----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:08:19]------------------------- 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: P4_2/n (86) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.894097329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894097329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114313190000001 Atomic positions (fractional): *1 Pr 0.50000000000000 0.00000000000000 0.63542766303429 140.908 *2 Pr 0.10377814653934 0.19417262592389 0.64700716195015 140.908 3 Pr 0.60377814653934 0.69417262592389 0.85299283804985 140.908 *4 Pr 0.09793804406397 0.20926937426794 0.12747528011953 140.908 5 Pr 0.59793804406397 0.70926937426794 0.37252471988047 140.908 6 Pr 0.19417262592389 0.89622185346066 0.35299283804985 140.908 7 Pr 0.50000000000000 0.00000000000000 0.13542766303429 140.908 8 Pr 0.00000000000000 0.50000000000000 0.86457233696571 140.908 9 Pr 0.80582737407611 0.10377814653934 0.35299283804985 140.908 10 Pr 0.29073062573206 0.59793804406397 0.62747528011953 140.908 11 Pr 0.39622185346066 0.30582737407611 0.85299283804985 140.908 12 Pr 0.40206195593603 0.29073062573206 0.37252471988047 140.908 13 Pr 0.90206195593603 0.79073062573206 0.12747528011953 140.908 14 Pr 0.89622185346066 0.80582737407611 0.64700716195015 140.908 15 Pr 0.69417262592389 0.39622185346066 0.14700716195014 140.908 16 Pr 0.20926937426794 0.90206195593603 0.87252471988047 140.908 17 Pr 0.70926937426794 0.40206195593603 0.62747528011953 140.908 18 Pr 0.00000000000000 0.50000000000000 0.36457233696571 140.908 19 Pr 0.30582737407611 0.60377814653934 0.14700716195014 140.908 20 Pr 0.79073062573206 0.09793804406397 0.87252471988047 140.908 *21 S 0.00000000000000 0.50000000000000 0.68392314020717 32.065 *22 S 0.71980076795074 0.94354367775837 0.50125656994144 32.065 *23 S 0.63955235055547 0.17248315074593 0.49987187186198 32.065 *24 S 0.59758716276197 0.70007395250457 0.67569793611456 32.065 25 S 0.55645632224163 0.21980076795074 0.00125656994144 32.065 26 S 0.70007395250457 0.40241283723803 0.32430206388544 32.065 27 S 0.05645632224163 0.71980076795074 0.49874343005856 32.065 28 S 0.90241283723803 0.79992604749543 0.82430206388544 32.065 29 S 0.67248315074593 0.86044764944453 0.99987187186198 32.065 30 S 0.78019923204926 0.55645632224163 0.99874343005856 32.065 31 S 0.13955235055547 0.67248315074593 0.00012812813802 32.065 *32 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *33 S 0.89755984521281 0.80209294564007 0.31217869091761 32.065 34 S 0.20007395250457 0.90241283723803 0.17569793611456 32.065 35 S 0.30209294564007 0.60244015478719 0.81217869091761 32.065 36 S 0.21980076795074 0.44354367775837 0.99874343005856 32.065 37 S 0.10244015478719 0.19790705435993 0.31217869091761 32.065 38 S 0.29992604749543 0.59758716276197 0.32430206388544 32.065 39 S 0.28019923204926 0.05645632224163 0.50125656994144 32.065 40 S 0.86044764944453 0.32751684925407 0.00012812813802 32.065 41 S 0.94354367775837 0.28019923204926 0.49874343005856 32.065 42 S 0.09758716276197 0.20007395250457 0.82430206388544 32.065 43 S 0.32751684925407 0.13955235055547 0.99987187186198 32.065 44 S 0.50000000000000 0.00000000000000 0.31607685979283 32.065 45 S 0.17248315074593 0.36044764944453 0.50012812813802 32.065 46 S 0.00000000000000 0.50000000000000 0.18392314020717 32.065 47 S 0.82751684925407 0.63955235055547 0.50012812813802 32.065 48 S 0.39755984521281 0.30209294564007 0.18782130908239 32.065 49 S 0.36044764944453 0.82751684925407 0.49987187186198 32.065 50 S 0.60244015478719 0.69790705435993 0.18782130908239 32.065 51 S 0.44354367775837 0.78019923204926 0.00125656994144 32.065 52 S 0.79992604749543 0.09758716276197 0.17569793611456 32.065 53 S 0.19790705435993 0.89755984521281 0.68782130908239 32.065 54 S 0.69790705435993 0.39755984521281 0.81217869091761 32.065 55 S 0.40241283723803 0.29992604749543 0.67569793611456 32.065 56 S 0.50000000000000 0.00000000000000 0.81607685979283 32.065 57 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 58 S 0.80209294564007 0.10244015478719 0.68782130908239 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.894097329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894097329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114313190000001 Atomic positions (fractional): *1 Pr 0.50000000000000 0.00000000000000 0.63542766303429 140.908 > 1 *2 Pr 0.10377814653934 0.19417262592389 0.64700716195015 140.908 > 2 3 Pr 0.60377814653934 0.69417262592389 0.85299283804985 140.908 > 3 *4 Pr 0.09793804406397 0.20926937426794 0.12747528011953 140.908 > 4 5 Pr 0.59793804406397 0.70926937426794 0.37252471988047 140.908 > 5 6 Pr 0.19417262592389 0.89622185346066 0.35299283804985 140.908 > 6 7 Pr 0.50000000000000 0.00000000000000 0.13542766303429 140.908 > 7 8 Pr 0.00000000000000 0.50000000000000 0.86457233696571 140.908 > 8 9 Pr 0.80582737407611 0.10377814653934 0.35299283804985 140.908 > 9 10 Pr 0.29073062573206 0.59793804406397 0.62747528011953 140.908 > 10 11 Pr 0.39622185346066 0.30582737407611 0.85299283804985 140.908 > 11 12 Pr 0.40206195593603 0.29073062573206 0.37252471988047 140.908 > 12 13 Pr 0.90206195593603 0.79073062573206 0.12747528011953 140.908 > 13 14 Pr 0.89622185346066 0.80582737407611 0.64700716195015 140.908 > 14 15 Pr 0.69417262592389 0.39622185346066 0.14700716195014 140.908 > 15 16 Pr 0.20926937426794 0.90206195593603 0.87252471988047 140.908 > 16 17 Pr 0.70926937426794 0.40206195593603 0.62747528011953 140.908 > 17 18 Pr 0.00000000000000 0.50000000000000 0.36457233696571 140.908 > 18 19 Pr 0.30582737407611 0.60377814653934 0.14700716195014 140.908 > 19 20 Pr 0.79073062573206 0.09793804406397 0.87252471988047 140.908 > 20 *21 S 0.00000000000000 0.50000000000000 0.68392314020717 32.065 > 21 *22 S 0.71980076795074 0.94354367775837 0.50125656994144 32.065 > 22 *23 S 0.63955235055547 0.17248315074593 0.49987187186198 32.065 > 23 *24 S 0.59758716276197 0.70007395250457 0.67569793611456 32.065 > 24 25 S 0.55645632224163 0.21980076795074 0.00125656994144 32.065 > 25 26 S 0.70007395250457 0.40241283723803 0.32430206388544 32.065 > 26 27 S 0.05645632224163 0.71980076795074 0.49874343005856 32.065 > 27 28 S 0.90241283723803 0.79992604749543 0.82430206388544 32.065 > 28 29 S 0.67248315074593 0.86044764944453 0.99987187186198 32.065 > 29 30 S 0.78019923204926 0.55645632224163 0.99874343005856 32.065 > 30 31 S 0.13955235055547 0.67248315074593 0.00012812813802 32.065 > 31 *32 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 32 *33 S 0.89755984521281 0.80209294564007 0.31217869091761 32.065 > 33 34 S 0.20007395250457 0.90241283723803 0.17569793611456 32.065 > 34 35 S 0.30209294564007 0.60244015478719 0.81217869091761 32.065 > 35 36 S 0.21980076795074 0.44354367775837 0.99874343005856 32.065 > 36 37 S 0.10244015478719 0.19790705435993 0.31217869091761 32.065 > 37 38 S 0.29992604749543 0.59758716276197 0.32430206388544 32.065 > 38 39 S 0.28019923204926 0.05645632224163 0.50125656994144 32.065 > 39 40 S 0.86044764944453 0.32751684925407 0.00012812813802 32.065 > 40 41 S 0.94354367775837 0.28019923204926 0.49874343005856 32.065 > 41 42 S 0.09758716276197 0.20007395250457 0.82430206388544 32.065 > 42 43 S 0.32751684925407 0.13955235055547 0.99987187186198 32.065 > 43 44 S 0.50000000000000 0.00000000000000 0.31607685979283 32.065 > 44 45 S 0.17248315074593 0.36044764944453 0.50012812813802 32.065 > 45 46 S 0.00000000000000 0.50000000000000 0.18392314020717 32.065 > 46 47 S 0.82751684925407 0.63955235055547 0.50012812813802 32.065 > 47 48 S 0.39755984521281 0.30209294564007 0.18782130908239 32.065 > 48 49 S 0.36044764944453 0.82751684925407 0.49987187186198 32.065 > 49 50 S 0.60244015478719 0.69790705435993 0.18782130908239 32.065 > 50 51 S 0.44354367775837 0.78019923204926 0.00125656994144 32.065 > 51 52 S 0.79992604749543 0.09758716276197 0.17569793611456 32.065 > 52 53 S 0.19790705435993 0.89755984521281 0.68782130908239 32.065 > 53 54 S 0.69790705435993 0.39755984521281 0.81217869091761 32.065 > 54 55 S 0.40241283723803 0.29992604749543 0.67569793611456 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.81607685979283 32.065 > 56 57 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 57 58 S 0.80209294564007 0.10244015478719 0.68782130908239 32.065 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.894097329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894097329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114313190000001 Atomic positions (fractional): *1 Pr 0.50000000000000 0.00000000000000 0.63542766303429 140.908 > 1 *2 Pr 0.10377814653934 0.19417262592389 0.64700716195015 140.908 > 2 3 Pr 0.60377814653934 0.69417262592389 0.85299283804985 140.908 > 3 *4 Pr 0.09793804406397 0.20926937426794 0.12747528011953 140.908 > 4 5 Pr 0.59793804406397 0.70926937426794 0.37252471988047 140.908 > 5 6 Pr 0.19417262592389 0.89622185346066 0.35299283804985 140.908 > 6 7 Pr 0.50000000000000 0.00000000000000 0.13542766303429 140.908 > 7 8 Pr 0.00000000000000 0.50000000000000 0.86457233696571 140.908 > 8 9 Pr 0.80582737407611 0.10377814653934 0.35299283804985 140.908 > 9 10 Pr 0.29073062573206 0.59793804406397 0.62747528011953 140.908 > 10 11 Pr 0.39622185346066 0.30582737407611 0.85299283804985 140.908 > 11 12 Pr 0.40206195593603 0.29073062573206 0.37252471988047 140.908 > 12 13 Pr 0.90206195593603 0.79073062573206 0.12747528011953 140.908 > 13 14 Pr 0.89622185346066 0.80582737407611 0.64700716195015 140.908 > 14 15 Pr 0.69417262592389 0.39622185346066 0.14700716195014 140.908 > 15 16 Pr 0.20926937426794 0.90206195593603 0.87252471988047 140.908 > 16 17 Pr 0.70926937426794 0.40206195593603 0.62747528011953 140.908 > 17 18 Pr 0.00000000000000 0.50000000000000 0.36457233696571 140.908 > 18 19 Pr 0.30582737407611 0.60377814653934 0.14700716195014 140.908 > 19 20 Pr 0.79073062573206 0.09793804406397 0.87252471988047 140.908 > 20 *21 S 0.00000000000000 0.50000000000000 0.68392314020717 32.065 > 21 *22 S 0.71980076795074 0.94354367775837 0.50125656994144 32.065 > 22 *23 S 0.63955235055547 0.17248315074593 0.49987187186198 32.065 > 23 *24 S 0.59758716276197 0.70007395250457 0.67569793611456 32.065 > 24 25 S 0.55645632224163 0.21980076795074 0.00125656994144 32.065 > 25 26 S 0.70007395250457 0.40241283723803 0.32430206388544 32.065 > 26 27 S 0.05645632224163 0.71980076795074 0.49874343005856 32.065 > 27 28 S 0.90241283723803 0.79992604749543 0.82430206388544 32.065 > 28 29 S 0.67248315074593 0.86044764944453 0.99987187186198 32.065 > 29 30 S 0.78019923204926 0.55645632224163 0.99874343005856 32.065 > 30 31 S 0.13955235055547 0.67248315074593 0.00012812813802 32.065 > 31 *32 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 32 *33 S 0.89755984521281 0.80209294564007 0.31217869091761 32.065 > 33 34 S 0.20007395250457 0.90241283723803 0.17569793611456 32.065 > 34 35 S 0.30209294564007 0.60244015478719 0.81217869091761 32.065 > 35 36 S 0.21980076795074 0.44354367775837 0.99874343005856 32.065 > 36 37 S 0.10244015478719 0.19790705435993 0.31217869091761 32.065 > 37 38 S 0.29992604749543 0.59758716276197 0.32430206388544 32.065 > 38 39 S 0.28019923204926 0.05645632224163 0.50125656994144 32.065 > 39 40 S 0.86044764944453 0.32751684925407 0.00012812813802 32.065 > 40 41 S 0.94354367775837 0.28019923204926 0.49874343005856 32.065 > 41 42 S 0.09758716276197 0.20007395250457 0.82430206388544 32.065 > 42 43 S 0.32751684925407 0.13955235055547 0.99987187186198 32.065 > 43 44 S 0.50000000000000 0.00000000000000 0.31607685979283 32.065 > 44 45 S 0.17248315074593 0.36044764944453 0.50012812813802 32.065 > 45 46 S 0.00000000000000 0.50000000000000 0.18392314020717 32.065 > 46 47 S 0.82751684925407 0.63955235055547 0.50012812813802 32.065 > 47 48 S 0.39755984521281 0.30209294564007 0.18782130908239 32.065 > 48 49 S 0.36044764944453 0.82751684925407 0.49987187186198 32.065 > 49 50 S 0.60244015478719 0.69790705435993 0.18782130908239 32.065 > 50 51 S 0.44354367775837 0.78019923204926 0.00125656994144 32.065 > 51 52 S 0.79992604749543 0.09758716276197 0.17569793611456 32.065 > 52 53 S 0.19790705435993 0.89755984521281 0.68782130908239 32.065 > 53 54 S 0.69790705435993 0.39755984521281 0.81217869091761 32.065 > 54 55 S 0.40241283723803 0.29992604749543 0.67569793611456 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.81607685979283 32.065 > 56 57 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 57 58 S 0.80209294564007 0.10244015478719 0.68782130908239 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0470984 -0.0000101 0.0000000 0.0000101 10.0470984 0.0000000 0.0000000 0.0000000 8.4347840 -------------------------- Born effective charges -------------------------- 1 Pr 4.3064096 0.2307542 0.0000000 0.1485540 3.5600831 -0.0000000 -0.0000000 -0.0000000 4.2018072 2 Pr 4.0272745 -0.1829285 -0.1393912 -0.3639986 3.9611447 -0.1470255 -0.0725914 -0.4820275 4.2750231 3 Pr 4.0272745 -0.1829285 0.1393912 -0.3639986 3.9611447 0.1470255 0.0725914 0.4820275 4.2750231 4 Pr 4.2151283 -0.1770039 0.0568171 0.1854141 4.1223675 -0.2237828 -0.0616980 0.0939615 3.7779514 5 Pr 4.2151283 -0.1770039 -0.0568171 0.1854141 4.1223675 0.2237828 0.0616980 -0.0939615 3.7779514 6 Pr 3.9611447 0.3639986 0.1470255 0.1829285 4.0272745 -0.1393912 0.4820275 -0.0725914 4.2750231 7 Pr 3.5600831 -0.1485540 0.0000000 -0.2307542 4.3064096 -0.0000000 -0.0000000 -0.0000000 4.2018072 8 Pr 4.3064096 0.2307542 0.0000000 0.1485540 3.5600831 -0.0000000 -0.0000000 -0.0000000 4.2018072 9 Pr 3.9611447 0.3639986 -0.1470255 0.1829285 4.0272745 0.1393912 -0.4820275 0.0725914 4.2750231 10 Pr 4.1223675 -0.1854141 0.2237828 0.1770039 4.2151283 0.0568171 -0.0939615 -0.0616980 3.7779514 11 Pr 4.0272745 -0.1829285 -0.1393912 -0.3639986 3.9611447 -0.1470255 -0.0725914 -0.4820275 4.2750231 12 Pr 4.2151283 -0.1770039 0.0568171 0.1854141 4.1223675 -0.2237828 -0.0616980 0.0939615 3.7779514 13 Pr 4.2151283 -0.1770039 -0.0568171 0.1854141 4.1223675 0.2237828 0.0616980 -0.0939615 3.7779514 14 Pr 4.0272745 -0.1829285 0.1393912 -0.3639986 3.9611447 0.1470255 0.0725914 0.4820275 4.2750231 15 Pr 3.9611447 0.3639986 -0.1470255 0.1829285 4.0272745 0.1393912 -0.4820275 0.0725914 4.2750231 16 Pr 4.1223675 -0.1854141 0.2237828 0.1770039 4.2151283 0.0568171 -0.0939615 -0.0616980 3.7779514 17 Pr 4.1223675 -0.1854141 -0.2237828 0.1770039 4.2151283 -0.0568171 0.0939615 0.0616980 3.7779514 18 Pr 3.5600831 -0.1485540 0.0000000 -0.2307542 4.3064096 -0.0000000 -0.0000000 -0.0000000 4.2018072 19 Pr 3.9611447 0.3639986 0.1470255 0.1829285 4.0272745 -0.1393912 0.4820275 -0.0725914 4.2750231 20 Pr 4.1223675 -0.1854141 -0.2237828 0.1770039 4.2151283 -0.0568171 0.0939615 0.0616980 3.7779514 21 S -2.9044355 0.1320712 0.0000000 0.2307693 -2.9793845 -0.0000000 -0.0000000 -0.0000000 -2.1628299 22 S -1.2191691 -0.8731143 0.1708957 -0.4762901 0.8938953 0.2673439 0.1338795 0.2252927 -2.2107959 23 S -2.0424342 -0.2044326 0.3976345 -0.7357663 -1.1568769 -0.0059020 0.3204609 -0.1158373 -1.9315415 24 S -3.1350138 0.0307168 -0.0785125 -0.0473683 -3.0098098 0.1136279 0.0029193 0.0363576 -2.2428524 25 S 0.8938953 0.4762901 -0.2673439 0.8731143 -1.2191691 0.1708957 -0.2252927 0.1338795 -2.2107959 26 S -3.0098098 0.0473683 -0.1136279 -0.0307168 -3.1350138 -0.0785125 -0.0363576 0.0029193 -2.2428524 27 S 0.8938953 0.4762901 0.2673439 0.8731143 -1.2191691 -0.1708957 0.2252927 -0.1338795 -2.2107959 28 S -3.1350138 0.0307168 -0.0785125 -0.0473683 -3.0098098 0.1136279 0.0029193 0.0363576 -2.2428524 29 S -1.1568769 0.7357663 -0.0059020 0.2044326 -2.0424342 -0.3976345 -0.1158373 -0.3204609 -1.9315415 30 S -1.2191691 -0.8731143 0.1708957 -0.4762901 0.8938953 0.2673439 0.1338795 0.2252927 -2.2107959 31 S -2.0424342 -0.2044326 -0.3976345 -0.7357663 -1.1568769 0.0059020 -0.3204609 0.1158373 -1.9315415 32 S -3.5208162 -0.0135881 0.0000000 0.0135881 -3.5208162 -0.0000000 -0.0000000 -0.0000000 -2.5522548 33 S -2.9361671 0.0406193 0.0775704 0.0568231 -2.9512676 -0.1153977 0.0248850 0.0411873 -2.0492096 34 S -3.0098098 0.0473683 0.1136279 -0.0307168 -3.1350138 0.0785125 0.0363576 -0.0029193 -2.2428524 35 S -2.9512676 -0.0568231 -0.1153977 -0.0406193 -2.9361671 -0.0775704 0.0411873 -0.0248850 -2.0492096 36 S -1.2191691 -0.8731143 -0.1708957 -0.4762901 0.8938953 -0.2673439 -0.1338795 -0.2252927 -2.2107959 37 S -2.9361671 0.0406193 -0.0775704 0.0568231 -2.9512676 0.1153977 -0.0248850 -0.0411873 -2.0492096 38 S -3.0098098 0.0473683 0.1136279 -0.0307168 -3.1350138 0.0785125 0.0363576 -0.0029193 -2.2428524 39 S -1.2191691 -0.8731143 -0.1708957 -0.4762901 0.8938953 -0.2673439 -0.1338795 -0.2252927 -2.2107959 40 S -2.0424342 -0.2044326 0.3976345 -0.7357663 -1.1568769 -0.0059020 0.3204609 -0.1158373 -1.9315415 41 S 0.8938953 0.4762901 -0.2673439 0.8731143 -1.2191691 0.1708957 -0.2252927 0.1338795 -2.2107959 42 S -3.1350138 0.0307168 0.0785125 -0.0473683 -3.0098098 -0.1136279 -0.0029193 -0.0363576 -2.2428524 43 S -1.1568769 0.7357663 0.0059020 0.2044326 -2.0424342 0.3976345 0.1158373 0.3204609 -1.9315415 44 S -2.9793845 -0.2307693 0.0000000 -0.1320712 -2.9044355 -0.0000000 -0.0000000 -0.0000000 -2.1628299 45 S -1.1568769 0.7357663 0.0059020 0.2044326 -2.0424342 0.3976345 0.1158373 0.3204609 -1.9315415 46 S -2.9793845 -0.2307693 0.0000000 -0.1320712 -2.9044355 -0.0000000 -0.0000000 -0.0000000 -2.1628299 47 S -1.1568769 0.7357663 -0.0059020 0.2044326 -2.0424342 -0.3976345 -0.1158373 -0.3204609 -1.9315415 48 S -2.9361671 0.0406193 -0.0775704 0.0568231 -2.9512676 0.1153977 -0.0248850 -0.0411873 -2.0492096 49 S -2.0424342 -0.2044326 -0.3976345 -0.7357663 -1.1568769 0.0059020 -0.3204609 0.1158373 -1.9315415 50 S -2.9361671 0.0406193 0.0775704 0.0568231 -2.9512676 -0.1153977 0.0248850 0.0411873 -2.0492096 51 S 0.8938953 0.4762901 0.2673439 0.8731143 -1.2191691 -0.1708957 0.2252927 -0.1338795 -2.2107959 52 S -3.0098098 0.0473683 -0.1136279 -0.0307168 -3.1350138 -0.0785125 -0.0363576 0.0029193 -2.2428524 53 S -2.9512676 -0.0568231 -0.1153977 -0.0406193 -2.9361671 -0.0775704 0.0411873 -0.0248850 -2.0492096 54 S -2.9512676 -0.0568231 0.1153977 -0.0406193 -2.9361671 0.0775704 -0.0411873 0.0248850 -2.0492096 55 S -3.1350138 0.0307168 0.0785125 -0.0473683 -3.0098098 -0.1136279 -0.0029193 -0.0363576 -2.2428524 56 S -2.9044355 0.1320712 0.0000000 0.2307693 -2.9793845 -0.0000000 -0.0000000 -0.0000000 -2.1628299 57 S -3.5208162 -0.0135881 0.0000000 0.0135881 -3.5208162 -0.0000000 -0.0000000 -0.0000000 -2.5522548 58 S -2.9512676 -0.0568231 0.1153977 -0.0406193 -2.9361671 0.0775704 -0.0411873 0.0248850 -2.0492096 ---------------------------------------------------------------------------- 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: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 58 / 58 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 880 - Time: 1.677 Solver_block: 200 / 880 - Time: 1.660 Solver_block: 300 / 880 - Time: 1.656 Solver_block: 400 / 880 - Time: 1.659 Solver_block: 500 / 880 - Time: 1.655 Solver_block: 600 / 880 - Time: 1.657 Solver_block: 700 / 880 - Time: 1.659 Solver_block: 800 / 880 - Time: 1.655 Solver_block: 880 / 880 - Time: 1.365 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.691 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), 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 17:08:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:08:54]------------------------- 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: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.894097329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894097329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114313190000001 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.63542766303429 140.908 2 Pr 0.10377814653934 0.19417262592389 0.64700716195015 140.908 3 Pr 0.60377814653934 0.69417262592389 0.85299283804985 140.908 4 Pr 0.09793804406397 0.20926937426794 0.12747528011953 140.908 5 Pr 0.59793804406397 0.70926937426794 0.37252471988047 140.908 6 Pr 0.19417262592389 0.89622185346066 0.35299283804985 140.908 7 Pr 0.50000000000000 0.00000000000000 0.13542766303429 140.908 8 Pr 0.00000000000000 0.50000000000000 0.86457233696571 140.908 9 Pr 0.80582737407611 0.10377814653934 0.35299283804985 140.908 10 Pr 0.29073062573206 0.59793804406397 0.62747528011953 140.908 11 Pr 0.39622185346066 0.30582737407611 0.85299283804985 140.908 12 Pr 0.40206195593603 0.29073062573206 0.37252471988047 140.908 13 Pr 0.90206195593603 0.79073062573206 0.12747528011953 140.908 14 Pr 0.89622185346066 0.80582737407611 0.64700716195015 140.908 15 Pr 0.69417262592389 0.39622185346066 0.14700716195014 140.908 16 Pr 0.20926937426794 0.90206195593603 0.87252471988047 140.908 17 Pr 0.70926937426794 0.40206195593603 0.62747528011953 140.908 18 Pr 0.00000000000000 0.50000000000000 0.36457233696571 140.908 19 Pr 0.30582737407611 0.60377814653934 0.14700716195014 140.908 20 Pr 0.79073062573206 0.09793804406397 0.87252471988047 140.908 21 S 0.00000000000000 0.50000000000000 0.68392314020717 32.065 22 S 0.71980076795074 0.94354367775837 0.50125656994144 32.065 23 S 0.63955235055547 0.17248315074593 0.49987187186198 32.065 24 S 0.59758716276197 0.70007395250457 0.67569793611456 32.065 25 S 0.55645632224163 0.21980076795074 0.00125656994144 32.065 26 S 0.70007395250457 0.40241283723803 0.32430206388544 32.065 27 S 0.05645632224163 0.71980076795074 0.49874343005856 32.065 28 S 0.90241283723803 0.79992604749543 0.82430206388544 32.065 29 S 0.67248315074593 0.86044764944453 0.99987187186198 32.065 30 S 0.78019923204926 0.55645632224163 0.99874343005856 32.065 31 S 0.13955235055547 0.67248315074593 0.00012812813802 32.065 32 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 33 S 0.89755984521281 0.80209294564007 0.31217869091761 32.065 34 S 0.20007395250457 0.90241283723803 0.17569793611456 32.065 35 S 0.30209294564007 0.60244015478719 0.81217869091761 32.065 36 S 0.21980076795074 0.44354367775837 0.99874343005856 32.065 37 S 0.10244015478719 0.19790705435993 0.31217869091761 32.065 38 S 0.29992604749543 0.59758716276197 0.32430206388544 32.065 39 S 0.28019923204926 0.05645632224163 0.50125656994144 32.065 40 S 0.86044764944453 0.32751684925407 0.00012812813802 32.065 41 S 0.94354367775837 0.28019923204926 0.49874343005856 32.065 42 S 0.09758716276197 0.20007395250457 0.82430206388544 32.065 43 S 0.32751684925407 0.13955235055547 0.99987187186198 32.065 44 S 0.50000000000000 0.00000000000000 0.31607685979283 32.065 45 S 0.17248315074593 0.36044764944453 0.50012812813802 32.065 46 S 0.00000000000000 0.50000000000000 0.18392314020717 32.065 47 S 0.82751684925407 0.63955235055547 0.50012812813802 32.065 48 S 0.39755984521281 0.30209294564007 0.18782130908239 32.065 49 S 0.36044764944453 0.82751684925407 0.49987187186198 32.065 50 S 0.60244015478719 0.69790705435993 0.18782130908239 32.065 51 S 0.44354367775837 0.78019923204926 0.00125656994144 32.065 52 S 0.79992604749543 0.09758716276197 0.17569793611456 32.065 53 S 0.19790705435993 0.89755984521281 0.68782130908239 32.065 54 S 0.69790705435993 0.39755984521281 0.81217869091761 32.065 55 S 0.40241283723803 0.29992604749543 0.67569793611456 32.065 56 S 0.50000000000000 0.00000000000000 0.81607685979283 32.065 57 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 58 S 0.80209294564007 0.10244015478719 0.68782130908239 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.894097329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894097329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114313190000001 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.63542766303429 140.908 > 1 2 Pr 0.10377814653934 0.19417262592389 0.64700716195015 140.908 > 2 3 Pr 0.60377814653934 0.69417262592389 0.85299283804985 140.908 > 3 4 Pr 0.09793804406397 0.20926937426794 0.12747528011953 140.908 > 4 5 Pr 0.59793804406397 0.70926937426794 0.37252471988047 140.908 > 5 6 Pr 0.19417262592389 0.89622185346066 0.35299283804985 140.908 > 6 7 Pr 0.50000000000000 0.00000000000000 0.13542766303429 140.908 > 7 8 Pr 0.00000000000000 0.50000000000000 0.86457233696571 140.908 > 8 9 Pr 0.80582737407611 0.10377814653934 0.35299283804985 140.908 > 9 10 Pr 0.29073062573206 0.59793804406397 0.62747528011953 140.908 > 10 11 Pr 0.39622185346066 0.30582737407611 0.85299283804985 140.908 > 11 12 Pr 0.40206195593603 0.29073062573206 0.37252471988047 140.908 > 12 13 Pr 0.90206195593603 0.79073062573206 0.12747528011953 140.908 > 13 14 Pr 0.89622185346066 0.80582737407611 0.64700716195015 140.908 > 14 15 Pr 0.69417262592389 0.39622185346066 0.14700716195014 140.908 > 15 16 Pr 0.20926937426794 0.90206195593603 0.87252471988047 140.908 > 16 17 Pr 0.70926937426794 0.40206195593603 0.62747528011953 140.908 > 17 18 Pr 0.00000000000000 0.50000000000000 0.36457233696571 140.908 > 18 19 Pr 0.30582737407611 0.60377814653934 0.14700716195014 140.908 > 19 20 Pr 0.79073062573206 0.09793804406397 0.87252471988047 140.908 > 20 21 S 0.00000000000000 0.50000000000000 0.68392314020717 32.065 > 21 22 S 0.71980076795074 0.94354367775837 0.50125656994144 32.065 > 22 23 S 0.63955235055547 0.17248315074593 0.49987187186198 32.065 > 23 24 S 0.59758716276197 0.70007395250457 0.67569793611456 32.065 > 24 25 S 0.55645632224163 0.21980076795074 0.00125656994144 32.065 > 25 26 S 0.70007395250457 0.40241283723803 0.32430206388544 32.065 > 26 27 S 0.05645632224163 0.71980076795074 0.49874343005856 32.065 > 27 28 S 0.90241283723803 0.79992604749543 0.82430206388544 32.065 > 28 29 S 0.67248315074593 0.86044764944453 0.99987187186198 32.065 > 29 30 S 0.78019923204926 0.55645632224163 0.99874343005856 32.065 > 30 31 S 0.13955235055547 0.67248315074593 0.00012812813802 32.065 > 31 32 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 32 33 S 0.89755984521281 0.80209294564007 0.31217869091761 32.065 > 33 34 S 0.20007395250457 0.90241283723803 0.17569793611456 32.065 > 34 35 S 0.30209294564007 0.60244015478719 0.81217869091761 32.065 > 35 36 S 0.21980076795074 0.44354367775837 0.99874343005856 32.065 > 36 37 S 0.10244015478719 0.19790705435993 0.31217869091761 32.065 > 37 38 S 0.29992604749543 0.59758716276197 0.32430206388544 32.065 > 38 39 S 0.28019923204926 0.05645632224163 0.50125656994144 32.065 > 39 40 S 0.86044764944453 0.32751684925407 0.00012812813802 32.065 > 40 41 S 0.94354367775837 0.28019923204926 0.49874343005856 32.065 > 41 42 S 0.09758716276197 0.20007395250457 0.82430206388544 32.065 > 42 43 S 0.32751684925407 0.13955235055547 0.99987187186198 32.065 > 43 44 S 0.50000000000000 0.00000000000000 0.31607685979283 32.065 > 44 45 S 0.17248315074593 0.36044764944453 0.50012812813802 32.065 > 45 46 S 0.00000000000000 0.50000000000000 0.18392314020717 32.065 > 46 47 S 0.82751684925407 0.63955235055547 0.50012812813802 32.065 > 47 48 S 0.39755984521281 0.30209294564007 0.18782130908239 32.065 > 48 49 S 0.36044764944453 0.82751684925407 0.49987187186198 32.065 > 49 50 S 0.60244015478719 0.69790705435993 0.18782130908239 32.065 > 50 51 S 0.44354367775837 0.78019923204926 0.00125656994144 32.065 > 51 52 S 0.79992604749543 0.09758716276197 0.17569793611456 32.065 > 52 53 S 0.19790705435993 0.89755984521281 0.68782130908239 32.065 > 53 54 S 0.69790705435993 0.39755984521281 0.81217869091761 32.065 > 54 55 S 0.40241283723803 0.29992604749543 0.67569793611456 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.81607685979283 32.065 > 56 57 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 57 58 S 0.80209294564007 0.10244015478719 0.68782130908239 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0470984 -0.0000101 0.0000000 0.0000101 10.0470984 0.0000000 0.0000000 0.0000000 8.4347840 -------------------------- Born effective charges -------------------------- 1 Pr 4.3064096 0.2307542 0.0000000 0.1485540 3.5600831 -0.0000000 -0.0000000 -0.0000000 4.2018072 2 Pr 4.0272745 -0.1829285 -0.1393912 -0.3639986 3.9611447 -0.1470255 -0.0725914 -0.4820275 4.2750231 3 Pr 4.0272745 -0.1829285 0.1393912 -0.3639986 3.9611447 0.1470255 0.0725914 0.4820275 4.2750231 4 Pr 4.2151283 -0.1770039 0.0568171 0.1854141 4.1223675 -0.2237828 -0.0616980 0.0939615 3.7779514 5 Pr 4.2151283 -0.1770039 -0.0568171 0.1854141 4.1223675 0.2237828 0.0616980 -0.0939615 3.7779514 6 Pr 3.9611447 0.3639986 0.1470255 0.1829285 4.0272745 -0.1393912 0.4820275 -0.0725914 4.2750231 7 Pr 3.5600831 -0.1485540 0.0000000 -0.2307542 4.3064096 -0.0000000 -0.0000000 -0.0000000 4.2018072 8 Pr 4.3064096 0.2307542 0.0000000 0.1485540 3.5600831 -0.0000000 -0.0000000 -0.0000000 4.2018072 9 Pr 3.9611447 0.3639986 -0.1470255 0.1829285 4.0272745 0.1393912 -0.4820275 0.0725914 4.2750231 10 Pr 4.1223675 -0.1854141 0.2237828 0.1770039 4.2151283 0.0568171 -0.0939615 -0.0616980 3.7779514 11 Pr 4.0272745 -0.1829285 -0.1393912 -0.3639986 3.9611447 -0.1470255 -0.0725914 -0.4820275 4.2750231 12 Pr 4.2151283 -0.1770039 0.0568171 0.1854141 4.1223675 -0.2237828 -0.0616980 0.0939615 3.7779514 13 Pr 4.2151283 -0.1770039 -0.0568171 0.1854141 4.1223675 0.2237828 0.0616980 -0.0939615 3.7779514 14 Pr 4.0272745 -0.1829285 0.1393912 -0.3639986 3.9611447 0.1470255 0.0725914 0.4820275 4.2750231 15 Pr 3.9611447 0.3639986 -0.1470255 0.1829285 4.0272745 0.1393912 -0.4820275 0.0725914 4.2750231 16 Pr 4.1223675 -0.1854141 0.2237828 0.1770039 4.2151283 0.0568171 -0.0939615 -0.0616980 3.7779514 17 Pr 4.1223675 -0.1854141 -0.2237828 0.1770039 4.2151283 -0.0568171 0.0939615 0.0616980 3.7779514 18 Pr 3.5600831 -0.1485540 0.0000000 -0.2307542 4.3064096 -0.0000000 -0.0000000 -0.0000000 4.2018072 19 Pr 3.9611447 0.3639986 0.1470255 0.1829285 4.0272745 -0.1393912 0.4820275 -0.0725914 4.2750231 20 Pr 4.1223675 -0.1854141 -0.2237828 0.1770039 4.2151283 -0.0568171 0.0939615 0.0616980 3.7779514 21 S -2.9044355 0.1320712 0.0000000 0.2307693 -2.9793845 -0.0000000 -0.0000000 -0.0000000 -2.1628299 22 S -1.2191691 -0.8731143 0.1708957 -0.4762901 0.8938953 0.2673439 0.1338795 0.2252927 -2.2107959 23 S -2.0424342 -0.2044326 0.3976345 -0.7357663 -1.1568769 -0.0059020 0.3204609 -0.1158373 -1.9315415 24 S -3.1350138 0.0307168 -0.0785125 -0.0473683 -3.0098098 0.1136279 0.0029193 0.0363576 -2.2428524 25 S 0.8938953 0.4762901 -0.2673439 0.8731143 -1.2191691 0.1708957 -0.2252927 0.1338795 -2.2107959 26 S -3.0098098 0.0473683 -0.1136279 -0.0307168 -3.1350138 -0.0785125 -0.0363576 0.0029193 -2.2428524 27 S 0.8938953 0.4762901 0.2673439 0.8731143 -1.2191691 -0.1708957 0.2252927 -0.1338795 -2.2107959 28 S -3.1350138 0.0307168 -0.0785125 -0.0473683 -3.0098098 0.1136279 0.0029193 0.0363576 -2.2428524 29 S -1.1568769 0.7357663 -0.0059020 0.2044326 -2.0424342 -0.3976345 -0.1158373 -0.3204609 -1.9315415 30 S -1.2191691 -0.8731143 0.1708957 -0.4762901 0.8938953 0.2673439 0.1338795 0.2252927 -2.2107959 31 S -2.0424342 -0.2044326 -0.3976345 -0.7357663 -1.1568769 0.0059020 -0.3204609 0.1158373 -1.9315415 32 S -3.5208162 -0.0135881 0.0000000 0.0135881 -3.5208162 -0.0000000 -0.0000000 -0.0000000 -2.5522548 33 S -2.9361671 0.0406193 0.0775704 0.0568231 -2.9512676 -0.1153977 0.0248850 0.0411873 -2.0492096 34 S -3.0098098 0.0473683 0.1136279 -0.0307168 -3.1350138 0.0785125 0.0363576 -0.0029193 -2.2428524 35 S -2.9512676 -0.0568231 -0.1153977 -0.0406193 -2.9361671 -0.0775704 0.0411873 -0.0248850 -2.0492096 36 S -1.2191691 -0.8731143 -0.1708957 -0.4762901 0.8938953 -0.2673439 -0.1338795 -0.2252927 -2.2107959 37 S -2.9361671 0.0406193 -0.0775704 0.0568231 -2.9512676 0.1153977 -0.0248850 -0.0411873 -2.0492096 38 S -3.0098098 0.0473683 0.1136279 -0.0307168 -3.1350138 0.0785125 0.0363576 -0.0029193 -2.2428524 39 S -1.2191691 -0.8731143 -0.1708957 -0.4762901 0.8938953 -0.2673439 -0.1338795 -0.2252927 -2.2107959 40 S -2.0424342 -0.2044326 0.3976345 -0.7357663 -1.1568769 -0.0059020 0.3204609 -0.1158373 -1.9315415 41 S 0.8938953 0.4762901 -0.2673439 0.8731143 -1.2191691 0.1708957 -0.2252927 0.1338795 -2.2107959 42 S -3.1350138 0.0307168 0.0785125 -0.0473683 -3.0098098 -0.1136279 -0.0029193 -0.0363576 -2.2428524 43 S -1.1568769 0.7357663 0.0059020 0.2044326 -2.0424342 0.3976345 0.1158373 0.3204609 -1.9315415 44 S -2.9793845 -0.2307693 0.0000000 -0.1320712 -2.9044355 -0.0000000 -0.0000000 -0.0000000 -2.1628299 45 S -1.1568769 0.7357663 0.0059020 0.2044326 -2.0424342 0.3976345 0.1158373 0.3204609 -1.9315415 46 S -2.9793845 -0.2307693 0.0000000 -0.1320712 -2.9044355 -0.0000000 -0.0000000 -0.0000000 -2.1628299 47 S -1.1568769 0.7357663 -0.0059020 0.2044326 -2.0424342 -0.3976345 -0.1158373 -0.3204609 -1.9315415 48 S -2.9361671 0.0406193 -0.0775704 0.0568231 -2.9512676 0.1153977 -0.0248850 -0.0411873 -2.0492096 49 S -2.0424342 -0.2044326 -0.3976345 -0.7357663 -1.1568769 0.0059020 -0.3204609 0.1158373 -1.9315415 50 S -2.9361671 0.0406193 0.0775704 0.0568231 -2.9512676 -0.1153977 0.0248850 0.0411873 -2.0492096 51 S 0.8938953 0.4762901 0.2673439 0.8731143 -1.2191691 -0.1708957 0.2252927 -0.1338795 -2.2107959 52 S -3.0098098 0.0473683 -0.1136279 -0.0307168 -3.1350138 -0.0785125 -0.0363576 0.0029193 -2.2428524 53 S -2.9512676 -0.0568231 -0.1153977 -0.0406193 -2.9361671 -0.0775704 0.0411873 -0.0248850 -2.0492096 54 S -2.9512676 -0.0568231 0.1153977 -0.0406193 -2.9361671 0.0775704 -0.0411873 0.0248850 -2.0492096 55 S -3.1350138 0.0307168 0.0785125 -0.0473683 -3.0098098 -0.1136279 -0.0029193 -0.0363576 -2.2428524 56 S -2.9044355 0.1320712 0.0000000 0.2307693 -2.9793845 -0.0000000 -0.0000000 -0.0000000 -2.1628299 57 S -3.5208162 -0.0135881 0.0000000 0.0135881 -3.5208162 -0.0000000 -0.0000000 -0.0000000 -2.5522548 58 S -2.9512676 -0.0568231 0.1153977 -0.0406193 -2.9361671 0.0775704 -0.0411873 0.0248850 -2.0492096 ---------------------------------------------------------------------------- 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[ 2, 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[ 4, 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[ 21, 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[ 22, 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[ 23, 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[ 24, 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[ 32, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 17:09:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:09:10]------------------------- 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: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.894097329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894097329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114313190000001 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.63542766303429 140.908 2 Pr 0.10377814653934 0.19417262592389 0.64700716195015 140.908 3 Pr 0.60377814653934 0.69417262592389 0.85299283804985 140.908 4 Pr 0.09793804406397 0.20926937426794 0.12747528011953 140.908 5 Pr 0.59793804406397 0.70926937426794 0.37252471988047 140.908 6 Pr 0.19417262592389 0.89622185346066 0.35299283804985 140.908 7 Pr 0.50000000000000 0.00000000000000 0.13542766303429 140.908 8 Pr 0.00000000000000 0.50000000000000 0.86457233696571 140.908 9 Pr 0.80582737407611 0.10377814653934 0.35299283804985 140.908 10 Pr 0.29073062573206 0.59793804406397 0.62747528011953 140.908 11 Pr 0.39622185346066 0.30582737407611 0.85299283804985 140.908 12 Pr 0.40206195593603 0.29073062573206 0.37252471988047 140.908 13 Pr 0.90206195593603 0.79073062573206 0.12747528011953 140.908 14 Pr 0.89622185346066 0.80582737407611 0.64700716195015 