081518256804 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868071609999999 Atomic positions (fractional): 1 C 0.05904805637852 0.44095194362148 0.41665511331744 12.011 > 1 2 C 0.55904805637852 0.44095194362148 0.41665511331744 12.011 > 1 3 C 0.05904805637852 0.94095194362148 0.41665511331744 12.011 > 1 4 C 0.55904805637852 0.94095194362148 0.41665511331744 12.011 > 1 5 C 0.38190388724296 0.44095194362148 0.41665511331744 12.011 > 5 6 C 0.88190388724296 0.44095194362148 0.41665511331744 12.011 > 5 7 C 0.38190388724296 0.94095194362148 0.41665511331744 12.011 > 5 8 C 0.88190388724296 0.94095194362148 0.41665511331744 12.011 > 5 9 C 0.05904805637852 0.11809611275704 0.41665511331744 12.011 > 9 10 C 0.55904805637852 0.11809611275704 0.41665511331744 12.011 > 9 11 C 0.05904805637852 0.61809611275704 0.41665511331744 12.011 > 9 12 C 0.55904805637852 0.61809611275704 0.41665511331744 12.011 > 9 13 C 0.44095194362148 0.38190388724296 0.91665511331744 12.011 > 13 14 C 0.94095194362148 0.38190388724296 0.91665511331744 12.011 > 13 15 C 0.44095194362148 0.88190388724296 0.91665511331744 12.011 > 13 16 C 0.94095194362148 0.88190388724296 0.91665511331744 12.011 > 13 17 C 0.38190388724296 0.44095194362148 0.08334488668256 12.011 > 17 18 C 0.88190388724296 0.44095194362148 0.08334488668256 12.011 > 17 19 C 0.38190388724296 0.94095194362148 0.08334488668256 12.011 > 17 20 C 0.88190388724296 0.94095194362148 0.08334488668256 12.011 > 17 21 C 0.44095194362148 0.38190388724296 0.58334488668256 12.011 > 21 22 C 0.94095194362148 0.38190388724296 0.58334488668256 12.011 > 21 23 C 0.44095194362148 0.88190388724296 0.58334488668256 12.011 > 21 24 C 0.94095194362148 0.88190388724296 0.58334488668256 12.011 > 21 25 C 0.44095194362148 0.05904805637852 0.58334488668256 12.011 > 25 26 C 0.94095194362148 0.05904805637852 0.58334488668256 12.011 > 25 27 C 0.44095194362148 0.55904805637852 0.58334488668256 12.011 > 25 28 C 0.94095194362148 0.55904805637852 0.58334488668256 12.011 > 25 29 C 0.05904805637852 0.44095194362148 0.08334488668256 12.011 > 29 30 C 0.55904805637852 0.44095194362148 0.08334488668256 12.011 > 29 31 C 0.05904805637852 0.94095194362148 0.08334488668256 12.011 > 29 32 C 0.55904805637852 0.94095194362148 0.08334488668256 12.011 > 29 33 C 0.05904805637852 0.11809611275704 0.08334488668256 12.011 > 33 34 C 0.55904805637852 0.11809611275704 0.08334488668256 12.011 > 33 35 C 0.05904805637852 0.61809611275704 0.08334488668256 12.011 > 33 36 C 0.55904805637852 0.61809611275704 0.08334488668256 12.011 > 33 37 C 0.44095194362148 0.05904805637852 0.91665511331744 12.011 > 37 38 C 0.94095194362148 0.05904805637852 0.91665511331744 12.011 > 37 39 C 0.44095194362148 0.55904805637852 0.91665511331744 12.011 > 37 40 C 0.94095194362148 0.55904805637852 0.91665511331744 12.011 > 37 41 C 0.11809611275704 0.05904805637852 0.91665511331744 12.011 > 41 42 C 0.61809611275704 0.05904805637852 0.91665511331744 12.011 > 41 43 C 0.11809611275704 0.55904805637852 0.91665511331744 12.011 > 41 44 C 0.61809611275704 0.55904805637852 0.91665511331744 12.011 > 41 45 C 0.11809611275704 0.05904805637852 0.58334488668256 12.011 > 45 46 C 0.61809611275704 0.05904805637852 0.58334488668256 12.011 > 45 47 C 0.11809611275704 0.55904805637852 0.58334488668256 12.011 > 45 48 C 0.61809611275704 0.55904805637852 0.58334488668256 12.011 > 45 49 N 0.40391687015679 0.30783374031357 0.86258282543380 14.007 > 49 50 N 0.90391687015679 0.30783374031357 0.86258282543380 14.007 > 49 51 N 0.40391687015679 0.80783374031357 0.86258282543380 14.007 > 49 52 N 0.90391687015679 0.80783374031357 0.86258282543380 14.007 > 49 53 N 0.09608312984322 0.19216625968643 0.36258282543380 14.007 > 53 54 N 0.59608312984321 0.19216625968643 0.36258282543380 14.007 > 53 55 N 0.09608312984322 0.69216625968643 0.36258282543380 14.007 > 53 56 N 0.59608312984321 0.69216625968643 0.36258282543380 14.007 > 53 57 N 0.30783374031357 0.40391687015679 0.36258282543380 14.007 > 57 58 N 0.80783374031357 0.40391687015679 0.36258282543380 14.007 > 57 59 N 0.30783374031357 0.90391687015679 0.36258282543380 14.007 > 57 60 N 0.80783374031357 0.90391687015679 0.36258282543380 14.007 > 57 61 N 0.09608312984322 0.40391687015679 0.36258282543380 14.007 > 61 62 N 0.59608312984321 0.40391687015679 0.36258282543380 14.007 > 61 63 N 0.09608312984322 0.90391687015679 0.36258282543380 14.007 > 61 64 N 0.59608312984321 0.90391687015679 0.36258282543380 14.007 > 61 65 N 0.30783374031357 0.40391687015679 0.13741717456620 14.007 > 65 66 N 0.80783374031357 0.40391687015679 0.13741717456620 14.007 > 65 67 N 0.30783374031357 0.90391687015679 0.13741717456620 14.007 > 65 68 N 0.80783374031357 0.90391687015679 0.13741717456620 14.007 > 65 69 N 0.40391687015679 0.30783374031357 0.63741717456620 14.007 > 69 70 N 0.90391687015679 0.30783374031357 0.63741717456620 14.007 > 69 71 N 0.40391687015679 0.80783374031357 0.63741717456620 14.007 > 69 72 N 0.90391687015679 0.80783374031357 0.63741717456620 14.007 > 69 73 N 0.40391687015679 0.09608312984322 0.63741717456620 14.007 > 73 74 N 0.90391687015679 0.09608312984322 0.63741717456620 14.007 > 73 75 N 0.40391687015679 0.59608312984321 0.63741717456620 14.007 > 73 76 N 0.90391687015679 0.59608312984321 0.63741717456620 14.007 > 73 77 N 0.09608312984322 0.40391687015679 0.13741717456620 14.007 > 77 78 N 0.59608312984321 0.40391687015679 0.13741717456620 14.007 > 77 79 N 0.09608312984322 0.90391687015679 0.13741717456620 14.007 > 77 80 N 0.59608312984321 0.90391687015679 0.13741717456620 14.007 > 77 81 N 0.09608312984322 0.19216625968643 0.13741717456620 14.007 > 81 82 N 0.59608312984321 0.19216625968643 0.13741717456620 14.007 > 81 83 N 0.09608312984322 0.69216625968643 0.13741717456620 14.007 > 81 84 N 0.59608312984321 0.69216625968643 0.13741717456620 14.007 > 81 85 N 0.40391687015679 0.09608312984322 0.86258282543380 14.007 > 85 86 N 0.90391687015679 0.09608312984322 0.86258282543380 14.007 > 85 87 N 0.40391687015679 0.59608312984321 0.86258282543380 14.007 > 85 88 N 0.90391687015679 0.59608312984321 0.86258282543380 14.007 > 85 89 N 0.19216625968643 0.09608312984322 0.86258282543380 14.007 > 89 90 N 0.69216625968643 0.09608312984322 0.86258282543380 14.007 > 89 91 N 0.19216625968643 0.59608312984321 0.86258282543380 14.007 > 89 92 N 0.69216625968643 0.59608312984321 0.86258282543380 14.007 > 89 93 N 0.19216625968643 0.09608312984322 0.63741717456620 14.007 > 93 94 N 0.69216625968643 0.09608312984322 0.63741717456620 14.007 > 93 95 N 0.19216625968643 0.59608312984321 0.63741717456620 14.007 > 93 96 N 0.69216625968643 0.59608312984321 0.63741717456620 14.007 > 93 97 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 > 97 98 Co 0.50000000000000 0.00000000000000 0.50000000000000 58.933 > 97 99 Co 0.00000000000000 0.50000000000000 0.50000000000000 58.933 > 97 100 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 97 101 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 101 102 Co 0.50000000000000 0.00000000000000 0.00000000000000 58.933 > 101 103 Co 0.00000000000000 0.50000000000000 0.00000000000000 58.933 > 101 104 Co 0.50000000000000 0.50000000000000 0.00000000000000 58.933 > 101 105 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 105 106 Er 0.83333333333333 0.16666666666667 0.75000000000000 167.259 > 105 107 Er 0.33333333333333 0.66666666666667 0.75000000000000 167.259 > 105 108 Er 0.83333333333333 0.66666666666667 0.75000000000000 167.259 > 105 109 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 109 110 Er 0.66666666666667 0.33333333333333 0.25000000000000 167.259 > 109 111 Er 0.16666666666667 0.83333333333333 0.25000000000000 167.259 > 109 112 Er 0.66666666666667 0.83333333333333 0.25000000000000 167.259 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4641614 0.0000000 0.0000000 -0.0000000 2.4641614 0.0000000 0.0000000 0.0000000 2.6445777 -------------------------- Born effective charges -------------------------- 1 C 0.9731722 -0.3428938 -0.4982850 -0.3428938 0.5772325 0.2876850 -0.5160617 0.2979484 0.8155071 2 C 0.9731722 0.3428938 0.4982850 0.3428938 0.5772325 0.2876850 0.5160617 0.2979484 0.8155071 3 C 0.3792627 0.0000000 -0.0000000 0.0000000 1.1711420 -0.5753700 0.0000000 -0.5958968 0.8155071 4 C 0.3792627 0.0000000 0.0000000 0.0000000 1.1711420 0.5753700 0.0000000 0.5958968 0.8155071 5 C 0.9731722 0.3428938 -0.4982850 0.3428938 0.5772325 -0.2876850 -0.5160617 -0.2979484 0.8155071 6 C 0.3792627 0.0000000 -0.0000000 0.0000000 1.1711420 -0.5753700 0.0000000 -0.5958968 0.8155071 7 C 0.9731722 -0.3428938 -0.4982850 -0.3428938 0.5772325 0.2876850 -0.5160617 0.2979484 0.8155071 8 C 0.9731722 -0.3428938 0.4982850 -0.3428938 0.5772325 -0.2876850 0.5160617 -0.2979484 0.8155071 9 C 0.3792627 0.0000000 0.0000000 0.0000000 1.1711420 0.5753700 0.0000000 0.5958968 0.8155071 10 C 0.9731722 -0.3428938 0.4982850 -0.3428938 0.5772325 -0.2876850 0.5160617 -0.2979484 0.8155071 11 C 0.9731722 0.3428938 -0.4982850 0.3428938 0.5772325 -0.2876850 -0.5160617 -0.2979484 0.8155071 12 C 0.9731722 0.3428938 0.4982850 0.3428938 0.5772325 0.2876850 0.5160617 0.2979484 0.8155071 13 N -0.3877503 -0.0000000 -0.0000000 0.0000000 -1.9594846 -1.0488490 0.0000000 -1.1078300 -1.3886583 14 N -0.3877503 -0.0000000 0.0000000 0.0000000 -1.9594846 1.0488490 0.0000000 1.1078300 -1.3886583 15 N -1.5665510 -0.6805809 -0.9083299 -0.6805809 -0.7806838 -0.5244245 -0.9594089 -0.5539150 -1.3886583 16 N -1.5665510 0.6805809 0.9083299 0.6805809 -0.7806838 -0.5244245 0.9594089 -0.5539150 -1.3886583 17 N -1.5665510 -0.6805809 0.9083299 -0.6805809 -0.7806838 0.5244245 0.9594089 0.5539150 -1.3886583 18 N -0.3877503 -0.0000000 0.0000000 0.0000000 -1.9594846 1.0488490 0.0000000 1.1078300 -1.3886583 19 N -1.5665510 0.6805809 0.9083299 0.6805809 -0.7806838 -0.5244245 0.9594089 -0.5539150 -1.3886583 20 N -1.5665510 0.6805809 -0.9083299 0.6805809 -0.7806838 0.5244245 -0.9594089 0.5539150 -1.3886583 21 N -0.3877503 -0.0000000 -0.0000000 0.0000000 -1.9594846 -1.0488490 0.0000000 -1.1078300 -1.3886583 22 N -1.5665510 0.6805809 -0.9083299 0.6805809 -0.7806838 0.5244245 -0.9594089 0.5539150 -1.3886583 23 N -1.5665510 -0.6805809 0.9083299 -0.6805809 -0.7806838 0.5244245 0.9594089 0.5539150 -1.3886583 24 N -1.5665510 -0.6805809 -0.9083299 -0.6805809 -0.7806838 -0.5244245 -0.9594089 -0.5539150 -1.3886583 25 Co -1.7041643 -0.0000000 0.0000000 0.0000000 -1.7041643 0.0000000 0.0000000 0.0000000 -1.7425051 26 Co -1.7041643 -0.0000000 0.0000000 0.0000000 -1.7041643 0.0000000 0.0000000 0.0000000 -1.7425051 27 Er 4.0946548 0.0000000 0.0000000 0.0000000 4.0946548 0.0000000 0.0000000 0.0000000 5.1814124 28 Er 4.0946548 0.0000000 0.0000000 0.0000000 4.0946548 0.0000000 0.0000000 0.0000000 5.1814124 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 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[ 105, 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: -0.00000844 (yyy) -0.00000844 (yyy) -0.00000844 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000051 (zy) 0.00000051 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:21:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:21:57]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.326621980603861 0.000000000000000 0.000000000000000 b -3.663310990301930 6.345040759128402 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868071609999999 Atomic positions (fractional): 1 C 0.11809611275704 0.88190388724296 0.41665511331744 12.011 2 C 0.76380777448593 0.88190388724296 0.41665511331744 12.011 3 C 0.11809611275704 0.23619222551407 0.41665511331744 12.011 4 C 0.88190388724296 0.76380777448593 0.91665511331744 12.011 5 C 0.76380777448593 0.88190388724296 0.08334488668256 12.011 6 C 0.88190388724296 0.76380777448593 0.58334488668256 12.011 7 C 0.88190388724296 0.11809611275704 0.58334488668256 12.011 8 C 0.11809611275704 0.88190388724296 0.08334488668256 12.011 9 C 0.11809611275704 0.23619222551407 0.08334488668256 12.011 10 C 0.88190388724296 0.11809611275704 0.91665511331744 12.011 11 C 0.23619222551407 0.11809611275704 0.91665511331744 12.011 12 C 0.23619222551407 0.11809611275704 0.58334488668256 12.011 13 N 0.80783374031357 0.61566748062714 0.86258282543380 14.007 14 N 0.19216625968643 0.38433251937286 0.36258282543380 14.007 15 N 0.61566748062714 0.80783374031357 0.36258282543380 14.007 16 N 0.19216625968643 0.80783374031357 0.36258282543380 14.007 17 N 0.61566748062714 0.80783374031357 0.13741717456620 14.007 18 N 0.80783374031357 0.61566748062714 0.63741717456620 14.007 19 N 0.80783374031357 0.19216625968643 0.63741717456620 14.007 20 N 0.19216625968643 0.80783374031357 0.13741717456620 14.007 21 N 0.19216625968643 0.38433251937286 0.13741717456620 14.007 22 N 0.80783374031357 0.19216625968643 0.86258282543380 14.007 23 N 0.38433251937286 0.19216625968643 0.86258282543380 14.007 24 N 0.38433251937286 0.19216625968643 0.63741717456620 14.007 25 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 26 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 27 Er 0.66666666666667 0.33333333333333 0.75000000000000 167.259 28 Er 0.33333333333333 0.66666666666667 0.25000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.653243961207721 0.000000000000000 0.000000000000000 b -7.326621980603860 12.690081518256804 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868071609999999 Atomic positions (fractional): 1 C 0.05904805637852 0.44095194362148 0.41665511331744 12.011 > 1 2 C 0.55904805637852 0.44095194362148 0.41665511331744 12.011 > 1 3 C 0.05904805637852 0.94095194362148 0.41665511331744 12.011 > 1 4 C 0.55904805637852 0.94095194362148 0.41665511331744 12.011 > 1 5 C 0.38190388724296 0.44095194362148 0.41665511331744 12.011 > 5 6 C 0.88190388724296 0.44095194362148 0.41665511331744 12.011 > 5 7 C 0.38190388724296 0.94095194362148 0.41665511331744 12.011 > 5 8 C 0.88190388724296 0.94095194362148 0.41665511331744 12.011 > 5 9 C 0.05904805637852 0.11809611275704 0.41665511331744 12.011 > 9 10 C 0.55904805637852 0.11809611275704 0.41665511331744 12.011 > 9 11 C 0.05904805637852 0.61809611275704 0.41665511331744 12.011 > 9 12 C 0.55904805637852 0.61809611275704 0.41665511331744 12.011 > 9 13 C 0.44095194362148 0.38190388724296 0.91665511331744 12.011 > 13 14 C 0.94095194362148 0.38190388724296 0.91665511331744 12.011 > 13 15 C 0.44095194362148 0.88190388724296 0.91665511331744 12.011 > 13 16 C 0.94095194362148 0.88190388724296 0.91665511331744 12.011 > 13 17 C 0.38190388724296 0.44095194362148 0.08334488668256 12.011 > 17 18 C 0.88190388724296 0.44095194362148 0.08334488668256 12.011 > 17 19 C 0.38190388724296 0.94095194362148 0.08334488668256 12.011 > 17 20 C 0.88190388724296 0.94095194362148 0.08334488668256 12.011 > 17 21 C 0.44095194362148 0.38190388724296 0.58334488668256 12.011 > 21 22 C 0.94095194362148 0.38190388724296 0.58334488668256 12.011 > 21 23 C 0.44095194362148 0.88190388724296 