----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:22:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.098158670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.098158670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.098158670000000 Atomic positions (fractional): *1 O 0.78695108876287 0.50325008155140 0.16593077628397 15.999 2 O 0.78695108876287 0.49674991844860 0.83406922371603 15.999 3 O 0.21304891123713 0.50325008155140 0.83406922371603 15.999 4 O 0.49674991844860 0.83406922371603 0.78695108876287 15.999 5 O 0.83406922371603 0.21304891123713 0.50325008155140 15.999 6 O 0.83406922371603 0.78695108876287 0.49674991844860 15.999 7 O 0.50325008155140 0.16593077628397 0.78695108876287 15.999 8 O 0.16593077628397 0.78695108876287 0.50325008155140 15.999 9 O 0.50325008155140 0.83406922371603 0.21304891123713 15.999 10 O 0.49674991844860 0.16593077628397 0.21304891123713 15.999 11 O 0.16593077628397 0.21304891123713 0.49674991844860 15.999 12 O 0.21304891123713 0.49674991844860 0.16593077628397 15.999 13 O 0.71304891123713 0.99674991844860 0.33406922371603 15.999 14 O 0.71304891123713 0.00325008155140 0.66593077628397 15.999 *15 O 0.85893724301959 0.50000000000000 0.50000000000000 15.999 16 O 0.28695108876287 0.99674991844860 0.66593077628397 15.999 17 O 0.66593077628397 0.28695108876287 0.99674991844860 15.999 18 O 0.66593077628397 0.71304891123713 0.00325008155140 15.999 19 O 0.99674991844860 0.33406922371603 0.71304891123713 15.999 20 O 0.33406922371603 0.71304891123713 0.99674991844860 15.999 21 O 0.99674991844860 0.66593077628397 0.28695108876287 15.999 22 O 0.00325008155140 0.33406922371603 0.28695108876287 15.999 23 O 0.33406922371603 0.28695108876287 0.00325008155140 15.999 24 O 0.28695108876287 0.00325008155140 0.33406922371603 15.999 25 O 0.35893724301959 0.00000000000000 0.00000000000000 15.999 26 O 0.00000000000000 0.35893724301959 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.35893724301959 15.999 28 O 0.00000000000000 0.64106275698041 0.00000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.64106275698041 15.999 30 O 0.64106275698041 0.00000000000000 0.00000000000000 15.999 31 O 0.14106275698041 0.50000000000000 0.50000000000000 15.999 32 O 0.50000000000000 0.14106275698041 0.50000000000000 15.999 33 O 0.50000000000000 0.50000000000000 0.14106275698041 15.999 34 O 0.50000000000000 0.85893724301959 0.50000000000000 15.999 35 O 0.50000000000000 0.50000000000000 0.85893724301959 15.999 36 O 0.00325008155140 0.66593077628397 0.71304891123713 15.999 *37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 *41 K 0.15531245664275 0.15531245664275 0.15531245664275 39.098 42 K 0.84468754335725 0.84468754335725 0.15531245664275 39.098 43 K 0.15531245664275 0.84468754335725 0.84468754335725 39.098 44 K 0.84468754335725 0.15531245664275 0.84468754335725 39.098 45 K 0.34468754335725 0.34468754335725 0.34468754335725 39.098 46 K 0.65531245664275 0.65531245664275 0.34468754335725 39.098 47 K 0.34468754335725 0.65531245664275 0.65531245664275 39.098 48 K 0.65531245664275 0.34468754335725 0.65531245664275 39.098 *49 Bi 0.34037074904109 0.50000000000000 0.00000000000000 208.980 50 Bi 0.00000000000000 0.34037074904109 0.50000000000000 208.980 51 Bi 0.50000000000000 0.00000000000000 0.34037074904109 208.980 52 Bi 0.00000000000000 0.65962925095891 0.50000000000000 208.980 53 Bi 0.50000000000000 0.00000000000000 0.65962925095891 208.980 54 Bi 0.65962925095891 0.50000000000000 0.00000000000000 208.980 55 Bi 0.15962925095891 0.00000000000000 0.50000000000000 208.980 56 Bi 0.50000000000000 0.15962925095891 0.00000000000000 208.980 57 Bi 0.00000000000000 0.50000000000000 0.15962925095891 208.980 58 Bi 0.50000000000000 0.84037074904109 0.00000000000000 208.980 59 Bi 0.00000000000000 0.50000000000000 0.84037074904109 208.980 60 Bi 0.84037074904109 0.00000000000000 0.50000000000000 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.098158670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.098158670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.098158670000000 Atomic positions (fractional): *1 O 0.78695108876287 0.50325008155140 0.16593077628397 15.999 > 1 2 O 0.78695108876287 0.49674991844860 0.83406922371603 15.999 > 2 3 O 0.21304891123713 0.50325008155140 0.83406922371603 15.999 > 3 4 O 0.49674991844860 0.83406922371603 0.78695108876287 15.999 > 4 5 O 0.83406922371603 0.21304891123713 0.50325008155140 15.999 > 5 6 O 0.83406922371603 0.78695108876287 0.49674991844860 15.999 > 6 7 O 0.50325008155140 0.16593077628397 0.78695108876287 15.999 > 7 8 O 0.16593077628397 0.78695108876287 0.50325008155140 15.999 > 8 9 O 0.50325008155140 0.83406922371603 0.21304891123713 15.999 > 9 10 O 0.49674991844860 0.16593077628397 0.21304891123713 15.999 > 10 11 O 0.16593077628397 0.21304891123713 0.49674991844860 15.999 > 11 12 O 0.21304891123713 0.49674991844860 0.16593077628397 15.999 > 12 13 O 0.71304891123713 0.99674991844860 0.33406922371603 15.999 > 13 14 O 0.71304891123713 0.00325008155140 0.66593077628397 15.999 > 14 *15 O 0.85893724301959 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28695108876287 0.99674991844860 0.66593077628397 15.999 > 16 17 O 0.66593077628397 0.28695108876287 0.99674991844860 15.999 > 17 18 O 0.66593077628397 0.71304891123713 0.00325008155140 15.999 > 18 19 O 0.99674991844860 0.33406922371603 0.71304891123713 15.999 > 19 20 O 0.33406922371603 0.71304891123713 0.99674991844860 15.999 > 20 21 O 0.99674991844860 0.66593077628397 0.28695108876287 15.999 > 21 22 O 0.00325008155140 0.33406922371603 0.28695108876287 15.999 > 22 23 O 0.33406922371603 0.28695108876287 0.00325008155140 15.999 > 23 24 O 0.28695108876287 0.00325008155140 0.33406922371603 15.999 > 24 25 O 0.35893724301959 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.35893724301959 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.35893724301959 15.999 > 27 28 O 0.00000000000000 0.64106275698041 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.64106275698041 15.999 > 29 30 O 0.64106275698041 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.14106275698041 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.14106275698041 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.14106275698041 15.999 > 33 34 O 0.50000000000000 0.85893724301959 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.85893724301959 15.999 > 35 36 O 0.00325008155140 0.66593077628397 0.71304891123713 15.999 > 36 *37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 *41 K 0.15531245664275 0.15531245664275 0.15531245664275 39.098 > 41 42 K 0.84468754335725 0.84468754335725 0.15531245664275 39.098 > 42 43 K 0.15531245664275 0.84468754335725 0.84468754335725 39.098 > 43 44 K 0.84468754335725 0.15531245664275 0.84468754335725 39.098 > 44 45 K 0.34468754335725 0.34468754335725 0.34468754335725 39.098 > 45 46 K 0.65531245664275 0.65531245664275 0.34468754335725 39.098 > 46 47 K 0.34468754335725 0.65531245664275 0.65531245664275 39.098 > 47 48 K 0.65531245664275 0.34468754335725 0.65531245664275 39.098 > 48 *49 Bi 0.34037074904109 0.50000000000000 0.00000000000000 208.980 > 49 50 Bi 0.00000000000000 0.34037074904109 0.50000000000000 208.980 > 50 51 Bi 0.50000000000000 0.00000000000000 0.34037074904109 208.980 > 51 52 Bi 0.00000000000000 0.65962925095891 0.50000000000000 208.980 > 52 53 Bi 0.50000000000000 0.00000000000000 0.65962925095891 208.980 > 53 54 Bi 0.65962925095891 0.50000000000000 0.00000000000000 208.980 > 54 55 Bi 0.15962925095891 0.00000000000000 0.50000000000000 208.980 > 55 56 Bi 0.50000000000000 0.15962925095891 0.00000000000000 208.980 > 56 57 Bi 0.00000000000000 0.50000000000000 0.15962925095891 208.980 > 57 58 Bi 0.50000000000000 0.84037074904109 0.00000000000000 208.980 > 58 59 Bi 0.00000000000000 0.50000000000000 0.84037074904109 208.980 > 59 60 Bi 0.84037074904109 0.00000000000000 0.50000000000000 208.980 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.098158670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.098158670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.098158670000000 Atomic positions (fractional): *1 O 0.78695108876287 0.50325008155140 0.16593077628397 15.999 > 1 2 O 0.78695108876287 0.49674991844860 0.83406922371603 15.999 > 2 3 O 0.21304891123713 0.50325008155140 0.83406922371603 15.999 > 3 4 O 0.49674991844860 0.83406922371603 0.78695108876287 15.999 > 4 5 O 0.83406922371603 0.21304891123713 0.50325008155140 15.999 > 5 6 O 0.83406922371603 0.78695108876287 0.49674991844860 15.999 > 6 7 O 0.50325008155140 0.16593077628397 0.78695108876287 15.999 > 7 8 O 0.16593077628397 0.78695108876287 0.50325008155140 15.999 > 8 9 O 0.50325008155140 0.83406922371603 0.21304891123713 15.999 > 9 10 O 0.49674991844860 0.16593077628397 0.21304891123713 15.999 > 10 11 O 0.16593077628397 0.21304891123713 0.49674991844860 15.999 > 11 12 O 0.21304891123713 0.49674991844860 0.16593077628397 15.999 > 12 13 O 0.71304891123713 0.99674991844860 0.33406922371603 15.999 > 13 14 O 0.71304891123713 0.00325008155140 0.66593077628397 15.999 > 14 *15 O 0.85893724301959 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28695108876287 0.99674991844860 0.66593077628397 15.999 > 16 17 O 0.66593077628397 0.28695108876287 0.99674991844860 15.999 > 17 18 O 0.66593077628397 0.71304891123713 0.00325008155140 15.999 > 18 19 O 0.99674991844860 0.33406922371603 0.71304891123713 15.999 > 19 20 O 0.33406922371603 0.71304891123713 0.99674991844860 15.999 > 20 21 O 0.99674991844860 0.66593077628397 0.28695108876287 15.999 > 21 22 O 0.00325008155140 0.33406922371603 0.28695108876287 15.999 > 22 23 O 0.33406922371603 0.28695108876287 0.00325008155140 15.999 > 23 24 O 0.28695108876287 0.00325008155140 0.33406922371603 15.999 > 24 25 O 0.35893724301959 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.35893724301959 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.35893724301959 15.999 > 27 28 O 0.00000000000000 0.64106275698041 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.64106275698041 15.999 > 29 30 O 0.64106275698041 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.14106275698041 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.14106275698041 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.14106275698041 15.999 > 33 34 O 0.50000000000000 0.85893724301959 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.85893724301959 15.999 > 35 36 O 0.00325008155140 0.66593077628397 0.71304891123713 15.999 > 36 *37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 *41 K 0.15531245664275 0.15531245664275 0.15531245664275 39.098 > 41 42 K 0.84468754335725 0.84468754335725 0.15531245664275 39.098 > 42 43 K 0.15531245664275 0.84468754335725 0.84468754335725 39.098 > 43 44 K 0.84468754335725 0.15531245664275 0.84468754335725 39.098 > 44 45 K 0.34468754335725 0.34468754335725 0.34468754335725 39.098 > 45 46 K 0.65531245664275 0.65531245664275 0.34468754335725 39.098 > 46 47 K 0.34468754335725 0.65531245664275 0.65531245664275 39.098 > 47 48 K 0.65531245664275 0.34468754335725 0.65531245664275 39.098 > 48 *49 Bi 0.34037074904109 0.50000000000000 0.00000000000000 208.980 > 49 50 Bi 0.00000000000000 0.34037074904109 0.50000000000000 208.980 > 50 51 Bi 0.50000000000000 0.00000000000000 0.34037074904109 208.980 > 51 52 Bi 0.00000000000000 0.65962925095891 0.50000000000000 208.980 > 52 53 Bi 0.50000000000000 0.00000000000000 0.65962925095891 208.980 > 53 54 Bi 0.65962925095891 0.50000000000000 0.00000000000000 208.980 > 54 55 Bi 0.15962925095891 0.00000000000000 0.50000000000000 208.980 > 55 56 Bi 0.50000000000000 0.15962925095891 0.00000000000000 208.980 > 56 57 Bi 0.00000000000000 0.50000000000000 0.15962925095891 208.980 > 57 58 Bi 0.50000000000000 0.84037074904109 0.00000000000000 208.980 > 58 59 Bi 0.00000000000000 0.50000000000000 0.84037074904109 208.980 > 59 60 Bi 0.84037074904109 0.00000000000000 0.50000000000000 208.980 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7844791 0.0000000 0.0000000 0.0000000 4.7844791 0.0000000 0.0000000 0.0000000 4.7844791 -------------------------- Born effective charges -------------------------- 1 O -3.2186221 0.0614210 -0.7305895 0.0549091 -1.3141983 -0.0313444 -0.8152267 0.0036536 -1.8144646 2 O -3.2186221 -0.0614210 0.7305895 -0.0549091 -1.3141983 -0.0313444 0.8152267 0.0036536 -1.8144646 3 O -3.2186221 -0.0614210 -0.7305895 -0.0549091 -1.3141983 0.0313444 -0.8152267 -0.0036536 -1.8144646 4 O -1.3141983 -0.0313444 -0.0549091 0.0036536 -1.8144646 0.8152267 -0.0614210 0.7305895 -3.2186221 5 O -1.8144646 -0.8152267 -0.0036536 -0.7305895 -3.2186221 -0.0614210 0.0313444 -0.0549091 -1.3141983 6 O -1.8144646 0.8152267 0.0036536 0.7305895 -3.2186221 -0.0614210 -0.0313444 -0.0549091 -1.3141983 7 O -1.3141983 -0.0313444 0.0549091 0.0036536 -1.8144646 -0.8152267 0.0614210 -0.7305895 -3.2186221 8 O -1.8144646 -0.8152267 0.0036536 -0.7305895 -3.2186221 0.0614210 -0.0313444 0.0549091 -1.3141983 9 O -1.3141983 0.0313444 -0.0549091 -0.0036536 -1.8144646 -0.8152267 -0.0614210 -0.7305895 -3.2186221 10 O -1.3141983 0.0313444 0.0549091 -0.0036536 -1.8144646 0.8152267 0.0614210 0.7305895 -3.2186221 11 O -1.8144646 0.8152267 -0.0036536 0.7305895 -3.2186221 0.0614210 0.0313444 0.0549091 -1.3141983 12 O -3.2186221 0.0614210 0.7305895 0.0549091 -1.3141983 0.0313444 0.8152267 -0.0036536 -1.8144646 13 O -3.2186221 0.0614210 -0.7305895 0.0549091 -1.3141983 -0.0313444 -0.8152267 0.0036536 -1.8144646 14 O -3.2186221 -0.0614210 0.7305895 -0.0549091 -1.3141983 -0.0313444 0.8152267 0.0036536 -1.8144646 15 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 0.0400162 -0.0000000 0.0777114 -1.4848430 16 O -3.2186221 -0.0614210 -0.7305895 -0.0549091 -1.3141983 0.0313444 -0.8152267 -0.0036536 -1.8144646 17 O -1.8144646 -0.8152267 -0.0036536 -0.7305895 -3.2186221 -0.0614210 0.0313444 -0.0549091 -1.3141983 18 O -1.8144646 0.8152267 0.0036536 0.7305895 -3.2186221 -0.0614210 -0.0313444 -0.0549091 -1.3141983 19 O -1.3141983 -0.0313444 0.0549091 0.0036536 -1.8144646 -0.8152267 0.0614210 -0.7305895 -3.2186221 20 O -1.8144646 -0.8152267 0.0036536 -0.7305895 -3.2186221 0.0614210 -0.0313444 0.0549091 -1.3141983 21 O -1.3141983 0.0313444 -0.0549091 -0.0036536 -1.8144646 -0.8152267 -0.0614210 -0.7305895 -3.2186221 22 O -1.3141983 0.0313444 0.0549091 -0.0036536 -1.8144646 0.8152267 0.0614210 0.7305895 -3.2186221 23 O -1.8144646 0.8152267 -0.0036536 0.7305895 -3.2186221 0.0614210 0.0313444 0.0549091 -1.3141983 24 O -3.2186221 0.0614210 0.7305895 0.0549091 -1.3141983 0.0313444 0.8152267 -0.0036536 -1.8144646 25 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 -0.0400162 -0.0000000 -0.0777114 -1.4848430 26 O -1.4848430 -0.0000000 -0.0777114 0.0000000 -1.4330503 0.0000000 -0.0400162 0.0000000 -2.3818805 27 O -2.3818805 -0.0400162 0.0000000 -0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 28 O -1.4848430 -0.0000000 0.0777114 