140.908 15 Pr 0.69417262592389 0.39622185346066 0.14700716195014 140.908 16 Pr 0.20926937426794 0.90206195593603 0.87252471988047 140.908 17 Pr 0.70926937426794 0.40206195593603 0.62747528011953 140.908 18 Pr 0.00000000000000 0.50000000000000 0.36457233696571 140.908 19 Pr 0.30582737407611 0.60377814653934 0.14700716195014 140.908 20 Pr 0.79073062573206 0.09793804406397 0.87252471988047 140.908 21 S 0.00000000000000 0.50000000000000 0.68392314020717 32.065 22 S 0.71980076795074 0.94354367775837 0.50125656994144 32.065 23 S 0.63955235055547 0.17248315074593 0.49987187186198 32.065 24 S 0.59758716276197 0.70007395250457 0.67569793611456 32.065 25 S 0.55645632224163 0.21980076795074 0.00125656994144 32.065 26 S 0.70007395250457 0.40241283723803 0.32430206388544 32.065 27 S 0.05645632224163 0.71980076795074 0.49874343005856 32.065 28 S 0.90241283723803 0.79992604749543 0.82430206388544 32.065 29 S 0.67248315074593 0.86044764944453 0.99987187186198 32.065 30 S 0.78019923204926 0.55645632224163 0.99874343005856 32.065 31 S 0.13955235055547 0.67248315074593 0.00012812813802 32.065 32 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 33 S 0.89755984521281 0.80209294564007 0.31217869091761 32.065 34 S 0.20007395250457 0.90241283723803 0.17569793611456 32.065 35 S 0.30209294564007 0.60244015478719 0.81217869091761 32.065 36 S 0.21980076795074 0.44354367775837 0.99874343005856 32.065 37 S 0.10244015478719 0.19790705435993 0.31217869091761 32.065 38 S 0.29992604749543 0.59758716276197 0.32430206388544 32.065 39 S 0.28019923204926 0.05645632224163 0.50125656994144 32.065 40 S 0.86044764944453 0.32751684925407 0.00012812813802 32.065 41 S 0.94354367775837 0.28019923204926 0.49874343005856 32.065 42 S 0.09758716276197 0.20007395250457 0.82430206388544 32.065 43 S 0.32751684925407 0.13955235055547 0.99987187186198 32.065 44 S 0.50000000000000 0.00000000000000 0.31607685979283 32.065 45 S 0.17248315074593 0.36044764944453 0.50012812813802 32.065 46 S 0.00000000000000 0.50000000000000 0.18392314020717 32.065 47 S 0.82751684925407 0.63955235055547 0.50012812813802 32.065 48 S 0.39755984521281 0.30209294564007 0.18782130908239 32.065 49 S 0.36044764944453 0.82751684925407 0.49987187186198 32.065 50 S 0.60244015478719 0.69790705435993 0.18782130908239 32.065 51 S 0.44354367775837 0.78019923204926 0.00125656994144 32.065 52 S 0.79992604749543 0.09758716276197 0.17569793611456 32.065 53 S 0.19790705435993 0.89755984521281 0.68782130908239 32.065 54 S 0.69790705435993 0.39755984521281 0.81217869091761 32.065 55 S 0.40241283723803 0.29992604749543 0.67569793611456 32.065 56 S 0.50000000000000 0.00000000000000 0.81607685979283 32.065 57 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 58 S 0.80209294564007 0.10244015478719 0.68782130908239 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.894097329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.894097329999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.114313190000001 Atomic positions (fractional): 1 Pr 0.50000000000000 0.00000000000000 0.63542766303429 140.908 > 1 2 Pr 0.10377814653934 0.19417262592389 0.64700716195015 140.908 > 2 3 Pr 0.60377814653934 0.69417262592389 0.85299283804985 140.908 > 3 4 Pr 0.09793804406397 0.20926937426794 0.12747528011953 140.908 > 4 5 Pr 0.59793804406397 0.70926937426794 0.37252471988047 140.908 > 5 6 Pr 0.19417262592389 0.89622185346066 0.35299283804985 140.908 > 6 7 Pr 0.50000000000000 0.00000000000000 0.13542766303429 140.908 > 7 8 Pr 0.00000000000000 0.50000000000000 0.86457233696571 140.908 > 8 9 Pr 0.80582737407611 0.10377814653934 0.35299283804985 140.908 > 9 10 Pr 0.29073062573206 0.59793804406397 0.62747528011953 140.908 > 10 11 Pr 0.39622185346066 0.30582737407611 0.85299283804985 140.908 > 11 12 Pr 0.40206195593603 0.29073062573206 0.37252471988047 140.908 > 12 13 Pr 0.90206195593603 0.79073062573206 0.12747528011953 140.908 > 13 14 Pr 0.89622185346066 0.80582737407611 0.64700716195015 140.908 > 14 15 Pr 0.69417262592389 0.39622185346066 0.14700716195014 140.908 > 15 16 Pr 0.20926937426794 0.90206195593603 0.87252471988047 140.908 > 16 17 Pr 0.70926937426794 0.40206195593603 0.62747528011953 140.908 > 17 18 Pr 0.00000000000000 0.50000000000000 0.36457233696571 140.908 > 18 19 Pr 0.30582737407611 0.60377814653934 0.14700716195014 140.908 > 19 20 Pr 0.79073062573206 0.09793804406397 0.87252471988047 140.908 > 20 21 S 0.00000000000000 0.50000000000000 0.68392314020717 32.065 > 21 22 S 0.71980076795074 0.94354367775837 0.50125656994144 32.065 > 22 23 S 0.63955235055547 0.17248315074593 0.49987187186198 32.065 > 23 24 S 0.59758716276197 0.70007395250457 0.67569793611456 32.065 > 24 25 S 0.55645632224163 0.21980076795074 0.00125656994144 32.065 > 25 26 S 0.70007395250457 0.40241283723803 0.32430206388544 32.065 > 26 27 S 0.05645632224163 0.71980076795074 0.49874343005856 32.065 > 27 28 S 0.90241283723803 0.79992604749543 0.82430206388544 32.065 > 28 29 S 0.67248315074593 0.86044764944453 0.99987187186198 32.065 > 29 30 S 0.78019923204926 0.55645632224163 0.99874343005856 32.065 > 30 31 S 0.13955235055547 0.67248315074593 0.00012812813802 32.065 > 31 32 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 32 33 S 0.89755984521281 0.80209294564007 0.31217869091761 32.065 > 33 34 S 0.20007395250457 0.90241283723803 0.17569793611456 32.065 > 34 35 S 0.30209294564007 0.60244015478719 0.81217869091761 32.065 > 35 36 S 0.21980076795074 0.44354367775837 0.99874343005856 32.065 > 36 37 S 0.10244015478719 0.19790705435993 0.31217869091761 32.065 > 37 38 S 0.29992604749543 0.59758716276197 0.32430206388544 32.065 > 38 39 S 0.28019923204926 0.05645632224163 0.50125656994144 32.065 > 39 40 S 0.86044764944453 0.32751684925407 0.00012812813802 32.065 > 40 41 S 0.94354367775837 0.28019923204926 0.49874343005856 32.065 > 41 42 S 0.09758716276197 0.20007395250457 0.82430206388544 32.065 > 42 43 S 0.32751684925407 0.13955235055547 0.99987187186198 32.065 > 43 44 S 0.50000000000000 0.00000000000000 0.31607685979283 32.065 > 44 45 S 0.17248315074593 0.36044764944453 0.50012812813802 32.065 > 45 46 S 0.00000000000000 0.50000000000000 0.18392314020717 32.065 > 46 47 S 0.82751684925407 0.63955235055547 0.50012812813802 32.065 > 47 48 S 0.39755984521281 0.30209294564007 0.18782130908239 32.065 > 48 49 S 0.36044764944453 0.82751684925407 0.49987187186198 32.065 > 49 50 S 0.60244015478719 0.69790705435993 0.18782130908239 32.065 > 50 51 S 0.44354367775837 0.78019923204926 0.00125656994144 32.065 > 51 52 S 0.79992604749543 0.09758716276197 0.17569793611456 32.065 > 52 53 S 0.19790705435993 0.89755984521281 0.68782130908239 32.065 > 53 54 S 0.69790705435993 0.39755984521281 0.81217869091761 32.065 > 54 55 S 0.40241283723803 0.29992604749543 0.67569793611456 32.065 > 55 56 S 0.50000000000000 0.00000000000000 0.81607685979283 32.065 > 56 57 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 57 58 S 0.80209294564007 0.10244015478719 0.68782130908239 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0470984 -0.0000101 0.0000000 0.0000101 10.0470984 0.0000000 0.0000000 0.0000000 8.4347840 -------------------------- Born effective charges -------------------------- 1 Pr 4.3064096 0.2307542 0.0000000 0.1485540 3.5600831 -0.0000000 -0.0000000 -0.0000000 4.2018072 2 Pr 4.0272745 -0.1829285 -0.1393912 -0.3639986 3.9611447 -0.1470255 -0.0725914 -0.4820275 4.2750231 3 Pr 4.0272745 -0.1829285 0.1393912 -0.3639986 3.9611447 0.1470255 0.0725914 0.4820275 4.2750231 4 Pr 4.2151283 -0.1770039 0.0568171 0.1854141 4.1223675 -0.2237828 -0.0616980 0.0939615 3.7779514 5 Pr 4.2151283 -0.1770039 -0.0568171 0.1854141 4.1223675 0.2237828 0.0616980 -0.0939615 3.7779514 6 Pr 3.9611447 0.3639986 0.1470255 0.1829285 4.0272745 -0.1393912 0.4820275 -0.0725914 4.2750231 7 Pr 3.5600831 -0.1485540 0.0000000 -0.2307542 4.3064096 -0.0000000 -0.0000000 -0.0000000 4.2018072 8 Pr 4.3064096 0.2307542 0.0000000 0.1485540 3.5600831 -0.0000000 -0.0000000 -0.0000000 4.2018072 9 Pr 3.9611447 0.3639986 -0.1470255 0.1829285 4.0272745 0.1393912 -0.4820275 0.0725914 4.2750231 10 Pr 4.1223675 -0.1854141 0.2237828 0.1770039 4.2151283 0.0568171 -0.0939615 -0.0616980 3.7779514 11 Pr 4.0272745 -0.1829285 -0.1393912 -0.3639986 3.9611447 -0.1470255 -0.0725914 -0.4820275 4.2750231 12 Pr 4.2151283 -0.1770039 0.0568171 0.1854141 4.1223675 -0.2237828 -0.0616980 0.0939615 3.7779514 13 Pr 4.2151283 -0.1770039 -0.0568171 0.1854141 4.1223675 0.2237828 0.0616980 -0.0939615 3.7779514 14 Pr 4.0272745 -0.1829285 0.1393912 -0.3639986 3.9611447 0.1470255 0.0725914 0.4820275 4.2750231 15 Pr 3.9611447 0.3639986 -0.1470255 0.1829285 4.0272745 0.1393912 -0.4820275 0.0725914 4.2750231 16 Pr 4.1223675 -0.1854141 0.2237828 0.1770039 4.2151283 0.0568171 -0.0939615 -0.0616980 3.7779514 17 Pr 4.1223675 -0.1854141 -0.2237828 0.1770039 4.2151283 -0.0568171 0.0939615 0.0616980 3.7779514 18 Pr 3.5600831 -0.1485540 0.0000000 -0.2307542 4.3064096 -0.0000000 -0.0000000 -0.0000000 4.2018072 19 Pr 3.9611447 0.3639986 0.1470255 0.1829285 4.0272745 -0.1393912 0.4820275 -0.0725914 4.2750231 20 Pr 4.1223675 -0.1854141 -0.2237828 0.1770039 4.2151283 -0.0568171 0.0939615 0.0616980 3.7779514 21 S -2.9044355 0.1320712 0.0000000 0.2307693 -2.9793845 -0.0000000 -0.0000000 -0.0000000 -2.1628299 22 S -1.2191691 -0.8731143 0.1708957 -0.4762901 0.8938953 0.2673439 0.1338795 0.2252927 -2.2107959 23 S -2.0424342 -0.2044326 0.3976345 -0.7357663 -1.1568769 -0.0059020 0.3204609 -0.1158373 -1.9315415 24 S -3.1350138 0.0307168 -0.0785125 -0.0473683 -3.0098098 0.1136279 0.0029193 0.0363576 -2.2428524 25 S 0.8938953 0.4762901 -0.2673439 0.8731143 -1.2191691 0.1708957 -0.2252927 0.1338795 -2.2107959 26 S -3.0098098 0.0473683 -0.1136279 -0.0307168 -3.1350138 -0.0785125 -0.0363576 0.0029193 -2.2428524 27 S 0.8938953 0.4762901 0.2673439 0.8731143 -1.2191691 -0.1708957 0.2252927 -0.1338795 -2.2107959 28 S -3.1350138 0.0307168 -0.0785125 -0.0473683 -3.0098098 0.1136279 0.0029193 0.0363576 -2.2428524 29 S -1.1568769 0.7357663 -0.0059020 0.2044326 -2.0424342 -0.3976345 -0.1158373 -0.3204609 -1.9315415 30 S -1.2191691 -0.8731143 0.1708957 -0.4762901 0.8938953 0.2673439 0.1338795 0.2252927 -2.2107959 31 S -2.0424342 -0.2044326 -0.3976345 -0.7357663 -1.1568769 0.0059020 -0.3204609 0.1158373 -1.9315415 32 S -3.5208162 -0.0135881 0.0000000 0.0135881 -3.5208162 -0.0000000 -0.0000000 -0.0000000 -2.5522548 33 S -2.9361671 0.0406193 0.0775704 0.0568231 -2.9512676 -0.1153977 0.0248850 0.0411873 -2.0492096 34 S -3.0098098 0.0473683 0.1136279 -0.0307168 -3.1350138 0.0785125 0.0363576 -0.0029193 -2.2428524 35 S -2.9512676 -0.0568231 -0.1153977 -0.0406193 -2.9361671 -0.0775704 0.0411873 -0.0248850 -2.0492096 36 S -1.2191691 -0.8731143 -0.1708957 -0.4762901 0.8938953 -0.2673439 -0.1338795 -0.2252927 -2.2107959 37 S -2.9361671 0.0406193 -0.0775704 0.0568231 -2.9512676 0.1153977 -0.0248850 -0.0411873 -2.0492096 38 S -3.0098098 0.0473683 0.1136279 -0.0307168 -3.1350138 0.0785125 0.0363576 -0.0029193 -2.2428524 39 S -1.2191691 -0.8731143 -0.1708957 -0.4762901 0.8938953 -0.2673439 -0.1338795 -0.2252927 -2.2107959 40 S -2.0424342 -0.2044326 0.3976345 -0.7357663 -1.1568769 -0.0059020 0.3204609 -0.1158373 -1.9315415 41 S 0.8938953 0.4762901 -0.2673439 0.8731143 -1.2191691 0.1708957 -0.2252927 0.1338795 -2.2107959 42 S -3.1350138 0.0307168 0.0785125 -0.0473683 -3.0098098 -0.1136279 -0.0029193 -0.0363576 -2.2428524 43 S -1.1568769 0.7357663 0.0059020 0.2044326 -2.0424342 0.3976345 0.1158373 0.3204609 -1.9315415 44 S -2.9793845 -0.2307693 0.0000000 -0.1320712 -2.9044355 -0.0000000 -0.0000000 -0.0000000 -2.1628299 45 S -1.1568769 0.7357663 0.0059020 0.2044326 -2.0424342 0.3976345 0.1158373 0.3204609 -1.9315415 46 S -2.9793845 -0.2307693 0.0000000 -0.1320712 -2.9044355 -0.0000000 -0.0000000 -0.0000000 -2.1628299 47 S -1.1568769 0.7357663 -0.0059020 0.2044326 -2.0424342 -0.3976345 -0.1158373 -0.3204609 -1.9315415 48 S -2.9361671 0.0406193 -0.0775704 0.0568231 -2.9512676 0.1153977 -0.0248850 -0.0411873 -2.0492096 49 S -2.0424342 -0.2044326 -0.3976345 -0.7357663 -1.1568769 0.0059020 -0.3204609 0.1158373 -1.9315415 50 S -2.9361671 0.0406193 0.0775704 0.0568231 -2.9512676 -0.1153977 0.0248850 0.0411873 -2.0492096 51 S 0.8938953 0.4762901 0.2673439 0.8731143 -1.2191691 -0.1708957 0.2252927 -0.1338795 -2.2107959 52 S -3.0098098 0.0473683 -0.1136279 -0.0307168 -3.1350138 -0.0785125 -0.0363576 0.0029193 -2.2428524 53 S -2.9512676 -0.0568231 -0.1153977 -0.0406193 -2.9361671 -0.0775704 0.0411873 -0.0248850 -2.0492096 54 S -2.9512676 -0.0568231 0.1153977 -0.0406193 -2.9361671 0.0775704 -0.0411873 0.0248850 -2.0492096 55 S -3.1350138 0.0307168 0.0785125 -0.0473683 -3.0098098 -0.1136279 -0.0029193 -0.0363576 -2.2428524 56 S -2.9044355 0.1320712 0.0000000 0.2307693 -2.9793845 -0.0000000 -0.0000000 -0.0000000 -2.1628299 57 S -3.5208162 -0.0135881 0.0000000 0.0135881 -3.5208162 -0.0000000 -0.0000000 -0.0000000 -2.5522548 58 S -2.9512676 -0.0568231 0.1153977 -0.0406193 -2.9361671 0.0775704 -0.0411873 0.0248850 -2.0492096 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/22) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 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 1.494 ( 0.000 0.000 -0.000) 0.000 1.494 ( 0.000 -0.000 0.000) 0.000 1.571 ( -0.000 0.000 -0.000) 0.000 1.571 ( -0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 -0.000) 0.000 2.182 ( 0.000 -0.000 -0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 -0.000) 0.000 2.436 ( -0.000 0.000 -0.000) 0.000 2.550 ( -0.000 0.000 -0.000) 0.000 2.566 ( -0.000 0.000 0.000) 0.000 2.566 ( -0.000 0.000 0.000) 0.000 2.602 ( -0.000 0.000 -0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 -0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.919 ( -0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 -0.000 -0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 -0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.175 ( -0.000 0.000 -0.000) 0.000 3.175 ( 0.000 0.000 -0.000) 0.000 3.282 ( 0.000 -0.000 0.000) 0.000 3.296 ( 0.000 0.000 -0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 -0.000 -0.000) 0.000 4.036 ( -0.000 -0.000 -0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.186 ( 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 4.276 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 -0.000) 0.000 4.331 ( 0.000 -0.000 0.000) 0.000 4.349 ( 0.000 -0.000 -0.000) 0.000 4.430 ( 0.000 -0.000 -0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 -0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.528 ( -0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.659 ( -0.000 0.000 0.000) 0.000 4.674 ( 0.000 -0.000 -0.000) 0.000 4.695 ( -0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 -0.000) 0.000 5.070 ( -0.000 0.000 0.000) 0.000 5.070 ( -0.000 0.000 -0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.354 ( -0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 -0.000) 0.000 5.720 ( 0.000 -0.000 0.000) 0.000 5.720 ( 0.000 0.000 -0.000) 0.000 5.973 ( -0.000 -0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 -0.000) 0.000 6.119 ( 0.000 0.000 0.000) 0.000 6.119 ( -0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 -0.000) 0.000 6.162 ( 0.000 0.000 -0.000) 0.000 6.219 ( -0.000 0.000 0.000) 0.000 6.219 ( 0.000 0.000 -0.000) 0.000 6.298 ( 0.000 0.000 0.000) 0.000 6.337 ( 0.000 -0.000 0.000) 0.000 6.337 ( 0.000 -0.000 -0.000) 0.000 6.369 ( 0.000 0.000 -0.000) 0.000 6.369 ( -0.000 0.000 0.000) 0.000 6.406 ( 0.000 0.000 -0.000) 0.000 6.478 ( 0.000 -0.000 -0.000) 0.000 6.528 ( 0.000 0.000 -0.000) 0.000 6.581 ( 0.000 0.000 -0.000) 0.000 6.614 ( 0.000 0.000 -0.000) 0.000 6.616 ( 0.000 0.000 0.000) 0.000 6.616 ( 0.000 0.000 -0.000) 0.000 6.663 ( 0.000 0.000 -0.000) 0.000 6.671 ( -0.000 0.000 -0.000) 0.000 6.680 ( 0.000 0.000 -0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.747 ( 0.000 0.000 0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 6.793 ( -0.000 0.000 0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 6.840 ( -0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 -0.000) 0.000 6.842 ( 0.000 -0.000 0.000) 0.000 6.861 ( -0.000 -0.000 0.000) 0.000 6.872 ( 0.000 0.000 -0.000) 0.000 6.872 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 -0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 -0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.007 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 -0.000) 0.000 7.237 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 -0.000) 0.000 7.405 ( 0.000 0.000 -0.000) 0.000 7.412 ( 0.000 0.000 -0.000) 0.000 7.439 ( -0.000 0.000 0.000) 0.000 7.479 ( 0.000 -0.000 0.000) 0.000 7.670 ( 0.000 0.000 0.000) 0.000 7.670 ( 0.000 -0.000 -0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 7.843 ( -0.000 0.000 0.000) 0.000 7.907 ( -0.000 0.000 0.000) 0.000 7.986 ( 0.000 0.000 0.000) 0.000 7.986 ( 0.000 0.000 -0.000) 0.000 8.043 ( -0.000 0.000 -0.000) 0.000 8.063 ( -0.000 0.000 0.000) 0.000 8.063 ( -0.000 0.000 0.000) 0.000 8.104 ( 0.000 -0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.173 ( 0.000 -0.000 0.000) 0.000 8.185 ( 0.000 0.000 -0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 -0.000) 0.000 8.217 ( 0.000 0.000 0.000) 0.000 8.248 ( -0.000 0.000 0.000) 0.000 8.248 ( 0.000 0.000 0.000) 0.000 8.285 ( -0.000 0.000 0.000) 0.000 8.414 ( 0.000 -0.000 -0.000) 0.000 8.558 ( 0.000 0.000 -0.000) 0.000 8.625 ( 0.000 0.000 0.000) 0.000 8.673 ( 0.000 0.000 -0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 -0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.146 ( -0.000 0.000 -0.000) 0.000 10.817 ( -0.000 0.000 0.000) 0.000 10.817 ( 0.000 -0.000 0.000) 0.000 