0.58334488668256 12.011 > 21 24 C 0.94095194362148 0.88190388724296 0.58334488668256 12.011 > 21 25 C 0.44095194362148 0.05904805637852 0.58334488668256 12.011 > 25 26 C 0.94095194362148 0.05904805637852 0.58334488668256 12.011 > 25 27 C 0.44095194362148 0.55904805637852 0.58334488668256 12.011 > 25 28 C 0.94095194362148 0.55904805637852 0.58334488668256 12.011 > 25 29 C 0.05904805637852 0.44095194362148 0.08334488668256 12.011 > 29 30 C 0.55904805637852 0.44095194362148 0.08334488668256 12.011 > 29 31 C 0.05904805637852 0.94095194362148 0.08334488668256 12.011 > 29 32 C 0.55904805637852 0.94095194362148 0.08334488668256 12.011 > 29 33 C 0.05904805637852 0.11809611275704 0.08334488668256 12.011 > 33 34 C 0.55904805637852 0.11809611275704 0.08334488668256 12.011 > 33 35 C 0.05904805637852 0.61809611275704 0.08334488668256 12.011 > 33 36 C 0.55904805637852 0.61809611275704 0.08334488668256 12.011 > 33 37 C 0.44095194362148 0.05904805637852 0.91665511331744 12.011 > 37 38 C 0.94095194362148 0.05904805637852 0.91665511331744 12.011 > 37 39 C 0.44095194362148 0.55904805637852 0.91665511331744 12.011 > 37 40 C 0.94095194362148 0.55904805637852 0.91665511331744 12.011 > 37 41 C 0.11809611275704 0.05904805637852 0.91665511331744 12.011 > 41 42 C 0.61809611275704 0.05904805637852 0.91665511331744 12.011 > 41 43 C 0.11809611275704 0.55904805637852 0.91665511331744 12.011 > 41 44 C 0.61809611275704 0.55904805637852 0.91665511331744 12.011 > 41 45 C 0.11809611275704 0.05904805637852 0.58334488668256 12.011 > 45 46 C 0.61809611275704 0.05904805637852 0.58334488668256 12.011 > 45 47 C 0.11809611275704 0.55904805637852 0.58334488668256 12.011 > 45 48 C 0.61809611275704 0.55904805637852 0.58334488668256 12.011 > 45 49 N 0.40391687015679 0.30783374031357 0.86258282543380 14.007 > 49 50 N 0.90391687015679 0.30783374031357 0.86258282543380 14.007 > 49 51 N 0.40391687015679 0.80783374031357 0.86258282543380 14.007 > 49 52 N 0.90391687015679 0.80783374031357 0.86258282543380 14.007 > 49 53 N 0.09608312984322 0.19216625968643 0.36258282543380 14.007 > 53 54 N 0.59608312984321 0.19216625968643 0.36258282543380 14.007 > 53 55 N 0.09608312984322 0.69216625968643 0.36258282543380 14.007 > 53 56 N 0.59608312984321 0.69216625968643 0.36258282543380 14.007 > 53 57 N 0.30783374031357 0.40391687015679 0.36258282543380 14.007 > 57 58 N 0.80783374031357 0.40391687015679 0.36258282543380 14.007 > 57 59 N 0.30783374031357 0.90391687015679 0.36258282543380 14.007 > 57 60 N 0.80783374031357 0.90391687015679 0.36258282543380 14.007 > 57 61 N 0.09608312984322 0.40391687015679 0.36258282543380 14.007 > 61 62 N 0.59608312984321 0.40391687015679 0.36258282543380 14.007 > 61 63 N 0.09608312984322 0.90391687015679 0.36258282543380 14.007 > 61 64 N 0.59608312984321 0.90391687015679 0.36258282543380 14.007 > 61 65 N 0.30783374031357 0.40391687015679 0.13741717456620 14.007 > 65 66 N 0.80783374031357 0.40391687015679 0.13741717456620 14.007 > 65 67 N 0.30783374031357 0.90391687015679 0.13741717456620 14.007 > 65 68 N 0.80783374031357 0.90391687015679 0.13741717456620 14.007 > 65 69 N 0.40391687015679 0.30783374031357 0.63741717456620 14.007 > 69 70 N 0.90391687015679 0.30783374031357 0.63741717456620 14.007 > 69 71 N 0.40391687015679 0.80783374031357 0.63741717456620 14.007 > 69 72 N 0.90391687015679 0.80783374031357 0.63741717456620 14.007 > 69 73 N 0.40391687015679 0.09608312984322 0.63741717456620 14.007 > 73 74 N 0.90391687015679 0.09608312984322 0.63741717456620 14.007 > 73 75 N 0.40391687015679 0.59608312984321 0.63741717456620 14.007 > 73 76 N 0.90391687015679 0.59608312984321 0.63741717456620 14.007 > 73 77 N 0.09608312984322 0.40391687015679 0.13741717456620 14.007 > 77 78 N 0.59608312984321 0.40391687015679 0.13741717456620 14.007 > 77 79 N 0.09608312984322 0.90391687015679 0.13741717456620 14.007 > 77 80 N 0.59608312984321 0.90391687015679 0.13741717456620 14.007 > 77 81 N 0.09608312984322 0.19216625968643 0.13741717456620 14.007 > 81 82 N 0.59608312984321 0.19216625968643 0.13741717456620 14.007 > 81 83 N 0.09608312984322 0.69216625968643 0.13741717456620 14.007 > 81 84 N 0.59608312984321 0.69216625968643 0.13741717456620 14.007 > 81 85 N 0.40391687015679 0.09608312984322 0.86258282543380 14.007 > 85 86 N 0.90391687015679 0.09608312984322 0.86258282543380 14.007 > 85 87 N 0.40391687015679 0.59608312984321 0.86258282543380 14.007 > 85 88 N 0.90391687015679 0.59608312984321 0.86258282543380 14.007 > 85 89 N 0.19216625968643 0.09608312984322 0.86258282543380 14.007 > 89 90 N 0.69216625968643 0.09608312984322 0.86258282543380 14.007 > 89 91 N 0.19216625968643 0.59608312984321 0.86258282543380 14.007 > 89 92 N 0.69216625968643 0.59608312984321 0.86258282543380 14.007 > 89 93 N 0.19216625968643 0.09608312984322 0.63741717456620 14.007 > 93 94 N 0.69216625968643 0.09608312984322 0.63741717456620 14.007 > 93 95 N 0.19216625968643 0.59608312984321 0.63741717456620 14.007 > 93 96 N 0.69216625968643 0.59608312984321 0.63741717456620 14.007 > 93 97 Co 0.00000000000000 0.00000000000000 0.50000000000000 58.933 > 97 98 Co 0.50000000000000 0.00000000000000 0.50000000000000 58.933 > 97 99 Co 0.00000000000000 0.50000000000000 0.50000000000000 58.933 > 97 100 Co 0.50000000000000 0.50000000000000 0.50000000000000 58.933 > 97 101 Co 0.00000000000000 0.00000000000000 0.00000000000000 58.933 > 101 102 Co 0.50000000000000 0.00000000000000 0.00000000000000 58.933 > 101 103 Co 0.00000000000000 0.50000000000000 0.00000000000000 58.933 > 101 104 Co 0.50000000000000 0.50000000000000 0.00000000000000 58.933 > 101 105 Er 0.33333333333333 0.16666666666667 0.75000000000000 167.259 > 105 106 Er 0.83333333333333 0.16666666666667 0.75000000000000 167.259 > 105 107 Er 0.33333333333333 0.66666666666667 0.75000000000000 167.259 > 105 108 Er 0.83333333333333 0.66666666666667 0.75000000000000 167.259 > 105 109 Er 0.16666666666667 0.33333333333333 0.25000000000000 167.259 > 109 110 Er 0.66666666666667 0.33333333333333 0.25000000000000 167.259 > 109 111 Er 0.16666666666667 0.83333333333333 0.25000000000000 167.259 > 109 112 Er 0.66666666666667 0.83333333333333 0.25000000000000 167.259 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4641614 0.0000000 0.0000000 -0.0000000 2.4641614 0.0000000 0.0000000 0.0000000 2.6445777 -------------------------- Born effective charges -------------------------- 1 C 0.9731722 -0.3428938 -0.4982850 -0.3428938 0.5772325 0.2876850 -0.5160617 0.2979484 0.8155071 2 C 0.9731722 0.3428938 0.4982850 0.3428938 0.5772325 0.2876850 0.5160617 0.2979484 0.8155071 3 C 0.3792627 0.0000000 -0.0000000 0.0000000 1.1711420 -0.5753700 0.0000000 -0.5958968 0.8155071 4 C 0.3792627 0.0000000 0.0000000 0.0000000 1.1711420 0.5753700 0.0000000 0.5958968 0.8155071 5 C 0.9731722 0.3428938 -0.4982850 0.3428938 0.5772325 -0.2876850 -0.5160617 -0.2979484 0.8155071 6 C 0.3792627 0.0000000 -0.0000000 0.0000000 1.1711420 -0.5753700 0.0000000 -0.5958968 0.8155071 7 C 0.9731722 -0.3428938 -0.4982850 -0.3428938 0.5772325 0.2876850 -0.5160617 0.2979484 0.8155071 8 C 0.9731722 -0.3428938 0.4982850 -0.3428938 0.5772325 -0.2876850 0.5160617 -0.2979484 0.8155071 9 C 0.3792627 0.0000000 0.0000000 0.0000000 1.1711420 0.5753700 0.0000000 0.5958968 0.8155071 10 C 0.9731722 -0.3428938 0.4982850 -0.3428938 0.5772325 -0.2876850 0.5160617 -0.2979484 0.8155071 11 C 0.9731722 0.3428938 -0.4982850 0.3428938 0.5772325 -0.2876850 -0.5160617 -0.2979484 0.8155071 12 C 0.9731722 0.3428938 0.4982850 0.3428938 0.5772325 0.2876850 0.5160617 0.2979484 0.8155071 13 N -0.3877503 -0.0000000 -0.0000000 0.0000000 -1.9594846 -1.0488490 0.0000000 -1.1078300 -1.3886583 14 N -0.3877503 -0.0000000 0.0000000 0.0000000 -1.9594846 1.0488490 0.0000000 1.1078300 -1.3886583 15 N -1.5665510 -0.6805809 -0.9083299 -0.6805809 -0.7806838 -0.5244245 -0.9594089 -0.5539150 -1.3886583 16 N -1.5665510 0.6805809 0.9083299 0.6805809 -0.7806838 -0.5244245 0.9594089 -0.5539150 -1.3886583 17 N -1.5665510 -0.6805809 0.9083299 -0.6805809 -0.7806838 0.5244245 0.9594089 0.5539150 -1.3886583 18 N -0.3877503 -0.0000000 0.0000000 0.0000000 -1.9594846 1.0488490 0.0000000 1.1078300 -1.3886583 19 N -1.5665510 0.6805809 0.9083299 0.6805809 -0.7806838 -0.5244245 0.9594089 -0.5539150 -1.3886583 20 N -1.5665510 0.6805809 -0.9083299 0.6805809 -0.7806838 0.5244245 -0.9594089 0.5539150 -1.3886583 21 N -0.3877503 -0.0000000 -0.0000000 0.0000000 -1.9594846 -1.0488490 0.0000000 -1.1078300 -1.3886583 22 N -1.5665510 0.6805809 -0.9083299 0.6805809 -0.7806838 0.5244245 -0.9594089 0.5539150 -1.3886583 23 N -1.5665510 -0.6805809 0.9083299 -0.6805809 -0.7806838 0.5244245 0.9594089 0.5539150 -1.3886583 24 N -1.5665510 -0.6805809 -0.9083299 -0.6805809 -0.7806838 -0.5244245 -0.9594089 -0.5539150 -1.3886583 25 Co -1.7041643 -0.0000000 0.0000000 0.0000000 -1.7041643 0.0000000 0.0000000 0.0000000 -1.7425051 26 Co -1.7041643 -0.0000000 0.0000000 0.0000000 -1.7041643 0.0000000 0.0000000 0.0000000 -1.7425051 27 Er 4.0946548 0.0000000 0.0000000 0.0000000 4.0946548 0.0000000 0.0000000 0.0000000 5.1814124 28 Er 4.0946548 0.0000000 0.0000000 0.0000000 4.0946548 0.0000000 0.0000000 0.0000000 5.1814124 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000844 (yyy) -0.00000844 (yyy) -0.00000844 (yyy) Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 4 ] 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: 0.49, Number of G-points: 313, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 30 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 1.458 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.424 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 10.669 ( 0.000 0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 10.711 ( 0.000 0.000 0.000) 0.000 10.711 ( 0.000 0.000 0.000) 0.000 10.963 ( 0.000 0.000 0.000) 0.000 10.963 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.569 ( 0.000 0.000 0.000) 0.000 13.569 ( 0.000 0.000 0.000) 0.000 13.572 ( 0.000 0.000 0.000) 0.000 13.685 ( 0.000 0.000 0.000) 0.000 13.685 ( 0.000 0.000 0.000) 0.000 14.674 ( 0.000 0.000 0.000) 0.000 14.674 ( 0.000 0.000 0.000) 0.000 14.698 ( 0.000 0.000 0.000) 0.000 14.819 ( 0.000 0.000 0.000) 0.000 14.819 ( 0.000 0.000 0.000) 0.000 14.832 ( 0.000 0.000 0.000) 0.000 14.832 ( 0.000 0.000 0.000) 0.000 14.838 ( 0.000 0.000 0.000) 0.000 14.873 ( 0.000 0.000 0.000) 0.000 14.873 ( 0.000 0.000 0.000) 0.000 14.949 ( 0.000 0.000 0.000) 0.000 15.333 ( 0.000 0.000 0.000) 0.000 15.946 ( 0.000 0.000 0.000) 0.000 15.946 ( 0.000 0.000 0.000) 0.000 16.106 ( 0.000 0.000 0.000) 0.000 16.106 ( 0.000 0.000 0.000) 0.000 16.239 ( 0.000 0.000 0.000) 0.000 16.570 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 18.407 ( 0.000 0.000 0.000) 0.000 18.453 ( 0.000 0.000 0.000) 0.000 18.453 ( 0.000 0.000 0.000) 0.000 18.560 ( 0.000 0.000 0.000) 0.000 65.640 ( 0.000 0.000 0.000) 0.000 65.640 ( 0.000 0.000 0.000) 0.000 65.687 ( 0.000 0.000 0.000) 0.000 65.716 ( 0.000 0.000 0.000) 0.000 65.716 ( 0.000 0.000 0.000) 0.000 65.895 ( 0.000 0.000 0.000) 0.000 65.895 ( 0.000 0.000 0.000) 0.000 65.995 ( 0.000 0.000 0.000) 0.000 65.995 ( 0.000 0.000 0.000) 0.000 66.400 ( 0.000 0.000 0.000) 0.000 67.469 ( 0.000 0.000 0.000) 0.000 67.500 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 17.711 10.225 0.000) 20.451 0.899 ( 37.418 21.603 0.000) 43.207 1.098 ( 46.682 26.952 0.000) 53.903 1.554 ( 6.346 3.664 0.000) 7.328 1.744 ( 11.437 6.603 0.000) 13.206 1.830 ( 6.209 3.585 0.000) 7.170 1.920 ( 12.071 6.969 0.000) 13.939 2.631 ( -4.143 -2.392 0.000) 4.783 2.703 ( 2.071 1.196 0.000) 2.392 2.951 ( -4.267 -2.463 0.000) 4.927 2.953 ( -0.914 -0.528 0.000) 1.056 2.988 ( 4.770 2.754 0.000) 5.508 3.095 ( 4.234 2.445 0.000) 4.889 3.551 ( -5.662 -3.269 0.000) 6.537 3.894 ( -4.306 -2.486 0.000) 4.972 4.007 ( 3.811 2.200 0.000) 4.401 4.431 ( -11.532 -6.658 0.000) 13.316 4.543 ( -4.191 -2.420 0.000) 4.839 4.559 ( -3.074 -1.775 0.000) 3.550 4.564 ( -2.540 -1.466 0.000) 2.933 5.190 ( -5.195 -2.999 0.000) 5.999 5.262 ( -7.206 -4.160 0.000) 8.320 5.320 ( -1.659 -0.958 0.000) 1.915 5.430 ( -1.425 -0.823 0.000) 1.646 5.483 ( -21.477 -12.400 0.000) 24.800 5.491 ( 11.302 6.525 0.000) 13.051 5.726 ( -9.036 -5.217 0.000) 10.434 5.731 ( -7.500 -4.330 0.000) 8.660 5.868 ( 1.545 0.892 0.000) 1.784 5.887 ( -4.798 -2.770 0.000) 5.540 6.300 ( 6.647 3.838 0.000) 7.675 6.377 ( -0.048 -0.028 0.000) 0.056 6.597 ( -5.721 -3.303 0.000) 6.606 6.649 ( 7.297 4.213 0.000) 8.426 6.952 ( 6.823 3.939 0.000) 7.878 7.337 ( -5.559 -3.209 0.000) 6.419 10.680 ( 0.695 0.401 0.000) 0.802 10.704 ( 2.174 1.255 0.000) 2.510 10.718 ( 0.851 0.492 0.000) 0.983 10.735 ( 1.988 1.148 0.000) 2.295 10.967 ( 0.440 0.254 0.000) 0.508 10.994 ( 2.588 1.494 0.000) 2.989 13.552 ( 0.612 0.354 0.000) 0.707 13.564 ( -0.338 -0.195 0.000) 0.390 13.573 ( 0.276 0.160 0.000) 0.319 13.581 ( 0.755 0.436 0.000) 0.872 13.680 ( -0.399 -0.231 0.000) 0.461 13.694 ( 0.305 0.176 0.000) 0.352 14.679 ( 0.379 0.219 0.000) 0.438 14.682 ( 0.664 0.383 0.000) 0.767 14.698 ( 0.046 0.027 0.000) 0.054 14.807 ( -0.950 -0.549 0.000) 1.098 14.826 ( -0.922 -0.532 0.000) 1.064 14.826 ( -0.469 -0.271 0.000) 0.542 14.838 ( 0.416 0.240 0.000) 0.481 14.866 ( -0.591 -0.341 0.000) 0.682 14.874 ( 0.076 0.044 0.000) 0.088 14.945 ( -0.368 -0.213 0.000) 0.425 15.202 ( -7.035 -4.062 0.000) 8.123 15.285 ( -0.848 -0.489 0.000) 0.979 15.946 ( -0.007 -0.004 0.000) 0.009 15.953 ( 0.588 0.339 0.000) 0.679 16.105 ( -0.110 -0.064 0.000) 0.127 16.202 ( -2.961 -1.709 0.000) 3.419 16.218 ( 7.610 4.393 0.000) 8.787 16.536 ( -2.860 -1.651 0.000) 3.303 18.388 ( -0.032 -0.018 0.000) 0.037 18.399 ( -0.435 -0.251 0.000) 0.502 18.409 ( 1.429 0.825 0.000) 1.650 18.458 ( 0.409 0.236 0.000) 0.472 18.483 ( 1.348 0.778 0.000) 1.557 18.551 ( -0.761 -0.440 0.000) 0.879 65.640 ( 0.031 0.018 0.000) 0.036 65.651 ( 0.830 0.479 0.000) 0.958 65.677 ( -0.748 -0.432 0.000) 0.864 65.718 ( 0.129 0.074 0.000) 0.149 65.894 ( -0.055 -0.032 0.000) 0.063 65.908 ( 1.040 0.600 0.000) 1.200 65.929 ( -4.686 -2.705 0.000) 5.411 65.995 ( -0.023 -0.013 0.000) 0.026 66.337 ( 0.506 0.292 0.000) 0.584 66.458 ( 4.218 2.435 0.000) 4.870 67.469 ( 0.032 0.019 0.000) 0.037 67.497 ( -0.234 -0.135 0.000) 0.270 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 10.475 6.048 0.000) 12.096 1.596 ( 18.633 10.758 0.000) 21.515 1.644 ( 1.670 0.964 0.000) 1.928 2.052 ( 14.022 8.096 0.000) 16.191 2.061 ( 34.002 19.631 0.000) 39.262 2.115 ( 17.632 10.180 0.000) 20.360 2.264 ( 15.057 8.693 0.000) 17.386 2.527 ( 1.465 0.846 0.000) 1.692 2.741 ( 1.144 0.661 0.000) 1.321 2.753 ( -10.758 -6.211 0.000) 12.422 2.970 ( 2.665 1.539 0.000) 3.078 3.160 ( 9.874 5.701 0.000) 11.401 3.203 ( 5.188 2.995 0.000) 5.990 3.488 ( 1.017 0.587 0.000) 1.174 3.742 ( -9.176 -5.298 0.000) 10.596 4.064 ( 0.639 0.369 0.000) 0.738 4.210 ( -5.966 -3.445 0.000) 6.889 4.406 ( -7.681 -4.435 0.000) 8.870 4.436 ( -8.141 -4.700 0.000) 9.401 4.497 ( -3.094 -1.786 0.000) 