----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.103330610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103330610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.103330610000000 Atomic positions (fractional): *1 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 3 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 4 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 5 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 *6 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 7 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 8 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 *9 Se 0.10038911598340 0.16063197758382 0.59189774965353 78.960 10 Se 0.33936802241618 0.60038911598340 0.90810225034647 78.960 11 Se 0.39961088401660 0.09189774965353 0.33936802241618 78.960 12 Se 0.60038911598340 0.09189774965353 0.66063197758382 78.960 13 Se 0.09189774965353 0.33936802241618 0.39961088401660 78.960 14 Se 0.90810225034647 0.66063197758382 0.39961088401660 78.960 15 Se 0.16063197758382 0.40810225034647 0.89961088401660 78.960 16 Se 0.16063197758382 0.59189774965353 0.10038911598340 78.960 17 Se 0.83936802241618 0.40810225034647 0.10038911598340 78.960 *18 Se 0.59378727668304 0.59378727668304 0.59378727668304 78.960 19 Se 0.10038911598340 0.83936802241618 0.40810225034647 78.960 20 Se 0.33936802241618 0.39961088401660 0.09189774965353 78.960 21 Se 0.40810225034647 0.89961088401660 0.16063197758382 78.960 22 Se 0.89961088401660 0.16063197758382 0.40810225034647 78.960 23 Se 0.40810225034647 0.10038911598340 0.83936802241618 78.960 24 Se 0.59189774965353 0.89961088401660 0.83936802241618 78.960 25 Se 0.89961088401660 0.83936802241618 0.59189774965353 78.960 26 Se 0.90810225034647 0.33936802241618 0.60038911598340 78.960 27 Se 0.09189774965353 0.66063197758382 0.60038911598340 78.960 28 Se 0.39961088401660 0.90810225034647 0.66063197758382 78.960 29 Se 0.60038911598340 0.90810225034647 0.33936802241618 78.960 30 Se 0.66063197758382 0.60038911598340 0.09189774965353 78.960 31 Se 0.66063197758382 0.39961088401660 0.90810225034647 78.960 32 Se 0.83936802241618 0.59189774965353 0.89961088401660 78.960 33 Se 0.90621272331696 0.09378727668304 0.90621272331696 78.960 34 Se 0.90621272331696 0.90621272331696 0.09378727668304 78.960 35 Se 0.09378727668304 0.90621272331696 0.90621272331696 78.960 36 Se 0.40621272331696 0.40621272331696 0.59378727668304 78.960 37 Se 0.59378727668304 0.40621272331696 0.40621272331696 78.960 38 Se 0.40621272331696 0.59378727668304 0.40621272331696 78.960 39 Se 0.09378727668304 0.09378727668304 0.09378727668304 78.960 40 Se 0.59189774965353 0.10038911598340 0.16063197758382 78.960 *41 Cs 0.34750577470679 0.34750577470679 0.34750577470679 132.905 42 Cs 0.15249422529321 0.84750577470679 0.15249422529321 132.905 43 Cs 0.84750577470679 0.15249422529321 0.15249422529321 132.905 44 Cs 0.15249422529321 0.15249422529321 0.84750577470679 132.905 45 Cs 0.34750577470679 0.65249422529321 0.65249422529321 132.905 46 Cs 0.65249422529321 0.65249422529321 0.34750577470679 132.905 47 Cs 0.65249422529321 0.34750577470679 0.65249422529321 132.905 48 Cs 0.84750577470679 0.84750577470679 0.84750577470679 132.905 *49 Cs 0.34835790782561 0.13696424382574 0.08449391650665 132.905 50 Cs 0.34835790782561 0.86303575617426 0.91550608349335 132.905 51 Cs 0.13696424382574 0.08449391650665 0.34835790782561 132.905 52 Cs 0.86303575617426 0.08449391650665 0.65164209217439 132.905 53 Cs 0.08449391650665 0.34835790782561 0.13696424382574 132.905 54 Cs 0.91550608349335 0.65164209217439 0.13696424382574 132.905 55 Cs 0.15164209217439 0.41550608349335 0.63696424382574 132.905 56 Cs 0.15164209217439 0.58449391650665 0.36303575617426 132.905 57 Cs 0.84835790782561 0.41550608349335 0.36303575617426 132.905 58 Cs 0.58449391650665 0.36303575617426 0.15164209217439 132.905 59 Cs 0.36303575617426 0.84835790782561 0.41550608349335 132.905 60 Cs 0.36303575617426 0.15164209217439 0.58449391650665 132.905 61 Cs 0.41550608349335 0.63696424382574 0.15164209217439 132.905 62 Cs 0.63696424382574 0.15164209217439 0.41550608349335 132.905 63 Cs 0.41550608349335 0.36303575617426 0.84835790782561 132.905 64 Cs 0.58449391650665 0.63696424382574 0.84835790782561 132.905 65 Cs 0.63696424382574 0.84835790782561 0.58449391650665 132.905 66 Cs 0.91550608349335 0.34835790782561 0.86303575617426 132.905 67 Cs 0.08449391650665 0.65164209217439 0.86303575617426 132.905 68 Cs 0.13696424382574 0.91550608349335 0.65164209217439 132.905 69 Cs 0.86303575617426 0.91550608349335 0.34835790782561 132.905 70 Cs 0.65164209217439 0.86303575617426 0.08449391650665 132.905 71 Cs 0.65164209217439 0.13696424382574 0.91550608349335 132.905 72 Cs 0.84835790782561 0.58449391650665 0.63696424382574 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.103330610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103330610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.103330610000000 Atomic positions (fractional): *1 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 1 2 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 3 4 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 4 5 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 5 *6 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 6 7 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 7 8 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 8 *9 Se 0.10038911598340 0.16063197758382 0.59189774965353 78.960 > 9 10 Se 0.33936802241618 0.60038911598340 0.90810225034647 78.960 > 10 11 Se 0.39961088401660 0.09189774965353 0.33936802241618 78.960 > 11 12 Se 0.60038911598340 0.09189774965353 0.66063197758382 78.960 > 12 13 Se 0.09189774965353 0.33936802241618 0.39961088401660 78.960 > 13 14 Se 0.90810225034647 0.66063197758382 0.39961088401660 78.960 > 14 15 Se 0.16063197758382 0.40810225034647 0.89961088401660 78.960 > 15 16 Se 0.16063197758382 0.59189774965353 0.10038911598340 78.960 > 16 17 Se 0.83936802241618 0.40810225034647 0.10038911598340 78.960 > 17 *18 Se 0.59378727668304 0.59378727668304 0.59378727668304 78.960 > 18 19 Se 0.10038911598340 0.83936802241618 0.40810225034647 78.960 > 19 20 Se 0.33936802241618 0.39961088401660 0.09189774965353 78.960 > 20 21 Se 0.40810225034647 0.89961088401660 0.16063197758382 78.960 > 21 22 Se 0.89961088401660 0.16063197758382 0.40810225034647 78.960 > 22 23 Se 0.40810225034647 0.10038911598340 0.83936802241618 78.960 > 23 24 Se 0.59189774965353 0.89961088401660 0.83936802241618 78.960 > 24 25 Se 0.89961088401660 0.83936802241618 0.59189774965353 78.960 > 25 26 Se 0.90810225034647 0.33936802241618 0.60038911598340 78.960 > 26 27 Se 0.09189774965353 0.66063197758382 0.60038911598340 78.960 > 27 28 Se 0.39961088401660 0.90810225034647 0.66063197758382 78.960 > 28 29 Se 0.60038911598340 0.90810225034647 0.33936802241618 78.960 > 29 30 Se 0.66063197758382 0.60038911598340 0.09189774965353 78.960 > 30 31 Se 0.66063197758382 0.39961088401660 0.90810225034647 78.960 > 31 32 Se 0.83936802241618 0.59189774965353 0.89961088401660 78.960 > 32 33 Se 0.90621272331696 0.09378727668304 0.90621272331696 78.960 > 33 34 Se 0.90621272331696 0.90621272331696 0.09378727668304 78.960 > 34 35 Se 0.09378727668304 0.90621272331696 0.90621272331696 78.960 > 35 36 Se 0.40621272331696 0.40621272331696 0.59378727668304 78.960 > 36 37 Se 0.59378727668304 0.40621272331696 0.40621272331696 78.960 > 37 38 Se 0.40621272331696 0.59378727668304 0.40621272331696 78.960 > 38 39 Se 0.09378727668304 0.09378727668304 0.09378727668304 78.960 > 39 40 Se 0.59189774965353 0.10038911598340 0.16063197758382 78.960 > 40 *41 Cs 0.34750577470679 0.34750577470679 0.34750577470679 132.905 > 41 42 Cs 0.15249422529321 0.84750577470679 0.15249422529321 132.905 > 42 43 Cs 0.84750577470679 0.15249422529321 0.15249422529321 132.905 > 43 44 Cs 0.15249422529321 0.15249422529321 0.84750577470679 132.905 > 44 45 Cs 0.34750577470679 0.65249422529321 0.65249422529321 132.905 > 45 46 Cs 0.65249422529321 0.65249422529321 0.34750577470679 132.905 > 46 47 Cs 0.65249422529321 0.34750577470679 0.65249422529321 132.905 > 47 48 Cs 0.84750577470679 0.84750577470679 0.84750577470679 132.905 > 48 *49 Cs 0.34835790782561 0.13696424382574 0.08449391650665 132.905 > 49 50 Cs 0.34835790782561 0.86303575617426 0.91550608349335 132.905 > 50 51 Cs 0.13696424382574 0.08449391650665 0.34835790782561 132.905 > 51 52 Cs 0.86303575617426 0.08449391650665 0.65164209217439 132.905 > 52 53 Cs 0.08449391650665 0.34835790782561 0.13696424382574 132.905 > 53 54 Cs 0.91550608349335 0.65164209217439 0.13696424382574 132.905 > 54 55 Cs 0.15164209217439 0.41550608349335 0.63696424382574 132.905 > 55 56 Cs 0.15164209217439 0.58449391650665 0.36303575617426 132.905 > 56 57 Cs 0.84835790782561 0.41550608349335 0.36303575617426 132.905 > 57 58 Cs 0.58449391650665 0.36303575617426 0.15164209217439 132.905 > 58 59 Cs 0.36303575617426 0.84835790782561 0.41550608349335 132.905 > 59 60 Cs 0.36303575617426 0.15164209217439 0.58449391650665 132.905 > 60 61 Cs 0.41550608349335 0.63696424382574 0.15164209217439 132.905 > 61 62 Cs 0.63696424382574 0.15164209217439 0.41550608349335 132.905 > 62 63 Cs 0.41550608349335 0.36303575617426 0.84835790782561 132.905 > 63 64 Cs 0.58449391650665 0.63696424382574 0.84835790782561 132.905 > 64 65 Cs 0.63696424382574 0.84835790782561 0.58449391650665 132.905 > 65 66 Cs 0.91550608349335 0.34835790782561 0.86303575617426 132.905 > 66 67 Cs 0.08449391650665 0.65164209217439 0.86303575617426 132.905 > 67 68 Cs 0.13696424382574 0.91550608349335 0.65164209217439 132.905 > 68 69 Cs 0.86303575617426 0.91550608349335 0.34835790782561 132.905 > 69 70 Cs 0.65164209217439 0.86303575617426 0.08449391650665 132.905 > 70 71 Cs 0.65164209217439 0.13696424382574 0.91550608349335 132.905 > 71 72 Cs 0.84835790782561 0.58449391650665 0.63696424382574 132.905 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.103330610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103330610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.103330610000000 Atomic positions (fractional): *1 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 1 2 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 3 4 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 4 5 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 5 *6 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 6 7 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 7 8 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 8 *9 Se 0.10038911598340 0.16063197758382 0.59189774965353 78.960 > 9 10 Se 0.33936802241618 0.60038911598340 0.90810225034647 78.960 > 10 11 Se 0.39961088401660 0.09189774965353 0.33936802241618 78.960 > 11 12 Se 0.60038911598340 0.09189774965353 0.66063197758382 78.960 > 12 13 Se 0.09189774965353 0.33936802241618 0.39961088401660 78.960 > 13 14 Se 0.90810225034647 0.66063197758382 0.39961088401660 78.960 > 14 15 Se 0.16063197758382 0.40810225034647 0.89961088401660 78.960 > 15 16 Se 0.16063197758382 0.59189774965353 0.10038911598340 78.960 > 16 17 Se 0.83936802241618 0.40810225034647 0.10038911598340 78.960 > 17 *18 Se 0.59378727668304 0.59378727668304 0.59378727668304 78.960 > 18 19 Se 0.10038911598340 0.83936802241618 0.40810225034647 78.960 > 19 20 Se 0.33936802241618 0.39961088401660 0.09189774965353 78.960 > 20 21 Se 0.40810225034647 0.89961088401660 0.16063197758382 78.960 > 21 22 Se 0.89961088401660 0.16063197758382 0.40810225034647 78.960 > 22 23 Se 0.40810225034647 0.10038911598340 0.83936802241618 78.960 > 23 24 Se 0.59189774965353 0.89961088401660 0.83936802241618 78.960 > 24 25 Se 0.89961088401660 0.83936802241618 0.59189774965353 78.960 > 25 26 Se 0.90810225034647 0.33936802241618 0.60038911598340 78.960 > 26 27 Se 0.09189774965353 0.66063197758382 0.60038911598340 78.960 > 27 28 Se 0.39961088401660 0.90810225034647 0.66063197758382 78.960 > 28 29 Se 0.60038911598340 0.90810225034647 0.33936802241618 78.960 > 29 30 Se 0.66063197758382 0.60038911598340 0.09189774965353 78.960 > 30 31 Se 0.66063197758382 0.39961088401660 0.90810225034647 78.960 > 31 32 Se 0.83936802241618 0.59189774965353 0.89961088401660 78.960 > 32 33 Se 0.90621272331696 0.09378727668304 0.90621272331696 78.960 > 33 34 Se 0.90621272331696 0.90621272331696 0.09378727668304 78.960 > 34 35 Se 0.09378727668304 0.90621272331696 0.90621272331696 78.960 > 35 36 Se 0.40621272331696 0.40621272331696 0.59378727668304 78.960 > 36 37 Se 0.59378727668304 0.40621272331696 0.40621272331696 78.960 > 37 38 Se 0.40621272331696 0.59378727668304 0.40621272331696 78.960 > 38 39 Se 0.09378727668304 0.09378727668304 0.09378727668304 78.960 > 39 40 Se 0.59189774965353 0.10038911598340 0.16063197758382 78.960 > 40 *41 Cs 0.34750577470679 0.34750577470679 0.34750577470679 132.905 > 41 42 Cs 0.15249422529321 0.84750577470679 0.15249422529321 132.905 > 42 43 Cs 0.84750577470679 0.15249422529321 0.15249422529321 132.905 > 43 44 Cs 0.15249422529321 0.15249422529321 0.84750577470679 132.905 > 44 45 Cs 0.34750577470679 0.65249422529321 0.65249422529321 132.905 > 45 46 Cs 0.65249422529321 0.65249422529321 0.34750577470679 132.905 > 46 47 Cs 0.65249422529321 0.34750577470679 0.65249422529321 132.905 > 47 48 Cs 0.84750577470679 0.84750577470679 0.84750577470679 132.905 > 48 *49 Cs 0.34835790782561 0.13696424382574 0.08449391650665 132.905 > 49 50 Cs 0.34835790782561 0.86303575617426 0.91550608349335 132.905 > 50 51 Cs 0.13696424382574 0.08449391650665 0.34835790782561 132.905 > 51 52 Cs 0.86303575617426 0.08449391650665 0.65164209217439 132.905 > 52 53 Cs 0.08449391650665 0.34835790782561 0.13696424382574 132.905 > 53 54 Cs 0.91550608349335 0.65164209217439 0.13696424382574 132.905 > 54 55 Cs 0.15164209217439 0.41550608349335 0.63696424382574 132.905 > 55 56 Cs 0.15164209217439 0.58449391650665 0.36303575617426 132.905 > 56 57 Cs 0.84835790782561 0.41550608349335 0.36303575617426 132.905 > 57 58 Cs 0.58449391650665 0.36303575617426 0.15164209217439 132.905 > 58 59 Cs 0.36303575617426 0.84835790782561 0.41550608349335 132.905 > 59 60 Cs 0.36303575617426 0.15164209217439 0.58449391650665 132.905 > 60 61 Cs 0.41550608349335 0.63696424382574 0.15164209217439 132.905 > 61 62 Cs 0.63696424382574 0.15164209217439 0.41550608349335 132.905 > 62 63 Cs 0.41550608349335 0.36303575617426 0.84835790782561 132.905 > 63 64 Cs 0.58449391650665 0.63696424382574 0.84835790782561 132.905 > 64 65 Cs 0.63696424382574 0.84835790782561 0.58449391650665 132.905 > 65 66 Cs 0.91550608349335 0.34835790782561 0.86303575617426 132.905 > 66 67 Cs 0.08449391650665 0.65164209217439 0.86303575617426 132.905 > 67 68 Cs 0.13696424382574 0.91550608349335 0.65164209217439 132.905 > 68 69 Cs 0.86303575617426 0.91550608349335 0.34835790782561 132.905 > 69 70 Cs 0.65164209217439 0.86303575617426 0.08449391650665 132.905 > 70 71 Cs 0.65164209217439 0.13696424382574 0.91550608349335 132.905 > 71 72 Cs 0.84835790782561 0.58449391650665 0.63696424382574 132.905 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1304078 0.0000000 0.0000000 0.0000000 4.1304078 0.0000000 0.0000000 0.0000000 4.1304078 -------------------------- Born effective charges -------------------------- 1 Si 2.3974214 0.0000000 0.0008049 -0.0000000 2.2795227 -0.0000000 -0.0008049 -0.0000000 2.3974214 2 Si 2.3974214 0.0000000 -0.0008049 -0.0000000 2.2795227 -0.0000000 0.0008049 -0.0000000 2.3974214 3 Si 2.3974214 0.0008049 -0.0000000 -0.0008049 2.3974214 -0.0000000 0.0000000 -0.0000000 2.2795227 4 Si 2.3974214 -0.0008049 -0.0000000 0.0008049 2.3974214 -0.0000000 0.0000000 -0.0000000 2.2795227 5 Si 2.2795227 0.0000000 -0.0000000 -0.0000000 2.3974214 0.0008049 0.0000000 -0.0008049 2.3974214 6 Si 2.2676367 0.0000000 -0.0000000 -0.0000000 2.2676367 -0.0000000 0.0000000 -0.0000000 2.2676367 7 Si 2.2676367 0.0000000 -0.0000000 -0.0000000 2.2676367 -0.0000000 0.0000000 -0.0000000 2.2676367 8 Si 2.2795227 0.0000000 -0.0000000 -0.0000000 2.3974214 -0.0008049 0.0000000 0.0008049 2.3974214 9 Se -1.9649027 0.4303806 -0.4998305 0.4916114 -1.8278730 0.4875036 -0.5055228 0.4629190 -1.8277976 10 Se -1.8278730 -0.4916114 0.4875036 -0.4303806 -1.9649027 0.4998305 0.4629190 0.5055228 -1.8277976 11 Se -1.9649027 0.4998305 0.4303806 0.5055228 -1.8277976 -0.4629190 0.4916114 -0.4875036 -1.8278730 12 