10.817 ( 0.000 0.000 0.000) 0.000 10.817 ( 0.000 0.000 0.000) 0.000 10.878 ( 0.000 0.000 0.000) 0.000 10.888 ( 0.000 0.000 0.000) 0.000 10.964 ( 0.000 0.000 0.000) 0.000 10.969 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/22) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 23.485 -0.294 0.000) 23.487 0.511 ( 27.091 17.204 0.000) 32.092 0.929 ( 48.431 -9.409 0.000) 49.336 1.571 ( 7.710 6.218 0.000) 9.905 1.613 ( 4.418 7.266 0.000) 8.504 1.633 ( 12.946 -5.326 0.000) 13.998 1.698 ( 11.819 -6.058 0.000) 13.281 2.126 ( -12.639 3.528 0.000) 13.122 2.147 ( -5.841 4.014 0.000) 7.087 2.201 ( -1.287 2.642 0.000) 2.939 2.232 ( -1.870 -3.865 0.000) 4.294 2.288 ( 5.704 -2.066 0.000) 6.066 2.310 ( -3.681 -7.843 0.000) 8.663 2.367 ( -12.873 -3.308 0.000) 13.291 2.404 ( 0.518 3.241 0.000) 3.282 2.411 ( -10.106 0.578 0.000) 10.123 2.551 ( -4.676 3.090 0.000) 5.605 2.553 ( -9.819 1.892 0.000) 9.999 2.560 ( -4.918 -0.730 0.000) 4.972 2.570 ( 5.518 2.404 0.000) 6.019 2.614 ( -2.158 -2.441 0.000) 3.258 2.618 ( -1.655 2.564 0.000) 3.052 2.640 ( -11.674 -4.156 0.000) 12.392 2.655 ( -2.482 2.585 0.000) 3.584 2.698 ( -8.727 -6.127 0.000) 10.663 2.703 ( -9.905 3.242 0.000) 10.422 2.786 ( 0.143 -1.294 0.000) 1.302 2.839 ( -1.865 5.418 0.000) 5.730 2.892 ( -4.322 -6.006 0.000) 7.399 2.920 ( 0.926 -7.870 0.000) 7.924 2.963 ( -5.043 -15.292 0.000) 16.102 2.979 ( 4.691 -1.021 0.000) 4.800 3.016 ( 7.314 0.621 0.000) 7.340 3.105 ( 8.645 6.075 0.000) 10.566 3.164 ( 11.030 16.468 0.000) 19.820 3.178 ( 11.744 0.668 0.000) 11.763 3.220 ( -2.120 -3.519 0.000) 4.108 3.266 ( 5.919 17.752 0.000) 18.713 3.315 ( 15.318 -9.979 0.000) 18.282 3.324 ( 3.254 8.604 0.000) 9.199 3.427 ( 7.206 -3.199 0.000) 7.884 3.514 ( 13.743 -2.245 0.000) 13.925 3.517 ( 19.281 -5.436 0.000) 20.033 3.812 ( -13.024 4.546 0.000) 13.794 3.910 ( -8.603 1.648 0.000) 8.759 3.926 ( -3.506 -6.113 0.000) 7.047 3.985 ( -9.248 -2.348 0.000) 9.541 4.064 ( -6.235 2.508 0.000) 6.721 4.075 ( -4.259 4.021 0.000) 5.858 4.118 ( -4.953 -5.816 0.000) 7.639 4.124 ( -6.270 2.434 0.000) 6.726 4.139 ( -3.978 3.352 0.000) 5.202 4.230 ( -4.855 -5.264 0.000) 7.161 4.244 ( -0.417 -3.832 0.000) 3.855 4.285 ( 0.741 3.259 0.000) 3.342 4.300 ( -0.870 -2.446 0.000) 2.596 4.310 ( -4.447 3.058 0.000) 5.397 4.388 ( -1.966 -4.701 0.000) 5.095 4.406 ( 2.599 0.936 0.000) 2.762 4.420 ( 1.968 5.931 0.000) 6.249 4.481 ( 1.365 1.173 0.000) 1.800 4.496 ( 3.546 -6.628 0.000) 7.517 4.549 ( -2.222 -2.454 0.000) 3.310 4.592 ( 6.758 4.778 0.000) 8.277 4.631 ( 6.182 1.728 0.000) 6.419 4.644 ( -1.268 1.489 0.000) 1.956 4.696 ( 2.830 -0.410 0.000) 2.859 4.757 ( 5.379 -1.398 0.000) 5.558 5.013 ( -4.583 -0.590 0.000) 4.620 5.016 ( -4.625 3.609 0.000) 5.866 5.038 ( -1.262 0.589 0.000) 1.393 5.066 ( -0.552 -4.013 0.000) 4.051 5.350 ( 1.105 1.570 0.000) 1.919 5.385 ( 3.429 -0.763 0.000) 3.513 5.426 ( 0.649 0.277 0.000) 0.706 5.465 ( -1.016 -0.553 0.000) 1.157 5.698 ( 0.066 -0.033 0.000) 0.073 5.713 ( -0.744 0.074 0.000) 0.748 5.727 ( 0.617 0.254 0.000) 0.667 5.730 ( 1.857 -0.278 0.000) 1.878 5.956 ( -1.615 1.132 0.000) 1.972 6.016 ( -3.559 -0.840 0.000) 3.657 6.017 ( 0.911 -2.194 0.000) 2.376 6.092 ( -2.849 0.729 0.000) 2.941 6.120 ( -0.906 4.332 0.000) 4.426 6.177 ( 0.381 -1.009 0.000) 1.079 6.193 ( -2.793 0.880 0.000) 2.929 6.209 ( -2.278 0.686 0.000) 2.379 6.213 ( 0.250 3.549 0.000) 3.558 6.229 ( 1.888 -0.246 0.000) 1.904 6.241 ( -1.975 -3.211 0.000) 3.770 6.345 ( -1.510 0.947 0.000) 1.782 6.377 ( 0.127 -0.547 0.000) 0.561 6.402 ( 0.318 -1.372 0.000) 1.409 6.415 ( 0.973 0.318 0.000) 1.023 6.488 ( -4.051 -1.888 0.000) 4.469 6.495 ( 1.691 -0.228 0.000) 1.706 6.534 ( -2.825 4.150 0.000) 5.021 6.558 ( -2.794 2.057 0.000) 3.470 6.576 ( -1.805 -2.760 0.000) 3.298 6.593 ( -0.566 -1.566 0.000) 1.666 6.623 ( -0.115 -1.218 0.000) 1.224 6.655 ( -0.442 -1.633 0.000) 1.692 6.674 ( -6.648 1.832 0.000) 6.896 6.678 ( -1.566 1.787 0.000) 2.376 6.731 ( -2.591 -1.617 0.000) 3.054 6.735 ( 1.230 2.067 0.000) 2.406 6.763 ( -1.123 3.068 0.000) 3.267 6.764 ( -10.354 1.692 0.000) 10.492 6.817 ( 0.962 1.343 0.000) 1.652 6.840 ( -0.364 -3.999 0.000) 4.016 6.861 ( -1.128 -0.376 0.000) 1.189 6.868 ( 0.963 -1.914 0.000) 2.142 6.904 ( 3.712 0.613 0.000) 3.763 6.907 ( 3.079 -0.827 0.000) 3.188 6.908 ( -2.068 3.267 0.000) 3.867 6.942 ( -0.127 -2.966 0.000) 2.969 6.949 ( 6.037 -2.817 0.000) 6.662 6.988 ( 3.793 1.312 0.000) 4.013 6.998 ( 2.126 0.322 0.000) 2.151 7.010 ( -0.940 -6.529 0.000) 6.596 7.048 ( 5.975 0.526 0.000) 5.998 7.090 ( 0.626 2.631 0.000) 2.704 7.116 ( 0.171 -1.596 0.000) 1.605 7.174 ( 0.795 5.480 0.000) 5.537 7.253 ( -2.059 -2.704 0.000) 3.398 7.265 ( 3.197 0.952 0.000) 3.336 7.300 ( 2.452 2.367 0.000) 3.408 7.323 ( 5.741 -1.317 0.000) 5.890 7.371 ( 7.594 -0.230 0.000) 7.597 7.441 ( 2.067 4.464 0.000) 4.919 7.466 ( 3.055 -0.952 0.000) 3.200 7.511 ( 5.092 0.804 0.000) 5.155 7.539 ( 7.792 -2.544 0.000) 8.197 7.653 ( 1.245 -0.146 0.000) 1.253 7.684 ( 1.826 0.060 0.000) 1.827 7.686 ( -2.303 0.538 0.000) 2.365 7.714 ( 0.448 -0.272 0.000) 0.524 7.869 ( 1.803 -0.356 0.000) 1.838 7.888 ( -1.503 -0.304 0.000) 1.534 7.930 ( -2.587 1.556 0.000) 3.019 7.961 ( -2.227 -2.840 0.000) 3.609 8.016 ( -3.836 -1.120 0.000) 3.996 8.048 ( 0.149 0.576 0.000) 0.595 8.063 ( -0.065 0.861 0.000) 0.863 8.112 ( -0.425 -0.287 0.000) 0.513 8.133 ( -3.034 0.000 0.000) 3.034 8.142 ( -3.018 0.691 0.000) 3.096 8.157 ( -2.027 0.762 0.000) 2.166 8.164 ( -0.855 0.162 0.000) 0.870 8.198 ( -1.406 0.333 0.000) 1.445 8.211 ( -2.536 -1.213 0.000) 2.811 8.233 ( -0.764 0.455 0.000) 0.889 8.246 ( 1.606 0.536 0.000) 1.694 8.281 ( -1.487 0.323 0.000) 1.521 8.420 ( 0.477 0.076 0.000) 0.483 8.422 ( -3.437 -2.619 0.000) 4.321 8.570 ( -4.420 0.888 0.000) 4.508 8.596 ( 3.276 -0.501 0.000) 3.314 8.690 ( 2.056 0.090 0.000) 2.058 8.991 ( -3.324 0.023 0.000) 3.324 9.011 ( -2.372 -2.300 0.000) 3.304 9.040 ( 1.368 -0.062 0.000) 1.369 9.063 ( 1.372 0.999 0.000) 1.698 9.117 ( 0.518 0.052 0.000) 0.521 9.145 ( -0.212 -0.023 0.000) 0.213 10.819 ( 0.183 0.110 0.000) 0.214 10.819 ( 0.180 0.116 0.000) 0.214 10.821 ( 0.313 -0.114 0.000) 0.333 10.864 ( -0.796 -0.064 0.000) 0.799 10.884 ( 0.648 0.019 0.000) 0.648 10.894 ( 0.437 -0.148 0.000) 0.461 10.963 ( -0.212 -0.014 0.000) 0.212 10.964 ( -0.476 0.002 0.000) 0.476 ======================= Grid point 2 (3/22) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 23.216 -1.079 0.000) 23.241 1.012 ( 26.167 17.473 0.000) 31.464 1.641 ( -6.994 2.055 0.000) 7.290 1.718 ( 4.885 7.811 0.000) 9.212 1.791 ( 31.721 -2.615 0.000) 31.828 1.836 ( 14.886 1.971 0.000) 15.016 1.904 ( 6.795 -1.690 0.000) 7.002 1.970 ( -18.176 -12.656 0.000) 22.148 2.017 ( -3.943 3.697 0.000) 5.406 2.033 ( 8.551 -2.121 0.000) 8.811 2.193 ( -4.077 -8.820 0.000) 9.717 2.239 ( -1.255 6.155 0.000) 6.282 2.268 ( -1.920 3.442 0.000) 3.942 2.280 ( 1.423 -4.278 0.000) 4.509 2.301 ( -6.196 -4.372 0.000) 7.583 2.342 ( -4.375 4.078 0.000) 5.981 2.395 ( -10.121 -5.072 0.000) 11.321 2.417 ( -5.320 0.061 0.000) 5.321 2.476 ( -7.628 -2.414 0.000) 8.001 2.495 ( -6.511 -2.133 0.000) 6.851 2.528 ( -3.768 4.064 0.000) 5.542 2.541 ( -1.266 3.686 0.000) 3.897 2.552 ( -3.541 4.973 0.000) 6.105 2.568 ( -1.122 -0.348 0.000) 1.175 2.692 ( 3.201 0.959 0.000) 3.341 2.736 ( -4.862 -13.628 0.000) 14.470 2.784 ( 0.965 -1.432 0.000) 1.727 2.849 ( 10.066 -7.353 0.000) 12.466 2.869 ( 1.316 0.740 0.000) 1.510 2.933 ( 2.585 -7.274 0.000) 7.719 2.942 ( 2.151 -4.273 0.000) 4.784 3.022 ( -0.054 5.937 0.000) 5.938 3.124 ( -10.147 0.001 0.000) 10.147 3.222 ( 12.920 -1.859 0.000) 13.053 3.282 ( 8.230 -2.143 0.000) 8.505 3.329 ( 4.948 15.631 0.000) 16.395 3.377 ( 6.283 4.921 0.000) 7.981 3.383 ( 8.770 13.887 0.000) 16.425 3.439 ( 9.686 11.528 0.000) 15.057 3.505 ( 1.101 -5.594 0.000) 5.701 3.506 ( -5.012 -0.087 0.000) 5.013 3.582 ( 1.054 -4.462 0.000) 4.585 3.717 ( -11.439 7.585 0.000) 13.725 3.759 ( -9.483 -4.365 0.000) 10.439 3.791 ( 12.118 -4.037 0.000) 12.773 3.834 ( 7.475 -1.203 0.000) 7.571 3.874 ( -5.204 0.274 0.000) 5.211 3.912 ( -8.291 -1.442 0.000) 8.415 3.927 ( -9.018 0.267 0.000) 9.022 3.972 ( -3.190 -3.076 0.000) 4.431 3.996 ( -4.810 2.512 0.000) 5.427 4.106 ( 0.316 -1.184 0.000) 1.225 4.111 ( -6.885 -3.548 0.000) 7.746 4.197 ( -4.511 0.147 0.000) 4.514 4.262 ( 0.593 -2.048 0.000) 2.132 4.300 ( -0.556 -1.074 0.000) 1.210 4.354 ( -1.334 -2.664 0.000) 2.980 4.358 ( 1.236 -1.197 0.000) 1.721 4.413 ( -4.670 -1.165 0.000) 4.813 4.436 ( 3.908 1.576 0.000) 4.214 4.455 ( -2.773 -1.604 0.000) 3.204 4.545 ( 2.295 0.033 0.000) 2.295 4.566 ( 3.115 -0.601 0.000) 3.172 4.619 ( -0.976 2.808 0.000) 2.973 4.717 ( 5.079 3.707 0.000) 6.288 4.732 ( 3.884 0.607 0.000) 3.931 4.775 ( 4.948 -0.848 0.000) 5.020 4.851 ( 3.453 -0.401 0.000) 3.476 4.916 ( -4.635 -1.516 0.000) 4.877 4.927 ( -4.361 4.490 0.000) 6.259 5.007 ( -1.554 1.090 0.000) 1.898 5.046 ( -1.584 -4.125 0.000) 4.418 5.372 ( 1.269 1.457 0.000) 1.932 5.424 ( -1.387 0.108 0.000) 1.391 5.440 ( 1.909 0.301 0.000) 1.933 5.451 ( 0.239 -1.103 0.000) 1.129 5.699 ( -0.422 1.129 0.000) 1.206 5.708 ( 0.590 -1.378 0.000) 1.499 5.741 ( 0.960 0.491 0.000) 1.078 5.761 ( 1.080 0.324 0.000) 1.127 5.928 ( -0.949 2.341 0.000) 2.526 5.964 ( -2.134 -3.009 0.000) 3.688 6.026 ( -3.176 1.338 0.000) 3.446 6.029 ( -0.125 -3.685 0.000) 3.687 6.099 ( -2.520 1.106 0.000) 2.752 6.116 ( 0.244 5.330 0.000) 5.336 6.137 ( -3.550 4.349 0.000) 5.614 6.157 ( -2.480 -5.209 0.000) 5.770 6.258 ( 3.028 1.279 0.000) 3.287 6.274 ( 2.777 2.455 0.000) 3.707 6.280 ( -1.270 -1.731 0.000) 2.147 6.327 ( 1.707 0.792 0.000) 1.881 6.347 ( -2.912 -0.427 0.000) 2.944 6.392 ( -0.173 -1.850 0.000) 1.858 6.430 ( -1.657 -1.456 0.000) 2.206 6.438 ( 1.126 1.178 0.000) 1.630 6.491 ( -2.775 1.357 0.000) 3.089 6.500 ( -1.234 1.810 0.000) 2.191 6.512 ( -3.131 3.314 0.000) 4.559 6.527 ( -2.951 -4.958 0.000) 5.770 6.555 ( 1.184 -0.336 0.000) 1.231 6.570 ( -3.203 -0.027 0.000) 3.203 6.590 ( -5.061 -1.871 0.000) 5.396 6.617 ( -0.385 -1.098 0.000) 1.164 6.666 ( 1.391 2.064 0.000) 2.490 6.681 ( 0.489 -0.163 0.000) 0.516 6.743 ( 0.847 -4.599 0.000) 4.676 6.746 ( -0.635 5.211 0.000) 5.249 6.775 ( 2.115 6.938 0.000) 7.253 6.811 ( -1.416 0.366 0.000) 1.463 6.831 ( -0.716 -6.704 0.000) 6.742 6.840 ( -2.347 -1.933 0.000) 3.040 6.871 ( 0.491 -2.138 0.000) 2.194 6.875 ( -0.609 3.823 0.000) 3.871 6.928 ( 0.602 2.598 0.000) 2.667 6.942 ( -0.065 -3.180 0.000) 3.180 6.974 ( 2.492 -0.585 0.000) 2.559 7.003 ( -0.108 -5.294 0.000) 5.295 7.010 ( 1.694 -0.838 0.000) 1.890 7.042 ( 2.682 1.504 0.000) 3.075 7.074 ( -1.422 2.128 0.000) 2.559 7.100 ( 5.501 -1.634 0.000) 5.738 7.123 ( -0.340 -4.871 0.000) 4.883 7.190 ( 0.909 8.009 0.000) 8.060 7.199 ( 6.106 0.259 0.000) 6.112 7.233 ( 2.384 -3.229 0.000) 4.014 7.234 ( -3.208 1.402 0.000) 3.501 7.384 ( 5.702 0.498 0.000) 5.724 7.429 ( 3.037 0.448 0.000) 3.070 7.478 ( 1.696 1.487 0.000) 2.255 7.487 ( 2.289 4.097 0.000) 4.693 7.511 ( 2.593 -0.198 0.000) 2.601 7.594 ( 0.116 0.091 0.000) 0.147 7.623 ( 0.710 -0.476 0.000) 0.855 7.645 ( 2.208 2.071 0.000) 3.027 7.697 ( 1.777 -0.538 0.000) 1.857 7.737 ( 2.395 -0.026 0.000) 2.395 7.782 ( 5.561 0.736 0.000) 5.609 7.868 ( -2.556 -1.830 0.000) 3.144 7.873 ( -3.041 1.150 0.000) 3.251 7.888 ( 2.339 -2.093 0.000) 3.139 7.929 ( 0.247 -4.401 0.000) 4.408 7.955 ( -1.467 -2.325 0.000) 2.750 8.042 ( -1.056 1.011 0.000) 1.462 8.049 ( -1.928 2.452 0.000) 3.119 8.073 ( -2.388 2.124 0.000) 3.196 8.078 ( -3.654 -0.420 0.000) 3.678 8.090 ( -1.065 -1.046 0.000) 1.492 8.113 ( -2.070 0.313 0.000) 2.093 8.145 ( -1.279 -0.640 0.000) 1.430 8.180 ( -0.467 -0.159 0.000) 0.493 8.181 ( 0.247 -0.344 0.000) 0.423 8.226 ( -2.082 0.569 0.000) 2.158 8.238 ( -0.599 2.094 0.000) 2.178 8.261 ( -0.186 -0.298 0.000) 0.351 8.338 ( -5.236 -2.592 0.000) 5.842 8.427 ( 0.320 0.260 0.000) 0.413 8.482 ( -3.864 -0.389 0.000) 3.883 8.687 ( 5.814 -0.154 0.000) 5.816 8.752 ( 4.412 0.416 0.000) 4.432 8.910 ( -5.185 0.050 0.000) 5.185 8.943 ( -4.607 -1.305 0.000) 4.789 9.071 ( 1.879 -0.119 0.000) 1.882 9.091 ( 1.294 -0.263 0.000) 1.321 9.121 ( -0.064 0.237 0.000) 0.245 9.135 ( -0.937 -0.007 0.000) 0.937 10.823 ( 0.200 0.220 0.000) 0.297 10.824 ( 0.330 -0.114 0.000) 0.349 10.826 ( 0.197 0.051 0.000) 0.204 10.848 ( -0.835 -0.170 0.000) 0.852 10.900 ( 0.899 0.065 0.000) 0.901 10.904 ( 0.568 -0.098 0.000) 0.576 10.953 ( -0.625 0.016 0.000) 0.626 10.955 ( -0.539 -0.062 0.000) 0.542 ======================= Grid point 3 (4/22) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -21.415 2.395 0.000) 21.549 1.302 ( 21.415 -2.395 0.000) 21.549 1.487 ( -23.472 -16.692 0.000) 28.802 1.487 ( 23.472 16.692 0.000) 28.802 1.905 ( -3.978 1.060 0.000) 4.117 1.905 ( 3.978 -1.060 0.000) 4.117 1.982 ( -4.802 -11.574 0.000) 12.531 1.982 ( 4.802 11.574 0.000) 12.531 2.094 ( -11.769 -7.508 0.000) 13.960 2.094 ( 11.769 7.508 0.000) 13.960 2.242 ( 2.317 -3.139 0.000) 3.902 2.242 ( -2.317 3.139 0.000) 3.902 2.291 ( -12.253 3.537 0.000) 12.753 2.291 ( 12.253 -3.537 0.000) 12.753 2.323 ( 0.032 -1.117 0.000) 1.118 2.323 ( -0.032 1.117 0.000) 1.118 2.339 ( -3.518 -1.237 0.000) 3.729 2.339 ( 3.518 1.237 0.000) 3.729 2.400 ( 4.124 -4.998 0.000) 6.480 2.400 ( -4.124 4.998 0.000) 6.480 2.553 ( -4.084 0.453 0.000) 4.109 2.553 ( 4.084 -0.453 0.000) 4.109 2.579 ( 7.869 -5.313 0.000) 9.494 2.579 ( -7.869 5.313 0.000) 9.494 2.629 ( 13.310 -13.973 0.000) 19.298 2.629 ( -13.310 13.973 0.000) 19.298 2.773 ( -2.552 -3.053 0.000) 3.979 2.773 ( 2.552 3.053 0.000) 3.979 2.912 ( -3.966 -8.888 0.000) 9.733 2.912 ( 3.966 8.888 0.000) 9.733 2.993 ( 2.518 -6.472 0.000) 6.945 2.993 ( -2.518 6.472 0.000) 6.945 3.255 ( 18.674 -9.751 0.000) 21.067 3.255 ( -18.674 9.751 0.000) 21.067 3.337 ( 0.020 -10.369 0.000) 10.369 3.337 ( -0.020 10.369 0.000) 10.369 3.508 ( -2.505 -4.943 0.000) 5.542 3.508 ( 2.505 4.943 0.000) 5.542 3.526 ( 4.972 -4.959 0.000) 7.022 3.526 ( -4.972 4.959 0.000) 7.022 3.561 ( -11.420 -2.461 0.000) 11.683 3.561 ( 11.420 2.461 0.000) 11.683 3.608 ( -4.972 -8.753 0.000) 10.066 3.608 ( 4.972 8.753 0.000) 10.066 3.684 ( -6.198 -0.393 0.000) 6.210 3.684 ( 6.198 0.393 0.000) 6.210 3.922 ( 3.514 -4.690 0.000) 5.860 3.922 ( -3.514 4.690 0.000) 5.860 3.938 ( -3.243 1.311 0.000) 3.498 3.938 ( 3.243 -1.311 0.000) 3.498 4.031 ( -3.534 -0.999 0.000) 3.673 4.031 ( 3.534 0.999 0.000) 3.673 4.135 ( -2.450 -0.232 0.000) 2.461 4.135 ( 2.450 0.232 0.000) 2.461 4.270 ( 1.262 -1.238 0.000) 1.768 4.270 ( -1.262 1.238 0.000) 1.768 4.341 ( -0.866 -1.462 0.000) 1.699 4.341 ( 0.866 1.462 0.000) 1.699 4.379 ( -3.906 0.083 0.000) 3.907 4.379 ( 3.906 -0.083 0.000) 3.907 4.549 ( -4.088 -1.489 0.000) 4.350 4.549 ( 4.088 1.489 0.000) 4.350 4.598 ( 0.691 -2.308 0.000) 2.409 4.598 ( -0.691 2.308 0.000) 2.409 4.765 ( -0.293 -0.714 0.000) 0.771 4.765 ( 0.293 0.714 0.000) 0.771 4.854 ( -2.255 0.959 0.000) 2.451 4.854 ( 2.255 -0.959 0.000) 2.451 4.876 ( 0.053 -4.360 0.000) 4.360 4.876 ( -0.053 4.360 0.000) 4.360 5.011 ( -1.825 -2.331 0.000) 2.960 5.011 ( 1.825 2.331 0.000) 2.960 5.396 ( -1.354 -0.779 0.000) 1.563 5.396 ( 1.354 0.779 0.000) 1.563 5.456 ( -0.063 -0.910 0.000) 0.913 5.456 ( 0.063 0.910 0.000) 0.913 5.705 ( -0.770 -1.912 0.000) 2.062 5.705 ( 0.770 1.912 0.000) 2.062 5.761 ( -0.913 -0.190 0.000) 0.932 5.761 ( 0.913 0.190 0.000) 0.932 5.932 ( -1.241 -3.962 0.000) 4.152 5.932 ( 1.241 3.962 0.000) 4.152 6.007 ( -1.132 -1.189 0.000) 1.641 6.007 ( 1.132 1.189 0.000) 1.641 6.090 ( -1.102 0.432 0.000) 1.183 6.090 ( 1.102 -0.432 0.000) 1.183 6.126 ( -0.912 -5.404 0.000) 5.480 6.126 ( 0.912 5.404 0.000) 5.480 6.264 ( 0.812 -1.425 0.000) 1.640 6.264 ( -0.812 1.425 0.000) 1.640 6.308 ( -2.313 -1.544 0.000) 2.781 6.308 ( 2.313 1.544 0.000) 2.781 6.383 ( -4.112 -3.889 0.000) 5.660 6.383 ( 4.112 3.889 0.000) 5.660 6.446 ( -3.446 0.654 0.000) 3.507 6.446 ( 3.446 -0.654 0.000) 3.507 6.462 ( -2.210 -1.206 0.000) 2.518 6.462 ( 2.210 1.206 0.000) 2.518 6.492 ( -0.569 -3.270 0.000) 3.320 6.492 ( 0.569 3.270 0.000) 3.320 6.533 ( -0.308 -3.021 0.000) 3.037 6.533 ( 0.308 3.021 0.000) 3.037 6.599 ( -1.868 0.068 0.000) 1.869 6.599 ( 1.868 -0.068 0.000) 1.869 6.689 ( -0.264 -0.417 0.000) 0.494 6.689 ( 0.264 0.417 0.000) 0.494 6.745 ( -0.557 -5.380 0.000) 5.409 6.745 ( 0.557 5.380 0.000) 5.409 6.797 ( -0.790 -2.247 0.000) 2.382 6.797 ( 0.790 2.247 0.000) 2.382 6.811 ( -1.603 -7.868 0.000) 8.030 6.811 ( 1.603 7.868 0.000) 8.030 6.876 ( -0.147 -3.366 0.000) 3.370 6.876 ( 0.147 3.366 0.000) 3.370 6.938 ( -0.450 -4.406 0.000) 4.429 6.938 ( 0.450 4.406 0.000) 4.429 6.996 ( -0.621 -0.952 0.000) 1.137 6.996 ( 0.621 0.952 0.000) 1.137 7.046 ( 1.719 -1.540 0.000) 2.307 7.046 ( -1.719 1.540 0.000) 2.307 7.094 ( -2.627 -4.128 0.000) 4.893 7.094 ( 2.627 4.128 0.000) 4.893 7.169 ( -2.519 0.805 0.000) 2.644 7.169 ( 2.519 -0.805 0.000) 2.644 7.213 ( -0.203 -6.853 0.000) 6.856 7.213 ( 0.203 6.853 0.000) 6.856 7.371 ( -7.113 0.173 0.000) 7.115 7.371 ( 7.113 -0.173 0.000) 7.115 7.472 ( 2.507 -2.777 0.000) 3.741 7.472 ( -2.507 2.777 0.000) 3.741 7.541 ( 1.043 -1.132 0.000) 1.540 7.541 ( -1.043 1.132 0.000) 1.540 7.583 ( -0.536 -0.255 0.000) 0.593 7.583 ( 0.536 0.255 0.000) 0.593 7.704 ( 1.299 -0.977 0.000) 1.625 7.704 ( -1.299 0.977 0.000) 1.625 7.805 ( -3.682 -0.727 0.000) 3.753 7.805 ( 3.682 0.727 0.000) 3.753 7.823 ( -0.715 -1.553 0.000) 1.710 7.823 ( 0.715 1.553 0.000) 1.710 7.942 ( -1.764 -0.573 0.000) 1.854 7.942 ( 1.764 0.573 0.000) 1.854 7.987 ( -3.413 1.120 0.000) 3.592 7.987 ( 3.413 -1.120 0.000) 3.592 8.026 ( -1.419 0.066 0.000) 1.420 8.026 ( 1.419 -0.066 0.000) 1.420 8.078 ( -1.155 -0.411 0.000) 1.226 8.078 ( 1.155 0.411 0.000) 1.226 8.102 ( -1.914 -1.575 0.000) 2.479 8.102 ( 1.914 1.575 0.000) 2.479 8.180 ( 0.633 -1.073 0.000) 1.246 8.180 ( -0.633 1.073 