0.0000000 -1.4330503 0.0000000 0.0400162 0.0000000 -2.3818805 29 O -2.3818805 0.0400162 0.0000000 0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 30 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 0.0400162 -0.0000000 0.0777114 -1.4848430 31 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 -0.0400162 -0.0000000 -0.0777114 -1.4848430 32 O -1.4848430 -0.0000000 -0.0777114 0.0000000 -1.4330503 0.0000000 -0.0400162 0.0000000 -2.3818805 33 O -2.3818805 -0.0400162 0.0000000 -0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 34 O -1.4848430 -0.0000000 0.0777114 0.0000000 -1.4330503 0.0000000 0.0400162 0.0000000 -2.3818805 35 O -2.3818805 0.0400162 0.0000000 0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 36 O -1.3141983 -0.0313444 -0.0549091 0.0036536 -1.8144646 0.8152267 -0.0614210 0.7305895 -3.2186221 37 K 1.2042916 -0.1496970 -0.3558825 -0.3558825 1.2042916 -0.1496970 -0.1496970 -0.3558825 1.2042916 38 K 1.2042916 -0.1496970 0.3558825 -0.3558825 1.2042916 0.1496970 0.1496970 0.3558825 1.2042916 39 K 1.2042916 0.1496970 0.3558825 0.3558825 1.2042916 -0.1496970 0.1496970 -0.3558825 1.2042916 40 K 1.2042916 0.1496970 -0.3558825 0.3558825 1.2042916 0.1496970 -0.1496970 0.3558825 1.2042916 41 K 1.2593243 -0.1406326 -0.2801784 -0.2801784 1.2593243 -0.1406326 -0.1406326 -0.2801784 1.2593243 42 K 1.2593243 -0.1406326 0.2801784 -0.2801784 1.2593243 0.1406326 0.1406326 0.2801784 1.2593243 43 K 1.2593243 0.1406326 0.2801784 0.2801784 1.2593243 -0.1406326 0.1406326 -0.2801784 1.2593243 44 K 1.2593243 0.1406326 -0.2801784 0.2801784 1.2593243 0.1406326 -0.1406326 0.2801784 1.2593243 45 K 1.2593243 -0.1406326 -0.2801784 -0.2801784 1.2593243 -0.1406326 -0.1406326 -0.2801784 1.2593243 46 K 1.2593243 -0.1406326 0.2801784 -0.2801784 1.2593243 0.1406326 0.1406326 0.2801784 1.2593243 47 K 1.2593243 0.1406326 0.2801784 0.2801784 1.2593243 -0.1406326 0.1406326 -0.2801784 1.2593243 48 K 1.2593243 0.1406326 -0.2801784 0.2801784 1.2593243 0.1406326 -0.1406326 0.2801784 1.2593243 49 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 -0.0728243 -0.0000000 -0.0628682 3.1578591 50 Bi 3.1578591 -0.0000000 -0.0628682 0.0000000 5.4697308 0.0000000 -0.0728243 0.0000000 5.6438139 51 Bi 5.6438139 -0.0728243 0.0000000 -0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 52 Bi 3.1578591 -0.0000000 0.0628682 0.0000000 5.4697308 0.0000000 0.0728243 0.0000000 5.6438139 53 Bi 5.6438139 0.0728243 0.0000000 0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 54 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 0.0728243 -0.0000000 0.0628682 3.1578591 55 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 -0.0728243 -0.0000000 -0.0628682 3.1578591 56 Bi 3.1578591 -0.0000000 -0.0628682 0.0000000 5.4697308 0.0000000 -0.0728243 0.0000000 5.6438139 57 Bi 5.6438139 -0.0728243 0.0000000 -0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 58 Bi 3.1578591 -0.0000000 0.0628682 0.0000000 5.4697308 0.0000000 0.0728243 0.0000000 5.6438139 59 Bi 5.6438139 0.0728243 0.0000000 0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 60 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 0.0728243 -0.0000000 0.0628682 3.1578591 ---------------------------------------------------------------------------- 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: 180/180 Permutation basis: 16110/16110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 712 Number of blocks in projector: 712 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: 444 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 268 Use standard eigh solver. Tree of FC basis block matrices: - (712, 687), data: False |-- (268, 257), data: True |-- (444, 430), data: True ----- Solver_atoms: 1 -- 60 / 60 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.347 Solver_block: 200 / 320 - Time: 0.362 Solver_block: 300 / 320 - Time: 0.362 Solver_block: 320 / 320 - Time: 0.092 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.172 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 180/180 Permutation basis: 16110/16110 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 712 Number of blocks in projector: 712 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: 444 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 268 Use standard eigh solver. Tree of FC basis block matrices: - (712, 687), data: False |-- (268, 257), data: True |-- (444, 430), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:22:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:22:28]------------------------- 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: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.098158670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.098158670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.098158670000000 Atomic positions (fractional): 1 O 0.78695108876287 0.50325008155140 0.16593077628397 15.999 2 O 0.78695108876287 0.49674991844860 0.83406922371603 15.999 3 O 0.21304891123713 0.50325008155140 0.83406922371603 15.999 4 O 0.49674991844860 0.83406922371603 0.78695108876287 15.999 5 O 0.83406922371603 0.21304891123713 0.50325008155140 15.999 6 O 0.83406922371603 0.78695108876287 0.49674991844860 15.999 7 O 0.50325008155140 0.16593077628397 0.78695108876287 15.999 8 O 0.16593077628397 0.78695108876287 0.50325008155140 15.999 9 O 0.50325008155140 0.83406922371603 0.21304891123713 15.999 10 O 0.49674991844860 0.16593077628397 0.21304891123713 15.999 11 O 0.16593077628397 0.21304891123713 0.49674991844860 15.999 12 O 0.21304891123713 0.49674991844860 0.16593077628397 15.999 13 O 0.71304891123713 0.99674991844860 0.33406922371603 15.999 14 O 0.71304891123713 0.00325008155140 0.66593077628397 15.999 15 O 0.85893724301959 0.50000000000000 0.50000000000000 15.999 16 O 0.28695108876287 0.99674991844860 0.66593077628397 15.999 17 O 0.66593077628397 0.28695108876287 0.99674991844860 15.999 18 O 0.66593077628397 0.71304891123713 0.00325008155140 15.999 19 O 0.99674991844860 0.33406922371603 0.71304891123713 15.999 20 O 0.33406922371603 0.71304891123713 0.99674991844860 15.999 21 O 0.99674991844860 0.66593077628397 0.28695108876287 15.999 22 O 0.00325008155140 0.33406922371603 0.28695108876287 15.999 23 O 0.33406922371603 0.28695108876287 0.00325008155140 15.999 24 O 0.28695108876287 0.00325008155140 0.33406922371603 15.999 25 O 0.35893724301959 0.00000000000000 0.00000000000000 15.999 26 O 0.00000000000000 0.35893724301959 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.35893724301959 15.999 28 O 0.00000000000000 0.64106275698041 0.00000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.64106275698041 15.999 30 O 0.64106275698041 0.00000000000000 0.00000000000000 15.999 31 O 0.14106275698041 0.50000000000000 0.50000000000000 15.999 32 O 0.50000000000000 0.14106275698041 0.50000000000000 15.999 33 O 0.50000000000000 0.50000000000000 0.14106275698041 15.999 34 O 0.50000000000000 0.85893724301959 0.50000000000000 15.999 35 O 0.50000000000000 0.50000000000000 0.85893724301959 15.999 36 O 0.00325008155140 0.66593077628397 0.71304891123713 15.999 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 41 K 0.15531245664275 0.15531245664275 0.15531245664275 39.098 42 K 0.84468754335725 0.84468754335725 0.15531245664275 39.098 43 K 0.15531245664275 0.84468754335725 0.84468754335725 39.098 44 K 0.84468754335725 0.15531245664275 0.84468754335725 39.098 45 K 0.34468754335725 0.34468754335725 0.34468754335725 39.098 46 K 0.65531245664275 0.65531245664275 0.34468754335725 39.098 47 K 0.34468754335725 0.65531245664275 0.65531245664275 39.098 48 K 0.65531245664275 0.34468754335725 0.65531245664275 39.098 49 Bi 0.34037074904109 0.50000000000000 0.00000000000000 208.980 50 Bi 0.00000000000000 0.34037074904109 0.50000000000000 208.980 51 Bi 0.50000000000000 0.00000000000000 0.34037074904109 208.980 52 Bi 0.00000000000000 0.65962925095891 0.50000000000000 208.980 53 Bi 0.50000000000000 0.00000000000000 0.65962925095891 208.980 54 Bi 0.65962925095891 0.50000000000000 0.00000000000000 208.980 55 Bi 0.15962925095891 0.00000000000000 0.50000000000000 208.980 56 Bi 0.50000000000000 0.15962925095891 0.00000000000000 208.980 57 Bi 0.00000000000000 0.50000000000000 0.15962925095891 208.980 58 Bi 0.50000000000000 0.84037074904109 0.00000000000000 208.980 59 Bi 0.00000000000000 0.50000000000000 0.84037074904109 208.980 60 Bi 0.84037074904109 0.00000000000000 0.50000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.098158670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.098158670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.098158670000000 Atomic positions (fractional): 1 O 0.78695108876287 0.50325008155140 0.16593077628397 15.999 > 1 2 O 0.78695108876287 0.49674991844860 0.83406922371603 15.999 > 2 3 O 0.21304891123713 0.50325008155140 0.83406922371603 15.999 > 3 4 O 0.49674991844860 0.83406922371603 0.78695108876287 15.999 > 4 5 O 0.83406922371603 0.21304891123713 0.50325008155140 15.999 > 5 6 O 0.83406922371603 0.78695108876287 0.49674991844860 15.999 > 6 7 O 0.50325008155140 0.16593077628397 0.78695108876287 15.999 > 7 8 O 0.16593077628397 0.78695108876287 0.50325008155140 15.999 > 8 9 O 0.50325008155140 0.83406922371603 0.21304891123713 15.999 > 9 10 O 0.49674991844860 0.16593077628397 0.21304891123713 15.999 > 10 11 O 0.16593077628397 0.21304891123713 0.49674991844860 15.999 > 11 12 O 0.21304891123713 0.49674991844860 0.16593077628397 15.999 > 12 13 O 0.71304891123713 0.99674991844860 0.33406922371603 15.999 > 13 14 O 0.71304891123713 0.00325008155140 0.66593077628397 15.999 > 14 15 O 0.85893724301959 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28695108876287 0.99674991844860 0.66593077628397 15.999 > 16 17 O 0.66593077628397 0.28695108876287 0.99674991844860 15.999 > 17 18 O 0.66593077628397 0.71304891123713 0.00325008155140 15.999 > 18 19 O 0.99674991844860 0.33406922371603 0.71304891123713 15.999 > 19 20 O 0.33406922371603 0.71304891123713 0.99674991844860 15.999 > 20 21 O 0.99674991844860 0.66593077628397 0.28695108876287 15.999 > 21 22 O 0.00325008155140 0.33406922371603 0.28695108876287 15.999 > 22 23 O 0.33406922371603 0.28695108876287 0.00325008155140 15.999 > 23 24 O 0.28695108876287 0.00325008155140 0.33406922371603 15.999 > 24 25 O 0.35893724301959 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.35893724301959 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.35893724301959 15.999 > 27 28 O 0.00000000000000 0.64106275698041 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.64106275698041 15.999 > 29 30 O 0.64106275698041 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.14106275698041 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.14106275698041 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.14106275698041 15.999 > 33 34 O 0.50000000000000 0.85893724301959 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.85893724301959 15.999 > 35 36 O 0.00325008155140 0.66593077628397 0.71304891123713 15.999 > 36 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 41 K 0.15531245664275 0.15531245664275 0.15531245664275 39.098 > 41 42 K 0.84468754335725 0.84468754335725 0.15531245664275 39.098 > 42 43 K 0.15531245664275 0.84468754335725 0.84468754335725 39.098 > 43 44 K 0.84468754335725 0.15531245664275 0.84468754335725 39.098 > 44 45 K 0.34468754335725 0.34468754335725 0.34468754335725 39.098 > 45 46 K 0.65531245664275 0.65531245664275 0.34468754335725 39.098 > 46 47 K 0.34468754335725 0.65531245664275 0.65531245664275 39.098 > 47 48 K 0.65531245664275 0.34468754335725 0.65531245664275 39.098 > 48 49 Bi 0.34037074904109 0.50000000000000 0.00000000000000 208.980 > 49 50 Bi 0.00000000000000 0.34037074904109 0.50000000000000 208.980 > 50 51 Bi 0.50000000000000 0.00000000000000 0.34037074904109 208.980 > 51 52 Bi 0.00000000000000 0.65962925095891 0.50000000000000 208.980 > 52 53 Bi 0.50000000000000 0.00000000000000 0.65962925095891 208.980 > 53 54 Bi 0.65962925095891 0.50000000000000 0.00000000000000 208.980 > 54 55 Bi 0.15962925095891 0.00000000000000 0.50000000000000 208.980 > 55 56 Bi 0.50000000000000 0.15962925095891 0.00000000000000 208.980 > 56 57 Bi 0.00000000000000 0.50000000000000 0.15962925095891 208.980 > 57 58 Bi 0.50000000000000 0.84037074904109 0.00000000000000 208.980 > 58 59 Bi 0.00000000000000 0.50000000000000 0.84037074904109 208.980 > 59 60 Bi 0.84037074904109 0.00000000000000 0.50000000000000 208.980 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7844791 0.0000000 0.0000000 0.0000000 4.7844791 0.0000000 0.0000000 0.0000000 4.7844791 -------------------------- Born effective charges -------------------------- 1 O -3.2186221 0.0614210 -0.7305895 0.0549091 -1.3141983 -0.0313444 -0.8152267 0.0036536 -1.8144646 2 O -3.2186221 -0.0614210 0.7305895 -0.0549091 -1.3141983 -0.0313444 0.8152267 0.0036536 -1.8144646 3 O -3.2186221 -0.0614210 -0.7305895 -0.0549091 -1.3141983 0.0313444 -0.8152267 -0.0036536 -1.8144646 4 O -1.3141983 -0.0313444 -0.0549091 0.0036536 -1.8144646 0.8152267 -0.0614210 0.7305895 -3.2186221 5 O -1.8144646 -0.8152267 -0.0036536 -0.7305895 -3.2186221 -0.0614210 0.0313444 -0.0549091 -1.3141983 6 O -1.8144646 0.8152267 0.0036536 0.7305895 -3.2186221 -0.0614210 -0.0313444 -0.0549091 -1.3141983 7 O -1.3141983 -0.0313444 0.0549091 0.0036536 -1.8144646 -0.8152267 0.0614210 -0.7305895 -3.2186221 8 O -1.8144646 -0.8152267 0.0036536 -0.7305895 -3.2186221 0.0614210 -0.0313444 0.0549091 -1.3141983 9 O -1.3141983 0.0313444 -0.0549091 -0.0036536 -1.8144646 -0.8152267 -0.0614210 -0.7305895 -3.2186221 10 O -1.3141983 0.0313444 0.0549091 -0.0036536 -1.8144646 0.8152267 0.0614210 0.7305895 -3.2186221 11 O -1.8144646 0.8152267 -0.0036536 0.7305895 -3.2186221 0.0614210 0.0313444 0.0549091 -1.3141983 12 O -3.2186221 0.0614210 0.7305895 0.0549091 -1.3141983 0.0313444 0.8152267 -0.0036536 -1.8144646 13 O -3.2186221 0.0614210 -0.7305895 0.0549091 -1.3141983 -0.0313444 -0.8152267 0.0036536 -1.8144646 14 O -3.2186221 -0.0614210 0.7305895 -0.0549091 -1.3141983 -0.0313444 0.8152267 0.0036536 -1.8144646 15 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 0.0400162 -0.0000000 0.0777114 -1.4848430 16 O -3.2186221 -0.0614210 -0.7305895 -0.0549091 -1.3141983 0.0313444 -0.8152267 -0.0036536 -1.8144646 17 O -1.8144646 -0.8152267 -0.0036536 -0.7305895 -3.2186221 -0.0614210 0.0313444 -0.0549091 -1.3141983 18 O -1.8144646 0.8152267 0.0036536 0.7305895 -3.2186221 -0.0614210 -0.0313444 -0.0549091 -1.3141983 19 O -1.3141983 -0.0313444 0.0549091 0.0036536 -1.8144646 -0.8152267 0.0614210 -0.7305895 -3.2186221 20 O -1.8144646 -0.8152267 0.0036536 -0.7305895 -3.2186221 0.0614210 -0.0313444 0.0549091 -1.3141983 21 O -1.3141983 0.0313444 -0.0549091 -0.0036536 -1.8144646 -0.8152267 -0.0614210 -0.7305895 -3.2186221 22 O -1.3141983 0.0313444 0.0549091 -0.0036536 -1.8144646 0.8152267 0.0614210 0.7305895 -3.2186221 23 O -1.8144646 0.8152267 -0.0036536 0.7305895 -3.2186221 0.0614210 0.0313444 0.0549091 -1.3141983 24 O -3.2186221 0.0614210 0.7305895 0.0549091 -1.3141983 0.0313444 0.8152267 -0.0036536 -1.8144646 25 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 -0.0400162 -0.0000000 -0.0777114 -1.4848430 26 O -1.4848430 -0.0000000 -0.0777114 0.0000000 -1.4330503 0.0000000 -0.0400162 0.0000000 -2.3818805 27 O -2.3818805 -0.0400162 0.0000000 -0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 28 O -1.4848430 -0.0000000 0.0777114 0.0000000 -1.4330503 0.0000000 0.0400162 0.0000000 -2.3818805 29 O -2.3818805 0.0400162 0.0000000 0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 30 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 0.0400162 -0.0000000 0.0777114 -1.4848430 31 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 -0.0400162 -0.0000000 -0.0777114 -1.4848430 32 O -1.4848430 -0.0000000 -0.0777114 0.0000000 -1.4330503 0.0000000 -0.0400162 0.0000000 -2.3818805 33 O -2.3818805 -0.0400162 0.0000000 -0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 34 O -1.4848430 -0.0000000 0.0777114 0.0000000 -1.4330503 0.0000000 0.0400162 0.0000000 -2.3818805 35 O -2.3818805 0.0400162 0.0000000 0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 36 O -1.3141983 -0.0313444 -0.0549091 0.0036536 -1.8144646 0.8152267 -0.0614210 0.7305895 -3.2186221 37 K 1.2042916 -0.1496970 -0.3558825 -0.3558825 1.2042916 -0.1496970 -0.1496970 -0.3558825 1.2042916 38 K 1.2042916 -0.1496970 0.3558825 -0.3558825 1.2042916 0.1496970 0.1496970 0.3558825 1.2042916 39 K 1.2042916 0.1496970 0.3558825 0.3558825 1.2042916 -0.1496970 0.1496970 -0.3558825 1.2042916 40 K 1.2042916 0.1496970 -0.3558825 0.3558825 1.2042916 0.1496970 -0.1496970 0.3558825 1.2042916 41 K 1.2593243 -0.1406326 -0.2801784 -0.2801784 1.2593243 -0.1406326 -0.1406326 -0.2801784 1.2593243 42 K 1.2593243 -0.1406326 0.2801784 -0.2801784 1.2593243 0.1406326 0.1406326 0.2801784 1.2593243 43 K 1.2593243 0.1406326 0.2801784 0.2801784 1.2593243 -0.1406326 0.1406326 -0.2801784 1.2593243 44 K 1.2593243 0.1406326 -0.2801784 0.2801784 1.2593243 0.1406326 -0.1406326 0.2801784 1.2593243 45 K 1.2593243 -0.1406326 -0.2801784 -0.2801784 1.2593243 -0.1406326 -0.1406326 -0.2801784 1.2593243 46 K 1.2593243 -0.1406326 0.2801784 -0.2801784 1.2593243 0.1406326 0.1406326 0.2801784 1.2593243 47 K 1.2593243 0.1406326 0.2801784 0.2801784 1.2593243 -0.1406326 0.1406326 -0.2801784 1.2593243 48 K 1.2593243 0.1406326 -0.2801784 0.2801784 1.2593243 0.1406326 -0.1406326 0.2801784 1.2593243 49 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 -0.0728243 -0.0000000 -0.0628682 3.1578591 50 Bi 3.1578591 -0.0000000 -0.0628682 0.0000000 5.4697308 0.0000000 -0.0728243 0.0000000 5.6438139 51 Bi 5.6438139 -0.0728243 0.0000000 -0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 52 Bi 3.1578591 -0.0000000 0.0628682 0.0000000 5.4697308 0.0000000 0.0728243 0.0000000 5.6438139 53 Bi 5.6438139 0.0728243 0.0000000 0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 54 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 0.0728243 -0.0000000 0.0628682 3.1578591 55 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 -0.0728243 -0.0000000 -0.0628682 3.1578591 56 Bi 3.1578591 -0.0000000 -0.0628682 0.0000000 5.4697308 0.0000000 -0.0728243 0.0000000 5.6438139 57 Bi 5.6438139 -0.0728243 0.0000000 -0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 58 Bi 3.1578591 -0.0000000 0.0628682 0.0000000 5.4697308 0.0000000 0.0728243 0.0000000 5.6438139 59 Bi 5.6438139 0.0728243 0.0000000 0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 60 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 0.0728243 -0.0000000 0.0628682 3.1578591 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 15, 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[ 37, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) 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 08:22:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:22:39]------------------------- 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: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.098158670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.098158670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.098158670000000 Atomic positions (fractional): 1 O 0.78695108876287 0.50325008155140 0.16593077628397 15.999 2 O 0.78695108876287 0.49674991844860 0.83406922371603 15.999 3 O 0.21304891123713 0.50325008155140 0.83406922371603 15.999 4 O 0.49674991844860 0.83406922371603 0.78695108876287 15.999 5 O 0.83406922371603 0.21304891123713 0.50325008155140 15.999 6 O 0.83406922371603 0.78695108876287 0.49674991844860 15.999 7 O 0.50325008155140 0.16593077628397 0.78695108876287 15.999 8 O 0.16593077628397 0.78695108876287 0.50325008155140 15.999 9 O 0.50325008155140 0.83406922371603 0.21304891123713 15.999 10 O 0.49674991844860 0.16593077628397 0.21304891123713 15.999 11 O 0.16593077628397 0.21304891123713 0.49674991844860 15.999 12 O 0.21304891123713 0.49674991844860 0.16593077628397 15.999 13 O 0.71304891123713 0.99674991844860 0.33406922371603 15.999 14 O 0.71304891123713 0.00325008155140 0.66593077628397 15.999 15 O 0.85893724301959 0.50000000000000 0.50000000000000 15.999 16 O 0.28695108876287 0.99674991844860 0.66593077628397 15.999 17 O 0.66593077628397 0.28695108876287 0.99674991844860 15.999 18 O 0.66593077628397 0.71304891123713 0.00325008155140 15.999 19 O 0.99674991844860 0.33406922371603 0.71304891123713 15.999 20 O 0.33406922371603 0.71304891123713 0.99674991844860 15.999 21 O 0.99674991844860 0.66593077628397 0.28695108876287 15.999 22 O 0.00325008155140 0.33406922371603 0.28695108876287 15.999 23 O 0.33406922371603 0.28695108876287 0.00325008155140 15.999 24 O 0.28695108876287 0.00325008155140 0.33406922371603 15.999 25 O 0.35893724301959 0.00000000000000 0.00000000000000 15.999 26 O 0.00000000000000 0.35893724301959 0.00000000000000 15.999 27 O 0.00000000000000 0.00000000000000 0.35893724301959 15.999 28 O 0.00000000000000 0.64106275698041 0.00000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.64106275698041 15.999 30 O 0.64106275698041 0.00000000000000 0.00000000000000 15.999 31 O 0.14106275698041 0.50000000000000 0.50000000000000 15.999 32 O 0.50000000000000 0.14106275698041 0.50000000000000 15.999 33 O 0.50000000000000 0.50000000000000 0.14106275698041 15.999 34 O 0.50000000000000 0.85893724301959 0.50000000000000 15.999 35 O 0.50000000000000 0.50000000000000 0.85893724301959 15.999 36 O 0.00325008155140 0.66593077628397 0.71304891123713 15.999 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 41 K 0.15531245664275 0.15531245664275 0.15531245664275 39.098 42 K 0.84468754335725 0.84468754335725 0.15531245664275 39.098 43 K 0.15531245664275 0.84468754335725 0.84468754335725 39.098 44 K 0.84468754335725 0.15531245664275 0.84468754335725 39.098 45 K 0.34468754335725 0.34468754335725 0.34468754335725 39.098 46 K 0.65531245664275 0.65531245664275 0.34468754335725 39.098 47 K 0.34468754335725 0.65531245664275 0.65531245664275 39.098 48 K 0.65531245664275 0.34468754335725 0.65531245664275 39.098 49 Bi 0.34037074904109 0.50000000000000 0.00000000000000 208.980 50 Bi 0.00000000000000 0.34037074904109 0.50000000000000 208.980 51 Bi 0.50000000000000 0.00000000000000 0.34037074904109 208.980 52 Bi 0.00000000000000 0.65962925095891 0.50000000000000 208.980 53 Bi 0.50000000000000 0.00000000000000 0.65962925095891 208.980 54 Bi 0.65962925095891 0.50000000000000 0.00000000000000 208.980 55 Bi 0.15962925095891 0.00000000000000 0.50000000000000 208.980 56 Bi 0.50000000000000 0.15962925095891 0.00000000000000 208.980 57 Bi 0.00000000000000 0.50000000000000 0.15962925095891 208.980 58 Bi 0.50000000000000 0.84037074904109 0.00000000000000 208.980 59 Bi 0.00000000000000 0.50000000000000 0.84037074904109 208.980 60 Bi 0.84037074904109 0.00000000000000 0.50000000000000 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.098158670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.098158670000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.098158670000000 Atomic positions (fractional): 1 O 0.78695108876287 0.50325008155140 0.16593077628397 15.999 > 1 2 O 0.78695108876287 0.49674991844860 0.83406922371603 15.999 > 2 3 O 0.21304891123713 0.50325008155140 0.83406922371603 15.999 > 3 4 O 0.49674991844860 0.83406922371603 0.78695108876287 15.999 > 4 5 O 0.83406922371603 0.21304891123713 0.50325008155140 15.999 > 5 6 O 0.83406922371603 0.78695108876287 0.49674991844860 15.999 > 6 7 O 0.50325008155140 0.16593077628397 0.78695108876287 15.999 > 7 8 O 0.16593077628397 0.78695108876287 0.50325008155140 15.999 > 8 9 O 0.50325008155140 0.83406922371603 0.21304891123713 15.999 > 9 10 O 0.49674991844860 0.16593077628397 0.21304891123713 15.999 > 10 11 O 0.16593077628397 0.21304891123713 0.49674991844860 15.999 > 11 12 O 0.21304891123713 0.49674991844860 0.16593077628397 15.999 > 12 13 O 0.71304891123713 0.99674991844860 0.33406922371603 15.999 > 13 14 O 0.71304891123713 0.00325008155140 0.66593077628397 15.999 > 14 15 O 0.85893724301959 0.50000000000000 0.50000000000000 15.999 > 15 16 O 0.28695108876287 0.99674991844860 0.66593077628397 15.999 > 16 17 O 0.66593077628397 0.28695108876287 0.99674991844860 15.999 > 17 18 O 0.66593077628397 0.71304891123713 0.00325008155140 15.999 > 18 19 O 0.99674991844860 0.33406922371603 0.71304891123713 15.999 > 19 20 O 0.33406922371603 0.71304891123713 0.99674991844860 15.999 > 20 21 O 0.99674991844860 0.66593077628397 0.28695108876287 15.999 > 21 22 O 0.00325008155140 0.33406922371603 0.28695108876287 15.999 > 22 23 O 0.33406922371603 0.28695108876287 0.00325008155140 15.999 > 23 24 O 0.28695108876287 0.00325008155140 0.33406922371603 15.999 > 24 25 O 0.35893724301959 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.00000000000000 0.35893724301959 0.00000000000000 15.999 > 26 27 O 0.00000000000000 0.00000000000000 0.35893724301959 15.999 > 27 28 O 0.00000000000000 0.64106275698041 0.00000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.64106275698041 15.999 > 29 30 O 0.64106275698041 0.00000000000000 0.00000000000000 15.999 > 30 31 O 0.14106275698041 0.50000000000000 0.50000000000000 15.999 > 31 32 O 0.50000000000000 0.14106275698041 0.50000000000000 15.999 > 32 33 O 0.50000000000000 0.50000000000000 0.14106275698041 15.999 > 33 34 O 0.50000000000000 0.85893724301959 0.50000000000000 15.999 > 34 35 O 0.50000000000000 0.50000000000000 0.85893724301959 15.999 > 35 36 O 0.00325008155140 0.66593077628397 0.71304891123713 15.999 > 36 37 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 37 38 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 38 39 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 39 40 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 40 41 K 0.15531245664275 0.15531245664275 0.15531245664275 39.098 > 41 42 K 0.84468754335725 0.84468754335725 0.15531245664275 39.098 > 42 43 K 0.15531245664275 0.84468754335725 0.84468754335725 39.098 > 43 44 K 0.84468754335725 0.15531245664275 0.84468754335725 39.098 > 44 45 K 0.34468754335725 0.34468754335725 0.34468754335725 39.098 > 45 46 K 0.65531245664275 0.65531245664275 0.34468754335725 39.098 > 46 47 K 0.34468754335725 0.65531245664275 0.65531245664275 39.098 > 47 48 K 0.65531245664275 0.34468754335725 0.65531245664275 39.098 > 48 49 Bi 0.34037074904109 0.50000000000000 0.00000000000000 208.980 > 49 50 Bi 0.00000000000000 0.34037074904109 0.50000000000000 208.980 > 50 51 Bi 0.50000000000000 0.00000000000000 0.34037074904109 208.980 > 51 52 Bi 0.00000000000000 0.65962925095891 0.50000000000000 208.980 > 52 53 Bi 0.50000000000000 0.00000000000000 0.65962925095891 208.980 > 53 54 Bi 0.65962925095891 0.50000000000000 0.00000000000000 208.980 > 54 55 Bi 0.15962925095891 0.00000000000000 0.50000000000000 208.980 > 55 56 Bi 0.50000000000000 0.15962925095891 0.00000000000000 208.980 > 56 57 Bi 0.00000000000000 0.50000000000000 0.15962925095891 208.980 > 57 58 Bi 0.50000000000000 0.84037074904109 0.00000000000000 208.980 > 58 59 Bi 0.00000000000000 0.50000000000000 0.84037074904109 208.980 > 59 60 Bi 0.84037074904109 0.00000000000000 0.50000000000000 208.980 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7844791 0.0000000 0.0000000 0.0000000 4.7844791 0.0000000 0.0000000 0.0000000 4.7844791 -------------------------- Born effective charges -------------------------- 1 O -3.2186221 0.0614210 -0.7305895 0.0549091 -1.3141983 -0.0313444 -0.8152267 0.0036536 -1.8144646 2 O -3.2186221 -0.0614210 0.7305895 -0.0549091 -1.3141983 -0.0313444 0.8152267 0.0036536 -1.8144646 3 O -3.2186221 -0.0614210 -0.7305895 -0.0549091 -1.3141983 0.0313444 -0.8152267 -0.0036536 -1.8144646 4 O -1.3141983 -0.0313444 -0.0549091 0.0036536 -1.8144646 0.8152267 -0.0614210 0.7305895 -3.2186221 5 O -1.8144646 -0.8152267 -0.0036536 -0.7305895 -3.2186221 -0.0614210 0.0313444 -0.0549091 -1.3141983 6 O -1.8144646 0.8152267 0.0036536 0.7305895 -3.2186221 -0.0614210 -0.0313444 -0.0549091 -1.3141983 7 O -1.3141983 -0.0313444 0.0549091 0.0036536 -1.8144646 -0.8152267 0.0614210 -0.7305895 -3.2186221 8 O -1.8144646 -0.8152267 0.0036536 -0.7305895 -3.2186221 0.0614210 -0.0313444 0.0549091 -1.3141983 9 O -1.3141983 0.0313444 -0.0549091 -0.0036536 -1.8144646 -0.8152267 -0.0614210 -0.7305895 -3.2186221 10 O -1.3141983 0.0313444 0.0549091 -0.0036536 -1.8144646 0.8152267 0.0614210 0.7305895 -3.2186221 11 O -1.8144646 0.8152267 -0.0036536 0.7305895 -3.2186221 0.0614210 0.0313444 0.0549091 -1.3141983 12 O -3.2186221 0.0614210 0.7305895 0.0549091 -1.3141983 0.0313444 0.8152267 -0.0036536 -1.8144646 13 O -3.2186221 0.0614210 -0.7305895 0.0549091 -1.3141983 -0.0313444 -0.8152267 0.0036536 -1.8144646 14 O -3.2186221 -0.0614210 0.7305895 -0.0549091 -1.3141983 -0.0313444 0.8152267 0.0036536 -1.8144646 15 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 0.0400162 -0.0000000 0.0777114 -1.4848430 16 O -3.2186221 -0.0614210 -0.7305895 -0.0549091 -1.3141983 0.0313444 -0.8152267 -0.0036536 -1.8144646 17 O -1.8144646 -0.8152267 -0.0036536 -0.7305895 -3.2186221 -0.0614210 0.0313444 -0.0549091 -1.3141983 18 O -1.8144646 0.8152267 0.0036536 0.7305895 -3.2186221 -0.0614210 -0.0313444 -0.0549091 -1.3141983 19 O -1.3141983 -0.0313444 0.0549091 0.0036536 -1.8144646 -0.8152267 0.0614210 -0.7305895 -3.2186221 20 O -1.8144646 -0.8152267 0.0036536 -0.7305895 -3.2186221 0.0614210 -0.0313444 0.0549091 -1.3141983 21 O -1.3141983 0.0313444 -0.0549091 -0.0036536 -1.8144646 -0.8152267 -0.0614210 -0.7305895 -3.2186221 22 O -1.3141983 0.0313444 0.0549091 -0.0036536 -1.8144646 0.8152267 0.0614210 0.7305895 -3.2186221 23 O -1.8144646 0.8152267 -0.0036536 0.7305895 -3.2186221 0.0614210 0.0313444 0.0549091 -1.3141983 24 O -3.2186221 0.0614210 0.7305895 0.0549091 -1.3141983 0.0313444 0.8152267 -0.0036536 -1.8144646 25 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 -0.0400162 -0.0000000 -0.0777114 -1.4848430 26 O -1.4848430 -0.0000000 -0.0777114 0.0000000 -1.4330503 0.0000000 -0.0400162 0.0000000 -2.3818805 27 O -2.3818805 -0.0400162 0.0000000 -0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 28 O -1.4848430 -0.0000000 0.0777114 0.0000000 -1.4330503 0.0000000 0.0400162 0.0000000 -2.3818805 29 O -2.3818805 0.0400162 0.0000000 0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 30 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 0.0400162 -0.0000000 0.0777114 -1.4848430 31 O -1.4330503 -0.0000000 0.0000000 0.0000000 -2.3818805 -0.0400162 -0.0000000 -0.0777114 -1.4848430 32 O -1.4848430 -0.0000000 -0.0777114 0.0000000 -1.4330503 0.0000000 -0.0400162 0.0000000 -2.3818805 33 O -2.3818805 -0.0400162 0.0000000 -0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 34 O -1.4848430 -0.0000000 0.0777114 0.0000000 -1.4330503 0.0000000 0.0400162 0.0000000 -2.3818805 35 O -2.3818805 0.0400162 0.0000000 0.0777114 -1.4848430 0.0000000 -0.0000000 0.0000000 -1.4330503 36 O -1.3141983 -0.0313444 -0.0549091 0.0036536 -1.8144646 0.8152267 -0.0614210 0.7305895 -3.2186221 37 K 1.2042916 -0.1496970 -0.3558825 -0.3558825 1.2042916 -0.1496970 -0.1496970 -0.3558825 1.2042916 38 K 1.2042916 -0.1496970 0.3558825 -0.3558825 1.2042916 0.1496970 0.1496970 0.3558825 1.2042916 39 K 1.2042916 0.1496970 0.3558825 0.3558825 1.2042916 -0.1496970 0.1496970 -0.3558825 1.2042916 40 K 1.2042916 0.1496970 -0.3558825 0.3558825 1.2042916 0.1496970 -0.1496970 0.3558825 1.2042916 41 K 1.2593243 -0.1406326 -0.2801784 -0.2801784 1.2593243 -0.1406326 -0.1406326 -0.2801784 1.2593243 42 K 1.2593243 -0.1406326 0.2801784 -0.2801784 1.2593243 0.1406326 0.1406326 0.2801784 1.2593243 43 K 1.2593243 0.1406326 0.2801784 0.2801784 1.2593243 -0.1406326 0.1406326 -0.2801784 1.2593243 44 K 1.2593243 0.1406326 -0.2801784 0.2801784 1.2593243 0.1406326 -0.1406326 0.2801784 1.2593243 45 K 1.2593243 -0.1406326 -0.2801784 -0.2801784 1.2593243 -0.1406326 -0.1406326 -0.2801784 1.2593243 46 K 1.2593243 -0.1406326 0.2801784 -0.2801784 1.2593243 0.1406326 0.1406326 0.2801784 1.2593243 47 K 1.2593243 0.1406326 0.2801784 0.2801784 1.2593243 -0.1406326 0.1406326 -0.2801784 1.2593243 48 K 1.2593243 0.1406326 -0.2801784 0.2801784 1.2593243 0.1406326 -0.1406326 0.2801784 1.2593243 49 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 -0.0728243 -0.0000000 -0.0628682 3.1578591 50 Bi 3.1578591 -0.0000000 -0.0628682 0.0000000 5.4697308 0.0000000 -0.0728243 0.0000000 5.6438139 51 Bi 5.6438139 -0.0728243 0.0000000 -0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 52 Bi 3.1578591 -0.0000000 0.0628682 0.0000000 5.4697308 0.0000000 0.0728243 0.0000000 5.6438139 53 Bi 5.6438139 0.0728243 0.0000000 0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 54 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 0.0728243 -0.0000000 0.0628682 3.1578591 55 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 -0.0728243 -0.0000000 -0.0628682 3.1578591 56 Bi 3.1578591 -0.0000000 -0.0628682 0.0000000 5.4697308 0.0000000 -0.0728243 0.0000000 5.6438139 57 Bi 5.6438139 -0.0728243 0.0000000 -0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 58 Bi 3.1578591 -0.0000000 0.0628682 0.0000000 5.4697308 0.0000000 0.0728243 0.0000000 5.6438139 59 Bi 5.6438139 0.0728243 0.0000000 0.0628682 3.1578591 0.0000000 -0.0000000 0.0000000 5.4697308 60 Bi 5.4697308 -0.0000000 0.0000000 0.0000000 5.6438139 0.0728243 -0.0000000 0.0628682 3.1578591 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 0.000) 0.000 2.298 ( 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 2.379 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.725 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 6.572 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 7.660 ( 0.000 0.000 0.000) 0.000 7.660 ( 0.000 0.000 0.000) 0.000 7.660 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 9.156 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 11.076 ( 0.000 0.000 0.000) 0.000 11.076 ( 0.000 0.000 0.000) 0.000 11.076 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.459 ( 0.000 0.000 0.000) 0.000 11.650 ( 0.000 0.000 0.000) 0.000 11.650 ( 0.000 0.000 0.000) 0.000 11.663 ( 0.000 0.000 0.000) 0.000 11.663 ( 0.000 0.000 0.000) 0.000 11.663 ( 0.000 0.000 0.000) 0.000 11.693 ( 0.000 0.000 0.000) 0.000 11.693 ( 0.000 0.000 0.000) 0.000 11.693 ( 0.000 0.000 0.000) 0.000 12.263 ( 0.000 0.000 0.000) 0.000 12.263 ( 0.000 0.000 0.000) 0.000 12.888 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.212 ( 0.000 0.000 0.000) 0.000 13.346 ( 0.000 0.000 0.000) 0.000 13.346 ( 0.000 0.000 0.000) 0.000 13.346 ( 0.000 0.000 0.000) 0.000 13.392 ( 0.000 0.000 0.000) 0.000 13.392 ( 0.000 0.000 0.000) 0.000 13.392 ( 0.000 0.000 0.000) 0.000 13.412 ( 0.000 0.000 0.000) 0.000 13.412 ( 0.000 0.000 0.000) 0.000 13.412 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 13.889 ( 0.000 0.000 0.000) 0.000 14.253 ( 0.000 0.000 0.000) 0.000 14.253 ( 0.000 0.000 0.000) 0.000 14.253 ( 0.000 0.000 0.000) 0.000 14.850 ( 0.000 0.000 0.000) 0.000 14.850 ( 0.000 0.000 0.000) 0.000 14.869 ( 0.000 0.000 0.000) 0.000 14.869 ( 0.000 0.000 0.000) 0.000 15.066 ( 0.000 0.000 0.000) 0.000 15.311 ( 0.000 0.000 0.000) 0.000 15.535 ( 0.000 0.000 0.000) 0.000 15.535 ( 0.000 0.000 0.000) 0.000 15.535 ( 0.000 0.000 0.000) 0.000 15.702 ( 0.000 0.000 0.000) 0.000 15.702 ( 0.000 0.000 0.000) 0.000 15.702 ( 0.000 0.000 0.000) 0.000 16.268 ( 0.000 0.000 0.000) 0.000 16.268 ( 0.000 0.000 0.000) 0.000 16.268 ( 0.000 0.000 0.000) 0.000 16.291 ( 0.000 0.000 0.000) 0.000 16.291 ( 0.000 0.000 0.000) 0.000 16.291 ( 0.000 0.000 0.000) 0.000 17.839 ( 0.000 0.000 0.000) 0.000 17.839 ( 0.000 0.000 0.000) 0.000 18.123 ( 0.000 0.000 0.000) 0.000 18.123 ( 0.000 0.000 0.000) 0.000 18.123 ( 0.000 0.000 0.000) 0.000 18.171 ( 0.000 0.000 0.000) 0.000 18.171 ( 0.000 0.000 0.000) 0.000 18.171 ( 0.000 0.000 0.000) 0.000 18.543 ( 0.000 0.000 0.000) 0.000 18.543 ( 0.000 0.000 0.000) 0.000 18.801 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 18.566 0.000 0.000) 18.566 0.378 ( 17.800 0.000 0.000) 17.800 0.832 ( 39.876 0.000 0.000) 39.876 1.161 ( -12.816 0.000 0.000) 12.816 1.317 ( -8.626 0.000 0.000) 8.626 1.390 ( -0.176 0.000 0.000) 0.176 1.423 ( -2.120 0.000 0.000) 2.120 1.456 ( -4.014 0.000 0.000) 4.014 1.555 ( 3.775 0.000 0.000) 3.775 1.604 ( 16.428 0.000 0.000) 16.428 1.704 ( -3.540 0.000 0.000) 3.540 1.722 ( -1.628 0.000 0.000) 1.628 1.867 ( 7.964 0.000 0.000) 7.964 2.097 ( -9.503 0.000 0.000) 9.503 2.106 ( -8.437 0.000 0.000) 8.437 2.200 ( -2.500 0.000 0.000) 2.500 2.249 ( -4.194 0.000 0.000) 4.194 2.282 ( 2.171 0.000 0.000) 2.171 2.294 ( -3.151 0.000 0.000) 3.151 2.418 ( 2.616 0.000 0.000) 2.616 2.427 ( -4.510 0.000 0.000) 4.510 2.431 ( 2.586 0.000 0.000) 2.586 2.491 ( -5.276 0.000 0.000) 5.276 2.523 ( 0.969 0.000 0.000) 0.969 2.541 ( 1.847 0.000 0.000) 1.847 2.555 ( 8.034 0.000 0.000) 8.034 2.701 ( 1.867 0.000 0.000) 1.867 2.713 ( -1.548 0.000 0.000) 1.548 2.790 ( 4.996 0.000 0.000) 4.996 2.808 ( 1.333 0.000 0.000) 1.333 2.825 ( 2.703 0.000 0.000) 2.703 2.876 ( 3.939 0.000 0.000) 3.939 3.014 ( -7.086 0.000 0.000) 7.086 3.046 ( -3.336 0.000 0.000) 3.336 3.102 ( -2.052 0.000 0.000) 2.052 3.118 ( 2.227 0.000 0.000) 2.227 3.125 ( -0.364 0.000 0.000) 0.364 3.178 ( 2.086 0.000 0.000) 2.086 3.188 ( -1.735 0.000 0.000) 1.735 3.223 ( 3.425 0.000 0.000) 3.425 3.352 ( -10.869 0.000 0.000) 10.869 3.434 ( -2.517 0.000 0.000) 2.517 3.450 ( -1.768 0.000 0.000) 1.768 3.533 ( -7.543 0.000 0.000) 7.543 3.652 ( 1.848 0.000 0.000) 1.848 3.677 ( -2.004 0.000 0.000) 2.004 3.694 ( -1.818 0.000 0.000) 1.818 3.734 ( -1.557 0.000 0.000) 1.557 3.772 ( 3.463 0.000 0.000) 3.463 3.876 ( 7.691 0.000 0.000) 7.691 3.877 ( 8.035 0.000 0.000) 8.035 4.008 ( 0.636 0.000 0.000) 0.636 4.193 ( -4.228 0.000 0.000) 4.228 4.208 ( -4.914 0.000 0.000) 4.914 4.292 ( 2.766 0.000 0.000) 2.766 4.351 ( -3.562 0.000 0.000) 3.562 4.415 ( 1.228 0.000 0.000) 1.228 4.475 ( 2.110 0.000 0.000) 2.110 4.484 ( 0.881 0.000 0.000) 0.881 4.547 ( -6.019 0.000 0.000) 6.019 4.565 ( 5.813 0.000 0.000) 5.813 4.626 ( -2.679 0.000 0.000) 2.679 4.778 ( 9.879 0.000 0.000) 9.879 4.788 ( 4.524 0.000 0.000) 4.524 4.873 ( -2.801 0.000 0.000) 2.801 4.891 ( -1.181 0.000 0.000) 1.181 4.961 ( 4.569 0.000 0.000) 4.569 5.228 ( -0.693 0.000 0.000) 0.693 5.268 ( 3.501 0.000 0.000) 3.501 5.285 ( 4.867 0.000 0.000) 4.867 5.376 ( -5.279 0.000 0.000) 5.279 5.470 ( 3.239 0.000 0.000) 3.239 5.640 ( 4.505 0.000 0.000) 4.505 5.681 ( -4.942 0.000 0.000) 4.942 5.689 ( -3.435 0.000 0.000) 3.435 5.701 ( -2.412 0.000 0.000) 2.412 5.828 ( -10.906 0.000 0.000) 10.906 5.964 ( 0.780 0.000 0.000) 0.780 6.170 ( -7.230 0.000 0.000) 7.230 6.349 ( -15.579 0.000 0.000) 15.579 6.586 ( 1.614 0.000 0.000) 1.614 6.732 ( -1.692 0.000 0.000) 1.692 6.735 ( -1.610 0.000 0.000) 1.610 6.743 ( -1.253 0.000 0.000) 1.253 6.832 ( 0.099 0.000 0.000) 0.099 6.840 ( 0.319 0.000 0.000) 0.319 7.016 ( 10.258 0.000 0.000) 10.258 7.052 ( 2.021 0.000 0.000) 2.021 7.099 ( 5.896 0.000 0.000) 5.896 7.109 ( 5.459 0.000 0.000) 5.459 7.214 ( -1.339 0.000 0.000) 1.339 7.263 ( 3.441 0.000 0.000) 3.441 7.322 ( 8.518 0.000 0.000) 8.518 7.590 ( -6.556 0.000 0.000) 6.556 7.662 ( -0.353 0.000 0.000) 0.353 7.858 ( -12.114 0.000 0.000) 12.114 7.957 ( -6.207 0.000 0.000) 6.207 8.006 ( -6.537 0.000 0.000) 6.537 8.157 ( -1.085 0.000 0.000) 1.085 8.286 ( 5.744 0.000 0.000) 5.744 8.328 ( -1.954 0.000 0.000) 1.954 8.431 ( 4.288 0.000 0.000) 4.288 8.511 ( 8.750 0.000 0.000) 8.750 8.569 ( -0.094 0.000 0.000) 0.094 8.613 ( 3.534 0.000 0.000) 3.534 8.694 ( 9.419 0.000 0.000) 9.419 8.750 ( -4.272 0.000 0.000) 4.272 9.126 ( -3.066 0.000 0.000) 3.066 10.949 ( -2.252 0.000 0.000) 2.252 10.958 ( -1.797 0.000 0.000) 1.797 10.987 ( -0.363 0.000 0.000) 0.363 10.990 ( 0.159 0.000 0.000) 0.159 10.996 ( -1.019 0.000 0.000) 1.019 11.007 ( -0.225 0.000 0.000) 0.225 11.100 ( 2.036 0.000 0.000) 2.036 11.192 ( 6.189 0.000 0.000) 6.189 11.199 ( 0.281 0.000 0.000) 0.281 11.231 ( 0.077 0.000 0.000) 0.077 11.231 ( 0.439 0.000 0.000) 0.439 11.309 ( 5.698 0.000 0.000) 5.698 11.466 ( 0.720 0.000 0.000) 0.720 11.571 ( -3.681 0.000 0.000) 3.681 11.658 ( 0.857 0.000 0.000) 0.857 11.667 ( 0.323 0.000 0.000) 0.323 11.669 ( 0.529 0.000 0.000) 0.529 11.695 ( 0.214 0.000 0.000) 0.214 11.698 ( 0.471 0.000 0.000) 0.471 11.779 ( -2.587 0.000 0.000) 2.587 11.817 ( 7.988 0.000 0.000) 7.988 12.229 ( -3.428 0.000 0.000) 3.428 12.326 ( 5.823 0.000 0.000) 5.823 12.808 ( -7.055 0.000 0.000) 7.055 13.174 ( -3.161 0.000 0.000) 3.161 13.175 ( -2.818 0.000 0.000) 2.818 13.226 ( -6.307 0.000 0.000) 6.307 13.239 ( -5.823 0.000 0.000) 5.823 13.251 ( 1.338 0.000 0.000) 1.338 13.364 ( -0.256 0.000 0.000) 0.256 13.421 ( 2.778 0.000 0.000) 2.778 13.438 ( 3.700 0.000 0.000) 3.700 13.452 ( 3.440 0.000 0.000) 3.440 13.518 ( 6.068 0.000 0.000) 6.068 13.532 ( 6.310 0.000 0.000) 6.310 13.653 ( -1.409 0.000 0.000) 1.409 13.857 ( 1.139 0.000 0.000) 1.139 13.859 ( 1.227 0.000 0.000) 1.227 13.973 ( 8.034 0.000 0.000) 8.034 14.210 ( -4.117 0.000 0.000) 4.117 14.213 ( -3.888 0.000 0.000) 3.888 14.258 ( 0.468 0.000 0.000) 0.468 14.568 ( -1.694 0.000 0.000) 1.694 14.835 ( -3.975 0.000 0.000) 3.975 14.850 ( 0.044 0.000 0.000) 0.044 14.866 ( -0.305 0.000 0.000) 0.305 14.870 ( 1.849 0.000 0.000) 1.849 15.033 ( -3.080 0.000 0.000) 3.080 15.313 ( 0.229 0.000 0.000) 0.229 15.466 ( -5.742 0.000 0.000) 5.742 15.549 ( 1.357 0.000 0.000) 1.357 15.563 ( 2.741 0.000 0.000) 2.741 15.693 ( -0.736 0.000 0.000) 0.736 15.715 ( 1.316 0.000 0.000) 1.316 16.187 ( -6.903 0.000 0.000) 6.903 16.189 ( -7.305 0.000 0.000) 7.305 16.271 ( 0.261 0.000 0.000) 0.261 16.289 ( -0.196 0.000 0.000) 0.196 16.290 ( 0.036 0.000 0.000) 0.036 16.295 ( 0.011 0.000 0.000) 0.011 17.335 ( 2.092 0.000 0.000) 2.092 17.714 ( -9.413 0.000 0.000) 9.413 17.882 ( 3.942 0.000 0.000) 3.942 18.125 ( 0.282 0.000 0.000) 0.282 18.161 ( 2.410 0.000 0.000) 2.410 18.166 ( 0.414 0.000 0.000) 0.414 18.175 ( -4.502 0.000 0.000) 4.502 18.203 ( 2.631 0.000 0.000) 2.631 18.284 ( 8.105 0.000 0.000) 8.105 18.536 ( -0.820 0.000 0.000) 0.820 18.593 ( 4.016 0.000 0.000) 4.016 18.783 ( -1.782 0.000 0.000) 1.782 ======================= Grid point 2 (3/11) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 12.851 0.000 0.000) 12.851 0.731 ( 17.566 0.000 0.000) 17.566 0.920 ( -11.067 0.000 0.000) 11.067 1.072 ( -15.334 0.000 0.000) 15.334 1.370 ( -0.830 0.000 0.000) 0.830 1.378 ( -2.535 0.000 0.000) 2.535 1.438 ( 5.130 0.000 0.000) 5.130 1.544 ( 29.214 0.000 0.000) 29.214 1.545 ( -4.074 0.000 0.000) 4.074 1.636 ( -1.451 0.000 0.000) 1.451 1.669 ( -3.462 0.000 0.000) 3.462 1.927 ( 4.341 0.000 0.000) 4.341 1.970 ( -3.329 0.000 0.000) 3.329 1.974 ( -3.977 0.000 0.000) 3.977 2.076 ( 12.263 0.000 0.000) 12.263 2.112 ( -4.847 0.000 0.000) 4.847 2.170 ( -0.790 0.000 0.000) 0.790 2.176 ( -2.019 0.000 0.000) 2.019 2.266 ( -5.875 0.000 0.000) 5.875 2.312 ( -10.458 0.000 0.000) 10.458 2.444 ( 1.870 0.000 0.000) 1.870 2.462 ( 1.007 0.000 0.000) 1.007 2.475 ( 1.875 0.000 0.000) 1.875 2.504 ( -1.353 0.000 0.000) 1.353 2.597 ( 4.698 0.000 0.000) 4.698 2.672 ( 0.958 0.000 0.000) 0.958 2.752 ( 5.666 0.000 0.000) 5.666 2.766 ( 2.554 0.000 0.000) 2.554 2.801 ( -2.794 0.000 0.000) 2.794 2.826 ( -0.053 0.000 0.000) 0.053 2.898 ( 1.782 0.000 0.000) 1.782 2.918 ( 0.194 0.000 0.000) 0.194 2.959 ( 4.113 0.000 0.000) 4.113 2.977 ( -2.327 0.000 0.000) 2.327 3.048 ( -3.682 0.000 0.000) 3.682 3.063 ( -9.848 0.000 0.000) 9.848 3.160 ( 3.962 0.000 0.000) 3.962 3.172 ( -1.211 0.000 0.000) 1.211 3.178 ( 0.433 0.000 0.000) 0.433 3.223 ( 2.383 0.000 0.000) 2.383 3.258 ( -0.371 0.000 0.000) 0.371 3.334 ( -11.386 0.000 0.000) 11.386 3.405 ( -0.141 0.000 0.000) 0.141 3.418 ( -1.229 0.000 0.000) 1.229 3.656 ( -0.285 0.000 0.000) 0.285 3.664 ( -1.078 0.000 0.000) 1.078 3.681 ( 1.286 0.000 0.000) 1.286 3.705 ( -1.256 0.000 0.000) 1.256 3.870 ( 5.993 0.000 0.000) 5.993 3.979 ( -3.965 0.000 0.000) 3.965 4.010 ( 4.776 0.000 0.000) 4.776 4.030 ( 7.296 0.000 0.000) 7.296 4.102 ( -5.101 0.000 0.000) 5.101 4.139 ( -2.757 0.000 0.000) 2.757 4.296 ( 0.259 0.000 0.000) 0.259 4.357 ( 3.369 0.000 0.000) 3.369 4.368 ( -4.683 0.000 0.000) 4.683 4.427 ( -4.162 0.000 0.000) 4.162 4.542 ( 2.526 0.000 0.000) 2.526 4.564 ( 5.522 0.000 0.000) 5.522 4.582 ( -1.791 0.000 0.000) 1.791 4.638 ( -0.148 0.000 0.000) 0.148 4.824 ( -0.581 0.000 0.000) 0.581 4.855 ( -2.354 0.000 0.000) 2.354 4.875 ( 4.361 0.000 0.000) 4.361 4.930 ( 1.249 0.000 0.000) 1.249 5.084 ( 9.100 0.000 0.000) 9.100 5.200 ( -2.478 0.000 0.000) 2.478 5.303 ( 0.843 0.000 0.000) 0.843 5.353 ( 4.295 0.000 0.000) 4.295 5.379 ( 2.858 0.000 0.000) 2.858 5.479 ( -13.846 0.000 0.000) 13.846 5.552 ( 4.788 0.000 0.000) 4.788 5.617 ( -2.378 0.000 0.000) 2.378 5.638 ( -3.404 0.000 0.000) 3.404 5.656 ( -5.868 0.000 0.000) 5.868 5.786 ( 10.150 0.000 0.000) 10.150 5.980 ( -0.694 0.000 