Se -1.9649027 -0.4998305 0.4303806 -0.5055228 -1.8277976 0.4629190 0.4916114 0.4875036 -1.8278730 13 Se -1.8277976 -0.4629190 0.5055228 -0.4875036 -1.8278730 0.4916114 0.4998305 0.4303806 -1.9649027 14 Se -1.8277976 -0.4629190 -0.5055228 -0.4875036 -1.8278730 -0.4916114 -0.4998305 -0.4303806 -1.9649027 15 Se -1.8278730 -0.4875036 -0.4916114 -0.4629190 -1.8277976 -0.5055228 -0.4303806 -0.4998305 -1.9649027 16 Se -1.8278730 0.4875036 0.4916114 0.4629190 -1.8277976 -0.5055228 0.4303806 -0.4998305 -1.9649027 17 Se -1.8278730 0.4875036 -0.4916114 0.4629190 -1.8277976 0.5055228 -0.4303806 0.4998305 -1.9649027 18 Se -1.8157960 -0.4268253 -0.4424313 -0.4424313 -1.8157960 -0.4268253 -0.4268253 -0.4424313 -1.8157960 19 Se -1.9649027 -0.4303806 0.4998305 -0.4916114 -1.8278730 0.4875036 0.5055228 0.4629190 -1.8277976 20 Se -1.8278730 0.4916114 -0.4875036 0.4303806 -1.9649027 0.4998305 -0.4629190 0.5055228 -1.8277976 21 Se -1.8277976 -0.5055228 -0.4629190 -0.4998305 -1.9649027 -0.4303806 -0.4875036 -0.4916114 -1.8278730 22 Se -1.9649027 -0.4303806 -0.4998305 -0.4916114 -1.8278730 -0.4875036 -0.5055228 -0.4629190 -1.8277976 23 Se -1.8277976 0.5055228 0.4629190 0.4998305 -1.9649027 -0.4303806 0.4875036 -0.4916114 -1.8278730 24 Se -1.8277976 0.5055228 -0.4629190 0.4998305 -1.9649027 0.4303806 -0.4875036 0.4916114 -1.8278730 25 Se -1.9649027 0.4303806 0.4998305 0.4916114 -1.8278730 -0.4875036 0.5055228 -0.4629190 -1.8277976 26 Se -1.8277976 0.4629190 0.5055228 0.4875036 -1.8278730 -0.4916114 0.4998305 -0.4303806 -1.9649027 27 Se -1.8277976 0.4629190 -0.5055228 0.4875036 -1.8278730 0.4916114 -0.4998305 0.4303806 -1.9649027 28 Se -1.9649027 -0.4998305 -0.4303806 -0.5055228 -1.8277976 -0.4629190 -0.4916114 -0.4875036 -1.8278730 29 Se -1.9649027 0.4998305 -0.4303806 0.5055228 -1.8277976 0.4629190 -0.4916114 0.4875036 -1.8278730 30 Se -1.8278730 0.4916114 0.4875036 0.4303806 -1.9649027 -0.4998305 0.4629190 -0.5055228 -1.8277976 31 Se -1.8278730 -0.4916114 -0.4875036 -0.4303806 -1.9649027 -0.4998305 -0.4629190 -0.5055228 -1.8277976 32 Se -1.8278730 -0.4875036 0.4916114 -0.4629190 -1.8277976 0.5055228 0.4303806 0.4998305 -1.9649027 33 Se -1.8157960 0.4424313 -0.4268253 0.4268253 -1.8157960 0.4424313 -0.4424313 0.4268253 -1.8157960 34 Se -1.8157960 -0.4424313 0.4268253 -0.4268253 -1.8157960 0.4424313 0.4424313 0.4268253 -1.8157960 35 Se -1.8157960 0.4424313 0.4268253 0.4268253 -1.8157960 -0.4424313 0.4424313 -0.4268253 -1.8157960 36 Se -1.8157960 -0.4268253 0.4424313 -0.4424313 -1.8157960 0.4268253 0.4268253 0.4424313 -1.8157960 37 Se -1.8157960 0.4268253 0.4424313 0.4424313 -1.8157960 -0.4268253 0.4268253 -0.4424313 -1.8157960 38 Se -1.8157960 0.4268253 -0.4424313 0.4424313 -1.8157960 0.4268253 -0.4268253 0.4424313 -1.8157960 39 Se -1.8157960 -0.4424313 -0.4268253 -0.4268253 -1.8157960 -0.4424313 -0.4424313 -0.4268253 -1.8157960 40 Se -1.8277976 -0.5055228 0.4629190 -0.4998305 -1.9649027 0.4303806 0.4875036 0.4916114 -1.8278730 41 Cs 1.2771746 0.0624865 0.2037537 0.2037537 1.2771746 0.0624865 0.0624865 0.2037537 1.2771746 42 Cs 1.2771746 -0.2037537 0.0624865 -0.0624865 1.2771746 -0.2037537 0.2037537 -0.0624865 1.2771746 43 Cs 1.2771746 -0.2037537 -0.0624865 -0.0624865 1.2771746 0.2037537 -0.2037537 0.0624865 1.2771746 44 Cs 1.2771746 0.2037537 -0.0624865 0.0624865 1.2771746 -0.2037537 -0.2037537 -0.0624865 1.2771746 45 Cs 1.2771746 -0.0624865 -0.2037537 -0.2037537 1.2771746 0.0624865 -0.0624865 0.2037537 1.2771746 46 Cs 1.2771746 0.0624865 -0.2037537 0.2037537 1.2771746 -0.0624865 -0.0624865 -0.2037537 1.2771746 47 Cs 1.2771746 -0.0624865 0.2037537 -0.2037537 1.2771746 -0.0624865 0.0624865 -0.2037537 1.2771746 48 Cs 1.2771746 0.2037537 0.0624865 0.0624865 1.2771746 0.2037537 0.2037537 0.0624865 1.2771746 49 Cs 1.3145210 -0.1982606 0.0776623 -0.0834850 1.2120661 -0.0598909 0.2322144 -0.2188353 1.2971070 50 Cs 1.3145210 0.1982606 -0.0776623 0.0834850 1.2120661 -0.0598909 -0.2322144 -0.2188353 1.2971070 51 Cs 1.2120661 -0.0598909 -0.0834850 -0.2188353 1.2971070 0.2322144 -0.1982606 0.0776623 1.3145210 52 Cs 1.2120661 0.0598909 -0.0834850 0.2188353 1.2971070 -0.2322144 -0.1982606 -0.0776623 1.3145210 53 Cs 1.2971070 0.2322144 -0.2188353 0.0776623 1.3145210 -0.1982606 -0.0598909 -0.0834850 1.2120661 54 Cs 1.2971070 0.2322144 0.2188353 0.0776623 1.3145210 0.1982606 0.0598909 0.0834850 1.2120661 55 Cs 1.3145210 0.0776623 0.1982606 0.2322144 1.2971070 0.2188353 0.0834850 0.0598909 1.2120661 56 Cs 1.3145210 -0.0776623 -0.1982606 -0.2322144 1.2971070 0.2188353 -0.0834850 0.0598909 1.2120661 57 Cs 1.3145210 -0.0776623 0.1982606 -0.2322144 1.2971070 -0.2188353 0.0834850 -0.0598909 1.2120661 58 Cs 1.2971070 0.2188353 -0.2322144 0.0598909 1.2120661 -0.0834850 -0.0776623 -0.1982606 1.3145210 59 Cs 1.2120661 0.0834850 -0.0598909 0.1982606 1.3145210 -0.0776623 -0.2188353 -0.2322144 1.2971070 60 Cs 1.2120661 -0.0834850 0.0598909 -0.1982606 1.3145210 -0.0776623 0.2188353 -0.2322144 1.2971070 61 Cs 1.2971070 0.2188353 0.2322144 0.0598909 1.2120661 0.0834850 0.0776623 0.1982606 1.3145210 62 Cs 1.2120661 0.0834850 0.0598909 0.1982606 1.3145210 0.0776623 0.2188353 0.2322144 1.2971070 63 Cs 1.2971070 -0.2188353 -0.2322144 -0.0598909 1.2120661 0.0834850 -0.0776623 0.1982606 1.3145210 64 Cs 1.2971070 -0.2188353 0.2322144 -0.0598909 1.2120661 -0.0834850 0.0776623 -0.1982606 1.3145210 65 Cs 1.2120661 -0.0834850 -0.0598909 -0.1982606 1.3145210 0.0776623 -0.2188353 0.2322144 1.2971070 66 Cs 1.2971070 -0.2322144 -0.2188353 -0.0776623 1.3145210 0.1982606 -0.0598909 0.0834850 1.2120661 67 Cs 1.2971070 -0.2322144 0.2188353 -0.0776623 1.3145210 -0.1982606 0.0598909 -0.0834850 1.2120661 68 Cs 1.2120661 0.0598909 0.0834850 0.2188353 1.2971070 0.2322144 0.1982606 0.0776623 1.3145210 69 Cs 1.2120661 -0.0598909 0.0834850 -0.2188353 1.2971070 -0.2322144 0.1982606 -0.0776623 1.3145210 70 Cs 1.3145210 -0.1982606 -0.0776623 -0.0834850 1.2120661 0.0598909 -0.2322144 0.2188353 1.2971070 71 Cs 1.3145210 0.1982606 0.0776623 0.0834850 1.2120661 0.0598909 0.2322144 0.2188353 1.2971070 72 Cs 1.3145210 0.0776623 -0.1982606 0.2322144 1.2971070 -0.2188353 -0.0834850 -0.0598909 1.2120661 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.702 Solver_block: 200 / 400 - Time: 0.715 Solver_block: 300 / 400 - Time: 0.716 Solver_block: 400 / 400 - Time: 0.716 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.866 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1018 Number of blocks in projector: 1018 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 663 Use submatrix version of eigh solver. (1) Block: 500 / 663 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 663 / 663 (1) 153 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 355 Use standard eigh solver. Tree of FC basis block matrices: - (1018, 990), data: False |-- (355, 344), data: True |-- (663, 646), data: False |-- (663, 10), data: (663, 27) @ (27, 10) |-- (163, 153), data: True |-- (500, 483), data: False |-- (500, 16), data: (500, 33) @ (33, 16) |-- (250, 234), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:24:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:24:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.103330610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103330610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.103330610000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 3 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 4 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 5 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 6 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 7 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 8 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 9 Se 0.10038911598340 0.16063197758382 0.59189774965353 78.960 10 Se 0.33936802241618 0.60038911598340 0.90810225034647 78.960 11 Se 0.39961088401660 0.09189774965353 0.33936802241618 78.960 12 Se 0.60038911598340 0.09189774965353 0.66063197758382 78.960 13 Se 0.09189774965353 0.33936802241618 0.39961088401660 78.960 14 Se 0.90810225034647 0.66063197758382 0.39961088401660 78.960 15 Se 0.16063197758382 0.40810225034647 0.89961088401660 78.960 16 Se 0.16063197758382 0.59189774965353 0.10038911598340 78.960 17 Se 0.83936802241618 0.40810225034647 0.10038911598340 78.960 18 Se 0.59378727668304 0.59378727668304 0.59378727668304 78.960 19 Se 0.10038911598340 0.83936802241618 0.40810225034647 78.960 20 Se 0.33936802241618 0.39961088401660 0.09189774965353 78.960 21 Se 0.40810225034647 0.89961088401660 0.16063197758382 78.960 22 Se 0.89961088401660 0.16063197758382 0.40810225034647 78.960 23 Se 0.40810225034647 0.10038911598340 0.83936802241618 78.960 24 Se 0.59189774965353 0.89961088401660 0.83936802241618 78.960 25 Se 0.89961088401660 0.83936802241618 0.59189774965353 78.960 26 Se 0.90810225034647 0.33936802241618 0.60038911598340 78.960 27 Se 0.09189774965353 0.66063197758382 0.60038911598340 78.960 28 Se 0.39961088401660 0.90810225034647 0.66063197758382 78.960 29 Se 0.60038911598340 0.90810225034647 0.33936802241618 78.960 30 Se 0.66063197758382 0.60038911598340 0.09189774965353 78.960 31 Se 0.66063197758382 0.39961088401660 0.90810225034647 78.960 32 Se 0.83936802241618 0.59189774965353 0.89961088401660 78.960 33 Se 0.90621272331696 0.09378727668304 0.90621272331696 78.960 34 Se 0.90621272331696 0.90621272331696 0.09378727668304 78.960 35 Se 0.09378727668304 0.90621272331696 0.90621272331696 78.960 36 Se 0.40621272331696 0.40621272331696 0.59378727668304 78.960 37 Se 0.59378727668304 0.40621272331696 0.40621272331696 78.960 38 Se 0.40621272331696 0.59378727668304 0.40621272331696 78.960 39 Se 0.09378727668304 0.09378727668304 0.09378727668304 78.960 40 Se 0.59189774965353 0.10038911598340 0.16063197758382 78.960 41 Cs 0.34750577470679 0.34750577470679 0.34750577470679 132.905 42 Cs 0.15249422529321 0.84750577470679 0.15249422529321 132.905 43 Cs 0.84750577470679 0.15249422529321 0.15249422529321 132.905 44 Cs 0.15249422529321 0.15249422529321 0.84750577470679 132.905 45 Cs 0.34750577470679 0.65249422529321 0.65249422529321 132.905 46 Cs 0.65249422529321 0.65249422529321 0.34750577470679 132.905 47 Cs 0.65249422529321 0.34750577470679 0.65249422529321 132.905 48 Cs 0.84750577470679 0.84750577470679 0.84750577470679 132.905 49 Cs 0.34835790782561 0.13696424382574 0.08449391650665 132.905 50 Cs 0.34835790782561 0.86303575617426 0.91550608349335 132.905 51 Cs 0.13696424382574 0.08449391650665 0.34835790782561 132.905 52 Cs 0.86303575617426 0.08449391650665 0.65164209217439 132.905 53 Cs 0.08449391650665 0.34835790782561 0.13696424382574 132.905 54 Cs 0.91550608349335 0.65164209217439 0.13696424382574 132.905 55 Cs 0.15164209217439 0.41550608349335 0.63696424382574 132.905 56 Cs 0.15164209217439 0.58449391650665 0.36303575617426 132.905 57 Cs 0.84835790782561 0.41550608349335 0.36303575617426 132.905 58 Cs 0.58449391650665 0.36303575617426 0.15164209217439 132.905 59 Cs 0.36303575617426 0.84835790782561 0.41550608349335 132.905 60 Cs 0.36303575617426 0.15164209217439 0.58449391650665 132.905 61 Cs 0.41550608349335 0.63696424382574 0.15164209217439 132.905 62 Cs 0.63696424382574 0.15164209217439 0.41550608349335 132.905 63 Cs 0.41550608349335 0.36303575617426 0.84835790782561 132.905 64 Cs 0.58449391650665 0.63696424382574 0.84835790782561 132.905 65 Cs 0.63696424382574 0.84835790782561 0.58449391650665 132.905 66 Cs 0.91550608349335 0.34835790782561 0.86303575617426 132.905 67 Cs 0.08449391650665 0.65164209217439 0.86303575617426 132.905 68 Cs 0.13696424382574 0.91550608349335 0.65164209217439 132.905 69 Cs 0.86303575617426 0.91550608349335 0.34835790782561 132.905 70 Cs 0.65164209217439 0.86303575617426 0.08449391650665 132.905 71 Cs 0.65164209217439 0.13696424382574 0.91550608349335 132.905 72 Cs 0.84835790782561 0.58449391650665 0.63696424382574 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.103330610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103330610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.103330610000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 1 2 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 3 4 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 4 5 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 5 6 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 6 7 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 7 8 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 8 9 Se 0.10038911598340 0.16063197758382 0.59189774965353 78.960 > 9 10 Se 0.33936802241618 0.60038911598340 0.90810225034647 78.960 > 10 11 Se 0.39961088401660 0.09189774965353 0.33936802241618 78.960 > 11 12 Se 0.60038911598340 0.09189774965353 0.66063197758382 78.960 > 12 13 Se 0.09189774965353 0.33936802241618 0.39961088401660 78.960 > 13 14 Se 0.90810225034647 0.66063197758382 0.39961088401660 78.960 > 14 15 Se 0.16063197758382 0.40810225034647 0.89961088401660 78.960 > 15 16 Se 0.16063197758382 0.59189774965353 0.10038911598340 78.960 > 16 17 Se 0.83936802241618 0.40810225034647 0.10038911598340 78.960 > 17 18 Se 0.59378727668304 0.59378727668304 0.59378727668304 78.960 > 18 19 Se 0.10038911598340 0.83936802241618 0.40810225034647 78.960 > 19 20 Se 0.33936802241618 0.39961088401660 0.09189774965353 78.960 > 20 21 Se 0.40810225034647 0.89961088401660 0.16063197758382 78.960 > 21 22 Se 0.89961088401660 0.16063197758382 0.40810225034647 78.960 > 22 23 Se 0.40810225034647 0.10038911598340 0.83936802241618 78.960 > 23 24 Se 0.59189774965353 0.89961088401660 0.83936802241618 78.960 > 24 25 Se 0.89961088401660 0.83936802241618 0.59189774965353 78.960 > 25 26 Se 0.90810225034647 0.33936802241618 0.60038911598340 78.960 > 26 27 Se 0.09189774965353 0.66063197758382 0.60038911598340 78.960 > 27 28 Se 0.39961088401660 0.90810225034647 0.66063197758382 78.960 > 28 29 Se 0.60038911598340 0.90810225034647 0.33936802241618 78.960 > 29 30 Se 0.66063197758382 0.60038911598340 0.09189774965353 78.960 > 30 31 Se 0.66063197758382 0.39961088401660 0.90810225034647 78.960 > 31 32 Se 0.83936802241618 0.59189774965353 0.89961088401660 78.960 > 32 33 Se 0.90621272331696 0.09378727668304 0.90621272331696 78.960 > 33 34 Se 0.90621272331696 0.90621272331696 0.09378727668304 78.960 > 34 35 Se 0.09378727668304 0.90621272331696 0.90621272331696 78.960 > 35 36 Se 0.40621272331696 0.40621272331696 0.59378727668304 78.960 > 36 37 Se 0.59378727668304 0.40621272331696 0.40621272331696 78.960 > 37 38 Se 0.40621272331696 0.59378727668304 0.40621272331696 78.960 > 38 39 Se 0.09378727668304 0.09378727668304 0.09378727668304 78.960 > 39 40 Se 0.59189774965353 0.10038911598340 0.16063197758382 78.960 > 40 41 Cs 0.34750577470679 0.34750577470679 0.34750577470679 132.905 > 41 42 Cs 0.15249422529321 0.84750577470679 0.15249422529321 132.905 > 42 43 Cs 0.84750577470679 0.15249422529321 0.15249422529321 132.905 > 43 44 Cs 0.15249422529321 0.15249422529321 0.84750577470679 132.905 > 44 45 Cs 0.34750577470679 0.65249422529321 0.65249422529321 132.905 > 45 46 Cs 0.65249422529321 0.65249422529321 0.34750577470679 132.905 > 46 47 Cs 0.65249422529321 0.34750577470679 0.65249422529321 132.905 > 47 48 Cs 0.84750577470679 0.84750577470679 0.84750577470679 132.905 > 48 49 Cs 0.34835790782561 0.13696424382574 0.08449391650665 132.905 > 49 50 Cs 0.34835790782561 0.86303575617426 0.91550608349335 132.905 > 50 51 Cs 0.13696424382574 0.08449391650665 0.34835790782561 132.905 > 51 52 Cs 0.86303575617426 0.08449391650665 0.65164209217439 132.905 > 52 53 Cs 0.08449391650665 0.34835790782561 0.13696424382574 132.905 > 53 54 Cs 0.91550608349335 0.65164209217439 0.13696424382574 132.905 > 54 55 Cs 0.15164209217439 0.41550608349335 0.63696424382574 132.905 > 55 56 Cs 0.15164209217439 0.58449391650665 0.36303575617426 132.905 > 56 57 Cs 0.84835790782561 0.41550608349335 0.36303575617426 132.905 > 57 58 Cs 0.58449391650665 0.36303575617426 0.15164209217439 132.905 > 58 59 Cs 0.36303575617426 0.84835790782561 0.41550608349335 132.905 > 59 60 Cs 0.36303575617426 0.15164209217439 0.58449391650665 132.905 > 60 61 Cs 0.41550608349335 0.63696424382574 0.15164209217439 132.905 > 61 62 Cs 0.63696424382574 0.15164209217439 0.41550608349335 132.905 > 62 63 Cs 0.41550608349335 0.36303575617426 0.84835790782561 132.905 > 63 