0.000) 1.246 8.234 ( -3.250 -1.911 0.000) 3.770 8.234 ( 3.250 1.911 0.000) 3.770 8.255 ( -2.087 -1.217 0.000) 2.416 8.255 ( 2.087 1.217 0.000) 2.416 8.437 ( -1.091 -0.567 0.000) 1.230 8.437 ( 1.091 0.567 0.000) 1.230 8.802 ( -6.101 -0.106 0.000) 6.102 8.802 ( 6.101 0.106 0.000) 6.102 8.847 ( -5.297 -1.012 0.000) 5.393 8.847 ( 5.297 1.012 0.000) 5.393 9.103 ( -0.853 0.006 0.000) 0.853 9.103 ( 0.853 -0.006 0.000) 0.853 9.117 ( -0.114 -0.343 0.000) 0.361 9.117 ( 0.114 0.343 0.000) 0.361 10.825 ( -0.085 -0.321 0.000) 0.332 10.825 ( 0.085 0.321 0.000) 0.332 10.834 ( -0.633 -0.265 0.000) 0.687 10.834 ( 0.633 0.265 0.000) 0.687 10.911 ( -0.029 -0.052 0.000) 0.060 10.911 ( 0.029 0.052 0.000) 0.060 10.947 ( -0.131 -0.068 0.000) 0.147 10.947 ( 0.131 0.068 0.000) 0.147 ======================= Grid point 8 (5/22) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 16.263 17.069 0.000) 23.576 0.722 ( 30.835 6.123 0.000) 31.437 1.298 ( 26.211 39.794 0.000) 47.651 1.597 ( 5.225 -3.503 0.000) 6.290 1.598 ( 8.982 1.895 0.000) 9.180 1.776 ( 8.693 12.055 0.000) 14.863 1.829 ( 7.098 11.491 0.000) 13.506 2.060 ( -5.858 -10.598 0.000) 12.109 2.080 ( -0.711 -9.344 0.000) 9.371 2.102 ( -13.670 -6.224 0.000) 15.021 2.219 ( 4.436 -4.431 0.000) 6.270 2.230 ( -5.560 -1.190 0.000) 5.686 2.259 ( -10.634 6.164 0.000) 12.291 2.322 ( -4.924 -3.597 0.000) 6.098 2.361 ( -4.959 -5.239 0.000) 7.213 2.443 ( 0.778 1.020 0.000) 1.283 2.467 ( -4.524 -0.378 0.000) 4.539 2.515 ( -3.717 -1.539 0.000) 4.023 2.547 ( -7.841 -14.951 0.000) 16.882 2.566 ( 1.051 -5.917 0.000) 6.010 2.569 ( 4.052 -1.793 0.000) 4.431 2.583 ( -4.135 -0.615 0.000) 4.180 2.666 ( 4.108 -0.237 0.000) 4.114 2.709 ( -2.817 -0.360 0.000) 2.840 2.711 ( 3.323 5.920 0.000) 6.789 2.758 ( 1.255 -2.132 0.000) 2.475 2.775 ( -5.880 1.136 0.000) 5.989 2.818 ( -14.205 9.826 0.000) 17.272 2.890 ( -5.343 0.929 0.000) 5.423 2.903 ( 7.501 3.795 0.000) 8.407 2.909 ( -8.174 2.700 0.000) 8.608 2.910 ( -7.029 4.283 0.000) 8.231 3.081 ( 6.290 6.272 0.000) 8.883 3.082 ( 3.659 -6.434 0.000) 7.402 3.105 ( 9.002 -9.002 0.000) 12.730 3.202 ( -0.344 -1.275 0.000) 1.320 3.272 ( 11.330 4.502 0.000) 12.192 3.362 ( 20.450 -5.479 0.000) 21.171 3.413 ( 8.886 5.688 0.000) 10.551 3.494 ( 9.069 11.962 0.000) 15.011 3.503 ( 5.503 4.010 0.000) 6.809 3.600 ( 6.052 11.681 0.000) 13.155 3.605 ( 3.999 15.562 0.000) 16.068 3.765 ( -0.315 -8.856 0.000) 8.862 3.769 ( -10.121 -12.501 0.000) 16.084 3.931 ( -10.521 4.450 0.000) 11.423 3.935 ( -3.460 -5.185 0.000) 6.233 3.974 ( -5.183 -6.073 0.000) 7.984 4.048 ( -3.988 -4.468 0.000) 5.989 4.085 ( -0.234 -2.566 0.000) 2.577 4.122 ( 0.314 -3.574 0.000) 3.588 4.185 ( -2.747 -1.218 0.000) 3.005 4.212 ( 1.657 0.149 0.000) 1.664 4.222 ( -3.042 -6.039 0.000) 6.762 4.264 ( -8.157 5.473 0.000) 9.823 4.293 ( -1.938 -0.575 0.000) 2.021 4.311 ( 1.586 1.728 0.000) 2.345 4.350 ( 1.219 0.745 0.000) 1.429 4.389 ( -1.459 -1.079 0.000) 1.814 4.448 ( 2.218 -3.924 0.000) 4.508 4.476 ( -4.749 4.047 0.000) 6.240 4.496 ( 2.327 -0.732 0.000) 2.440 4.549 ( -6.606 4.900 0.000) 8.225 4.596 ( 1.974 -4.944 0.000) 5.324 4.624 ( 0.493 -2.893 0.000) 2.935 4.636 ( 6.094 -0.354 0.000) 6.105 4.735 ( 3.642 4.330 0.000) 5.658 4.827 ( 4.080 4.971 0.000) 6.430 4.892 ( -6.736 -6.427 0.000) 9.310 4.926 ( -4.409 -6.803 0.000) 8.107 5.125 ( 3.113 2.921 0.000) 4.269 5.129 ( 1.199 4.441 0.000) 4.600 5.360 ( 1.910 -1.519 0.000) 2.440 5.399 ( 1.439 2.670 0.000) 3.033 5.416 ( -0.327 -0.795 0.000) 0.860 5.457 ( -1.483 -0.265 0.000) 1.507 5.703 ( -0.502 0.557 0.000) 0.750 5.712 ( -0.139 -0.789 0.000) 0.801 5.727 ( 0.642 0.162 0.000) 0.663 5.742 ( 1.835 1.475 0.000) 2.354 5.937 ( -2.581 -3.435 0.000) 4.296 5.964 ( -4.249 -2.642 0.000) 5.003 5.993 ( 0.266 0.297 0.000) 0.398 6.075 ( -3.827 -5.999 0.000) 7.116 6.120 ( -3.767 -1.280 0.000) 3.978 6.154 ( -0.737 0.011 0.000) 0.737 6.173 ( 6.080 -1.463 0.000) 6.253 6.221 ( 2.627 -0.859 0.000) 2.764 6.237 ( 0.201 1.107 0.000) 1.125 6.243 ( -1.170 0.424 0.000) 1.244 6.252 ( 2.171 0.753 0.000) 2.298 6.345 ( 1.296 0.627 0.000) 1.440 6.351 ( -2.252 -1.163 0.000) 2.535 6.386 ( -2.706 -0.372 0.000) 2.732 6.439 ( 1.706 1.479 0.000) 2.258 6.449 ( -3.603 -2.131 0.000) 4.186 6.511 ( 1.258 1.544 0.000) 1.992 6.513 ( -2.158 -3.198 0.000) 3.858 6.535 ( -2.386 -0.924 0.000) 2.559 6.538 ( -0.164 -4.063 0.000) 4.066 6.581 ( -2.944 0.915 0.000) 3.083 6.629 ( -2.415 -2.751 0.000) 3.661 6.641 ( -0.500 -1.679 0.000) 1.752 6.659 ( -1.410 -6.349 0.000) 6.504 6.667 ( 0.076 -0.822 0.000) 0.825 6.700 ( -6.721 -4.449 0.000) 8.060 6.729 ( 4.308 -1.716 0.000) 4.637 6.750 ( -0.894 1.236 0.000) 1.526 6.788 ( -5.530 -0.677 0.000) 5.572 6.799 ( 0.819 -1.791 0.000) 1.969 6.807 ( -8.857 0.942 0.000) 8.907 6.837 ( 5.159 -2.851 0.000) 5.894 6.874 ( -0.182 4.809 0.000) 4.812 6.883 ( -0.055 -2.512 0.000) 2.513 6.911 ( -1.340 2.433 0.000) 2.778 6.922 ( -0.152 1.639 0.000) 1.646 6.940 ( 4.070 1.265 0.000) 4.262 6.949 ( 0.761 0.891 0.000) 1.171 6.988 ( 2.219 -0.706 0.000) 2.329 7.001 ( 2.487 7.490 0.000) 7.892 7.054 ( 1.599 4.324 0.000) 4.611 7.087 ( 7.475 3.596 0.000) 8.295 7.112 ( -1.312 -0.214 0.000) 1.329 7.158 ( 0.530 1.612 0.000) 1.697 7.225 ( -0.532 -1.504 0.000) 1.595 7.239 ( -3.138 1.519 0.000) 3.486 7.318 ( 3.628 0.676 0.000) 3.690 7.328 ( 10.697 1.919 0.000) 10.868 7.383 ( 0.344 7.592 0.000) 7.600 7.402 ( 6.916 4.506 0.000) 8.254 7.486 ( 8.263 -2.547 0.000) 8.646 7.508 ( 0.748 3.954 0.000) 4.025 7.535 ( 5.395 2.270 0.000) 5.853 7.591 ( 3.088 7.511 0.000) 8.121 7.638 ( -1.540 0.490 0.000) 1.616 7.673 ( -0.533 -2.159 0.000) 2.224 7.680 ( -0.411 -0.959 0.000) 1.043 7.714 ( -0.002 0.717 0.000) 0.717 7.845 ( -3.666 -3.151 0.000) 4.834 7.882 ( 0.351 1.567 0.000) 1.606 7.915 ( -1.047 -0.678 0.000) 1.247 7.965 ( -1.988 0.932 0.000) 2.196 7.988 ( -4.322 -1.500 0.000) 4.575 8.046 ( -0.591 -3.198 0.000) 3.252 8.057 ( 0.549 -0.181 0.000) 0.578 8.084 ( -2.927 -1.747 0.000) 3.409 8.104 ( -0.972 -2.260 0.000) 2.460 8.131 ( -0.635 -2.444 0.000) 2.525 8.151 ( -1.255 -0.147 0.000) 1.264 8.183 ( 1.102 -0.449 0.000) 1.190 8.196 ( -0.590 -2.807 0.000) 2.868 8.203 ( -0.849 0.398 0.000) 0.938 8.221 ( -1.183 0.480 0.000) 1.276 8.230 ( -0.281 -1.015 0.000) 1.053 8.272 ( -0.485 -1.474 0.000) 1.552 8.354 ( -6.813 -2.435 0.000) 7.235 8.421 ( 0.213 -0.002 0.000) 0.213 8.550 ( -2.639 -2.880 0.000) 3.907 8.625 ( 2.735 3.194 0.000) 4.205 8.708 ( 2.134 1.844 0.000) 2.820 8.976 ( -2.164 -2.224 0.000) 3.103 9.003 ( -3.314 -0.094 0.000) 3.316 9.040 ( 0.563 0.713 0.000) 0.908 9.058 ( 0.842 -0.286 0.000) 0.889 9.119 ( 0.232 0.076 0.000) 0.244 9.145 ( -0.187 -0.155 0.000) 0.243 10.815 ( 0.020 0.010 0.000) 0.022 10.816 ( 0.109 -0.094 0.000) 0.144 10.830 ( 0.462 0.537 0.000) 0.708 10.865 ( -0.396 -0.315 0.000) 0.506 10.888 ( 0.397 0.333 0.000) 0.518 10.892 ( 0.047 0.284 0.000) 0.288 10.959 ( -0.387 -0.346 0.000) 0.519 10.959 ( -0.505 -0.512 0.000) 0.720 ======================= Grid point 9 (6/22) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 19.525 10.331 0.000) 22.089 1.309 ( 29.407 6.190 0.000) 30.051 1.631 ( -11.017 -8.412 0.000) 13.862 1.716 ( -1.395 7.077 0.000) 7.213 1.825 ( 1.747 0.508 0.000) 1.819 1.847 ( -0.442 -2.706 0.000) 2.742 1.894 ( 10.227 0.855 0.000) 10.263 1.965 ( 10.489 6.229 0.000) 12.199 2.045 ( 4.536 -1.103 0.000) 4.668 2.058 ( 11.279 11.238 0.000) 15.922 2.131 ( -3.310 0.513 0.000) 3.350 2.146 ( -10.404 -7.782 0.000) 12.992 2.233 ( 8.997 5.632 0.000) 10.615 2.279 ( -4.310 1.696 0.000) 4.631 2.333 ( -8.691 3.210 0.000) 9.265 2.355 ( 4.053 -2.807 0.000) 4.930 2.403 ( -5.088 -5.716 0.000) 7.653 2.425 ( -5.164 3.624 0.000) 6.309 2.427 ( -4.098 -4.015 0.000) 5.737 2.480 ( -4.324 0.460 0.000) 4.348 2.557 ( -10.591 2.719 0.000) 10.934 2.569 ( -7.681 -0.207 0.000) 7.684 2.608 ( -4.509 1.444 0.000) 4.734 2.629 ( 1.636 -5.526 0.000) 5.763 2.632 ( -4.518 5.391 0.000) 7.033 2.673 ( 5.080 -4.104 0.000) 6.531 2.767 ( 0.612 -5.183 0.000) 5.219 2.800 ( -1.202 -1.313 0.000) 1.780 2.811 ( 6.570 11.807 0.000) 13.512 2.876 ( 0.596 -2.153 0.000) 2.234 2.979 ( 6.203 -10.029 0.000) 11.792 3.013 ( 4.460 9.103 0.000) 10.137 3.124 ( 1.960 1.281 0.000) 2.341 3.230 ( 3.297 -11.987 0.000) 12.432 3.235 ( 0.454 1.425 0.000) 1.496 3.253 ( 8.318 1.040 0.000) 8.383 3.437 ( 2.108 -3.262 0.000) 3.884 3.506 ( -6.787 -11.691 0.000) 13.518 3.554 ( 5.464 4.665 0.000) 7.185 3.583 ( -14.112 8.983 0.000) 16.729 3.649 ( 4.182 9.344 0.000) 10.237 3.650 ( 1.014 9.530 0.000) 9.584 3.669 ( 6.292 5.801 0.000) 8.559 3.743 ( 8.082 1.475 0.000) 8.216 3.790 ( 15.886 -3.008 0.000) 16.168 3.801 ( 3.676 -3.069 0.000) 4.789 3.882 ( -6.118 3.646 0.000) 7.122 3.910 ( 2.497 -2.753 0.000) 3.717 3.941 ( -8.138 3.141 0.000) 8.723 4.032 ( -6.861 -0.154 0.000) 6.863 4.059 ( -15.864 8.906 0.000) 18.193 4.091 ( -6.336 4.302 0.000) 7.658 4.105 ( 1.521 0.483 0.000) 1.596 4.181 ( -1.987 -3.027 0.000) 3.621 4.207 ( 2.153 -3.369 0.000) 3.998 4.255 ( -1.291 -1.732 0.000) 2.160 4.351 ( 2.626 0.112 0.000) 2.628 4.366 ( 0.099 2.772 0.000) 2.774 4.377 ( -0.590 -3.540 0.000) 3.589 4.404 ( -7.172 1.177 0.000) 7.268 4.449 ( 1.859 -0.228 0.000) 1.873 4.482 ( 0.621 -6.529 0.000) 6.558 4.532 ( 1.022 -4.117 0.000) 4.242 4.605 ( 0.518 -4.384 0.000) 4.414 4.666 ( 1.882 -7.027 0.000) 7.275 4.708 ( 1.004 -4.082 0.000) 4.204 4.763 ( -6.059 -7.314 0.000) 9.498 4.815 ( 3.592 1.139 0.000) 3.769 4.859 ( -2.113 -3.458 0.000) 4.052 4.907 ( 3.079 3.463 0.000) 4.634 5.135 ( -0.018 7.793 0.000) 7.793 5.144 ( -0.309 7.878 0.000) 7.884 5.381 ( 0.660 -1.188 0.000) 1.359 5.412 ( -1.390 -1.724 0.000) 2.215 5.429 ( -0.117 -0.416 0.000) 0.432 5.443 ( 2.205 0.362 0.000) 2.235 5.691 ( -0.541 -0.029 0.000) 0.542 5.716 ( 0.719 0.109 0.000) 0.727 5.748 ( 1.540 0.198 0.000) 1.553 5.777 ( 0.933 0.917 0.000) 1.308 5.886 ( -3.846 -3.610 0.000) 5.275 5.903 ( -0.448 -3.950 0.000) 3.975 6.001 ( -2.944 -4.435 0.000) 5.323 6.006 ( 0.689 0.565 0.000) 0.891 6.040 ( -3.550 -0.993 0.000) 3.686 6.146 ( -2.032 0.042 0.000) 2.032 6.183 ( -1.577 3.556 0.000) 3.890 6.230 ( -0.132 0.799 0.000) 0.810 6.266 ( -1.054 0.356 0.000) 1.112 6.280 ( 1.181 1.584 0.000) 1.975 6.312 ( 0.351 0.011 0.000) 0.351 6.325 ( 5.784 -1.672 0.000) 6.021 6.355 ( -1.965 -0.015 0.000) 1.965 6.357 ( 0.457 -0.095 0.000) 0.467 6.396 ( -1.458 -1.752 0.000) 2.279 6.425 ( -3.233 -4.711 0.000) 5.714 6.460 ( -0.003 0.573 0.000) 0.573 6.502 ( -2.890 -0.793 0.000) 2.996 6.505 ( -2.350 0.263 0.000) 2.365 6.548 ( -3.360 -2.364 0.000) 4.108 6.561 ( 0.385 -0.018 0.000) 0.385 6.570 ( 1.034 -0.427 0.000) 1.119 6.578 ( -3.785 1.494 0.000) 4.069 6.624 ( -0.709 0.301 0.000) 0.770 6.630 ( -0.240 -5.197 0.000) 5.203 6.678 ( -1.534 -1.355 0.000) 2.047 6.679 ( 1.006 -1.263 0.000) 1.615 6.726 ( -2.160 -0.304 0.000) 2.181 6.736 ( -1.300 -3.941 0.000) 4.150 6.779 ( -1.706 -0.808 0.000) 1.888 6.805 ( 1.939 -1.390 0.000) 2.386 6.875 ( 0.385 5.428 0.000) 5.442 6.889 ( 0.779 -2.508 0.000) 2.626 6.895 ( 0.561 0.612 0.000) 0.830 6.929 ( 3.356 -3.258 0.000) 4.677 6.953 ( 1.709 3.850 0.000) 4.212 6.977 ( 1.111 1.893 0.000) 2.195 7.000 ( -0.435 1.258 0.000) 1.331 7.034 ( 2.911 0.253 0.000) 2.922 7.052 ( 3.946 4.924 0.000) 6.310 7.082 ( -1.963 0.245 0.000) 1.978 7.106 ( 2.564 3.177 0.000) 4.083 7.132 ( -2.274 2.044 0.000) 3.057 7.194 ( 1.673 -0.118 0.000) 1.677 7.196 ( -1.504 -2.221 0.000) 2.683 7.248 ( 6.886 3.241 0.000) 7.611 7.374 ( -1.206 7.017 0.000) 7.120 7.392 ( 4.156 1.143 0.000) 4.311 7.441 ( 1.404 1.460 0.000) 2.025 7.530 ( 0.293 3.268 0.000) 3.281 7.538 ( 2.027 2.640 0.000) 3.328 7.591 ( 0.877 0.744 0.000) 1.150 7.603 ( 0.194 4.179 0.000) 4.184 7.608 ( 0.925 -1.422 0.000) 1.697 7.669 ( 4.374 -1.124 0.000) 4.517 7.675 ( 0.028 0.952 0.000) 0.952 7.725 ( 5.777 -6.524 0.000) 8.714 7.737 ( 3.566 0.139 0.000) 3.569 7.791 ( -0.679 -4.971 0.000) 5.018 7.855 ( -3.685 0.505 0.000) 3.720 7.889 ( -1.026 0.710 0.000) 1.248 7.914 ( -1.883 -1.612 0.000) 2.479 7.929 ( -0.622 2.495 0.000) 2.571 7.989 ( -4.163 -5.222 0.000) 6.678 8.049 ( -1.283 -1.827 0.000) 2.232 8.064 ( 0.046 -1.642 0.000) 1.643 8.104 ( -2.122 0.452 0.000) 2.170 8.104 ( 0.272 2.105 0.000) 2.122 8.120 ( -1.390 -1.481 0.000) 2.031 8.143 ( -2.457 1.291 0.000) 2.776 8.178 ( -2.919 -0.371 0.000) 2.943 8.201 ( 0.145 1.969 0.000) 1.974 8.221 ( 0.407 -4.096 0.000) 4.116 8.230 ( 0.559 -0.619 0.000) 0.834 8.253 ( -2.989 -2.314 0.000) 3.780 8.260 ( -0.780 0.235 0.000) 0.815 8.428 ( 0.656 -0.120 0.000) 0.667 8.479 ( -3.756 -0.358 0.000) 3.773 8.702 ( 5.165 1.761 0.000) 5.457 8.770 ( 4.184 1.349 0.000) 4.396 8.910 ( -4.452 -0.273 0.000) 4.461 8.932 ( -4.244 0.245 0.000) 4.251 9.064 ( 1.665 -0.546 0.000) 1.752 9.073 ( 0.887 -1.435 0.000) 1.687 9.121 ( -0.116 -0.336 0.000) 0.355 9.134 ( -0.957 -0.137 0.000) 0.967 10.819 ( 0.306 -0.068 0.000) 0.313 10.822 ( 0.399 -0.187 0.000) 0.440 10.835 ( 0.153 0.635 0.000) 0.653 10.851 ( -0.861 0.394 0.000) 0.947 10.899 ( 0.773 -0.126 0.000) 0.784 10.899 ( 0.588 -0.252 0.000) 0.640 10.947 ( -0.703 -0.641 0.000) 0.951 10.948 ( -0.725 -0.655 0.000) 0.977 ======================= Grid point 10 (7/22) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -9.013 -0.477 0.000) 9.026 1.367 ( 8.334 5.312 0.000) 9.882 1.401 ( -21.076 7.730 0.000) 22.449 1.674 ( -7.679 -8.438 0.000) 11.409 1.824 ( 23.024 8.437 0.000) 24.521 1.848 ( -1.081 -3.047 0.000) 3.232 1.918 ( -11.568 -2.984 0.000) 11.947 1.976 ( -3.233 4.431 0.000) 5.485 2.137 ( 6.581 -4.384 0.000) 7.907 2.171 ( 4.667 -2.602 0.000) 5.344 2.231 ( -1.443 2.537 0.000) 2.918 2.256 ( -1.443 -2.419 0.000) 2.817 2.274 ( -3.804 2.858 0.000) 4.758 2.278 ( 5.454 -3.149 0.000) 6.298 2.359 ( 5.193 1.403 0.000) 5.379 2.361 ( -1.007 0.085 0.000) 1.011 2.371 ( -8.513 2.158 0.000) 8.783 2.389 ( 6.521 5.966 0.000) 8.839 2.428 ( 0.410 -2.554 0.000) 2.586 2.440 ( 14.403 11.548 0.000) 18.461 2.478 ( -2.894 -5.890 0.000) 6.562 2.503 ( -3.099 4.945 0.000) 5.836 2.554 ( 9.322 2.733 0.000) 9.714 2.612 ( -3.171 -7.373 0.000) 8.026 2.630 ( 10.851 5.164 0.000) 12.017 2.742 ( -11.188 2.489 0.000) 11.461 2.760 ( 5.258 -2.493 0.000) 5.819 2.834 ( -10.095 1.187 0.000) 10.164 2.895 ( 1.798 -3.617 0.000) 4.039 2.940 ( 5.699 4.631 0.000) 7.343 3.038 ( -2.183 -8.212 0.000) 8.497 3.064 ( 0.402 0.479 0.000) 0.625 3.104 ( 12.330 4.472 0.000) 13.116 3.139 ( -1.807 0.401 0.000) 1.851 3.198 ( -5.363 -12.255 0.000) 13.377 3.298 ( -4.800 -7.621 0.000) 9.006 3.309 ( -7.767 -8.623 0.000) 11.605 3.451 ( -1.330 2.099 0.000) 2.485 3.553 ( 7.532 3.607 0.000) 8.351 3.569 ( -12.841 8.853 0.000) 15.597 3.674 ( 1.901 7.661 0.000) 7.893 3.684 ( -15.540 8.434 0.000) 17.681 3.728 ( -1.563 6.380 0.000) 6.569 3.740 ( -11.573 6.029 0.000) 13.049 3.743 ( 9.123 2.432 0.000) 9.442 3.796 ( -1.480 8.072 0.000) 8.207 3.857 ( 5.036 -1.269 0.000) 5.193 3.923 ( 8.154 -1.129 0.000) 8.231 3.953 ( -2.333 -2.370 0.000) 3.326 4.002 ( -0.994 4.969 0.000) 5.067 4.037 ( 6.277 0.581 0.000) 6.304 4.049 ( 3.833 4.220 0.000) 5.700 4.146 ( -1.636 1.032 0.000) 1.935 4.167 ( 3.784 2.729 0.000) 4.665 4.226 ( 2.074 -3.568 0.000) 4.127 4.289 ( 1.612 0.968 0.000) 1.880 4.320 ( 1.236 -0.819 0.000) 1.483 4.349 ( 0.214 -0.594 0.000) 0.631 4.356 ( -0.706 -4.676 0.000) 4.729 4.403 ( 2.553 1.866 0.000) 3.162 4.466 ( -1.930 -5.322 0.000) 5.662 4.513 ( -1.326 -5.525 0.000) 5.682 4.534 ( 2.916 -2.741 0.000) 4.002 4.602 ( -1.899 -1.358 0.000) 2.334 4.673 ( -1.720 -8.656 0.000) 8.825 4.684 ( -2.049 -8.314 0.000) 8.563 4.702 ( 1.612 -9.264 0.000) 9.403 4.797 ( -2.736 -6.947 0.000) 7.466 4.889 ( 1.837 3.542 0.000) 3.990 4.917 ( -2.149 4.114 0.000) 4.642 5.137 ( 0.301 9.364 0.000) 9.369 5.150 ( 1.288 8.484 0.000) 8.582 5.376 ( -1.902 -1.192 0.000) 2.245 5.393 ( 0.741 -1.413 0.000) 1.596 5.437 ( 0.316 -0.828 0.000) 0.886 5.464 ( 0.051 -0.105 0.000) 0.117 5.680 ( -0.529 -0.507 0.000) 0.733 5.734 ( 0.806 0.850 0.000) 1.171 5.768 ( -1.462 0.747 0.000) 1.642 5.778 ( 0.869 1.509 0.000) 1.741 5.831 ( -1.035 -5.519 0.000) 5.615 5.913 ( 1.057 -4.524 0.000) 4.645 5.981 ( 0.397 -3.669 0.000) 3.690 6.012 ( -0.755 1.270 0.000) 1.477 6.018 ( 1.673 0.204 0.000) 1.686 6.078 ( -2.515 -0.936 0.000) 2.683 6.165 ( -0.672 4.186 0.000) 4.239 6.215 ( -0.849 2.962 0.000) 3.081 6.265 ( 1.779 0.988 0.000) 2.035 6.288 ( 1.724 -0.107 0.000) 1.728 6.298 ( -3.607 -1.252 0.000) 3.818 6.313 ( -2.842 -2.112 0.000) 3.541 6.343 ( 0.638 -0.660 0.000) 0.918 6.393 ( 0.133 -3.575 0.000) 3.578 6.426 ( 0.492 -0.336 0.000) 0.596 6.427 ( 1.660 -1.713 0.000) 2.385 6.456 ( -0.496 -0.869 0.000) 1.001 6.464 ( -0.272 1.157 0.000) 1.189 6.470 ( -0.843 0.829 0.000) 1.182 6.473 ( 0.639 -0.833 0.000) 1.050 6.548 ( 0.975 -2.746 0.000) 2.914 6.595 ( 0.138 1.280 0.000) 1.288 6.613 ( -0.117 1.700 0.000) 1.704 6.619 ( 0.855 -5.050 0.000) 5.122 6.628 ( 0.088 2.172 0.000) 2.174 6.678 ( -0.019 -0.013 0.000) 0.023 6.686 ( -0.624 -1.203 0.000) 1.356 6.691 ( 0.431 -1.897 0.000) 1.945 6.748 ( 2.303 -0.579 0.000) 2.374 6.757 ( 0.191 -2.857 0.000) 2.864 6.807 ( -0.868 0.305 0.000) 0.920 6.879 ( -0.242 0.810 0.000) 0.846 6.905 ( 0.776 -0.423 0.000) 0.884 6.920 ( 0.467 -3.456 0.000) 3.487 6.932 ( -1.761 0.941 0.000) 1.997 6.963 ( -1.985 -1.089 0.000) 2.264 6.972 ( 0.112 5.474 0.000) 5.475 7.025 ( -1.761 0.047 0.000) 1.762 7.038 ( 3.681 0.641 0.000) 3.736 7.043 ( -1.971 -0.717 0.000) 2.097 7.102 ( 0.985 0.924 0.000) 1.351 7.106 ( -0.533 3.145 0.000) 3.189 7.167 ( 3.695 2.412 0.000) 4.413 7.174 ( -1.227 0.518 0.000) 1.332 7.258 ( 4.590 6.856 0.000) 8.251 7.336 ( -2.651 4.370 0.000) 5.111 7.373 ( -7.572 -0.424 0.000) 7.584 7.376 ( 5.923 0.537 0.000) 5.947 7.450 ( 1.233 1.962 0.000) 2.317 7.500 ( -3.741 0.503 0.000) 3.774 7.541 ( -1.801 1.025 0.000) 2.072 7.561 ( 0.181 0.344 0.000) 0.389 7.587 ( -2.257 0.794 0.000) 2.393 7.607 ( -0.679 2.051 0.000) 2.160 7.668 ( -0.492 -2.749 0.000) 2.792 