0.000) 0.694 6.050 ( -12.074 0.000 0.000) 12.074 6.052 ( -4.196 0.000 0.000) 4.196 6.635 ( 3.179 0.000 0.000) 3.179 6.700 ( -2.973 0.000 0.000) 2.973 6.704 ( -0.768 0.000 0.000) 0.768 6.706 ( -0.932 0.000 0.000) 0.932 6.840 ( 0.511 0.000 0.000) 0.511 6.845 ( 0.085 0.000 0.000) 0.085 7.105 ( 3.044 0.000 0.000) 3.044 7.159 ( 3.973 0.000 0.000) 3.973 7.162 ( -2.325 0.000 0.000) 2.325 7.182 ( 1.450 0.000 0.000) 1.450 7.254 ( 7.964 0.000 0.000) 7.964 7.365 ( 6.727 0.000 0.000) 6.727 7.430 ( -8.562 0.000 0.000) 8.562 7.538 ( 12.530 0.000 0.000) 12.530 7.548 ( -10.402 0.000 0.000) 10.402 7.754 ( 1.954 0.000 0.000) 1.954 7.793 ( -12.671 0.000 0.000) 12.671 7.835 ( -5.552 0.000 0.000) 5.552 8.205 ( 3.666 0.000 0.000) 3.666 8.275 ( -3.255 0.000 0.000) 3.255 8.447 ( 9.580 0.000 0.000) 9.580 8.510 ( 3.268 0.000 0.000) 3.268 8.555 ( -1.331 0.000 0.000) 1.331 8.627 ( -7.959 0.000 0.000) 7.959 8.645 ( 4.027 0.000 0.000) 4.027 8.669 ( 1.330 0.000 0.000) 1.330 8.880 ( 8.847 0.000 0.000) 8.847 9.033 ( -6.327 0.000 0.000) 6.327 10.926 ( -0.269 0.000 0.000) 0.269 10.932 ( -0.804 0.000 0.000) 0.804 10.981 ( -0.211 0.000 0.000) 0.211 10.982 ( -0.343 0.000 0.000) 0.343 10.995 ( 0.313 0.000 0.000) 0.313 11.001 ( -0.351 0.000 0.000) 0.351 11.144 ( 2.256 0.000 0.000) 2.256 11.187 ( -1.937 0.000 0.000) 1.937 11.207 ( 0.499 0.000 0.000) 0.499 11.219 ( -0.636 0.000 0.000) 0.636 11.355 ( 5.697 0.000 0.000) 5.697 11.396 ( 1.801 0.000 0.000) 1.801 11.486 ( 1.203 0.000 0.000) 1.203 11.516 ( -1.992 0.000 0.000) 1.992 11.673 ( 0.316 0.000 0.000) 0.316 11.677 ( 0.075 0.000 0.000) 0.075 11.684 ( 1.703 0.000 0.000) 1.703 11.702 ( 0.429 0.000 0.000) 0.429 11.706 ( 0.128 0.000 0.000) 0.128 11.726 ( -2.533 0.000 0.000) 2.533 11.981 ( 8.230 0.000 0.000) 8.230 12.129 ( -6.473 0.000 0.000) 6.473 12.471 ( 8.364 0.000 0.000) 8.364 12.644 ( -8.901 0.000 0.000) 8.901 13.118 ( -1.729 0.000 0.000) 1.729 13.126 ( -2.303 0.000 0.000) 2.303 13.137 ( -1.513 0.000 0.000) 1.513 13.151 ( -2.711 0.000 0.000) 2.711 13.287 ( 2.244 0.000 0.000) 2.244 13.334 ( -2.235 0.000 0.000) 2.235 13.482 ( 2.879 0.000 0.000) 2.879 13.506 ( 1.094 0.000 0.000) 1.094 13.531 ( 4.723 0.000 0.000) 4.723 13.594 ( 1.818 0.000 0.000) 1.818 13.607 ( 0.984 0.000 0.000) 0.984 13.609 ( -3.087 0.000 0.000) 3.087 13.915 ( 4.203 0.000 0.000) 4.203 13.916 ( 4.042 0.000 0.000) 4.042 14.109 ( -5.030 0.000 0.000) 5.030 14.113 ( -5.245 0.000 0.000) 5.245 14.162 ( 9.077 0.000 0.000) 9.077 14.260 ( -1.116 0.000 0.000) 1.116 14.559 ( 2.303 0.000 0.000) 2.303 14.693 ( -9.495 0.000 0.000) 9.495 14.853 ( 0.215 0.000 0.000) 0.215 14.859 ( -0.375 0.000 0.000) 0.375 14.915 ( 2.474 0.000 0.000) 2.474 14.968 ( -2.996 0.000 0.000) 2.996 15.324 ( 1.033 0.000 0.000) 1.033 15.366 ( -3.600 0.000 0.000) 3.600 15.585 ( 2.073 0.000 0.000) 2.073 15.613 ( 0.382 0.000 0.000) 0.382 15.700 ( 2.690 0.000 0.000) 2.690 15.741 ( 0.345 0.000 0.000) 0.345 16.040 ( -5.481 0.000 0.000) 5.481 16.047 ( -5.546 0.000 0.000) 5.546 16.277 ( 0.364 0.000 0.000) 0.364 16.284 ( -0.300 0.000 0.000) 0.300 16.291 ( 0.114 0.000 0.000) 0.114 16.294 ( -0.127 0.000 0.000) 0.127 17.404 ( 4.981 0.000 0.000) 4.981 17.534 ( -8.125 0.000 0.000) 8.125 17.976 ( 5.094 0.000 0.000) 5.094 18.077 ( -5.129 0.000 0.000) 5.129 18.134 ( 0.645 0.000 0.000) 0.645 18.149 ( -0.830 0.000 0.000) 0.830 18.229 ( 2.511 0.000 0.000) 2.511 18.245 ( 0.929 0.000 0.000) 0.929 18.426 ( 5.677 0.000 0.000) 5.677 18.505 ( -2.538 0.000 0.000) 2.538 18.673 ( 3.711 0.000 0.000) 3.711 18.736 ( -2.790 0.000 0.000) 2.790 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 11.104 10.459 0.000) 15.254 0.642 ( 14.538 15.031 0.000) 20.912 1.055 ( 14.060 7.952 0.000) 16.153 1.156 ( 7.091 3.569 0.000) 7.938 1.231 ( -10.865 3.466 0.000) 11.404 1.374 ( -2.519 0.588 0.000) 2.587 1.415 ( -1.746 -2.480 0.000) 3.033 1.508 ( 12.817 -7.602 0.000) 14.902 1.519 ( -3.975 2.428 0.000) 4.657 1.644 ( 1.907 8.591 0.000) 8.800 1.708 ( -0.551 -2.167 0.000) 2.236 1.738 ( -1.615 1.464 0.000) 2.179 1.864 ( 2.732 1.290 0.000) 3.022 2.030 ( -4.636 -5.114 0.000) 6.903 2.052 ( -3.212 -5.962 0.000) 6.772 2.132 ( -5.186 -4.925 0.000) 7.152 2.143 ( -7.348 -1.322 0.000) 7.466 2.278 ( -4.394 -3.723 0.000) 5.759 2.323 ( 2.917 1.996 0.000) 3.534 2.406 ( 2.649 -0.156 0.000) 2.654 2.426 ( -0.619 -0.639 0.000) 0.890 2.460 ( -6.031 -1.146 0.000) 6.139 2.483 ( 2.463 -4.234 0.000) 4.898 2.532 ( -0.204 0.073 0.000) 0.216 2.568 ( 5.988 0.346 0.000) 5.998 2.587 ( 2.781 7.717 0.000) 8.203 2.700 ( 0.023 1.672 0.000) 1.672 2.771 ( 4.450 -0.658 0.000) 4.498 2.792 ( 0.117 6.119 0.000) 6.120 2.839 ( 0.940 2.036 0.000) 2.243 2.870 ( 4.107 0.602 0.000) 4.151 2.903 ( 2.182 4.455 0.000) 4.961 2.967 ( -3.493 -2.689 0.000) 4.408 3.009 ( -0.668 -5.630 0.000) 5.670 3.086 ( -2.968 3.002 0.000) 4.222 3.121 ( -0.100 -0.516 0.000) 0.526 3.146 ( 1.353 1.485 0.000) 2.009 3.172 ( -0.500 -0.246 0.000) 0.557 3.210 ( -0.593 0.540 0.000) 0.802 3.246 ( 3.397 -0.288 0.000) 3.409 3.304 ( -4.928 -4.920 0.000) 6.963 3.395 ( -3.968 -2.990 0.000) 4.968 3.408 ( -1.648 -2.974 0.000) 3.400 3.479 ( -8.181 -3.960 0.000) 9.089 3.617 ( 2.141 -3.344 0.000) 3.970 3.658 ( -0.478 -1.904 0.000) 1.963 3.740 ( -2.540 3.062 0.000) 3.978 3.767 ( 3.730 1.901 0.000) 4.186 3.816 ( 1.404 3.069 0.000) 3.375 3.878 ( 3.040 2.574 0.000) 3.984 3.928 ( 4.683 4.132 0.000) 6.245 4.008 ( 0.281 -0.903 0.000) 0.946 4.177 ( -1.462 -1.449 0.000) 2.059 4.233 ( 1.629 -0.066 0.000) 1.630 4.274 ( -0.640 0.551 0.000) 0.844 4.365 ( -5.700 0.932 0.000) 5.776 4.380 ( 3.006 -3.051 0.000) 4.283 4.455 ( -1.359 -4.542 0.000) 4.741 4.519 ( -3.248 4.061 0.000) 5.200 4.529 ( 2.525 1.805 0.000) 3.104 4.581 ( 3.924 0.754 0.000) 3.995 4.662 ( 1.169 -0.547 0.000) 1.290 4.767 ( 0.912 2.678 0.000) 2.829 4.809 ( 1.952 2.119 0.000) 2.881 4.882 ( -1.078 0.458 0.000) 1.172 4.914 ( 2.603 1.108 0.000) 2.829 5.006 ( 4.663 4.268 0.000) 6.322 5.229 ( -0.581 -0.039 0.000) 0.582 5.305 ( 3.814 1.859 0.000) 4.243 5.312 ( 1.884 4.005 0.000) 4.426 5.376 ( -1.463 -2.590 0.000) 2.975 5.451 ( 0.234 0.867 0.000) 0.898 5.639 ( -0.685 -1.444 0.000) 1.598 5.639 ( -5.142 -3.466 0.000) 6.201 5.668 ( -2.747 -3.422 0.000) 4.388 5.704 ( 2.569 2.011 0.000) 3.262 5.743 ( -7.638 -8.924 0.000) 11.746 5.902 ( -3.091 -1.540 0.000) 3.453 6.072 ( -7.428 -7.192 0.000) 10.339 6.268 ( -8.801 -9.573 0.000) 13.004 6.456 ( -4.507 -3.435 0.000) 5.667 6.633 ( -5.139 -5.521 0.000) 7.543 6.769 ( 0.299 1.695 0.000) 1.721 6.814 ( -0.122 2.840 0.000) 2.842 6.844 ( 2.848 0.535 0.000) 2.898 6.910 ( 3.356 1.054 0.000) 3.517 7.040 ( 3.442 4.827 0.000) 5.928 7.104 ( 3.877 1.478 0.000) 4.149 7.133 ( 2.884 5.998 0.000) 6.655 7.181 ( 6.304 4.378 0.000) 7.675 7.252 ( -1.108 3.765 0.000) 3.925 7.270 ( 4.676 -0.748 0.000) 4.736 7.383 ( 6.419 7.125 0.000) 9.590 7.597 ( 0.740 -6.424 0.000) 6.466 7.662 ( -3.381 3.128 0.000) 4.606 7.810 ( -4.123 -10.663 0.000) 11.432 7.811 ( -11.618 -2.626 0.000) 11.911 8.050 ( 2.347 -8.199 0.000) 8.528 8.096 ( -8.904 5.359 0.000) 10.392 8.219 ( 2.905 -3.273 0.000) 4.376 8.299 ( -2.904 -2.091 0.000) 3.579 8.425 ( -3.569 -6.213 0.000) 7.165 8.565 ( 4.416 6.711 0.000) 8.034 8.580 ( 9.083 5.391 0.000) 10.562 8.655 ( 1.722 5.528 0.000) 5.790 8.759 ( 6.836 6.395 0.000) 9.361 8.863 ( 1.756 2.085 0.000) 2.726 9.105 ( -2.217 -2.195 0.000) 3.120 10.940 ( -1.838 -1.008 0.000) 2.096 10.943 ( -1.219 -1.745 0.000) 2.129 10.965 ( -0.497 -0.996 0.000) 1.113 10.976 ( 0.136 -1.111 0.000) 1.119 10.990 ( -0.465 -0.148 0.000) 0.489 11.008 ( -0.308 -0.214 0.000) 0.375 11.106 ( -1.705 3.306 0.000) 3.720 11.197 ( 3.431 0.220 0.000) 3.439 11.220 ( 2.321 0.082 0.000) 2.323 11.267 ( 2.966 2.537 0.000) 3.903 11.311 ( 0.271 5.626 0.000) 5.633 11.311 ( 4.712 1.269 0.000) 4.880 11.474 ( 0.733 0.734 0.000) 1.037 11.563 ( -1.740 -1.451 0.000) 2.266 11.598 ( -0.999 -1.668 0.000) 1.944 11.628 ( -1.152 -1.704 0.000) 2.057 11.678 ( 0.365 0.975 0.000) 1.041 11.698 ( -0.097 0.518 0.000) 0.527 11.765 ( 2.443 2.131 0.000) 3.242 11.818 ( 0.495 0.401 0.000) 0.637 11.870 ( 5.973 5.976 0.000) 8.449 12.246 ( -0.579 -1.018 0.000) 1.171 12.319 ( 2.107 2.563 0.000) 3.318 12.742 ( -6.045 -5.987 0.000) 8.508 13.158 ( -1.556 -1.695 0.000) 2.301 13.187 ( -2.839 0.281 0.000) 2.853 13.192 ( 0.617 -3.151 0.000) 3.211 13.210 ( -3.062 -2.269 0.000) 3.811 13.323 ( -2.109 -1.598 0.000) 2.646 13.332 ( -4.002 1.248 0.000) 4.192 13.377 ( 3.202 -3.587 0.000) 4.808 13.402 ( 1.067 -0.706 0.000) 1.279 13.489 ( 2.395 4.600 0.000) 5.186 13.518 ( 4.420 3.927 0.000) 5.912 13.606 ( 5.321 6.062 0.000) 8.066 13.713 ( 1.385 1.748 0.000) 2.230 13.855 ( 0.095 0.235 0.000) 0.253 13.862 ( 0.924 0.702 0.000) 1.160 14.049 ( 7.074 7.076 0.000) 10.005 14.172 ( -3.559 -3.854 0.000) 5.246 14.172 ( -3.947 -3.764 0.000) 5.454 14.263 ( 0.493 0.502 0.000) 0.704 14.561 ( -0.900 -0.801 0.000) 1.205 14.826 ( -1.977 -2.173 0.000) 2.938 14.850 ( -1.067 -0.813 0.000) 1.342 14.856 ( -0.370 0.713 0.000) 0.803 14.866 ( 1.240 0.183 0.000) 1.254 15.005 ( -2.613 -2.605 0.000) 3.690 15.314 ( 0.125 0.126 0.000) 0.177 15.455 ( -2.861 -3.397 0.000) 4.441 15.515 ( -2.040 -0.112 0.000) 2.043 15.571 ( 1.817 0.518 0.000) 1.889 15.667 ( -2.244 -0.471 0.000) 2.293 15.705 ( 1.283 -0.906 0.000) 1.571 16.158 ( -4.111 -4.389 0.000) 6.014 16.163 ( -3.494 -4.792 0.000) 5.931 16.212 ( -3.479 -2.415 0.000) 4.235 16.234 ( -3.427 -2.762 0.000) 4.402 16.288 ( -0.010 0.059 0.000) 0.060 16.295 ( -0.088 -0.024 0.000) 0.091 17.402 ( 3.766 3.987 0.000) 5.485 17.706 ( -4.199 -3.505 0.000) 5.470 17.835 ( 0.706 -0.093 0.000) 0.712 18.052 ( -3.283 -3.181 0.000) 4.572 18.164 ( 3.348 0.193 0.000) 3.353 18.196 ( 2.506 -0.429 0.000) 2.543 18.236 ( 0.011 4.579 0.000) 4.579 18.249 ( -0.496 2.568 0.000) 2.615 18.337 ( 6.176 4.981 0.000) 7.934 18.557 ( 1.279 -0.360 0.000) 1.329 18.584 ( 1.041 2.112 0.000) 2.354 18.764 ( -1.809 -1.819 0.000) 2.566 ======================= Grid point 7 (5/11) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 12.904 0.100 0.000) 12.904 0.837 ( 5.800 7.551 0.000) 9.522 1.028 ( -8.190 9.173 0.000) 12.297 1.037 ( -7.049 -1.117 0.000) 7.137 1.325 ( 3.225 -2.690 0.000) 4.200 1.367 ( -1.748 -0.998 0.000) 2.013 1.459 ( 0.253 0.374 0.000) 0.452 1.570 ( -6.425 2.944 0.000) 7.067 1.606 ( 11.647 7.854 0.000) 14.047 1.653 ( -3.201 -2.852 0.000) 4.287 1.689 ( 6.521 5.390 0.000) 8.460 1.802 ( 7.364 -7.955 0.000) 10.840 1.944 ( -0.196 -3.469 0.000) 3.475 1.967 ( -3.022 3.243 0.000) 4.433 2.029 ( -3.480 -9.526 0.000) 10.142 2.030 ( -2.715 -6.784 0.000) 7.307 2.070 ( 7.892 -2.210 0.000) 8.195 2.213 ( 0.720 2.626 0.000) 2.723 2.291 ( -10.385 -0.895 0.000) 10.423 2.318 ( -4.561 2.350 0.000) 5.131 2.448 ( 3.050 0.912 0.000) 3.183 2.482 ( 3.067 0.477 0.000) 3.104 2.517 ( -0.899 1.758 0.000) 1.974 2.522 ( 0.580 0.489 0.000) 0.758 2.650 ( 2.597 -4.122 0.000) 4.872 2.650 ( 2.653 1.687 0.000) 3.144 2.739 ( 3.515 0.867 0.000) 3.621 2.790 ( -0.299 4.697 0.000) 4.706 2.827 ( -0.752 3.340 0.000) 3.424 2.832 ( -2.130 -0.296 0.000) 2.150 2.885 ( 0.376 -0.577 0.000) 0.689 2.910 ( -0.628 -0.959 0.000) 1.147 2.998 ( 0.156 1.273 0.000) 1.282 3.000 ( 2.410 2.626 0.000) 3.565 3.038 ( 0.650 4.449 0.000) 4.496 3.132 ( 0.769 -1.725 0.000) 1.889 3.151 ( -0.536 -1.246 0.000) 1.357 3.156 ( -7.573 2.195 0.000) 7.884 3.179 ( 2.166 1.761 0.000) 2.792 3.220 ( -0.035 -1.166 0.000) 1.167 3.272 ( -0.714 -0.157 0.000) 0.731 3.309 ( -6.798 -1.474 0.000) 6.956 3.358 ( 0.498 -3.007 0.000) 3.048 3.380 ( -1.476 -2.605 0.000) 2.994 3.634 ( -0.813 -1.714 0.000) 1.897 3.640 ( -1.297 -2.361 0.000) 2.694 3.731 ( 2.544 1.671 0.000) 3.043 3.787 ( -2.385 5.544 0.000) 6.035 3.840 ( 3.379 0.237 0.000) 3.387 3.894 ( -2.106 -3.319 0.000) 3.931 4.039 ( 5.976 -0.043 0.000) 5.976 4.085 ( 5.856 2.041 0.000) 6.202 4.146 ( -3.273 -0.348 0.000) 3.292 4.187 ( -4.110 6.052 0.000) 7.315 4.277 ( -0.838 -0.142 0.000) 0.850 4.299 ( 0.263 -3.901 0.000) 3.910 4.405 ( -1.599 2.840 0.000) 3.259 4.414 ( -2.068 -0.562 0.000) 2.143 4.517 ( 4.420 -2.356 0.000) 5.009 4.571 ( 0.808 1.775 0.000) 1.951 4.633 ( 0.485 -0.255 0.000) 0.548 4.652 ( -1.401 4.057 0.000) 4.292 4.804 ( 1.414 -3.725 0.000) 3.985 4.817 ( -0.617 -0.487 0.000) 0.786 4.905 ( 3.300 2.663 0.000) 4.240 4.949 ( 0.041 1.956 0.000) 1.957 5.132 ( 6.768 3.709 0.000) 7.718 5.203 ( -1.887 0.509 0.000) 1.954 5.286 ( 0.022 -0.900 0.000) 0.900 5.389 ( 3.165 0.738 0.000) 3.249 5.406 ( 2.822 4.062 0.000) 4.946 5.446 ( -11.789 -3.077 0.000) 12.184 5.495 ( 3.271 -5.405 0.000) 6.318 5.586 ( -5.481 -4.988 0.000) 7.411 5.614 ( -0.914 -2.238 0.000) 2.417 5.633 ( -2.753 -1.268 0.000) 3.031 5.814 ( 8.341 2.528 0.000) 8.716 5.884 ( 0.960 -6.466 0.000) 6.537 5.948 ( -4.374 -7.209 0.000) 8.432 6.036 ( -12.280 -0.771 0.000) 12.304 6.456 ( 2.850 -9.778 0.000) 10.185 6.535 ( -4.707 -8.779 0.000) 9.961 6.773 ( 0.452 2.542 0.000) 2.582 6.790 ( -1.281 2.539 0.000) 2.844 6.901 ( 2.123 3.902 0.000) 4.443 6.927 ( -0.566 4.727 0.000) 4.761 7.125 ( 4.063 0.146 0.000) 4.066 7.164 ( 1.234 -0.552 0.000) 1.352 7.186 ( 1.867 4.780 0.000) 5.132 7.217 ( -2.101 5.046 0.000) 5.466 7.324 ( 7.700 3.602 0.000) 8.501 7.376 ( 5.731 -0.484 0.000) 5.752 7.503 ( -3.831 5.370 0.000) 6.596 7.569 ( -9.649 2.404 0.000) 9.944 7.581 ( 4.956 4.600 0.000) 6.762 7.628 ( 0.303 -7.600 0.000) 7.606 7.746 ( -1.066 -7.669 0.000) 7.743 7.866 ( -11.147 1.940 0.000) 11.314 8.136 ( 4.320 -4.323 0.000) 6.112 8.223 ( -4.360 -3.430 0.000) 5.548 8.324 ( 5.734 -7.010 0.000) 9.057 8.398 ( -1.508 -8.948 0.000) 9.074 8.643 ( 2.688 6.039 0.000) 6.611 8.666 ( 0.069 6.481 0.000) 6.482 8.738 ( 6.066 6.535 0.000) 8.916 8.832 ( -3.599 6.637 0.000) 7.550 8.908 ( 7.239 2.835 0.000) 7.774 9.032 ( -5.128 0.081 0.000) 5.129 10.917 ( -0.399 -0.930 0.000) 1.012 10.921 ( -0.741 -1.149 0.000) 1.367 10.964 ( 0.179 -0.780 0.000) 0.800 10.972 ( -0.620 -0.406 0.000) 0.741 10.989 ( 0.496 -0.708 0.000) 0.864 10.999 ( -0.538 -0.423 0.000) 0.684 11.116 ( 1.932 -0.147 0.000) 1.938 11.163 ( -2.533 -0.923 0.000) 2.696 11.293 ( 0.429 5.178 0.000) 5.196 11.295 ( 0.418 4.709 0.000) 4.728 11.364 ( 4.686 1.170 0.000) 4.830 11.394 ( 2.072 -0.054 0.000) 2.072 11.493 ( 1.171 0.726 0.000) 1.377 11.522 ( -1.782 0.493 0.000) 1.849 11.605 ( 0.791 -3.356 0.000) 3.448 11.617 ( -0.375 -3.223 0.000) 3.245 11.686 ( 0.433 0.894 0.000) 0.993 11.694 ( -0.308 0.694 0.000) 0.759 11.792 ( 0.856 3.902 0.000) 3.995 11.808 ( -0.833 3.369 0.000) 3.471 12.018 ( 7.984 3.916 0.000) 8.893 12.164 ( -6.332 3.273 0.000) 7.127 12.435 ( 7.759 -2.989 0.000) 8.315 12.596 ( -8.133 -4.414 0.000) 9.254 13.122 ( -1.580 -0.337 0.000) 1.615 13.126 ( -2.144 0.504 0.000) 2.203 13.166 ( -0.399 2.091 0.000) 2.129 13.193 ( -2.266 1.657 0.000) 2.807 13.246 ( 0.262 -0.884 0.000) 0.922 13.281 ( -2.223 -3.414 0.000) 4.074 13.449 ( 2.628 -3.919 0.000) 4.718 13.469 ( 1.554 -7.107 0.000) 7.275 13.549 ( 3.438 4.867 0.000) 5.959 13.583 ( 1.163 4.136 0.000) 4.296 13.678 ( 1.775 6.040 0.000) 6.295 13.709 ( -1.320 4.095 0.000) 4.303 13.893 ( 3.682 -2.047 0.000) 4.213 