64 Cs 0.58449391650665 0.63696424382574 0.84835790782561 132.905 > 64 65 Cs 0.63696424382574 0.84835790782561 0.58449391650665 132.905 > 65 66 Cs 0.91550608349335 0.34835790782561 0.86303575617426 132.905 > 66 67 Cs 0.08449391650665 0.65164209217439 0.86303575617426 132.905 > 67 68 Cs 0.13696424382574 0.91550608349335 0.65164209217439 132.905 > 68 69 Cs 0.86303575617426 0.91550608349335 0.34835790782561 132.905 > 69 70 Cs 0.65164209217439 0.86303575617426 0.08449391650665 132.905 > 70 71 Cs 0.65164209217439 0.13696424382574 0.91550608349335 132.905 > 71 72 Cs 0.84835790782561 0.58449391650665 0.63696424382574 132.905 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1304078 0.0000000 0.0000000 0.0000000 4.1304078 0.0000000 0.0000000 0.0000000 4.1304078 -------------------------- Born effective charges -------------------------- 1 Si 2.3974214 0.0000000 0.0008049 -0.0000000 2.2795227 -0.0000000 -0.0008049 -0.0000000 2.3974214 2 Si 2.3974214 0.0000000 -0.0008049 -0.0000000 2.2795227 -0.0000000 0.0008049 -0.0000000 2.3974214 3 Si 2.3974214 0.0008049 -0.0000000 -0.0008049 2.3974214 -0.0000000 0.0000000 -0.0000000 2.2795227 4 Si 2.3974214 -0.0008049 -0.0000000 0.0008049 2.3974214 -0.0000000 0.0000000 -0.0000000 2.2795227 5 Si 2.2795227 0.0000000 -0.0000000 -0.0000000 2.3974214 0.0008049 0.0000000 -0.0008049 2.3974214 6 Si 2.2676367 0.0000000 -0.0000000 -0.0000000 2.2676367 -0.0000000 0.0000000 -0.0000000 2.2676367 7 Si 2.2676367 0.0000000 -0.0000000 -0.0000000 2.2676367 -0.0000000 0.0000000 -0.0000000 2.2676367 8 Si 2.2795227 0.0000000 -0.0000000 -0.0000000 2.3974214 -0.0008049 0.0000000 0.0008049 2.3974214 9 Se -1.9649027 0.4303806 -0.4998305 0.4916114 -1.8278730 0.4875036 -0.5055228 0.4629190 -1.8277976 10 Se -1.8278730 -0.4916114 0.4875036 -0.4303806 -1.9649027 0.4998305 0.4629190 0.5055228 -1.8277976 11 Se -1.9649027 0.4998305 0.4303806 0.5055228 -1.8277976 -0.4629190 0.4916114 -0.4875036 -1.8278730 12 Se -1.9649027 -0.4998305 0.4303806 -0.5055228 -1.8277976 0.4629190 0.4916114 0.4875036 -1.8278730 13 Se -1.8277976 -0.4629190 0.5055228 -0.4875036 -1.8278730 0.4916114 0.4998305 0.4303806 -1.9649027 14 Se -1.8277976 -0.4629190 -0.5055228 -0.4875036 -1.8278730 -0.4916114 -0.4998305 -0.4303806 -1.9649027 15 Se -1.8278730 -0.4875036 -0.4916114 -0.4629190 -1.8277976 -0.5055228 -0.4303806 -0.4998305 -1.9649027 16 Se -1.8278730 0.4875036 0.4916114 0.4629190 -1.8277976 -0.5055228 0.4303806 -0.4998305 -1.9649027 17 Se -1.8278730 0.4875036 -0.4916114 0.4629190 -1.8277976 0.5055228 -0.4303806 0.4998305 -1.9649027 18 Se -1.8157960 -0.4268253 -0.4424313 -0.4424313 -1.8157960 -0.4268253 -0.4268253 -0.4424313 -1.8157960 19 Se -1.9649027 -0.4303806 0.4998305 -0.4916114 -1.8278730 0.4875036 0.5055228 0.4629190 -1.8277976 20 Se -1.8278730 0.4916114 -0.4875036 0.4303806 -1.9649027 0.4998305 -0.4629190 0.5055228 -1.8277976 21 Se -1.8277976 -0.5055228 -0.4629190 -0.4998305 -1.9649027 -0.4303806 -0.4875036 -0.4916114 -1.8278730 22 Se -1.9649027 -0.4303806 -0.4998305 -0.4916114 -1.8278730 -0.4875036 -0.5055228 -0.4629190 -1.8277976 23 Se -1.8277976 0.5055228 0.4629190 0.4998305 -1.9649027 -0.4303806 0.4875036 -0.4916114 -1.8278730 24 Se -1.8277976 0.5055228 -0.4629190 0.4998305 -1.9649027 0.4303806 -0.4875036 0.4916114 -1.8278730 25 Se -1.9649027 0.4303806 0.4998305 0.4916114 -1.8278730 -0.4875036 0.5055228 -0.4629190 -1.8277976 26 Se -1.8277976 0.4629190 0.5055228 0.4875036 -1.8278730 -0.4916114 0.4998305 -0.4303806 -1.9649027 27 Se -1.8277976 0.4629190 -0.5055228 0.4875036 -1.8278730 0.4916114 -0.4998305 0.4303806 -1.9649027 28 Se -1.9649027 -0.4998305 -0.4303806 -0.5055228 -1.8277976 -0.4629190 -0.4916114 -0.4875036 -1.8278730 29 Se -1.9649027 0.4998305 -0.4303806 0.5055228 -1.8277976 0.4629190 -0.4916114 0.4875036 -1.8278730 30 Se -1.8278730 0.4916114 0.4875036 0.4303806 -1.9649027 -0.4998305 0.4629190 -0.5055228 -1.8277976 31 Se -1.8278730 -0.4916114 -0.4875036 -0.4303806 -1.9649027 -0.4998305 -0.4629190 -0.5055228 -1.8277976 32 Se -1.8278730 -0.4875036 0.4916114 -0.4629190 -1.8277976 0.5055228 0.4303806 0.4998305 -1.9649027 33 Se -1.8157960 0.4424313 -0.4268253 0.4268253 -1.8157960 0.4424313 -0.4424313 0.4268253 -1.8157960 34 Se -1.8157960 -0.4424313 0.4268253 -0.4268253 -1.8157960 0.4424313 0.4424313 0.4268253 -1.8157960 35 Se -1.8157960 0.4424313 0.4268253 0.4268253 -1.8157960 -0.4424313 0.4424313 -0.4268253 -1.8157960 36 Se -1.8157960 -0.4268253 0.4424313 -0.4424313 -1.8157960 0.4268253 0.4268253 0.4424313 -1.8157960 37 Se -1.8157960 0.4268253 0.4424313 0.4424313 -1.8157960 -0.4268253 0.4268253 -0.4424313 -1.8157960 38 Se -1.8157960 0.4268253 -0.4424313 0.4424313 -1.8157960 0.4268253 -0.4268253 0.4424313 -1.8157960 39 Se -1.8157960 -0.4424313 -0.4268253 -0.4268253 -1.8157960 -0.4424313 -0.4424313 -0.4268253 -1.8157960 40 Se -1.8277976 -0.5055228 0.4629190 -0.4998305 -1.9649027 0.4303806 0.4875036 0.4916114 -1.8278730 41 Cs 1.2771746 0.0624865 0.2037537 0.2037537 1.2771746 0.0624865 0.0624865 0.2037537 1.2771746 42 Cs 1.2771746 -0.2037537 0.0624865 -0.0624865 1.2771746 -0.2037537 0.2037537 -0.0624865 1.2771746 43 Cs 1.2771746 -0.2037537 -0.0624865 -0.0624865 1.2771746 0.2037537 -0.2037537 0.0624865 1.2771746 44 Cs 1.2771746 0.2037537 -0.0624865 0.0624865 1.2771746 -0.2037537 -0.2037537 -0.0624865 1.2771746 45 Cs 1.2771746 -0.0624865 -0.2037537 -0.2037537 1.2771746 0.0624865 -0.0624865 0.2037537 1.2771746 46 Cs 1.2771746 0.0624865 -0.2037537 0.2037537 1.2771746 -0.0624865 -0.0624865 -0.2037537 1.2771746 47 Cs 1.2771746 -0.0624865 0.2037537 -0.2037537 1.2771746 -0.0624865 0.0624865 -0.2037537 1.2771746 48 Cs 1.2771746 0.2037537 0.0624865 0.0624865 1.2771746 0.2037537 0.2037537 0.0624865 1.2771746 49 Cs 1.3145210 -0.1982606 0.0776623 -0.0834850 1.2120661 -0.0598909 0.2322144 -0.2188353 1.2971070 50 Cs 1.3145210 0.1982606 -0.0776623 0.0834850 1.2120661 -0.0598909 -0.2322144 -0.2188353 1.2971070 51 Cs 1.2120661 -0.0598909 -0.0834850 -0.2188353 1.2971070 0.2322144 -0.1982606 0.0776623 1.3145210 52 Cs 1.2120661 0.0598909 -0.0834850 0.2188353 1.2971070 -0.2322144 -0.1982606 -0.0776623 1.3145210 53 Cs 1.2971070 0.2322144 -0.2188353 0.0776623 1.3145210 -0.1982606 -0.0598909 -0.0834850 1.2120661 54 Cs 1.2971070 0.2322144 0.2188353 0.0776623 1.3145210 0.1982606 0.0598909 0.0834850 1.2120661 55 Cs 1.3145210 0.0776623 0.1982606 0.2322144 1.2971070 0.2188353 0.0834850 0.0598909 1.2120661 56 Cs 1.3145210 -0.0776623 -0.1982606 -0.2322144 1.2971070 0.2188353 -0.0834850 0.0598909 1.2120661 57 Cs 1.3145210 -0.0776623 0.1982606 -0.2322144 1.2971070 -0.2188353 0.0834850 -0.0598909 1.2120661 58 Cs 1.2971070 0.2188353 -0.2322144 0.0598909 1.2120661 -0.0834850 -0.0776623 -0.1982606 1.3145210 59 Cs 1.2120661 0.0834850 -0.0598909 0.1982606 1.3145210 -0.0776623 -0.2188353 -0.2322144 1.2971070 60 Cs 1.2120661 -0.0834850 0.0598909 -0.1982606 1.3145210 -0.0776623 0.2188353 -0.2322144 1.2971070 61 Cs 1.2971070 0.2188353 0.2322144 0.0598909 1.2120661 0.0834850 0.0776623 0.1982606 1.3145210 62 Cs 1.2120661 0.0834850 0.0598909 0.1982606 1.3145210 0.0776623 0.2188353 0.2322144 1.2971070 63 Cs 1.2971070 -0.2188353 -0.2322144 -0.0598909 1.2120661 0.0834850 -0.0776623 0.1982606 1.3145210 64 Cs 1.2971070 -0.2188353 0.2322144 -0.0598909 1.2120661 -0.0834850 0.0776623 -0.1982606 1.3145210 65 Cs 1.2120661 -0.0834850 -0.0598909 -0.1982606 1.3145210 0.0776623 -0.2188353 0.2322144 1.2971070 66 Cs 1.2971070 -0.2322144 -0.2188353 -0.0776623 1.3145210 0.1982606 -0.0598909 0.0834850 1.2120661 67 Cs 1.2971070 -0.2322144 0.2188353 -0.0776623 1.3145210 -0.1982606 0.0598909 -0.0834850 1.2120661 68 Cs 1.2120661 0.0598909 0.0834850 0.2188353 1.2971070 0.2322144 0.1982606 0.0776623 1.3145210 69 Cs 1.2120661 -0.0598909 0.0834850 -0.2188353 1.2971070 -0.2322144 0.1982606 -0.0776623 1.3145210 70 Cs 1.3145210 -0.1982606 -0.0776623 -0.0834850 1.2120661 0.0598909 -0.2322144 0.2188353 1.2971070 71 Cs 1.3145210 0.1982606 0.0776623 0.0834850 1.2120661 0.0598909 0.2322144 0.2188353 1.2971070 72 Cs 1.3145210 0.0776623 -0.1982606 0.2322144 1.2971070 -0.2188353 -0.0834850 -0.0598909 1.2120661 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 6, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:24:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:24:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.103330610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103330610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.103330610000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 2 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 3 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 4 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 5 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 6 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 7 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 8 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 9 Se 0.10038911598340 0.16063197758382 0.59189774965353 78.960 10 Se 0.33936802241618 0.60038911598340 0.90810225034647 78.960 11 Se 0.39961088401660 0.09189774965353 0.33936802241618 78.960 12 Se 0.60038911598340 0.09189774965353 0.66063197758382 78.960 13 Se 0.09189774965353 0.33936802241618 0.39961088401660 78.960 14 Se 0.90810225034647 0.66063197758382 0.39961088401660 78.960 15 Se 0.16063197758382 0.40810225034647 0.89961088401660 78.960 16 Se 0.16063197758382 0.59189774965353 0.10038911598340 78.960 17 Se 0.83936802241618 0.40810225034647 0.10038911598340 78.960 18 Se 0.59378727668304 0.59378727668304 0.59378727668304 78.960 19 Se 0.10038911598340 0.83936802241618 0.40810225034647 78.960 20 Se 0.33936802241618 0.39961088401660 0.09189774965353 78.960 21 Se 0.40810225034647 0.89961088401660 0.16063197758382 78.960 22 Se 0.89961088401660 0.16063197758382 0.40810225034647 78.960 23 Se 0.40810225034647 0.10038911598340 0.83936802241618 78.960 24 Se 0.59189774965353 0.89961088401660 0.83936802241618 78.960 25 Se 0.89961088401660 0.83936802241618 0.59189774965353 78.960 26 Se 0.90810225034647 0.33936802241618 0.60038911598340 78.960 27 Se 0.09189774965353 0.66063197758382 0.60038911598340 78.960 28 Se 0.39961088401660 0.90810225034647 0.66063197758382 78.960 29 Se 0.60038911598340 0.90810225034647 0.33936802241618 78.960 30 Se 0.66063197758382 0.60038911598340 0.09189774965353 78.960 31 Se 0.66063197758382 0.39961088401660 0.90810225034647 78.960 32 Se 0.83936802241618 0.59189774965353 0.89961088401660 78.960 33 Se 0.90621272331696 0.09378727668304 0.90621272331696 78.960 34 Se 0.90621272331696 0.90621272331696 0.09378727668304 78.960 35 Se 0.09378727668304 0.90621272331696 0.90621272331696 78.960 36 Se 0.40621272331696 0.40621272331696 0.59378727668304 78.960 37 Se 0.59378727668304 0.40621272331696 0.40621272331696 78.960 38 Se 0.40621272331696 0.59378727668304 0.40621272331696 78.960 39 Se 0.09378727668304 0.09378727668304 0.09378727668304 78.960 40 Se 0.59189774965353 0.10038911598340 0.16063197758382 78.960 41 Cs 0.34750577470679 0.34750577470679 0.34750577470679 132.905 42 Cs 0.15249422529321 0.84750577470679 0.15249422529321 132.905 43 Cs 0.84750577470679 0.15249422529321 0.15249422529321 132.905 44 Cs 0.15249422529321 0.15249422529321 0.84750577470679 132.905 45 Cs 0.34750577470679 0.65249422529321 0.65249422529321 132.905 46 Cs 0.65249422529321 0.65249422529321 0.34750577470679 132.905 47 Cs 0.65249422529321 0.34750577470679 0.65249422529321 132.905 48 Cs 0.84750577470679 0.84750577470679 0.84750577470679 132.905 49 Cs 0.34835790782561 0.13696424382574 0.08449391650665 132.905 50 Cs 0.34835790782561 0.86303575617426 0.91550608349335 132.905 51 Cs 0.13696424382574 0.08449391650665 0.34835790782561 132.905 52 Cs 0.86303575617426 0.08449391650665 0.65164209217439 132.905 53 Cs 0.08449391650665 0.34835790782561 0.13696424382574 132.905 54 Cs 0.91550608349335 0.65164209217439 0.13696424382574 132.905 55 Cs 0.15164209217439 0.41550608349335 0.63696424382574 132.905 56 Cs 0.15164209217439 0.58449391650665 0.36303575617426 132.905 57 Cs 0.84835790782561 0.41550608349335 0.36303575617426 132.905 58 Cs 0.58449391650665 0.36303575617426 0.15164209217439 132.905 59 Cs 0.36303575617426 0.84835790782561 0.41550608349335 132.905 60 Cs 0.36303575617426 0.15164209217439 0.58449391650665 132.905 61 Cs 0.41550608349335 0.63696424382574 0.15164209217439 132.905 62 Cs 0.63696424382574 0.15164209217439 0.41550608349335 132.905 63 Cs 0.41550608349335 0.36303575617426 0.84835790782561 132.905 64 Cs 0.58449391650665 0.63696424382574 0.84835790782561 132.905 65 Cs 0.63696424382574 0.84835790782561 0.58449391650665 132.905 66 Cs 0.91550608349335 0.34835790782561 0.86303575617426 132.905 67 Cs 0.08449391650665 0.65164209217439 0.86303575617426 132.905 68 Cs 0.13696424382574 0.91550608349335 0.65164209217439 132.905 69 Cs 0.86303575617426 0.91550608349335 0.34835790782561 132.905 70 Cs 0.65164209217439 0.86303575617426 0.08449391650665 132.905 71 Cs 0.65164209217439 0.13696424382574 0.91550608349335 132.905 72 Cs 0.84835790782561 0.58449391650665 0.63696424382574 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.103330610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103330610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.103330610000000 Atomic positions (fractional): 1 Si 0.00000000000000 0.25000000000000 0.50000000000000 28.085 > 1 2 Si 0.00000000000000 0.75000000000000 0.50000000000000 28.085 > 2 3 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 3 4 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 4 5 Si 0.75000000000000 0.50000000000000 0.00000000000000 28.085 > 5 6 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 6 7 Si 0.50000000000000 0.50000000000000 0.50000000000000 28.085 > 7 8 Si 0.25000000000000 0.50000000000000 0.00000000000000 28.085 > 8 9 Se 0.10038911598340 0.16063197758382 0.59189774965353 78.960 > 9 10 Se 0.33936802241618 0.60038911598340 0.90810225034647 78.960 > 10 11 Se 0.39961088401660 0.09189774965353 0.33936802241618 78.960 > 11 12 Se 0.60038911598340 0.09189774965353 0.66063197758382 78.960 > 12 13 Se 0.09189774965353 0.33936802241618 0.39961088401660 78.960 > 13 14 Se 0.90810225034647 0.66063197758382 0.39961088401660 78.960 > 14 15 Se 0.16063197758382 0.40810225034647 0.89961088401660 78.960 > 15 16 Se 0.16063197758382 0.59189774965353 0.10038911598340 78.960 > 16 17 Se 0.83936802241618 0.40810225034647 0.10038911598340 78.960 > 17 18 Se 0.59378727668304 0.59378727668304 0.59378727668304 78.960 > 18 19 Se 0.10038911598340 0.83936802241618 0.40810225034647 78.960 > 19 20 Se 0.33936802241618 0.39961088401660 0.09189774965353 78.960 > 20 21 Se 0.40810225034647 0.89961088401660 0.16063197758382 78.960 > 21 22 Se 0.89961088401660 0.16063197758382 0.40810225034647 78.960 > 22 23 Se 0.40810225034647 0.10038911598340 0.83936802241618 78.960 > 23 24 Se 0.59189774965353 0.89961088401660 0.83936802241618 78.960 > 24 25 Se 0.89961088401660 0.83936802241618 0.59189774965353 78.960 > 25 26 Se 0.90810225034647 0.33936802241618 0.60038911598340 78.960 > 26 27 Se 0.09189774965353 0.66063197758382 0.60038911598340 78.960 > 27 28 Se 0.39961088401660 0.90810225034647 0.66063197758382 78.960 > 28 29 Se 0.60038911598340 0.90810225034647 0.33936802241618 78.960 > 29 30 Se 0.66063197758382 0.60038911598340 0.09189774965353 78.960 > 30 31 Se 0.66063197758382 0.39961088401660 0.90810225034647 78.960 > 31 32 Se 0.83936802241618 0.59189774965353 0.89961088401660 78.960 > 32 33 Se 0.90621272331696 0.09378727668304 0.90621272331696 78.960 > 33 34 Se 0.90621272331696 0.90621272331696 0.09378727668304 78.960 > 34 35 Se 0.09378727668304 0.90621272331696 0.90621272331696 78.960 > 35 36 Se 0.40621272331696 0.40621272331696 0.59378727668304 78.960 > 36 37 Se 0.59378727668304 0.40621272331696 0.40621272331696 78.960 > 37 38 Se 0.40621272331696 0.59378727668304 0.40621272331696 78.960 > 38 39 Se 0.09378727668304 0.09378727668304 0.09378727668304 78.960 > 39 40 Se 0.59189774965353 0.10038911598340 0.16063197758382 78.960 > 40 41 Cs 0.34750577470679 0.34750577470679 0.34750577470679 132.905 > 41 42 Cs 0.15249422529321 0.84750577470679 0.15249422529321 132.905 > 42 43 Cs 0.84750577470679 0.15249422529321 0.15249422529321 132.905 > 43 44 Cs 0.15249422529321 0.15249422529321 0.84750577470679 132.905 > 44 45 Cs 