7.711 ( -0.530 0.520 0.000) 0.742 7.758 ( -1.540 -3.795 0.000) 4.096 7.780 ( -0.863 -1.578 0.000) 1.798 7.821 ( 1.718 -0.588 0.000) 1.816 7.849 ( 3.116 -0.496 0.000) 3.155 7.910 ( 3.548 -2.420 0.000) 4.295 7.911 ( -0.784 -1.539 0.000) 1.727 7.949 ( 1.972 -2.859 0.000) 3.474 7.963 ( 3.617 -0.405 0.000) 3.640 8.017 ( -2.022 -1.036 0.000) 2.272 8.032 ( -3.011 -0.463 0.000) 3.046 8.078 ( -1.504 0.340 0.000) 1.542 8.113 ( 2.326 -0.078 0.000) 2.327 8.116 ( 1.345 0.306 0.000) 1.379 8.121 ( -2.399 -2.779 0.000) 3.671 8.142 ( 1.404 1.706 0.000) 2.209 8.198 ( -0.624 1.759 0.000) 1.867 8.218 ( -0.966 0.265 0.000) 1.002 8.224 ( -0.228 -0.246 0.000) 0.336 8.242 ( 0.355 -1.371 0.000) 1.416 8.255 ( 0.899 -0.293 0.000) 0.946 8.432 ( -1.266 -0.092 0.000) 1.270 8.449 ( 1.653 0.335 0.000) 1.687 8.802 ( 4.421 0.135 0.000) 4.423 8.804 ( -4.632 0.449 0.000) 4.653 8.850 ( -3.476 1.236 0.000) 3.690 8.870 ( 4.158 1.018 0.000) 4.281 9.087 ( 0.158 -1.553 0.000) 1.561 9.089 ( 0.532 -1.373 0.000) 1.472 9.113 ( -0.844 -0.095 0.000) 0.850 9.119 ( 0.350 -0.157 0.000) 0.384 10.822 ( -0.085 -0.040 0.000) 0.094 10.827 ( -0.033 -0.193 0.000) 0.195 10.837 ( -0.379 0.709 0.000) 0.804 10.841 ( 0.532 0.498 0.000) 0.728 10.907 ( -0.045 -0.298 0.000) 0.302 10.909 ( -0.003 -0.226 0.000) 0.226 10.938 ( -0.065 -0.826 0.000) 0.829 10.940 ( 0.139 -0.830 0.000) 0.841 ======================= Grid point 12 (8/22) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -16.396 12.114 0.000) 20.386 0.995 ( -21.485 10.507 0.000) 23.917 1.578 ( -1.888 -3.412 0.000) 3.899 1.639 ( 5.326 3.523 0.000) 6.386 1.763 ( 2.047 1.971 0.000) 2.842 1.867 ( 2.490 -6.201 0.000) 6.682 1.912 ( -0.348 -2.869 0.000) 2.890 2.092 ( -33.112 16.336 0.000) 36.922 2.127 ( -2.730 -1.548 0.000) 3.138 2.149 ( -14.876 6.110 0.000) 16.082 2.171 ( -0.167 -0.283 0.000) 0.329 2.207 ( -0.571 -2.991 0.000) 3.045 2.254 ( 1.597 -3.360 0.000) 3.720 2.295 ( 17.541 9.033 0.000) 19.731 2.325 ( 1.248 -0.587 0.000) 1.379 2.336 ( 1.066 -1.880 0.000) 2.161 2.397 ( 9.680 -1.450 0.000) 9.788 2.398 ( -4.343 -6.731 0.000) 8.011 2.461 ( 4.019 -0.786 0.000) 4.095 2.464 ( -0.716 3.463 0.000) 3.536 2.493 ( 8.300 -1.909 0.000) 8.517 2.560 ( -0.607 0.059 0.000) 0.610 2.562 ( -1.398 -2.846 0.000) 3.171 2.676 ( 7.868 6.806 0.000) 10.403 2.697 ( 12.336 7.144 0.000) 14.255 2.746 ( 0.193 -3.424 0.000) 3.430 2.816 ( 3.455 -1.504 0.000) 3.769 2.904 ( 2.728 -2.579 0.000) 3.754 2.955 ( -3.866 -14.314 0.000) 14.827 2.962 ( 0.457 -2.263 0.000) 2.308 3.018 ( -12.100 -9.218 0.000) 15.211 3.043 ( -4.733 4.543 0.000) 6.561 3.094 ( -7.164 3.926 0.000) 8.169 3.109 ( -4.431 -8.520 0.000) 9.604 3.143 ( -3.729 -3.814 0.000) 5.334 3.185 ( 0.171 11.953 0.000) 11.955 3.292 ( 1.859 6.818 0.000) 7.067 3.331 ( -9.362 7.740 0.000) 12.147 3.446 ( 14.048 -5.241 0.000) 14.994 3.541 ( -5.701 5.553 0.000) 7.958 3.557 ( -0.436 7.149 0.000) 7.163 3.639 ( -5.101 2.025 0.000) 5.488 3.709 ( -1.015 3.782 0.000) 3.916 3.774 ( 2.610 1.666 0.000) 3.097 3.803 ( 8.112 -0.736 0.000) 8.145 3.849 ( -3.161 -0.120 0.000) 3.164 3.853 ( -8.745 0.730 0.000) 8.775 3.935 ( 6.877 -1.976 0.000) 7.156 4.013 ( 0.352 0.433 0.000) 0.558 4.022 ( 4.901 4.770 0.000) 6.839 4.043 ( 0.043 7.559 0.000) 7.559 4.147 ( 1.511 1.485 0.000) 2.119 4.166 ( 6.451 2.019 0.000) 6.760 4.181 ( 1.277 -1.373 0.000) 1.875 4.240 ( -4.252 -5.828 0.000) 7.214 4.326 ( 6.251 1.234 0.000) 6.372 4.361 ( -1.665 -2.307 0.000) 2.845 4.386 ( -0.700 -3.620 0.000) 3.687 4.389 ( 2.095 1.360 0.000) 2.498 4.415 ( -2.986 0.435 0.000) 3.017 4.441 ( 1.458 -1.739 0.000) 2.269 4.507 ( 3.714 -1.489 0.000) 4.001 4.549 ( 1.790 -3.779 0.000) 4.181 4.578 ( -3.327 -7.819 0.000) 8.498 4.614 ( -0.647 0.233 0.000) 0.687 4.651 ( -3.997 -7.538 0.000) 8.533 4.779 ( 3.855 -5.140 0.000) 6.425 4.790 ( 3.711 -8.103 0.000) 8.912 4.853 ( -2.827 3.231 0.000) 4.293 4.891 ( -1.695 3.271 0.000) 3.684 5.144 ( 0.249 8.362 0.000) 8.366 5.172 ( 0.104 6.489 0.000) 6.490 5.348 ( -0.716 -0.960 0.000) 1.197 5.407 ( 0.555 -1.751 0.000) 1.836 5.434 ( -0.881 0.034 0.000) 0.882 5.456 ( -0.430 -0.603 0.000) 0.741 5.685 ( 1.277 -0.174 0.000) 1.289 5.727 ( -1.568 0.316 0.000) 1.599 5.740 ( -1.180 0.554 0.000) 1.304 5.765 ( -0.980 0.330 0.000) 1.034 5.869 ( 3.525 -2.809 0.000) 4.507 5.932 ( 1.018 -4.546 0.000) 4.658 5.990 ( 0.456 -2.367 0.000) 2.410 6.001 ( 1.301 -1.901 0.000) 2.304 6.081 ( 1.840 -1.125 0.000) 2.156 6.100 ( 5.534 0.730 0.000) 5.582 6.157 ( 0.037 5.469 0.000) 5.469 6.223 ( 1.315 1.192 0.000) 1.775 6.230 ( -2.727 -0.162 0.000) 2.732 6.271 ( -1.478 0.827 0.000) 1.694 6.295 ( -3.168 -0.065 0.000) 3.169 6.323 ( 2.423 -2.595 0.000) 3.551 6.335 ( 1.252 0.457 0.000) 1.333 6.398 ( -1.423 -2.025 0.000) 2.475 6.432 ( -0.310 -3.062 0.000) 3.078 6.439 ( 4.484 0.944 0.000) 4.583 6.461 ( 2.397 -1.468 0.000) 2.811 6.469 ( 1.236 1.320 0.000) 1.808 6.475 ( 1.945 -0.682 0.000) 2.061 6.540 ( 1.257 -2.649 0.000) 2.932 6.570 ( -1.389 0.873 0.000) 1.641 6.579 ( -0.710 -3.606 0.000) 3.675 6.609 ( 4.277 -3.175 0.000) 5.327 6.620 ( 1.101 0.916 0.000) 1.432 6.628 ( -0.768 0.792 0.000) 1.103 6.663 ( -1.254 -2.133 0.000) 2.474 6.698 ( 1.758 3.799 0.000) 4.186 6.741 ( 3.746 2.588 0.000) 4.553 6.782 ( 0.953 -4.068 0.000) 4.178 6.786 ( -0.822 -1.343 0.000) 1.574 6.797 ( 2.206 0.459 0.000) 2.253 6.851 ( -3.336 -5.964 0.000) 6.833 6.876 ( -1.148 -1.601 0.000) 1.970 6.917 ( 0.483 2.289 0.000) 2.339 6.936 ( -0.778 -3.099 0.000) 3.195 6.948 ( 0.822 1.821 0.000) 1.998 6.960 ( -1.393 4.341 0.000) 4.559 6.971 ( -3.116 -1.464 0.000) 3.443 7.003 ( -2.353 -0.721 0.000) 2.461 7.093 ( -1.447 5.492 0.000) 5.679 7.102 ( 1.036 -0.075 0.000) 1.039 7.132 ( 3.519 2.810 0.000) 4.503 7.134 ( -3.133 1.847 0.000) 3.636 7.207 ( -9.293 0.534 0.000) 9.309 7.211 ( 0.640 -2.136 0.000) 2.230 7.284 ( -2.759 0.846 0.000) 2.886 7.324 ( 1.764 12.990 0.000) 13.109 7.385 ( -6.279 1.614 0.000) 6.484 7.441 ( 1.017 4.869 0.000) 4.974 7.461 ( 0.529 0.066 0.000) 0.533 7.509 ( -4.701 2.710 0.000) 5.427 7.542 ( -0.345 2.563 0.000) 2.586 7.591 ( 1.478 -0.081 0.000) 1.480 7.601 ( -0.741 -2.068 0.000) 2.197 7.654 ( -3.053 2.995 0.000) 4.277 7.664 ( 0.205 -4.086 0.000) 4.091 7.733 ( -1.154 -0.742 0.000) 1.372 7.753 ( -4.061 -1.874 0.000) 4.472 7.813 ( -0.917 -3.868 0.000) 3.975 7.895 ( 1.469 0.138 0.000) 1.476 7.911 ( 0.582 0.259 0.000) 0.637 7.959 ( 1.813 -3.513 0.000) 3.953 7.982 ( -1.523 0.038 0.000) 1.523 7.987 ( 0.464 -2.190 0.000) 2.239 8.019 ( 3.463 -2.717 0.000) 4.402 8.051 ( 3.971 -1.811 0.000) 4.365 8.069 ( 1.335 3.545 0.000) 3.788 8.093 ( -0.127 -2.195 0.000) 2.198 8.132 ( 0.917 0.844 0.000) 1.247 8.151 ( 0.261 0.880 0.000) 0.918 8.187 ( 2.958 -1.904 0.000) 3.518 8.192 ( -0.114 1.560 0.000) 1.564 8.214 ( 0.046 2.182 0.000) 2.182 8.232 ( 1.881 0.586 0.000) 1.971 8.239 ( -0.591 -2.527 0.000) 2.595 8.299 ( 3.280 -4.950 0.000) 5.938 8.421 ( -0.153 -0.209 0.000) 0.259 8.492 ( 2.891 -0.217 0.000) 2.899 8.705 ( -5.132 1.704 0.000) 5.407 8.761 ( -3.650 1.420 0.000) 3.917 8.909 ( 4.576 -0.284 0.000) 4.585 8.956 ( 4.155 -0.382 0.000) 4.173 9.066 ( -1.704 -0.603 0.000) 1.808 9.077 ( -1.405 -1.543 0.000) 2.086 9.116 ( 0.463 -0.300 0.000) 0.551 9.135 ( 0.870 -0.092 0.000) 0.874 10.818 ( -0.230 -0.086 0.000) 0.246 10.820 ( -0.441 -0.076 0.000) 0.447 10.836 ( -0.082 0.660 0.000) 0.665 10.853 ( 0.714 0.294 0.000) 0.772 10.897 ( -0.696 -0.153 0.000) 0.713 10.901 ( -0.567 -0.287 0.000) 0.636 10.947 ( 0.736 -0.633 0.000) 0.971 10.950 ( 0.648 -0.671 0.000) 0.933 ======================= Grid point 16 (9/22) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 13.859 16.974 0.000) 21.913 1.336 ( 24.588 1.113 0.000) 24.613 1.549 ( -3.031 -0.626 0.000) 3.095 1.707 ( -2.429 -4.301 0.000) 4.939 1.817 ( 7.945 -2.542 0.000) 8.342 1.857 ( -0.551 4.385 0.000) 4.419 1.877 ( 2.911 1.543 0.000) 3.295 2.031 ( -7.167 5.823 0.000) 9.234 2.091 ( -6.010 1.420 0.000) 6.176 2.151 ( -2.333 2.851 0.000) 3.684 2.170 ( 4.676 0.440 0.000) 4.697 2.266 ( -0.542 -0.545 0.000) 0.768 2.281 ( -3.693 -10.115 0.000) 10.768 2.307 ( 4.678 -5.050 0.000) 6.884 2.311 ( -5.287 5.202 0.000) 7.417 2.350 ( -3.239 -4.816 0.000) 5.804 2.386 ( 0.148 1.211 0.000) 1.220 2.453 ( -1.603 -5.981 0.000) 6.192 2.458 ( 5.958 8.387 0.000) 10.288 2.491 ( 11.968 21.996 0.000) 25.041 2.518 ( 2.174 -5.537 0.000) 5.948 2.576 ( -0.265 -7.453 0.000) 7.457 2.597 ( -1.256 -1.342 0.000) 1.838 2.619 ( -1.223 5.556 0.000) 5.689 2.631 ( -7.732 2.267 0.000) 8.057 2.706 ( -7.833 2.962 0.000) 8.374 2.739 ( -7.292 4.997 0.000) 8.840 2.749 ( -8.340 2.336 0.000) 8.661 2.788 ( -3.114 -0.090 0.000) 3.115 2.797 ( -0.319 -11.478 0.000) 11.483 2.942 ( -5.214 -5.948 0.000) 7.909 2.982 ( 1.800 -11.625 0.000) 11.763 3.117 ( -5.453 -10.049 0.000) 11.433 3.237 ( 11.392 -3.645 0.000) 11.961 3.267 ( 2.448 0.151 0.000) 2.453 3.289 ( 10.031 22.274 0.000) 24.429 3.429 ( 4.745 -2.479 0.000) 5.353 3.431 ( 9.533 11.120 0.000) 14.647 3.613 ( -0.666 4.278 0.000) 4.330 3.688 ( 2.202 2.722 0.000) 3.501 3.692 ( 17.572 -2.339 0.000) 17.727 3.712 ( 8.570 1.093 0.000) 8.639 3.765 ( 0.643 1.193 0.000) 1.355 3.810 ( -5.918 9.639 0.000) 11.310 3.818 ( 0.319 2.669 0.000) 2.688 3.846 ( 2.811 -0.934 0.000) 2.963 3.864 ( 2.339 -4.056 0.000) 4.682 3.921 ( -0.236 6.288 0.000) 6.292 3.922 ( 2.346 -1.684 0.000) 2.888 4.067 ( 0.641 -2.770 0.000) 2.843 4.105 ( -0.022 -0.399 0.000) 0.400 4.136 ( -4.374 2.914 0.000) 5.256 4.165 ( 4.160 0.041 0.000) 4.160 4.187 ( -5.478 -4.141 0.000) 6.867 4.214 ( -7.159 5.725 0.000) 9.167 4.220 ( -2.889 3.088 0.000) 4.229 4.309 ( -1.428 -2.015 0.000) 2.469 4.320 ( -3.418 -6.201 0.000) 7.080 4.403 ( -1.488 3.020 0.000) 3.366 4.418 ( -0.892 -6.364 0.000) 6.427 4.425 ( -2.573 2.088 0.000) 3.314 4.430 ( -0.594 -2.988 0.000) 3.047 4.472 ( -6.247 -0.935 0.000) 6.316 4.485 ( -3.217 -2.753 0.000) 4.234 4.527 ( 0.910 -5.837 0.000) 5.907 4.609 ( -2.534 -4.598 0.000) 5.250 4.658 ( -5.738 -3.665 0.000) 6.808 4.701 ( -2.682 -7.693 0.000) 8.147 4.925 ( 3.141 4.298 0.000) 5.324 4.954 ( 2.916 1.326 0.000) 3.203 5.258 ( 3.022 3.787 0.000) 4.845 5.263 ( 3.069 5.213 0.000) 6.049 5.338 ( 0.086 -2.248 0.000) 2.250 5.378 ( -0.529 -1.603 0.000) 1.688 5.435 ( -1.307 0.924 0.000) 1.601 5.445 ( 0.878 -0.420 0.000) 0.974 5.696 ( 1.366 -1.362 0.000) 1.929 5.709 ( -1.611 1.864 0.000) 2.464 5.761 ( 1.389 1.055 0.000) 1.744 5.780 ( 0.965 -1.092 0.000) 1.457 5.832 ( -1.225 -2.945 0.000) 3.190 5.843 ( -4.573 -1.395 0.000) 4.782 5.972 ( -0.684 1.505 0.000) 1.653 6.004 ( 2.174 -1.103 0.000) 2.437 6.041 ( -1.990 0.645 0.000) 2.092 6.116 ( -0.298 -3.440 0.000) 3.452 6.210 ( -1.325 -0.776 0.000) 1.535 6.231 ( 0.073 1.296 0.000) 1.298 6.249 ( 2.676 -2.832 0.000) 3.897 6.281 ( -1.615 1.098 0.000) 1.952 6.304 ( -0.307 0.095 0.000) 0.321 6.315 ( 5.306 -1.005 0.000) 5.401 6.316 ( -2.002 -2.306 0.000) 3.054 6.363 ( -2.093 -0.761 0.000) 2.227 6.378 ( -4.794 -0.387 0.000) 4.810 6.405 ( -0.770 2.902 0.000) 3.003 6.431 ( -1.620 -5.206 0.000) 5.453 6.447 ( -0.179 -1.760 0.000) 1.769 6.482 ( 0.308 -1.664 0.000) 1.692 6.509 ( -2.042 -1.254 0.000) 2.396 6.566 ( 2.932 0.888 0.000) 3.064 6.572 ( -5.352 1.304 0.000) 5.508 6.583 ( 0.216 0.885 0.000) 0.911 6.606 ( 0.680 -3.692 0.000) 3.754 6.629 ( -0.974 3.036 0.000) 3.188 6.637 ( 0.081 -0.266 0.000) 0.278 6.687 ( -2.106 -0.038 0.000) 2.106 6.735 ( -4.738 2.515 0.000) 5.364 6.745 ( -1.378 -4.091 0.000) 4.317 6.770 ( -0.217 3.454 0.000) 3.461 6.777 ( 2.308 -2.442 0.000) 3.360 6.833 ( 1.754 -3.703 0.000) 4.098 6.852 ( 1.156 -1.322 0.000) 1.756 6.877 ( -2.318 -0.861 0.000) 2.473 6.970 ( 0.705 2.664 0.000) 2.756 6.987 ( 1.686 -0.676 0.000) 1.816 6.994 ( 1.892 -0.018 0.000) 1.892 7.017 ( 1.108 2.271 0.000) 2.527 7.056 ( 3.647 1.790 0.000) 4.062 7.100 ( -0.319 -0.348 0.000) 0.472 7.123 ( -1.218 -0.793 0.000) 1.454 7.168 ( 1.698 3.838 0.000) 4.197 7.174 ( -0.327 0.601 0.000) 0.684 7.198 ( 0.849 1.946 0.000) 2.124 7.215 ( 4.635 6.255 0.000) 7.785 7.315 ( 3.179 3.660 0.000) 4.848 7.428 ( -2.242 -0.859 0.000) 2.401 7.434 ( 3.160 3.048 0.000) 4.390 7.459 ( -2.859 -1.678 0.000) 3.315 7.557 ( -0.830 -1.862 0.000) 2.039 7.558 ( 0.334 -2.315 0.000) 2.339 7.574 ( 0.829 -3.860 0.000) 3.948 7.596 ( 1.786 -0.289 0.000) 1.809 7.609 ( 2.391 2.778 0.000) 3.665 7.629 ( 8.589 0.612 0.000) 8.611 7.683 ( -2.720 0.026 0.000) 2.720 7.719 ( -1.987 0.505 0.000) 2.050 7.745 ( 4.068 0.682 0.000) 4.125 7.757 ( -0.611 3.914 0.000) 3.961 7.855 ( -4.255 -1.251 0.000) 4.435 7.897 ( -1.442 -0.597 0.000) 1.560 7.907 ( -0.952 0.244 0.000) 0.983 7.940 ( -2.378 1.010 0.000) 2.584 7.971 ( -0.856 1.665 0.000) 1.872 7.985 ( -0.465 -3.272 0.000) 3.304 8.033 ( -0.151 -2.506 0.000) 2.511 8.057 ( -0.993 -2.408 0.000) 2.605 8.091 ( -1.773 -3.244 0.000) 3.697 8.120 ( -2.949 -0.133 0.000) 2.952 8.138 ( -1.334 -1.682 0.000) 2.147 8.173 ( -2.407 1.210 0.000) 2.694 8.193 ( 0.420 -2.914 0.000) 2.944 8.213 ( -0.055 1.450 0.000) 1.451 8.233 ( 0.932 0.870 0.000) 1.275 8.251 ( 1.048 1.333 0.000) 1.696 8.262 ( 1.474 0.296 0.000) 1.503 8.425 ( 0.694 -0.097 0.000) 0.701 8.465 ( -2.172 -1.035 0.000) 2.406 8.752 ( 3.201 3.385 0.000) 4.659 8.803 ( 2.840 2.176 0.000) 3.578 8.890 ( -1.773 -1.896 0.000) 2.596 8.930 ( -2.306 -1.234 0.000) 2.616 9.052 ( -0.693 -0.376 0.000) 0.789 9.058 ( -0.129 -0.077 0.000) 0.150 9.110 ( -0.200 -0.566 0.000) 0.601 9.127 ( -0.804 -0.682 0.000) 1.054 10.821 ( 0.309 0.107 0.000) 0.327 10.822 ( 0.185 0.264 0.000) 0.322 10.848 ( 0.496 0.585 0.000) 0.767 10.857 ( 0.055 0.151 0.000) 0.161 10.897 ( 0.128 0.086 0.000) 0.154 10.897 ( 0.128 0.086 0.000) 0.154 10.931 ( -0.980 -0.987 0.000) 1.390 10.932 ( -1.072 -0.988 0.000) 1.457 ======================= Grid point 17 (10/22) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -3.145 12.294 0.000) 12.690 1.537 ( -7.493 2.729 0.000) 7.974 1.539 ( 10.192 10.804 0.000) 14.853 1.611 ( -12.727 5.705 0.000) 13.947 1.833 ( -3.534 3.353 0.000) 4.871 1.868 ( 15.733 -1.303 0.000) 15.787 1.969 ( -6.221 5.819 0.000) 8.518 2.058 ( 5.317 -0.250 0.000) 5.323 2.076 ( 3.168 0.056 0.000) 3.168 2.160 ( 1.621 1.942 0.000) 2.530 2.165 ( -6.840 -12.788 0.000) 14.503 2.222 ( 3.481 -1.522 0.000) 3.799 2.222 ( -2.216 -2.035 0.000) 3.009 2.249 ( 3.034 3.688 0.000) 4.776 2.332 ( -7.144 0.579 0.000) 7.167 2.356 ( -1.685 -0.834 0.000) 1.881 2.374 ( -1.695 -0.485 0.000) 1.764 2.410 ( -0.293 -6.120 0.000) 6.127 2.421 ( -0.901 0.172 0.000) 0.917 2.469 ( 9.536 -2.878 0.000) 9.961 2.558 ( -3.970 1.702 0.000) 4.319 2.568 ( 0.932 0.560 0.000) 1.088 2.575 ( 0.043 -4.504 0.000) 4.504 2.616 ( -0.805 -1.307 0.000) 1.535 2.655 ( 0.702 0.165 0.000) 0.721 2.692 ( 6.487 0.882 0.000) 6.546 2.748 ( 4.156 -6.704 0.000) 7.888 2.763 ( 1.504 -4.830 0.000) 5.058 2.802 ( -3.913 -9.968 0.000) 10.708 2.815 ( 7.705 -6.725 0.000) 10.227 2.956 ( -8.075 -12.887 0.000) 15.208 2.968 ( -2.207 -10.351 0.000) 10.583 2.995 ( 16.665 18.564 0.000) 24.947 3.174 ( -28.240 14.923 0.000) 31.941 3.332 ( -2.364 6.692 0.000) 7.097 3.356 ( 4.582 5.777 0.000) 7.374 3.479 ( 5.185 19.470 0.000) 20.148 3.572 ( 2.243 10.551 0.000) 10.787 3.629 ( 13.050 -0.407 0.000) 13.057 3.718 ( -4.687 1.639 0.000) 4.965 3.745 ( -11.757 1.559 0.000) 11.860 3.745 ( 2.868 -1.225 0.000) 3.119 3.802 ( -0.146 4.059 0.000) 4.062 3.829 ( 1.261 0.888 0.000) 1.542 3.847 ( -4.430 6.428 0.000) 7.807 3.863 ( -9.622 0.237 0.000) 9.625 3.915 ( -0.452 3.755 0.000) 3.782 3.916 ( 7.787 4.720 0.000) 9.106 3.941 ( -5.352 6.497 0.000) 8.418 4.064 ( 5.922 1.156 0.000) 6.033 4.087 ( 1.109 -1.237 0.000) 1.661 4.103 ( 2.755 2.668 0.000) 3.835 4.120 ( -4.103 -5.945 0.000) 7.223 4.152 ( 4.843 -3.414 0.000) 5.925 4.214 ( -0.571 -0.974 0.000) 1.129 4.214 ( 2.312 1.002 0.000) 2.520 4.291 ( 7.787 -1.812 0.000) 7.995 4.313 ( -2.348 -6.439 0.000) 6.854 4.335 ( -3.800 1.367 0.000) 4.038 4.365 ( -0.203 -3.401 0.000) 3.407 4.400 ( -2.002 -6.403 0.000) 6.709 4.429 ( 2.118 -2.874 0.000) 3.570 4.462 ( -2.046 -7.552 0.000) 7.825 4.482 ( 3.357 -6.302 0.000) 7.140 4.540 ( -4.286 -2.210 0.000) 4.822 4.570 ( 2.081 -4.146 0.000) 4.639 4.591 ( 0.805 -1.419 0.000) 1.632 4.651 ( -2.578 -7.538 0.000) 7.967 4.960 ( 0.659 3.376 0.000) 3.440 4.977 ( -0.833 2.033 0.000) 2.197 5.281 ( 0.988 4.475 0.000) 4.583 5.289 ( -0.038 5.954 0.000) 5.954 5.352 ( 1.165 -1.815 0.000) 2.156 5.361 ( -2.521 0.240 0.000) 2.532 5.430 ( 0.921 -0.068 0.000) 0.924 5.452 ( -0.395 -1.191 0.000) 1.255 5.687 ( -0.482 1.275 0.000) 1.363 5.736 ( 2.678 -1.070 0.000) 2.884 5.757 ( -2.818 -1.600 0.000) 3.241 5.781 ( -0.892 0.224 0.000) 0.920 5.798 ( 0.951 0.407 0.000) 1.034 5.825 ( 0.497 -4.115 0.000) 4.144 5.978 ( 1.131 2.676 0.000) 2.905 6.030 ( -1.701 0.939 0.000) 1.943 6.044 ( 2.704 1.824 0.000) 3.262 6.053 ( -2.441 -1.485 0.000) 2.857 6.223 ( -1.317 -1.642 0.000) 2.105 6.242 ( -1.670 0.657 0.000) 1.794 6.247 ( 2.024 -3.702 0.000) 4.219 6.257 ( 0.214 0.685 0.000) 0.718 6.285 ( -0.171 0.483 0.000) 0.512 6.298 ( 0.115 -1.625 0.000) 1.629 6.321 ( -0.805 1.959 0.000) 2.118 6.357 ( 1.776 -0.452 0.000) 1.832 6.383 ( -2.108 -2.436 0.000) 3.221 6.395 ( -0.610 -4.570 0.000) 4.610 6.419 ( 1.186 0.721 0.000) 1.388 6.440 ( 0.377 -0.757 0.000) 0.846 6.484 ( -0.894 0.223 0.000) 0.921 6.485 ( -0.620 -0.290 0.000) 0.685 6.518 ( 2.448 0.602 0.000) 2.521 6.594 ( 0.490 0.889 0.000) 1.015 6.596 ( -1.147 -3.098 0.000) 3.304 6.606 ( -0.228 -1.250 0.000) 1.270 6.642 ( 0.649 -0.303 0.000) 0.716 6.656 ( 2.256 -0.548 0.000) 2.322 6.679 ( -0.056 0.066 0.000) 0.087 6.692 ( -3.436 -3.882 0.000) 5.184 6.707 ( 3.691 0.831 0.000) 3.783 6.785 ( -1.779 -5.294 0.000) 5.585 6.789 ( 1.552 3.744 0.000) 4.053 6.833 ( -2.734 -0.112 0.000) 2.736 6.840 ( -0.052 -0.518 0.000) 0.520 6.874 ( 0.446 -2.119 0.000) 2.165 6.982 ( -1.725 1.712 0.000) 2.431 6.983 ( 0.966 1.591 0.000) 1.861 7.010 ( -0.502 -1.032 0.000) 1.147 7.021 ( 1.511 -1.661 0.000) 2.246 7.083 ( -0.083 3.714 0.000) 3.715 7.083 ( -1.378 3.927 0.000) 4.162 7.140 ( -1.233 2.353 0.000) 2.657 7.149 ( 2.271 1.764 0.000) 2.876 7.212 ( -0.428 2.761 0.000) 2.794 7.212 ( 1.074 2.374 0.000) 2.605 7.341 ( -5.568 -0.983 0.000) 5.654 7.344 ( 7.928 1.597 0.000) 8.087 7.381 ( 3.406 0.127 0.000) 3.408 7.385 ( -4.383 0.438 0.000) 4.405 7.497 ( 3.692 -0.107 0.000) 3.693 7.503 ( -3.828 -0.868 0.000) 3.926 7.545 ( -1.519 -1.100 0.000) 1.876 7.548 ( -0.279 -1.881 0.000) 1.901 7.611 ( -1.922 1.749 0.000) 2.599 7.638 ( 0.632 0.349 0.000) 0.722 7.650 ( -0.393 2.394 0.000) 2.426 7.686 ( -0.612 -1.850 0.000) 1.948 7.756 ( 0.232 2.955 0.000) 2.964 7.763 ( -3.946 -0.055 0.000) 3.946 7.800 ( 0.206 -0.348 0.000) 0.405 7.809 ( 5.376 -1.512 0.000) 5.584 7.886 ( -0.227 -1.142 0.000) 1.164 7.904 ( 0.287 -1.160 0.000) 1.195 7.924 ( 1.881 1.269 0.000) 2.269 7.954 ( -0.003 -0.381 0.000) 0.381 8.006 ( 0.529 0.285 0.000) 0.601 8.022 ( -2.273 -0.480 0.000) 2.323 8.041 ( -1.428 -2.715 0.000) 3.068 8.054 ( 0.576 -2.390 0.000) 2.459 8.093 ( 1.574 -2.232 0.000) 2.731 8.111 ( 0.078 -2.575 0.000) 2.576 8.158 ( 0.251 -0.050 0.000) 0.256 8.189 ( -0.455 -2.797 0.000) 2.833 8.229 ( 0.992 2.118 0.000) 2.338 8.241 ( -0.745 1.301 0.000) 1.499 8.268 ( 0.176 2.384 0.000) 2.390 8.271 ( -0.414 1.737 0.000) 1.785 8.432 ( -1.050 0.120 0.000) 1.057 8.444 ( 1.159 -0.709 0.000) 1.359 8.813 ( 2.597 0.881 0.000) 2.742 8.816 ( -2.817 0.697 0.000) 2.902 8.879 ( -2.259 1.553 0.000) 2.741 8.886 ( 2.592 0.833 0.000) 2.722 9.053 ( 0.474 -1.781 0.000) 1.843 9.055 ( -0.324 -1.948 0.000) 1.974 9.111 ( -0.665 -0.193 0.000) 0.692 9.113 ( 0.568 -0.423 0.000) 0.709 10.823 ( -0.058 0.144 0.000) 0.155 10.825 ( 0.013 -0.026 0.000) 0.029 10.855 ( -0.002 1.063 0.000) 1.063 10.855 ( 0.078 1.048 0.000) 1.051 10.901 ( -0.022 -0.316 0.000) 0.316 10.904 ( -0.071 -0.294 0.000) 0.303 10.918 ( 0.061 -1.368 0.000) 1.369 10.918 ( 0.016 -1.294 0.000) 1.294 ======================= Grid point 27 (11/22) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.812 ( -0.000 0.000 0.000) 0.000 1.812 ( -0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.088 ( -0.000 0.000 0.000) 0.000 2.088 ( -0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.272 ( 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 2.345 ( 0.000 -0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 -0.000 0.000) 0.000 2.478 ( 0.000 -0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.489 ( -0.000 -0.000 0.000) 0.000 3.489 ( 0.000 -0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.045 ( -0.000 0.000 0.000) 0.000 4.045 ( 0.000 -0.000 0.000) 0.000 4.072 ( -0.000 -0.000 0.000) 0.000 4.072 ( -0.000 -0.000 0.000) 0.000 4.118 ( 0.000 -0.000 0.000) 0.000 4.118 ( 0.000 -0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.394 ( -0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 0.000) 0.000 6.045 ( 0.000 -0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.431 ( 0.000 0.000 0.000) 0.000 6.481 ( 0.000 0.000 0.000) 0.000 6.481 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.655 ( -0.000 0.000 0.000) 0.000 6.655 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.840 ( 0.000 0.000 0.000) 0.000 6.840 ( 0.000 0.000 0.000) 0.000 6.842 ( -0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.177 ( 0.000 0.000 0.000) 0.000 7.177 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.527 ( 0.000 0.000 0.000) 0.000 7.527 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.664 ( 0.000 0.000 0.000) 0.000 7.797 ( 0.000 0.000 0.000) 0.000 7.797 ( 0.000 0.000 0.000) 0.000 7.800 ( -0.000 -0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 7.955 ( 0.000 0.000 0.000) 0.000 7.955 ( 0.000 0.000 0.000) 0.000 8.013 ( 0.000 0.000 0.000) 0.000 8.013 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 8.065 ( 0.000 0.000 0.000) 0.000 8.065 ( 0.000 0.000 0.000) 0.000 8.156 ( 0.000 0.000 0.000) 0.000 8.156 ( 0.000 0.000 0.000) 0.000 8.254 ( 0.000 0.000 0.000) 0.000 8.254 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 9.108 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.871 ( 0.000 0.000 0.000) 0.000 10.871 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.898 ( 0.000 0.000 0.000) 0.000 10.900 ( 0.000 0.000 0.000) 0.000 10.900 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (12/22) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 0.000 26.373) 26.373 0.556 ( 0.000 -0.000 26.373) 26.373 1.079 ( 0.000 -0.000 -23.834) 23.834 1.079 ( -0.000 0.000 -23.834) 23.834 1.099 ( 0.000 0.000 51.954) 51.954 1.868 ( 0.000 0.000 12.523) 12.523 1.868 ( 0.000 0.000 12.523) 12.523 2.068 ( -0.000 0.000 -6.883) 6.883 2.068 ( 0.000 0.000 -6.883) 6.883 2.119 ( -0.000 0.000 -45.554) 45.554 2.262 ( 0.000 0.000 1.255) 1.255 2.262 ( 0.000 0.000 1.255) 1.255 2.364 ( -0.000 0.000 5.060) 5.060 2.397 ( -0.000 0.000 1.579) 1.579 2.397 ( 0.000 0.000 1.579) 1.579 2.434 ( 0.000 0.000 0.023) 0.023 2.488 ( 0.000 0.000 -3.332) 3.332 2.520 ( 0.000 0.000 -7.066) 7.066 2.561 ( 0.000 0.000 -0.594) 0.594 2.561 ( 0.000 0.000 -0.594) 0.594 2.637 ( 0.000 0.000 -0.185) 0.185 2.637 ( 0.000 0.000 -0.185) 0.185 2.706 ( 0.000 -0.000 3.265) 3.265 2.729 ( 0.000 0.000 1.543) 1.543 2.791 ( 0.000 0.000 -3.033) 3.033 2.795 ( 0.000 -0.000 -1.687) 1.687 2.871 ( 0.000 0.000 3.423) 3.423 2.921 ( 0.000 0.000 -0.456) 0.456 2.921 ( 0.000 0.000 -0.456) 0.456 2.930 ( -0.000 0.000 -1.090) 1.090 2.948 ( -0.000 0.000 1.206) 1.206 2.954 ( 0.000 0.000 0.487) 0.487 2.962 ( 0.000 0.000 0.134) 0.134 2.962 ( -0.000 0.000 0.134) 0.134 3.073 ( 0.000 -0.000 1.856) 1.856 3.105 ( 0.000 -0.000 -1.156) 1.156 3.176 ( 0.000 -0.000 0.065) 0.065 3.176 ( 0.000 0.000 0.065) 0.065 3.184 ( 0.000 0.000 5.225) 5.225 3.271 ( 0.000 -0.000 -1.513) 1.513 3.271 ( 0.000 0.000 -1.513) 1.513 3.309 ( 0.000 0.000 -5.868) 5.868 3.725 ( -0.000 0.000 19.491) 19.491 3.958 ( 0.000 -0.000 -5.602) 5.602 3.971 ( 0.000 0.000 0.209) 0.209 3.971 ( 0.000 0.000 0.209) 0.209 4.086 ( 0.000 0.000 0.755) 0.755 4.086 ( 0.000 0.000 0.755) 0.755 4.137 ( -0.000 0.000 6.954) 6.954 4.143 ( -0.000 0.000 -0.063) 0.063 4.171 ( 0.000 0.000 2.913) 2.913 4.222 ( -0.000 0.000 -1.330) 1.330 4.222 ( 0.000 0.000 -1.330) 1.330 4.329 ( 0.000 0.000 1.234) 1.234 4.351 ( 0.000 0.000 0.446) 0.446 4.358 ( 0.000 0.000 4.033) 4.033 4.358 ( 0.000 -0.000 4.033) 4.033 4.380 ( -0.000 0.000 -3.225) 3.225 4.427 ( 0.000 0.000 0.587) 0.587 4.427 ( 0.000 -0.000 0.587) 0.587 4.433 ( 0.000 0.000 1.006) 1.006 4.437 ( 0.000 0.000 0.369) 0.369 4.490 ( 0.000 0.000 -3.445) 3.445 4.490 ( 0.000 0.000 -3.445) 3.445 4.504 ( 0.000 0.000 -2.570) 2.570 4.538 ( 0.000 -0.000 -8.776) 8.776 4.705 ( 0.000 0.000 0.658) 0.658 4.713 ( 0.000 0.000 -0.028) 0.028 5.027 ( 0.000 0.000 -0.727) 0.727 5.027 ( 0.000 0.000 -0.727) 0.727 5.098 ( 0.000 0.000 1.070) 1.070 5.098 ( 0.000 0.000 1.070) 1.070 5.370 ( 0.000 0.000 1.361) 1.361 5.401 ( 0.000 0.000 -1.442) 1.442 5.483 ( 0.000 -0.000 0.690) 0.690 5.496 ( 0.000 0.000 -0.495) 0.495 5.670 ( 0.000 -0.000 -1.211) 1.211 5.670 ( 0.000 0.000 -1.211) 1.211 5.749 ( 0.000 0.000 1.177) 1.177 5.749 ( 0.000 0.000 1.177) 1.177 5.944 ( 0.000 0.000 -1.566) 1.566 5.944 ( 0.000 0.000 -1.566) 1.566 6.117 ( 0.000 0.000 -0.182) 0.182 6.117 ( 0.000 0.000 -0.182) 0.182 6.150 ( 0.000 -0.000 0.666) 0.666 6.155 ( 0.000 0.000 0.662) 0.662 6.155 ( 0.000 0.000 0.662) 0.662 6.159 ( 0.000 0.000 -0.261) 0.261 6.228 ( 0.000 0.000 0.660) 0.660 6.228 ( 0.000 -0.000 0.660) 0.660 6.314 ( 0.000 0.000 1.375) 1.375 6.349 ( 0.000 0.000 0.785) 0.785 6.349 ( 0.000 0.000 0.785) 0.785 6.353 ( -0.000 0.000 -2.470) 2.470 6.376 ( 0.000 0.000 1.001) 1.001 6.414 ( -0.000 0.000 -2.209) 2.209 6.507 ( 0.000 0.000 3.905) 3.905 6.559 ( 0.000 -0.000 -2.340) 2.340 6.559 ( 0.000 0.000 -2.340) 2.340 6.589 ( 0.000 0.000 -1.555) 1.555 6.626 ( 0.000 0.000 1.197) 1.197 6.654 ( 0.000 0.000 -2.267) 2.267 6.704 ( 0.000 0.000 3.197) 3.197 6.714 ( 0.000 0.000 1.017) 1.017 6.722 ( -0.000 0.000 1.538) 1.538 6.722 ( 0.000 0.000 1.538) 1.538 6.770 ( 0.000 0.000 -1.845) 1.845 6.770 ( 0.000 0.000 -1.845) 1.845 6.799 ( 0.000 0.000 0.587) 0.587 6.801 ( 0.000 0.000 -2.698) 2.698 6.830 ( 0.000 0.000 0.680) 0.680 6.830 ( 0.000 0.000 0.680) 0.680 6.848 ( 0.000 -0.000 -3.405) 3.405 6.859 ( 0.000 0.000 -0.775) 0.775 6.942 ( 0.000 0.000 3.197) 3.197 6.942 ( 0.000 0.000 3.197) 3.197 6.965 ( 0.000 0.000 2.016) 2.016 6.969 ( 0.000 0.000 0.497) 0.497 6.969 ( 0.000 0.000 0.497) 0.497 6.993 ( -0.000 0.000 -0.589) 0.589 7.016 ( -0.000 0.000 1.622) 1.622 7.045 ( 0.000 -0.000 -1.078) 1.078 7.065 ( 0.000 0.000 -0.581) 0.581 7.065 ( -0.000 -0.000 -0.581) 0.581 7.161 ( -0.000 0.000 -0.174) 0.174 7.161 ( 0.000 0.000 -0.174) 0.174 7.262 ( 0.000 0.000 2.266) 2.266 7.263 ( 0.000 -0.000 -1.436) 1.436 7.263 ( 0.000 -0.000 -1.436) 1.436 7.313 ( 0.000 0.000 -2.128) 2.128 7.363 ( 0.000 0.000 -0.270) 0.270 7.376 ( 0.000 0.000 -1.695) 1.695 7.479 ( 0.000 0.000 2.438) 2.438 7.503 ( -0.000 0.000 0.488) 0.488 7.646 ( 0.000 0.000 -1.087) 1.087 7.646 ( -0.000 0.000 -1.087) 1.087 7.731 ( -0.000 0.000 0.809) 0.809 7.731 ( -0.000 0.000 0.809) 0.809 7.845 ( -0.000 0.000 0.382) 0.382 7.870 ( 0.000 0.000 -2.070) 2.070 7.975 ( 0.000 0.000 -0.577) 0.577 7.975 ( -0.000 0.000 -0.577) 0.577 8.050 ( 0.000 -0.000 0.740) 0.740 8.061 ( 0.000 0.000 0.708) 0.708 8.064 ( 0.000 0.000 0.057) 0.057 8.064 ( 0.000 0.000 0.057) 0.057 8.161 ( -0.000 0.000 0.579) 0.579 8.171 ( 0.000 0.000 0.076) 0.076 8.199 ( 0.000 0.000 0.888) 0.888 8.199 ( 0.000 0.000 0.888) 0.888 8.217 ( 0.000 0.000 0.233) 0.233 8.237 ( 0.000 0.000 -0.620) 0.620 8.245 ( 0.000 0.000 -0.273) 0.273 8.245 ( -0.000 0.000 -0.273) 0.273 8.285 ( 0.000 0.000 2.022) 2.022 8.348 ( 0.000 0.000 -2.791) 2.791 8.576 ( 0.000 0.000 1.399) 1.399 8.608 ( 0.000 0.000 -1.449) 1.449 8.634 ( 0.000 0.000 1.449) 1.449 8.663 ( 0.000 0.000 -1.029) 1.029 9.019 ( 0.000 0.000 -0.204) 0.204 9.019 ( 0.000 -0.000 -0.204) 0.204 9.032 ( 0.000 0.000 0.161) 0.161 9.032 ( -0.000 -0.000 0.161) 0.161 9.119 ( 0.000 0.000 0.796) 0.796 9.137 ( 0.000 0.000 -0.781) 0.781 10.814 ( 0.000 0.000 -0.076) 0.076 10.814 ( 0.000 0.000 -0.076) 0.076 10.820 ( 0.000 0.000 0.080) 0.080 10.820 ( 0.000 0.000 0.080) 0.080 10.891 ( -0.000 0.000 0.200) 0.200 10.895 ( 0.000 0.000 -0.213) 0.213 10.966 ( 0.000 0.000 0.113) 0.113 10.968 ( 0.000 0.000 -0.101) 0.101 ======================= Grid point 50 (13/22) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 17.217 6.609 19.568) 26.889 0.768 ( 16.865 -0.767 21.505) 27.340 1.182 ( 10.357 7.744 -21.145) 24.786 1.234 ( 14.100 -5.917 -21.980) 26.776 1.393 ( 28.721 -3.031 37.295) 47.169 1.892 ( 1.851 5.516 10.421) 11.935 1.969 ( 7.828 -3.982 10.126) 13.404 2.061 ( -2.336 3.601 -5.750) 7.175 2.131 ( 2.534 -2.010 -6.023) 6.836 2.152 ( -5.657 4.437 -5.486) 9.044 2.227 ( -0.680 -0.194 -5.202) 5.250 2.258 ( 4.654 2.128 -15.112) 15.955 2.274 ( -0.356 -5.639 -6.486) 8.602 2.349 ( 1.180 -6.162 -0.223) 6.278 2.392 ( -12.537 -2.811 1.645) 12.953 2.415 ( -7.232 0.178 -1.111) 7.319 2.444 ( -2.700 1.536 0.970) 3.255 2.500 ( -8.581 -9.906 -2.194) 13.288 2.523 ( -1.277 4.328 -3.650) 5.804 2.543 ( -1.696 3.285 -2.044) 4.225 2.553 ( -9.586 2.616 -2.405) 10.223 2.593 ( 2.243 -0.813 0.870) 2.539 2.606 ( -2.813 1.006 -0.867) 3.111 2.647 ( -2.539 1.190 -0.400) 2.832 2.662 ( -5.425 5.034 0.346) 7.408 2.710 ( -8.118 -2.842 0.631) 8.625 2.720 ( -9.274 -0.354 0.733) 9.309 2.848 ( -0.795 0.523 2.776) 2.935 2.873 ( -0.296 2.244 0.914) 2.441 2.908 ( -5.068 -12.390 -1.496) 13.470 2.922 ( -2.307 -6.652 0.354) 7.049 2.958 ( 0.940 -3.391 0.076) 3.520 3.061 ( 1.964 -2.437 4.876) 5.794 3.130 ( 10.346 7.280 0.548) 12.663 3.161 ( 8.986 8.574 0.784) 12.445 3.185 ( 12.639 -0.797 0.565) 12.677 3.255 ( 10.008 -4.501 -2.982) 11.371 3.265 ( 6.379 11.028 -0.984) 12.778 3.294 ( 3.263 8.590 -0.497) 9.202 3.359 ( 3.900 1.900 -6.423) 7.750 3.479 ( 15.125 -5.144 2.610) 16.188 3.513 ( 18.235 -5.249 -0.670) 18.988 3.675 ( -3.863 0.970 14.098) 14.650 3.865 ( -7.596 1.636 -4.583) 9.021 3.877 ( -9.991 1.854 3.504) 10.748 3.930 ( -5.896 -1.361 -1.026) 6.137 4.009 ( -6.107 -0.897 4.111) 7.416 4.035 ( -6.519 -3.707 0.733) 7.535 4.092 ( -5.236 0.257 -1.050) 5.347 4.111 ( -2.701 2.234 0.113) 3.507 4.149 ( -6.526 2.829 1.140) 7.203 4.167 ( -4.650 -2.896 1.272) 5.624 4.209 ( -6.885 -0.519 -0.390) 6.915 4.238 ( -0.221 0.835 -1.002) 1.324 4.283 ( -2.014 -0.844 1.487) 2.642 4.301 ( -2.248 0.243 0.379) 2.292 4.353 ( -0.539 -0.813 2.512) 2.695 4.381 ( -0.214 -3.074 0.750) 3.171 4.422 ( -0.549 0.014 -0.832) 0.997 4.457 ( 2.053 -0.294 2.934) 3.593 4.480 ( 2.194 -1.128 0.179) 2.473 4.497 ( 3.632 -3.375 -1.478) 5.173 4.517 ( 2.716 0.494 -2.656) 3.831 4.556 ( 2.329 0.810 -3.327) 4.141 4.573 ( 6.124 4.079 -1.913) 7.603 4.591 ( 5.650 2.068 -3.315) 6.870 4.724 ( 2.249 -0.185 1.357) 2.633 4.746 ( 4.185 -0.158 -0.815) 4.267 4.984 ( -3.948 1.487 -0.677) 4.273 5.027 ( -0.245 -1.178 -0.422) 1.275 5.044 ( -5.384 1.648 0.758) 5.681 5.079 ( -1.894 -2.182 0.525) 2.937 5.380 ( 0.413 1.065 1.511) 1.894 5.413 ( 0.978 0.090 -1.073) 1.455 5.430 ( -1.342 -0.225 2.532) 2.875 5.462 ( -1.397 -0.697 -0.358) 1.602 5.668 ( 0.028 0.340 -1.041) 1.095 5.682 ( 1.110 -0.298 -1.328) 1.756 5.748 ( -0.066 0.370 1.311) 1.363 5.781 ( 1.616 -0.509 1.969) 2.598 5.935 ( -0.532 -0.138 -0.859) 1.020 5.960 ( 0.947 0.619 -2.893) 3.106 6.051 ( -2.255 -1.907 1.076) 3.143 6.063 ( -3.618 0.860 -0.891) 3.824 6.148 ( -0.588 3.140 0.391) 3.218 6.173 ( 1.089 0.659 -0.380) 1.328 6.186 ( -2.104 1.062 0.380) 2.387 6.203 ( -0.673 2.144 -1.522) 2.714 6.213 ( -2.655 0.192 0.623) 2.734 6.235 ( -1.131 -3.305 -0.171) 3.497 6.262 ( -0.885 1.041 -0.528) 1.465 6.287 ( 1.345 -1.927 -1.125) 2.605 6.335 ( -1.840 -0.001 -0.597) 1.935 6.390 ( 2.243 1.612 -1.106) 2.976 6.410 ( 1.578 -1.500 1.903) 2.892 6.461 ( 2.311 -0.458 -2.503) 3.438 6.495 ( -1.315 0.327 1.490) 2.014 6.525 ( -2.429 -0.009 -1.356) 2.782 6.539 ( -1.736 -1.881 1.179) 2.818 6.599 ( 1.278 1.223 -0.530) 1.847 6.605 ( -1.912 -1.471 0.494) 2.462 6.639 ( -3.761 -1.652 -2.858) 5.004 6.659 ( -2.991 2.391 1.973) 4.308 6.675 ( -1.981 -0.187 0.118) 1.993 6.685 ( -6.543 2.895 -0.369) 7.164 6.706 ( -1.579 1.137 -1.072) 2.221 6.743 ( 0.004 -1.030 1.366) 1.710 6.754 ( -5.649 -0.165 -0.648) 5.688 6.780 ( -2.578 2.564 0.659) 3.695 6.803 ( -1.451 0.979 0.196) 1.761 6.827 ( -0.759 -2.187 2.074) 3.108 6.841 ( -0.431 0.517 -2.226) 2.325 6.859 ( 0.255 2.627 -1.174) 2.889 6.889 ( 1.241 -0.281 -1.879) 2.269 6.909 ( 5.496 -3.919 -0.555) 6.773 6.914 ( 4.404 0.810 0.677) 4.529 6.961 ( -0.538 -4.559 0.752) 4.651 6.967 ( 0.502 0.684 1.171) 1.446 6.978 ( 0.430 -7.019 0.869) 7.086 7.012 ( 4.212 3.011 -0.096) 5.178 7.041 ( 0.628 -1.392 3.208) 3.553 7.045 ( 3.132 -1.785 2.064) 4.154 7.088 ( 1.985 3.660 -1.312) 4.365 7.126 ( 1.069 2.372 -1.788) 3.157 7.210 ( 2.098 0.586 2.178) 3.081 7.248 ( 4.818 2.454 -0.464) 5.427 7.259 ( 1.032 -0.618 0.687) 1.385 7.292 ( 4.987 0.117 -0.759) 5.045 7.355 ( 5.474 -0.599 1.453) 5.696 7.405 ( 4.179 -0.456 -0.678) 4.258 7.411 ( 3.034 1.175 -1.773) 3.706 7.436 ( 8.035 0.764 -0.642) 8.096 7.519 ( 2.625 1.210 0.093) 2.892 7.574 ( 7.354 -1.366 1.703) 7.671 7.641 ( 0.083 0.680 -0.518) 0.858 7.650 ( 0.101 -1.011 -1.185) 1.561 7.710 ( -1.330 0.492 1.075) 1.779 7.724 ( -0.471 -0.113 0.320) 0.580 7.861 ( 1.216 -0.332 -0.408) 1.325 7.868 ( 0.005 -0.420 -1.152) 1.227 7.942 ( -2.846 0.786 0.415) 2.982 7.952 ( -2.081 -1.271 -0.594) 2.510 8.025 ( -3.204 -1.291 0.841) 3.555 8.037 ( -0.916 0.276 -1.060) 1.428 8.056 ( -0.267 0.856 0.367) 0.969 8.080 ( -0.209 0.403 -0.937) 1.041 8.137 ( -2.343 1.349 0.075) 2.704 8.140 ( -2.664 -1.586 0.043) 3.100 8.178 ( -2.090 0.834 1.160) 2.532 8.192 ( -2.176 -1.867 0.137) 2.870 8.201 ( -0.606 0.049 0.700) 0.927 8.213 ( -2.528 1.423 1.333) 3.192 8.234 ( 0.134 -0.241 -0.752) 0.801 8.257 ( 0.089 0.347 -0.382) 0.524 8.284 ( -0.396 -0.500 1.502) 1.631 8.349 ( -0.378 -0.266 -2.921) 2.958 8.499 ( -6.408 -0.650 2.941) 7.080 8.550 ( -5.460 0.348 -1.898) 5.791 8.622 ( 2.873 0.060 2.367) 3.723 8.671 ( 2.080 0.118 -1.818) 2.765 8.993 ( -2.943 0.070 0.111) 2.946 9.003 ( -2.804 -0.800 -0.377) 2.941 9.036 ( 1.528 -0.731 -0.139) 1.700 9.066 ( 1.988 0.734 0.081) 2.120 9.125 ( 0.323 0.018 0.625) 0.704 9.139 ( -0.007 0.055 -0.565) 0.567 10.817 ( 0.167 0.013 -0.042) 0.173 10.818 ( 0.207 -0.308 -0.106) 0.386 10.823 ( 0.269 0.681 0.099) 0.739 10.842 ( 1.230 -0.454 -0.715) 1.494 10.890 ( -0.031 0.147 0.123) 0.194 10.896 ( 0.302 -0.115 0.050) 0.327 10.962 ( -0.311 -0.018 0.031) 0.313 10.964 ( -0.412 0.018 -0.054) 0.416 ======================= Grid point 51 (14/22) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 17.628 -3.547 16.275) 24.253 1.148 ( 22.401 16.462 12.481) 30.473 1.422 ( 13.013 7.471 -15.613) 21.655 1.509 ( 14.434 0.625 -19.979) 24.655 1.769 ( -12.669 2.945 5.788) 14.236 1.918 ( -9.012 4.894 -6.459) 12.119 1.979 ( -6.657 -8.060 6.112) 12.109 2.038 ( 23.471 -7.404 15.119) 28.884 2.055 ( -5.790 -3.064 4.374) 7.877 2.141 ( -4.516 -5.465 -2.592) 7.549 2.171 ( -4.374 2.784 -0.160) 5.187 2.209 ( 0.139 -5.808 -1.396) 5.975 2.221 ( -4.378 5.363 0.399) 6.934 2.264 ( -0.578 -1.967 -0.797) 2.200 2.341 ( -3.646 5.002 -0.147) 6.191 2.344 ( -3.653 3.823 0.176) 5.290 2.365 ( 1.591 2.215 1.123) 2.949 2.422 ( -4.420 0.735 -0.743) 4.542 2.440 ( -4.435 0.629 0.693) 4.532 2.524 ( -3.072 -4.031 0.988) 5.163 2.535 ( 3.381 -4.265 3.239) 6.334 2.567 ( -3.637 -6.362 0.920) 7.385 2.592 ( 7.763 -0.591 -4.525) 9.005 2.639 ( 9.625 -1.718 -10.246) 14.162 2.662 ( 2.631 -1.295 0.689) 3.012 2.694 ( 1.950 -3.627 -2.645) 4.894 2.776 ( 6.403 -5.064 -1.588) 8.317 2.802 ( 1.888 -2.647 -1.897) 3.764 2.821 ( 0.010 -4.740 -1.342) 4.927 2.903 ( 2.686 -3.315 -0.463) 4.291 2.922 ( 1.396 -0.797 2.515) 2.985 2.975 ( 0.338 1.235 -0.713) 1.465 