13.904 ( 2.866 -0.885 0.000) 3.000 14.077 ( -4.642 -3.039 0.000) 5.548 14.077 ( -4.567 -3.386 0.000) 5.685 14.210 ( 6.654 4.002 0.000) 7.765 14.271 ( -0.272 0.878 0.000) 0.919 14.569 ( 3.397 1.382 0.000) 3.667 14.711 ( -8.766 1.789 0.000) 8.947 14.845 ( 0.093 -1.519 0.000) 1.522 14.849 ( -0.286 -0.301 0.000) 0.415 14.904 ( 2.171 -0.899 0.000) 2.350 14.949 ( -2.548 -1.730 0.000) 3.080 15.323 ( 1.004 -0.002 0.000) 1.004 15.366 ( -3.759 0.066 0.000) 3.760 15.529 ( 2.028 -4.761 0.000) 5.175 15.573 ( -1.897 -3.914 0.000) 4.350 15.689 ( 3.859 0.014 0.000) 3.859 15.732 ( 0.537 -0.633 0.000) 0.830 16.036 ( -5.093 -0.482 0.000) 5.116 16.045 ( -5.403 -0.399 0.000) 5.418 16.195 ( 0.189 -6.985 0.000) 6.987 16.202 ( -0.617 -6.680 0.000) 6.708 16.290 ( 0.139 0.025 0.000) 0.142 16.292 ( -0.132 -0.003 0.000) 0.132 17.472 ( 3.987 5.222 0.000) 6.570 17.576 ( -6.608 3.204 0.000) 7.344 17.914 ( 4.981 -4.018 0.000) 6.400 17.998 ( -3.167 -4.696 0.000) 5.664 18.215 ( -0.730 4.402 0.000) 4.462 18.219 ( -0.741 4.454 0.000) 4.515 18.228 ( 2.122 0.427 0.000) 2.164 18.243 ( 0.783 0.028 0.000) 0.784 18.459 ( 5.180 2.974 0.000) 5.973 18.534 ( -2.469 2.445 0.000) 3.475 18.653 ( 3.801 -1.636 0.000) 4.138 18.717 ( -2.778 -1.783 0.000) 3.301 ======================= Grid point 11 (6/11) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 1.266 8.386 0.000) 8.481 0.869 ( -1.889 -9.759 0.000) 9.940 0.926 ( 11.807 14.159 0.000) 18.436 1.197 ( 6.612 -9.875 0.000) 11.884 1.333 ( -2.033 -0.666 0.000) 2.139 1.336 ( -2.277 -3.310 0.000) 4.018 1.427 ( 1.462 2.687 0.000) 3.059 1.501 ( -3.778 -2.720 0.000) 4.655 1.654 ( 10.228 17.820 0.000) 20.547 1.666 ( 2.595 0.018 0.000) 2.595 1.723 ( 3.915 0.418 0.000) 3.937 1.803 ( -7.485 2.075 0.000) 7.767 1.904 ( -5.783 -1.193 0.000) 5.904 1.971 ( -6.112 3.421 0.000) 7.005 2.006 ( -4.384 -1.106 0.000) 4.521 2.100 ( -2.969 -4.005 0.000) 4.986 2.132 ( 2.932 -0.908 0.000) 3.069 2.159 ( -3.394 3.217 0.000) 4.676 2.317 ( 3.844 -3.492 0.000) 5.193 2.338 ( 2.693 -8.186 0.000) 8.617 2.432 ( 0.558 2.055 0.000) 2.129 2.442 ( 0.084 0.969 0.000) 0.973 2.459 ( -3.999 1.086 0.000) 4.144 2.512 ( 0.358 -3.782 0.000) 3.799 2.594 ( -0.510 4.725 0.000) 4.753 2.676 ( -0.486 -0.727 0.000) 0.874 2.752 ( -0.379 1.711 0.000) 1.752 2.791 ( 0.459 -3.412 0.000) 3.443 2.813 ( 4.954 5.324 0.000) 7.273 2.851 ( 1.033 0.738 0.000) 1.270 2.900 ( -0.890 -1.712 0.000) 1.930 2.927 ( 2.857 0.761 0.000) 2.957 2.977 ( 1.572 0.100 0.000) 1.575 2.980 ( 2.167 0.747 0.000) 2.292 3.118 ( 3.368 -0.594 0.000) 3.420 3.129 ( 0.153 0.878 0.000) 0.891 3.147 ( -1.873 -1.100 0.000) 2.172 3.163 ( 2.555 -1.078 0.000) 2.773 3.195 ( 2.592 4.286 0.000) 5.009 3.232 ( 0.839 0.503 0.000) 0.979 3.259 ( 0.279 -1.060 0.000) 1.096 3.327 ( -0.897 -6.070 0.000) 6.136 3.352 ( -5.528 -0.886 0.000) 5.599 3.378 ( -4.013 -4.882 0.000) 6.320 3.577 ( -2.044 0.441 0.000) 2.092 3.615 ( -1.635 -2.517 0.000) 3.001 3.758 ( 1.356 1.350 0.000) 1.913 3.797 ( 3.808 -2.237 0.000) 4.417 3.868 ( 1.132 5.367 0.000) 5.485 3.952 ( -0.125 -2.840 0.000) 2.842 4.007 ( -0.545 3.702 0.000) 3.742 4.013 ( -1.724 5.852 0.000) 6.101 4.125 ( 1.133 -3.497 0.000) 3.676 4.168 ( 2.225 -4.868 0.000) 5.352 4.330 ( 3.624 -1.089 0.000) 3.784 4.339 ( -2.549 -1.879 0.000) 3.167 4.344 ( -1.044 4.225 0.000) 4.352 4.407 ( -0.208 -1.665 0.000) 1.678 4.573 ( 3.537 2.092 0.000) 4.109 4.594 ( -1.995 1.623 0.000) 2.571 4.598 ( 0.899 1.434 0.000) 1.692 4.624 ( 1.704 -1.677 0.000) 2.390 4.804 ( -1.862 0.655 0.000) 1.973 4.828 ( -1.366 -0.979 0.000) 1.680 4.913 ( 2.475 3.081 0.000) 3.952 4.957 ( 2.435 0.482 0.000) 2.482 5.122 ( 3.308 8.632 0.000) 9.244 5.224 ( 1.585 -0.583 0.000) 1.689 5.292 ( 0.166 -2.962 0.000) 2.967 5.330 ( -0.887 -1.962 0.000) 2.153 5.402 ( -0.446 4.272 0.000) 4.295 5.488 ( -0.842 -8.509 0.000) 8.550 5.515 ( -1.717 3.383 0.000) 3.794 5.566 ( -5.658 -3.664 0.000) 6.741 5.589 ( -2.897 -1.523 0.000) 3.273 5.634 ( -2.498 -3.844 0.000) 4.585 5.807 ( 2.254 7.779 0.000) 8.099 5.899 ( -5.782 0.259 0.000) 5.787 5.963 ( -6.569 -3.155 0.000) 7.287 6.036 ( -1.113 -11.399 0.000) 11.454 6.461 ( -9.470 2.458 0.000) 9.784 6.532 ( -8.320 -4.516 0.000) 9.466 6.799 ( 1.300 1.478 0.000) 1.968 6.826 ( 0.618 -1.030 0.000) 1.201 6.874 ( 5.579 2.008 0.000) 5.929 6.903 ( 6.224 -0.963 0.000) 6.298 7.133 ( -1.025 3.029 0.000) 3.198 7.141 ( 1.896 1.616 0.000) 2.492 7.232 ( 5.057 0.747 0.000) 5.112 7.244 ( 5.514 -1.286 0.000) 5.662 7.272 ( 1.998 7.911 0.000) 8.160 7.362 ( -0.356 7.257 0.000) 7.265 7.440 ( 1.004 -8.498 0.000) 8.558 7.541 ( -0.285 -6.941 0.000) 6.947 7.572 ( 2.916 6.514 0.000) 7.137 7.741 ( -4.543 -5.735 0.000) 7.316 7.757 ( -1.612 2.916 0.000) 3.332 7.861 ( 0.872 -8.503 0.000) 8.548 8.196 ( 0.022 2.567 0.000) 2.567 8.227 ( -10.061 4.879 0.000) 11.182 8.249 ( -2.485 -2.837 0.000) 3.771 8.325 ( -9.217 -4.521 0.000) 10.266 8.673 ( 3.374 3.120 0.000) 4.595 8.675 ( 5.773 3.028 0.000) 6.519 8.752 ( 6.697 4.665 0.000) 8.162 8.839 ( 7.284 -3.507 0.000) 8.084 8.907 ( 2.860 7.440 0.000) 7.970 9.033 ( 0.169 -5.101 0.000) 5.104 10.918 ( -0.903 -0.454 0.000) 1.011 10.921 ( -1.219 -0.611 0.000) 1.363 10.957 ( -0.670 0.009 0.000) 0.671 10.963 ( -0.507 -0.488 0.000) 0.703 10.992 ( -0.488 0.356 0.000) 0.604 11.001 ( -0.417 -0.452 0.000) 0.615 11.163 ( -2.804 1.977 0.000) 3.431 11.189 ( -1.643 -0.861 0.000) 1.855 11.236 ( 6.298 1.327 0.000) 6.436 11.264 ( 5.938 -1.311 0.000) 6.081 11.382 ( 1.675 3.634 0.000) 4.002 11.400 ( 0.279 2.256 0.000) 2.273 11.493 ( 0.743 1.202 0.000) 1.413 11.523 ( 0.596 -1.851 0.000) 1.945 11.595 ( -3.133 0.473 0.000) 3.169 11.607 ( -2.848 -0.703 0.000) 2.934 11.698 ( 0.266 0.871 0.000) 0.910 11.706 ( 0.069 0.122 0.000) 0.140 11.787 ( 4.201 0.732 0.000) 4.265 11.804 ( 3.516 -1.036 0.000) 3.666 12.017 ( 3.868 7.897 0.000) 8.793 12.161 ( 3.169 -6.281 0.000) 7.035 12.439 ( -2.869 7.762 0.000) 8.275 12.599 ( -4.354 -8.009 0.000) 9.116 13.130 ( 0.279 -0.453 0.000) 0.532 13.141 ( 0.478 -1.412 0.000) 1.490 13.156 ( 0.864 -2.019 0.000) 2.196 13.165 ( 1.526 -2.620 0.000) 3.032 13.270 ( 0.185 -0.091 0.000) 0.206 13.295 ( -2.932 -1.687 0.000) 3.382 13.419 ( -3.074 1.636 0.000) 3.482 13.428 ( -6.274 1.431 0.000) 6.435 13.574 ( 2.702 3.132 0.000) 4.136 13.586 ( 3.728 2.182 0.000) 4.320 13.688 ( 5.843 1.748 0.000) 6.099 13.715 ( 4.317 -1.234 0.000) 4.490 13.897 ( -1.857 4.040 0.000) 4.446 13.907 ( -0.605 3.506 0.000) 3.558 14.068 ( -3.451 -4.931 0.000) 6.018 14.074 ( -3.428 -5.242 0.000) 6.263 14.212 ( 3.914 6.545 0.000) 7.626 14.271 ( 0.866 -0.253 0.000) 0.902 14.572 ( 1.484 3.507 0.000) 3.808 14.712 ( 1.748 -8.496 0.000) 8.674 14.850 ( -1.170 0.281 0.000) 1.203 14.856 ( 0.125 -0.289 0.000) 0.315 14.898 ( -1.267 2.288 0.000) 2.615 14.948 ( -1.885 -2.756 0.000) 3.339 15.323 ( 0.001 1.007 0.000) 1.007 15.366 ( 0.013 -3.653 0.000) 3.653 15.558 ( -5.914 2.673 0.000) 6.491 15.581 ( -2.098 0.237 0.000) 2.112 15.678 ( -2.711 0.728 0.000) 2.808 15.687 ( 0.634 -0.642 0.000) 0.902 16.038 ( -0.185 -4.657 0.000) 4.661 16.042 ( -0.555 -4.780 0.000) 4.812 16.204 ( -6.481 0.189 0.000) 6.484 16.210 ( -6.511 -0.461 0.000) 6.527 16.291 ( -0.029 0.152 0.000) 0.155 16.293 ( -0.058 -0.108 0.000) 0.122 17.480 ( 5.583 4.430 0.000) 7.127 17.588 ( 3.807 -6.402 0.000) 7.448 17.898 ( -4.727 4.458 0.000) 6.497 17.983 ( -5.290 -3.974 0.000) 6.617 18.171 ( 3.093 0.504 0.000) 3.133 18.183 ( 2.807 -0.721 0.000) 2.898 18.292 ( 2.097 1.639 0.000) 2.661 18.297 ( 2.033 1.364 0.000) 2.448 18.445 ( 2.796 4.984 0.000) 5.715 18.520 ( 2.155 -2.726 0.000) 3.475 18.654 ( -1.519 3.618 0.000) 3.924 18.717 ( -1.789 -2.791 0.000) 3.315 ======================= Grid point 12 (7/11) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 3.003 0.015 0.000) 3.003 0.801 ( -3.238 -5.666 0.000) 6.526 1.126 ( 6.076 6.750 0.000) 9.082 1.196 ( -2.623 5.119 0.000) 5.752 1.305 ( -0.954 -4.002 0.000) 4.114 1.307 ( -0.916 -0.133 0.000) 0.925 1.448 ( 0.459 -0.262 0.000) 0.529 1.498 ( -0.523 -5.993 0.000) 6.015 1.681 ( -3.253 2.907 0.000) 4.362 1.706 ( -4.910 2.689 0.000) 5.598 1.762 ( 6.067 0.945 0.000) 6.140 1.775 ( 1.130 -4.545 0.000) 4.684 1.865 ( -3.786 -3.854 0.000) 5.402 1.911 ( -0.670 -5.210 0.000) 5.253 1.981 ( 8.061 9.769 0.000) 12.665 2.059 ( -3.345 0.585 0.000) 3.396 2.093 ( 3.006 7.777 0.000) 8.338 2.240 ( 5.756 4.846 0.000) 7.525 2.293 ( -6.861 -0.333 0.000) 6.869 2.358 ( -1.666 1.870 0.000) 2.505 2.436 ( 2.088 -5.558 0.000) 5.937 2.454 ( -0.005 -4.720 0.000) 4.720 2.482 ( 3.298 0.201 0.000) 3.304 2.517 ( 1.510 -5.910 0.000) 6.100 2.582 ( 0.105 3.500 0.000) 3.502 2.636 ( -3.328 -1.982 0.000) 3.874 2.773 ( 1.911 0.739 0.000) 2.049 2.801 ( -0.302 -2.390 0.000) 2.409 2.878 ( 1.466 1.856 0.000) 2.365 2.888 ( 0.773 0.945 0.000) 1.221 2.905 ( 2.035 4.422 0.000) 4.868 2.945 ( -1.645 4.450 0.000) 4.744 3.008 ( 1.238 -3.449 0.000) 3.664 3.012 ( 0.705 -1.493 0.000) 1.651 3.115 ( 0.381 2.167 0.000) 2.200 3.126 ( -0.106 -0.378 0.000) 0.393 3.163 ( 0.936 4.490 0.000) 4.586 3.171 ( -2.042 3.176 0.000) 3.776 3.219 ( -0.455 2.434 0.000) 2.476 3.240 ( -5.528 0.637 0.000) 5.564 3.263 ( 1.012 0.054 0.000) 1.013 3.265 ( -0.354 -2.416 0.000) 2.442 3.294 ( 0.820 -4.010 0.000) 4.093 3.317 ( -0.756 -4.237 0.000) 4.304 3.588 ( -0.300 -1.910 0.000) 1.934 3.593 ( 1.248 -2.008 0.000) 2.364 3.733 ( -1.147 0.838 0.000) 1.421 3.780 ( -3.842 -3.293 0.000) 5.060 3.909 ( 2.069 5.108 0.000) 5.512 3.952 ( -2.347 4.922 0.000) 5.453 4.025 ( 2.453 -1.250 0.000) 2.753 4.035 ( 3.538 -5.492 0.000) 6.533 4.127 ( 0.436 0.018 0.000) 0.437 4.178 ( -2.084 -4.513 0.000) 4.971 4.327 ( 0.704 3.475 0.000) 3.546 4.328 ( 0.098 3.966 0.000) 3.968 4.416 ( 1.688 0.241 0.000) 1.705 4.435 ( 5.310 -1.451 0.000) 5.505 4.507 ( -4.342 2.547 0.000) 5.034 4.562 ( -4.391 -2.313 0.000) 4.962 4.657 ( 4.306 2.293 0.000) 4.878 4.698 ( 3.074 -0.762 0.000) 3.167 4.758 ( -1.847 0.493 0.000) 1.911 4.794 ( -2.480 -1.976 0.000) 3.170 4.971 ( 3.023 3.492 0.000) 4.619 4.999 ( 0.806 1.675 0.000) 1.858 5.204 ( 5.312 4.048 0.000) 6.679 5.235 ( 0.498 2.899 0.000) 2.941 5.286 ( -3.402 0.820 0.000) 3.499 5.342 ( -3.701 -7.853 0.000) 8.681 5.361 ( 1.006 -5.178 0.000) 5.274 5.371 ( -3.076 -3.069 0.000) 4.345 5.503 ( -2.089 4.115 0.000) 4.615 5.504 ( -2.233 0.288 0.000) 2.252 5.561 ( 1.851 -2.514 0.000) 3.122 5.594 ( -1.172 -3.058 0.000) 3.275 5.815 ( -2.066 -0.957 0.000) 2.277 5.827 ( -2.282 -1.905 0.000) 2.972 5.909 ( 3.541 3.965 0.000) 5.316 5.997 ( -3.563 -3.718 0.000) 5.149 6.335 ( -1.916 -1.517 0.000) 2.444 6.385 ( -5.898 -5.729 0.000) 8.222 6.808 ( 0.253 1.084 0.000) 1.113 6.817 ( -0.647 0.262 0.000) 0.698 6.969 ( 3.213 2.838 0.000) 4.286 6.990 ( 1.584 1.283 0.000) 2.039 7.126 ( 0.727 0.595 0.000) 0.940 7.151 ( -0.870 -1.194 0.000) 1.477 7.317 ( 2.568 7.331 0.000) 7.768 7.342 ( 4.485 -0.314 0.000) 4.496 7.350 ( 3.678 -1.045 0.000) 3.824 7.351 ( -0.703 7.844 0.000) 7.875 7.475 ( 2.565 -7.828 0.000) 8.238 7.524 ( -1.561 -8.137 0.000) 8.286 7.613 ( -2.491 2.387 0.000) 3.450 7.626 ( -5.429 1.869 0.000) 5.742 7.719 ( 3.509 5.508 0.000) 6.531 7.830 ( -4.543 -4.921 0.000) 6.698 8.111 ( -1.040 1.658 0.000) 1.957 8.161 ( -4.878 -2.879 0.000) 5.664 8.232 ( 2.578 -1.780 0.000) 3.132 8.260 ( -0.330 -4.503 0.000) 4.515 8.742 ( 2.727 3.128 0.000) 4.150 8.755 ( 1.889 1.951 0.000) 2.716 8.845 ( 3.224 4.043 0.000) 5.171 8.891 ( -0.845 -0.251 0.000) 0.881 8.982 ( 3.707 3.834 0.000) 5.333 9.030 ( -1.056 -0.861 0.000) 1.363 10.900 ( -0.556 -0.478 0.000) 0.734 10.901 ( -0.566 -0.561 0.000) 0.797 10.960 ( 0.591 0.211 0.000) 0.627 10.968 ( 0.483 -0.419 0.000) 0.640 10.979 ( -0.601 0.115 0.000) 0.612 10.988 ( -0.824 -0.627 0.000) 1.035 11.130 ( -0.286 1.018 0.000) 1.057 11.148 ( -1.830 -0.751 0.000) 1.978 11.346 ( 3.073 0.937 0.000) 3.213 11.354 ( 1.999 0.493 0.000) 2.059 11.411 ( 1.008 2.196 0.000) 2.417 11.412 ( 1.336 1.702 0.000) 2.164 11.512 ( 0.989 1.054 0.000) 1.445 11.528 ( -0.453 -0.219 0.000) 0.503 11.563 ( -0.110 -0.723 0.000) 0.731 11.573 ( -0.916 -1.398 0.000) 1.672 11.704 ( 0.239 0.657 0.000) 0.699 11.706 ( -0.043 0.379 0.000) 0.382 11.838 ( 1.138 0.986 0.000) 1.506 11.842 ( 0.652 0.497 0.000) 0.819 12.125 ( 6.231 6.102 0.000) 8.721 12.211 ( -0.563 -0.811 0.000) 0.987 12.400 ( 1.127 1.439 0.000) 1.828 12.490 ( -6.069 -5.871 0.000) 8.444 13.121 ( -0.454 0.468 0.000) 0.652 13.135 ( -1.802 0.042 0.000) 1.802 13.159 ( 0.552 -1.467 0.000) 1.568 13.172 ( -0.140 -1.477 0.000) 1.483 13.263 ( 0.485 1.782 0.000) 1.847 13.299 ( -1.520 1.499 0.000) 2.134 13.352 ( 0.954 -2.780 0.000) 2.939 13.382 ( -1.165 -2.769 0.000) 3.004 13.636 ( 2.617 2.986 0.000) 3.970 13.647 ( 1.720 1.784 0.000) 2.478 13.774 ( 2.107 2.433 0.000) 3.218 13.791 ( 2.943 3.214 0.000) 4.358 13.857 ( -0.527 0.314 0.000) 0.614 13.895 ( -1.147 -0.167 0.000) 1.159 13.995 ( -2.842 -3.882 0.000) 4.811 14.003 ( -3.035 -3.727 0.000) 4.807 14.277 ( 1.847 1.852 0.000) 2.616 14.286 ( 0.457 0.457 0.000) 0.646 14.636 ( 5.296 5.517 0.000) 7.647 14.737 ( -1.604 -1.781 0.000) 2.396 14.805 ( -1.442 -0.537 0.000) 1.539 14.834 ( -2.244 -1.519 0.000) 2.710 14.892 ( 0.701 0.161 0.000) 0.719 14.912 ( -1.307 -1.651 0.000) 2.105 15.330 ( 0.924 0.925 0.000) 1.308 15.358 ( -1.271 -1.359 0.000) 1.860 15.459 ( -1.769 -0.742 0.000) 1.918 15.494 ( -4.243 -3.356 0.000) 5.410 15.703 ( 2.936 1.052 0.000) 3.119 15.720 ( 1.615 -0.645 0.000) 1.739 16.010 ( -2.683 -1.950 0.000) 3.317 16.015 ( -2.731 -2.479 0.000) 3.688 16.093 ( -2.419 -1.820 0.000) 3.027 16.098 ( -2.784 -2.408 0.000) 3.681 16.291 ( 0.056 0.080 0.000) 0.098 16.292 ( -0.053 -0.032 0.000) 0.062 17.564 ( 2.892 3.787 0.000) 4.765 17.611 ( -1.612 -0.454 0.000) 1.675 17.871 ( 1.773 0.227 0.000) 1.787 17.914 ( -2.234 -3.568 0.000) 4.210 18.227 ( 1.912 0.100 0.000) 1.915 18.232 ( 1.439 -0.345 0.000) 1.480 18.292 ( -0.656 2.294 0.000) 2.386 18.296 ( -0.923 2.084 0.000) 2.280 18.523 ( 3.854 3.071 0.000) 4.927 18.566 ( 0.461 -0.476 0.000) 0.662 18.636 ( 0.674 0.890 0.000) 1.116 18.675 ( -2.336 -2.334 0.000) 3.302 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 11.449 11.449 11.449) 19.830 0.748 ( 11.449 11.449 11.449) 19.830 1.168 ( 1.465 1.465 1.465) 2.537 1.198 ( -1.688 -1.688 -1.688) 2.924 1.198 ( -1.688 -1.688 -1.688) 2.924 1.287 ( 10.052 10.052 10.052) 17.410 1.496 ( 2.745 2.745 2.745) 4.754 1.522 ( 0.336 0.336 0.336) 0.582 1.522 ( 0.336 0.336 0.336) 0.582 1.652 ( 2.958 2.958 2.958) 5.123 1.700 ( -1.876 -1.876 -1.876) 3.249 1.700 ( -1.876 -1.876 -1.876) 3.249 1.911 ( 2.683 2.683 2.683) 4.647 1.958 ( -5.366 -5.366 -5.366) 9.294 1.958 ( -5.366 -5.366 -5.366) 9.294 2.105 ( -3.276 -3.276 -3.276) 5.675 2.105 ( -3.276 -3.276 -3.276) 5.675 2.224 ( -2.182 -2.182 -2.182) 3.779 2.293 ( -4.044 -4.044 -4.044) 7.005 2.413 ( 4.392 4.392 4.392) 7.608 2.462 ( -1.687 -1.687 -1.687) 2.921 2.462 ( -1.687 -1.687 -1.687) 2.921 2.485 ( -0.919 -0.919 -0.919) 1.592 2.564 ( 1.471 1.471 1.471) 2.547 2.564 ( 1.471 1.471 1.471) 2.547 2.597 ( 3.489 3.489 3.489) 6.044 2.729 ( -0.366 -0.366 -0.366) 0.634 2.729 ( -0.366 -0.366 -0.366) 0.634 2.858 ( 5.277 