3.573 4.938 ( -18.196 -10.506 0.000) 21.011 5.043 ( -11.456 -6.614 0.000) 13.229 5.135 ( -6.232 -3.598 0.000) 7.196 5.254 ( -4.106 -2.371 0.000) 4.742 5.345 ( -6.143 -3.547 0.000) 7.093 5.450 ( -13.821 -7.980 0.000) 15.960 5.590 ( -3.743 -2.161 0.000) 4.322 5.751 ( -6.552 -3.783 0.000) 7.566 5.784 ( 12.938 7.470 0.000) 14.939 5.916 ( 2.577 1.488 0.000) 2.975 6.175 ( -8.854 -5.112 0.000) 10.224 6.482 ( -4.505 -2.601 0.000) 5.201 6.528 ( 5.495 3.173 0.000) 6.345 6.818 ( 6.780 3.914 0.000) 7.829 7.041 ( -2.114 -1.220 0.000) 2.441 7.236 ( 0.322 0.186 0.000) 0.371 10.689 ( 0.097 0.056 0.000) 0.112 10.754 ( 1.996 1.153 0.000) 2.305 10.762 ( 2.548 1.471 0.000) 2.942 10.792 ( 2.733 1.578 0.000) 3.156 10.984 ( 1.023 0.591 0.000) 1.181 11.067 ( 3.468 2.002 0.000) 4.004 13.548 ( -0.663 -0.383 0.000) 0.765 13.577 ( 1.052 0.607 0.000) 1.215 13.580 ( 0.352 0.203 0.000) 0.406 13.604 ( 1.120 0.647 0.000) 1.294 13.668 ( -0.562 -0.325 0.000) 0.649 13.703 ( 0.428 0.247 0.000) 0.494 14.687 ( 0.174 0.100 0.000) 0.201 14.703 ( 1.137 0.656 0.000) 1.312 14.708 ( 0.995 0.575 0.000) 1.149 14.781 ( -1.281 -0.739 0.000) 1.479 14.800 ( -1.181 -0.682 0.000) 1.363 14.811 ( -0.847 -0.489 0.000) 0.978 14.847 ( -1.016 -0.586 0.000) 1.173 14.847 ( 0.286 0.165 0.000) 0.331 14.876 ( 0.161 0.093 0.000) 0.186 14.934 ( -0.547 -0.316 0.000) 0.631 15.039 ( -6.184 -3.570 0.000) 7.140 15.277 ( -0.186 -0.107 0.000) 0.214 15.945 ( -0.035 -0.020 0.000) 0.040 15.967 ( 0.484 0.279 0.000) 0.559 16.102 ( -0.101 -0.058 0.000) 0.117 16.123 ( -3.540 -2.044 0.000) 4.088 16.359 ( 2.904 1.677 0.000) 3.353 16.461 ( -2.394 -1.382 0.000) 2.764 18.383 ( -0.777 -0.449 0.000) 0.897 18.387 ( -0.042 -0.024 0.000) 0.049 18.449 ( 1.702 0.982 0.000) 1.965 18.470 ( 0.573 0.331 0.000) 0.662 18.522 ( 1.624 0.938 0.000) 1.875 18.531 ( -0.541 -0.312 0.000) 0.625 65.641 ( 0.045 0.026 0.000) 0.051 65.651 ( -0.842 -0.486 0.000) 0.972 65.681 ( 1.207 0.697 0.000) 1.393 65.721 ( 0.185 0.107 0.000) 0.214 65.825 ( -4.001 -2.310 0.000) 4.620 65.892 ( -0.079 -0.046 0.000) 0.091 65.935 ( 1.193 0.689 0.000) 1.378 65.994 ( -0.039 -0.022 0.000) 0.045 66.351 ( 0.664 0.383 0.000) 0.767 66.553 ( 3.666 2.117 0.000) 4.234 67.470 ( 0.059 0.034 0.000) 0.068 67.489 ( -0.410 -0.237 0.000) 0.474 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 2.979 1.720 0.000) 3.439 1.560 ( -14.251 -8.228 0.000) 16.455 1.663 ( 0.315 0.182 0.000) 0.364 2.093 ( -19.314 -11.151 0.000) 22.301 2.317 ( 8.233 4.753 0.000) 9.506 2.550 ( 18.320 10.577 0.000) 21.155 2.592 ( 15.445 8.917 0.000) 17.834 2.769 ( 2.622 1.514 0.000) 3.027 2.871 ( 19.428 11.217 0.000) 22.434 3.045 ( 27.203 15.705 0.000) 31.411 3.080 ( 6.768 3.907 0.000) 7.815 3.309 ( 3.079 1.778 0.000) 3.555 3.377 ( 3.119 1.801 0.000) 3.602 3.498 ( -7.196 -4.154 0.000) 8.309 3.585 ( 6.606 3.814 0.000) 7.628 4.032 ( -3.079 -1.777 0.000) 3.555 4.145 ( -1.910 -1.103 0.000) 2.206 4.198 ( -11.403 -6.583 0.000) 13.167 4.211 ( -8.724 -5.037 0.000) 10.074 4.442 ( -1.015 -0.586 0.000) 1.172 4.537 ( -15.638 -9.028 0.000) 18.057 4.771 ( -11.627 -6.713 0.000) 13.425 5.071 ( -0.492 -0.284 0.000) 0.568 5.120 ( -8.344 -4.817 0.000) 9.635 5.172 ( -7.819 -4.514 0.000) 9.028 5.207 ( -4.669 -2.696 0.000) 5.391 5.544 ( -0.996 -0.575 0.000) 1.150 5.620 ( -4.401 -2.541 0.000) 5.082 5.975 ( 2.377 1.373 0.000) 2.745 5.978 ( -7.473 -4.314 0.000) 8.629 6.044 ( 9.028 5.213 0.000) 10.425 6.390 ( -3.318 -1.916 0.000) 3.831 6.605 ( 1.700 0.981 0.000) 1.962 6.906 ( -6.518 -3.763 0.000) 7.526 6.939 ( 3.629 2.095 0.000) 4.191 7.321 ( 4.226 2.440 0.000) 4.880 10.689 ( -0.036 -0.021 0.000) 0.041 10.795 ( 1.457 0.841 0.000) 1.682 10.808 ( 1.328 0.767 0.000) 1.534 10.847 ( 1.886 1.089 0.000) 2.178 11.010 ( 1.119 0.646 0.000) 1.293 11.136 ( 2.338 1.350 0.000) 2.699 13.534 ( -0.488 -0.282 0.000) 0.564 13.587 ( 0.218 0.126 0.000) 0.252 13.599 ( 0.765 0.442 0.000) 0.883 13.627 ( 0.742 0.428 0.000) 0.857 13.658 ( -0.304 -0.176 0.000) 0.351 13.711 ( 0.294 0.170 0.000) 0.339 14.688 ( 0.035 0.020 0.000) 0.040 14.731 ( 1.289 0.744 0.000) 1.489 14.736 ( 1.170 0.676 0.000) 1.351 14.755 ( -0.886 -0.511 0.000) 1.023 14.779 ( -0.542 -0.313 0.000) 0.626 14.789 ( -1.073 -0.620 0.000) 1.239 14.825 ( -0.825 -0.476 0.000) 0.952 14.848 ( -0.183 -0.106 0.000) 0.212 14.881 ( 0.192 0.111 0.000) 0.222 14.918 ( -1.254 -0.724 0.000) 1.447 14.940 ( -2.100 -1.212 0.000) 2.425 15.274 ( -0.050 -0.029 0.000) 0.058 15.944 ( -0.043 -0.025 0.000) 0.050 15.971 ( -0.132 -0.076 0.000) 0.153 16.058 ( -1.970 -1.137 0.000) 2.275 16.101 ( -0.034 -0.020 0.000) 0.039 16.319 ( -3.325 -1.920 0.000) 3.839 16.474 ( 1.308 0.755 0.000) 1.510 18.368 ( -0.513 -0.296 0.000) 0.593 18.386 ( -0.028 -0.016 0.000) 0.032 18.480 ( 0.931 0.538 0.000) 1.076 18.481 ( 0.402 0.232 0.000) 0.464 18.512 ( -0.571 -0.330 0.000) 0.659 18.565 ( 1.440 0.831 0.000) 1.663 65.634 ( -0.539 -0.311 0.000) 0.622 65.642 ( 0.032 0.019 0.000) 0.037 65.707 ( 0.908 0.524 0.000) 1.049 65.725 ( 0.133 0.077 0.000) 0.154 65.756 ( -1.964 -1.134 0.000) 2.268 65.891 ( -0.057 -0.033 0.000) 0.066 65.957 ( 0.719 0.415 0.000) 0.831 65.993 ( -0.032 -0.018 0.000) 0.037 66.365 ( 0.524 0.303 0.000) 0.605 66.616 ( 1.846 1.066 0.000) 2.132 67.471 ( 0.046 0.027 0.000) 0.053 67.480 ( -0.345 -0.199 0.000) 0.398 ======================= Grid point 4 (5/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 3.003 ( -0.000 -0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.431 ( -0.000 -0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.568 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.350 ( -0.000 -0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.822 ( 0.000 0.000 0.000) 0.000 10.869 ( 0.000 0.000 0.000) 0.000 11.025 ( 0.000 0.000 0.000) 0.000 11.164 ( 0.000 0.000 0.000) 0.000 13.528 ( 0.000 0.000 0.000) 0.000 13.590 ( 0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 13.634 ( 0.000 0.000 0.000) 0.000 13.655 ( 0.000 0.000 0.000) 0.000 13.715 ( 0.000 0.000 0.000) 0.000 14.689 ( 0.000 0.000 0.000) 0.000 14.744 ( 0.000 0.000 0.000) 0.000 14.749 ( 0.000 0.000 0.000) 0.000 14.755 ( -0.000 -0.000 0.000) 0.000 14.768 ( 0.000 0.000 0.000) 0.000 14.777 ( 0.000 0.000 0.000) 0.000 14.815 ( 0.000 0.000 0.000) 0.000 14.844 ( -0.000 -0.000 0.000) 0.000 14.886 ( -0.000 -0.000 0.000) 0.000 14.891 ( 0.000 0.000 0.000) 0.000 14.926 ( 0.000 0.000 0.000) 0.000 15.274 ( 0.000 0.000 0.000) 0.000 15.944 ( 0.000 0.000 0.000) 0.000 15.967 ( 0.000 0.000 0.000) 0.000 16.036 ( 0.000 0.000 0.000) 0.000 16.100 ( 0.000 0.000 0.000) 0.000 16.276 ( 0.000 0.000 0.000) 0.000 16.488 ( 0.000 0.000 0.000) 0.000 18.362 ( 0.000 0.000 0.000) 0.000 18.386 ( 0.000 0.000 0.000) 0.000 18.486 ( 0.000 0.000 0.000) 0.000 18.490 ( 0.000 0.000 0.000) 0.000 18.505 ( 0.000 0.000 0.000) 0.000 18.582 ( 0.000 0.000 0.000) 0.000 65.628 ( 0.000 0.000 0.000) 0.000 65.643 ( 0.000 0.000 0.000) 0.000 65.718 ( 0.000 0.000 0.000) 0.000 65.727 ( 0.000 0.000 0.000) 0.000 65.734 ( 0.000 0.000 0.000) 0.000 65.890 ( 0.000 0.000 0.000) 0.000 65.966 ( 0.000 0.000 0.000) 0.000 65.993 ( 0.000 0.000 0.000) 0.000 66.372 ( 0.000 0.000 0.000) 0.000 66.637 ( 0.000 0.000 0.000) 0.000 67.472 ( 0.000 0.000 0.000) 0.000 67.476 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/30) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 11.911 20.631 0.000) 23.823 1.475 ( 17.305 29.973 0.000) 34.610 1.720 ( 6.905 11.959 0.000) 13.809 1.796 ( 22.259 38.555 0.000) 44.519 1.890 ( 3.237 5.607 0.000) 6.474 1.958 ( 7.507 13.003 0.000) 15.014 2.223 ( 12.015 20.810 0.000) 24.030 2.480 ( -6.843 -11.853 0.000) 13.686 2.787 ( 3.374 5.844 0.000) 6.748 2.829 ( -5.873 -10.173 0.000) 11.746 2.947 ( 0.273 0.472 0.000) 0.546 3.081 ( 3.687 6.387 0.000) 7.375 3.178 ( 3.215 5.569 0.000) 6.430 3.492 ( -0.400 -0.693 0.000) 0.800 3.784 ( -5.051 -8.748 0.000) 10.101 4.063 ( 1.334 2.311 0.000) 2.668 4.228 ( -5.026 -8.706 0.000) 10.053 4.448 ( -4.086 -7.078 0.000) 8.173 4.488 ( -3.243 -5.617 0.000) 6.486 4.567 ( -0.339 -0.587 0.000) 0.678 5.002 ( -9.348 -16.191 0.000) 18.696 5.079 ( -4.880 -8.452 0.000) 9.760 5.135 ( -11.222 -19.437 0.000) 22.444 5.381 ( -0.903 -1.565 0.000) 1.807 5.425 ( -10.107 -17.506 0.000) 20.214 5.490 ( 2.932 5.079 0.000) 5.865 5.619 ( 4.517 7.824 0.000) 9.034 5.716 ( -1.025 -1.775 0.000) 2.049 5.785 ( -3.602 -6.238 0.000) 7.203 5.871 ( 0.047 0.081 0.000) 0.094 6.277 ( -3.308 -5.729 0.000) 6.616 6.455 ( 3.152 5.460 0.000) 6.305 6.491 ( -3.511 -6.082 0.000) 7.023 6.781 ( 3.931 6.808 0.000) 7.862 7.056 ( 3.256 5.639 0.000) 6.512 7.234 ( -3.325 -5.759 0.000) 6.650 10.699 ( 0.686 1.188 0.000) 1.372 10.727 ( 0.482 0.834 0.000) 0.963 10.748 ( 1.680 2.909 0.000) 3.360 10.779 ( 1.623 2.810 0.000) 3.245 10.978 ( 0.497 0.861 0.000) 0.994 11.045 ( 1.899 3.289 0.000) 3.798 13.555 ( -0.310 -0.537 0.000) 0.620 13.565 ( 0.432 0.748 0.000) 0.863 13.580 ( 0.312 0.540 0.000) 0.624 13.597 ( 0.638 1.106 0.000) 1.277 13.673 ( -0.257 -0.445 0.000) 0.514 13.699 ( 0.178 0.309 0.000) 0.356 14.691 ( 0.581 1.006 0.000) 1.161 14.692 ( 0.279 0.483 0.000) 0.557 14.702 ( 0.322 0.558 0.000) 0.644 14.791 ( -0.557 -0.964 0.000) 1.114 14.803 ( -0.785 -1.360 0.000) 1.570 14.822 ( -0.355 -0.615 0.000) 0.710 14.844 ( 0.219 0.379 0.000) 0.437 14.850 ( -0.515 -0.892 0.000) 1.030 14.879 ( 0.095 0.164 0.000) 0.189 14.937 ( -0.308 -0.534 0.000) 0.616 15.132 ( -3.409 -5.904 0.000) 6.817 15.202 ( -1.675 -2.902 0.000) 3.351 15.945 ( -0.022 -0.039 0.000) 0.045 15.964 ( 0.333 0.577 0.000) 0.667 16.145 ( -2.124 -3.679 0.000) 4.248 16.159 ( 1.237 2.142 0.000) 2.473 16.302 ( 2.916 5.051 0.000) 5.832 16.475 ( -2.457 -4.256 0.000) 4.914 18.380 ( -0.342 -0.592 0.000) 0.683 18.399 ( 0.007 0.012 0.000) 0.014 18.435 ( 0.913 1.581 0.000) 1.825 18.470 ( 0.506 0.876 0.000) 1.012 18.507 ( 0.968 1.677 0.000) 1.937 18.536 ( -0.576 -0.998 0.000) 1.152 65.640 ( -0.034 -0.058 0.000) 0.068 65.663 ( -0.423 -0.732 0.000) 0.846 65.668 ( 0.624 1.080 0.000) 1.247 65.721 ( 0.149 0.258 0.000) 0.297 65.867 ( -2.219 -3.843 0.000) 4.437 65.895 ( 0.062 0.108 0.000) 0.124 65.926 ( 0.644 1.116 0.000) 1.289 65.968 ( -0.729 -1.263 0.000) 1.458 66.365 ( 0.983 1.702 0.000) 1.965 66.521 ( 2.058 3.564 0.000) 4.116 67.470 ( 0.029 0.051 0.000) 0.059 67.492 ( -0.232 -0.402 0.000) 0.464 ======================= Grid point 11 (7/30) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.437 26.223 0.000) 26.227 1.764 ( -6.732 13.007 0.000) 14.646 1.910 ( -13.873 17.167 0.000) 22.072 2.087 ( -3.756 -7.193 0.000) 8.115 2.160 ( 22.268 -0.907 0.000) 22.286 2.373 ( 17.532 -5.909 0.000) 18.501 2.450 ( 10.201 19.916 0.000) 22.376 2.678 ( 15.165 20.887 0.000) 25.812 2.707 ( 11.349 3.247 0.000) 11.804 2.891 ( -0.596 10.356 0.000) 10.373 2.999 ( 5.935 1.402 0.000) 6.099 3.241 ( 9.674 2.251 0.000) 9.933 3.306 ( 3.758 7.259 0.000) 8.174 3.550 ( -2.920 -3.596 0.000) 4.632 3.561 ( -1.768 -3.179 0.000) 3.637 4.066 ( -1.962 -1.178 0.000) 2.288 4.145 ( -0.196 -1.668 0.000) 1.679 4.276 ( -7.793 -7.159 0.000) 10.582 4.331 ( -7.475 -6.509 0.000) 9.911 4.500 ( -7.657 -1.329 0.000) 7.771 4.697 ( -2.963 -22.034 0.000) 22.233 4.726 ( -17.243 -9.982 0.000) 19.924 4.942 ( 2.167 -15.760 0.000) 15.908 5.091 ( -6.463 -13.547 0.000) 15.010 5.336 ( -5.240 2.020 0.000) 5.616 5.470 ( -13.138 8.414 0.000) 15.602 5.622 ( -4.207 3.071 0.000) 5.208 5.698 ( -2.136 0.435 0.000) 2.180 5.860 ( 9.990 -1.632 0.000) 10.123 5.899 ( 7.119 -1.468 0.000) 7.269 6.120 ( -10.232 -1.599 0.000) 10.356 6.378 ( -2.237 -6.825 0.000) 7.182 6.529 ( 4.147 -2.990 0.000) 5.112 6.859 ( 1.372 -1.231 0.000) 1.843 7.083 ( -6.293 6.575 0.000) 9.101 7.236 ( 6.852 -0.300 0.000) 6.859 10.710 ( -1.009 1.962 0.000) 2.206 10.764 ( 2.689 0.246 0.000) 2.700 10.805 ( 1.326 2.644 0.000) 2.958 10.830 ( 1.464 1.771 0.000) 2.298 11.002 ( 0.993 1.283 0.000) 1.622 11.108 ( 2.235 1.804 0.000) 2.872 13.544 ( -0.629 -0.059 0.000) 0.632 13.578 ( 0.574 -0.116 0.000) 0.585 13.594 ( 0.530 0.799 0.000) 0.958 13.621 ( 0.748 0.987 0.000) 1.239 13.664 ( -0.421 -0.057 0.000) 0.424 13.705 ( 0.346 -0.064 0.000) 0.352 14.695 ( -0.269 0.686 0.000) 0.737 14.719 ( 0.933 0.876 0.000) 1.280 14.722 ( 1.360 0.932 0.000) 1.649 14.776 ( -0.805 0.541 0.000) 0.970 14.777 ( -0.578 -1.301 0.000) 1.424 14.805 ( -0.907 -0.384 0.000) 0.985 14.834 ( -0.566 -0.497 0.000) 0.753 14.848 ( 0.034 -0.057 0.000) 0.066 14.880 ( -0.039 0.024 0.000) 0.046 14.926 ( -0.386 -0.481 0.000) 0.616 15.000 ( -6.266 -1.011 0.000) 6.347 15.186 ( 4.141 -6.973 0.000) 8.110 15.944 ( -0.015 -0.037 0.000) 0.040 15.971 ( 0.071 0.047 0.000) 0.085 16.074 ( -2.079 -2.682 0.000) 3.393 16.172 ( -3.002 4.923 0.000) 5.766 16.353 ( -2.798 -1.532 0.000) 3.190 16.419 ( 3.324 -2.782 0.000) 4.335 18.369 ( -0.251 -0.541 0.000) 0.597 18.398 ( -0.487 0.719 0.000) 0.868 18.464 ( 1.163 0.403 0.000) 1.231 18.487 ( 0.155 1.331 0.000) 1.339 18.516 ( -0.590 -0.795 0.000) 0.990 18.545 ( 1.641 0.914 0.000) 1.879 65.636 ( -0.213 -0.416 0.000) 0.467 65.651 ( -0.542 0.354 0.000) 0.647 65.691 ( 1.111 0.252 0.000) 1.139 65.727 ( 0.121 0.389 0.000) 0.407 65.794 ( -3.062 -0.830 0.000) 3.172 65.898 ( -0.144 0.598 0.000) 0.615 65.947 ( 0.795 0.464 0.000) 0.921 65.955 ( 1.422 -3.017 0.000) 3.335 66.394 ( -0.463 3.245 0.000) 3.278 66.583 ( 2.415 0.861 0.000) 2.564 67.471 ( 0.043 0.033 0.000) 0.054 67.482 ( -0.310 -0.478 0.000) 0.569 ======================= Grid point 12 (8/30) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -10.481 34.122 0.000) 35.696 1.615 ( -19.003 13.977 0.000) 23.589 1.766 ( -10.541 -14.753 0.000) 18.132 1.824 ( -9.288 14.874 0.000) 17.536 2.577 ( 22.154 -2.383 0.000) 22.281 2.614 ( -7.438 20.193 0.000) 21.520 2.635 ( 12.331 -1.294 0.000) 12.399 2.924 ( -3.197 -1.540 0.000) 3.548 3.052 ( 15.540 -5.108 0.000) 16.358 3.111 ( 9.643 12.906 0.000) 16.111 3.228 ( 13.023 2.848 0.000) 13.330 3.251 ( -6.708 -4.669 0.000) 8.173 3.406 ( 1.146 3.876 0.000) 4.042 3.483 ( 10.378 0.586 0.000) 10.394 3.654 ( 0.963 -1.324 0.000) 1.637 4.001 ( -4.128 -1.296 0.000) 4.327 4.069 ( -4.589 -2.367 0.000) 5.163 4.096 ( -1.645 -5.144 0.000) 5.401 4.174 ( -5.997 -0.064 0.000) 5.997 4.374 ( -11.483 -7.027 0.000) 13.462 4.375 ( 2.084 -11.066 0.000) 11.261 4.439 ( -1.571 -16.231 0.000) 16.307 4.869 ( 7.668 -16.437 0.000) 18.137 5.029 ( 2.782 3.455 0.000) 4.436 5.244 ( -11.255 5.596 0.000) 12.569 5.299 ( -10.667 7.543 0.000) 13.065 5.603 ( -3.735 5.798 0.000) 6.897 5.732 ( -1.628 11.718 0.000) 11.830 5.911 ( 6.002 -8.111 0.000) 10.090 5.926 ( -9.329 -1.339 0.000) 9.424 6.062 ( 8.537 -3.072 0.000) 9.073 6.285 ( 0.230 -7.481 0.000) 7.484 6.550 ( 4.136 -6.523 0.000) 7.724 6.833 ( -1.210 -1.050 0.000) 1.602 7.070 ( -4.250 7.865 0.000) 8.940 7.333 ( 3.974 -1.119 0.000) 4.129 10.711 ( -1.196 2.056 0.000) 2.379 10.804 ( 1.343 0.223 0.000) 1.361 10.837 ( -0.243 2.052 0.000) 2.066 10.858 ( 0.860 -0.186 0.000) 0.880 11.029 ( 0.300 1.308 0.000) 1.342 11.147 ( 1.421 -0.414 0.000) 1.480 13.535 ( -0.505 0.406 0.000) 0.648 13.583 ( 0.410 -0.474 0.000) 0.627 13.608 ( 0.228 0.421 0.000) 