0.34750577470679 0.65249422529321 0.65249422529321 132.905 > 45 46 Cs 0.65249422529321 0.65249422529321 0.34750577470679 132.905 > 46 47 Cs 0.65249422529321 0.34750577470679 0.65249422529321 132.905 > 47 48 Cs 0.84750577470679 0.84750577470679 0.84750577470679 132.905 > 48 49 Cs 0.34835790782561 0.13696424382574 0.08449391650665 132.905 > 49 50 Cs 0.34835790782561 0.86303575617426 0.91550608349335 132.905 > 50 51 Cs 0.13696424382574 0.08449391650665 0.34835790782561 132.905 > 51 52 Cs 0.86303575617426 0.08449391650665 0.65164209217439 132.905 > 52 53 Cs 0.08449391650665 0.34835790782561 0.13696424382574 132.905 > 53 54 Cs 0.91550608349335 0.65164209217439 0.13696424382574 132.905 > 54 55 Cs 0.15164209217439 0.41550608349335 0.63696424382574 132.905 > 55 56 Cs 0.15164209217439 0.58449391650665 0.36303575617426 132.905 > 56 57 Cs 0.84835790782561 0.41550608349335 0.36303575617426 132.905 > 57 58 Cs 0.58449391650665 0.36303575617426 0.15164209217439 132.905 > 58 59 Cs 0.36303575617426 0.84835790782561 0.41550608349335 132.905 > 59 60 Cs 0.36303575617426 0.15164209217439 0.58449391650665 132.905 > 60 61 Cs 0.41550608349335 0.63696424382574 0.15164209217439 132.905 > 61 62 Cs 0.63696424382574 0.15164209217439 0.41550608349335 132.905 > 62 63 Cs 0.41550608349335 0.36303575617426 0.84835790782561 132.905 > 63 64 Cs 0.58449391650665 0.63696424382574 0.84835790782561 132.905 > 64 65 Cs 0.63696424382574 0.84835790782561 0.58449391650665 132.905 > 65 66 Cs 0.91550608349335 0.34835790782561 0.86303575617426 132.905 > 66 67 Cs 0.08449391650665 0.65164209217439 0.86303575617426 132.905 > 67 68 Cs 0.13696424382574 0.91550608349335 0.65164209217439 132.905 > 68 69 Cs 0.86303575617426 0.91550608349335 0.34835790782561 132.905 > 69 70 Cs 0.65164209217439 0.86303575617426 0.08449391650665 132.905 > 70 71 Cs 0.65164209217439 0.13696424382574 0.91550608349335 132.905 > 71 72 Cs 0.84835790782561 0.58449391650665 0.63696424382574 132.905 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1304078 0.0000000 0.0000000 0.0000000 4.1304078 0.0000000 0.0000000 0.0000000 4.1304078 -------------------------- Born effective charges -------------------------- 1 Si 2.3974214 0.0000000 0.0008049 -0.0000000 2.2795227 -0.0000000 -0.0008049 -0.0000000 2.3974214 2 Si 2.3974214 0.0000000 -0.0008049 -0.0000000 2.2795227 -0.0000000 0.0008049 -0.0000000 2.3974214 3 Si 2.3974214 0.0008049 -0.0000000 -0.0008049 2.3974214 -0.0000000 0.0000000 -0.0000000 2.2795227 4 Si 2.3974214 -0.0008049 -0.0000000 0.0008049 2.3974214 -0.0000000 0.0000000 -0.0000000 2.2795227 5 Si 2.2795227 0.0000000 -0.0000000 -0.0000000 2.3974214 0.0008049 0.0000000 -0.0008049 2.3974214 6 Si 2.2676367 0.0000000 -0.0000000 -0.0000000 2.2676367 -0.0000000 0.0000000 -0.0000000 2.2676367 7 Si 2.2676367 0.0000000 -0.0000000 -0.0000000 2.2676367 -0.0000000 0.0000000 -0.0000000 2.2676367 8 Si 2.2795227 0.0000000 -0.0000000 -0.0000000 2.3974214 -0.0008049 0.0000000 0.0008049 2.3974214 9 Se -1.9649027 0.4303806 -0.4998305 0.4916114 -1.8278730 0.4875036 -0.5055228 0.4629190 -1.8277976 10 Se -1.8278730 -0.4916114 0.4875036 -0.4303806 -1.9649027 0.4998305 0.4629190 0.5055228 -1.8277976 11 Se -1.9649027 0.4998305 0.4303806 0.5055228 -1.8277976 -0.4629190 0.4916114 -0.4875036 -1.8278730 12 Se -1.9649027 -0.4998305 0.4303806 -0.5055228 -1.8277976 0.4629190 0.4916114 0.4875036 -1.8278730 13 Se -1.8277976 -0.4629190 0.5055228 -0.4875036 -1.8278730 0.4916114 0.4998305 0.4303806 -1.9649027 14 Se -1.8277976 -0.4629190 -0.5055228 -0.4875036 -1.8278730 -0.4916114 -0.4998305 -0.4303806 -1.9649027 15 Se -1.8278730 -0.4875036 -0.4916114 -0.4629190 -1.8277976 -0.5055228 -0.4303806 -0.4998305 -1.9649027 16 Se -1.8278730 0.4875036 0.4916114 0.4629190 -1.8277976 -0.5055228 0.4303806 -0.4998305 -1.9649027 17 Se -1.8278730 0.4875036 -0.4916114 0.4629190 -1.8277976 0.5055228 -0.4303806 0.4998305 -1.9649027 18 Se -1.8157960 -0.4268253 -0.4424313 -0.4424313 -1.8157960 -0.4268253 -0.4268253 -0.4424313 -1.8157960 19 Se -1.9649027 -0.4303806 0.4998305 -0.4916114 -1.8278730 0.4875036 0.5055228 0.4629190 -1.8277976 20 Se -1.8278730 0.4916114 -0.4875036 0.4303806 -1.9649027 0.4998305 -0.4629190 0.5055228 -1.8277976 21 Se -1.8277976 -0.5055228 -0.4629190 -0.4998305 -1.9649027 -0.4303806 -0.4875036 -0.4916114 -1.8278730 22 Se -1.9649027 -0.4303806 -0.4998305 -0.4916114 -1.8278730 -0.4875036 -0.5055228 -0.4629190 -1.8277976 23 Se -1.8277976 0.5055228 0.4629190 0.4998305 -1.9649027 -0.4303806 0.4875036 -0.4916114 -1.8278730 24 Se -1.8277976 0.5055228 -0.4629190 0.4998305 -1.9649027 0.4303806 -0.4875036 0.4916114 -1.8278730 25 Se -1.9649027 0.4303806 0.4998305 0.4916114 -1.8278730 -0.4875036 0.5055228 -0.4629190 -1.8277976 26 Se -1.8277976 0.4629190 0.5055228 0.4875036 -1.8278730 -0.4916114 0.4998305 -0.4303806 -1.9649027 27 Se -1.8277976 0.4629190 -0.5055228 0.4875036 -1.8278730 0.4916114 -0.4998305 0.4303806 -1.9649027 28 Se -1.9649027 -0.4998305 -0.4303806 -0.5055228 -1.8277976 -0.4629190 -0.4916114 -0.4875036 -1.8278730 29 Se -1.9649027 0.4998305 -0.4303806 0.5055228 -1.8277976 0.4629190 -0.4916114 0.4875036 -1.8278730 30 Se -1.8278730 0.4916114 0.4875036 0.4303806 -1.9649027 -0.4998305 0.4629190 -0.5055228 -1.8277976 31 Se -1.8278730 -0.4916114 -0.4875036 -0.4303806 -1.9649027 -0.4998305 -0.4629190 -0.5055228 -1.8277976 32 Se -1.8278730 -0.4875036 0.4916114 -0.4629190 -1.8277976 0.5055228 0.4303806 0.4998305 -1.9649027 33 Se -1.8157960 0.4424313 -0.4268253 0.4268253 -1.8157960 0.4424313 -0.4424313 0.4268253 -1.8157960 34 Se -1.8157960 -0.4424313 0.4268253 -0.4268253 -1.8157960 0.4424313 0.4424313 0.4268253 -1.8157960 35 Se -1.8157960 0.4424313 0.4268253 0.4268253 -1.8157960 -0.4424313 0.4424313 -0.4268253 -1.8157960 36 Se -1.8157960 -0.4268253 0.4424313 -0.4424313 -1.8157960 0.4268253 0.4268253 0.4424313 -1.8157960 37 Se -1.8157960 0.4268253 0.4424313 0.4424313 -1.8157960 -0.4268253 0.4268253 -0.4424313 -1.8157960 38 Se -1.8157960 0.4268253 -0.4424313 0.4424313 -1.8157960 0.4268253 -0.4268253 0.4424313 -1.8157960 39 Se -1.8157960 -0.4424313 -0.4268253 -0.4268253 -1.8157960 -0.4424313 -0.4424313 -0.4268253 -1.8157960 40 Se -1.8277976 -0.5055228 0.4629190 -0.4998305 -1.9649027 0.4303806 0.4875036 0.4916114 -1.8278730 41 Cs 1.2771746 0.0624865 0.2037537 0.2037537 1.2771746 0.0624865 0.0624865 0.2037537 1.2771746 42 Cs 1.2771746 -0.2037537 0.0624865 -0.0624865 1.2771746 -0.2037537 0.2037537 -0.0624865 1.2771746 43 Cs 1.2771746 -0.2037537 -0.0624865 -0.0624865 1.2771746 0.2037537 -0.2037537 0.0624865 1.2771746 44 Cs 1.2771746 0.2037537 -0.0624865 0.0624865 1.2771746 -0.2037537 -0.2037537 -0.0624865 1.2771746 45 Cs 1.2771746 -0.0624865 -0.2037537 -0.2037537 1.2771746 0.0624865 -0.0624865 0.2037537 1.2771746 46 Cs 1.2771746 0.0624865 -0.2037537 0.2037537 1.2771746 -0.0624865 -0.0624865 -0.2037537 1.2771746 47 Cs 1.2771746 -0.0624865 0.2037537 -0.2037537 1.2771746 -0.0624865 0.0624865 -0.2037537 1.2771746 48 Cs 1.2771746 0.2037537 0.0624865 0.0624865 1.2771746 0.2037537 0.2037537 0.0624865 1.2771746 49 Cs 1.3145210 -0.1982606 0.0776623 -0.0834850 1.2120661 -0.0598909 0.2322144 -0.2188353 1.2971070 50 Cs 1.3145210 0.1982606 -0.0776623 0.0834850 1.2120661 -0.0598909 -0.2322144 -0.2188353 1.2971070 51 Cs 1.2120661 -0.0598909 -0.0834850 -0.2188353 1.2971070 0.2322144 -0.1982606 0.0776623 1.3145210 52 Cs 1.2120661 0.0598909 -0.0834850 0.2188353 1.2971070 -0.2322144 -0.1982606 -0.0776623 1.3145210 53 Cs 1.2971070 0.2322144 -0.2188353 0.0776623 1.3145210 -0.1982606 -0.0598909 -0.0834850 1.2120661 54 Cs 1.2971070 0.2322144 0.2188353 0.0776623 1.3145210 0.1982606 0.0598909 0.0834850 1.2120661 55 Cs 1.3145210 0.0776623 0.1982606 0.2322144 1.2971070 0.2188353 0.0834850 0.0598909 1.2120661 56 Cs 1.3145210 -0.0776623 -0.1982606 -0.2322144 1.2971070 0.2188353 -0.0834850 0.0598909 1.2120661 57 Cs 1.3145210 -0.0776623 0.1982606 -0.2322144 1.2971070 -0.2188353 0.0834850 -0.0598909 1.2120661 58 Cs 1.2971070 0.2188353 -0.2322144 0.0598909 1.2120661 -0.0834850 -0.0776623 -0.1982606 1.3145210 59 Cs 1.2120661 0.0834850 -0.0598909 0.1982606 1.3145210 -0.0776623 -0.2188353 -0.2322144 1.2971070 60 Cs 1.2120661 -0.0834850 0.0598909 -0.1982606 1.3145210 -0.0776623 0.2188353 -0.2322144 1.2971070 61 Cs 1.2971070 0.2188353 0.2322144 0.0598909 1.2120661 0.0834850 0.0776623 0.1982606 1.3145210 62 Cs 1.2120661 0.0834850 0.0598909 0.1982606 1.3145210 0.0776623 0.2188353 0.2322144 1.2971070 63 Cs 1.2971070 -0.2188353 -0.2322144 -0.0598909 1.2120661 0.0834850 -0.0776623 0.1982606 1.3145210 64 Cs 1.2971070 -0.2188353 0.2322144 -0.0598909 1.2120661 -0.0834850 0.0776623 -0.1982606 1.3145210 65 Cs 1.2120661 -0.0834850 -0.0598909 -0.1982606 1.3145210 0.0776623 -0.2188353 0.2322144 1.2971070 66 Cs 1.2971070 -0.2322144 -0.2188353 -0.0776623 1.3145210 0.1982606 -0.0598909 0.0834850 1.2120661 67 Cs 1.2971070 -0.2322144 0.2188353 -0.0776623 1.3145210 -0.1982606 0.0598909 -0.0834850 1.2120661 68 Cs 1.2120661 0.0598909 0.0834850 0.2188353 1.2971070 0.2322144 0.1982606 0.0776623 1.3145210 69 Cs 1.2120661 -0.0598909 0.0834850 -0.2188353 1.2971070 -0.2322144 0.1982606 -0.0776623 1.3145210 70 Cs 1.3145210 -0.1982606 -0.0776623 -0.0834850 1.2120661 0.0598909 -0.2322144 0.2188353 1.2971070 71 Cs 1.3145210 0.1982606 0.0776623 0.0834850 1.2120661 0.0598909 0.2322144 0.2188353 1.2971070 72 Cs 1.3145210 0.0776623 -0.1982606 0.2322144 1.2971070 -0.2188353 -0.0834850 -0.0598909 1.2120661 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyz) 0.00000000 (yxz) 0.00000000 (yzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 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: 0.29, Number of G-points: 305, Lambda: 0.06 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.561 ( 0.000 -0.000 0.000) 0.000 0.561 ( 0.000 -0.000 0.000) 0.000 0.561 ( 0.000 0.000 0.000) 0.000 0.613 ( 0.000 -0.000 0.000) 0.000 0.613 ( -0.000 -0.000 0.000) 0.000 0.613 ( -0.000 -0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 0.804 ( -0.000 -0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 0.869 ( 0.000 -0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 1.002 ( -0.000 0.000 0.000) 0.000 1.002 ( 0.000 -0.000 0.000) 0.000 1.002 ( 0.000 0.000 0.000) 0.000 1.044 ( -0.000 -0.000 0.000) 0.000 1.044 ( -0.000 -0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 -0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.088 ( -0.000 -0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 -0.000 0.000) 0.000 1.156 ( -0.000 0.000 0.000) 0.000 1.218 ( -0.000 -0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 -0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.229 ( -0.000 -0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.283 ( -0.000 -0.000 0.000) 0.000 1.283 ( 0.000 -0.000 0.000) 0.000 1.289 ( -0.000 -0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 -0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.310 ( -0.000 -0.000 0.000) 0.000 1.310 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 -0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 -0.000 0.000) 0.000 1.390 ( 0.000 -0.000 0.000) 0.000 1.390 ( -0.000 -0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.412 ( -0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.417 ( -0.000 -0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.437 ( -0.000 -0.000 0.000) 0.000 1.441 ( -0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 -0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.509 ( -0.000 -0.000 0.000) 0.000 1.515 ( 0.000 -0.000 0.000) 0.000 1.515 ( -0.000 -0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( -0.000 -0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.605 ( -0.000 -0.000 0.000) 0.000 1.605 ( -0.000 -0.000 0.000) 0.000 1.605 ( 0.000 -0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.621 ( -0.000 -0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.632 ( -0.000 0.000 0.000) 0.000 1.632 ( 0.000 -0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.698 ( -0.000 -0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 -0.000 0.000) 0.000 1.851 ( -0.000 -0.000 0.000) 0.000 1.851 ( 0.000 -0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 -0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 1.989 ( -0.000 -0.000 0.000) 0.000 1.989 ( -0.000 -0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 -0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.054 ( -0.000 -0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.056 ( -0.000 -0.000 0.000) 0.000 2.079 ( 0.000 -0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.079 ( -0.000 -0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 -0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.138 ( -0.000 -0.000 0.000) 0.000 2.330 ( 0.000 -0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( -0.000 -0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.361 ( -0.000 -0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.361 ( -0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 -0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.425 ( -0.000 -0.000 0.000) 0.000 2.425 ( 0.000 -0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 -0.000 0.000) 0.000 2.544 ( -0.000 -0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.544 ( -0.000 -0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 2.806 ( -0.000 -0.000 0.000) 0.000 2.915 ( -0.000 -0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.917 ( -0.000 0.000 0.000) 0.000 3.010 ( 0.000 -0.000 0.000) 0.000 3.010 ( -0.000 -0.000 0.000) 0.000 3.026 ( 0.000 -0.000 0.000) 0.000 3.026 ( -0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 -0.000 0.000) 0.000 3.158 ( -0.000 -0.000 0.000) 0.000 3.165 ( -0.000 -0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 -0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.125 ( -0.000 -0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.151 ( -0.000 -0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.174 ( -0.000 -0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 -0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.189 ( -0.000 -0.000 0.000) 0.000 6.453 ( 0.000 0.000 0.000) 0.000 6.462 ( 0.000 -0.000 0.000) 0.000 6.462 ( 0.000 0.000 0.000) 0.000 6.469 ( -0.000 -0.000 0.000) 0.000 6.469 ( 0.000 -0.000 0.000) 0.000 6.469 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 11.604 ( -0.000 0.000 0.000) 0.000 11.604 ( -0.000 0.000 0.000) 0.000 11.604 ( 0.000 0.000 0.000) 0.000 11.786 ( -0.000 0.000 0.000) 0.000 11.786 ( 0.000 0.000 0.000) 0.000 11.789 ( 0.000 0.000 0.000) 0.000 11.862 ( 0.000 -0.000 0.000) 0.000 11.862 ( 0.000 0.000 0.000) 0.000 11.862 ( 0.000 0.000 0.000) 0.000 11.926 ( 0.000 0.000 0.000) 0.000 11.926 ( 0.000 -0.000 0.000) 0.000 11.926 ( 0.000 0.000 0.000) 0.000 11.963 ( 0.000 0.000 0.000) 0.000 11.963 ( -0.000 -0.000 0.000) 0.000 11.963 ( 0.000 0.000 0.000) 0.000 11.970 ( 0.000 -0.000 0.000) 0.000 11.970 ( 0.000 0.000 0.000) 0.000 11.970 ( 0.000 0.000 0.000) 0.000 12.040 ( -0.000 -0.000 0.000) 0.000 12.040 ( 0.000 0.000 0.000) 0.000 12.040 ( -0.000 -0.000 0.000) 0.000 12.339 ( -0.000 -0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.184 ( 10.457 0.000 0.000) 10.457 0.184 ( 10.457 0.000 0.000) 10.457 0.483 ( 26.404 0.000 0.000) 26.404 0.520 ( -6.126 0.000 0.000) 6.126 0.520 ( -6.126 0.000 0.000) 6.126 0.618 ( 2.133 0.000 0.000) 2.133 0.618 ( 2.133 0.000 0.000) 2.133 0.702 ( 13.246 0.000 0.000) 13.246 0.710 ( 8.870 0.000 0.000) 8.870 0.832 ( 3.504 0.000 0.000) 3.504 0.832 ( 3.504 0.000 0.000) 3.504 0.849 ( 5.234 0.000 0.000) 5.234 0.890 ( 1.899 0.000 0.000) 1.899 0.899 ( -0.021 0.000 0.000) 0.021 0.899 ( -0.021 0.000 0.000) 0.021 0.942 ( -1.728 0.000 0.000) 1.728 0.942 ( -1.728 0.000 0.000) 1.728 0.996 ( -4.589 0.000 0.000) 4.589 1.012 ( -3.166 0.000 0.000) 3.166 1.057 ( 2.243 0.000 0.000) 2.243 1.067 ( 1.742 0.000 0.000) 1.742 1.067 ( 1.742 0.000 0.000) 1.742 1.110 ( 0.103 0.000 0.000) 0.103 1.110 ( 0.103 0.000 0.000) 0.103 1.145 ( -1.920 0.000 0.000) 1.920 1.154 ( -1.234 0.000 0.000) 1.234 1.173 ( -5.957 0.000 0.000) 5.957 1.182 ( -4.100 0.000 0.000) 4.100 1.182 ( -4.100 0.000 0.000) 4.100 1.195 ( 0.009 0.000 0.000) 0.009 1.198 ( 1.540 0.000 0.000) 1.540 1.211 ( -0.287 0.000 0.000) 0.287 1.211 ( -0.287 0.000 0.000) 0.287 1.227 ( -0.526 0.000 0.000) 0.526 1.230 ( 0.108 0.000 0.000) 0.108 