5.277 5.277) 9.141 2.891 ( 0.969 0.969 0.969) 1.678 2.891 ( 0.969 0.969 0.969) 1.678 2.907 ( 1.936 1.936 1.936) 3.353 2.970 ( -0.876 -0.876 -0.876) 1.517 2.970 ( -0.876 -0.876 -0.876) 1.517 3.075 ( 0.568 0.568 0.568) 0.984 3.130 ( 0.040 0.040 0.040) 0.069 3.130 ( 0.040 0.040 0.040) 0.069 3.215 ( 0.624 0.624 0.624) 1.081 3.215 ( 0.624 0.624 0.624) 1.081 3.250 ( 0.593 0.593 0.593) 1.028 3.329 ( -1.962 -1.962 -1.962) 3.398 3.329 ( -1.962 -1.962 -1.962) 3.398 3.356 ( -3.102 -3.102 -3.102) 5.373 3.520 ( -2.418 -2.418 -2.418) 4.188 3.520 ( -2.418 -2.418 -2.418) 4.188 3.724 ( 0.983 0.983 0.983) 1.703 3.730 ( 0.493 0.493 0.493) 0.853 3.730 ( 0.493 0.493 0.493) 0.853 3.901 ( 1.555 1.555 1.555) 2.694 3.906 ( 2.043 2.043 2.043) 3.539 3.906 ( 2.043 2.043 2.043) 3.539 4.006 ( -0.578 -0.578 -0.578) 1.001 4.201 ( -0.124 -0.124 -0.124) 0.215 4.201 ( -0.124 -0.124 -0.124) 0.215 4.285 ( -1.021 -1.021 -1.021) 1.768 4.363 ( -0.588 -0.588 -0.588) 1.019 4.363 ( -0.588 -0.588 -0.588) 1.019 4.435 ( -0.923 -0.923 -0.923) 1.599 4.553 ( 1.121 1.121 1.121) 1.942 4.553 ( 1.121 1.121 1.121) 1.942 4.558 ( 2.169 2.169 2.169) 3.757 4.735 ( 1.134 1.134 1.134) 1.964 4.735 ( 1.134 1.134 1.134) 1.964 4.782 ( -1.747 -1.747 -1.747) 3.026 4.877 ( 1.565 1.565 1.565) 2.711 5.005 ( 2.804 2.804 2.804) 4.856 5.005 ( 2.804 2.804 2.804) 4.856 5.258 ( -0.072 -0.072 -0.072) 0.124 5.258 ( -0.072 -0.072 -0.072) 0.124 5.362 ( 2.372 2.372 2.372) 4.108 5.412 ( 0.023 0.023 0.023) 0.040 5.412 ( 0.023 0.023 0.023) 0.040 5.583 ( -3.071 -3.071 -3.071) 5.319 5.654 ( -1.805 -1.805 -1.805) 3.127 5.654 ( -1.805 -1.805 -1.805) 3.127 5.719 ( 2.665 2.665 2.665) 4.615 5.748 ( -5.519 -5.519 -5.519) 9.559 5.748 ( -5.519 -5.519 -5.519) 9.559 5.968 ( -7.733 -7.733 -7.733) 13.394 6.278 ( -5.733 -5.733 -5.733) 9.929 6.278 ( -5.733 -5.733 -5.733) 9.929 6.685 ( -1.696 -1.696 -1.696) 2.938 6.685 ( -1.696 -1.696 -1.696) 2.938 6.780 ( -1.799 -1.799 -1.799) 3.116 6.914 ( 4.795 4.795 4.795) 8.305 7.031 ( 3.262 3.262 3.262) 5.651 7.031 ( 3.262 3.262 3.262) 5.651 7.141 ( 1.558 1.558 1.558) 2.699 7.141 ( 1.558 1.558 1.558) 2.699 7.227 ( 3.760 3.760 3.760) 6.512 7.269 ( 3.064 3.064 3.064) 5.308 7.376 ( 3.972 3.972 3.972) 6.880 7.376 ( 3.972 3.972 3.972) 6.880 7.624 ( -1.308 -1.308 -1.308) 2.266 7.624 ( -1.308 -1.308 -1.308) 2.266 7.789 ( -3.543 -3.543 -3.543) 6.136 7.789 ( -3.543 -3.543 -3.543) 6.136 8.022 ( -1.143 -1.143 -1.143) 1.979 8.099 ( -3.127 -3.127 -3.127) 5.417 8.099 ( -3.127 -3.127 -3.127) 5.417 8.268 ( -4.645 -4.645 -4.645) 8.045 8.330 ( -3.652 -3.652 -3.652) 6.325 8.628 ( 5.015 5.015 5.015) 8.687 8.628 ( 5.015 5.015 5.015) 8.687 8.788 ( 5.528 5.528 5.528) 9.575 8.788 ( 5.528 5.528 5.528) 9.575 8.903 ( 1.106 1.106 1.106) 1.916 9.096 ( -1.076 -1.076 -1.076) 1.865 10.933 ( -1.126 -1.126 -1.126) 1.950 10.933 ( -1.126 -1.126 -1.126) 1.950 10.940 ( -1.200 -1.200 -1.200) 2.079 10.967 ( -0.528 -0.528 -0.528) 0.914 10.984 ( -0.403 -0.403 -0.403) 0.698 10.984 ( -0.403 -0.403 -0.403) 0.698 11.184 ( 2.411 2.411 2.411) 4.176 11.184 ( 2.411 2.411 2.411) 4.176 11.270 ( 0.754 0.754 0.754) 1.305 11.270 ( 0.754 0.754 0.754) 1.305 11.295 ( 2.290 2.290 2.290) 3.966 11.362 ( 3.141 3.141 3.141) 5.440 11.482 ( 0.731 0.731 0.731) 1.267 11.569 ( -0.867 -0.867 -0.867) 1.502 11.569 ( -0.867 -0.867 -0.867) 1.502 11.638 ( -0.595 -0.595 -0.595) 1.031 11.638 ( -0.595 -0.595 -0.595) 1.031 11.666 ( -0.749 -0.749 -0.749) 1.297 11.863 ( 1.944 1.944 1.944) 3.367 11.873 ( 3.991 3.991 3.991) 6.913 11.873 ( 3.991 3.991 3.991) 6.913 12.283 ( 0.349 0.349 0.349) 0.604 12.283 ( 0.349 0.349 0.349) 0.604 12.684 ( -5.327 -5.327 -5.327) 9.226 13.167 ( -0.757 -0.757 -0.757) 1.311 13.167 ( -0.757 -0.757 -0.757) 1.311 13.201 ( -0.160 -0.160 -0.160) 0.278 13.228 ( -1.755 -1.755 -1.755) 3.040 13.228 ( -1.755 -1.755 -1.755) 3.040 13.344 ( -0.875 -0.875 -0.875) 1.515 13.421 ( 0.382 0.382 0.382) 0.662 13.421 ( 0.382 0.382 0.382) 0.662 13.505 ( 1.270 1.270 1.270) 2.199 13.505 ( 1.270 1.270 1.270) 2.199 13.602 ( 4.768 4.768 4.768) 8.258 13.782 ( 2.947 2.947 2.947) 5.105 13.858 ( 0.165 0.165 0.165) 0.286 13.858 ( 0.165 0.165 0.165) 0.286 14.116 ( 6.052 6.052 6.052) 10.482 14.137 ( -3.493 -3.493 -3.493) 6.051 14.137 ( -3.493 -3.493 -3.493) 6.051 14.264 ( 0.495 0.495 0.495) 0.858 14.559 ( -0.204 -0.204 -0.204) 0.354 14.828 ( -1.143 -1.143 -1.143) 1.979 14.828 ( -1.143 -1.143 -1.143) 1.979 14.862 ( 0.243 0.243 0.243) 0.421 14.862 ( 0.243 0.243 0.243) 0.421 14.982 ( -2.239 -2.239 -2.239) 3.877 15.314 ( 0.100 0.100 0.100) 0.173 15.471 ( -1.691 -1.691 -1.691) 2.930 15.471 ( -1.691 -1.691 -1.691) 2.930 15.566 ( 0.615 0.615 0.615) 1.065 15.662 ( -1.425 -1.425 -1.425) 2.468 15.662 ( -1.425 -1.425 -1.425) 2.468 16.117 ( -3.662 -3.662 -3.662) 6.342 16.179 ( -2.245 -2.245 -2.245) 3.889 16.179 ( -2.245 -2.245 -2.245) 3.889 16.230 ( -2.294 -2.294 -2.294) 3.973 16.230 ( -2.294 -2.294 -2.294) 3.973 16.246 ( -1.729 -1.729 -1.729) 2.994 17.464 ( 4.268 4.268 4.268) 7.392 17.762 ( -0.552 -0.552 -0.552) 0.956 17.762 ( -0.552 -0.552 -0.552) 0.956 18.079 ( -1.298 -1.298 -1.298) 2.248 18.079 ( -1.298 -1.298 -1.298) 2.248 18.174 ( -0.392 -0.392 -0.392) 0.679 18.313 ( 2.508 2.508 2.508) 4.345 18.340 ( 3.645 3.645 3.645) 6.314 18.340 ( 3.645 3.645 3.645) 6.314 18.573 ( 0.650 0.650 0.650) 1.126 18.573 ( 0.650 0.650 0.650) 1.126 18.745 ( -1.794 -1.794 -1.794) 3.108 ======================= Grid point 32 (9/11) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 0.768 10.307 1.442) 10.436 0.969 ( 10.379 0.880 13.925) 17.389 1.052 ( -4.277 13.177 3.215) 14.222 1.136 ( -2.705 -3.370 2.232) 4.864 1.317 ( 6.469 0.091 -1.204) 6.580 1.334 ( -6.482 1.255 4.072) 7.757 1.460 ( -3.159 1.963 -1.005) 3.853 1.565 ( -1.831 4.157 -0.135) 4.544 1.595 ( -0.890 -1.580 2.075) 2.755 1.692 ( 4.202 -1.089 -1.841) 4.715 1.731 ( 8.808 2.768 6.116) 11.075 1.778 ( 1.890 -4.871 -1.517) 5.441 1.829 ( 0.508 0.626 -5.781) 5.837 1.932 ( -1.498 -5.177 -5.842) 7.949 1.989 ( -1.889 -2.631 -2.787) 4.273 2.025 ( 5.703 -4.052 -0.187) 6.998 2.095 ( 0.450 -4.556 -0.557) 4.612 2.167 ( -1.532 1.114 0.232) 1.908 2.265 ( -0.226 -2.169 -4.351) 4.867 2.315 ( -8.732 0.254 1.561) 8.874 2.441 ( -1.246 -1.373 -1.792) 2.579 2.502 ( 3.068 3.741 1.915) 5.203 2.517 ( 0.753 0.788 -0.752) 1.324 2.547 ( -1.510 2.173 0.789) 2.761 2.593 ( 3.350 1.211 -2.473) 4.336 2.669 ( 1.036 -0.924 0.756) 1.580 2.716 ( -0.079 0.184 -0.986) 1.006 2.772 ( 3.360 -1.334 0.945) 3.737 2.830 ( -4.035 0.229 0.221) 4.048 2.860 ( -2.895 -0.588 0.864) 3.078 2.921 ( 0.113 3.660 3.298) 4.928 2.940 ( 1.847 -0.178 0.554) 1.936 2.986 ( 0.365 0.176 -1.345) 1.405 2.996 ( 0.611 -0.038 -0.390) 0.725 3.082 ( -0.108 0.862 3.090) 3.210 3.128 ( 2.929 2.716 3.190) 5.112 3.163 ( -0.079 -2.063 -0.890) 2.248 3.212 ( -1.023 1.321 2.654) 3.137 3.224 ( -1.872 3.611 4.238) 5.874 3.228 ( 0.900 0.122 0.113) 0.915 3.257 ( -1.158 -0.676 -1.245) 1.830 3.309 ( -1.253 -0.523 -1.464) 1.997 3.339 ( -0.600 0.892 2.359) 2.593 3.439 ( -0.864 -0.074 1.831) 2.026 3.508 ( -2.075 -1.030 -6.710) 7.099 3.677 ( -1.973 2.373 0.978) 3.237 3.743 ( 1.285 0.744 1.020) 1.801 3.805 ( 3.079 -3.211 0.901) 4.539 3.860 ( -2.427 1.777 2.313) 3.794 3.903 ( -1.591 -1.735 -1.131) 2.612 4.016 ( 5.290 -0.968 -1.181) 5.506 4.044 ( 4.447 -0.209 -3.680) 5.776 4.130 ( -3.721 2.077 0.023) 4.261 4.179 ( -6.069 -0.657 -1.987) 6.420 4.280 ( 2.143 -4.306 -2.029) 5.220 4.315 ( -1.567 0.444 2.595) 3.063 4.395 ( 1.223 3.609 1.312) 4.030 4.447 ( 0.649 3.222 2.599) 4.190 4.556 ( 1.521 -1.673 2.575) 3.427 4.589 ( 0.130 0.703 1.129) 1.336 4.618 ( 2.765 1.881 0.143) 3.347 4.677 ( -2.772 3.163 0.750) 4.272 4.753 ( -0.738 -3.292 -2.330) 4.100 4.818 ( 2.416 -1.484 -1.214) 3.085 4.932 ( 3.537 2.219 2.530) 4.882 4.991 ( -1.581 2.376 3.242) 4.319 5.129 ( 6.156 0.742 -0.219) 6.204 5.192 ( -2.398 -1.700 -0.455) 2.975 5.315 ( -0.173 -1.320 -0.815) 1.561 5.351 ( -0.504 3.804 1.283) 4.046 5.373 ( -0.679 -3.193 -3.397) 4.711 5.478 ( -7.614 -1.447 -0.701) 7.782 5.496 ( 2.424 -2.458 -1.069) 3.614 5.546 ( -0.827 1.188 0.116) 1.452 5.628 ( -1.419 1.234 -0.993) 2.126 5.636 ( -2.249 -0.389 0.375) 2.313 5.764 ( 1.387 -9.786 -8.488) 13.028 5.790 ( 1.469 -4.415 -4.725) 6.631 5.871 ( 1.617 -3.074 -2.333) 4.184 6.034 ( -11.413 -0.186 -0.334) 11.419 6.304 ( 1.103 -9.413 -9.101) 13.140 6.603 ( -2.608 -0.659 -1.654) 3.158 6.680 ( -0.803 -2.414 -0.530) 2.599 6.777 ( 0.523 -3.119 -2.987) 4.351 6.988 ( 2.395 6.589 6.639) 9.655 7.020 ( -0.594 6.253 5.665) 8.459 7.116 ( 0.700 -2.271 -2.432) 3.400 7.159 ( 2.875 1.112 1.570) 3.459 7.193 ( 0.821 -1.364 -0.110) 1.596 7.295 ( 2.728 3.651 3.354) 5.659 7.322 ( 1.103 4.843 3.660) 6.169 7.417 ( 5.872 3.700 3.204) 7.644 7.502 ( -3.862 4.949 0.315) 6.286 7.557 ( 2.916 1.488 0.827) 3.377 7.603 ( -6.518 0.176 1.369) 6.663 7.653 ( 1.571 -1.411 1.590) 2.644 7.790 ( 0.261 -3.163 0.315) 3.189 7.880 ( -9.545 2.799 0.845) 9.983 8.077 ( 2.506 -7.512 -2.798) 8.399 8.129 ( 0.118 -6.356 -9.195) 11.179 8.204 ( -1.979 -4.424 -5.014) 6.973 8.301 ( 0.261 -4.073 -8.173) 9.136 8.674 ( 1.356 3.508 5.859) 6.962 8.763 ( 5.918 4.080 2.777) 7.706 8.837 ( 0.936 6.637 5.790) 8.857 8.878 ( -2.426 2.146 4.063) 5.196 8.942 ( 6.742 3.431 3.317) 8.260 9.049 ( -3.889 1.440 1.558) 4.430 10.910 ( -0.515 -0.669 -0.839) 1.190 10.915 ( -0.623 -1.180 -0.528) 1.435 10.929 ( -0.273 -1.109 -1.844) 2.169 10.965 ( -0.018 -0.437 -0.597) 0.740 10.977 ( -0.067 -0.784 -0.711) 1.061 10.984 ( -0.025 -0.772 -0.585) 0.969 11.191 ( 1.146 1.367 4.097) 4.469 11.227 ( -2.042 0.688 3.520) 4.127 11.266 ( 2.207 3.256 -0.206) 3.939 11.286 ( -0.235 3.462 0.312) 3.484 11.372 ( 3.001 -0.467 0.530) 3.083 11.424 ( 2.255 1.938 2.148) 3.668 11.501 ( 1.133 0.680 0.706) 1.498 11.529 ( -1.672 0.507 0.596) 1.846 11.579 ( 0.370 -1.399 -1.732) 2.257 11.616 ( -0.504 -0.004 -1.378) 1.468 11.650 ( 0.366 -1.971 -0.350) 2.035 11.665 ( 0.183 -1.299 -1.375) 1.901 11.876 ( 0.074 4.976 5.361) 7.315 11.879 ( 0.131 4.924 4.442) 6.632 12.035 ( 8.181 2.204 2.126) 8.735 12.183 ( -6.484 2.287 2.131) 7.198 12.404 ( 7.297 -3.108 -2.917) 8.451 12.553 ( -7.426 -4.197 -4.076) 9.454 13.139 ( -1.406 -0.328 1.544) 2.114 13.155 ( -0.354 1.279 1.280) 1.844 13.165 ( -0.670 2.239 0.051) 2.338 13.197 ( -1.197 0.801 -0.021) 1.440 13.225 ( -0.873 -2.434 -0.692) 2.677 13.279 ( -2.322 0.129 0.504) 2.380 13.431 ( 1.285 -0.892 -2.925) 3.317 13.475 ( 2.546 -0.943 -1.494) 3.099 13.502 ( 0.003 0.303 -0.902) 0.952 13.588 ( 2.179 -2.105 0.401) 3.056 13.684 ( 2.868 4.275 4.303) 6.710 13.797 ( -0.919 3.834 3.848) 5.510 13.884 ( 2.140 -1.289 -1.057) 2.713 13.896 ( 3.823 -0.785 -0.439) 3.928 14.042 ( -5.064 -2.563 -2.614) 6.248 14.054 ( -3.981 -2.255 -2.896) 5.415 14.233 ( 3.526 1.706 1.774) 4.300 14.286 ( 1.445 1.509 1.499) 2.571 14.586 ( 4.278 1.732 1.906) 4.993 14.728 ( -7.558 1.525 1.491) 7.853 14.833 ( 0.186 -1.502 -1.023) 1.827 14.856 ( -0.201 -0.128 0.290) 0.375 14.890 ( 1.851 -0.714 -1.113) 2.275 14.932 ( -2.328 -1.488 -1.650) 3.218 15.323 ( 1.059 0.138 0.148) 1.078 15.370 ( -3.958 0.450 0.368) 4.001 15.506 ( 1.568 -3.980 -2.836) 5.132 15.587 ( 0.209 -2.532 0.900) 2.696 15.625 ( -0.036 -1.113 -4.850) 4.976 15.675 ( 0.720 -1.525 -3.443) 3.834 16.014 ( -4.584 -1.559 -1.499) 5.068 16.060 ( -4.498 0.699 0.700) 4.605 16.176 ( -0.657 -4.028 -3.332) 5.269 16.192 ( 0.061 -3.955 -2.961) 4.941 16.228 ( -0.046 -3.392 -3.659) 4.990 16.236 ( -0.047 -2.328 -2.836) 3.670 17.542 ( 3.977 4.961 5.488) 8.399 17.637 ( -5.780 3.944 4.791) 8.480 17.876 ( 5.812 -1.831 -3.003) 6.793 17.986 ( -4.858 -0.664 -1.825) 5.232 18.124 ( 2.123 -2.351 -2.234) 3.876 18.160 ( -1.334 -1.269 -1.497) 2.373 18.342 ( 0.830 3.409 4.842) 5.980 18.355 ( 0.576 3.590 4.874) 6.081 18.461 ( 4.909 1.871 0.921) 5.333 18.539 ( -2.443 1.830 1.060) 3.231 18.638 ( 3.465 -1.343 -1.235) 3.916 18.699 ( -2.679 -1.639 -1.657) 3.551 ======================= Grid point 37 (10/11) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.546 -4.786 10.965) 11.976 0.999 ( -2.795 4.521 6.635) 8.501 1.162 ( 2.037 0.770 -6.119) 6.495 1.224 ( 5.819 -3.476 4.774) 8.291 1.278 ( -1.248 7.969 9.846) 12.728 1.395 ( -0.997 0.548 5.587) 5.701 1.456 ( 1.799 -2.054 7.436) 7.921 1.559 ( -4.319 -2.166 -2.329) 5.364 1.577 ( -2.772 -1.982 -0.002) 3.408 1.706 ( 3.494 5.023 -1.683) 6.346 1.754 ( 1.294 -0.030 -0.137) 1.302 1.772 ( 0.461 -4.234 -0.017) 4.259 1.859 ( 1.574 -2.822 -5.323) 6.227 1.922 ( -2.466 0.801 1.391) 2.943 1.968 ( 2.943 -1.373 -1.033) 3.407 1.981 ( 0.000 10.155 0.197) 10.156 2.063 ( 3.170 4.040 -10.604) 11.782 2.188 ( 0.246 1.012 3.434) 3.589 2.258 ( 1.567 1.904 -6.058) 6.541 2.323 ( -1.348 -8.678 -3.411) 9.422 2.347 ( -5.008 2.340 -2.952) 6.266 2.483 ( 0.189 -5.225 0.377) 5.242 2.561 ( 1.526 -0.481 2.030) 2.584 2.569 ( 1.459 2.087 -0.306) 2.565 2.581 ( -0.191 0.978 1.416) 1.731 2.663 ( -0.504 -1.757 5.155) 5.470 2.746 ( 2.227 -0.255 0.132) 2.246 2.798 ( 1.288 3.896 -3.699) 5.525 2.828 ( -1.293 1.681 -0.493) 2.177 2.858 ( -0.310 -0.218 -0.598) 0.709 2.914 ( -0.787 -3.564 -1.988) 4.156 2.948 ( -1.771 -1.069 -3.212) 3.820 2.975 ( 1.225 0.261 -1.050) 1.635 3.010 ( -0.126 1.864 3.557) 4.018 3.102 ( -1.437 -1.385 0.894) 2.186 3.117 ( -1.060 1.579 0.208) 1.913 3.199 ( -0.041 0.373 0.509) 0.633 3.218 ( 1.998 -1.260 -1.192) 2.646 3.237 ( -1.597 0.336 0.389) 1.678 3.241 ( -0.005 -0.364 -1.516) 1.559 3.293 ( 0.820 3.063 4.305) 5.347 3.319 ( 2.300 2.805 7.335) 8.183 3.374 ( 1.606 1.382 6.581) 6.914 3.397 ( 0.232 -1.603 5.730) 5.954 3.484 ( -1.292 -2.800 -2.991) 4.296 3.695 ( 0.932 -0.039 4.266) 4.367 3.743 ( 0.409 -1.002 1.234) 1.641 3.814 ( -4.348 -2.021 2.423) 5.373 3.838 ( 1.277 6.083 -4.509) 7.679 3.944 ( 2.235 -1.074 -3.814) 4.550 3.976 ( -0.872 0.596 -4.816) 4.931 4.005 ( -0.389 -3.852 -1.219) 4.059 4.114 ( -0.981 -0.841 -1.426) 1.925 4.144 ( -2.085 -3.427 -2.473) 4.712 4.228 ( -1.604 -0.490 -5.701) 5.942 4.380 ( 3.004 4.067 3.848) 6.354 4.454 ( 3.887 2.406 1.292) 4.750 4.502 ( 2.467 0.244 4.910) 5.500 4.544 ( -2.465 0.748 3.704) 4.511 4.578 ( -3.897 -1.395 1.432) 4.380 4.658 ( 3.873 1.718 -0.487) 4.265 4.707 ( 1.905 -0.982 -1.403) 2.561 4.723 ( -1.257 0.706 0.509) 1.529 4.790 ( -1.271 -0.770 -1.118) 1.860 4.995 ( 3.351 3.376 2.563) 5.403 5.029 ( -0.059 1.185 2.668) 2.920 5.154 ( 2.910 1.905 -3.529) 4.955 5.184 ( -0.738 0.142 -2.935) 3.029 5.278 ( -4.103 -2.406 -4.926) 6.848 5.279 ( -0.688 -2.988 -4.377) 5.344 5.350 ( -7.373 -6.772 0.444) 10.021 5.419 ( 2.286 -0.974 5.506) 6.041 5.505 ( 0.532 4.144 1.835) 4.563 5.583 ( 1.583 -0.958 1.539) 2.407 5.594 ( -0.991 -0.270 0.551) 1.166 5.626 ( -0.746 -1.383 2.027) 2.565 5.664 ( -2.341 -1.091 -9.197) 9.552 5.690 ( -2.596 -2.554 -9.940) 10.586 5.906 ( 4.077 4.124 0.069) 5.800 5.999 ( -3.994 -4.073 0.238) 5.709 6.171 ( -3.041 -2.849 -9.431) 10.310 6.516 ( -3.434 -3.452 6.592) 8.196 6.715 ( 1.062 1.079 -5.990) 6.178 6.734 ( -0.801 -0.297 -5.357) 5.425 7.044 ( -1.520 -2.223 -3.013) 4.041 7.099 ( 2.545 2.933 6.554) 7.618 7.105 ( 1.625 2.152 4.449) 5.202 7.162 ( -0.800 -0.465 -6.306) 