0.479 13.637 ( 0.136 0.575 0.000) 0.591 13.660 ( -0.289 0.366 0.000) 0.466 13.708 ( 0.380 -0.470 0.000) 0.604 14.697 ( -0.400 0.793 0.000) 0.888 14.739 ( 0.846 0.116 0.000) 0.854 14.752 ( 0.608 0.652 0.000) 0.892 14.761 ( 0.050 -1.041 0.000) 1.042 14.775 ( -1.362 2.717 0.000) 3.039 14.790 ( -0.695 0.444 0.000) 0.825 14.822 ( -0.576 0.303 0.000) 0.651 14.844 ( -0.168 -0.404 0.000) 0.437 14.882 ( 0.440 -0.028 0.000) 0.441 14.907 ( -2.168 -0.335 0.000) 2.194 14.925 ( -0.639 -0.637 0.000) 0.902 15.190 ( 4.344 -7.187 0.000) 8.398 15.944 ( -0.019 0.076 0.000) 0.078 15.967 ( -0.182 -0.308 0.000) 0.358 16.032 ( -0.392 -1.361 0.000) 1.417 16.168 ( -3.315 5.554 0.000) 6.468 16.280 ( -1.727 -1.893 0.000) 2.562 16.451 ( 2.573 -2.766 0.000) 3.778 18.363 ( -0.117 -0.147 0.000) 0.188 18.397 ( -0.616 1.005 0.000) 1.179 18.480 ( 0.799 -0.570 0.000) 0.981 18.498 ( -0.195 0.904 0.000) 0.925 18.503 ( -0.345 -0.086 0.000) 0.356 18.573 ( 0.970 -0.032 0.000) 0.970 65.629 ( -0.154 -0.179 0.000) 0.236 65.649 ( -0.377 0.605 0.000) 0.713 65.707 ( 0.825 -0.562 0.000) 0.998 65.732 ( 0.116 0.278 0.000) 0.301 65.753 ( -1.932 1.063 0.000) 2.205 65.901 ( -0.462 0.983 0.000) 1.086 65.952 ( 1.975 -3.512 0.000) 4.030 65.960 ( 0.509 -0.203 0.000) 0.548 66.411 ( -1.618 3.779 0.000) 4.111 66.616 ( 1.573 -1.074 0.000) 1.905 67.471 ( 0.028 -0.007 0.000) 0.029 67.474 ( -0.059 -0.379 0.000) 0.383 ======================= Grid point 19 (9/30) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 2.802 4.854 0.000) 5.604 1.995 ( 3.481 6.030 0.000) 6.963 2.055 ( 0.174 0.302 0.000) 0.349 2.106 ( 7.124 12.339 0.000) 14.247 2.221 ( 5.035 8.720 0.000) 10.069 2.359 ( 4.718 8.172 0.000) 9.436 2.743 ( 3.666 6.349 0.000) 7.331 2.898 ( 9.086 15.737 0.000) 18.171 2.967 ( -4.802 -8.317 0.000) 9.604 3.050 ( 3.749 6.493 0.000) 7.497 3.085 ( 10.199 17.666 0.000) 20.399 3.301 ( 2.927 5.070 0.000) 5.854 3.342 ( -1.720 -2.979 0.000) 3.440 3.422 ( 0.926 1.604 0.000) 1.852 3.643 ( -0.483 -0.836 0.000) 0.966 4.029 ( 0.230 0.398 0.000) 0.459 4.049 ( -8.175 -14.159 0.000) 16.349 4.148 ( -6.126 -10.611 0.000) 12.252 4.188 ( -1.444 -2.500 0.000) 2.887 4.308 ( -4.547 -7.876 0.000) 9.095 4.378 ( -6.925 -11.994 0.000) 13.849 4.575 ( -5.551 -9.615 0.000) 11.102 4.592 ( -7.450 -12.904 0.000) 14.901 5.013 ( 3.899 6.753 0.000) 7.797 5.405 ( 2.407 4.169 0.000) 4.814 5.569 ( -2.084 -3.610 0.000) 4.168 5.582 ( -2.935 -5.083 0.000) 5.869 5.772 ( 3.435 5.949 0.000) 6.870 5.847 ( 1.120 1.940 0.000) 2.240 5.866 ( 0.080 0.138 0.000) 0.160 6.084 ( -1.268 -2.197 0.000) 2.536 6.245 ( -3.707 -6.421 0.000) 7.414 6.433 ( -3.298 -5.712 0.000) 6.595 6.836 ( -0.044 -0.077 0.000) 0.089 7.212 ( 1.061 1.837 0.000) 2.121 7.233 ( 1.781 3.085 0.000) 3.563 10.750 ( 0.712 1.234 0.000) 1.425 10.776 ( 0.918 1.591 0.000) 1.837 10.849 ( 0.005 0.008 0.000) 0.010 10.853 ( 1.131 1.959 0.000) 2.262 11.035 ( 1.162 2.012 0.000) 2.324 11.127 ( 0.029 0.050 0.000) 0.057 13.545 ( 0.114 0.198 0.000) 0.228 13.574 ( -0.173 -0.300 0.000) 0.347 13.608 ( 0.323 0.559 0.000) 0.646 13.639 ( 0.418 0.724 0.000) 0.836 13.667 ( 0.171 0.297 0.000) 0.343 13.700 ( -0.224 -0.389 0.000) 0.449 14.708 ( 0.308 0.533 0.000) 0.615 14.732 ( 0.303 0.525 0.000) 0.607 14.745 ( 0.569 0.985 0.000) 1.137 14.756 ( -0.427 -0.740 0.000) 0.855 14.799 ( 0.010 0.018 0.000) 0.021 14.806 ( 1.403 2.431 0.000) 2.807 14.831 ( 0.107 0.185 0.000) 0.213 14.843 ( -0.334 -0.578 0.000) 0.667 14.876 ( -0.167 -0.289 0.000) 0.333 14.917 ( -0.208 -0.361 0.000) 0.417 14.975 ( -1.410 -2.442 0.000) 2.820 15.065 ( -2.362 -4.092 0.000) 4.725 15.945 ( 0.077 0.133 0.000) 0.154 15.967 ( -0.241 -0.417 0.000) 0.482 16.028 ( -1.024 -1.773 0.000) 2.047 16.239 ( 0.907 1.571 0.000) 1.814 16.312 ( -1.463 -2.534 0.000) 2.927 16.379 ( -0.291 -0.505 0.000) 0.583 18.363 ( -0.093 -0.161 0.000) 0.186 18.413 ( 0.447 0.774 0.000) 0.894 18.464 ( -0.154 -0.267 0.000) 0.308 18.497 ( -0.333 -0.578 0.000) 0.667 18.519 ( 0.689 1.194 0.000) 1.379 18.559 ( 0.282 0.489 0.000) 0.565 65.629 ( -0.138 -0.239 0.000) 0.276 65.660 ( 0.249 0.431 0.000) 0.498 65.692 ( -0.073 -0.127 0.000) 0.146 65.732 ( 0.063 0.109 0.000) 0.126 65.790 ( 0.165 0.286 0.000) 0.331 65.901 ( -1.268 -2.197 0.000) 2.537 65.913 ( 0.492 0.853 0.000) 0.985 65.951 ( -0.015 -0.026 0.000) 0.030 66.458 ( 1.684 2.916 0.000) 3.367 66.586 ( -0.278 -0.481 0.000) 0.555 67.471 ( 0.006 0.010 0.000) 0.012 67.473 ( -0.253 -0.438 0.000) 0.506 ======================= Grid point 20 (10/30) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 3.369 -5.835 0.000) 6.737 2.013 ( -13.070 22.638 0.000) 26.140 2.128 ( -20.616 35.708 0.000) 41.232 2.195 ( -12.210 21.149 0.000) 24.420 2.436 ( 7.390 -12.799 0.000) 14.779 2.619 ( 5.300 -9.180 0.000) 10.601 2.627 ( 7.090 -12.280 0.000) 14.180 2.820 ( 10.997 -19.048 0.000) 21.995 3.041 ( -11.691 20.250 0.000) 23.382 3.250 ( 0.635 -1.099 0.000) 1.269 3.287 ( -1.403 2.431 0.000) 2.807 3.320 ( -4.892 8.473 0.000) 9.784 3.372 ( 2.482 -4.298 0.000) 4.963 3.492 ( 1.844 -3.194 0.000) 3.689 3.519 ( 3.507 -6.074 0.000) 7.013 3.795 ( 11.199 -19.398 0.000) 22.398 3.987 ( -1.190 2.062 0.000) 2.381 4.066 ( 1.486 -2.574 0.000) 2.973 4.219 ( -0.499 0.864 0.000) 0.998 4.266 ( -3.893 6.743 0.000) 7.787 4.287 ( -1.108 1.919 0.000) 2.216 4.288 ( 2.910 -5.040 0.000) 5.819 4.544 ( 8.958 -15.516 0.000) 17.916 5.206 ( -4.961 8.593 0.000) 9.922 5.329 ( -4.363 7.558 0.000) 8.727 5.470 ( -3.883 6.725 0.000) 7.766 5.599 ( 7.484 -12.962 0.000) 14.968 5.803 ( -2.614 4.527 0.000) 5.227 5.857 ( 0.111 -0.193 0.000) 0.223 5.947 ( 4.427 -7.668 0.000) 8.854 6.049 ( -7.712 13.357 0.000) 15.423 6.160 ( 2.300 -3.984 0.000) 4.600 6.363 ( 6.618 -11.463 0.000) 13.236 6.842 ( -0.554 0.960 0.000) 1.109 7.205 ( -3.032 5.252 0.000) 6.065 7.288 ( 1.758 -3.044 0.000) 3.515 10.758 ( -1.242 2.152 0.000) 2.484 10.807 ( -0.091 0.157 0.000) 0.182 10.839 ( 0.804 -1.392 0.000) 1.608 10.873 ( -0.674 1.167 0.000) 1.348 11.064 ( -1.198 2.075 0.000) 2.396 11.121 ( 1.141 -1.977 0.000) 2.283 13.548 ( -0.473 0.819 0.000) 0.945 13.570 ( 0.477 -0.826 0.000) 0.954 13.614 ( -0.101 0.175 0.000) 0.202 13.646 ( -0.157 0.272 0.000) 0.314 13.672 ( -0.462 0.800 0.000) 0.924 13.694 ( 0.502 -0.869 0.000) 1.004 14.714 ( -0.412 0.713 0.000) 0.824 14.739 ( 0.061 -0.106 0.000) 0.122 14.745 ( 0.320 -0.555 0.000) 0.641 14.757 ( 0.002 -0.003 0.000) 0.003 14.806 ( -0.573 0.993 0.000) 1.146 14.832 ( 0.440 -0.762 0.000) 0.880 14.835 ( -0.485 0.840 0.000) 0.970 14.842 ( -1.124 1.947 0.000) 2.248 14.891 ( -1.224 2.121 0.000) 2.449 14.907 ( -0.592 1.025 0.000) 1.183 14.915 ( 0.121 -0.210 0.000) 0.242 15.034 ( 4.520 -7.829 0.000) 9.040 15.948 ( -0.185 0.320 0.000) 0.370 15.960 ( 0.235 -0.407 0.000) 0.470 16.010 ( 0.395 -0.684 0.000) 0.790 16.251 ( 0.400 -0.693 0.000) 0.800 16.279 ( -2.844 4.926 0.000) 5.688 16.381 ( 2.289 -3.964 0.000) 4.577 18.361 ( 0.009 -0.015 0.000) 0.017 18.423 ( -0.852 1.476 0.000) 1.704 18.459 ( 0.763 -1.322 0.000) 1.526 18.490 ( 0.213 -0.369 0.000) 0.426 18.533 ( -0.917 1.588 0.000) 1.834 18.564 ( 0.511 -0.884 0.000) 1.021 65.627 ( 0.023 -0.040 0.000) 0.046 65.665 ( -0.536 0.929 0.000) 1.072 65.689 ( 0.584 -1.012 0.000) 1.169 65.733 ( 0.024 -0.041 0.000) 0.048 65.796 ( -1.644 2.847 0.000) 3.287 65.877 ( 2.123 -3.676 0.000) 4.245 65.924 ( -0.683 1.183 0.000) 1.366 65.949 ( 0.452 -0.783 0.000) 0.905 66.492 ( -2.246 3.890 0.000) 4.491 66.576 ( 1.575 -2.729 0.000) 3.151 67.468 ( 0.121 -0.210 0.000) 0.242 67.471 ( 0.007 -0.013 0.000) 0.015 ======================= Grid point 73 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 0.000 44.586) 44.586 0.888 ( 0.000 0.000 44.586) 44.586 1.220 ( 0.000 0.000 61.106) 61.106 1.478 ( 0.000 0.000 2.004) 2.004 1.580 ( 0.000 0.000 -2.110) 2.110 1.945 ( 0.000 0.000 16.315) 16.315 1.945 ( -0.000 0.000 16.315) 16.315 2.372 ( -0.000 -0.000 -27.537) 27.537 2.372 ( 0.000 0.000 -27.537) 27.537 2.783 ( -0.000 0.000 -19.028) 19.028 2.783 ( 0.000 0.000 -19.028) 19.028 2.952 ( -0.000 0.000 1.297) 1.297 3.012 ( 0.000 0.000 -1.147) 1.147 3.239 ( 0.000 -0.000 -37.280) 37.280 4.084 ( 0.000 -0.000 11.915) 11.915 4.084 ( -0.000 0.000 11.915) 11.915 4.514 ( 0.000 0.000 -7.491) 7.491 4.514 ( 0.000 -0.000 -7.491) 7.491 4.764 ( 0.000 0.000 14.878) 14.878 4.764 ( 0.000 0.000 14.878) 14.878 5.316 ( -0.000 -0.000 -7.614) 7.614 5.316 ( -0.000 0.000 -7.614) 7.614 5.437 ( -0.000 0.000 3.713) 3.713 5.437 ( 0.000 0.000 3.713) 3.713 5.540 ( 0.000 0.000 18.695) 18.695 5.706 ( 0.000 -0.000 -8.144) 8.144 5.706 ( 0.000 -0.000 -8.144) 8.144 5.782 ( -0.000 -0.000 1.466) 1.466 5.966 ( -0.000 0.000 0.067) 0.067 6.107 ( 0.000 0.000 10.913) 10.913 6.107 ( -0.000 0.000 10.913) 10.913 6.471 ( -0.000 0.000 -19.061) 19.061 6.485 ( 0.000 0.000 -6.287) 6.287 6.485 ( 0.000 0.000 -6.287) 6.287 7.078 ( -0.000 0.000 11.642) 11.642 7.372 ( 0.000 0.000 -3.635) 3.635 10.670 ( 0.000 0.000 0.116) 0.116 10.676 ( 0.000 0.000 -0.119) 0.119 10.749 ( -0.000 -0.000 3.686) 3.686 10.749 ( 0.000 -0.000 3.686) 3.686 10.927 ( 0.000 -0.000 -3.517) 3.517 10.927 ( -0.000 -0.000 -3.517) 3.517 13.548 ( -0.000 0.000 0.409) 0.409 13.568 ( 0.000 0.000 -0.406) 0.406 13.586 ( -0.000 0.000 1.664) 1.664 13.586 ( 0.000 0.000 1.664) 1.664 13.668 ( -0.000 0.000 -1.638) 1.638 13.668 ( -0.000 -0.000 -1.638) 1.638 14.689 ( 0.000 0.000 1.432) 1.432 14.689 ( -0.000 0.000 1.432) 1.432 14.778 ( 0.000 0.000 -2.643) 2.643 14.778 ( 0.000 0.000 -2.643) 2.643 14.855 ( 0.000 0.000 1.660) 1.660 14.855 ( 0.000 0.000 1.021) 1.021 14.855 ( -0.000 0.000 1.021) 1.021 14.872 ( -0.000 -0.000 -0.081) 0.081 14.872 ( -0.000 0.000 -0.081) 0.081 14.934 ( -0.000 0.000 -1.523) 1.523 15.242 ( 0.000 0.000 1.226) 1.226 15.314 ( 0.000 0.000 -1.743) 1.743 15.971 ( 0.000 0.000 2.444) 2.444 15.971 ( 0.000 0.000 2.444) 2.444 16.084 ( 0.000 0.000 -2.150) 2.150 16.084 ( -0.000 0.000 -2.150) 2.150 16.289 ( 0.000 0.000 4.825) 4.825 16.522 ( -0.000 0.000 -4.687) 4.687 18.398 ( 0.000 0.000 0.936) 0.936 18.398 ( 0.000 0.000 0.936) 0.936 18.436 ( 0.000 -0.000 2.322) 2.322 18.444 ( 0.000 0.000 -0.916) 0.916 18.444 ( 0.000 -0.000 -0.916) 0.916 18.541 ( 0.000 0.000 -1.936) 1.936 65.648 ( 0.000 0.000 0.839) 0.839 65.648 ( -0.000 0.000 0.839) 0.839 65.700 ( -0.000 0.000 -1.393) 1.393 65.700 ( 0.000 -0.000 -1.393) 1.393 65.914 ( -0.000 -0.000 1.747) 1.747 65.914 ( -0.000 0.000 1.747) 1.747 65.983 ( -0.000 0.000 -1.187) 1.187 65.983 ( -0.000 -0.000 -1.187) 1.187 66.368 ( 0.000 0.000 0.504) 0.504 66.394 ( -0.000 0.000 -0.553) 0.553 67.473 ( 0.000 0.000 0.463) 0.463 67.495 ( 0.000 0.000 -0.429) 0.429 ======================= Grid point 74 (12/30) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 9.079 5.242 18.204) 21.006 0.983 ( 7.404 4.275 39.369) 40.286 1.584 ( 7.800 4.503 2.701) 9.403 1.714 ( 10.641 6.144 -2.564) 12.552 1.865 ( 29.567 17.070 39.751) 52.400 1.987 ( 4.596 2.653 14.815) 15.737 2.089 ( 5.918 3.417 4.662) 8.272 2.177 ( -6.230 -3.597 -21.534) 22.704 2.405 ( 2.520 1.455 -26.682) 26.840 2.780 ( 0.254 0.147 -17.196) 17.198 2.825 ( 5.671 3.274 -16.257) 17.526 3.001 ( 4.507 2.602 1.364) 5.380 3.071 ( 4.847 2.799 -1.690) 5.847 3.397 ( 9.657 5.576 -21.555) 24.269 4.029 ( -4.879 -2.817 11.469) 12.778 4.043 ( -3.957 -2.285 9.775) 10.790 4.460 ( -4.773 -2.756 -7.878) 9.615 4.489 ( -2.926 -1.689 -7.154) 7.911 4.660 ( -8.078 -4.664 18.453) 20.676 4.725 ( -3.361 -1.941 14.065) 14.591 5.233 ( -7.880 -4.549 -6.005) 10.901 5.253 ( -6.240 -3.603 -3.065) 7.831 5.402 ( -2.488 -1.436 0.879) 3.004 5.441 ( -6.802 -3.927 6.691) 10.318 5.483 ( -12.121 -6.998 -0.064) 13.996 5.611 ( 4.067 2.348 12.580) 13.428 5.623 ( -5.734 -3.310 -7.102) 9.709 5.726 ( -8.281 -4.781 1.227) 9.641 5.808 ( -1.455 -0.840 -2.303) 2.851 6.076 ( -2.428 -1.402 13.977) 14.255 6.202 ( -8.057 -4.652 -10.292) 13.874 6.339 ( 9.388 5.420 1.356) 10.925 6.568 ( 6.027 3.480 -8.067) 10.654 6.611 ( 1.427 0.824 -8.976) 9.126 6.990 ( -1.338 -0.773 9.534) 9.658 7.299 ( -5.821 -3.361 -3.939) 7.791 10.685 ( 1.035 0.598 0.348) 1.245 10.700 ( 1.936 1.118 -0.330) 2.260 10.756 ( 0.723 0.417 3.628) 3.723 10.774 ( 2.083 1.203 3.795) 4.493 10.932 ( 0.473 0.273 -3.482) 3.524 10.957 ( 2.505 1.446 -3.621) 4.634 13.557 ( 0.693 0.400 0.420) 0.904 13.577 ( 0.692 0.400 -0.341) 0.869 13.581 ( -0.355 -0.205 1.590) 1.642 13.590 ( 0.306 0.177 1.704) 1.740 13.663 ( -0.409 -0.236 -1.650) 1.716 13.675 ( 0.429 0.248 -1.766) 1.834 14.695 ( 0.581 0.335 1.568) 1.705 14.695 ( 0.583 0.337 1.333) 1.493 14.751 ( -1.768 -1.020 1.564) 2.571 14.776 ( -0.243 -0.140 -2.254) 2.271 14.835 ( -0.359 -0.207 0.833) 0.930 14.844 ( -0.926 -0.535 0.912) 1.405 14.846 ( -0.608 -0.351 1.521) 1.676 14.864 ( -0.717 -0.414 -0.219) 0.856 14.873 ( 0.002 0.001 -0.130) 0.130 14.937 ( -0.069 -0.040 -1.239) 1.241 15.138 ( -5.191 -2.997 -2.982) 6.695 15.216 ( -5.663 -3.269 -3.622) 7.475 15.971 ( -0.039 -0.023 2.409) 2.410 16.075 ( 3.401 1.963 6.194) 7.334 16.083 ( -0.110 -0.063 -2.145) 2.148 16.200 ( 7.820 4.515 -1.646) 9.179 16.254 ( -2.758 -1.592 4.928) 5.868 16.488 ( -2.802 -1.618 -4.664) 5.676 18.398 ( 0.036 0.021 1.014) 1.015 18.417 ( 1.358 0.784 1.087) 1.908 18.428 ( -0.343 -0.198 2.148) 2.184 18.448 ( 0.347 0.200 -0.990) 1.068 18.470 ( 1.706 0.985 -0.970) 2.196 18.532 ( -0.681 -0.393 -1.839) 2.000 65.649 ( 0.039 0.022 0.849) 0.850 65.661 ( 0.989 0.571 1.009) 1.525 65.702 ( 0.101 0.059 -1.419) 1.424 65.705 ( -0.302 -0.174 0.620) 0.711 65.869 ( -1.643 -0.949 -0.740) 2.037 65.913 ( -0.036 -0.021 1.762) 1.762 65.922 ( -4.188 -2.418 -1.187) 4.979 65.983 ( -0.020 -0.012 -1.185) 1.185 66.383 ( 0.895 0.517 2.572) 2.772 66.448 ( 3.845 2.220 -0.995) 4.550 67.473 ( -0.003 -0.002 0.424) 0.424 67.493 ( -0.192 -0.111 -0.383) 0.442 ======================= Grid point 75 (13/30) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 23.126 13.352 -21.564) 34.323 1.164 ( 7.210 4.163 32.852) 33.890 1.728 ( 3.606 2.082 7.473) 8.555 1.823 ( -2.793 -1.612 -40.277) 40.406 1.996 ( 12.523 7.230 -4.838) 15.248 2.213 ( 15.503 8.950 8.832) 19.961 2.347 ( 18.052 10.422 14.466) 25.372 2.463 ( 2.125 1.227 -24.118) 24.242 2.674 ( 23.190 13.389 31.061) 41.010 2.827 ( 4.709 2.719 -14.222) 15.226 3.047 ( 13.759 7.944 -4.558) 16.529 3.157 ( 8.743 5.048 1.130) 10.159 3.217 ( 7.716 4.455 -0.346) 8.917 3.481 ( -7.232 -4.175 6.456) 10.555 3.859 ( -10.144 -5.857 10.264) 15.574 3.940 ( -1.516 -0.876 -4.704) 5.019 4.300 ( -9.094 -5.250 -9.383) 14.082 4.361 ( -8.054 -4.650 -5.016) 10.566 4.452 ( -9.608 -5.547 14.980) 18.641 4.619 ( -5.713 -3.298 10.115) 12.076 4.963 ( -21.286 -12.290 -2.425) 24.699 4.973 ( -14.017 -8.093 -6.364) 17.392 5.098 ( -8.265 -4.772 1.918) 9.735 5.320 ( -4.478 -2.585 0.797) 5.232 5.388 ( -9.777 -5.645 7.004) 13.286 5.393 ( -9.081 -5.243 -4.158) 11.280 5.521 ( -2.593 -1.497 -5.738) 6.473 5.740 ( -4.362 -2.518 -11.547) 12.597 5.862 ( 10.854 6.266 6.843) 14.279 6.009 ( -3.232 -1.866 20.132) 20.475 6.139 ( 1.380 0.797 -5.397) 5.628 6.500 ( 3.537 2.042 3.816) 5.590 6.607 ( -0.079 -0.046 3.417) 3.418 6.707 ( 5.499 3.175 -11.155) 12.836 7.008 ( -1.085 -0.626 -1.755) 2.156 7.169 ( -2.565 -1.481 -5.878) 6.582 10.704 ( 0.553 0.319 1.298) 1.446 10.752 ( 2.261 1.305 -0.774) 2.723 10.786 ( 1.813 1.047 3.054) 3.702 10.833 ( 2.870 1.657 4.056) 5.238 10.950 ( 1.105 0.638 -3.349) 3.584 11.028 ( 3.381 1.952 -3.828) 5.468 13.564 ( -0.495 -0.286 1.459) 1.567 13.582 ( 0.914 0.527 0.652) 1.240 13.598 ( 0.372 0.215 1.761) 1.813 13.599 ( 1.083 0.625 -0.450) 1.329 13.651 ( -0.552 -0.318 -1.652) 1.771 13.685 ( 0.432 0.249 -1.740) 1.810 14.713 ( 0.958 0.553 1.020) 1.505 14.714 ( 0.832 0.480 2.023) 2.239 14.728 ( -0.150 -0.087 1.725) 1.734 14.767 ( -0.556 -0.321 -1.223) 1.381 14.818 ( -1.029 -0.594 1.895) 2.237 14.818 ( -1.208 -0.697 0.571) 1.507 14.842 ( -1.153 -0.666 -0.504) 1.424 14.847 ( 0.358 0.207 0.215) 0.466 14.873 ( 0.056 0.032 -0.449) 0.454 14.931 ( -0.382 -0.220 -0.465) 0.641 15.009 ( -5.283 -3.050 -2.367) 6.543 15.147 ( -1.070 -0.618 -9.105) 9.189 15.969 ( -0.073 -0.042 2.336) 2.337 16.080 ( -0.117 -0.068 -2.153) 2.158 16.102 ( -0.734 -0.424 8.976) 9.016 16.181 ( -2.706 -1.562 5.920) 6.694 16.331 ( 1.348 0.778 -2.935) 3.322 16.421 ( -1.330 -0.768 -3.860) 4.154 18.399 ( 0.054 0.031 1.204) 1.205 18.410 ( -0.750 -0.433 2.406) 2.558 18.458 ( 0.488 0.282 -1.163) 1.293 18.460 ( 1.723 0.995 0.979) 2.218 18.511 ( 0.586 0.338 -1.208) 1.385 18.517 ( 0.620 0.358 -1.235) 1.427 65.650 ( 0.055 0.032 0.871) 0.874 65.673 ( -0.727 -0.420 1.812) 1.997 65.699 ( 0.848 0.490 1.548) 1.832 65.705 ( 0.144 0.083 -1.484) 1.493 65.811 ( -3.559 -2.055 -1.110) 4.256 65.882 ( 0.657 0.379 -4.027) 4.098 65.912 ( -0.051 -0.030 1.799) 1.800 65.983 ( -0.033 -0.019 -1.178) 1.179 66.404 ( 0.915 0.528 4.159) 4.291 66.533 ( 3.283 1.895 -1.956) 4.266 67.473 ( -0.012 -0.007 0.302) 0.303 67.487 ( -0.346 -0.200 -0.258) 0.476 ======================= Grid point 76 (14/30) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 2.873 1.658 30.993) 31.170 1.382 ( 10.806 6.239 -0.170) 12.479 1.770 ( 0.773 0.446 10.284) 10.323 2.218 ( 6.341 3.661 -9.493) 11.988 2.219 ( 19.809 11.437 -20.251) 30.550 2.494 ( 0.704 0.406 -21.055) 21.070 2.638 ( 20.438 11.800 5.242) 24.175 2.697 ( 3.729 2.153 15.207) 15.805 2.853 ( 0.629 0.363 25.254) 25.264 3.012 ( 10.796 6.233 -8.231) 14.938 3.321 ( 5.357 3.093 1.514) 6.368 3.337 ( 4.961 2.864 3.212) 6.567 3.406 ( 6.817 3.936 0.890) 7.921 3.419 ( 14.554 8.403 -1.954) 16.919 3.580 ( -12.420 -7.171 8.133) 16.487 3.938 ( -3.823 -2.207 -9.194) 10.199 4.071 ( -9.863 -5.694 -13.156) 17.401 4.086 ( -15.749 -9.093 -12.646) 22.150 4.289 ( -3.832 -2.212 10.878) 11.744 4.485 ( -5.230 -3.020 3.455) 6.958 4.520 ( -14.574 -8.414 -1.289) 16.878 4.647 ( -13.280 -7.667 -7.208) 16.944 4.976 ( -2.784 -1.607 -4.553) 5.574 5.116 ( -9.089 -5.247 -4.963) 11.609 5.235 ( -2.546 -1.470 4.159) 5.093 5.267 ( -5.411 -3.124 8.607) 10.636 5.488 ( -0.761 -0.439 -5.394) 5.465 5.648 ( -3.187 -1.840 -13.268) 13.769 5.942 ( -2.280 -1.316 25.369) 25.505 6.087 ( 7.983 4.609 3.833) 9.983 6.193 ( 2.472 1.427 1.716) 3.331 6.495 ( -1.946 -1.123 11.810) 12.022 6.648 ( 2.573 1.485 3.584) 4.655 6.804 ( 2.869 1.656 -13.560) 13.959 6.882 ( -6.991 -4.037 -1.257) 8.170 7.216 ( 3.504 2.023 -10.148) 10.925 10.711 ( 0.121 0.070 2.020) 2.025 10.792 ( 1.208 0.698 -1.371) 1.956 10.826 ( 1.427 0.824 2.878) 3.317 10.892 ( 1.985 1.146 4.315) 4.885 10.978 ( 1.194 0.690 -3.148) 3.437 11.096 ( 2.295 1.325 -3.980) 4.782 13.551 ( -0.466 -0.269 1.670) 1.755 13.604 ( 0.774 0.447 0.513) 1.030 13.605 ( 0.226 0.130 1.791) 1.809 13.620 ( 0.547 0.316 -0.749) 0.980 13.642 ( -0.127 -0.073 -1.408) 1.415 13.693 ( 0.276 0.159 -1.767) 1.796 14.720 ( 0.185 0.107 2.425) 2.434 14.736 ( 1.000 0.578 0.467) 1.246 14.745 ( 0.864 0.499 0.671) 1.202 14.752 ( -0.593 -0.342 -0.226) 0.721 14.792 ( -1.069 -0.617 0.347) 1.282 14.799 ( -0.520 -0.300 2.663) 2.730 14.818 ( -0.812 -0.469 -0.660) 1.147 14.846 ( -0.559 -0.323 -0.044) 0.647 14.876 ( 0.195 0.113 -0.703) 0.738 14.917 ( -1.279 -0.738 0.210) 1.492 14.931 ( -1.018 -0.588 -0.847) 1.449 15.138 ( -0.024 -0.014 -10.875) 10.875 15.968 ( -0.065 -0.037 2.278) 2.279 16.057 ( -2.278 -1.315 5.316) 5.931 16.078 ( -0.057 -0.033 -2.193) 2.194 16.148 ( -0.570 -0.329 9.287) 9.310 16.273 ( -3.458 -1.996 -4.385) 5.930 16.441 ( 1.002 0.579 -3.525) 3.710 18.395 ( -0.500 -0.289 2.479) 2.545 18.400 ( 0.041 0.023 1.394) 1.394 18.468 ( 0.344 0.198 -1.332) 1.390 18.489 ( 0.520 0.300 -0.250) 0.651 18.501 ( -0.058 -0.033 -0.050) 0.083 18.555 ( 1.369 0.791 -1.026) 1.885 65.651 ( 0.039 0.023 0.893) 0.894 65.653 ( -0.715 -0.413 1.731) 1.917 65.708 ( 0.102 0.059 -1.551) 1.555 65.721 ( 0.531 0.306 0.314) 0.688 65.750 ( -1.445 -0.834 0.536) 1.753 65.901 ( 0.714 0.412 -4.744) 4.815 65.911 ( -0.036 -0.021 1.838) 1.838 65.982 ( -0.027 -0.016 -1.168) 1.168 66.422 ( 0.655 0.378 4.822) 4.881 66.590 ( 1.666 0.962 -2.628) 3.257 67.473 ( -0.022 -0.013 0.138) 0.140 67.479 ( -0.298 -0.172 -0.124) 0.366 ======================= Grid point 77 (15/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 0.000 31.156) 31.156 1.753 ( -0.000 -0.000 34.287) 34.287 1.777 ( 0.000 0.000 10.841) 10.841 2.027 ( 0.000 0.000 18.602) 18.602 2.287 ( 0.000 0.000 -11.702) 11.702 2.501 ( 0.000 0.000 -20.580) 20.580 2.863 ( 0.000 0.000 3.887) 3.887 3.020 ( -0.000 -0.000 -11.617) 11.617 3.066 ( -0.000 -0.000 5.429) 5.429 3.095 ( 0.000 0.000 0.972) 0.972 3.318 ( 0.000 0.000 0.739) 0.739 3.333 ( 0.000 0.000 6.833) 6.833 3.445 ( -0.000 -0.000 2.750) 2.750 3.574 ( 0.000 0.000 0.342) 0.342 3.584 ( 0.000 0.000 -10.284) 10.284 3.755 ( 0.000 0.000 -13.357) 13.357 3.878 ( 0.000 0.000 -15.600) 15.600 3.937 ( 0.000 0.000 -15.790) 15.790 4.249 ( 0.000 0.000 9.921) 9.921 4.372 ( 0.000 0.000 4.890) 4.890 4.442 ( -0.000 -0.000 -6.263) 6.263 4.445 ( 0.000 0.000 -1.520) 1.520 4.953 ( 0.000 0.000 -5.426) 5.426 5.003 ( 0.000 0.000 -6.109) 6.109 5.194 ( 0.000 0.000 9.852) 9.852 5.207 ( 0.000 0.000 5.609) 5.609 5.480 ( 0.000 0.000 -5.273) 5.273 5.609 ( 0.000 0.000 -12.492) 12.492 5.915 ( 0.000 0.000 27.340) 27.340 6.185 ( 0.000 0.000 2.634) 2.634 6.226 ( 0.000 0.000 3.804) 3.804 6.468 ( 0.000 0.000 13.181) 13.181 6.694 ( 0.000 0.000 8.565) 8.565 6.775 ( 0.000 0.000 -4.395) 4.395 6.836 ( 0.000 0.000 -14.449) 14.449 7.261 ( 0.000 0.000 -11.113) 11.113 10.712 ( 0.000 0.000 2.213) 2.213 10.806 ( 0.000 0.000 -1.654) 1.654 10.843 ( 0.000 0.000 2.969) 2.969 10.915 ( 0.000 0.000 4.421) 4.421 10.993 ( 0.000 0.000 -3.064) 3.064 11.123 ( 0.000 0.000 -4.028) 4.028 13.546 ( 0.000 0.000 1.697) 1.697 13.608 ( 0.000 0.000 1.799) 1.799 13.613 ( 0.000 0.000 0.525) 0.525 13.624 ( 0.000 0.000 -1.228) 1.228 13.644 ( 0.000 0.000 -0.951) 0.951 13.696 ( 0.000 0.000 -1.788) 1.788 14.724 ( 0.000 0.000 2.613) 2.613 14.745 ( 0.000 0.000 0.078) 0.078 14.753 ( 0.000 0.000 -0.237) 0.237 14.753 ( 0.000 0.000 0.267) 0.267 14.775 ( 0.000 0.000 0.728) 0.728 14.795 ( 0.000 0.000 2.714) 2.714 14.808 ( 0.000 0.000 -0.624) 0.624 14.835 ( 0.000 0.000 -0.302) 0.302 14.879 ( 0.000 0.000 -1.107) 1.107 14.901 ( 0.000 0.000 1.020) 1.020 14.924 ( 0.000 0.000 -0.186) 0.186 15.139 ( 0.000 0.000 -11.072) 11.072 15.967 ( 0.000 0.000 2.259) 2.259 16.028 ( 0.000 0.000 4.181) 4.181 16.077 ( 0.000 0.000 -2.218) 2.218 16.143 ( 0.000 0.000 9.942) 9.942 16.228 ( 0.000 0.000 -4.520) 4.520 16.451 ( 0.000 0.000 -3.908) 3.908 18.389 ( 0.000 0.000 2.498) 2.498 18.401 ( 0.000 0.000 1.472) 1.472 18.472 ( 0.000 0.000 -1.400) 1.400 18.489 ( 0.000 0.000 -1.671) 1.671 18.506 ( 0.000 0.000 1.494) 1.494 18.571 ( 0.000 0.000 -1.129) 1.129 65.645 ( 0.000 0.000 1.566) 1.566 65.652 ( 0.000 0.000 0.902) 0.902 65.709 ( 0.000 0.000 -1.580) 1.580 65.719 ( -0.000 -0.000 -1.507) 1.507 65.743 ( 0.000 0.000 2.517) 2.517 65.910 ( 0.000 0.000 -4.787) 4.787 65.911 ( 0.000 0.000 1.854) 1.854 65.981 ( 0.000 0.000 -1.163) 1.163 66.430 ( 0.000 0.000 5.012) 5.012 66.609 ( 0.000 0.000 -2.827) 2.827 67.472 ( 0.000 0.000 0.056) 0.056 67.475 ( 0.000 0.000 -0.067) 0.067 ======================= Grid point 83 (16/30) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 17.117 29.648 -21.287) 40.314 1.183 ( 7.869 13.629 31.785) 35.468 1.751 ( 6.294 10.901 4.147) 13.254 1.783 ( -8.595 -14.886 -33.335) 37.506 1.940 ( 4.967 8.603 -5.090) 11.163 2.086 ( 3.987 6.905 7.480) 10.933 2.257 ( 11.651 20.180 16.422) 28.507 2.449 ( 7.687 13.315 -5.708) 16.400 2.559 ( 11.467 19.862 11.791) 25.788 2.790 ( 0.885 1.533 -14.859) 14.964 2.946 ( 4.881 8.453 -8.691) 13.069 3.108 ( 4.931 8.540 0.132) 9.862 3.179 ( 4.661 8.074 -0.479) 9.335 3.502 ( -0.112 -0.194 -0.699) 0.735 3.910 ( -5.416 -9.380 10.818) 15.308 3.966 ( -2.143 -3.712 0.708) 4.344 4.339 ( -5.355 -9.275 -6.888) 12.733 4.422 ( -3.396 -5.882 -7.590) 10.185 4.496 ( -4.873 -8.440 17.404) 19.947 4.691 ( -1.872 -3.242 10.793) 11.424 4.993 ( -9.509 -16.470 -2.142) 19.139 5.148 ( -4.414 -7.645 -1.490) 8.952 5.221 ( -9.783 -16.945 8.800) 21.454 5.235 ( -12.181 -21.099 -7.662) 25.539 5.359 ( -1.343 -2.327 -3.174) 4.158 5.520 ( 0.282 0.489 4.738) 4.771 5.672 ( -0.416 -0.721 1.943) 2.114 5.716 ( -3.185 -5.517 -11.886) 13.486 5.735 ( 2.298 3.981 5.252) 6.979 6.020 ( -0.760 -1.316 6.711) 6.881 6.191 ( -0.011 -0.020 1.464) 1.464 6.445 ( 2.655 4.598 -0.734) 5.360 6.572 ( -1.757 -3.043 2.185) 4.137 6.711 ( 5.013 8.683 -7.133) 12.305 7.010 ( 1.519 2.632 -1.096) 3.230 7.186 ( -4.029 -6.978 -4.615) 9.285 10.707 ( 0.846 1.465 0.720) 1.839 10.738 ( 1.415 2.452 -0.437) 2.865 10.768 ( 0.624 1.080 3.468) 3.686 10.818 ( 1.655 2.867 3.836) 5.067 10.943 ( 0.508 0.881 -3.454) 3.601 11.006 ( 1.855 3.214 -3.741) 5.269 13.571 ( 0.543 0.941 0.489) 1.191 13.573 ( -0.301 -0.521 1.679) 1.783 13.593 ( 0.629 1.089 -0.419) 1.325 13.596 ( 0.221 0.382 1.673) 1.731 13.656 ( -0.266 -0.460 -1.673) 1.756 13.681 ( 0.196 0.339 -1.733) 1.777 14.706 ( 0.392 0.679 1.190) 1.425 14.709 ( 0.589 1.020 1.624) 2.007 14.730 ( -0.419 -0.726 2.079) 2.242 14.769 ( -0.289 -0.500 -1.538) 1.643 14.825 ( -0.681 -1.180 1.165) 1.793 14.832 ( -0.459 -0.794 1.408) 1.680 14.841 ( 0.201 0.348 -0.131) 0.422 14.848 ( -0.479 -0.829 -0.145) 0.968 14.874 ( -0.001 -0.001 -0.509) 0.509 14.933 ( -0.239 -0.414 -0.684) 0.835 15.093 ( -1.361 -2.358 -6.861) 7.382 15.098 ( -3.354 -5.809 -3.036) 7.363 15.970 ( -0.033 -0.057 2.397) 2.398 16.045 ( -0.506 -0.876 2.817) 2.993 16.173 ( 1.481 2.565 2.867) 4.122 16.194 ( -2.161 -3.742 4.594) 6.307 16.294 ( 2.747 4.758 -0.813) 5.554 16.429 ( -2.355 -4.079 -4.471) 6.494 18.399 ( -0.049 -0.084 1.454) 1.457 18.419 ( -0.220 -0.380 2.073) 2.119 18.441 ( 0.662 1.147 0.401) 1.384 18.462 ( 0.727 1.259 -0.535) 1.549 18.499 ( 1.018 1.763 -0.847) 2.205 18.519 ( -0.504 -0.873 -1.649) 1.933 65.649 ( 0.019 0.033 0.892) 0.893 65.680 ( 0.679 1.176 1.171) 1.793 65.691 ( -0.614 -1.063 2.141) 2.468 65.705 ( 0.137 0.236 -1.447) 1.473 65.851 ( -2.262 -3.917 -1.385) 4.731 65.859 ( -0.018 -0.031 -3.952) 3.952 65.916 ( 0.112 0.194 1.842) 1.856 65.978 ( -0.067 -0.116 -0.411) 0.432 66.407 ( 0.866 1.501 3.275) 3.706 66.506 ( 1.878 3.253 -1.476) 4.036 67.473 ( -0.009 -0.016 0.339) 0.340 67.489 ( -0.196 -0.339 -0.295) 0.490 ======================= Grid point 84 (17/30) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -8.568 11.774 -11.069) 18.291 1.510 ( 2.482 16.100 13.159) 20.941 1.739 ( 28.726 0.429 -29.799) 41.393 1.901 ( -2.347 14.162 5.440) 15.351 2.198 ( 12.737 8.190 -1.174) 15.188 2.335 ( 13.889 7.607 5.408) 16.733 2.603 ( 0.974 12.701 -22.740) 26.065 2.653 ( 10.770 15.404 10.742) 21.649 2.855 ( 6.214 1.820 -9.956) 11.876 2.965 ( 2.870 11.943 24.610) 27.505 3.148 ( 11.080 1.222 12.361) 16.645 3.238 ( -0.185 -7.452 6.590) 9.950 3.378 ( 6.778 12.033 2.270) 13.996 3.387 ( 3.943 7.207 -6.955) 10.763 3.665 ( -9.365 -13.009 9.889) 18.834 3.956 ( -1.725 -1.580 -8.806) 9.111 4.152 ( -4.774 -5.321 -8.605) 11.187 4.220 ( -11.234 -11.834 -11.740) 20.101 4.354 ( -5.333 -3.244 12.725) 14.173 4.553 ( -9.315 -6.103 3.521) 11.679 4.680 ( -6.524 -14.672 -1.066) 16.092 4.756 ( -19.223 -9.676 0.759) 21.534 4.987 ( -4.290 -7.619 -2.061) 8.984 5.007 ( 3.108 -17.923 2.808) 18.406 5.323 ( -3.963 0.831 -2.120) 4.571 5.434 ( -8.999 0.655 -0.608) 9.043 5.564 ( -6.678 2.600 -4.718) 8.579 5.660 ( -1.185 -3.035 -9.984) 10.502 5.869 ( 6.175 -1.766 4.633) 7.919 6.014 ( 4.581 -4.640 7.535) 9.964 6.190 ( -2.240 5.095 8.005) 9.750 6.505 ( -0.526 -1.439 10.332) 10.445 6.528 ( 3.976 -4.046 0.153) 5.675 6.841 ( 1.417 4.266 -1.860) 4.865 7.003 ( -7.312 2.903 -6.758) 10.371 7.142 ( 5.828 -1.056 -8.866) 10.662 10.728 ( -0.490 1.955 1.574) 2.557 10.787 ( 1.682 1.814 0.183) 2.480 10.803 ( 1.689 1.192 1.993) 2.871 10.872 ( 1.660 1.763 4.046) 4.715 10.967 ( 1.102 1.213 -3.374) 3.751 11.069 ( 2.169 1.794 -3.883) 4.795 13.561 ( -0.637 -0.013 1.678) 1.795 13.591 ( 0.865 0.282 0.969) 1.329 13.604 ( 0.280 0.397 1.289) 1.378 13.616 ( 0.685 0.987 -0.490) 1.297 13.647 ( -0.364 -0.075 -1.652) 1.694 13.687 ( 0.324 -0.063 -1.735) 1.766 14.716 ( 0.195 0.036 1.564) 1.576 14.728 ( 0.492 0.603 0.949) 1.227 14.733 ( 0.917 0.479 0.862) 1.347 14.759 ( -0.301 -0.277 -0.650) 0.768 14.800 ( -0.891 -0.877 0.733) 1.449 14.820 ( -0.732 0.787 2.272) 2.514 14.828 ( -0.694 -0.529 -0.597) 1.057 14.850 ( 0.005 -0.034 0.210) 0.212 14.874 ( 0.073 -0.066 -0.658) 0.665 14.923 ( -0.293 -0.583 -0.244) 0.697 14.976 ( -5.094 -0.670 -1.982) 5.507 15.089 ( 2.697 -4.188 -7.764) 9.224 15.969 ( -0.071 -0.031 2.324) 2.325 16.032 ( 0.311 -1.806 2.898) 3.429 16.116 ( -2.698 -2.348 3.594) 5.070 16.191 ( -1.760 2.826 3.377) 4.742 16.315 ( -4.008 -1.554 -3.537) 5.567 16.391 ( 3.423 -2.327 -2.825) 5.011 18.394 ( -0.153 -0.431 2.176) 2.223 18.413 ( -0.556 0.628 1.529) 1.744 18.460 ( 0.831 0.145 -0.677) 1.081 18.489 ( 0.390 1.564 0.122) 1.616 18.502 ( -0.412 -0.672 -1.044) 1.308 18.536 ( 1.571 0.954 -0.864) 2.031 65.649 ( -0.034 -0.157 1.110) 1.121 65.669 ( -1.020 0.022 1.766) 2.040 65.704 ( 0.949 0.076 0.379) 1.025 65.712 ( 0.388 0.551 -0.552) 0.871 65.778 ( -2.778 -1.242 -1.254) 3.291 65.869 ( 1.560 -1.498 -4.711) 5.184 65.921 ( -0.208 0.836 1.982) 2.161 65.980 ( 0.275 -0.003 -0.041) 0.278 66.434 ( 0.095 2.228 3.531) 4.176 66.563 ( 2.082 0.951 -2.078) 3.091 67.473 ( -0.016 -0.057 0.176) 0.186 67.481 ( -0.266 -0.418 -0.158) 0.520 ======================= Grid point 85 (18/30) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -2.504 8.847 6.329) 11.162 1.747 ( 10.802 12.490 18.689) 24.939 1.906 ( -6.525 12.447 9.480) 16.952 2.175 ( -5.063 6.573 6.133) 10.318 2.403 ( 5.996 -1.561 -11.928) 13.441 2.523 ( -9.933 6.287 0.298) 11.760 2.702 ( 12.893 2.037 6.526) 14.593 2.840 ( 12.675 9.080 -9.720) 18.373 2.991 ( 5.532 1.827 1.946) 6.143 3.065 ( 8.621 -2.678 -5.439) 10.540 3.273 ( -1.714 -5.521 4.525) 7.341 3.344 ( -3.595 -6.218 4.092) 8.267 3.405 ( 10.214 5.962 -0.981) 11.867 3.573 ( 2.391 3.641 2.433) 4.989 3.588 ( 1.524 0.603 0.508) 1.715 3.781 ( -9.701 -6.148 -14.043) 18.142 3.906 ( -4.839 -4.803 -14.399) 15.932 4.081 ( -6.873 4.149 -8.399) 11.619 4.234 ( -3.393 -5.445 10.509) 12.312 4.381 ( -2.915 -3.286 2.652) 5.131 4.449 ( -4.839 -4.942 