1.240 ( 0.801 0.000 0.000) 0.801 1.240 ( 0.801 0.000 0.000) 0.801 1.251 ( -4.960 0.000 0.000) 4.960 1.267 ( -0.052 0.000 0.000) 0.052 1.277 ( -0.413 0.000 0.000) 0.413 1.281 ( -0.623 0.000 0.000) 0.623 1.281 ( -0.623 0.000 0.000) 0.623 1.292 ( -1.343 0.000 0.000) 1.343 1.292 ( -1.343 0.000 0.000) 1.343 1.299 ( 2.071 0.000 0.000) 2.071 1.305 ( -4.910 0.000 0.000) 4.910 1.326 ( -1.240 0.000 0.000) 1.240 1.340 ( -0.113 0.000 0.000) 0.113 1.340 ( -0.113 0.000 0.000) 0.113 1.354 ( -2.647 0.000 0.000) 2.647 1.373 ( -1.366 0.000 0.000) 1.366 1.373 ( -1.366 0.000 0.000) 1.366 1.374 ( -1.896 0.000 0.000) 1.896 1.375 ( -0.977 0.000 0.000) 0.977 1.402 ( -0.780 0.000 0.000) 0.780 1.406 ( -1.849 0.000 0.000) 1.849 1.423 ( 0.356 0.000 0.000) 0.356 1.423 ( 0.356 0.000 0.000) 0.356 1.433 ( -0.145 0.000 0.000) 0.145 1.438 ( 0.504 0.000 0.000) 0.504 1.438 ( 0.504 0.000 0.000) 0.504 1.441 ( -0.478 0.000 0.000) 0.478 1.444 ( -2.006 0.000 0.000) 2.006 1.452 ( -0.453 0.000 0.000) 0.453 1.452 ( -0.453 0.000 0.000) 0.453 1.472 ( -1.684 0.000 0.000) 1.684 1.482 ( 0.706 0.000 0.000) 0.706 1.489 ( 0.156 0.000 0.000) 0.156 1.489 ( 0.156 0.000 0.000) 0.156 1.524 ( 0.268 0.000 0.000) 0.268 1.527 ( 3.566 0.000 0.000) 3.566 1.547 ( 0.929 0.000 0.000) 0.929 1.548 ( 1.002 0.000 0.000) 1.002 1.548 ( 1.002 0.000 0.000) 1.002 1.583 ( -1.608 0.000 0.000) 1.608 1.583 ( -1.608 0.000 0.000) 1.608 1.598 ( -0.045 0.000 0.000) 0.045 1.601 ( -0.721 0.000 0.000) 0.721 1.619 ( -0.241 0.000 0.000) 0.241 1.619 ( 0.607 0.000 0.000) 0.607 1.619 ( 0.607 0.000 0.000) 0.607 1.626 ( -0.735 0.000 0.000) 0.735 1.642 ( 1.035 0.000 0.000) 1.035 1.642 ( 1.035 0.000 0.000) 1.035 1.659 ( 0.172 0.000 0.000) 0.172 1.681 ( -1.818 0.000 0.000) 1.818 1.694 ( -0.263 0.000 0.000) 0.263 1.719 ( -0.289 0.000 0.000) 0.289 1.816 ( -1.062 0.000 0.000) 1.062 1.820 ( -0.124 0.000 0.000) 0.124 1.838 ( 2.207 0.000 0.000) 2.207 1.838 ( 2.207 0.000 0.000) 2.207 1.866 ( 1.634 0.000 0.000) 1.634 1.866 ( 1.634 0.000 0.000) 1.634 1.883 ( 1.320 0.000 0.000) 1.320 1.915 ( -0.006 0.000 0.000) 0.006 1.915 ( -0.006 0.000 0.000) 0.006 1.916 ( 0.854 0.000 0.000) 0.854 1.941 ( -1.668 0.000 0.000) 1.668 1.976 ( -1.449 0.000 0.000) 1.449 1.976 ( -1.449 0.000 0.000) 1.449 1.986 ( -0.332 0.000 0.000) 0.332 1.992 ( -1.101 0.000 0.000) 1.101 2.005 ( 1.833 0.000 0.000) 1.833 2.009 ( 1.684 0.000 0.000) 1.684 2.009 ( 1.684 0.000 0.000) 1.684 2.010 ( -0.170 0.000 0.000) 0.170 2.043 ( -0.699 0.000 0.000) 0.699 2.043 ( -0.699 0.000 0.000) 0.699 2.050 ( 1.200 0.000 0.000) 1.200 2.061 ( 1.115 0.000 0.000) 1.115 2.073 ( 0.924 0.000 0.000) 0.924 2.082 ( 0.053 0.000 0.000) 0.053 2.082 ( 0.053 0.000 0.000) 0.053 2.092 ( -1.585 0.000 0.000) 1.585 2.110 ( 0.680 0.000 0.000) 0.680 2.120 ( -0.444 0.000 0.000) 0.444 2.121 ( -1.741 0.000 0.000) 1.741 2.121 ( -1.741 0.000 0.000) 1.741 2.131 ( -0.765 0.000 0.000) 0.765 2.328 ( 0.098 0.000 0.000) 0.098 2.328 ( 0.098 0.000 0.000) 0.098 2.347 ( -0.299 0.000 0.000) 0.299 2.347 ( -0.299 0.000 0.000) 0.299 2.361 ( 0.757 0.000 0.000) 0.757 2.361 ( 0.936 0.000 0.000) 0.936 2.364 ( 0.288 0.000 0.000) 0.288 2.364 ( 0.288 0.000 0.000) 0.288 2.369 ( 0.826 0.000 0.000) 0.826 2.376 ( 2.054 0.000 0.000) 2.054 2.376 ( 2.054 0.000 0.000) 2.054 2.384 ( -0.669 0.000 0.000) 0.669 2.398 ( 0.733 0.000 0.000) 0.733 2.398 ( 0.733 0.000 0.000) 0.733 2.404 ( -0.113 0.000 0.000) 0.113 2.421 ( -0.289 0.000 0.000) 0.289 2.421 ( -0.289 0.000 0.000) 0.289 2.423 ( -2.393 0.000 0.000) 2.393 2.478 ( 0.165 0.000 0.000) 0.165 2.489 ( -1.367 0.000 0.000) 1.367 2.516 ( -2.875 0.000 0.000) 2.875 2.516 ( -2.875 0.000 0.000) 2.875 2.668 ( 8.410 0.000 0.000) 8.410 2.800 ( -0.498 0.000 0.000) 0.498 2.800 ( -0.498 0.000 0.000) 0.498 2.824 ( 1.931 0.000 0.000) 1.931 2.891 ( -2.757 0.000 0.000) 2.757 2.913 ( -0.575 0.000 0.000) 0.575 2.917 ( 0.218 0.000 0.000) 0.218 2.971 ( -4.134 0.000 0.000) 4.134 3.012 ( -0.047 0.000 0.000) 0.047 3.012 ( 0.205 0.000 0.000) 0.205 3.022 ( -0.405 0.000 0.000) 0.405 3.023 ( -0.298 0.000 0.000) 0.298 3.141 ( -0.006 0.000 0.000) 0.006 3.141 ( -0.006 0.000 0.000) 0.006 3.145 ( 0.210 0.000 0.000) 0.210 3.157 ( -0.235 0.000 0.000) 0.235 3.162 ( -0.147 0.000 0.000) 0.147 3.162 ( 0.214 0.000 0.000) 0.214 4.066 ( 0.086 0.000 0.000) 0.086 4.069 ( 0.199 0.000 0.000) 0.199 4.092 ( 0.336 0.000 0.000) 0.336 4.112 ( 0.274 0.000 0.000) 0.274 4.112 ( 0.274 0.000 0.000) 0.274 4.120 ( 1.091 0.000 0.000) 1.091 4.121 ( -0.574 0.000 0.000) 0.574 4.127 ( 0.138 0.000 0.000) 0.138 4.127 ( 0.138 0.000 0.000) 0.138 4.152 ( 0.315 0.000 0.000) 0.315 4.152 ( 0.315 0.000 0.000) 0.315 4.155 ( 0.308 0.000 0.000) 0.308 4.165 ( -0.879 0.000 0.000) 0.879 4.167 ( -0.399 0.000 0.000) 0.399 4.167 ( -0.399 0.000 0.000) 0.399 4.172 ( -0.252 0.000 0.000) 0.252 4.174 ( -0.055 0.000 0.000) 0.055 4.174 ( -0.055 0.000 0.000) 0.055 4.180 ( 0.033 0.000 0.000) 0.033 4.180 ( 0.033 0.000 0.000) 0.033 4.185 ( 0.616 0.000 0.000) 0.616 4.192 ( 0.296 0.000 0.000) 0.296 4.198 ( 0.673 0.000 0.000) 0.673 4.198 ( 0.673 0.000 0.000) 0.673 6.457 ( 0.356 0.000 0.000) 0.356 6.461 ( -0.060 0.000 0.000) 0.060 6.462 ( 0.048 0.000 0.000) 0.048 6.469 ( -0.070 0.000 0.000) 0.070 6.470 ( 0.047 0.000 0.000) 0.047 6.470 ( 0.047 0.000 0.000) 0.047 6.522 ( 0.032 0.000 0.000) 0.032 6.522 ( 0.050 0.000 0.000) 0.050 11.608 ( 0.380 0.000 0.000) 0.380 11.608 ( 0.380 0.000 0.000) 0.380 11.706 ( 1.700 0.000 0.000) 1.700 11.774 ( -1.404 0.000 0.000) 1.404 11.781 ( -0.486 0.000 0.000) 0.486 11.781 ( -0.401 0.000 0.000) 0.401 11.874 ( 1.121 0.000 0.000) 1.121 11.874 ( 1.121 0.000 0.000) 1.121 11.882 ( 1.855 0.000 0.000) 1.855 11.909 ( -0.624 0.000 0.000) 0.624 11.909 ( -0.624 0.000 0.000) 0.624 11.927 ( -0.251 0.000 0.000) 0.251 11.957 ( -1.054 0.000 0.000) 1.054 11.957 ( -1.054 0.000 0.000) 1.054 11.968 ( 0.501 0.000 0.000) 0.501 11.979 ( 0.134 0.000 0.000) 0.134 11.979 ( 0.134 0.000 0.000) 0.134 11.996 ( -0.800 0.000 0.000) 0.800 12.069 ( 3.434 0.000 0.000) 3.434 12.069 ( 3.434 0.000 0.000) 3.434 12.302 ( -3.777 0.000 0.000) 3.777 12.302 ( -3.777 0.000 0.000) 3.777 12.320 ( 0.150 0.000 0.000) 0.150 12.334 ( -0.452 0.000 0.000) 0.452 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 0.000 0.000) 0.000 0.353 ( 0.000 0.000 0.000) 0.000 0.384 ( -0.000 0.000 0.000) 0.000 0.384 ( -0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.847 ( -4.354 0.000 0.000) 4.354 0.847 ( 4.354 0.000 0.000) 4.354 0.855 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 0.914 ( -14.200 0.000 0.000) 14.200 0.914 ( 14.200 0.000 0.000) 14.200 0.923 ( -8.532 0.000 0.000) 8.532 0.923 ( 8.532 0.000 0.000) 8.532 0.952 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 0.978 ( -4.279 0.000 0.000) 4.279 0.978 ( 4.279 0.000 0.000) 4.279 1.058 ( -0.234 0.000 0.000) 0.234 1.058 ( 0.234 0.000 0.000) 0.234 1.093 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.108 ( -0.000 0.000 0.000) 0.000 1.108 ( -0.000 0.000 0.000) 0.000 1.112 ( 0.000 0.000 0.000) 0.000 1.112 ( 0.000 0.000 0.000) 0.000 1.140 ( -2.623 0.000 0.000) 2.623 1.140 ( 2.623 0.000 0.000) 2.623 1.212 ( -2.270 0.000 0.000) 2.270 1.212 ( 2.270 0.000 0.000) 2.270 1.219 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.240 ( -0.000 0.000 0.000) 0.000 1.240 ( -0.000 0.000 0.000) 0.000 1.241 ( -0.267 0.000 0.000) 0.267 1.241 ( 0.267 0.000 0.000) 0.267 1.258 ( -1.304 0.000 0.000) 1.304 1.258 ( 1.304 0.000 0.000) 1.304 1.273 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.276 ( -1.358 0.000 0.000) 1.358 1.276 ( 1.358 0.000 0.000) 1.358 1.285 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.332 ( -1.412 0.000 0.000) 1.412 1.332 ( 1.412 0.000 0.000) 1.412 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.379 ( -0.267 0.000 0.000) 0.267 1.379 ( 0.267 0.000 0.000) 0.267 1.395 ( -0.149 0.000 0.000) 0.149 1.395 ( 0.149 0.000 0.000) 0.149 1.422 ( -0.423 0.000 0.000) 0.423 1.422 ( 0.423 0.000 0.000) 0.423 1.427 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.443 ( -1.202 0.000 0.000) 1.202 1.443 ( 1.202 0.000 0.000) 1.202 1.454 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.509 ( -1.812 0.000 0.000) 1.812 1.509 ( 1.812 0.000 0.000) 1.812 1.550 ( 0.000 0.000 0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.569 ( -0.037 0.000 0.000) 0.037 1.569 ( 0.037 0.000 0.000) 0.037 1.597 ( -0.315 0.000 0.000) 0.315 1.597 ( 0.315 0.000 0.000) 0.315 1.612 ( -0.001 0.000 0.000) 0.001 1.612 ( 0.001 0.000 0.000) 0.001 1.634 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.655 ( -0.229 0.000 0.000) 0.229 1.655 ( 0.229 0.000 0.000) 0.229 1.704 ( -1.179 0.000 0.000) 1.179 1.704 ( 1.179 0.000 0.000) 1.179 1.811 ( -0.444 0.000 0.000) 0.444 1.811 ( 0.444 0.000 0.000) 0.444 1.866 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.900 ( -0.000 0.000 0.000) 0.000 1.900 ( -0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.905 ( -1.330 0.000 0.000) 1.330 1.905 ( 1.330 0.000 0.000) 1.330 1.952 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.954 ( -2.194 0.000 0.000) 2.194 1.954 ( 2.194 0.000 0.000) 2.194 1.998 ( -0.829 0.000 0.000) 0.829 1.998 ( 0.829 0.000 0.000) 0.829 2.029 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.050 ( -2.739 0.000 0.000) 2.739 2.050 ( 2.739 0.000 0.000) 2.739 2.076 ( -0.861 0.000 0.000) 0.861 2.076 ( 0.861 0.000 0.000) 0.861 2.079 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.093 ( -1.790 0.000 0.000) 1.790 2.093 ( 1.790 0.000 0.000) 1.790 2.095 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.117 ( -0.462 0.000 0.000) 0.462 2.117 ( 0.462 0.000 0.000) 0.462 2.331 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.369 ( -0.218 0.000 0.000) 0.218 2.369 ( 0.218 0.000 0.000) 0.218 2.378 ( -0.046 0.000 0.000) 0.046 2.378 ( 0.046 0.000 0.000) 0.046 2.397 ( -0.000 0.000 0.000) 0.000 2.397 ( -0.000 0.000 0.000) 0.000 2.406 ( -0.190 0.000 0.000) 0.190 2.406 ( 0.190 0.000 0.000) 0.190 2.407 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.469 ( -0.000 0.000 0.000) 0.000 2.469 ( -0.000 0.000 0.000) 0.000 2.476 ( -0.016 0.000 0.000) 0.016 2.476 ( 0.016 0.000 0.000) 0.016 2.795 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.809 ( -6.801 0.000 0.000) 6.801 2.809 ( 6.801 0.000 0.000) 6.801 2.873 ( -3.492 0.000 0.000) 3.492 2.873 ( 3.492 0.000 0.000) 3.492 2.924 ( -0.705 0.000 0.000) 0.705 2.924 ( 0.705 0.000 0.000) 0.705 3.014 ( -0.333 0.000 0.000) 0.333 3.014 ( 0.333 0.000 0.000) 0.333 3.017 ( -0.333 0.000 0.000) 0.333 3.017 ( 0.333 0.000 0.000) 0.333 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.151 ( -0.372 0.000 0.000) 0.372 3.151 ( 0.372 0.000 0.000) 0.372 3.163 ( -0.105 0.000 0.000) 0.105 3.163 ( 0.105 0.000 0.000) 0.105 4.069 ( -0.161 0.000 0.000) 0.161 4.069 ( 0.161 0.000 0.000) 0.161 4.106 ( -1.036 0.000 0.000) 1.036 4.106 ( 1.036 0.000 0.000) 1.036 4.114 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.142 ( -1.334 0.000 0.000) 1.334 4.142 ( 1.334 0.000 0.000) 1.334 4.155 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 4.165 ( -0.490 0.000 0.000) 0.490 4.165 ( 0.490 0.000 0.000) 0.490 4.166 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.194 ( -0.234 0.000 0.000) 0.234 4.194 ( 0.234 0.000 0.000) 0.234 4.204 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 6.460 ( -0.045 0.000 0.000) 0.045 6.460 ( 0.045 0.000 0.000) 0.045 6.466 ( -0.306 0.000 0.000) 0.306 6.466 ( 0.306 0.000 0.000) 0.306 6.470 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.522 ( -0.009 0.000 0.000) 0.009 6.522 ( 0.009 0.000 0.000) 0.009 11.612 ( 0.000 0.000 0.000) 0.000 11.612 ( 0.000 0.000 0.000) 0.000 11.742 ( -2.133 0.000 0.000) 2.133 11.742 ( 2.133 0.000 0.000) 2.133 11.776 ( -0.060 0.000 0.000) 0.060 11.776 ( 0.060 0.000 0.000) 0.060 11.883 ( 0.000 0.000 0.000) 0.000 11.883 ( 0.000 0.000 0.000) 0.000 11.913 ( -1.405 0.000 0.000) 1.405 11.913 ( 1.405 0.000 0.000) 1.405 11.925 ( -0.000 0.000 0.000) 0.000 11.925 ( -0.000 0.000 0.000) 0.000 11.927 ( 0.000 0.000 0.000) 0.000 11.927 ( 0.000 0.000 0.000) 0.000 11.979 ( 0.000 0.000 0.000) 0.000 11.979 ( 0.000 0.000 0.000) 0.000 11.980 ( -0.838 0.000 0.000) 0.838 11.980 ( 0.838 0.000 0.000) 0.838 12.121 ( 0.000 0.000 0.000) 0.000 12.121 ( 0.000 0.000 0.000) 0.000 12.247 ( 0.000 0.000 0.000) 0.000 12.247 ( 0.000 0.000 0.000) 0.000 12.326 ( -0.441 0.000 0.000) 0.441 12.326 ( 0.441 0.000 0.000) 0.441 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 7.710 7.710 0.000) 10.903 0.425 ( 11.472 11.472 0.000) 16.224 0.551 ( 0.920 0.920 0.000) 1.301 0.564 ( -1.836 -1.836 0.000) 2.597 0.585 ( 13.992 13.992 0.000) 19.788 0.656 ( 4.109 4.109 0.000) 5.811 0.673 ( 4.748 4.748 0.000) 6.714 0.707 ( 4.850 4.850 0.000) 6.859 0.752 ( 7.027 7.027 0.000) 9.938 0.824 ( -3.061 -3.061 0.000) 4.329 0.848 ( -0.131 -0.131 0.000) 0.185 0.861 ( 3.228 3.228 0.000) 4.565 0.884 ( 3.551 3.551 0.000) 5.022 0.918 ( 1.289 1.289 0.000) 1.823 0.930 ( 1.132 1.132 0.000) 1.601 0.947 ( 3.082 3.082 0.000) 4.358 0.986 ( 2.442 2.442 0.000) 3.454 0.987 ( 0.079 0.079 0.000) 0.112 1.020 ( -1.824 -1.824 0.000) 2.579 1.028 ( -1.496 -1.496 0.000) 2.115 1.065 ( -0.578 -0.578 0.000) 0.817 1.071 ( -0.193 -0.193 0.000) 0.272 1.088 ( 0.223 0.223 0.000) 0.315 1.117 ( -4.027 -4.027 0.000) 5.695 1.118 ( -0.352 -0.352 0.000) 0.497 1.142 ( -1.242 -1.242 0.000) 1.756 1.151 ( -0.900 -0.900 0.000) 1.272 1.174 ( -1.686 -1.686 0.000) 2.384 1.175 ( -1.910 -1.910 0.000) 2.702 1.190 ( -2.405 -2.405 0.000) 3.402 1.195 ( -0.990 -0.990 0.000) 1.400 1.197 ( -0.698 -0.698 0.000) 0.988 1.209 ( -1.437 -1.437 0.000) 2.033 1.216 ( 0.023 0.023 0.000) 0.033 1.218 ( 0.043 0.043 0.000) 0.060 1.228 ( -1.989 -1.989 0.000) 2.814 1.239 ( -2.156 -2.156 0.000) 3.050 1.245 ( 0.186 0.186 0.000) 0.263 1.262 ( -1.185 -1.185 0.000) 1.676 1.269 ( -1.664 -1.664 0.000) 2.354 1.280 ( -0.544 -0.544 0.000) 0.769 1.288 ( 0.893 0.893 0.000) 1.263 1.292 ( -1.412 -1.412 0.000) 1.997 1.296 ( -0.655 -0.655 0.000) 0.926 1.305 ( 0.744 0.744 0.000) 1.053 1.309 ( -0.799 -0.799 0.000) 1.129 1.310 ( 0.267 0.267 0.000) 0.377 1.326 ( -3.046 -3.046 0.000) 4.307 1.333 ( -0.881 -0.881 0.000) 1.246 1.336 ( -1.002 -1.002 0.000) 1.417 1.339 ( 0.033 0.033 0.000) 0.047 1.369 ( -1.001 -1.001 0.000) 1.416 1.373 ( -0.365 -0.365 0.000) 0.516 1.377 ( -0.545 -0.545 0.000) 0.770 1.385 ( -1.509 -1.509 0.000) 2.134 1.388 ( -0.086 -0.086 0.000) 0.122 1.401 ( -1.297 -1.297 0.000) 1.834 1.410 ( -0.615 -0.615 0.000) 0.870 1.415 ( -1.603 -1.603 0.000) 2.267 1.422 ( -0.719 -0.719 0.000) 1.016 1.435 ( -0.220 -0.220 0.000) 0.311 1.442 ( -0.157 -0.157 0.000) 0.222 1.446 ( -0.338 -0.338 0.000) 0.478 1.448 ( 0.691 0.691 0.000) 0.977 1.459 ( 0.427 0.427 0.000) 0.604 1.465 ( 0.616 0.616 0.000) 0.871 1.482 ( 0.048 0.048 0.000) 0.068 1.496 ( -0.272 -0.272 0.000) 0.385 1.515 ( -0.710 -0.710 0.000) 1.004 1.524 ( 1.450 1.450 0.000) 2.051 1.526 ( 0.624 0.624 0.000) 0.882 1.529 ( 1.666 1.666 0.000) 2.357 1.536 ( -0.620 -0.620 0.000) 0.877 1.556 ( -2.261 -2.261 0.000) 3.198 1.580 ( 0.634 0.634 0.000) 0.897 1.589 ( -0.985 -0.985 0.000) 1.393 1.595 ( 0.979 0.979 0.000) 1.385 1.596 ( -0.466 -0.466 0.000) 0.658 1.606 ( -0.001 -0.001 0.000) 0.001 1.615 ( -0.360 -0.360 0.000) 0.509 1.631 ( 0.078 0.078 0.000) 0.111 1.632 ( 0.140 0.140 0.000) 0.198 1.635 ( 0.165 0.165 0.000) 0.234 1.638 ( -0.932 -0.932 0.000) 1.318 1.651 ( -0.101 -0.101 0.000) 0.142 1.684 ( -0.366 -0.366 0.000) 0.517 1.686 ( -0.490 -0.490 0.000) 0.693 1.712 ( -0.809 -0.809 0.000) 1.145 1.814 ( 0.107 0.107 0.000) 0.152 1.827 ( -0.024 -0.024 0.000) 0.034 1.846 ( 1.143 1.143 0.000) 1.616 1.861 ( 1.795 1.795 0.000) 2.539 1.867 ( 1.604 1.604 0.000) 2.268 1.874 ( 0.921 0.921 0.000) 1.302 1.895 ( 0.857 0.857 0.000) 1.212 1.908 ( -0.832 -0.832 0.000) 1.177 1.924 ( 0.337 0.337 0.000) 0.477 1.932 ( 1.046 1.046 0.000) 1.480 1.949 ( 0.177 0.177 0.000) 0.250 1.962 ( -0.799 -0.799 0.000) 1.131 1.981 ( -0.582 -0.582 0.000) 0.823 1.981 ( -0.100 -0.100 0.000) 0.141 1.992 ( -0.448 -0.448 0.000) 0.634 2.001 ( 0.529 0.529 0.000) 0.748 2.009 ( 0.051 0.051 0.000) 0.073 2.009 ( 0.422 0.422 0.000) 0.596 2.020 ( 0.558 0.558 0.000) 0.789 2.020 ( -1.509 -1.509 0.000) 2.133 2.034 ( -0.301 -0.301 0.000) 0.426 2.053 ( 0.602 0.602 0.000) 0.851 2.063 ( 0.459 0.459 0.000) 0.649 2.063 ( 0.434 0.434 0.000) 0.613 2.081 ( -1.001 -1.001 0.000) 1.416 2.089 ( 0.193 0.193 0.000) 0.272 2.109 ( -1.061 -1.061 0.000) 1.501 2.110 ( -0.998 -0.998 0.000) 1.412 2.113 ( -1.021 -1.021 0.000) 1.444 2.116 ( -0.411 -0.411 0.000) 0.582 2.121 ( 0.620 0.620 0.000) 0.876 2.126 ( 0.939 0.939 0.000) 1.327 2.336 ( 0.500 0.500 0.000) 0.706 2.342 ( -0.017 -0.017 0.000) 0.024 2.346 ( 0.036 0.036 0.000) 0.052 2.352 ( -0.566 -0.566 0.000) 0.801 2.357 ( 0.377 0.377 0.000) 0.532 2.359 ( -0.005 -0.005 0.000) 0.006 2.366 ( 0.750 0.750 0.000) 1.061 2.367 ( 0.262 0.262 0.000) 0.371 2.368 ( 0.510 0.510 0.000) 0.721 2.373 ( 0.420 0.420 0.000) 0.594 2.389 ( -0.107 -0.107 0.000) 0.152 2.390 ( -0.069 -0.069 0.000) 0.098 2.393 ( 0.320 0.320 0.000) 0.452 2.406 ( 0.257 0.257 0.000) 0.363 2.409 ( -0.196 -0.196 0.000) 0.277 2.409 ( 0.229 0.229 0.000) 0.323 2.417 ( -0.416 -0.416 0.000) 0.588 2.423 ( -0.917 -0.917 0.000) 1.297 2.461 ( 3.478 3.478 0.000) 4.919 2.476 ( -0.990 -0.990 0.000) 1.400 2.494 ( -2.135 -2.135 0.000) 3.019 2.620 ( 2.077 2.077 0.000) 2.937 2.643 ( 2.014 2.014 0.000) 2.848 2.797 ( -0.335 -0.335 0.000) 0.474 2.815 ( 0.549 0.549 0.000) 0.777 2.818 ( 0.660 0.660 0.000) 0.934 2.889 ( -3.515 -3.515 0.000) 4.971 2.895 ( -1.081 -1.081 0.000) 1.529 2.902 ( -1.766 -1.766 0.000) 2.497 2.928 ( -1.401 -1.401 0.000) 1.981 3.009 ( -0.042 -0.042 0.000) 0.059 3.013 ( 0.076 0.076 0.000) 0.107 3.018 ( -0.392 -0.392 0.000) 0.554 3.020 ( -0.255 -0.255 0.000) 0.361 3.140 ( -0.103 -0.103 0.000) 0.145 3.141 ( -0.021 -0.021 0.000) 0.029 3.145 ( 0.114 0.114 0.000) 0.162 3.151 ( -0.354 -0.354 0.000) 0.501 3.157 ( -0.395 -0.395 0.000) 0.559 3.158 ( -0.106 -0.106 0.000) 0.151 4.068 ( 0.096 0.096 0.000) 0.135 4.074 ( 0.467 0.467 0.000) 0.660 4.093 ( 0.315 0.315 0.000) 0.446 4.105 ( -0.296 -0.296 0.000) 0.418 4.118 ( 0.296 0.296 0.000) 0.419 4.123 ( 0.048 0.048 0.000) 0.068 4.125 ( 0.284 0.284 0.000) 0.401 4.133 ( 0.162 0.162 0.000) 0.229 4.134 ( -0.026 -0.026 0.000) 0.036 4.145 ( -0.514 -0.514 0.000) 0.727 4.154 ( 0.327 0.327 0.000) 0.462 4.154 ( 0.451 0.451 0.000) 0.638 4.162 ( -0.069 -0.069 0.000) 0.098 4.167 ( 0.092 0.092 0.000) 0.130 4.169 ( -0.115 -0.115 0.000) 0.162 4.171 ( 0.005 0.005 0.000) 0.008 4.176 ( 0.129 0.129 0.000) 0.182 4.180 ( 0.141 0.141 0.000) 0.200 4.182 ( 0.305 0.305 0.000) 0.432 4.187 ( 0.341 0.341 0.000) 0.482 4.195 ( 0.810 0.810 0.000) 1.146 4.200 ( 0.302 0.302 0.000) 0.428 4.202 ( 0.509 0.509 0.000) 0.720 4.202 ( 0.566 0.566 0.000) 0.801 6.460 ( 0.236 0.236 0.000) 0.334 6.462 ( 0.011 0.011 0.000) 0.016 6.462 ( 0.097 0.097 0.000) 0.137 6.468 ( -0.054 -0.054 0.000) 0.076 6.471 ( 0.023 0.023 0.000) 0.032 6.471 ( 0.057 0.057 0.000) 0.080 6.522 ( 0.047 0.047 0.000) 0.067 6.523 ( 0.054 0.054 0.000) 0.076 11.612 ( 0.345 0.345 0.000) 0.488 11.632 ( 1.519 1.519 0.000) 2.149 11.696 ( 0.369 0.369 0.000) 0.522 11.764 ( -1.277 -1.277 0.000) 1.805 11.770 ( -0.830 -0.830 0.000) 1.173 11.775 ( -0.446 -0.446 0.000) 0.630 11.874 ( 0.187 0.187 0.000) 0.264 11.889 ( 1.359 1.359 0.000) 1.921 11.905 ( 1.294 1.294 0.000) 1.831 11.906 ( 0.109 0.109 0.000) 0.154 11.919 ( 0.470 0.470 0.000) 0.665 11.925 ( 0.957 0.957 0.000) 1.354 11.952 ( -0.710 -0.710 0.000) 1.005 11.964 ( -0.123 -0.123 0.000) 0.173 11.968 ( -0.556 -0.556 0.000) 0.787 11.983 ( 0.816 0.816 0.000) 1.154 11.994 ( 1.721 1.721 0.000) 2.434 12.056 ( 2.176 2.176 0.000) 3.078 12.058 ( 0.834 0.834 0.000) 1.180 12.083 ( 1.904 1.904 0.000) 2.693 12.266 ( -3.650 -3.650 0.000) 5.161 12.275 ( -2.599 -2.599 0.000) 3.676 12.287 ( -2.924 -2.924 0.000) 4.135 12.306 ( -1.415 -1.415 0.000) 2.001 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.000 5.587 0.000) 5.587 0.433 ( -0.000 5.151 0.000) 5.151 0.543 ( 0.000 16.249 0.000) 16.249 0.570 ( -0.000 15.601 0.000) 15.601 0.620 ( 0.000 -3.833 0.000) 3.833 0.739 ( 0.000 -8.280 0.000) 8.280 0.753 ( 0.000 9.380 0.000) 9.380 0.864 ( -0.000 1.535 0.000) 1.535 0.870 ( 0.000 1.574 0.000) 1.574 0.882 ( -0.000 1.656 0.000) 1.656 0.898 ( -0.000 -0.004 0.000) 0.004 0.903 ( 0.000 0.023 0.000) 0.023 0.904 ( -0.000 0.882 0.000) 0.882 0.933 ( -0.000 2.965 0.000) 2.965 0.951 ( 0.000 -0.127 0.000) 0.127 0.970 ( 0.000 4.852 0.000) 4.852 0.974 ( 0.000 -0.233 0.000) 0.233 0.975 ( -0.000 1.916 0.000) 1.916 0.994 ( -0.000 1.278 0.000) 1.278 1.004 ( 0.000 1.310 0.000) 1.310 1.035 ( 0.000 3.457 0.000) 3.457 1.065 ( 0.000 -0.072 0.000) 0.072 1.081 ( -0.000 -1.822 0.000) 1.822 1.088 ( 0.000 -1.124 0.000) 1.124 1.099 ( 0.000 0.005 0.000) 0.005 1.106 ( 0.000 -1.187 0.000) 1.187 1.116 ( 0.000 0.998 0.000) 0.998 1.128 ( 0.000 -0.678 0.000) 0.678 1.131 ( 0.000 0.337 0.000) 0.337 1.146 ( 0.000 2.012 0.000) 2.012 1.152 ( 0.000 -2.922 0.000) 2.922 1.179 ( 0.000 -3.721 0.000) 3.721 1.198 ( 0.000 -2.573 0.000) 2.573 1.205 ( 0.000 -2.384 0.000) 2.384 1.221 ( 0.000 -2.948 0.000) 2.948 1.221 ( -0.000 -2.142 0.000) 2.142 1.231 ( 0.000 -0.612 0.000) 0.612 1.240 ( 0.000 -1.335 0.000) 1.335 1.242 ( 0.000 -0.951 0.000) 0.951 1.256 ( 0.000 -2.441 0.000) 2.441 1.269 ( 0.000 -0.842 0.000) 0.842 1.274 ( 0.000 -0.576 0.000) 0.576 1.276 ( -0.000 0.039 0.000) 0.039 1.288 ( 0.000 0.181 0.000) 0.181 1.294 ( 0.000 0.886 0.000) 0.886 1.301 ( 0.000 -0.251 0.000) 0.251 1.311 ( 0.000 -1.464 0.000) 1.464 1.322 ( 0.000 -2.344 0.000) 2.344 1.324 ( 0.000 1.107 0.000) 1.107 1.347 ( 0.000 0.621 0.000) 0.621 1.359 ( 0.000 -3.276 0.000) 3.276 1.361 ( 0.000 0.477 0.000) 0.477 1.364 ( -0.000 -1.631 0.000) 1.631 1.371 ( 0.000 1.522 0.000) 1.522 1.383 ( -0.000 -1.440 0.000) 1.440 1.387 ( 0.000 -0.742 0.000) 0.742 1.393 ( 0.000 -1.546 0.000) 1.546 1.397 ( 0.000 0.951 0.000) 0.951 1.411 ( 0.000 -1.026 0.000) 1.026 1.421 ( 0.000 -2.013 0.000) 2.013 1.427 ( 0.000 -0.259 0.000) 0.259 1.439 ( 0.000 0.010 0.000) 0.010 1.443 ( 0.000 -0.202 0.000) 0.202 1.453 ( 0.000 -0.867 0.000) 0.867 1.459 ( 0.000 1.071 0.000) 1.071 1.470 ( 0.000 1.599 0.000) 1.599 1.497 ( 0.000 -0.476 0.000) 0.476 1.498 ( -0.000 -0.843 0.000) 0.843 1.510 ( 0.000 -0.465 0.000) 0.465 1.516 ( 0.000 -4.172 0.000) 4.172 1.528 ( 0.000 1.641 0.000) 1.641 1.534 ( 0.000 -1.538 0.000) 1.538 1.541 ( 0.000 2.042 0.000) 2.042 1.555 ( 0.000 0.774 0.000) 0.774 1.570 ( 0.000 0.461 0.000) 0.461 1.586 ( 0.000 0.107 0.000) 0.107 1.591 ( 0.000 -0.468 0.000) 0.468 1.599 ( -0.000 1.346 0.000) 1.346 1.605 ( 0.000 -0.444 0.000) 0.444 1.614 ( 0.000 -0.574 0.000) 0.574 1.630 ( 0.000 -0.889 0.000) 0.889 1.630 ( 0.000 -0.559 0.000) 0.559 1.634 ( 0.000 0.091 0.000) 0.091 1.639 ( 0.000 -0.765 0.000) 0.765 1.656 ( 0.000 0.212 0.000) 0.212 1.664 ( 0.000 0.215 0.000) 0.215 1.694 ( -0.000 -1.048 0.000) 1.048 1.694 ( 0.000 -1.329 0.000) 1.329 1.818 ( 0.000 0.944 0.000) 0.944 1.823 ( 0.000 1.294 0.000) 1.294 1.871 ( 0.000 -0.078 0.000) 0.078 1.878 ( 0.000 1.394 0.000) 1.394 1.880 ( -0.000 -1.652 0.000) 1.652 1.896 ( 0.000 0.505 0.000) 0.505 1.899 ( 0.000 -0.260 0.000) 0.260 1.906 ( -0.000 1.280 0.000) 1.280 1.921 ( 0.000 0.593 0.000) 0.593 1.940 ( 0.000 1.622 0.000) 1.622 1.948 ( 0.000 0.658 0.000) 0.658 1.955 ( 0.000 0.460 0.000) 0.460 1.967 ( 0.000 -0.206 0.000) 0.206 1.976 ( 0.000 0.540 0.000) 0.540 1.990 ( 0.000 -1.316 0.000) 1.316 1.991 ( -0.000 -0.696 0.000) 0.696 2.001 ( 0.000 -0.655 0.000) 0.655 2.013 ( 0.000 0.577 0.000) 0.577 2.027 ( 0.000 0.319 0.000) 0.319 2.043 ( 0.000 -1.072 0.000) 1.072 2.045 ( 0.000 -0.147 0.000) 0.147 2.052 ( -0.000 -0.230 0.000) 0.230 2.064 ( 0.000 -1.407 0.000) 1.407 2.070 ( 0.000 -0.006 0.000) 0.006 2.071 ( -0.000 -0.403 0.000) 0.403 2.079 ( 0.000 -0.293 0.000) 0.293 2.092 ( -0.000 -0.022 0.000) 0.022 2.100 ( 0.000 -1.429 0.000) 1.429 2.105 ( 0.000 -0.149 0.000) 0.149 2.112 ( 0.000 0.824 0.000) 0.824 2.117 ( 0.000 1.064 0.000) 1.064 2.137 ( 0.000 1.454 0.000) 1.454 2.339 ( 0.000 0.682 0.000) 0.682 2.340 ( 0.000 -0.964 0.000) 0.964 2.344 ( 0.000 0.090 0.000) 0.090 2.349 ( 0.000 0.213 0.000) 0.213 2.356 ( 0.000 0.282 0.000) 0.282 2.360 ( 0.000 1.255 0.000) 1.255 2.365 ( 0.000 0.007 0.000) 0.007 2.370 ( 0.000 0.343 0.000) 0.343 2.379 ( 0.000 0.163 0.000) 0.163 2.383 ( 0.000 0.408 0.000) 0.408 2.388 ( 0.000 -0.867 0.000) 0.867 2.396 ( 0.000 -0.729 0.000) 0.729 2.400 ( 0.000 -0.132 0.000) 0.132 2.407 ( 0.000 -0.054 0.000) 0.054 2.407 ( -0.000 0.371 0.000) 0.371 2.409 ( 0.000 -0.055 0.000) 0.055 2.419 ( 0.000 -0.457 0.000) 0.457 2.428 ( 0.000 -0.469 0.000) 0.469 2.446 ( -0.000 -2.085 0.000) 2.085 2.473 ( 0.000 -0.478 0.000) 0.478 2.541 ( 0.000 6.540 0.000) 6.540 2.550 ( -0.000 5.843 0.000) 5.843 2.770 ( 0.000 -4.731 0.000) 4.731 2.775 ( -0.000 -4.347 0.000) 4.347 2.793 ( 0.000 -0.201 0.000) 0.201 2.811 ( 0.000 1.705 0.000) 1.705 2.857 ( 0.000 -0.912 0.000) 0.912 2.859 ( -0.000 -0.866 0.000) 0.866 2.897 ( 0.000 -2.379 0.000) 2.379 2.922 ( 0.000 -0.078 0.000) 0.078 3.011 ( -0.000 -0.255 0.000) 0.255 3.012 ( 0.000 -0.267 0.000) 0.267 3.016 ( -0.244 -0.114 0.000) 0.269 3.016 ( 0.244 -0.114 0.000) 0.269 3.139 ( 0.000 -0.243 0.000) 0.243 3.140 ( 0.000 -0.056 0.000) 0.056 3.148 ( 0.000 -0.883 0.000) 0.883 3.148 ( 0.000 -0.038 0.000) 0.038 3.151 ( 0.000 -0.093 0.000) 0.093 3.157 ( 0.000 -0.374 0.000) 0.374 4.069 ( 0.000 0.056 0.000) 0.056 4.078 ( 0.000 0.940 0.000) 0.940 4.100 ( 0.000 -0.360 0.000) 0.360 4.106 ( 0.000 0.083 0.000) 0.083 4.114 ( 0.000 -0.145 0.000) 0.145 4.122 ( 0.000 0.548 0.000) 0.548 4.128 ( 0.000 -0.579 0.000) 0.579 4.131 ( 0.000 -0.287 0.000) 0.287 4.134 ( 0.000 -0.522 0.000) 0.522 4.143 ( 0.000 -0.275 0.000) 0.275 4.157 ( 0.000 0.169 0.000) 0.169 4.160 ( 0.000 0.463 0.000) 0.463 4.163 ( 0.000 0.286 0.000) 0.286 4.165 ( 0.000 0.579 0.000) 0.579 4.172 ( -0.000 0.575 0.000) 0.575 4.175 ( 0.000 0.279 0.000) 0.279 4.177 ( 0.000 0.425 0.000) 0.425 4.179 ( -0.000 -0.089 0.000) 0.089 4.186 ( 0.000 0.831 0.000) 0.831 4.189 ( 0.000 0.722 0.000) 0.722 4.201 ( 0.000 0.708 0.000) 0.708 4.205 ( 0.000 0.804 0.000) 0.804 4.207 ( 0.000 0.420 0.000) 0.420 4.209 ( 0.000 0.435 0.000) 0.435 6.461 ( -0.000 0.105 0.000) 0.105 6.461 ( 0.000 0.105 0.000) 0.105 6.466 ( -0.000 0.040 0.000) 0.040 6.466 ( 0.000 0.045 0.000) 0.045 6.471 ( 0.000 0.008 0.000) 0.008 6.471 ( 0.000 0.066 0.000) 0.066 6.523 ( -0.013 0.061 0.000) 0.062 6.523 ( 0.013 0.061 0.000) 0.062 11.616 ( 0.000 0.307 0.000) 0.307 11.644 ( 0.000 3.038 0.000) 3.038 11.722 ( -0.000 -1.417 0.000) 1.417 11.733 ( 0.000 -0.870 0.000) 0.870 11.763 ( 0.000 -1.342 0.000) 1.342 11.770 ( 0.000 -0.432 0.000) 0.432 11.876 ( 0.000 -0.066 0.000) 0.066 11.901 ( 0.000 1.448 0.000) 1.448 11.911 ( 0.000 -0.175 0.000) 0.175 11.921 ( 0.000 -0.459 0.000) 0.459 11.927 ( 0.000 0.118 0.000) 0.118 11.933 ( 0.000 0.860 0.000) 0.860 11.954 ( -0.000 2.163 0.000) 2.163 11.956 ( 0.000 1.166 0.000) 1.166 11.965 ( 0.000 0.026 0.000) 0.026 11.987 ( 0.000 2.611 0.000) 2.611 12.008 ( 0.000 2.893 0.000) 2.893 12.037 ( 0.000 4.561 0.000) 4.561 12.114 ( 0.000 -0.492 0.000) 0.492 12.121 ( 0.000 0.098 0.000) 0.098 12.211 ( 0.000 -3.776 0.000) 3.776 12.224 ( 0.000 -2.675 0.000) 2.675 12.266 ( 0.000 -5.780 0.000) 5.780 12.295 ( 0.000 -2.387 0.000) 2.387 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 0.000 0.000) 0.000 0.523 ( -0.000 -0.000 0.000) 0.000 0.523 ( 0.000 0.000 0.000) 0.000 0.612 ( 0.000 0.000 0.000) 0.000 0.791 ( -0.000 -0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.828 ( -0.000 -0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.903 ( 0.000 0.000 0.000) 0.000 0.912 ( -0.000 -0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 1.007 ( -0.000 -0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.054 ( -0.000 -0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.127 ( -0.000 -0.000 0.000) 0.000 1.131 ( -0.000 -0.000 0.000) 0.000 1.134 ( -0.000 -0.000 0.000) 0.000 1.148 ( -0.000 -0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.163 ( -0.000 -0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.236 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.304 ( -0.000 -0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.448 ( -0.000 -0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.576 ( -0.000 -0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.581 ( -0.000 -0.000 0.000) 0.000 1.614 ( -0.000 -0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.664 ( -0.000 -0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.847 ( -0.000 -0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.903 ( -0.000 -0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.968 ( -0.000 -0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.058 ( -0.000 -0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.347 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.376 ( -0.000 -0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.401 ( -0.000 -0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.419 ( -0.000 -0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.673 ( -0.000 -0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.850 ( -0.000 -0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.856 ( -0.000 -0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.151 ( -0.000 -0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.097 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.112 ( -0.000 -0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.161 ( -0.000 -0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.178 ( -0.000 -0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 6.462 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.471 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 11.619 ( 0.000 0.000 0.000) 0.000 11.694 ( 0.000 0.000 0.000) 0.000 11.708 ( 0.000 0.000 0.000) 0.000 11.708 ( 0.000 0.000 0.000) 0.000 11.747 ( 0.000 0.000 0.000) 0.000 11.766 ( 0.000 0.000 0.000) 0.000 11.879 ( 0.000 0.000 0.000) 0.000 11.909 ( 0.000 0.000 0.000) 0.000 11.909 ( 0.000 0.000 0.000) 0.000 11.929 ( 0.000 0.000 0.000) 0.000 11.929 ( 0.000 0.000 0.000) 0.000 11.935 ( 0.000 0.000 0.000) 0.000 11.946 ( 0.000 0.000 0.000) 0.000 11.980 ( 0.000 0.000 0.000) 0.000 11.980 ( 0.000 0.000 0.000) 0.000 12.033 ( 0.000 0.000 0.000) 0.000 12.045 ( 0.000 0.000 0.000) 0.000 12.114 ( 0.000 0.000 0.000) 0.000 12.114 ( 0.000 0.000 0.000) 0.000 12.132 ( 0.000 0.000 0.000) 0.000 12.141 ( 0.000 0.000 0.000) 0.000 12.181 ( 0.000 0.000 0.000) 0.000 12.181 ( 0.000 0.000 0.000) 0.000 12.272 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 8.260 8.260 8.260) 14.306 0.461 ( 8.260 8.260 8.260) 14.306 0.652 ( 5.448 5.448 5.448) 9.437 0.657 ( 2.726 2.726 2.726) 4.721 0.657 ( 2.726 2.726 2.726) 4.721 0.677 ( 9.082 9.082 9.082) 15.730 0.705 ( 4.238 4.238 4.238) 7.341 0.734 ( 4.214 4.214 4.214) 7.299 0.734 ( 4.214 4.214 4.214) 7.299 0.863 ( 2.044 2.044 2.044) 3.540 0.863 ( 2.044 2.044 2.044) 3.540 0.872 ( -0.870 -0.870 -0.870) 1.506 0.896 ( -1.463 -1.463 -1.463) 2.534 0.896 ( -1.463 -1.463 -1.463) 2.534 0.901 ( 2.104 2.104 2.104) 3.644 0.938 ( 1.454 1.454 1.454) 2.518 1.000 ( 2.870 2.870 2.870) 4.971 1.000 ( 2.870 2.870 2.870) 4.971 1.039 ( -1.094 -1.094 -1.094) 1.894 1.039 ( -1.094 -1.094 -1.094) 1.894 1.068 ( -1.093 -1.093 -1.093) 1.893 1.068 ( -1.093 -1.093 -1.093) 1.893 1.081 ( -0.651 -0.651 -0.651) 1.128 1.098 ( 0.140 0.140 0.140) 0.243 1.115 ( -2.135 -2.135 -2.135) 3.698 1.115 ( -2.135 -2.135 -2.135) 3.698 1.129 ( -1.987 -1.987 -1.987) 3.442 1.155 ( -1.374 -1.374 -1.374) 2.380 1.155 ( -1.374 -1.374 -1.374) 2.380 1.185 ( -1.672 -1.672 -1.672) 2.896 1.188 ( -0.876 -0.876 -0.876) 1.517 1.188 ( -0.876 -0.876 -0.876) 1.517 1.203 ( -2.134 -2.134 -2.134) 3.696 1.203 ( -2.134 -2.134 -2.134) 3.696 1.213 ( -0.162 -0.162 -0.162) 0.280 1.213 ( -0.162 -0.162 -0.162) 0.280 1.242 ( 1.321 1.321 1.321) 2.289 1.263 ( -1.225 -1.225 -1.225) 2.122 1.263 ( -1.225 -1.225 -1.225) 2.122 1.264 ( -0.606 -0.606 -0.606) 1.050 1.272 ( -0.800 -0.800 -0.800) 1.386 1.282 ( -0.010 -0.010 -0.010) 0.017 1.282 ( -0.010 -0.010 -0.010) 0.017 1.305 ( -0.979 -0.979 -0.979) 1.695 1.306 ( -0.584 -0.584 -0.584) 1.012 1.306 ( -0.584 -0.584 -0.584) 1.012 1.317 ( -0.383 -0.383 -0.383) 0.664 1.317 ( -0.383 -0.383 -0.383) 0.664 1.324 ( 1.532 1.532 1.532) 2.653 1.349 ( -0.101 -0.101 -0.101) 0.175 1.349 ( -0.101 -0.101 -0.101) 0.175 1.357 ( -0.743 -0.743 -0.743) 1.287 1.368 ( -0.175 -0.175 -0.175) 0.303 1.368 ( -0.175 -0.175 -0.175) 0.303 1.368 ( -0.069 -0.069 -0.069) 0.120 1.391 ( -0.464 -0.464 -0.464) 0.803 1.392 ( -0.970 -0.970 -0.970) 1.679 1.392 ( -0.970 -0.970 -0.970) 1.679 1.409 ( -0.775 -0.775 -0.775) 1.342 1.426 ( -0.521 -0.521 -0.521) 0.903 1.426 ( -0.521 -0.521 -0.521) 0.903 1.433 ( -0.580 -0.580 -0.580) 1.005 1.446 ( -0.352 -0.352 -0.352) 0.609 1.446 ( -0.352 -0.352 -0.352) 0.609 1.459 ( 0.354 0.354 0.354) 0.613 1.459 ( 0.354 0.354 0.354) 0.613 1.477 ( -0.543 -0.543 -0.543) 0.941 1.488 ( -0.122 -0.122 -0.122) 0.212 1.521 ( 0.047 0.047 0.047) 0.081 1.521 ( 0.047 0.047 0.047) 0.081 1.523 ( 1.007 1.007 1.007) 1.745 1.529 ( -0.969 -0.969 -0.969) 1.679 1.542 ( -0.507 -0.507 -0.507) 0.879 1.542 ( -0.507 -0.507 -0.507) 0.879 1.570 ( -0.232 -0.232 -0.232) 0.402 1.570 ( -0.232 -0.232 -0.232) 0.402 1.579 ( -1.012 -1.012 -1.012) 1.753 1.589 ( -0.903 -0.903 -0.903) 1.563 1.589 ( -0.903 -0.903 -0.903) 1.563 1.612 ( -0.627 -0.627 -0.627) 1.086 1.624 ( -0.177 -0.177 -0.177) 0.307 1.624 ( -0.177 -0.177 -0.177) 0.307 1.636 ( -0.705 -0.705 -0.705) 1.221 1.648 ( 0.055 0.055 0.055) 0.095 1.648 ( 0.055 0.055 0.055) 0.095 1.677 ( -0.756 -0.756 -0.756) 1.310 1.677 ( -0.756 -0.756 -0.756) 1.310 1.702 ( -1.119 -1.119 -1.119) 1.938 1.824 ( 0.606 0.606 0.606) 1.050 1.847 ( 0.406 0.406 0.406) 0.703 1.847 ( 0.406 0.406 0.406) 0.703 1.860 ( 1.509 1.509 1.509) 2.614 1.877 ( 1.219 1.219 1.219) 2.111 1.877 ( 1.219 1.219 1.219) 2.111 1.898 ( 0.136 0.136 0.136) 0.235 1.909 ( -0.556 -0.556 -0.556) 0.963 1.938 ( 0.504 0.504 0.504) 0.873 1.938 ( 0.504 0.504 0.504) 0.873 1.953 ( 0.064 0.064 0.064) 0.111 1.973 ( 0.090 0.090 0.090) 0.155 1.973 ( 0.090 0.090 0.090) 0.155 1.995 ( -0.105 -0.105 -0.105) 0.182 1.995 ( -0.105 -0.105 -0.105) 0.182 2.000 ( 0.773 0.773 0.773) 1.339 2.005 ( -0.032 -0.032 -0.032) 0.056 2.005 ( -0.032 -0.032 -0.032) 0.056 2.024 ( -0.183 -0.183 -0.183) 0.317 2.024 ( -0.183 -0.183 -0.183) 0.317 2.026 ( 0.530 0.530 0.530) 0.918 2.040 ( -0.550 -0.550 -0.550) 0.952 2.052 ( 0.022 0.022 0.022) 0.038 2.052 ( 0.022 0.022 0.022) 0.038 2.076 ( -0.855 -0.855 -0.855) 1.481 2.094 ( -1.239 -1.239 -1.239) 2.146 2.094 ( -1.239 -1.239 -1.239) 2.146 2.096 ( -0.950 -0.950 -0.950) 1.645 2.109 ( -0.533 -0.533 -0.533) 0.924 2.126 ( 0.440 0.440 0.440) 0.763 2.126 ( 0.440 0.440 0.440) 0.763 2.137 ( 0.781 0.781 0.781) 1.353 2.335 ( -0.580 -0.580 -0.580) 1.005 2.344 ( 0.242 0.242 0.242) 0.419 2.344 ( 0.242 0.242 0.242) 0.419 2.354 ( 0.443 0.443 0.443) 0.768 2.354 ( 0.443 0.443 0.443) 0.768 2.366 ( 0.530 0.530 0.530) 0.918 2.370 ( 0.037 0.037 0.037) 0.064 2.370 ( 0.037 0.037 0.037) 0.064 2.382 ( -0.050 -0.050 -0.050) 0.087 2.387 ( 0.143 0.143 0.143) 0.248 2.387 ( 0.143 0.143 0.143) 0.248 2.391 ( -0.002 -0.002 -0.002) 0.004 2.391 ( -0.002 -0.002 -0.002) 0.004 2.397 ( -0.030 -0.030 -0.030) 0.052 2.407 ( -0.256 -0.256 -0.256) 0.443 2.407 ( -0.256 -0.256 -0.256) 0.443 2.427 ( 0.060 0.060 0.060) 0.104 2.445 ( 2.260 2.260 2.260) 3.915 2.451 ( 1.237 1.237 1.237) 2.142 2.451 ( 1.237 1.237 1.237) 2.142 2.591 ( 0.255 0.255 0.255) 0.441 2.591 ( 0.255 0.255 0.255) 0.441 2.616 ( 0.013 0.013 0.013) 0.023 2.811 ( 0.344 0.344 0.344) 0.595 2.814 ( 0.366 0.366 0.366) 0.633 2.814 ( 0.366 0.366 0.366) 0.633 2.849 ( -5.341 -5.341 -5.341) 9.251 2.896 ( -0.715 -0.715 -0.715) 1.239 2.896 ( -0.715 -0.715 -0.715) 1.239 2.898 ( -0.752 -0.752 -0.752) 1.302 3.010 ( -0.020 -0.020 -0.020) 0.035 3.010 ( -0.020 -0.020 -0.020) 0.035 3.016 ( -0.283 -0.283 -0.283) 0.490 3.016 ( -0.283 -0.283 -0.283) 0.490 3.140 ( -0.049 -0.049 -0.049) 0.086 3.140 ( -0.049 -0.049 -0.049) 0.086 3.145 ( -0.005 -0.005 -0.005) 0.009 3.150 ( -0.254 -0.254 -0.254) 0.440 3.150 ( -0.254 -0.254 -0.254) 0.440 3.151 ( -0.471 -0.471 -0.471) 0.816 4.076 ( 0.412 0.412 0.412) 0.713 4.076 ( 0.412 0.412 0.412) 0.713 4.093 ( 0.146 0.146 0.146) 0.253 4.107 ( -0.081 -0.081 -0.081) 0.140 4.107 ( -0.081 -0.081 -0.081) 0.140 4.121 ( -0.275 -0.275 -0.275) 0.477 4.130 ( -0.148 -0.148 -0.148) 0.256 4.130 ( -0.148 -0.148 -0.148) 0.256 4.138 ( -0.564 -0.564 -0.564) 0.977 4.142 ( -0.123 -0.123 -0.123) 0.213 4.149 ( -0.235 -0.235 -0.235) 0.407 4.149 ( -0.235 -0.235 -0.235) 0.407 4.167 ( 0.115 0.115 0.115) 0.199 4.167 ( 0.115 0.115 0.115) 0.199 4.169 ( 1.099 1.099 1.099) 1.904 4.173 ( -0.070 -0.070 -0.070) 0.121 4.173 ( -0.070 -0.070 -0.070) 0.121 4.196 ( 0.660 0.660 0.660) 1.144 4.198 ( 0.680 0.680 0.680) 1.178 4.198 ( 0.680 0.680 0.680) 1.178 4.204 ( 0.884 0.884 0.884) 1.530 4.205 ( 0.420 0.420 0.420) 0.727 4.206 ( 0.571 0.571 0.571) 0.989 4.206 ( 0.571 0.571 0.571) 0.989 6.462 ( 0.073 0.073 0.073) 0.127 6.462 ( 0.073 0.073 0.073) 0.127 6.463 ( 0.240 0.240 0.240) 0.416 6.468 ( -0.013 -0.013 -0.013) 0.023 6.471 ( 0.021 0.021 0.021) 0.036 6.471 ( 0.021 0.021 0.021) 0.036 6.523 ( 0.062 0.062 0.062) 0.107 6.523 ( 0.061 0.061 0.061) 0.105 11.637 ( 1.147 1.147 1.147) 1.987 11.637 ( 1.147 1.147 1.147) 1.987 11.687 ( 0.003 0.003 0.003) 0.005 11.757 ( -0.969 -0.969 -0.969) 1.679 11.761 ( -0.866 -0.866 -0.866) 1.500 11.761 ( -0.866 -0.866 -0.866) 1.500 11.896 ( 1.209 1.209 1.209) 2.094 11.896 ( 1.209 1.209 1.209) 2.094 11.908 ( 0.386 0.386 0.386) 0.668 11.923 ( 0.513 0.513 0.513) 0.889 11.923 ( 0.513 0.513 0.513) 0.889 11.933 ( 2.164 2.164 2.164) 3.748 11.968 ( 0.139 0.139 0.139) 0.241 11.968 ( 0.139 0.139 0.139) 0.241 11.988 ( 0.410 0.410 0.410) 0.711 11.988 ( 0.410 0.410 0.410) 0.711 12.001 ( 1.487 1.487 1.487) 2.575 12.067 ( 0.537 0.537 0.537) 0.931 12.067 ( 0.537 0.537 0.537) 0.931 12.077 ( 1.452 1.452 1.452) 2.515 12.247 ( -3.233 -3.233 -3.233) 5.600 12.247 ( -2.415 -2.415 -2.415) 4.183 12.260 ( -2.776 -2.776 -2.776) 4.809 12.260 ( -2.776 -2.776 -2.776) 4.809 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -5.147 8.352 8.352) 12.885 0.551 ( 5.147 8.352 8.352) 12.885 0.620 ( -5.762 9.292 9.292) 14.349 0.620 ( 5.762 9.292 9.292) 14.349 0.729 ( -0.005 3.549 3.549) 5.019 0.729 ( 0.005 3.549 3.549) 5.019 0.806 ( -0.007 0.143 0.143) 0.202 0.806 ( 0.007 0.143 0.143) 0.202 0.885 ( -3.010 1.697 1.697) 3.849 0.885 ( 3.010 1.697 1.697) 3.849 0.915 ( -0.944 0.790 0.790) 1.463 0.915 ( 0.944 0.790 0.790) 1.463 0.928 ( -7.796 0.814 0.814) 7.881 0.928 ( 7.796 0.814 0.814) 7.881 0.946 ( -1.981 0.258 0.258) 2.014 0.946 ( 1.981 0.258 0.258) 2.014 0.987 ( -3.448 -0.621 -0.621) 3.558 0.987 ( 3.448 -0.621 -0.621) 3.558 1.005 ( -4.471 0.174 0.174) 4.478 1.005 ( 4.471 0.174 0.174) 4.478 1.044 ( -4.051 0.653 0.653) 4.155 1.044 ( 4.051 0.653 0.653) 4.155 1.071 ( -2.547 -1.449 -1.449) 3.269 1.071 ( 2.547 -1.449 -1.449) 3.269 1.103 ( -1.100 -0.033 -0.033) 1.101 1.103 ( 1.100 -0.033 -0.033) 1.101 1.117 ( -0.543 -1.701 -1.701) 2.466 1.117 ( 0.543 -1.701 -1.701) 2.466 1.134 ( -0.129 0.637 0.637) 0.910 1.134 ( 0.129 0.637 0.637) 0.910 1.163 ( -0.482 -2.662 -2.662) 3.795 1.163 ( 0.482 -2.662 -2.662) 3.795 1.182 ( -0.028 0.640 0.640) 0.906 1.182 ( 0.028 0.640 0.640) 0.906 1.207 ( -0.672 -0.602 -0.602) 1.084 1.207 ( 0.672 -0.602 -0.602) 1.084 1.229 ( -0.734 -1.655 -1.655) 2.453 1.229 ( 0.734 -1.655 -1.655) 2.453 1.258 ( -0.805 -0.031 -0.031) 0.806 1.258 ( 0.805 -0.031 -0.031) 0.806 1.273 ( -0.001 -0.391 -0.391) 0.553 1.273 ( 0.001 -0.391 -0.391) 0.553 1.292 ( -0.492 -0.058 -0.058) 0.498 1.292 ( 0.492 -0.058 -0.058) 0.498 1.300 ( -1.459 0.784 0.784) 1.833 1.300 ( 1.459 0.784 0.784) 1.833 1.321 ( -0.067 0.565 0.565) 0.802 1.321 ( 0.067 0.565 0.565) 0.802 1.339 ( -0.225 0.191 0.191) 0.351 1.339 ( 0.225 0.191 0.191) 0.351 1.348 ( -1.430 -0.313 -0.313) 1.497 1.348 ( 1.430 -0.313 -0.313) 1.497 1.364 ( -0.002 -0.607 -0.607) 0.858 1.364 ( 0.002 -0.607 -0.607) 0.858 1.383 ( -0.550 -0.018 -0.018) 0.551 1.383 ( 0.550 -0.018 -0.018) 0.551 1.392 ( -0.353 -0.690 -0.690) 1.038 1.392 ( 0.353 -0.690 -0.690) 1.038 1.404 ( -0.912 -1.344 -1.344) 2.108 1.404 ( 0.912 -1.344 -1.344) 2.108 1.431 ( -0.110 -0.529 -0.529) 0.757 1.431 ( 0.110 -0.529 -0.529) 0.757 1.449 ( -0.213 -1.089 -1.089) 1.555 1.449 ( 0.213 -1.089 -1.089) 1.555 1.459 ( -0.506 0.261 0.261) 0.626 1.459 ( 0.506 0.261 0.261) 0.626 1.488 ( -0.245 -1.365 -1.365) 1.945 1.488 ( 0.245 -1.365 -1.365) 1.945 1.514 ( -0.681 -1.094 -1.094) 1.691 1.514 ( 0.681 -1.094 -1.094) 1.691 1.519 ( -1.385 0.239 0.239) 1.426 1.519 ( 1.385 0.239 0.239) 1.426 1.535 ( -0.081 -0.092 -0.092) 0.153 1.535 ( 0.081 -0.092 -0.092) 0.153 1.567 ( -0.376 -0.263 -0.263) 0.529 1.567 ( 0.376 -0.263 -0.263) 0.529 1.588 ( -0.216 -0.620 -0.620) 0.903 1.588 ( 0.216 -0.620 -0.620) 0.903 1.594 ( -0.076 -1.218 -1.218) 1.725 1.594 ( 0.076 -1.218 -1.218) 1.725 1.616 ( -0.002 -0.396 -0.396) 0.560 1.616 ( 0.002 -0.396 -0.396) 0.560 1.642 ( -1.348 -0.572 -0.572) 1.572 1.642 ( 1.348 -0.572 -0.572) 1.572 1.654 ( -0.435 -0.389 -0.389) 0.701 1.654 ( 0.435 -0.389 -0.389) 0.701 1.681 ( -0.880 -1.404 -1.404) 2.172 1.681 ( 0.880 -1.404 -1.404) 2.172 1.837 ( -0.935 1.361 1.361) 2.140 1.837 ( 0.935 1.361 1.361) 2.140 1.869 ( -1.214 0.050 0.050) 1.216 1.869 ( 1.214 0.050 0.050) 1.216 1.894 ( -0.297 0.067 0.067) 0.312 1.894 ( 0.297 0.067 0.067) 0.312 1.906 ( -0.010 0.556 0.556) 0.786 1.906 ( 0.010 0.556 0.556) 0.786 1.935 ( -0.156 0.428 0.428) 0.624 1.935 ( 0.156 0.428 0.428) 0.624 1.962 ( -0.711 0.417 0.417) 0.923 1.962 ( 0.711 0.417 0.417) 0.923 1.983 ( -0.932 0.124 0.124) 0.948 1.983 ( 0.932 0.124 0.124) 0.948 1.999 ( -0.114 0.542 0.542) 0.775 1.999 ( 0.114 0.542 0.542) 0.775 2.009 ( -0.043 0.768 0.768) 1.087 2.009 ( 0.043 0.768 0.768) 1.087 2.018 ( -1.774 -0.960 -0.960) 2.234 2.018 ( 1.774 -0.960 -0.960) 2.234 2.040 ( -0.337 -0.090 -0.090) 0.361 2.040 ( 0.337 -0.090 -0.090) 0.361 2.063 ( -0.843 -0.923 -0.923) 1.554 2.063 ( 0.843 -0.923 -0.923) 1.554 2.065 ( -0.001 -0.477 -0.477) 0.675 2.065 ( 0.001 -0.477 -0.477) 0.675 2.085 ( -0.033 -0.951 -0.951) 1.345 2.085 ( 0.033 -0.951 -0.951) 1.345 2.108 ( -1.066 0.283 0.283) 1.139 2.108 ( 1.066 0.283 0.283) 1.139 2.140 ( -0.367 0.152 0.152) 0.425 2.140 ( 0.367 0.152 0.152) 0.425 2.337 ( -0.550 0.132 0.132) 0.581 2.337 ( 0.550 0.132 0.132) 0.581 2.352 ( -0.330 0.278 0.278) 0.514 2.352 ( 0.330 0.278 0.278) 0.514 2.365 ( -0.379 0.421 0.421) 0.705 2.365 ( 0.379 0.421 0.421) 0.705 2.371 ( -0.482 0.604 0.604) 0.981 2.371 ( 0.482 0.604 0.604) 0.981 2.380 ( -0.463 0.167 0.167) 0.520 2.380 ( 0.463 0.167 0.167) 0.520 2.389 ( -0.057 -0.536 -0.536) 0.761 2.389 ( 0.057 -0.536 -0.536) 0.761 2.394 ( -0.441 -0.337 -0.337) 0.650 2.394 ( 0.441 -0.337 -0.337) 0.650 2.408 ( -0.028 0.177 0.177) 0.251 2.408 ( 0.028 0.177 0.177) 0.251 2.433 ( -0.519 1.281 1.281) 1.884 2.433 ( 0.519 1.281 1.281) 1.884 2.515 ( -0.916 1.645 1.645) 2.501 2.515 ( 0.916 1.645 1.645) 2.501 2.531 ( -1.321 1.649 1.649) 2.681 2.531 ( 1.321 1.649 1.649) 2.681 2.732 ( -7.267 -4.424 -4.424) 9.589 2.732 ( 7.267 -4.424 -4.424) 9.589 2.809 ( -0.003 0.790 0.790) 1.117 2.809 ( 0.003 0.790 0.790) 1.117 2.853 ( -2.577 -0.322 -0.322) 2.617 2.853 ( 2.577 -0.322 -0.322) 2.617 2.897 ( -0.001 -1.169 -1.169) 1.653 2.897 ( 0.001 -1.169 -1.169) 1.653 3.010 ( -0.218 -0.118 -0.118) 0.275 3.010 ( 0.218 -0.118 -0.118) 0.275 3.013 ( -0.201 -0.199 -0.199) 0.346 3.013 ( 0.201 -0.199 -0.199) 0.346 3.139 ( -0.014 -0.077 -0.077) 0.110 3.139 ( 0.014 -0.077 -0.077) 0.110 3.146 ( -0.045 -0.323 -0.323) 0.459 3.146 ( 0.045 -0.323 -0.323) 0.459 3.148 ( -0.029 -0.323 -0.323) 0.458 3.148 ( 0.029 -0.323 -0.323) 0.458 4.079 ( -0.051 0.585 0.585) 0.829 4.079 ( 0.051 0.585 0.585) 0.829 4.104 ( -0.443 0.003 0.003) 0.443 4.104 ( 0.443 0.003 0.003) 0.443 4.112 ( -1.013 -0.296 -0.296) 1.096 4.112 ( 1.013 -0.296 -0.296) 1.096 4.125 ( -0.290 -0.302 -0.302) 0.516 4.125 ( 0.290 -0.302 -0.302) 0.516 4.136 ( -0.204 -0.527 -0.527) 0.773 4.136 ( 0.204 -0.527 -0.527) 0.773 4.149 ( -0.037 -0.647 -0.647) 0.915 4.149 ( 0.037 -0.647 -0.647) 0.915 4.167 ( -0.004 0.275 0.275) 0.389 4.167 ( 0.004 0.275 0.275) 0.389 4.173 ( -0.025 0.012 0.012) 0.030 4.173 ( 0.025 0.012 0.012) 0.030 4.192 ( -0.860 1.166 1.166) 1.859 4.192 ( 0.860 1.166 1.166) 1.859 4.204 ( -0.046 0.992 0.992) 1.404 4.204 ( 0.046 0.992 0.992) 1.404 4.210 ( -0.025 0.616 0.616) 0.872 4.210 ( 0.025 0.616 0.616) 0.872 4.215 ( -0.007 0.698 0.698) 0.987 4.215 ( 0.007 0.698 0.698) 0.987 6.463 ( -0.004 0.151 0.151) 0.213 6.463 ( 0.004 0.151 0.151) 0.213 6.467 ( -0.168 0.072 0.072) 0.196 6.467 ( 0.168 0.072 0.072) 0.196 6.471 ( -0.002 0.006 0.006) 0.008 6.471 ( 0.002 0.006 0.006) 0.008 6.524 ( -0.012 0.072 0.072) 0.103 6.524 ( 0.012 0.072 0.072) 0.103 11.646 ( -0.111 1.569 1.569) 2.222 11.646 ( 0.111 1.569 1.569) 2.222 11.718 ( -2.652 -0.737 -0.737) 2.849 11.718 ( 2.652 -0.737 -0.737) 2.849 11.755 ( -0.003 -1.092 -1.092) 1.544 11.755 ( 0.003 -1.092 -1.092) 1.544 11.903 ( -0.039 1.533 1.533) 2.169 11.903 ( 0.039 1.533 1.533) 2.169 11.931 ( -0.113 0.723 0.723) 1.029 11.931 ( 0.113 0.723 0.723) 1.029 11.941 ( -1.836 0.757 0.757) 2.125 11.941 ( 1.836 0.757 0.757) 2.125 11.972 ( -1.409 1.650 1.650) 2.726 11.972 ( 1.409 1.650 1.650) 2.726 11.981 ( -0.006 0.624 0.624) 0.882 11.981 ( 0.006 0.624 0.624) 0.882 12.034 ( -1.619 1.791 1.791) 3.006 12.034 ( 1.619 1.791 1.791) 3.006 12.113 ( -0.774 -0.388 -0.388) 0.949 12.113 ( 0.774 -0.388 -0.388) 0.949 12.190 ( -0.028 -2.947 -2.947) 4.168 12.190 ( 0.028 -2.947 -2.947) 4.168 12.240 ( -0.234 -3.758 -3.758) 5.320 12.240 ( 0.234 -3.758 -3.758) 5.320 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.000 0.000 11.244) 11.244 0.651 ( -0.000 -0.000 11.694) 11.694 0.651 ( 0.000 0.000 11.694) 11.694 0.714 ( -0.000 -0.000 9.899) 9.899 0.805 ( 0.000 0.000 1.245) 1.245 0.805 ( 0.000 0.000 1.245) 1.245 0.811 ( 0.000 0.000 2.130) 2.130 0.849 ( -0.000 -0.000 2.221) 2.221 0.896 ( 0.000 0.000 -1.507) 1.507 0.896 ( 0.000 0.000 -1.507) 1.507 0.897 ( 0.000 0.000 -0.480) 0.480 0.926 ( 0.000 0.000 -0.015) 0.015 0.938 ( 0.000 0.000 2.335) 2.335 0.958 ( 0.000 0.000 1.668) 1.668 0.977 ( 0.000 0.000 -3.612) 3.612 0.977 ( 0.000 0.000 -3.612) 3.612 0.979 ( -0.000 -0.000 -2.833) 2.833 0.987 ( -0.000 -0.000 0.801) 0.801 0.987 ( 0.000 0.000 0.801) 0.801 1.031 ( 0.000 0.000 0.300) 0.300 1.031 ( 0.000 0.000 0.300) 0.300 1.041 ( 0.000 0.000 -7.178) 7.178 1.058 ( 0.000 0.000 -2.082) 2.082 1.064 ( 0.000 0.000 -4.249) 4.249 1.081 ( 0.000 0.000 -2.116) 2.116 1.094 ( -0.000 -0.000 -0.848) 0.848 1.097 ( -0.000 -0.000 -2.869) 2.869 1.098 ( 0.000 0.000 1.325) 1.325 1.098 ( 0.000 0.000 1.325) 1.325 1.144 ( 0.000 0.000 4.494) 4.494 1.157 ( 0.000 0.000 0.827) 0.827 1.157 ( 0.000 0.000 0.827) 0.827 1.166 ( -0.000 -0.000 -3.905) 3.905 1.187 ( 0.000 0.000 -1.037) 1.037 1.187 ( 0.000 0.000 -1.037) 1.037 1.205 ( 0.000 0.000 3.947) 3.947 1.215 ( 0.000 0.000 0.704) 0.704 1.233 ( 0.000 0.000 3.862) 3.862 1.254 ( 0.000 0.000 1.261) 1.261 1.256 ( 0.000 0.000 2.212) 2.212 1.256 ( 0.000 0.000 2.212) 2.212 1.260 ( -0.000 -0.000 1.685) 1.685 1.267 ( -0.000 -0.000 -0.316) 0.316 1.267 ( 0.000 0.000 -0.316) 0.316 1.302 ( 0.000 0.000 1.701) 1.701 1.310 ( 0.000 0.000 1.656) 1.656 1.310 ( 0.000 0.000 1.656) 1.656 1.315 ( 0.000 0.000 1.215) 1.215 1.336 ( 0.000 0.000 1.120) 1.120 1.339 ( 0.000 0.000 0.207) 0.207 1.355 ( -0.000 -0.000 0.049) 0.049 1.355 ( 0.000 0.000 0.049) 0.049 1.360 ( 0.000 0.000 0.641) 0.641 1.373 ( -0.000 -0.000 -1.662) 1.662 1.373 ( 0.000 0.000 -1.662) 1.662 1.375 ( 0.000 0.000 0.659) 0.659 1.397 ( 0.000 0.000 -1.383) 1.383 1.399 ( 0.000 0.000 -1.821) 1.821 1.399 ( 0.000 0.000 -1.821) 1.821 1.402 ( -0.000 -0.000 -0.384) 0.384 1.421 ( -0.000 -0.000 2.104) 2.104 1.428 ( 0.000 0.000 -2.171) 2.171 1.428 ( 0.000 0.000 -2.171) 2.171 1.431 ( -0.000 -0.000 -3.523) 3.523 1.435 ( -0.000 -0.000 -1.898) 1.898 1.468 ( 0.000 0.000 -1.156) 1.156 1.468 ( 0.000 0.000 -1.156) 1.156 1.478 ( 0.000 0.000 -3.033) 3.033 1.511 ( 0.000 0.000 -2.218) 2.218 1.517 ( 0.000 0.000 -3.919) 3.919 1.527 ( -0.000 -0.000 1.866) 1.866 1.527 ( 0.000 0.000 1.866) 1.866 1.529 ( 0.000 0.000 1.042) 1.042 1.546 ( 0.000 0.000 -2.156) 2.156 1.560 ( 0.000 0.000 -1.118) 1.118 1.563 ( 0.000 0.000 -2.063) 2.063 1.563 ( 0.000 0.000 -2.063) 2.063 1.588 ( 0.000 0.000 1.775) 1.775 1.588 ( -0.000 -0.000 -1.660) 1.660 1.595 ( 0.000 0.000 0.024) 0.024 1.595 ( 0.000 0.000 0.024) 0.024 1.628 ( 0.000 0.000 -1.087) 1.087 1.628 ( 0.000 0.000 -1.087) 1.087 1.647 ( 0.000 0.000 -1.723) 1.723 1.650 ( -0.000 -0.000 -0.488) 0.488 1.650 ( 0.000 0.000 -1.358) 1.358 1.650 ( 0.000 0.000 -1.358) 1.358 1.663 ( 0.000 0.000 -1.973) 1.973 1.853 ( 0.000 0.000 0.410) 0.410 1.869 ( -0.000 -0.000 2.223) 2.223 1.871 ( -0.000 -0.000 1.124) 1.124 1.871 ( 0.000 0.000 1.124) 1.124 1.872 ( 0.000 0.000 0.476) 0.476 1.895 ( 0.000 0.000 -0.172) 0.172 1.895 ( 0.000 0.000 -0.172) 0.172 1.917 ( 0.000 0.000 1.800) 1.800 1.947 ( 0.000 0.000 -2.521) 2.521 1.959 ( 0.000 0.000 0.142) 0.142 