6.373 7.206 ( 1.229 1.187 2.832) 3.307 7.359 ( 3.035 2.566 3.573) 5.344 7.433 ( 4.868 -0.855 5.852) 7.659 7.461 ( 1.199 7.486 7.105) 10.390 7.516 ( 0.064 -3.302 5.045) 6.029 7.590 ( 1.706 1.901 1.102) 2.782 7.619 ( -0.921 0.743 0.237) 1.207 7.691 ( 3.666 -2.448 1.530) 4.666 7.698 ( -5.824 0.683 2.966) 6.572 7.855 ( -4.988 -4.153 2.295) 6.884 8.006 ( 1.463 -0.453 -9.065) 9.193 8.074 ( -3.960 1.196 -7.895) 8.913 8.122 ( -1.391 -3.231 -6.678) 7.548 8.206 ( -0.767 -3.813 -6.661) 7.713 8.745 ( 1.296 2.200 4.776) 5.416 8.835 ( 3.580 3.193 0.060) 4.797 8.882 ( -0.611 -1.239 0.256) 1.405 8.941 ( 2.148 2.724 8.690) 9.356 9.021 ( 3.418 3.508 3.190) 5.845 9.069 ( -0.228 -0.022 2.916) 2.924 10.892 ( -0.612 -0.585 -0.464) 0.966 10.899 ( -0.537 -0.385 -0.542) 0.855 10.915 ( -0.109 -0.395 -2.459) 2.493 10.961 ( -0.162 0.075 -0.568) 0.596 10.966 ( -0.014 -0.336 -0.413) 0.533 10.977 ( -0.303 -0.147 -1.161) 1.208 11.207 ( -0.150 0.600 5.757) 5.790 11.221 ( -1.327 -0.693 5.392) 5.596 11.316 ( 2.122 1.497 -1.630) 3.066 11.347 ( 2.319 0.575 -2.424) 3.404 11.384 ( 0.884 1.879 0.862) 2.248 11.464 ( 1.475 1.500 2.314) 3.127 11.518 ( 0.891 0.985 0.597) 1.456 11.535 ( -0.269 -0.337 0.588) 0.730 11.554 ( -0.537 -0.549 -0.338) 0.839 11.594 ( -0.474 -1.025 1.318) 1.736 11.649 ( -0.200 0.453 -2.813) 2.856 11.659 ( 0.310 0.133 -2.968) 2.987 11.934 ( 1.242 1.327 7.116) 7.345 11.944 ( 1.247 1.138 7.569) 7.755 12.122 ( 6.043 5.962 -0.416) 8.499 12.217 ( -1.259 -1.346 0.807) 2.012 12.362 ( 1.144 1.243 -3.770) 4.131 12.450 ( -5.819 -5.721 -3.738) 8.976 13.143 ( -0.744 0.609 2.312) 2.504 13.168 ( 0.629 -0.115 2.351) 2.436 13.169 ( 0.091 -0.437 0.721) 0.848 13.189 ( -0.267 -1.113 2.263) 2.536 13.240 ( 1.019 3.132 -1.113) 3.477 13.300 ( 0.295 -0.833 -0.263) 0.923 13.356 ( -2.451 -2.481 0.897) 3.601 13.442 ( -0.851 -2.171 3.973) 4.607 13.510 ( 1.070 1.322 -6.770) 6.980 13.639 ( 2.150 2.918 -7.475) 8.307 13.751 ( 2.180 2.176 4.380) 5.355 13.851 ( 1.149 -0.348 1.039) 1.588 13.855 ( -0.867 0.409 -0.196) 0.978 13.901 ( 1.047 1.896 0.587) 2.244 13.981 ( -3.545 -2.683 -1.317) 4.637 13.990 ( -2.045 -3.598 -1.365) 4.358 14.259 ( 0.752 0.777 -0.087) 1.085 14.316 ( 0.958 0.933 1.437) 1.963 14.655 ( 5.041 5.172 1.993) 7.492 14.748 ( -1.339 -1.759 1.033) 2.440 14.797 ( -1.519 -0.651 -0.738) 1.810 14.845 ( -1.262 -1.123 0.861) 1.896 14.882 ( 0.345 0.239 -0.974) 1.061 14.899 ( -1.135 -1.434 -1.233) 2.206 15.335 ( 1.214 1.232 0.581) 1.824 15.370 ( -1.273 -1.407 1.178) 2.233 15.442 ( -1.324 -0.917 -1.415) 2.144 15.510 ( -4.184 -3.113 1.368) 5.391 15.638 ( 2.219 0.404 -5.500) 5.944 15.654 ( 0.340 -0.095 -5.788) 5.798 15.970 ( -2.770 -2.518 -2.210) 4.347 16.052 ( -2.118 -1.836 1.740) 3.299 16.084 ( -2.750 -2.530 -0.455) 3.764 16.106 ( -1.824 -1.661 0.111) 2.469 16.203 ( -0.269 -0.332 -7.257) 7.269 16.227 ( 0.171 0.072 -5.551) 5.554 17.634 ( 3.415 3.877 5.946) 7.877 17.684 ( -1.119 -0.435 6.475) 6.586 17.865 ( 2.560 1.617 -0.832) 3.140 17.938 ( -2.574 -3.416 1.863) 4.665 18.114 ( 0.578 0.823 -6.837) 6.911 18.137 ( -1.329 -1.207 -5.245) 5.544 18.394 ( 0.928 1.648 5.696) 6.002 18.403 ( 0.764 1.076 6.068) 6.210 18.514 ( 3.170 2.804 -0.647) 4.282 18.567 ( 0.323 -0.251 0.423) 0.588 18.623 ( 0.637 0.834 -1.258) 1.638 18.660 ( -2.171 -2.174 -1.375) 3.366 ======================= Grid point 62 (11/11) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -1.061 -1.061 -1.061) 1.837 1.019 ( -0.875 -0.875 -0.875) 1.515 1.019 ( -0.875 -0.875 -0.875) 1.515 1.317 ( -0.304 -0.304 -0.304) 0.526 1.317 ( -0.304 -0.304 -0.304) 0.526 1.565 ( 1.678 1.678 1.678) 2.906 1.600 ( 5.598 5.598 5.598) 9.696 1.600 ( 5.598 5.598 5.598) 9.696 1.689 ( 2.814 2.814 2.814) 4.873 1.689 ( 2.814 2.814 2.814) 4.873 1.751 ( 0.308 0.308 0.308) 0.534 1.790 ( -0.545 -0.545 -0.545) 0.945 1.790 ( -0.545 -0.545 -0.545) 0.945 1.826 ( -2.134 -2.134 -2.134) 3.696 2.009 ( 1.186 1.186 1.186) 2.055 2.009 ( 1.186 1.186 1.186) 2.055 2.023 ( 5.354 5.354 5.354) 9.274 2.101 ( -2.110 -2.110 -2.110) 3.655 2.233 ( -5.975 -5.975 -5.975) 10.349 2.233 ( -5.975 -5.975 -5.975) 10.349 2.272 ( 2.139 2.139 2.139) 3.704 2.495 ( 1.264 1.264 1.264) 2.189 2.569 ( -1.235 -1.235 -1.235) 2.139 2.569 ( -1.235 -1.235 -1.235) 2.139 2.580 ( -0.273 -0.273 -0.273) 0.473 2.762 ( 1.472 1.472 1.472) 2.550 2.763 ( 0.960 0.960 0.960) 1.663 2.763 ( 0.960 0.960 0.960) 1.663 2.815 ( -1.002 -1.002 -1.002) 1.736 2.815 ( -1.002 -1.002 -1.002) 1.736 2.872 ( -2.630 -2.630 -2.630) 4.555 2.872 ( -2.630 -2.630 -2.630) 4.555 2.995 ( 2.892 2.892 2.892) 5.010 3.083 ( 1.877 1.877 1.877) 3.250 3.121 ( -0.310 -0.310 -0.310) 0.536 3.121 ( -0.310 -0.310 -0.310) 0.536 3.190 ( -1.206 -1.206 -1.206) 2.090 3.190 ( -1.206 -1.206 -1.206) 2.090 3.194 ( -0.417 -0.417 -0.417) 0.723 3.252 ( 0.709 0.709 0.709) 1.227 3.378 ( 0.973 0.973 0.973) 1.685 3.378 ( 0.973 0.973 0.973) 1.685 3.470 ( 5.565 5.565 5.565) 9.639 3.515 ( 2.747 2.747 2.747) 4.757 3.515 ( 2.747 2.747 2.747) 4.757 3.765 ( 1.291 1.291 1.291) 2.235 3.773 ( 0.777 0.777 0.777) 1.346 3.773 ( 0.777 0.777 0.777) 1.346 3.830 ( -2.198 -2.198 -2.198) 3.808 3.872 ( -2.068 -2.068 -2.068) 3.581 3.872 ( -2.068 -2.068 -2.068) 3.581 3.942 ( -5.163 -5.163 -5.163) 8.943 4.085 ( 0.046 0.046 0.046) 0.080 4.128 ( -1.900 -1.900 -1.900) 3.290 4.128 ( -1.900 -1.900 -1.900) 3.290 4.471 ( 2.723 2.723 2.723) 4.716 4.471 ( 2.723 2.723 2.723) 4.716 4.557 ( -1.374 -1.374 -1.374) 2.380 4.606 ( 1.116 1.116 1.116) 1.932 4.617 ( 0.771 0.771 0.771) 1.335 4.617 ( 0.771 0.771 0.771) 1.335 4.711 ( 1.589 1.589 1.589) 2.753 4.753 ( -0.459 -0.459 -0.459) 0.795 4.753 ( -0.459 -0.459 -0.459) 0.795 5.073 ( 4.526 4.526 4.526) 7.840 5.083 ( 0.201 0.201 0.201) 0.348 5.083 ( 0.201 0.201 0.201) 0.348 5.165 ( -4.674 -4.674 -4.674) 8.095 5.193 ( -0.319 -0.319 -0.319) 0.553 5.193 ( -0.319 -0.319 -0.319) 0.553 5.364 ( -4.979 -4.979 -4.979) 8.625 5.364 ( -4.979 -4.979 -4.979) 8.625 5.448 ( -7.599 -7.599 -7.599) 13.162 5.539 ( 2.446 2.446 2.446) 4.237 5.539 ( 2.446 2.446 2.446) 4.237 5.663 ( 2.274 2.274 2.274) 3.940 5.676 ( 1.083 1.083 1.083) 1.876 5.676 ( 1.083 1.083 1.083) 1.876 5.921 ( 1.957 1.957 1.957) 3.389 6.005 ( -3.215 -3.215 -3.215) 5.568 6.005 ( -3.215 -3.215 -3.215) 5.568 6.621 ( 0.110 0.110 0.110) 0.190 6.621 ( 0.110 0.110 0.110) 0.190 6.655 ( -1.630 -1.630 -1.630) 2.824 6.973 ( -4.049 -4.049 -4.049) 7.013 6.973 ( -4.049 -4.049 -4.049) 7.013 7.223 ( 4.155 4.155 4.155) 7.196 7.251 ( 2.402 2.402 2.402) 4.160 7.251 ( 2.402 2.402 2.402) 4.160 7.458 ( 4.958 4.958 4.958) 8.588 7.568 ( 2.300 2.300 2.300) 3.984 7.568 ( 2.300 2.300 2.300) 3.984 7.576 ( 5.803 5.803 5.803) 10.051 7.611 ( 0.535 0.535 0.535) 0.927 7.611 ( 0.535 0.535 0.535) 0.927 7.724 ( -0.399 -0.399 -0.399) 0.691 7.724 ( -0.399 -0.399 -0.399) 0.691 7.808 ( -6.096 -6.096 -6.096) 10.559 7.935 ( -1.771 -1.771 -1.771) 3.067 7.935 ( -1.771 -1.771 -1.771) 3.067 7.993 ( -2.961 -2.961 -2.961) 5.129 8.082 ( -4.865 -4.865 -4.865) 8.426 8.838 ( 1.885 1.885 1.885) 3.265 8.838 ( 1.885 1.885 1.885) 3.265 8.878 ( -0.752 -0.752 -0.752) 1.302 9.077 ( 3.037 3.037 3.037) 5.260 9.077 ( 3.037 3.037 3.037) 5.260 9.111 ( 0.733 0.733 0.733) 1.269 10.885 ( -0.425 -0.425 -0.425) 0.736 10.885 ( -0.425 -0.425 -0.425) 0.736 10.886 ( -0.510 -0.510 -0.510) 0.884 10.955 ( -0.015 -0.015 -0.015) 0.026 10.960 ( -0.336 -0.336 -0.336) 0.583 10.960 ( -0.336 -0.336 -0.336) 0.583 11.293 ( 0.863 0.863 0.863) 1.494 11.293 ( 0.863 0.863 0.863) 1.494 11.307 ( 0.545 0.545 0.545) 0.944 11.307 ( 0.545 0.545 0.545) 0.944 11.406 ( 1.087 1.087 1.087) 1.883 11.500 ( 1.185 1.185 1.185) 2.053 11.532 ( 0.752 0.752 0.752) 1.303 11.546 ( -0.085 -0.085 -0.085) 0.147 11.546 ( -0.085 -0.085 -0.085) 0.147 11.614 ( -0.191 -0.191 -0.191) 0.331 11.614 ( -0.191 -0.191 -0.191) 0.331 11.622 ( -0.605 -0.605 -0.605) 1.049 12.054 ( 4.349 4.349 4.349) 7.533 12.106 ( 3.393 3.393 3.393) 5.878 12.106 ( 3.393 3.393 3.393) 5.878 12.258 ( -1.417 -1.417 -1.417) 2.454 12.258 ( -1.417 -1.417 -1.417) 2.454 12.355 ( -5.452 -5.452 -5.452) 9.443 13.193 ( 1.885 1.885 1.885) 3.265 13.193 ( 1.885 1.885 1.885) 3.265 13.223 ( 0.841 0.841 0.841) 1.457 13.231 ( 1.579 1.579 1.579) 2.734 13.231 ( 1.579 1.579 1.579) 2.734 13.289 ( -0.982 -0.982 -0.982) 1.701 13.376 ( -2.201 -2.201 -2.201) 3.812 13.376 ( -2.201 -2.201 -2.201) 3.812 13.514 ( -0.948 -0.948 -0.948) 1.642 13.514 ( -0.948 -0.948 -0.948) 1.642 13.815 ( 1.919 1.919 1.919) 3.324 13.850 ( -0.383 -0.383 -0.383) 0.663 13.850 ( -0.383 -0.383 -0.383) 0.663 13.915 ( 1.012 1.012 1.012) 1.753 13.952 ( -1.627 -1.627 -1.627) 2.818 13.952 ( -1.627 -1.627 -1.627) 2.818 14.271 ( 0.672 0.672 0.672) 1.164 14.333 ( 0.368 0.368 0.368) 0.638 14.712 ( 3.414 3.414 3.414) 5.914 14.772 ( -0.498 -0.498 -0.498) 0.863 14.772 ( -0.498 -0.498 -0.498) 0.863 14.860 ( -0.268 -0.268 -0.268) 0.463 14.860 ( -0.268 -0.268 -0.268) 0.463 14.871 ( -1.078 -1.078 -1.078) 1.868 15.358 ( 1.852 1.852 1.852) 3.207 15.405 ( -0.209 -0.209 -0.209) 0.362 15.405 ( -0.209 -0.209 -0.209) 0.362 15.539 ( -2.115 -2.115 -2.115) 3.663 15.539 ( -2.115 -2.115 -2.115) 3.663 15.546 ( -1.647 -1.647 -1.647) 2.853 15.923 ( -2.166 -2.166 -2.166) 3.751 16.076 ( -1.001 -1.001 -1.001) 1.734 16.076 ( -1.001 -1.001 -1.001) 1.734 16.079 ( -1.775 -1.775 -1.775) 3.074 16.079 ( -1.775 -1.775 -1.775) 3.074 16.156 ( -0.855 -0.855 -0.855) 1.481 17.751 ( 5.088 5.088 5.088) 8.813 17.828 ( 2.208 2.208 2.208) 3.825 17.828 ( 2.208 2.208 2.208) 3.825 17.980 ( -1.992 -1.992 -1.992) 3.451 17.980 ( -1.992 -1.992 -1.992) 3.451 18.047 ( -4.000 -4.000 -4.000) 6.927 18.478 ( 2.582 2.582 2.582) 4.472 18.504 ( 1.658 1.658 1.658) 2.872 18.504 ( 1.658 1.658 1.658) 2.872 18.589 ( -0.143 -0.143 -0.143) 0.248 18.589 ( -0.143 -0.143 -0.143) 0.248 18.626 ( -1.896 -1.896 -1.896) 3.284 =================== 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 3/22500 10.0 90.015 90.015 90.015 0.000 0.000 0.000 3/22500 20.0 20.676 20.676 20.676 0.000 0.000 0.000 3/22500 30.0 9.737 9.737 9.737 0.000 0.000 0.000 3/22500 40.0 6.088 6.088 6.088 0.000 0.000 0.000 3/22500 50.0 4.380 4.380 4.380 0.000 0.000 0.000 3/22500 60.0 3.415 3.415 3.415 0.000 0.000 0.000 3/22500 70.0 2.800 2.800 2.800 0.000 0.000 0.000 3/22500 80.0 2.375 2.375 2.375 0.000 0.000 0.000 3/22500 90.0 2.065 2.065 2.065 0.000 0.000 0.000 3/22500 100.0 1.827 1.827 1.827 0.000 0.000 0.000 3/22500 110.0 1.639 1.639 1.639 0.000 0.000 0.000 3/22500 120.0 1.487 1.487 1.487 0.000 0.000 0.000 3/22500 130.0 1.362 1.362 1.362 0.000 0.000 0.000 3/22500 140.0 1.256 1.256 1.256 0.000 0.000 0.000 3/22500 150.0 1.166 1.166 1.166 0.000 0.000 0.000 3/22500 160.0 1.088 1.088 1.088 0.000 0.000 0.000 3/22500 170.0 1.020 1.020 1.020 0.000 0.000 0.000 3/22500 180.0 0.960 0.960 0.960 0.000 0.000 0.000 3/22500 190.0 0.908 0.908 0.908 0.000 0.000 0.000 3/22500 200.0 0.860 0.860 0.860 0.000 0.000 0.000 3/22500 210.0 0.818 0.818 0.818 0.000 0.000 0.000 3/22500 220.0 0.779 0.779 0.779 0.000 0.000 0.000 3/22500 230.0 0.745 0.745 0.745 0.000 0.000 0.000 3/22500 240.0 0.713 0.713 0.713 0.000 0.000 0.000 3/22500 250.0 0.684 0.684 0.684 0.000 0.000 0.000 3/22500 260.0 0.657 0.657 0.657 0.000 0.000 0.000 3/22500 270.0 0.632 0.632 0.632 0.000 0.000 0.000 3/22500 280.0 0.609 0.609 0.609 0.000 0.000 0.000 3/22500 290.0 0.588 0.588 0.588 0.000 0.000 0.000 3/22500 300.0 0.568 0.568 0.568 0.000 0.000 0.000 3/22500 310.0 0.549 0.549 0.549 0.000 0.000 0.000 3/22500 320.0 0.532 0.532 0.532 0.000 0.000 0.000 3/22500 330.0 0.516 0.516 0.516 0.000 0.000 0.000 3/22500 340.0 0.501 0.501 0.501 0.000 0.000 0.000 3/22500 350.0 0.486 0.486 0.486 0.000 0.000 0.000 3/22500 360.0 0.473 0.473 0.473 0.000 0.000 0.000 3/22500 370.0 0.460 0.460 0.460 0.000 0.000 0.000 3/22500 380.0 0.448 0.448 0.448 0.000 0.000 0.000 3/22500 390.0 0.436 0.436 0.436 0.000 0.000 0.000 3/22500 400.0 0.425 0.425 0.425 0.000 0.000 0.000 3/22500 410.0 0.415 0.415 0.415 0.000 0.000 0.000 3/22500 420.0 0.405 0.405 0.405 0.000 0.000 0.000 3/22500 430.0 0.395 0.395 0.395 0.000 0.000 0.000 3/22500 440.0 0.386 0.386 0.386 0.000 0.000 0.000 3/22500 450.0 0.378 0.378 0.378 0.000 0.000 0.000 3/22500 460.0 0.369 0.369 0.369 0.000 0.000 0.000 3/22500 470.0 0.362 0.362 0.362 0.000 0.000 0.000 3/22500 480.0 0.354 0.354 0.354 0.000 0.000 0.000 3/22500 490.0 0.347 0.347 0.347 0.000 0.000 0.000 3/22500 500.0 0.340 0.340 0.340 0.000 0.000 0.000 3/22500 510.0 0.333 0.333 0.333 0.000 0.000 0.000 3/22500 520.0 0.327 0.327 0.327 0.000 0.000 0.000 3/22500 530.0 0.321 0.321 0.321 0.000 0.000 0.000 3/22500 540.0 0.315 0.315 0.315 0.000 0.000 0.000 3/22500 550.0 0.309 0.309 0.309 0.000 0.000 0.000 3/22500 560.0 0.303 0.303 0.303 0.000 0.000 0.000 3/22500 570.0 0.298 0.298 0.298 0.000 0.000 0.000 3/22500 580.0 0.293 0.293 0.293 0.000 0.000 0.000 3/22500 590.0 0.288 0.288 0.288 0.000 0.000 0.000 3/22500 600.0 0.283 0.283 0.283 0.000 0.000 0.000 3/22500 610.0 0.279 0.279 0.279 0.000 0.000 0.000 3/22500 620.0 0.274 0.274 0.274 0.000 0.000 0.000 3/22500 630.0 0.270 0.270 0.270 0.000 0.000 0.000 3/22500 640.0 0.265 0.265 0.265 0.000 0.000 0.000 3/22500 650.0 0.261 0.261 0.261 0.000 0.000 0.000 3/22500 660.0 0.257 0.257 0.257 0.000 0.000 0.000 3/22500 670.0 0.254 0.254 0.254 0.000 0.000 0.000 3/22500 680.0 0.250 0.250 0.250 0.000 0.000 0.000 3/22500 690.0 0.246 0.246 0.246 0.000 0.000 0.000 3/22500 700.0 0.243 0.243 0.243 0.000 0.000 0.000 3/22500 710.0 0.239 0.239 0.239 0.000 0.000 0.000 3/22500 720.0 0.236 0.236 0.236 0.000 0.000 0.000 3/22500 730.0 0.233 0.233 0.233 0.000 0.000 0.000 3/22500 740.0 0.230 0.230 0.230 0.000 0.000 0.000 3/22500 750.0 0.227 0.227 0.227 0.000 0.000 0.000 3/22500 760.0 0.224 0.224 0.224 0.000 0.000 0.000 3/22500 770.0 0.221 0.221 0.221 0.000 0.000 0.000 3/22500 780.0 0.218 0.218 0.218 0.000 0.000 0.000 3/22500 790.0 0.215 0.215 0.215 0.000 0.000 0.000 3/22500 800.0 0.212 0.212 0.212 0.000 0.000 0.000 3/22500 810.0 0.210 0.210 0.210 0.000 0.000 0.000 3/22500 820.0 0.207 0.207 0.207 0.000 0.000 0.000 3/22500 830.0 0.205 0.205 0.205 0.000 0.000 0.000 3/22500 840.0 0.202 0.202 0.202 0.000 0.000 0.000 3/22500 850.0 0.200 0.200 0.200 0.000 0.000 0.000 3/22500 860.0 0.198 0.198 0.198 0.000 0.000 0.000 3/22500 870.0 0.195 0.195 0.195 0.000 0.000 0.000 3/22500 880.0 0.193 0.193 0.193 0.000 0.000 0.000 3/22500 890.0 0.191 0.191 0.191 0.000 0.000 0.000 3/22500 900.0 0.189 0.189 0.189 0.000 0.000 0.000 3/22500 910.0 0.187 0.187 0.187 0.000 0.000 0.000 3/22500 920.0 0.185 0.185 0.185 0.000 0.000 0.000 3/22500 930.0 0.183 0.183 0.183 0.000 0.000 0.000 3/22500 940.0 0.181 0.181 0.181 0.000 0.000 0.000 3/22500 950.0 0.179 0.179 0.179 0.000 0.000 0.000 3/22500 960.0 0.177 0.177 0.177 0.000 0.000 0.000 3/22500 970.0 0.175 0.175 0.175 0.000 0.000 0.000 3/22500 980.0 0.173 0.173 0.173 0.000 0.000 0.000 3/22500 990.0 0.172 0.172 0.172 0.000 0.000 0.000 3/22500 1000.0 0.170 0.170 0.170 0.000 0.000 0.000 3/22500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:26:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|