2.880) 7.493 4.498 ( -5.796 -3.094 2.513) 7.035 4.894 ( 4.240 -10.955 -0.583) 11.762 4.951 ( 1.832 -4.361 -6.364) 7.929 5.225 ( -7.998 3.523 0.111) 8.740 5.323 ( -5.872 5.199 3.950) 8.781 5.523 ( -2.345 2.989 -6.116) 7.200 5.612 ( -1.246 -1.157 -11.304) 11.431 5.879 ( 1.950 -5.298 8.289) 10.028 6.072 ( 8.571 -10.853 1.281) 13.889 6.226 ( -0.872 6.206 13.302) 14.704 6.446 ( -0.903 -3.867 13.760) 14.322 6.592 ( 5.712 -3.378 3.724) 7.610 6.806 ( -3.626 -2.306 -1.831) 4.671 6.973 ( -4.710 9.941 -8.634) 13.984 7.228 ( 3.483 -0.532 -10.177) 10.770 10.733 ( -1.068 2.026 2.098) 3.106 10.821 ( -0.163 1.965 -1.432) 2.437 10.836 ( 1.030 0.377 2.948) 3.145 10.903 ( 1.013 -0.225 4.301) 4.425 10.996 ( 0.428 1.165 -3.257) 3.486 11.107 ( 1.377 -0.385 -3.975) 4.224 13.553 ( -0.508 0.426 1.708) 1.832 13.601 ( 0.471 -0.449 1.716) 1.835 13.613 ( 0.182 0.398 0.575) 0.723 13.629 ( -0.124 0.629 -0.932) 1.131 13.645 ( -0.033 0.324 -1.213) 1.256 13.690 ( 0.361 -0.468 -1.773) 1.869 14.718 ( 0.061 -0.026 1.687) 1.688 14.743 ( 0.685 0.002 0.172) 0.706 14.749 ( 0.507 0.100 -0.379) 0.641 14.755 ( -0.035 0.091 -0.009) 0.098 14.780 ( -0.853 -0.070 0.621) 1.057 14.814 ( -0.513 0.212 -0.648) 0.853 14.823 ( -1.006 2.230 2.782) 3.705 14.839 ( -0.657 -0.325 -0.096) 0.739 14.877 ( 0.266 0.137 -0.479) 0.565 14.908 ( -1.072 -0.204 0.287) 1.128 14.922 ( -0.515 -0.523 -0.279) 0.785 15.096 ( 2.475 -3.703 -8.036) 9.188 15.968 ( -0.056 0.096 2.262) 2.264 16.016 ( 0.034 -1.638 3.181) 3.578 16.071 ( -0.311 -1.382 2.365) 2.757 16.188 ( -1.929 3.475 3.509) 5.302 16.237 ( -2.245 -1.431 -3.812) 4.650 16.416 ( 2.246 -2.796 -3.605) 5.085 18.388 ( -0.058 -0.239 2.367) 2.380 18.411 ( -0.587 0.940 1.384) 1.773 18.472 ( 0.462 0.037 -1.006) 1.108 18.487 ( -0.223 -0.507 -1.539) 1.635 18.508 ( -0.010 0.904 1.133) 1.450 18.563 ( 0.872 0.056 -0.986) 1.318 65.645 ( -0.116 -0.199 1.510) 1.527 65.659 ( -0.539 0.635 1.065) 1.352 65.715 ( 0.343 0.374 -1.381) 1.471 65.724 ( 0.244 0.192 0.341) 0.462 65.736 ( -1.162 -0.407 -0.175) 1.244 65.878 ( 1.665 -2.405 -4.664) 5.506 65.925 ( -0.595 1.256 2.054) 2.480 65.984 ( 0.093 0.105 0.003) 0.140 66.451 ( -0.797 2.347 3.628) 4.393 66.593 ( 1.293 -0.715 -2.369) 2.792 67.472 ( 0.014 -0.079 0.029) 0.085 67.474 ( -0.048 -0.340 -0.054) 0.348 ======================= Grid point 92 (19/30) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( 4.491 7.779 -18.287) 20.374 1.782 ( 4.985 8.634 21.756) 23.931 1.902 ( 7.844 13.586 -27.664) 31.803 2.213 ( 6.461 11.191 4.075) 13.549 2.284 ( 4.949 8.571 9.178) 13.498 2.566 ( 5.650 9.786 14.075) 18.050 2.803 ( 3.762 6.517 -17.722) 19.253 2.865 ( 2.364 4.094 1.783) 5.053 2.887 ( -2.780 -4.816 4.892) 7.406 2.905 ( 0.353 0.611 -4.659) 4.712 3.284 ( 6.446 11.166 10.782) 16.807 3.295 ( 4.322 7.486 -1.295) 8.741 3.341 ( -7.573 -13.117 3.456) 15.535 3.548 ( -0.797 -1.380 -6.806) 6.991 3.587 ( 2.233 3.867 11.455) 12.294 3.834 ( -0.667 -1.156 -12.027) 12.101 3.944 ( -6.067 -10.508 -12.639) 17.521 4.142 ( -0.919 -1.591 -1.281) 2.240 4.263 ( -4.808 -8.328 13.022) 16.188 4.407 ( -2.899 -5.021 2.026) 6.142 4.448 ( -2.806 -4.859 1.744) 5.876 4.623 ( -6.455 -11.180 8.371) 15.386 4.688 ( -6.259 -10.840 8.255) 14.994 4.905 ( 1.353 2.343 -12.003) 12.304 5.390 ( 2.728 4.725 -2.973) 6.213 5.418 ( -1.219 -2.111 -6.406) 6.854 5.568 ( -1.756 -3.041 -0.240) 3.520 5.625 ( -0.269 -0.467 -12.279) 12.291 5.813 ( -2.845 -4.928 -2.590) 6.252 5.873 ( -3.127 -5.417 0.416) 6.269 6.286 ( 2.391 4.142 13.676) 14.488 6.443 ( -2.101 -3.639 17.094) 17.603 6.499 ( -0.120 -0.207 4.194) 4.201 6.827 ( -1.479 -2.562 -0.205) 2.966 7.117 ( 1.820 3.153 -9.170) 9.866 7.145 ( 1.978 3.425 -8.190) 9.095 10.766 ( 0.747 1.293 1.475) 2.099 10.815 ( 1.014 1.757 3.517) 4.060 10.839 ( 0.986 1.708 -1.137) 2.277 10.891 ( 0.027 0.047 4.075) 4.075 10.999 ( 1.122 1.944 -3.544) 4.195 11.088 ( 0.036 0.063 -3.877) 3.878 13.563 ( 0.122 0.211 1.737) 1.754 13.591 ( -0.124 -0.214 1.654) 1.672 13.614 ( 0.286 0.495 0.609) 0.834 13.634 ( 0.425 0.736 -0.459) 0.966 13.649 ( 0.167 0.289 -1.700) 1.732 13.682 ( -0.228 -0.395 -1.732) 1.791 14.720 ( 0.205 0.355 1.021) 1.101 14.737 ( 0.172 0.297 0.442) 0.559 14.740 ( 0.156 0.271 -0.423) 0.526 14.756 ( -0.036 -0.063 0.020) 0.076 14.788 ( -0.101 -0.175 0.194) 0.280 14.822 ( -0.064 -0.111 -0.838) 0.848 14.843 ( -0.357 -0.618 0.055) 0.716 14.846 ( 0.615 1.065 1.828) 2.203 14.874 ( 0.375 0.649 0.461) 0.880 14.912 ( -0.267 -0.462 -0.420) 0.679 14.958 ( -1.037 -1.796 -1.352) 2.476 15.022 ( -1.021 -1.768 -3.690) 4.217 15.969 ( 0.088 0.152 2.298) 2.304 16.006 ( -0.604 -1.046 2.663) 2.924 16.066 ( -1.202 -2.081 3.683) 4.398 16.219 ( -0.061 -0.106 -1.939) 1.942 16.285 ( -0.901 -1.561 -1.962) 2.664 16.352 ( -0.514 -0.889 -2.638) 2.831 18.387 ( -0.124 -0.215 2.272) 2.286 18.427 ( 0.390 0.676 1.313) 1.527 18.462 ( 0.026 0.045 -0.485) 0.487 18.486 ( -0.434 -0.752 -1.164) 1.453 18.519 ( 0.708 1.226 0.269) 1.441 18.551 ( 0.321 0.556 -0.752) 0.988 65.645 ( -0.113 -0.195 1.462) 1.479 65.673 ( 0.180 0.313 1.386) 1.432 65.705 ( 0.022 0.038 0.684) 0.685 65.719 ( 0.045 0.078 -0.616) 0.623 65.763 ( -0.153 -0.265 -2.204) 2.225 65.838 ( -0.775 -1.342 -4.268) 4.540 65.941 ( 0.582 1.007 2.167) 2.460 65.981 ( -0.025 -0.044 1.035) 1.037 66.479 ( 1.218 2.109 2.044) 3.180 66.570 ( -0.106 -0.183 -1.653) 1.666 67.471 ( -0.043 -0.074 0.001) 0.086 67.472 ( -0.225 -0.390 -0.042) 0.452 ======================= Grid point 93 (20/30) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( -13.024 22.559 -13.903) 29.527 1.733 ( 1.636 -2.833 18.990) 19.270 2.143 ( 10.443 -18.088 -21.202) 29.762 2.244 ( -11.634 20.151 7.771) 24.531 2.577 ( -10.206 17.677 19.458) 28.201 2.626 ( 3.318 -5.748 3.284) 7.405 2.701 ( 6.019 -10.426 6.249) 13.564 2.854 ( -3.439 5.957 -7.446) 10.137 2.910 ( 2.083 -3.609 -20.724) 21.139 3.010 ( 0.067 -0.116 1.001) 1.010 3.231 ( 2.105 -3.646 -3.797) 5.670 3.309 ( -1.858 3.219 -2.962) 4.752 3.372 ( 5.112 -8.854 -7.430) 12.638 3.460 ( 1.891 -3.275 -3.401) 5.086 3.669 ( -2.282 3.953 16.502) 17.122 3.831 ( -3.741 6.480 -4.914) 8.952 3.918 ( -0.191 0.332 -8.304) 8.313 4.050 ( 4.594 -7.958 16.304) 18.715 4.218 ( -4.032 6.984 -3.959) 8.984 4.344 ( -0.291 0.505 4.655) 4.692 4.405 ( 0.343 -0.594 5.439) 5.482 4.460 ( 0.556 -0.963 11.659) 11.712 4.591 ( 8.697 -15.064 8.249) 19.251 4.984 ( -1.750 3.032 -20.743) 21.036 5.340 ( -4.797 8.309 -0.333) 9.601 5.474 ( -5.022 8.698 -0.314) 10.049 5.529 ( 2.729 -4.727 -2.607) 6.049 5.620 ( -1.138 1.971 -14.137) 14.319 5.730 ( 5.153 -8.924 -5.681) 11.767 5.835 ( 5.071 -8.783 -3.333) 10.676 6.356 ( -3.463 5.998 16.783) 18.156 6.374 ( 1.216 -2.106 15.117) 15.312 6.502 ( 3.305 -5.724 10.871) 12.723 6.796 ( -0.321 0.555 -4.712) 4.755 7.131 ( -3.166 5.484 -6.602) 9.147 7.203 ( 1.147 -1.987 -7.980) 8.303 10.776 ( -0.972 1.684 1.690) 2.576 10.845 ( -0.416 0.720 3.701) 3.793 10.856 ( -0.659 1.142 -1.636) 2.101 10.883 ( 0.859 -1.488 4.175) 4.514 11.027 ( -1.107 1.917 -3.600) 4.226 11.081 ( 1.097 -1.899 -3.869) 4.448 13.566 ( -0.482 0.835 1.744) 1.993 13.588 ( 0.480 -0.831 1.761) 2.005 13.619 ( -0.103 0.178 0.529) 0.567 13.641 ( -0.233 0.404 -0.537) 0.711 13.655 ( -0.384 0.666 -1.600) 1.775 13.676 ( 0.493 -0.855 -1.759) 2.017 14.724 ( -0.312 0.541 0.904) 1.099 14.739 ( 0.107 -0.186 -0.051) 0.220 14.743 ( 0.287 -0.497 -0.178) 0.601 14.756 ( -0.002 0.003 -0.118) 0.118 14.792 ( -0.580 1.005 -0.286) 1.195 14.817 ( 0.190 -0.329 -0.959) 1.032 14.835 ( -0.170 0.295 -0.129) 0.365 14.849 ( 0.135 -0.234 -0.188) 0.330 14.904 ( -0.478 0.829 0.085) 0.961 14.906 ( -0.184 0.319 -0.197) 0.417 14.919 ( -1.188 2.057 1.645) 2.889 15.011 ( 2.591 -4.487 -2.114) 5.596 15.973 ( -0.265 0.459 2.296) 2.356 15.992 ( 0.503 -0.872 2.559) 2.750 16.045 ( 0.495 -0.858 3.313) 3.458 16.212 ( 0.283 -0.491 -3.710) 3.753 16.266 ( -2.039 3.532 -0.799) 4.156 16.348 ( 2.087 -3.614 -3.107) 5.203 18.385 ( 0.041 -0.071 2.231) 2.233 18.435 ( -0.747 1.293 1.072) 1.838 18.464 ( 0.532 -0.921 0.220) 1.086 18.476 ( 0.200 -0.346 -1.418) 1.473 18.532 ( -0.732 1.268 0.083) 1.466 18.557 ( 0.394 -0.682 -0.666) 1.032 65.643 ( 0.024 -0.042 1.544) 1.545 65.677 ( -0.614 1.064 1.215) 1.728 65.706 ( 0.710 -1.230 1.653) 2.179 65.718 ( 0.021 -0.037 -1.464) 1.465 65.763 ( -1.251 2.167 -2.655) 3.649 65.823 ( 1.574 -2.726 -3.861) 4.981 65.953 ( -0.780 1.351 2.164) 2.668 65.979 ( 0.379 -0.656 1.450) 1.636 66.504 ( -1.542 2.671 1.199) 3.309 66.564 ( 1.144 -1.982 -1.207) 2.587 67.468 ( 0.110 -0.190 0.011) 0.220 67.470 ( 0.030 -0.052 -0.085) 0.104 ======================= Grid point 146 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 0.000 0.000 -2.900) 2.900 1.528 ( 0.000 -0.000 2.900) 2.900 1.709 ( 0.000 -0.000 -39.161) 39.161 1.709 ( -0.000 -0.000 -39.161) 39.161 1.709 ( -0.000 -0.000 39.161) 39.161 1.709 ( 0.000 -0.000 39.161) 39.161 2.340 ( 0.000 -0.000 -53.259) 53.259 2.340 ( -0.000 0.000 53.259) 53.259 2.349 ( 0.000 0.000 -23.486) 23.486 2.349 ( 0.000 0.000 -23.486) 23.486 2.349 ( 0.000 0.000 23.486) 23.486 2.349 ( 0.000 0.000 23.486) 23.486 2.983 ( -0.000 0.000 -1.720) 1.720 2.983 ( 0.000 -0.000 1.720) 1.720 4.323 ( -0.000 0.000 -11.653) 11.653 4.323 ( 0.000 0.000 -11.653) 11.653 4.323 ( -0.000 0.000 11.653) 11.653 4.323 ( 0.000 0.000 11.653) 11.653 5.078 ( 0.000 0.000 -15.533) 15.533 5.078 ( 0.000 -0.000 -15.533) 15.533 5.078 ( 0.000 0.000 15.533) 15.533 5.078 ( -0.000 0.000 15.533) 15.533 5.555 ( 0.000 0.000 -7.288) 7.288 5.555 ( -0.000 -0.000 -7.288) 7.288 5.555 ( 0.000 0.000 7.288) 7.288 5.555 ( 0.000 0.000 7.288) 7.288 5.792 ( 0.000 -0.000 -2.880) 2.880 5.792 ( 0.000 0.000 2.880) 2.880 6.099 ( -0.000 0.000 -16.733) 16.733 6.099 ( 0.000 0.000 16.733) 16.733 6.319 ( 0.000 0.000 -10.291) 10.291 6.319 ( -0.000 0.000 -10.291) 10.291 6.319 ( -0.000 0.000 10.291) 10.291 6.319 ( 0.000 0.000 10.291) 10.291 7.264 ( 0.000 -0.000 -7.523) 7.523 7.264 ( -0.000 0.000 7.523) 7.523 10.673 ( 0.000 0.000 -0.166) 0.166 10.673 ( 0.000 0.000 0.166) 0.166 10.839 ( 0.000 0.000 -5.080) 5.080 10.839 ( 0.000 0.000 -5.080) 5.080 10.839 ( -0.000 -0.000 5.080) 5.080 10.839 ( 0.000 0.000 5.080) 5.080 13.558 ( 0.000 0.000 -0.576) 0.576 13.558 ( 0.000 -0.000 0.576) 0.576 13.627 ( -0.000 0.000 -2.334) 2.334 13.627 ( 0.000 -0.000 -2.334) 2.334 13.627 ( -0.000 0.000 2.334) 2.334 13.627 ( -0.000 0.000 2.334) 2.334 14.727 ( 0.000 0.000 -2.452) 2.452 14.727 ( 0.000 0.000 -2.452) 2.452 14.727 ( 0.000 0.000 2.452) 2.452 14.727 ( -0.000 0.000 2.452) 2.452 14.868 ( 0.000 0.000 -0.374) 0.374 14.868 ( 0.000 -0.000 -0.374) 0.374 14.868 ( 0.000 0.000 0.374) 0.374 14.868 ( 0.000 0.000 0.374) 0.374 14.895 ( 0.000 0.000 -2.246) 2.246 14.895 ( 0.000 0.000 2.246) 2.246 15.275 ( -0.000 0.000 -2.032) 2.032 15.275 ( 0.000 0.000 2.032) 2.032 16.030 ( 0.000 0.000 -3.226) 3.226 16.030 ( 0.000 0.000 -3.226) 3.226 16.030 ( 0.000 0.000 3.226) 3.226 16.030 ( 0.000 0.000 3.226) 3.226 16.406 ( 0.000 0.000 -6.632) 6.632 16.406 ( 0.000 -0.000 6.632) 6.632 18.421 ( 0.000 0.000 -1.309) 1.309 18.421 ( 0.000 -0.000 -1.309) 1.309 18.421 ( 0.000 -0.000 1.309) 1.309 18.421 ( 0.000 -0.000 1.309) 1.309 18.491 ( 0.000 0.000 -2.982) 2.982 18.491 ( 0.000 0.000 2.982) 2.982 65.671 ( 0.000 0.000 -1.451) 1.451 65.671 ( -0.000 0.000 -1.451) 1.451 65.671 ( -0.000 0.000 1.451) 1.451 65.671 ( -0.000 0.000 1.451) 1.451 65.952 ( 0.000 0.000 -1.947) 1.947 65.952 ( 0.000 0.000 -1.947) 1.947 65.952 ( 0.000 0.000 1.947) 1.947 65.952 ( 0.000 0.000 1.947) 1.947 66.380 ( -0.000 0.000 -0.747) 0.747 66.380 ( 0.000 -0.000 0.747) 0.747 67.485 ( -0.000 -0.000 -0.630) 0.630 67.485 ( 0.000 -0.000 0.630) 0.630 ======================= Grid point 148 (22/30) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -20.314 -11.729 -44.488) 50.294 1.324 ( -20.314 -11.729 44.488) 50.294 1.636 ( 8.496 4.905 -2.139) 10.041 1.636 ( 8.496 4.905 2.139) 10.041 1.762 ( 4.420 2.552 -33.274) 33.663 1.762 ( 4.420 2.552 33.274) 33.663 2.376 ( 2.644 1.527 -21.940) 22.151 2.376 ( 2.644 1.527 21.940) 22.151 2.410 ( 8.831 5.098 -22.962) 25.124 2.410 ( 8.831 5.098 22.962) 25.124 2.791 ( 24.385 14.078 -37.362) 46.784 2.791 ( 24.385 14.078 37.362) 46.784 3.035 ( 4.658 2.689 -1.950) 5.721 3.035 ( 4.658 2.689 1.950) 5.721 4.264 ( -5.247 -3.029 -11.691) 13.167 4.264 ( -5.247 -3.029 11.691) 13.167 4.288 ( -3.537 -2.042 -12.654) 13.297 4.288 ( -3.537 -2.042 12.654) 13.297 5.019 ( -5.526 -3.191 -14.429) 15.778 5.019 ( -5.526 -3.191 14.429) 15.778 5.035 ( -5.109 -2.950 -17.589) 18.552 5.035 ( -5.109 -2.950 17.589) 18.552 5.480 ( -7.828 -4.519 -0.568) 9.057 5.480 ( -7.828 -4.519 0.568) 9.057 5.487 ( -4.722 -2.726 -6.474) 8.464 5.487 ( -4.722 -2.726 6.474) 8.464 5.768 ( -4.496 -2.596 -1.685) 5.458 5.768 ( -4.496 -2.596 1.685) 5.458 5.941 ( -6.794 -3.922 -16.108) 17.917 5.941 ( -6.794 -3.922 16.108) 17.917 6.353 ( 2.432 1.404 -13.499) 13.788 6.353 ( 2.432 1.404 13.499) 13.788 6.420 ( 7.501 4.330 -7.497) 11.455 6.420 ( 7.501 4.330 7.497) 11.455 7.181 ( -5.946 -3.433 -8.242) 10.727 7.181 ( -5.946 -3.433 8.242) 10.727 10.692 ( 1.524 0.880 -0.440) 1.813 10.692 ( 1.524 0.880 0.440) 1.813 10.845 ( 0.564 0.326 -5.027) 5.069 10.845 ( 0.564 0.326 5.027) 5.069 10.867 ( 2.299 1.327 -5.227) 5.863 10.867 ( 2.299 1.327 5.227) 5.863 13.567 ( 0.729 0.421 -0.581) 1.022 13.567 ( 0.729 0.421 0.581) 1.022 13.622 ( -0.423 -0.244 -2.343) 2.393 13.622 ( -0.423 -0.244 2.343) 2.393 13.632 ( 0.374 0.216 -2.403) 2.441 13.632 ( 0.374 0.216 2.403) 2.441 14.731 ( 0.295 0.170 -2.208) 2.234 14.731 ( 0.295 0.170 2.208) 2.234 14.733 ( 0.458 0.265 -2.109) 2.175 14.733 ( 0.458 0.265 2.109) 2.175 14.857 ( -0.925 -0.534 -0.495) 1.177 14.857 ( -0.925 -0.534 0.495) 1.177 14.858 ( -0.603 -0.348 -0.889) 1.130 14.858 ( -0.603 -0.348 0.889) 1.130 14.894 ( -0.177 -0.102 -2.601) 2.609 14.894 ( -0.177 -0.102 2.601) 2.609 15.148 ( -7.519 -4.341 -2.965) 9.175 15.148 ( -7.519 -4.341 2.965) 9.175 16.028 ( -0.090 -0.052 -3.200) 3.201 16.028 ( -0.090 -0.052 3.200) 3.201 16.157 ( 7.205 4.160 -2.887) 8.806 16.157 ( 7.205 4.160 2.887) 8.806 16.373 ( -2.721 -1.571 -6.664) 7.368 16.373 ( -2.721 -1.571 6.664) 7.368 18.423 ( 0.194 0.112 -1.417) 1.434 18.423 ( 0.194 0.112 1.417) 1.434 18.441 ( 1.498 0.865 -1.215) 2.114 18.441 ( 1.498 0.865 1.215) 2.114 18.485 ( -0.373 -0.215 -2.717) 2.751 18.485 ( -0.373 -0.215 2.717) 2.751 65.672 ( 0.063 0.036 -1.471) 1.473 65.672 ( 0.063 0.036 1.471) 1.473 65.688 ( 1.191 0.687 -1.584) 2.097 65.688 ( 1.191 0.687 1.584) 2.097 65.889 ( -4.129 -2.384 -1.934) 5.145 65.889 ( -4.129 -2.384 1.934) 5.145 65.952 ( -0.020 -0.012 -1.951) 1.951 65.952 ( -0.020 -0.012 1.951) 1.951 66.422 ( 2.762 1.595 -1.619) 3.577 66.422 ( 2.762 1.595 1.619) 3.577 67.483 ( -0.094 -0.054 -0.568) 0.579 67.483 ( -0.094 -0.054 0.568) 0.579 ======================= Grid point 150 (23/30) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 9.545 5.511 -23.085) 25.581 1.151 ( 9.545 5.511 23.085) 25.581 1.820 ( 5.679 3.278 -24.916) 25.764 1.820 ( 5.679 3.278 24.916) 25.764 1.906 ( 7.656 4.420 -14.506) 16.987 1.906 ( 7.656 4.420 