1.959 ( 0.000 0.000 0.142) 0.142 1.976 ( 0.000 0.000 0.742) 0.742 1.976 ( 0.000 0.000 0.742) 0.742 1.978 ( -0.000 -0.000 -0.233) 0.233 1.985 ( 0.000 0.000 1.077) 1.077 2.003 ( 0.000 0.000 2.537) 2.537 2.008 ( 0.000 0.000 -1.286) 1.286 2.008 ( 0.000 0.000 -1.286) 1.286 2.026 ( 0.000 0.000 -0.957) 0.957 2.032 ( 0.000 0.000 -0.504) 0.504 2.039 ( 0.000 0.000 -0.061) 0.061 2.039 ( 0.000 0.000 -0.061) 0.061 2.050 ( 0.000 0.000 0.437) 0.437 2.056 ( -0.000 -0.000 0.172) 0.172 2.056 ( 0.000 0.000 0.172) 0.172 2.058 ( 0.000 0.000 -0.903) 0.903 2.067 ( 0.000 0.000 -0.901) 0.901 2.103 ( 0.000 0.000 0.056) 0.056 2.103 ( 0.000 0.000 0.855) 0.855 2.117 ( 0.000 0.000 -0.970) 0.970 2.117 ( 0.000 0.000 -0.970) 0.970 2.145 ( 0.000 0.000 -0.628) 0.628 2.339 ( 0.000 0.000 0.731) 0.731 2.346 ( 0.000 0.000 0.380) 0.380 2.352 ( -0.000 -0.000 0.449) 0.449 2.352 ( 0.000 0.000 0.449) 0.449 2.369 ( 0.000 0.000 -0.368) 0.368 2.375 ( -0.000 -0.000 -0.193) 0.193 2.375 ( 0.000 0.000 -0.193) 0.193 2.377 ( 0.000 0.000 1.084) 1.084 2.378 ( -0.000 -0.000 -0.037) 0.037 2.378 ( 0.000 0.000 -0.037) 0.037 2.380 ( 0.000 0.000 0.421) 0.421 2.387 ( 0.000 0.000 -1.325) 1.325 2.395 ( 0.000 0.000 -0.147) 0.147 2.395 ( 0.000 0.000 -0.147) 0.147 2.411 ( 0.000 0.000 -0.426) 0.426 2.411 ( 0.000 0.000 -0.151) 0.151 2.461 ( 0.000 0.000 4.452) 4.452 2.471 ( -0.000 -0.000 4.620) 4.620 2.471 ( 0.000 0.000 4.620) 4.620 2.489 ( 0.000 0.000 2.776) 2.776 2.618 ( 0.000 0.000 -3.152) 3.152 2.633 ( 0.000 0.000 -3.278) 3.278 2.639 ( -0.000 -0.000 -3.545) 3.545 2.639 ( 0.000 0.000 -3.545) 3.545 2.807 ( 0.000 0.000 1.797) 1.797 2.848 ( 0.000 0.000 0.043) 0.043 2.850 ( -0.000 -0.000 -0.047) 0.047 2.850 ( 0.000 0.000 -0.047) 0.047 2.853 ( -0.000 -0.000 -0.274) 0.274 2.898 ( 0.000 0.000 -2.395) 2.395 3.008 ( 0.000 0.000 -0.013) 0.013 3.008 ( 0.000 0.000 -0.013) 0.013 3.011 ( 0.000 0.000 -0.278) 0.278 3.011 ( 0.000 0.000 -0.278) 0.278 3.136 ( 0.000 0.000 0.095) 0.095 3.139 ( 0.000 0.000 -0.003) 0.003 3.140 ( 0.000 0.000 -0.011) 0.011 3.145 ( -0.000 -0.000 -0.518) 0.518 3.145 ( 0.000 0.000 -0.518) 0.518 3.147 ( 0.000 0.000 -0.468) 0.468 4.081 ( 0.000 0.000 1.116) 1.116 4.097 ( -0.000 -0.000 0.485) 0.485 4.102 ( 0.000 0.000 0.480) 0.480 4.106 ( 0.000 0.000 -0.392) 0.392 4.106 ( 0.000 0.000 -0.392) 0.392 4.108 ( -0.000 -0.000 -0.398) 0.398 4.124 ( 0.000 0.000 -0.117) 0.117 4.124 ( 0.000 0.000 -0.117) 0.117 4.124 ( -0.000 -0.000 -0.940) 0.940 4.126 ( 0.000 0.000 -0.292) 0.292 4.141 ( 0.000 0.000 -1.239) 1.239 4.149 ( 0.000 0.000 -1.848) 1.848 4.168 ( 0.000 0.000 0.356) 0.356 4.168 ( 0.000 0.000 0.356) 0.356 4.173 ( 0.000 0.000 -0.220) 0.220 4.173 ( 0.000 0.000 -0.220) 0.220 4.206 ( 0.000 0.000 1.624) 1.624 4.208 ( -0.000 -0.000 1.067) 1.067 4.208 ( 0.000 0.000 1.067) 1.067 4.213 ( 0.000 0.000 1.619) 1.619 4.214 ( 0.000 0.000 0.881) 0.881 4.220 ( 0.000 0.000 0.568) 0.568 4.220 ( 0.000 0.000 0.568) 0.568 4.227 ( 0.000 0.000 0.577) 0.577 6.465 ( 0.000 0.000 0.224) 0.224 6.465 ( 0.000 0.000 0.227) 0.227 6.468 ( 0.000 0.000 0.093) 0.093 6.468 ( 0.000 0.000 0.093) 0.093 6.471 ( 0.000 0.000 -0.021) 0.021 6.471 ( 0.000 0.000 -0.079) 0.079 6.525 ( 0.000 0.000 0.082) 0.082 6.525 ( 0.000 0.000 0.082) 0.082 11.648 ( 0.000 0.000 2.888) 2.888 11.696 ( 0.000 0.000 0.253) 0.253 11.706 ( 0.000 0.000 -0.132) 0.132 11.706 ( 0.000 0.000 -0.132) 0.132 11.727 ( 0.000 0.000 -1.541) 1.541 11.750 ( 0.000 0.000 -1.766) 1.766 11.920 ( 0.000 0.000 3.835) 3.835 11.928 ( 0.000 0.000 1.903) 1.903 11.928 ( 0.000 0.000 1.903) 1.903 11.943 ( 0.000 0.000 1.132) 1.132 11.943 ( 0.000 0.000 1.132) 1.132 11.951 ( 0.000 0.000 1.700) 1.700 11.978 ( 0.000 0.000 2.973) 2.973 11.981 ( 0.000 0.000 0.285) 0.285 11.981 ( 0.000 0.000 0.285) 0.285 12.018 ( 0.000 0.000 -1.404) 1.404 12.052 ( 0.000 0.000 0.772) 0.772 12.106 ( 0.000 0.000 -0.659) 0.659 12.106 ( 0.000 0.000 -0.659) 0.659 12.123 ( 0.000 0.000 -0.898) 0.898 12.124 ( 0.000 0.000 -1.531) 1.531 12.152 ( 0.000 0.000 -2.736) 2.736 12.152 ( 0.000 0.000 -2.736) 2.736 12.219 ( 0.000 0.000 -5.407) 5.407 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.852 ( -3.823 -3.823 -3.823) 6.621 0.852 ( -3.826 -3.826 -3.826) 6.627 0.852 ( -3.717 -3.717 -3.717) 6.437 0.852 ( 3.717 3.717 3.717) 6.437 0.852 ( 3.826 3.826 3.826) 6.627 0.852 ( 3.823 3.823 3.823) 6.621 0.897 ( -2.445 -2.445 -2.445) 4.235 0.897 ( -2.500 -2.500 -2.500) 4.330 0.897 ( -1.359 -1.359 -1.359) 2.353 0.897 ( 1.359 1.359 1.359) 2.353 0.897 ( 2.500 2.500 2.500) 4.330 0.897 ( 2.445 2.445 2.445) 4.235 1.019 ( -1.651 -1.651 -1.651) 2.859 1.019 ( -1.685 -1.685 -1.685) 2.918 1.019 ( -0.686 -0.686 -0.686) 1.189 1.019 ( 0.686 0.686 0.686) 1.189 1.019 ( 1.685 1.685 1.685) 2.918 1.019 ( 1.651 1.651 1.651) 2.859 1.066 ( -1.405 -1.405 -1.405) 2.434 1.066 ( -1.360 -1.360 -1.360) 2.355 1.066 ( -1.269 -1.269 -1.269) 2.198 1.066 ( 1.269 1.269 1.269) 2.198 1.066 ( 1.360 1.360 1.360) 2.355 1.066 ( 1.405 1.405 1.405) 2.434 1.087 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.242 ( -1.822 -1.822 -1.822) 3.156 1.242 ( -1.463 -1.463 -1.463) 2.534 1.242 ( -1.290 -1.290 -1.290) 2.234 1.242 ( 1.290 1.290 1.290) 2.234 1.242 ( 1.463 1.463 1.463) 2.534 1.242 ( 1.822 1.822 1.822) 3.156 1.308 ( -2.394 -2.394 -2.394) 4.147 1.308 ( -2.430 -2.430 -2.430) 4.209 1.308 ( -0.623 -0.623 -0.623) 1.080 1.308 ( 0.623 0.623 0.623) 1.080 1.308 ( 2.430 2.430 2.430) 4.209 1.308 ( 2.394 2.394 2.394) 4.147 1.347 ( -0.994 -0.994 -0.994) 1.721 1.347 ( -0.995 -0.995 -0.995) 1.724 1.347 ( -0.960 -0.960 -0.960) 1.663 1.347 ( 0.960 0.960 0.960) 1.663 1.347 ( 0.995 0.995 0.995) 1.724 1.347 ( 0.994 0.994 0.994) 1.721 1.352 ( -0.000 -0.000 -0.000) 0.000 1.352 ( -0.000 -0.000 -0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.360 ( -0.000 -0.000 -0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.391 ( -0.194 -0.194 -0.194) 0.336 1.391 ( -0.194 -0.194 -0.194) 0.336 1.391 ( -0.194 -0.194 -0.194) 0.336 1.391 ( 0.194 0.194 0.194) 0.336 1.391 ( 0.194 0.194 0.194) 0.336 1.391 ( 0.194 0.194 0.194) 0.336 1.459 ( -0.878 -0.878 -0.878) 1.521 1.459 ( -0.666 -0.666 -0.666) 1.154 1.459 ( -0.589 -0.589 -0.589) 1.019 1.459 ( 0.589 0.589 0.589) 1.019 1.459 ( 0.666 0.666 0.666) 1.154 1.459 ( 0.878 0.878 0.878) 1.521 1.530 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.556 ( -0.672 -0.672 -0.672) 1.164 1.556 ( -0.678 -0.678 -0.678) 1.175 1.556 ( -0.581 -0.581 -0.581) 1.007 1.556 ( 0.581 0.581 0.581) 1.007 1.556 ( 0.678 0.678 0.678) 1.175 1.556 ( 0.672 0.672 0.672) 1.164 1.612 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.626 ( -0.788 -0.788 -0.788) 1.366 1.626 ( -0.735 -0.735 -0.735) 1.272 1.626 ( -0.667 -0.667 -0.667) 1.155 1.626 ( 0.667 0.667 0.667) 1.155 1.626 ( 0.735 0.735 0.735) 1.272 1.626 ( 0.788 0.788 0.788) 1.366 1.886 ( -1.079 -1.079 -1.079) 1.870 1.886 ( -1.076 -1.076 -1.076) 1.864 1.886 ( -1.059 -1.059 -1.059) 1.834 1.886 ( 1.059 1.059 1.059) 1.834 1.886 ( 1.076 1.076 1.076) 1.864 1.886 ( 1.079 1.079 1.079) 1.870 1.892 ( -0.000 -0.000 -0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.976 ( -1.240 -1.240 -1.240) 2.148 1.976 ( -1.225 -1.225 -1.225) 2.122 1.976 ( -1.176 -1.176 -1.176) 2.037 1.976 ( 1.176 1.176 1.176) 2.037 1.976 ( 1.225 1.225 1.225) 2.122 1.976 ( 1.240 1.240 1.240) 2.148 1.980 ( -0.000 -0.000 -0.000) 0.000 1.980 ( -0.000 -0.000 -0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.042 ( -0.648 -0.648 -0.648) 1.122 2.042 ( -0.650 -0.650 -0.650) 1.125 2.042 ( -0.034 -0.034 -0.034) 0.060 2.042 ( 0.034 0.034 0.034) 0.060 2.042 ( 0.650 0.650 0.650) 1.125 2.042 ( 0.648 0.648 0.648) 1.122 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.107 ( -1.156 -1.156 -1.156) 2.002 2.107 ( -1.156 -1.156 -1.156) 2.003 2.107 ( -1.133 -1.133 -1.133) 1.962 2.107 ( 1.133 1.133 1.133) 1.962 2.107 ( 1.156 1.156 1.156) 2.003 2.107 ( 1.156 1.156 1.156) 2.002 2.359 ( -0.687 -0.687 -0.687) 1.189 2.359 ( -0.513 -0.513 -0.513) 0.888 2.359 ( -0.454 -0.454 -0.454) 0.786 2.359 ( 0.454 0.454 0.454) 0.786 2.359 ( 0.513 0.513 0.513) 0.888 2.359 ( 0.687 0.687 0.687) 1.189 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.396 ( -0.591 -0.591 -0.591) 1.023 2.396 ( -0.594 -0.594 -0.594) 1.029 2.396 ( -0.056 -0.056 -0.056) 0.097 2.396 ( 0.056 0.056 0.056) 0.097 2.396 ( 0.594 0.594 0.594) 1.029 2.396 ( 0.591 0.591 0.591) 1.023 2.553 ( -2.934 -2.934 -2.934) 5.082 2.553 ( -1.653 -1.653 -1.653) 2.864 2.553 ( -1.559 -1.559 -1.559) 2.700 2.553 ( 1.559 1.559 1.559) 2.700 2.553 ( 1.653 1.653 1.653) 2.864 2.553 ( 2.934 2.934 2.934) 5.082 2.567 ( -0.000 -0.000 -0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.849 ( -0.927 -0.927 -0.927) 1.606 2.849 ( -0.926 -0.926 -0.926) 1.604 2.849 ( -0.919 -0.919 -0.919) 1.592 2.849 ( 0.919 0.919 0.919) 1.592 2.849 ( 0.926 0.926 0.926) 1.604 2.849 ( 0.927 0.927 0.927) 1.606 3.008 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.139 ( -0.098 -0.098 -0.098) 0.170 3.139 ( -0.098 -0.098 -0.098) 0.170 3.139 ( -0.098 -0.098 -0.098) 0.170 3.139 ( 0.098 0.098 0.098) 0.170 3.139 ( 0.098 0.098 0.098) 0.170 3.139 ( 0.098 0.098 0.098) 0.170 4.103 ( -0.296 -0.296 -0.296) 0.512 4.103 ( -0.297 -0.297 -0.297) 0.514 4.103 ( -0.274 -0.274 -0.274) 0.475 4.103 ( 0.274 0.274 0.274) 0.475 4.103 ( 0.297 0.297 0.297) 0.514 4.103 ( 0.296 0.296 0.296) 0.512 4.123 ( -0.303 -0.303 -0.303) 0.524 4.123 ( -0.308 -0.308 -0.308) 0.534 4.123 ( -0.105 -0.105 -0.105) 0.182 4.123 ( 0.105 0.105 0.105) 0.182 4.123 ( 0.308 0.308 0.308) 0.534 4.123 ( 0.303 0.303 0.303) 0.524 4.171 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.226 ( -0.225 -0.225 -0.225) 0.390 4.226 ( -0.217 -0.217 -0.217) 0.376 4.226 ( -0.202 -0.202 -0.202) 0.349 4.226 ( 0.202 0.202 0.202) 0.349 4.226 ( 0.217 0.217 0.217) 0.376 4.226 ( 0.225 0.225 0.225) 0.390 6.469 ( -0.105 -0.105 -0.105) 0.182 6.469 ( -0.106 -0.106 -0.106) 0.183 6.469 ( -0.003 -0.003 -0.003) 0.006 6.469 ( 0.003 0.003 0.003) 0.006 6.469 ( 0.106 0.106 0.106) 0.183 6.469 ( 0.105 0.105 0.105) 0.182 6.526 ( 0.000 0.000 0.000) 0.000 6.526 ( 0.000 0.000 0.000) 0.000 11.705 ( -1.133 -1.133 -1.133) 1.962 11.705 ( -1.149 -1.149 -1.149) 1.990 11.705 ( -0.901 -0.901 -0.901) 1.561 11.705 ( 0.901 0.901 0.901) 1.561 11.705 ( 1.149 1.149 1.149) 1.990 11.705 ( 1.133 1.133 1.133) 1.962 11.953 ( 0.000 0.000 0.000) 0.000 11.953 ( 0.000 0.000 0.000) 0.000 11.953 ( 0.000 0.000 0.000) 0.000 11.953 ( 0.000 0.000 0.000) 0.000 11.987 ( -1.513 -1.513 -1.513) 2.621 11.987 ( -0.852 -0.852 -0.852) 1.475 11.987 ( -0.803 -0.803 -0.803) 1.391 11.987 ( 0.803 0.803 0.803) 1.391 11.987 ( 0.852 0.852 0.852) 1.475 11.987 ( 1.513 1.513 1.513) 2.621 12.107 ( 0.000 0.000 0.000) 0.000 12.107 ( 0.000 0.000 0.000) 0.000 12.110 ( -1.985 -1.985 -1.985) 3.438 12.110 ( -1.984 -1.984 -1.984) 3.437 12.110 ( -1.976 -1.976 -1.976) 3.423 12.110 ( 1.976 1.976 1.976) 3.423 12.110 ( 1.984 1.984 1.984) 3.437 12.110 ( 1.985 1.985 1.985) 3.438 =================== 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 3/13824 10.0 6.643 6.643 6.643 -0.000 -0.000 0.000 3/13824 20.0 1.335 1.335 1.335 -0.000 -0.000 0.000 3/13824 30.0 0.675 0.675 0.675 -0.000 -0.000 0.000 3/13824 40.0 0.452 0.452 0.452 -0.000 -0.000 0.000 3/13824 50.0 0.343 0.343 0.343 -0.000 -0.000 0.000 3/13824 60.0 0.277 0.277 0.277 -0.000 -0.000 0.000 3/13824 70.0 0.233 0.233 0.233 -0.000 -0.000 0.000 3/13824 80.0 0.202 0.202 0.202 -0.000 -0.000 0.000 3/13824 90.0 0.178 0.178 0.178 -0.000 -0.000 0.000 3/13824 100.0 0.160 0.160 0.160 -0.000 -0.000 0.000 3/13824 110.0 0.145 0.145 0.145 -0.000 -0.000 0.000 3/13824 120.0 0.133 0.133 0.133 -0.000 -0.000 0.000 3/13824 130.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/13824 140.0 0.114 0.114 0.114 -0.000 -0.000 0.000 3/13824 150.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/13824 160.0 0.100 0.100 0.100 -0.000 -0.000 0.000 3/13824 170.0 0.094 0.094 0.094 -0.000 -0.000 0.000 3/13824 180.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/13824 190.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/13824 200.0 0.080 0.080 0.080 -0.000 -0.000 0.000 3/13824 210.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/13824 220.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/13824 230.0 0.070 0.070 0.070 -0.000 -0.000 0.000 3/13824 240.0 0.068 0.068 0.068 -0.000 -0.000 0.000 3/13824 250.0 0.065 0.065 0.065 -0.000 -0.000 0.000 3/13824 260.0 0.063 0.063 0.063 -0.000 -0.000 0.000 3/13824 270.0 0.061 0.061 0.061 -0.000 -0.000 0.000 3/13824 280.0 0.058 0.058 0.058 -0.000 -0.000 0.000 3/13824 290.0 0.057 0.057 0.057 -0.000 -0.000 0.000 3/13824 300.0 0.055 0.055 0.055 -0.000 -0.000 0.000 3/13824 310.0 0.053 0.053 0.053 -0.000 -0.000 0.000 3/13824 320.0 0.052 0.052 0.052 -0.000 -0.000 0.000 3/13824 330.0 0.050 0.050 0.050 -0.000 -0.000 0.000 3/13824 340.0 0.049 0.049 0.049 -0.000 -0.000 0.000 3/13824 350.0 0.047 0.047 0.047 -0.000 -0.000 0.000 3/13824 360.0 0.046 0.046 0.046 -0.000 -0.000 0.000 3/13824 370.0 0.045 0.045 0.045 -0.000 -0.000 0.000 3/13824 380.0 0.044 0.044 0.044 -0.000 -0.000 0.000 3/13824 390.0 0.043 0.043 0.043 -0.000 -0.000 0.000 3/13824 400.0 0.042 0.042 0.042 -0.000 -0.000 0.000 3/13824 410.0 0.041 0.041 0.041 -0.000 -0.000 0.000 3/13824 420.0 0.040 0.040 0.040 -0.000 -0.000 0.000 3/13824 430.0 0.039 0.039 0.039 -0.000 -0.000 0.000 3/13824 440.0 0.038 0.038 0.038 -0.000 -0.000 0.000 3/13824 450.0 0.038 0.038 0.038 -0.000 -0.000 0.000 3/13824 460.0 0.037 0.037 0.037 -0.000 -0.000 0.000 3/13824 470.0 0.036 0.036 0.036 -0.000 -0.000 0.000 3/13824 480.0 0.035 0.035 0.035 -0.000 -0.000 0.000 3/13824 490.0 0.035 0.035 0.035 -0.000 -0.000 0.000 3/13824 500.0 0.034 0.034 0.034 -0.000 -0.000 0.000 3/13824 510.0 0.033 0.033 0.033 -0.000 -0.000 0.000 3/13824 520.0 0.033 0.033 0.033 -0.000 -0.000 0.000 3/13824 530.0 0.032 0.032 0.032 -0.000 -0.000 0.000 3/13824 540.0 0.032 0.032 0.032 -0.000 -0.000 0.000 3/13824 550.0 0.031 0.031 0.031 -0.000 -0.000 0.000 3/13824 560.0 0.031 0.031 0.031 -0.000 -0.000 0.000 3/13824 570.0 0.030 0.030 0.030 -0.000 -0.000 0.000 3/13824 580.0 0.030 0.030 0.030 -0.000 -0.000 0.000 3/13824 590.0 0.029 0.029 0.029 -0.000 -0.000 0.000 3/13824 600.0 0.029 0.029 0.029 -0.000 -0.000 0.000 3/13824 610.0 0.028 0.028 0.028 -0.000 -0.000 0.000 3/13824 620.0 0.028 0.028 0.028 -0.000 -0.000 0.000 3/13824 630.0 0.028 0.028 0.028 -0.000 -0.000 0.000 3/13824 640.0 0.027 0.027 0.027 -0.000 -0.000 0.000 3/13824 650.0 0.027 0.027 0.027 -0.000 -0.000 0.000 3/13824 660.0 0.026 0.026 0.026 -0.000 -0.000 0.000 3/13824 670.0 0.026 0.026 0.026 -0.000 -0.000 0.000 3/13824 680.0 0.026 0.026 0.026 -0.000 -0.000 0.000 3/13824 690.0 0.025 0.025 0.025 -0.000 -0.000 0.000 3/13824 700.0 0.025 0.025 0.025 -0.000 -0.000 0.000 3/13824 710.0 0.025 0.025 0.025 -0.000 -0.000 0.000 3/13824 720.0 0.024 0.024 0.024 -0.000 -0.000 0.000 3/13824 730.0 0.024 0.024 0.024 -0.000 -0.000 0.000 3/13824 740.0 0.024 0.024 0.024 -0.000 -0.000 0.000 3/13824 750.0 0.023 0.023 0.023 -0.000 -0.000 0.000 3/13824 760.0 0.023 0.023 0.023 -0.000 -0.000 0.000 3/13824 770.0 0.023 0.023 0.023 -0.000 -0.000 0.000 3/13824 780.0 0.023 0.023 0.023 -0.000 -0.000 0.000 3/13824 790.0 0.022 0.022 0.022 -0.000 -0.000 0.000 3/13824 800.0 0.022 0.022 0.022 -0.000 -0.000 0.000 3/13824 810.0 0.022 0.022 0.022 -0.000 -0.000 0.000 3/13824 820.0 0.022 0.022 0.022 -0.000 -0.000 0.000 3/13824 830.0 0.021 0.021 0.021 -0.000 -0.000 0.000 3/13824 840.0 0.021 0.021 0.021 -0.000 -0.000 0.000 3/13824 850.0 0.021 0.021 0.021 -0.000 -0.000 0.000 3/13824 860.0 0.021 0.021 0.021 -0.000 -0.000 0.000 3/13824 870.0 0.021 0.021 0.021 -0.000 -0.000 0.000 3/13824 880.0 0.020 0.020 0.020 -0.000 -0.000 0.000 3/13824 890.0 0.020 0.020 0.020 -0.000 -0.000 0.000 3/13824 900.0 0.020 0.020 0.020 -0.000 -0.000 0.000 3/13824 910.0 0.020 0.020 0.020 -0.000 -0.000 0.000 3/13824 920.0 0.019 0.019 0.019 -0.000 -0.000 0.000 3/13824 930.0 0.019 0.019 0.019 -0.000 -0.000 0.000 3/13824 940.0 0.019 0.019 0.019 -0.000 -0.000 0.000 3/13824 950.0 0.019 0.019 0.019 -0.000 -0.000 0.000 3/13824 960.0 0.019 0.019 0.019 -0.000 -0.000 0.000 3/13824 970.0 0.019 0.019 0.019 -0.000 -0.000 0.000 3/13824 980.0 0.018 0.018 0.018 -0.000 -0.000 0.000 3/13824 990.0 0.018 0.018 0.018 -0.000 -0.000 0.000 3/13824 1000.0 0.018 0.018 0.018 -0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:27:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|