14.506) 16.987 2.500 ( 9.289 5.363 -17.108) 20.193 2.500 ( 9.289 5.363 17.108) 20.193 2.687 ( 14.686 8.479 -19.291) 25.685 2.687 ( 14.686 8.479 19.291) 25.685 3.191 ( 8.719 5.034 -1.935) 10.252 3.191 ( 8.719 5.034 1.935) 10.252 3.293 ( 18.041 10.416 -23.948) 31.741 3.293 ( 18.041 10.416 23.948) 31.741 4.083 ( -10.633 -6.139 -12.024) 17.185 4.083 ( -10.633 -6.139 12.024) 17.185 4.124 ( -12.005 -6.931 -16.350) 21.435 4.124 ( -12.005 -6.931 16.350) 21.435 4.792 ( -15.984 -9.229 -15.268) 23.954 4.792 ( -15.984 -9.229 15.268) 23.954 4.820 ( -11.417 -6.592 -9.424) 16.206 4.820 ( -11.417 -6.592 9.424) 16.206 5.197 ( -13.280 -7.667 -8.210) 17.394 5.197 ( -13.280 -7.667 8.210) 17.394 5.396 ( -2.823 -1.630 -6.186) 6.992 5.396 ( -2.823 -1.630 6.186) 6.992 5.573 ( -7.264 -4.194 -7.767) 11.432 5.573 ( -7.264 -4.194 7.767) 11.432 6.007 ( 7.112 4.106 -7.499) 11.121 6.007 ( 7.112 4.106 7.499) 11.121 6.406 ( 1.914 1.105 -19.095) 19.223 6.406 ( 1.914 1.105 19.095) 19.223 6.589 ( 6.184 3.570 -4.393) 8.383 6.589 ( 6.184 3.570 4.393) 8.383 7.047 ( -5.052 -2.917 -5.567) 8.063 7.047 ( -5.052 -2.917 5.567) 8.063 10.731 ( 1.541 0.889 -1.289) 2.197 10.731 ( 1.541 0.889 1.289) 2.197 10.867 ( 1.358 0.784 -4.740) 4.993 10.867 ( 1.358 0.784 4.740) 4.993 10.932 ( 3.150 1.819 -5.547) 6.633 10.932 ( 3.150 1.819 5.547) 6.633 13.587 ( 0.851 0.491 -0.773) 1.250 13.587 ( 0.851 0.491 0.773) 1.250 13.611 ( -0.375 -0.217 -2.195) 2.238 13.611 ( -0.375 -0.217 2.195) 2.238 13.642 ( 0.412 0.238 -2.464) 2.509 13.642 ( 0.412 0.238 2.464) 2.509 14.739 ( 0.381 0.220 -1.498) 1.561 14.739 ( 0.381 0.220 1.498) 1.561 14.743 ( 0.320 0.185 -0.608) 0.711 14.743 ( 0.320 0.185 0.608) 0.711 14.830 ( -1.336 -0.771 -0.628) 1.666 14.830 ( -1.336 -0.771 0.628) 1.666 14.853 ( 0.175 0.101 -1.126) 1.144 14.853 ( 0.175 0.101 1.126) 1.144 14.889 ( -0.141 -0.081 -3.574) 3.578 14.889 ( -0.141 -0.081 3.574) 3.578 15.014 ( -4.136 -2.388 -3.863) 6.142 15.014 ( -4.136 -2.388 3.863) 6.142 16.026 ( -0.122 -0.071 -3.160) 3.163 16.026 ( -0.122 -0.071 3.160) 3.163 16.239 ( -1.437 -0.830 -5.508) 5.753 16.239 ( -1.437 -0.830 5.508) 5.753 16.321 ( -0.138 -0.079 -6.169) 6.171 16.321 ( -0.138 -0.079 6.169) 6.171 18.429 ( 0.277 0.160 -1.673) 1.703 18.429 ( 0.277 0.160 1.673) 1.703 18.460 ( -0.299 -0.173 -2.152) 2.179 18.460 ( -0.299 -0.173 2.152) 2.179 18.494 ( 1.496 0.864 -0.833) 1.918 18.494 ( 1.496 0.864 0.833) 1.918 65.674 ( 0.088 0.051 -1.519) 1.522 65.674 ( 0.088 0.051 1.519) 1.522 65.707 ( 0.103 0.059 -1.219) 1.225 65.707 ( 0.103 0.059 1.219) 1.225 65.816 ( -1.728 -0.997 -2.280) 3.030 65.816 ( -1.728 -0.997 2.280) 3.030 65.951 ( -0.030 -0.017 -1.959) 1.959 65.951 ( -0.030 -0.017 1.959) 1.959 66.480 ( 2.173 1.255 -3.444) 4.261 66.480 ( 2.173 1.255 3.444) 4.261 67.480 ( -0.183 -0.105 -0.390) 0.443 67.480 ( -0.183 -0.105 0.390) 0.443 ======================= Grid point 152 (24/30) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 32.185 18.582 -26.897) 45.876 1.684 ( 32.185 18.582 26.897) 45.876 1.908 ( 2.462 1.422 -28.562) 28.703 1.908 ( 2.462 1.422 28.562) 28.703 2.029 ( 2.802 1.617 -17.226) 17.527 2.029 ( 2.802 1.617 17.226) 17.527 2.811 ( 17.004 9.818 -10.839) 22.428 2.811 ( 17.004 9.818 10.839) 22.428 3.011 ( 9.341 5.393 -18.034) 21.014 3.011 ( 9.341 5.393 18.034) 21.014 3.393 ( 7.262 4.192 -2.020) 8.625 3.393 ( 7.262 4.192 2.020) 8.625 3.463 ( -6.856 -3.959 -21.949) 23.333 3.463 ( -6.856 -3.959 21.949) 23.333 3.793 ( -13.732 -7.928 -13.456) 20.796 3.793 ( -13.732 -7.928 13.456) 20.796 3.795 ( -10.744 -6.203 -6.934) 14.213 3.795 ( -10.744 -6.203 6.934) 14.213 4.468 ( -8.551 -4.937 -5.824) 11.464 4.468 ( -8.551 -4.937 5.824) 11.464 4.553 ( -10.612 -6.127 -3.494) 12.742 4.553 ( -10.612 -6.127 3.494) 12.742 4.977 ( -6.560 -3.787 -5.542) 9.385 4.977 ( -6.560 -3.787 5.542) 9.385 5.356 ( -0.931 -0.537 -7.431) 7.509 5.356 ( -0.931 -0.537 7.431) 7.509 5.448 ( -3.951 -2.281 -9.233) 10.299 5.448 ( -3.951 -2.281 9.233) 10.299 6.162 ( 5.600 3.233 -3.275) 7.248 6.162 ( 5.600 3.233 3.275) 7.248 6.436 ( 0.777 0.449 -23.429) 23.446 6.436 ( 0.777 0.449 23.429) 23.446 6.667 ( 0.671 0.387 -3.904) 3.980 6.667 ( 0.671 0.387 3.904) 3.980 6.977 ( -0.954 -0.551 -12.027) 12.078 6.977 ( -0.954 -0.551 12.027) 12.078 10.756 ( 0.649 0.374 -2.280) 2.400 10.756 ( 0.649 0.374 2.280) 2.400 10.901 ( 1.367 0.789 -4.397) 4.672 10.901 ( 1.367 0.789 4.397) 4.672 10.996 ( 2.168 1.251 -5.818) 6.334 10.996 ( 2.168 1.251 5.818) 6.334 13.591 ( -0.300 -0.173 -2.137) 2.165 13.591 ( -0.300 -0.173 2.137) 2.165 13.618 ( 0.670 0.387 -0.926) 1.207 13.618 ( 0.670 0.387 0.926) 1.207 13.649 ( 0.246 0.142 -2.500) 2.516 13.649 ( 0.246 0.142 2.500) 2.516 14.746 ( 0.191 0.110 -0.441) 0.492 14.746 ( 0.191 0.110 0.441) 0.492 14.749 ( 0.198 0.114 -0.515) 0.564 14.749 ( 0.198 0.114 0.515) 0.564 14.803 ( -0.916 -0.529 -0.743) 1.293 14.803 ( -0.916 -0.529 0.743) 1.293 14.851 ( -0.441 -0.255 -1.009) 1.130 14.851 ( -0.441 -0.255 1.009) 1.130 14.899 ( 0.978 0.565 -3.877) 4.038 14.899 ( 0.978 0.565 3.877) 4.038 14.950 ( -1.687 -0.974 -5.680) 6.005 14.950 ( -1.687 -0.974 5.680) 6.005 16.023 ( -0.083 -0.048 -3.152) 3.153 16.023 ( -0.083 -0.048 3.152) 3.153 16.165 ( -3.266 -1.885 -5.847) 6.958 16.165 ( -3.266 -1.885 5.847) 6.958 16.331 ( 0.211 0.122 -7.836) 7.840 16.331 ( 0.211 0.122 7.836) 7.840 18.435 ( 0.197 0.114 -1.925) 1.938 18.435 ( 0.197 0.114 1.925) 1.938 18.449 ( -0.436 -0.252 -2.760) 2.806 18.449 ( -0.436 -0.252 2.760) 2.806 18.527 ( 1.130 0.652 -1.667) 2.117 18.527 ( 1.130 0.652 1.667) 2.117 65.676 ( 0.062 0.036 -1.566) 1.568 65.676 ( 0.062 0.036 1.566) 1.568 65.693 ( -0.870 -0.502 -2.154) 2.377 65.693 ( -0.870 -0.502 2.154) 2.377 65.807 ( 0.367 0.212 -4.378) 4.398 65.807 ( 0.367 0.212 4.378) 4.398 65.950 ( -0.022 -0.013 -1.963) 1.963 65.950 ( -0.022 -0.013 1.963) 1.963 66.518 ( 1.165 0.673 -4.585) 4.778 66.518 ( 1.165 0.673 4.585) 4.778 67.476 ( -0.171 -0.099 -0.177) 0.265 67.476 ( -0.171 -0.099 0.177) 0.265 ======================= Grid point 154 (25/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 0.000 0.000 -28.753) 28.753 1.936 ( 0.000 0.000 28.753) 28.753 2.056 ( 0.000 0.000 -18.229) 18.229 2.056 ( 0.000 0.000 18.229) 18.229 2.282 ( 0.000 0.000 -5.967) 5.967 2.282 ( -0.000 -0.000 5.967) 5.967 2.823 ( 0.000 0.000 -0.444) 0.444 2.823 ( 0.000 0.000 0.444) 0.444 3.124 ( -0.000 -0.000 -0.481) 0.481 3.124 ( 0.000 0.000 0.481) 0.481 3.385 ( 0.000 0.000 -3.063) 3.063 3.385 ( 0.000 0.000 3.063) 3.063 3.548 ( 0.000 0.000 -3.286) 3.286 3.548 ( 0.000 0.000 3.286) 3.286 3.561 ( -0.000 -0.000 -7.469) 7.469 3.561 ( -0.000 -0.000 7.469) 7.469 3.633 ( 0.000 0.000 -9.430) 9.430 3.633 ( 0.000 0.000 9.430) 9.430 4.404 ( 0.000 0.000 -4.016) 4.016 4.404 ( 0.000 0.000 4.016) 4.016 4.413 ( 0.000 0.000 -1.233) 1.233 4.413 ( 0.000 0.000 1.233) 1.233 4.896 ( 0.000 0.000 -2.353) 2.353 4.896 ( 0.000 0.000 2.353) 2.353 5.346 ( 0.000 0.000 -7.827) 7.827 5.346 ( 0.000 0.000 7.827) 7.827 5.401 ( 0.000 0.000 -10.469) 10.469 5.401 ( 0.000 0.000 10.469) 10.469 6.231 ( 0.000 0.000 -1.578) 1.578 6.231 ( 0.000 0.000 1.578) 1.578 6.444 ( 0.000 0.000 -25.010) 25.010 6.444 ( 0.000 0.000 25.010) 25.010 6.662 ( -0.000 -0.000 -7.023) 7.023 6.662 ( 0.000 0.000 7.023) 7.023 6.975 ( 0.000 0.000 -17.124) 17.124 6.975 ( 0.000 0.000 17.124) 17.124 10.762 ( 0.000 0.000 -2.642) 2.642 10.762 ( 0.000 0.000 2.642) 2.642 10.918 ( 0.000 0.000 -4.319) 4.319 10.918 ( 0.000 0.000 4.319) 4.319 11.022 ( 0.000 0.000 -5.918) 5.918 11.022 ( 0.000 0.000 5.918) 5.918 13.587 ( 0.000 0.000 -2.304) 2.304 13.587 ( 0.000 0.000 2.304) 2.304 13.626 ( 0.000 0.000 -0.803) 0.803 13.626 ( 0.000 0.000 0.803) 0.803 13.652 ( 0.000 0.000 -2.517) 2.517 13.652 ( 0.000 0.000 2.517) 2.517 14.748 ( 0.000 0.000 -0.241) 0.241 14.748 ( 0.000 0.000 0.241) 0.241 14.751 ( 0.000 0.000 -0.538) 0.538 14.751 ( 0.000 0.000 0.538) 0.538 14.792 ( 0.000 0.000 -0.942) 0.942 14.792 ( 0.000 0.000 0.942) 0.942 14.844 ( 0.000 0.000 -0.933) 0.933 14.844 ( 0.000 0.000 0.933) 0.933 14.915 ( 0.000 0.000 -0.671) 0.671 14.915 ( 0.000 0.000 0.671) 0.671 14.930 ( 0.000 0.000 -7.937) 7.937 14.930 ( 0.000 0.000 7.937) 7.937 16.022 ( 0.000 0.000 -3.158) 3.158 16.022 ( 0.000 0.000 3.158) 3.158 16.124 ( 0.000 0.000 -5.588) 5.588 16.124 ( 0.000 0.000 5.588) 5.588 16.332 ( 0.000 0.000 -8.337) 8.337 16.332 ( 0.000 0.000 8.337) 8.337 18.437 ( 0.000 0.000 -2.029) 2.029 18.437 ( 0.000 0.000 2.029) 2.029 18.444 ( 0.000 0.000 -2.808) 2.808 18.444 ( 0.000 0.000 2.808) 2.808 18.541 ( 0.000 0.000 -1.867) 1.867 18.541 ( 0.000 0.000 1.867) 1.867 65.676 ( 0.000 0.000 -1.586) 1.586 65.676 ( 0.000 0.000 1.586) 1.586 65.682 ( 0.000 0.000 -2.088) 2.088 65.682 ( 0.000 0.000 2.088) 2.088 65.813 ( 0.000 0.000 -4.601) 4.601 65.813 ( 0.000 0.000 4.601) 4.601 65.950 ( 0.000 0.000 -1.964) 1.964 65.950 ( 0.000 0.000 1.964) 1.964 66.532 ( 0.000 0.000 -4.915) 4.915 66.532 ( 0.000 0.000 4.915) 4.915 67.474 ( 0.000 0.000 -0.080) 0.080 67.474 ( 0.000 0.000 0.080) 0.080 ======================= Grid point 166 (26/30) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -4.116 -7.130 -29.321) 30.454 1.058 ( -4.116 -7.130 29.321) 30.454 1.833 ( 7.854 13.604 -5.827) 16.754 1.833 ( 7.854 13.604 5.827) 16.754 1.878 ( 4.696 8.133 -23.671) 25.466 1.878 ( 4.696 8.133 23.671) 25.466 2.412 ( 2.064 3.576 -20.055) 20.476 2.412 ( 2.064 3.576 20.055) 20.476 2.619 ( 8.221 14.240 -19.603) 25.586 2.619 ( 8.221 14.240 19.603) 25.586 3.087 ( 5.627 9.747 -10.502) 15.393 3.087 ( 5.627 9.747 10.502) 15.393 3.222 ( 10.715 18.559 -15.656) 26.540 3.222 ( 10.715 18.559 15.656) 26.540 4.138 ( -5.577 -9.660 -11.723) 16.181 4.138 ( -5.577 -9.660 11.723) 16.181 4.192 ( -5.118 -8.865 -14.961) 18.128 4.192 ( -5.118 -8.865 14.961) 18.128 4.869 ( -8.111 -14.048 -14.553) 21.793 4.869 ( -8.111 -14.048 14.553) 21.793 4.905 ( -4.967 -8.603 -4.333) 10.838 4.905 ( -4.967 -8.603 4.333) 10.838 5.269 ( -6.487 -11.236 -3.536) 13.447 5.269 ( -6.487 -11.236 3.536) 13.447 5.444 ( -4.688 -8.120 -12.572) 15.683 5.444 ( -4.688 -8.120 12.572) 15.683 5.642 ( -3.125 -5.412 -4.213) 7.536 5.642 ( -3.125 -5.412 4.213) 7.536 5.908 ( 1.220 2.113 -9.815) 10.114 5.908 ( 1.220 2.113 9.815) 10.114 6.402 ( 0.927 1.606 -8.050) 8.261 6.402 ( 0.927 1.606 8.050) 8.261 6.563 ( 5.775 10.003 -2.788) 11.882 6.563 ( 5.775 10.003 2.788) 11.882 7.075 ( -3.673 -6.361 -6.036) 9.508 7.075 ( -3.673 -6.361 6.036) 9.508 10.724 ( 1.194 2.069 -0.902) 2.554 10.724 ( 1.194 2.069 0.902) 2.554 10.856 ( 0.520 0.901 -4.981) 5.089 10.856 ( 0.520 0.901 4.981) 5.089 10.913 ( 1.755 3.041 -5.356) 6.404 10.913 ( 1.755 3.041 5.356) 6.404 13.582 ( 0.605 1.048 -0.608) 1.355 13.582 ( 0.605 1.048 0.608) 1.355 13.614 ( -0.288 -0.498 -2.358) 2.427 13.614 ( -0.288 -0.498 2.358) 2.427 13.638 ( 0.202 0.351 -2.419) 2.453 13.638 ( 0.202 0.351 2.419) 2.453 14.734 ( 0.076 0.132 -1.021) 1.033 14.734 ( 0.076 0.132 1.021) 1.033 14.743 ( 0.295 0.511 -0.365) 0.694 14.743 ( 0.295 0.511 0.365) 0.694 14.838 ( -0.742 -1.286 -0.433) 1.547 14.838 ( -0.742 -1.286 0.433) 1.547 14.854 ( 0.065 0.112 -0.706) 0.718 14.854 ( 0.065 0.112 0.706) 0.718 14.890 ( -0.144 -0.250 -3.218) 3.231 14.890 ( -0.144 -0.250 3.218) 3.231 15.043 ( -2.883 -4.993 -1.577) 5.977 15.043 ( -2.883 -4.993 1.577) 5.977 16.026 ( -0.109 -0.189 -2.862) 2.870 16.026 ( -0.109 -0.189 2.862) 2.870 16.244 ( 1.451 2.514 -2.445) 3.795 16.244 ( 1.451 2.514 2.445) 3.795 16.321 ( -1.611 -2.790 -5.725) 6.570 16.321 ( -1.611 -2.790 5.725) 6.570 18.428 ( 0.191 0.332 -1.435) 1.485 18.428 ( 0.191 0.332 1.435) 1.485 18.462 ( 0.266 0.461 -1.041) 1.170 18.462 ( 0.266 0.461 1.041) 1.170 18.485 ( 0.448 0.775 -0.495) 1.023 18.485 ( 0.448 0.775 0.495) 1.023 65.673 ( 0.062 0.107 -1.506) 1.512 65.673 ( 0.062 0.107 1.506) 1.512 65.707 ( 0.527 0.913 -0.933) 1.408 65.707 ( 0.527 0.913 0.933) 1.408 65.825 ( -1.847 -3.199 -0.645) 3.750 65.825 ( -1.847 -3.199 0.645) 3.750 65.954 ( 0.145 0.251 -1.811) 1.834 65.954 ( 0.145 0.251 1.811) 1.834 66.466 ( 1.375 2.381 -2.630) 3.805 66.466 ( 1.375 2.381 2.630) 3.805 67.481 ( -0.104 -0.180 -0.444) 0.490 67.481 ( -0.104 -0.180 0.444) 0.490 ======================= Grid point 168 (27/30) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 22.160 5.145 -15.053) 27.278 1.222 ( 22.160 5.145 15.053) 27.278 2.029 ( 1.202 12.054 -16.982) 20.860 2.029 ( 1.202 12.054 16.982) 20.860 2.102 ( 2.808 17.736 -9.167) 20.161 2.102 ( 2.808 17.736 9.167) 20.161 2.566 ( 14.039 2.637 -15.492) 21.072 2.566 ( 14.039 2.637 15.492) 21.072 2.924 ( 10.225 12.079 -16.174) 22.628 2.924 ( 10.225 12.079 16.174) 22.628 3.289 ( 8.850 7.238 -4.336) 12.227 3.289 ( 8.850 7.238 4.336) 12.227 3.500 ( 0.814 2.725 -5.496) 6.188 3.500 ( 0.814 2.725 5.496) 6.188 3.894 ( -10.841 -12.663 -8.971) 18.931 3.894 ( -10.841 -12.663 8.971) 18.931 3.933 ( -8.679 -7.847 -7.083) 13.678 3.933 ( -8.679 -7.847 7.083) 13.678 4.567 ( -9.657 -9.840 -4.709) 14.569 4.567 ( -9.657 -9.840 4.709) 14.569 4.699 ( -10.346 -5.984 -4.582) 12.800 4.699 ( -10.346 -5.984 4.582) 12.800 5.022 ( -7.877 -10.772 -5.576) 14.463 5.022 ( -7.877 -10.772 5.576) 14.463 5.332 ( 0.013 -3.456 -7.297) 8.074 5.332 ( 0.013 -3.456 7.297) 8.074 5.552 ( -6.352 0.975 -4.035) 7.588 5.552 ( -6.352 0.975 4.035) 7.588 5.980 ( 7.658 -6.134 -5.641) 11.317 5.980 ( 7.658 -6.134 5.641) 11.317 6.430 ( 1.652 1.564 -10.006) 10.261 6.430 ( 1.652 1.564 10.006) 10.261 6.736 ( 0.228 9.331 -9.939) 13.635 6.736 ( 0.228 9.331 9.939) 13.635 6.967 ( -0.973 -4.471 -5.865) 7.438 6.967 ( -0.973 -4.471 5.865) 7.438 10.762 ( 0.524 2.130 -1.728) 2.792 10.762 ( 0.524 2.130 1.728) 2.792 10.883 ( 1.478 0.966 -4.819) 5.132 10.883 ( 1.478 0.966 4.819) 5.132 10.972 ( 1.961 1.779 -5.596) 6.191 10.972 ( 1.961 1.779 5.596) 6.191 13.599 ( -0.305 0.568 -1.644) 1.766 13.599 ( -0.305 0.568 1.644) 1.766 13.610 ( 0.616 0.222 -1.415) 1.559 13.610 ( 0.616 0.222 1.415) 1.559 13.644 ( 0.269 -0.019 -2.411) 2.426 13.644 ( 0.269 -0.019 2.411) 2.426 14.737 ( 0.363 -0.214 -0.567) 0.707 14.737 ( 0.363 -0.214 0.567) 0.707 14.749 ( 0.054 0.150 -0.630) 0.650 14.749 ( 0.054 0.150 0.630) 0.650 14.813 ( -0.831 -0.790 -0.765) 1.378 14.813 ( -0.831 -0.790 0.765) 1.378 14.857 ( -0.301 -0.042 -0.828) 0.882 14.857 ( -0.301 -0.042 0.828) 0.882 14.893 ( 0.578 0.729 -3.739) 3.853 14.893 ( 0.578 0.729 3.739) 3.853 14.969 ( -1.819 -1.846 -2.915) 3.900 14.969 ( -1.819 -1.846 2.915) 3.900 16.022 ( -0.046 -0.297 -2.633) 2.650 16.022 ( -0.046 -0.297 2.633) 2.650 16.206 ( -3.478 -2.435 -4.910) 6.491 16.206 ( -3.478 -2.435 4.910) 6.491 16.312 ( 1.012 -0.910 -4.942) 5.126 16.312 ( 1.012 -0.910 4.942) 5.126 18.434 ( 0.118 0.257 -1.648) 1.672 18.434 ( 0.118 0.257 1.648) 1.672 18.456 ( -0.481 -0.124 -2.379) 2.431 18.456 ( -0.481 -0.124 2.379) 2.431 18.514 ( 1.230 1.050 -1.264) 2.053 18.514 ( 1.230 1.050 1.264) 2.053 65.676 ( 0.063 0.153 -1.601) 1.609 65.676 ( 0.063 0.153 1.601) 1.609 65.709 ( -0.933 0.102 -1.754) 1.990 65.709 ( -0.933 0.102 1.754) 1.990 65.788 ( 0.409 -1.547 -3.032) 3.428 65.788 ( 0.409 -1.547 3.032) 3.428 65.960 ( -0.132 0.840 -1.775) 1.968 65.960 ( -0.132 0.840 1.775) 1.968 66.507 ( 1.190 1.276 -3.551) 3.957 66.507 ( 1.190 1.276 3.551) 3.957 67.477 ( -0.148 -0.252 -0.229) 0.372 67.477 ( -0.148 -0.252 0.229) 0.372 ======================= Grid point 170 (28/30) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 20.005 -4.137 -26.540) 33.491 1.665 ( 20.005 -4.137 26.540) 33.491 2.132 ( -2.447 9.583 -8.631) 13.127 2.132 ( -2.447 9.583 8.631) 13.127 2.344 ( 7.122 22.357 -17.412) 29.219 2.344 ( 7.122 22.357 17.412) 29.219 2.909 ( 11.754 -1.304 -10.521) 15.828 2.909 ( 11.754 -1.304 10.521) 15.828 2.949 ( -7.297 -9.603 -12.494) 17.365 2.949 ( -7.297 -9.603 12.494) 17.365 3.342 ( -3.027 -8.702 -3.766) 9.953 3.342 ( -3.027 -8.702 3.766) 9.953 3.448 ( 2.753 -0.994 -5.406) 6.147 3.448 ( 2.753 -0.994 5.406) 6.147 3.650 ( -2.462 3.492 -7.078) 8.267 3.650 ( -2.462 3.492 7.078) 8.267 3.848 ( -9.614 6.904 -13.006) 17.586 3.848 ( -9.614 6.904 13.006) 17.586 4.417 ( -1.846 -0.560 -2.837) 3.431 4.417 ( -1.846 -0.560 2.837) 3.431 4.481 ( -8.183 -1.328 -4.372) 9.372 4.481 ( -8.183 -1.328 4.372) 9.372 4.852 ( -0.412 -8.522 -3.503) 9.223 4.852 ( -0.412 -8.522 3.503) 9.223 5.338 ( 1.540 0.229 -8.724) 8.861 5.338 ( 1.540 0.229 8.724) 8.861 5.455 ( -5.416 1.562 -5.182) 7.657 5.455 ( -5.416 1.562 5.182) 7.657 6.021 ( 8.787 -13.683 -5.560) 17.186 6.021 ( 8.787 -13.683 5.560) 17.186 6.500 ( 2.089 4.315 -10.672) 11.699 6.500 ( 2.089 4.315 10.672) 11.699 6.711 ( -5.209 0.621 -9.171) 10.566 6.711 ( -5.209 0.621 9.171) 10.566 6.984 ( 0.930 2.689 -12.483) 12.803 6.984 ( 0.930 2.689 12.483) 12.803 10.780 ( -0.645 1.939 -2.453) 3.193 10.780 ( -0.645 1.939 2.453) 3.193 10.915 ( 0.786 0.771 -4.597) 4.727 10.915 ( 0.786 0.771 4.597) 4.727 11.007 ( 1.233 -0.307 -5.806) 5.943 11.007 ( 1.233 -0.307 5.806) 5.943 13.594 ( -0.501 0.486 -2.299) 2.402 13.594 ( -0.501 0.486 2.299) 2.402 13.626 ( 0.379 0.402 -0.801) 0.973 13.626 ( 0.379 0.402 0.801) 0.973 13.647 ( 0.291 -0.440 -2.453) 2.509 13.647 ( 0.291 -0.440 2.453) 2.509 14.741 ( 0.385 -0.381 -0.404) 0.676 14.741 ( 0.385 -0.381 0.404) 0.676 14.750 ( 0.085 -0.040 -0.485) 0.494 14.750 ( 0.085 -0.040 0.485) 0.494 14.797 ( -0.505 -0.050 -1.002) 1.124 14.797 ( -0.505 -0.050 1.002) 1.124 14.846 ( -0.359 -0.336 -0.806) 0.944 14.846 ( -0.359 -0.336 0.806) 0.944 14.911 ( 0.529 -0.015 -1.079) 1.202 14.911 ( 0.529 -0.015 1.079) 1.202 14.942 ( -0.778 0.665 -6.220) 6.304 14.942 ( -0.778 0.665 6.220) 6.304 16.019 ( 0.096 -0.310 -2.438) 2.460 16.019 ( 0.096 -0.310 2.438) 2.460 16.137 ( -1.851 -0.952 -5.012) 5.427 16.137 ( -1.851 -0.952 5.012) 5.427 16.314 ( 0.875 -1.683 -6.678) 6.942 16.314 ( 0.875 -1.683 6.678) 6.942 18.436 ( 0.032 -0.048 -1.294) 1.295 18.436 ( 0.032 -0.048 1.294) 1.295 18.450 ( -0.371 0.378 -1.061) 1.186 18.450 ( -0.371 0.378 1.061) 1.186 18.537 ( 0.550 0.327 -1.607) 1.730 18.537 ( 0.550 0.327 1.607) 1.730 65.678 ( 0.042 0.185 -1.546) 1.557 65.678 ( 0.042 0.185 1.546) 1.557 65.692 ( -0.985 0.495 -1.695) 2.022 65.692 ( -0.985 0.495 1.695) 2.022 65.790 ( 1.218 -1.686 -3.998) 4.507 65.790 ( 1.218 -1.686 3.998) 4.507 65.965 ( -0.535 1.202 -1.786) 2.218 65.965 ( -0.535 1.202 1.786) 2.218 66.529 ( 0.463 0.399 -3.959) 4.006 66.529 ( 0.463 0.399 3.959) 4.006 67.473 ( -0.018 -0.226 -0.052) 0.233 67.473 ( -0.018 -0.226 0.052) 0.233 ======================= Grid point 184 (29/30) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 8.669 15.016 -14.552) 22.636 1.433 ( 8.669 15.016 14.552) 22.636 2.226 ( 3.900 6.755 -14.485) 16.452 2.226 ( 3.900 6.755 14.485) 16.452 2.453 ( 7.467 12.933 -9.319) 17.603 2.453 ( 7.467 12.933 9.319) 17.603 2.667 ( 5.783 10.017 -8.834) 14.554 2.667 ( 5.783 10.017 8.834) 14.554 3.016 ( -4.572 -7.918 -2.753) 9.549 3.016 ( -4.572 -7.918 2.753) 9.549 3.325 ( -3.783 -6.552 -6.487) 9.966 3.325 ( -3.783 -6.552 6.487) 9.966 3.421 ( -1.526 -2.643 -6.012) 6.743 3.421 ( -1.526 -2.643 6.012) 6.743 3.691 ( 0.327 0.566 -2.037) 2.139 3.691 ( 0.327 0.566 2.037) 2.139 3.971 ( 2.620 4.538 -12.970) 13.988 3.971 ( 2.620 4.538 12.970) 13.988 4.437 ( -2.045 -3.543 -2.077) 4.588 4.437 ( -2.045 -3.543 2.077) 4.588 4.582 ( -3.583 -6.206 -16.993) 18.442 4.582 ( -3.583 -6.206 16.993) 18.442 4.792 ( -5.916 -10.248 -3.930) 12.468 4.792 ( -5.916 -10.248 3.930) 12.468 5.317 ( 1.118 1.936 -0.040) 2.236 5.317 ( 1.118 1.936 0.040) 2.236 5.551 ( -1.114 -1.929 -1.388) 2.625 5.551 ( -1.114 -1.929 1.388) 2.625 5.826 ( -4.282 -7.416 -3.124) 9.115 5.826 ( -4.282 -7.416 3.124) 9.115 6.489 ( 2.580 4.469 -6.112) 7.999 6.489 ( 2.580 4.469 6.112) 7.999 6.773 ( -3.340 -5.784 -12.538) 14.206 6.773 ( -3.340 -5.784 12.538) 14.206 6.988 ( 3.488 6.041 -3.839) 7.963 6.988 ( 3.488 6.041 3.839) 7.963 10.801 ( 0.884 1.531 -2.028) 2.691 10.801 ( 0.884 1.531 2.028) 2.691 10.910 ( 1.027 1.779 -5.161) 5.555 10.910 ( 1.027 1.779 5.161) 5.555 10.991 ( 0.042 0.073 -5.600) 5.601 10.991 ( 0.042 0.073 5.600) 5.601 13.606 ( 0.122 0.211 -2.346) 2.359 13.606 ( 0.122 0.211 2.346) 2.359 13.621 ( 0.398 0.689 -0.884) 1.190 13.621 ( 0.398 0.689 0.884) 1.190 13.641 ( -0.187 -0.324 -2.172) 2.204 13.641 ( -0.187 -0.324 2.172) 2.204 14.734 ( 0.012 0.020 -0.278) 0.279 14.734 ( 0.012 0.020 0.278) 0.279 14.749 ( -0.036 -0.062 -0.714) 0.718 14.749 ( -0.036 -0.062 0.714) 0.718 14.803 ( -0.163 -0.282 -1.038) 1.088 14.803 ( -0.163 -0.282 1.038) 1.088 14.848 ( -0.404 -0.700 -0.483) 0.942 14.848 ( -0.404 -0.700 0.483) 0.942 14.904 ( -0.019 -0.033 -0.772) 0.773 14.904 ( -0.019 -0.033 0.772) 0.773 14.955 ( 0.279 0.483 -2.209) 2.279 14.955 ( 0.279 0.483 2.209) 2.279 16.016 ( -0.121 -0.210 -1.752) 1.768 16.016 ( -0.121 -0.210 1.752) 1.768 16.153 ( -1.450 -2.512 -4.639) 5.471 16.153 ( -1.450 -2.512 4.639) 5.471 16.292 ( -0.526 -0.912 -2.797) 2.989 16.292 ( -0.526 -0.912 2.797) 2.989 18.436 ( -0.043 -0.074 -2.245) 2.247 18.436 ( -0.043 -0.074 2.245) 2.247 18.457 ( 0.067 0.116 -1.592) 1.597 18.457 ( 0.067 0.116 1.592) 1.597 18.533 ( 0.446 0.772 -0.982) 1.327 18.533 ( 0.446 0.772 0.982) 1.327 65.679 ( 0.076 0.132 -1.887) 1.893 65.679 ( 0.076 0.132 1.887) 1.893 65.711 ( 0.064 0.112 -2.286) 2.290 65.711 ( 0.064 0.112 2.286) 2.290 65.763 ( -0.555 -0.962 -3.161) 3.350 65.763 ( -0.555 -0.962 3.161) 3.350 65.977 ( 0.430 0.745 -1.273) 1.536 65.977 ( 0.430 0.745 1.273) 1.536 66.527 ( 0.419 0.725 -2.574) 2.707 66.527 ( 0.419 0.725 2.574) 2.707 67.471 ( -0.144 -0.250 -0.025) 0.290 67.471 ( -0.144 -0.250 0.025) 0.290 ======================= Grid point 186 (30/30) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 7.23e-05 7.23e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( -0.568 0.984 -13.660) 13.707 1.643 ( -0.568 0.984 13.660) 13.707 2.273 ( -0.289 0.500 -17.057) 17.067 2.273 ( -0.289 0.500 17.057) 17.067 2.577 ( -3.882 6.725 -2.544) 8.171 2.577 ( -3.882 6.725 2.544) 8.171 2.800 ( -0.133 0.230 -0.582) 0.640 2.800 ( -0.133 0.230 0.582) 0.640 2.890 ( 4.475 -7.751 -10.463) 13.769 2.890 ( 4.475 -7.751 10.463) 13.769 3.223 ( -1.499 2.596 -4.370) 5.299 3.223 ( -1.499 2.596 4.370) 5.299 3.362 ( 3.351 -5.805 -5.103) 8.425 3.362 ( 3.351 -5.805 5.103) 8.425 3.808 ( -3.079 5.333 -1.842) 6.427 3.808 ( -3.079 5.333 1.842) 6.427 3.985 ( -3.414 5.913 -13.776) 15.375 3.985 ( -3.414 5.913 13.776) 15.375 4.411 ( 0.524 -0.908 -0.828) 1.336 4.411 ( 0.524 -0.908 0.828) 1.336 4.494 ( -1.180 2.043 -19.532) 19.674 4.494 ( -1.180 2.043 19.532) 19.674 4.691 ( 3.423 -5.929 -1.664) 7.045 4.691 ( 3.423 -5.929 1.664) 7.045 5.366 ( -0.987 1.709 -8.070) 8.308 5.366 ( -0.987 1.709 8.070) 8.308 5.496 ( -1.536 2.660 -2.036) 3.685 5.496 ( -1.536 2.660 2.036) 3.685 5.752 ( 6.255 -10.835 -4.525) 13.304 5.752 ( 6.255 -10.835 4.525) 13.304 6.569 ( -1.437 2.489 -0.278) 2.888 6.569 ( -1.437 2.489 0.278) 2.888 6.673 ( 1.553 -2.690 -6.695) 7.381 6.673 ( 1.553 -2.690 6.695) 7.381 7.057 ( -1.636 2.834 -3.069) 4.486 7.057 ( -1.636 2.834 3.069) 4.486 10.816 ( -0.705 1.221 -2.262) 2.665 10.816 ( -0.705 1.221 2.262) 2.665 10.937 ( -0.845 1.463 -5.193) 5.461 10.937 ( -0.845 1.463 5.193) 5.461 10.984 ( 0.981 -1.700 -5.626) 5.959 10.984 ( 0.981 -1.700 5.626) 5.959 13.608 ( -0.457 0.792 -2.184) 2.368 13.608 ( -0.457 0.792 2.184) 2.368 13.631 ( 0.030 -0.053 -0.180) 0.190 13.631 ( 0.030 -0.053 0.180) 0.190 13.634 ( 0.305 -0.529 -1.377) 1.506 13.634 ( 0.305 -0.529 1.377) 1.506 14.736 ( 0.072 -0.125 -0.213) 0.258 14.736 ( 0.072 -0.125 0.213) 0.258 14.748 ( 0.053 -0.092 -0.697) 0.705 14.748 ( 0.053 -0.092 0.697) 0.705 14.800 ( -0.147 0.254 -0.771) 0.824 14.800 ( -0.147 0.254 0.771) 0.824 14.839 ( 0.179 -0.310 -0.557) 0.662 14.839 ( 0.179 -0.310 0.557) 0.662 14.902 ( 0.255 -0.442 -0.094) 0.518 14.902 ( 0.255 -0.442 0.094) 0.518 14.964 ( -0.505 0.875 -2.500) 2.697 14.964 ( -0.505 0.875 2.500) 2.697 16.014 ( 0.074 -0.128 -1.001) 1.011 16.014 ( 0.074 -0.128 1.001) 1.011 16.125 ( 0.193 -0.334 -4.685) 4.700 16.125 ( 0.193 -0.334 4.685) 4.701 16.282 ( 0.614 -1.063 -2.799) 3.057 16.282 ( 0.614 -1.063 2.799) 3.057 18.434 ( 0.043 -0.074 -2.404) 2.406 18.434 ( 0.043 -0.074 2.404) 2.406 18.458 ( -0.167 0.288 -0.756) 0.826 18.458 ( -0.167 0.288 0.756) 0.826 18.541 ( -0.052 0.089 -0.797) 0.804 18.541 ( -0.052 0.089 0.797) 0.804 65.680 ( -0.016 0.028 -2.073) 2.073 65.680 ( -0.016 0.028 2.073) 2.073 65.712 ( -0.808 1.399 -2.262) 2.780 65.712 ( -0.808 1.399 2.262) 2.780 65.753 ( 1.076 -1.863 -3.159) 3.822 65.753 ( 1.076 -1.863 3.159) 3.822 65.985 ( -0.365 0.632 -0.843) 1.115 65.985 ( -0.365 0.632 0.843) 1.115 66.534 ( -0.059 0.102 -1.726) 1.730 66.534 ( -0.059 0.102 1.726) 1.730 67.469 ( 0.075 -0.130 -0.072) 0.167 67.469 ( 0.075 -0.130 0.072) 0.167 =================== 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 3/21504 10.0 194.035 194.035 254.434 -0.000 -0.000 -0.000 3/21504 20.0 58.550 58.550 98.357 0.000 0.000 -0.000 3/21504 30.0 26.359 26.359 45.682 0.000 0.000 -0.000 3/21504 40.0 15.502 15.502 27.131 0.000 0.000 -0.000 3/21504 50.0 10.601 10.601 18.624 0.000 0.000 -0.000 3/21504 60.0 7.964 7.964 14.008 0.000 0.000 -0.000 3/21504 70.0 6.361 6.361 11.193 0.000 0.000 -0.000 3/21504 80.0 5.299 5.299 9.323 0.000 0.000 -0.000 3/21504 90.0 4.546 4.546 7.998 0.000 0.000 -0.000 3/21504 100.0 3.987 3.987 7.013 0.000 0.000 -0.000 3/21504 110.0 3.554 3.554 6.252 0.000 0.000 -0.000 3/21504 120.0 3.209 3.209 5.646 0.000 0.000 -0.000 3/21504 130.0 2.927 2.927 5.152 0.000 0.000 -0.000 3/21504 140.0 2.693 2.693 4.741 0.000 0.000 -0.000 3/21504 150.0 2.494 2.494 4.394 0.000 0.000 -0.000 3/21504 160.0 2.324 2.324 4.095 0.000 0.000 -0.000 3/21504 170.0 2.176 2.176 3.837 0.000 0.000 -0.000 3/21504 180.0 2.047 2.047 3.610 0.000 0.000 -0.000 3/21504 190.0 1.932 1.932 3.409 0.000 0.000 -0.000 3/21504 200.0 1.830 1.830 3.231 0.000 0.000 -0.000 3/21504 210.0 1.738 1.738 3.070 0.000 0.000 -0.000 3/21504 220.0 1.656 1.656 2.926 0.000 0.000 -0.000 3/21504 230.0 1.581 1.581 2.794 0.000 0.000 -0.000 3/21504 240.0 1.512 1.512 2.674 0.000 0.000 -0.000 3/21504 250.0 1.450 1.450 2.565 0.000 0.000 -0.000 3/21504 260.0 1.392 1.392 2.464 0.000 0.000 -0.000 3/21504 270.0 1.339 1.339 2.371 0.000 0.000 -0.000 3/21504 280.0 1.290 1.290 2.285 0.000 0.000 -0.000 3/21504 290.0 1.244 1.244 2.205 0.000 0.000 -0.000 3/21504 300.0 1.202 1.202 2.130 0.000 0.000 -0.000 3/21504 310.0 1.162 1.162 2.061 0.000 0.000 -0.000 3/21504 320.0 1.125 1.125 1.996 0.000 0.000 -0.000 3/21504 330.0 1.091 1.091 1.935 0.000 0.000 -0.000 3/21504 340.0 1.058 1.058 1.877 0.000 0.000 -0.000 3/21504 350.0 1.027 1.027 1.823 0.000 0.000 -0.000 3/21504 360.0 0.998 0.998 1.772 0.000 0.000 -0.000 3/21504 370.0 0.971 0.971 1.724 0.000 0.000 -0.000 3/21504 380.0 0.945 0.945 1.679 0.000 0.000 -0.000 3/21504 390.0 0.921 0.921 1.636 0.000 0.000 -0.000 3/21504 400.0 0.897 0.897 1.595 0.000 0.000 -0.000 3/21504 410.0 0.875 0.875 1.556 0.000 0.000 -0.000 3/21504 420.0 0.854 0.854 1.518 0.000 0.000 -0.000 3/21504 430.0 0.834 0.834 1.483 0.000 0.000 -0.000 3/21504 440.0 0.815 0.815 1.449 0.000 0.000 -0.000 3/21504 450.0 0.797 0.797 1.417 0.000 0.000 -0.000 3/21504 460.0 0.779 0.779 1.386 0.000 0.000 -0.000 3/21504 470.0 0.763 0.763 1.357 0.000 0.000 -0.000 3/21504 480.0 0.747 0.747 1.329 0.000 0.000 -0.000 3/21504 490.0 0.731 0.731 1.302 0.000 0.000 -0.000 3/21504 500.0 0.717 0.717 1.276 0.000 0.000 -0.000 3/21504 510.0 0.703 0.703 1.251 0.000 0.000 -0.000 3/21504 520.0 0.689 0.689 1.227 0.000 0.000 -0.000 3/21504 530.0 0.676 0.676 1.204 0.000 0.000 -0.000 3/21504 540.0 0.663 0.663 1.182 0.000 0.000 -0.000 3/21504 550.0 0.651 0.651 1.160 0.000 0.000 -0.000 3/21504 560.0 0.640 0.640 1.140 0.000 0.000 -0.000 3/21504 570.0 0.628 0.628 1.120 0.000 0.000 -0.000 3/21504 580.0 0.618 0.618 1.101 0.000 0.000 -0.000 3/21504 590.0 0.607 0.607 1.082 0.000 0.000 -0.000 3/21504 600.0 0.597 0.597 1.064 0.000 0.000 -0.000 3/21504 610.0 0.587 0.587 1.047 0.000 0.000 -0.000 3/21504 620.0 0.578 0.578 1.030 0.000 0.000 -0.000 3/21504 630.0 0.569 0.569 1.014 0.000 0.000 -0.000 3/21504 640.0 0.560 0.560 0.998 0.000 0.000 -0.000 3/21504 650.0 0.551 0.551 0.983 0.000 0.000 -0.000 3/21504 660.0 0.543 0.543 0.968 0.000 0.000 -0.000 3/21504 670.0 0.535 0.535 0.954 0.000 0.000 -0.000 3/21504 680.0 0.527 0.527 0.940 0.000 0.000 -0.000 3/21504 690.0 0.519 0.519 0.926 0.000 0.000 -0.000 3/21504 700.0 0.512 0.512 0.913 0.000 0.000 -0.000 3/21504 710.0 0.505 0.505 0.900 0.000 0.000 -0.000 3/21504 720.0 0.498 0.498 0.888 0.000 0.000 -0.000 3/21504 730.0 0.491 0.491 0.876 0.000 0.000 -0.000 3/21504 740.0 0.484 0.484 0.864 0.000 0.000 -0.000 3/21504 750.0 0.478 0.478 0.853 0.000 0.000 -0.000 3/21504 760.0 0.471 0.471 0.842 0.000 0.000 -0.000 3/21504 770.0 0.465 0.465 0.831 0.000 0.000 -0.000 3/21504 780.0 0.459 0.459 0.820 0.000 0.000 -0.000 3/21504 790.0 0.454 0.454 0.810 0.000 0.000 -0.000 3/21504 800.0 0.448 0.448 0.800 0.000 0.000 -0.000 3/21504 810.0 0.442 0.442 0.790 0.000 0.000 -0.000 3/21504 820.0 0.437 0.437 0.781 0.000 0.000 -0.000 3/21504 830.0 0.432 0.432 0.772 0.000 0.000 -0.000 3/21504 840.0 0.427 0.427 0.762 0.000 0.000 -0.000 3/21504 850.0 0.422 0.422 0.754 0.000 0.000 -0.000 3/21504 860.0 0.417 0.417 0.745 0.000 0.000 -0.000 3/21504 870.0 0.412 0.412 0.736 0.000 0.000 -0.000 3/21504 880.0 0.407 0.407 0.728 0.000 0.000 -0.000 3/21504 890.0 0.403 0.403 0.720 0.000 0.000 -0.000 3/21504 900.0 0.398 0.398 0.712 0.000 0.000 -0.000 3/21504 910.0 0.394 0.394 0.705 0.000 0.000 -0.000 3/21504 920.0 0.390 0.390 0.697 0.000 0.000 -0.000 3/21504 930.0 0.386 0.386 0.690 0.000 0.000 -0.000 3/21504 940.0 0.382 0.382 0.682 0.000 0.000 -0.000 3/21504 950.0 0.378 0.378 0.675 0.000 0.000 -0.000 3/21504 960.0 0.374 0.374 0.668 0.000 0.000 -0.000 3/21504 970.0 0.370 0.370 0.661 0.000 0.000 -0.000 3/21504 980.0 0.366 0.366 0.655 0.000 0.000 -0.000 3/21504 990.0 0.362 0.362 0.648 0.000 0.000 -0.000 3/21504 1000.0 0.359 0.359 0.642 0.000 0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m884.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:24:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|