3.062 ( -1.827 1.179 6.744) 7.086 3.259 ( -0.087 -3.634 -0.384) 3.656 3.318 ( -1.809 6.925 -5.345) 8.933 3.325 ( 5.542 11.232 -0.682) 12.543 3.371 ( 5.192 12.288 0.698) 13.358 3.394 ( 3.092 7.798 -2.350) 8.712 3.416 ( -3.336 6.592 2.206) 7.710 3.441 ( 6.440 1.210 0.903) 6.615 3.473 ( 2.207 -0.699 -2.408) 3.341 3.620 ( -16.285 5.502 -9.025) 19.414 3.719 ( -2.234 -4.834 5.925) 7.966 3.753 ( -1.873 -4.878 1.484) 5.431 3.823 ( 8.312 -2.373 -1.084) 8.712 3.839 ( -4.246 -3.123 0.390) 5.286 3.865 ( 3.784 -2.086 2.900) 5.204 3.942 ( -4.452 0.401 2.344) 5.047 3.992 ( -4.030 -1.491 0.323) 4.309 4.001 ( -4.645 -0.265 2.717) 5.388 4.026 ( -6.653 1.502 3.666) 7.743 4.080 ( -4.493 -2.177 -1.384) 5.180 4.120 ( -1.555 -1.551 0.563) 2.267 4.163 ( -2.107 1.167 -3.399) 4.166 4.278 ( 0.084 -1.942 1.336) 2.358 4.304 ( -0.258 -2.482 -0.315) 2.515 4.329 ( -3.603 -1.447 0.441) 3.908 4.373 ( -4.442 -1.857 -2.590) 5.467 4.419 ( 0.300 -1.758 3.720) 4.125 4.461 ( -1.241 -0.596 0.161) 1.386 4.475 ( 2.256 -1.722 2.327) 3.670 4.560 ( 3.128 -0.297 -3.053) 4.381 4.595 ( 3.592 1.372 3.180) 4.990 4.601 ( 2.683 2.526 2.062) 4.223 4.683 ( 4.545 3.408 -3.236) 6.538 4.686 ( 3.929 0.948 -3.398) 5.280 4.796 ( 4.453 -0.613 1.506) 4.740 4.831 ( 3.604 0.118 -1.556) 3.927 4.905 ( -3.712 1.804 -0.476) 4.155 4.928 ( -5.866 2.835 -0.047) 6.515 5.011 ( -1.384 -1.151 0.458) 1.857 5.037 ( -2.274 -2.899 -0.715) 3.753 5.387 ( 0.592 1.530 1.087) 1.968 5.415 ( -0.759 0.075 -0.624) 0.985 5.438 ( 0.994 0.113 -0.315) 1.049 5.455 ( 0.214 -1.037 0.247) 1.088 5.681 ( 1.277 0.467 -0.428) 1.425 5.707 ( 1.355 -0.554 -0.757) 1.648 5.746 ( -0.193 0.495 0.792) 0.953 5.789 ( -0.805 -0.228 1.145) 1.418 5.936 ( 0.769 1.273 1.337) 2.000 5.973 ( 0.254 0.195 -0.978) 1.029 5.998 ( -2.463 2.930 -1.464) 4.098 6.015 ( -2.004 -5.181 0.690) 5.598 6.099 ( -3.283 1.374 0.231) 3.567 6.142 ( -0.623 5.707 0.147) 5.743 6.146 ( -3.157 -0.100 0.563) 3.208 6.163 ( -1.721 -2.886 -0.495) 3.397 6.210 ( 0.584 -0.296 -1.468) 1.607 6.233 ( -1.153 1.037 -2.637) 3.060 6.287 ( -1.566 -2.161 -1.156) 2.908 6.294 ( 2.008 1.609 -0.115) 2.576 6.320 ( 1.582 0.018 -1.580) 2.236 6.413 ( -0.049 0.907 3.004) 3.138 6.429 ( 1.186 0.675 -0.554) 1.473 6.457 ( -2.147 0.158 -0.127) 2.157 6.470 ( -2.319 0.474 -0.046) 2.367 6.485 ( -1.593 -0.764 -0.636) 1.877 6.517 ( -0.241 -0.121 -0.969) 1.006 6.541 ( -1.943 -3.400 0.929) 4.025 6.582 ( -0.752 -1.202 1.121) 1.807 6.589 ( -2.717 -1.309 1.311) 3.289 6.603 ( -3.302 1.218 -0.231) 3.527 6.628 ( 0.612 3.103 1.621) 3.554 6.634 ( 0.173 -1.416 -1.125) 1.817 6.677 ( -0.121 1.833 -2.003) 2.718 6.704 ( -1.782 2.348 -2.563) 3.906 6.731 ( -1.903 -1.776 0.602) 2.672 6.764 ( -0.337 3.187 -2.550) 4.096 6.784 ( -0.745 -1.702 -0.180) 1.867 6.821 ( -0.058 -2.193 0.564) 2.265 6.828 ( -0.400 1.116 1.492) 1.906 6.886 ( 1.669 3.535 1.198) 4.089 6.917 ( 1.000 0.377 -1.157) 1.574 6.935 ( -0.716 -4.657 0.340) 4.724 6.949 ( -0.051 -2.739 1.337) 3.048 6.961 ( 1.235 -0.794 -0.901) 1.723 7.006 ( 1.459 -3.964 -1.051) 4.353 7.032 ( 3.094 0.121 1.147) 3.302 7.046 ( 0.932 -0.478 2.540) 2.747 7.058 ( -0.150 -2.891 0.462) 2.931 7.091 ( 2.610 1.466 -1.817) 3.502 7.157 ( 4.385 4.571 0.381) 6.346 7.197 ( 4.104 1.604 -1.310) 4.597 7.227 ( 1.926 -0.598 3.940) 4.426 7.288 ( 1.447 -0.569 3.604) 3.925 7.321 ( 2.645 1.834 2.052) 3.817 7.377 ( 3.828 -0.433 -0.046) 3.852 7.426 ( -1.340 0.321 3.139) 3.428 7.434 ( 3.039 2.135 -0.307) 3.727 7.483 ( 4.245 -0.005 -0.399) 4.263 7.551 ( 0.092 1.361 -3.762) 4.002 7.585 ( 5.887 3.087 -1.317) 6.776 7.619 ( -0.939 -1.168 0.890) 1.743 7.626 ( -2.065 0.384 0.126) 2.104 7.683 ( 1.612 0.146 0.338) 1.654 7.711 ( 0.123 0.529 -0.704) 0.889 7.745 ( 1.255 1.168 -3.518) 3.914 7.872 ( 0.192 -3.031 1.215) 3.271 7.889 ( 2.325 -1.639 -0.127) 2.848 7.911 ( 0.825 -1.424 -0.410) 1.696 7.922 ( 0.124 -0.499 1.643) 1.722 7.969 ( -1.714 -2.301 1.268) 3.137 8.009 ( -2.242 0.150 -2.426) 3.307 8.041 ( -2.148 1.631 -0.666) 2.778 8.056 ( -1.625 1.422 -0.057) 2.161 8.067 ( -2.293 -0.272 -0.930) 2.490 8.114 ( -2.345 -0.381 0.992) 2.574 8.133 ( -2.047 0.185 -0.580) 2.136 8.147 ( -0.858 -1.127 0.743) 1.600 8.173 ( -1.307 0.135 1.918) 2.325 8.199 ( -1.071 -0.532 -0.008) 1.196 8.226 ( -0.728 0.075 -0.031) 0.732 8.243 ( -0.388 0.585 -0.629) 0.943 8.271 ( -1.195 0.203 0.909) 1.515 8.309 ( -3.625 -0.311 -1.358) 3.883 8.434 ( -1.063 0.386 0.671) 1.315 8.464 ( -2.977 -0.821 -1.436) 3.405 8.703 ( 5.395 0.143 1.441) 5.586 8.737 ( 4.664 0.313 -1.367) 4.870 8.917 ( -5.002 -0.172 0.573) 5.037 8.932 ( -4.639 -0.721 -0.822) 4.766 9.069 ( 1.811 -0.527 -0.126) 1.891 9.094 ( 1.124 0.043 0.123) 1.132 9.125 ( -0.396 0.080 0.233) 0.466 9.133 ( -0.553 0.188 -0.107) 0.594 10.820 ( 0.150 0.208 -0.095) 0.273 10.822 ( 0.142 -0.506 -0.148) 0.546 10.828 ( 0.334 0.652 0.111) 0.741 10.847 ( -0.406 -0.428 -0.049) 0.592 10.899 ( 0.873 0.134 -0.033) 0.884 10.905 ( 0.518 -0.101 0.049) 0.530 10.953 ( -0.580 -0.066 -0.003) 0.583 10.955 ( -0.543 0.043 -0.024) 0.545 ======================= Grid point 52 (15/22) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -15.883 2.911 8.277) 18.146 1.402 ( 15.883 -2.911 8.277) 18.146 1.559 ( -18.598 -15.927 6.203) 25.259 1.559 ( 18.598 15.927 6.203) 25.259 1.749 ( 4.412 -3.434 -11.469) 12.759 1.749 ( -4.412 3.434 -11.469) 12.759 1.814 ( -15.856 -15.491 -10.124) 24.370 1.814 ( 15.856 15.491 -10.124) 24.370 2.121 ( -2.167 -3.086 -0.823) 3.860 2.121 ( 2.167 3.086 -0.823) 3.860 2.198 ( -1.479 -2.362 -1.146) 3.014 2.198 ( 1.479 2.362 -1.146) 3.014 2.267 ( -0.436 -2.535 -0.572) 2.635 2.267 ( 0.436 2.535 -0.572) 2.635 2.298 ( -3.655 -9.168 2.910) 10.290 2.298 ( 3.655 9.168 2.910) 10.290 2.393 ( -3.801 -6.228 2.429) 7.691 2.393 ( 3.801 6.228 2.429) 7.691 2.499 ( -3.449 -6.878 -1.979) 7.945 2.499 ( 3.449 6.878 -1.979) 7.945 2.631 ( -0.022 -4.888 6.082) 7.802 2.631 ( 0.022 4.888 6.082) 7.802 2.671 ( 1.001 -2.092 5.801) 6.248 2.671 ( -1.001 2.092 5.801) 6.248 2.707 ( -5.468 -1.271 3.958) 6.868 2.707 ( 5.468 1.271 3.958) 6.868 2.826 ( -1.952 -3.187 7.984) 8.815 2.826 ( 1.952 3.187 7.984) 8.815 2.895 ( -2.315 -6.220 1.081) 6.725 2.895 ( 2.315 6.220 1.081) 6.725 2.999 ( 0.979 -2.139 0.451) 2.396 2.999 ( -0.979 2.139 0.451) 2.396 3.133 ( 0.261 -1.545 -10.315) 10.433 3.133 ( -0.261 1.545 -10.315) 10.433 3.206 ( -15.546 3.520 -14.113) 21.290 3.206 ( 15.546 -3.520 -14.113) 21.290 3.380 ( -0.927 -8.294 0.198) 8.348 3.380 ( 0.927 8.294 0.198) 8.348 3.473 ( -2.412 -8.279 -2.439) 8.962 3.473 ( 2.412 8.279 -2.439) 8.962 3.568 ( -7.752 -7.733 -0.050) 10.950 3.568 ( 7.752 7.733 -0.050) 10.950 3.647 ( -5.039 -6.084 1.347) 8.014 3.647 ( 5.039 6.084 1.347) 8.014 3.819 ( -4.908 2.072 4.842) 7.199 3.819 ( 4.908 -2.072 4.842) 7.199 3.940 ( -1.080 -0.791 1.277) 1.850 3.940 ( 1.080 0.791 1.277) 1.850 3.962 ( -0.706 -0.830 0.871) 1.395 3.962 ( 0.706 0.830 0.871) 1.395 4.021 ( -2.912 0.145 -0.313) 2.932 4.021 ( 2.912 -0.145 -0.313) 2.932 4.143 ( -1.362 -0.311 0.378) 1.448 4.143 ( 1.362 0.311 0.378) 1.448 4.273 ( 0.122 -1.889 0.375) 1.930 4.273 ( -0.122 1.889 0.375) 1.930 4.311 ( -0.894 -2.080 -1.695) 2.828 4.311 ( 0.894 2.080 -1.695) 2.828 4.405 ( -1.074 -0.839 1.264) 1.859 4.405 ( 1.074 0.839 1.264) 1.859 4.570 ( -3.174 -0.025 1.111) 3.362 4.570 ( 3.174 0.025 1.111) 3.362 4.630 ( -0.223 -0.993 3.064) 3.229 4.630 ( 0.223 0.993 3.064) 3.229 4.724 ( 0.054 -0.775 -3.283) 3.373 4.724 ( -0.054 0.775 -3.283) 3.373 4.841 ( -0.158 -0.522 -1.094) 1.222 4.841 ( 0.158 0.522 -1.094) 1.222 4.881 ( -0.955 -1.418 0.506) 1.783 4.881 ( 0.955 1.418 0.506) 1.783 5.002 ( -0.966 -1.514 -0.570) 1.884 5.002 ( 0.966 1.514 -0.570) 1.884 5.400 ( -0.669 -1.113 0.255) 1.323 5.400 ( 0.669 1.113 0.255) 1.323 5.452 ( -0.393 -0.507 -0.253) 0.689 5.452 ( 0.393 0.507 -0.253) 0.689 5.709 ( -1.356 -1.113 0.424) 1.805 5.709 ( 1.356 1.113 0.424) 1.805 5.759 ( -1.856 -0.636 -0.301) 1.985 5.759 ( 1.856 0.636 -0.301) 1.985 5.960 ( -0.690 -4.385 1.684) 4.747 5.960 ( 0.690 4.385 1.684) 4.747 5.987 ( -0.804 -3.511 -0.632) 3.657 5.987 ( 0.804 3.511 -0.632) 3.657 6.081 ( -1.825 -0.676 -0.374) 1.982 6.081 ( 1.825 0.676 -0.374) 1.982 6.146 ( -0.210 -4.902 -0.129) 4.908 6.146 ( 0.210 4.902 -0.129) 4.908 6.212 ( 0.327 -2.755 -2.349) 3.635 6.212 ( -0.327 2.755 -2.349) 3.635 6.286 ( -0.971 -0.928 -0.814) 1.571 6.286 ( 0.971 0.928 -0.814) 1.571 6.386 ( -5.232 -4.232 -0.355) 6.739 6.386 ( 5.232 4.232 -0.355) 6.739 6.441 ( 0.708 -1.560 0.324) 1.744 6.441 ( -0.708 1.560 0.324) 1.744 6.453 ( -1.024 -0.966 -0.617) 1.537 6.453 ( 1.024 0.966 -0.617) 1.537 6.528 ( -1.402 -2.084 1.209) 2.788 6.528 ( 1.402 2.084 1.209) 2.788 6.555 ( -0.374 -2.948 2.310) 3.763 6.555 ( 0.374 2.948 2.310) 3.763 6.610 ( 1.539 -1.554 1.210) 2.500 6.610 ( -1.539 1.554 1.210) 2.500 6.667 ( 1.863 -2.819 -3.838) 5.113 6.667 ( -1.863 2.819 -3.838) 5.113 6.694 ( -1.492 -2.714 -0.913) 3.229 6.694 ( 1.492 2.714 -0.913) 3.229 6.766 ( -0.713 -4.195 -2.644) 5.010 6.766 ( 0.713 4.195 -2.644) 5.010 6.824 ( 0.040 -2.158 2.479) 3.287 6.824 ( -0.040 2.158 2.479) 3.287 6.913 ( -0.957 -6.916 1.451) 7.131 6.913 ( 0.957 6.916 1.451) 7.131 6.938 ( -0.508 -6.794 -0.385) 6.824 6.938 ( 0.508 6.794 -0.385) 6.824 7.000 ( -1.593 -4.434 -0.463) 4.734 7.000 ( 1.593 4.434 -0.463) 4.734 7.041 ( 0.394 -1.227 0.332) 1.331 7.041 ( -0.394 1.227 0.332) 1.331 7.104 ( 0.275 -0.323 0.752) 0.863 7.104 ( -0.275 0.323 0.752) 0.863 7.212 ( -1.075 -2.348 1.266) 2.876 7.212 ( 1.075 2.348 1.266) 2.876 7.290 ( -0.533 -1.780 0.975) 2.099 7.290 ( 0.533 1.780 0.975) 2.099 7.366 ( -2.956 0.207 7.143) 7.733 7.366 ( 2.956 -0.207 7.143) 7.733 7.449 ( 0.279 -1.497 -1.497) 2.135 7.449 ( -0.279 1.497 -1.497) 2.135 7.540 ( 1.375 -1.346 -3.157) 3.697 7.540 ( -1.375 1.346 -3.157) 3.697 7.596 ( -0.541 -2.492 0.252) 2.563 7.596 ( 0.541 2.492 0.252) 2.563 7.664 ( -2.995 -1.956 -3.363) 4.910 7.664 ( 2.995 1.956 -3.363) 4.910 7.727 ( -0.933 -0.571 -1.060) 1.523 7.727 ( 0.933 0.571 -1.060) 1.523 7.890 ( -0.326 -3.232 1.997) 3.813 7.890 ( 0.326 3.232 1.997) 3.813 7.942 ( -1.213 -0.953 -0.166) 1.551 7.942 ( 1.213 0.953 -0.166) 1.551 7.982 ( 1.547 -1.205 0.019) 1.961 7.982 ( -1.547 1.205 0.019) 1.961 8.013 ( -0.499 -1.103 -0.744) 1.420 8.013 ( 0.499 1.103 -0.744) 1.420 8.076 ( -2.693 -4.277 -0.851) 5.125 8.076 ( 2.693 4.277 -0.851) 5.125 8.117 ( -2.922 -0.205 1.595) 3.335 8.117 ( 2.922 0.205 1.595) 3.335 8.174 ( -0.961 -1.602 -0.633) 1.972 8.174 ( 0.961 1.602 -0.633) 1.972 8.236 ( -1.318 -0.428 0.235) 1.406 8.236 ( 1.318 0.428 0.235) 1.406 8.256 ( -1.247 -0.345 0.043) 1.295 8.256 ( 1.247 0.345 0.043) 1.295 8.433 ( -0.610 -0.912 -0.283) 1.133 8.433 ( 0.610 0.912 -0.283) 1.133 8.812 ( -5.801 -0.352 0.893) 5.880 8.812 ( 5.801 0.352 0.893) 5.880 8.835 ( -5.357 -0.644 -0.996) 5.487 8.835 ( 5.357 0.644 -0.996) 5.487 9.098 ( -1.082 0.238 -0.190) 1.124 9.098 ( 1.082 -0.238 -0.190) 1.124 9.121 ( -0.244 -0.011 0.198) 0.314 9.121 ( 0.244 0.011 0.198) 0.314 10.822 ( -0.087 -0.298 -0.154) 0.347 10.822 ( 0.087 0.298 -0.154) 0.347 10.837 ( -0.556 -0.399 0.121) 0.695 10.837 ( 0.556 0.399 0.121) 0.695 10.911 ( -0.109 -0.077 -0.001) 0.133 10.911 ( 0.109 0.077 -0.001) 0.133 10.947 ( -0.007 -0.082 0.001) 0.082 10.947 ( 0.007 0.082 0.001) 0.082 ======================= Grid point 57 (16/22) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 13.629 7.909 16.737) 22.988 1.006 ( 19.261 11.033 18.958) 29.191 1.191 ( 8.704 2.303 -20.668) 22.544 1.419 ( 13.090 13.602 -20.057) 27.544 1.640 ( 20.415 27.836 29.281) 45.266 1.894 ( 5.620 -3.466 9.973) 11.961 1.990 ( -4.238 -4.898 4.324) 7.788 2.017 ( -3.476 -8.982 -2.889) 10.055 2.102 ( -3.331 -0.252 -0.538) 3.384 2.132 ( -0.077 0.080 -5.188) 5.189 2.156 ( -7.512 -6.953 1.734) 10.381 2.204 ( -7.077 -2.345 -0.520) 7.474 2.277 ( -1.272 0.410 -3.087) 3.364 2.344 ( -5.209 5.160 3.838) 8.276 2.371 ( -6.029 -5.951 -0.864) 8.515 2.387 ( 9.228 12.384 -27.272) 31.341 2.416 ( -1.448 -2.636 -1.237) 3.253 2.477 ( -0.690 -3.247 -2.207) 3.986 2.504 ( -1.211 -3.220 -0.005) 3.440 2.522 ( -4.550 -3.564 -0.294) 5.787 2.573 ( 0.790 0.278 0.116) 0.846 2.598 ( -1.250 -2.554 0.108) 2.846 2.648 ( -1.129 1.744 2.881) 3.552 2.659 ( -1.132 6.196 -2.475) 6.767 2.684 ( -2.777 0.067 0.614) 2.845 2.698 ( -3.487 0.762 -0.692) 3.636 2.766 ( 7.854 -5.570 0.428) 9.639 2.798 ( -3.362 2.557 0.055) 4.224 2.842 ( -11.247 7.014 0.267) 13.258 2.903 ( 2.723 -5.866 -1.162) 6.571 2.907 ( -1.720 -1.251 0.861) 2.294 2.928 ( -2.784 3.273 0.495) 4.326 2.946 ( -3.623 2.680 -0.043) 4.506 3.084 ( 1.124 -1.954 -0.328) 2.278 3.133 ( -0.634 -0.383 4.896) 4.952 3.286 ( 14.564 -3.670 2.839) 15.286 3.309 ( 11.680 -2.833 -5.744) 13.321 3.381 ( 7.416 -1.723 -6.151) 9.788 3.424 ( 11.171 7.567 -0.199) 13.494 3.454 ( 10.232 8.084 -0.012) 13.040 3.549 ( 2.791 4.550 6.056) 8.073 3.602 ( 4.203 14.793 -0.359) 15.382 3.661 ( 1.070 3.335 5.088) 6.177 3.791 ( -4.084 -9.175 -5.270) 11.341 3.825 ( -5.004 -5.571 3.887) 8.437 3.882 ( -2.489 -6.602 3.449) 7.854 3.974 ( -9.849 1.579 2.715) 10.337 4.000 ( -3.795 -3.784 2.461) 5.897 4.041 ( -5.283 -2.757 -0.097) 5.960 4.112 ( 0.092 -2.750 1.700) 3.234 4.126 ( -0.576 -1.645 -1.817) 2.518 4.159 ( -4.060 -2.326 -3.572) 5.886 4.201 ( -2.961 -1.092 0.777) 3.250 4.225 ( -0.384 -2.238 0.273) 2.287 4.256 ( -0.464 -3.034 -0.755) 3.161 4.332 ( -4.004 4.564 4.029) 7.287 4.348 ( -0.921 0.996 1.967) 2.390 4.353 ( -1.541 0.473 1.066) 1.933 4.400 ( -1.131 1.121 1.733) 2.354 4.441 ( -0.323 -0.905 -0.807) 1.255 4.478 ( -1.290 1.563 -1.604) 2.584 4.508 ( -4.012 3.305 -3.427) 6.226 4.538 ( 1.901 0.228 1.585) 2.485 4.546 ( 1.734 -2.531 -1.398) 3.372 4.583 ( 3.299 -2.934 -2.541) 5.094 4.612 ( 4.998 -0.385 -2.086) 5.430 4.754 ( 3.809 4.012 1.287) 5.679 4.805 ( 4.488 4.526 -1.422) 6.530 4.895 ( -5.960 -6.781 0.382) 9.036 4.916 ( -5.543 -6.679 -0.758) 8.713 5.123 ( 2.509 3.255 0.070) 4.110 5.136 ( 1.618 3.367 0.140) 3.738 5.375 ( 1.052 -1.554 1.053) 2.152 5.410 ( 0.086 -0.352 -0.530) 0.642 5.421 ( -0.430 -0.051 1.145) 1.224 5.454 ( -1.418 0.241 -0.181) 1.450 5.673 ( 0.675 -0.027 -0.659) 0.943 5.686 ( 0.424 1.070 -1.601) 1.972 5.771 ( 0.835 -0.034 2.121) 2.280 5.779 ( 0.403 1.313 2.041) 2.460 5.909 ( -2.248 -2.084 -1.922) 3.619 5.961 ( -1.243 -2.147 -0.281) 2.497 5.981 ( -0.222 -1.141 -0.874) 1.454 6.085 ( -4.293 -4.588 0.888) 6.345 6.110 ( -3.772 0.039 -1.079) 3.923 6.161 ( 3.032 -1.929 0.191) 3.599 6.173 ( 1.696 -2.721 0.276) 3.218 6.184 ( -2.966 -1.216 -2.126) 3.846 6.212 ( 2.675 -1.240 -0.261) 2.960 6.237 ( -1.201 -0.210 -2.587) 2.860 6.266 ( 0.322 1.141 1.149) 1.651 6.310 ( -1.372 1.891 -2.062) 3.116 6.361 ( 1.394 1.938 0.982) 2.581 6.377 ( 1.321 0.172 0.512) 1.428 6.412 ( -0.925 -0.548 0.323) 1.123 6.468 ( -0.423 -1.136 0.620) 1.362 6.486 ( -0.940 -1.176 0.449) 1.571 6.510 ( -1.533 -0.075 -0.561) 1.634 6.523 ( 0.112 0.352 -0.402) 0.546 6.556 ( -5.714 -2.160 -1.449) 6.278 6.589 ( -0.209 -1.728 -0.326) 1.771 6.625 ( -1.553 -3.133 -1.387) 3.762 6.662 ( -1.365 -3.118 1.801) 3.851 6.668 ( -0.890 -1.870 0.305) 2.093 6.680 ( 1.853 -2.001 1.539) 3.132 6.693 ( -2.585 -3.507 -0.966) 4.463 6.719 ( -2.382 0.081 0.095) 2.385 6.750 ( -1.032 -3.795 0.733) 4.000 6.784 ( -3.315 2.163 -0.165) 3.962 6.794 ( -0.622 -0.850 -0.153) 1.064 6.811 ( 0.926 -1.602 0.026) 1.851 6.831 ( -1.469 -0.628 -1.157) 1.973 6.848 ( -0.767 -0.778 -1.618) 1.952 6.859 ( -2.722 -0.214 -0.380) 2.757 6.880 ( 2.126 1.937 -0.442) 2.910 6.908 ( -0.707 1.259 -1.769) 2.284 6.960 ( 0.963 4.741 2.425) 5.412 6.969 ( 1.793 2.728 0.896) 3.385 6.997 ( 1.152 1.845 -0.062) 2.176 7.030 ( 2.561 3.003 -0.758) 4.018 7.068 ( 3.873 1.684 2.594) 4.956 7.093 ( 3.042 4.817 4.522) 7.274 7.153 ( -1.381 0.722 -2.639) 3.065 7.186 ( 3.732 2.058 1.245) 4.440 7.211 ( 0.131 2.699 2.030) 3.380 7.267 ( 7.896 0.484 -3.298) 8.571 7.300 ( 3.070 1.494 1.104) 3.588 7.335 ( 2.496 3.399 1.467) 4.465 7.402 ( 3.483 3.642 -0.438) 5.058 7.442 ( 2.338 2.745 1.245) 3.815 7.454 ( 4.732 2.946 -1.257) 5.714 7.479 ( 5.897 3.406 -1.146) 6.905 7.557 ( 5.728 -0.346 1.893) 6.042 7.605 ( 1.504 6.186 0.070) 6.366 7.621 ( -0.727 -1.225 -0.713) 1.593 7.653 ( -2.001 0.368 -0.910) 2.229 7.694 ( -0.356 -2.237 0.584) 2.340 7.721 ( 0.010 0.019 0.368) 0.368 7.842 ( -2.391 -1.371 0.269) 2.769 7.860 ( -1.170 0.507 -1.318) 1.834 7.927 ( -1.550 -0.666 -0.087) 1.689 7.958 ( -1.249 0.247 -0.316) 1.312 7.988 ( -2.827 -2.135 0.419) 3.567 8.035 ( -1.336 -1.151 -0.945) 2.001 8.059 ( -0.074 -1.300 0.111) 1.306 8.071 ( 0.249 -1.517 -1.298) 2.012 8.098 ( -2.059 -0.719 0.598) 2.261 8.135 ( -2.483 -3.135 0.301) 4.010 8.153 ( -2.007 -0.207 1.023) 2.262 8.188 ( -0.151 -1.290 0.096) 1.302 8.201 ( -0.203 0.481 0.460) 0.696 8.216 ( 0.434 -1.227 -0.481) 1.388 8.221 ( -1.431 -0.450 0.441) 1.564 8.256 ( -0.580 -1.085 0.938) 1.547 8.272 ( -1.957 -0.605 0.379) 2.083 8.318 ( -2.833 -2.511 -2.018) 4.290 8.445 ( -2.779 -2.622 1.750) 4.202 8.526 ( -2.970 -2.699 -1.848) 4.418 8.647 ( 2.754 2.656 2.012) 4.322 8.690 ( 2.340 2.088 -1.677) 3.556 8.978 ( -2.038 -2.159 0.247) 2.979 8.990 ( -2.262 -1.087 -0.688) 2.602 9.043 ( -0.614 1.587 0.076) 1.704 9.062 ( 1.284 -0.446 0.203) 1.374 9.127 ( 0.082 0.005 0.539) 0.545 9.139 ( -0.014 -0.142 -0.469) 0.490 10.813 ( -0.036 0.039 -0.065) 0.084 10.817 ( 0.086 -0.069 0.018) 0.111 10.832 ( 0.726 0.258 0.156) 0.786 10.850 ( 0.165 0.890 -0.667) 1.124 10.891 ( 0.275 -0.266 0.082) 0.391 10.895 ( -0.083 0.356 0.115) 0.383 10.958 ( -0.485 -0.432 -0.030) 0.651 10.960 ( -0.375 -0.421 0.001) 0.563 ======================= Grid point 58 (17/22) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 17.200 5.001 11.780) 21.439 1.404 ( 10.725 -1.387 -15.667) 19.037 1.439 ( 24.418 8.636 10.404) 27.912 1.705 ( 12.785 8.074 -11.549) 19.027 1.763 ( -13.825 -4.110 0.963) 14.455 1.821 ( -10.952 -9.220 -2.378) 14.512 1.889 ( -12.091 4.123 2.332) 12.986 2.018 ( -8.598 4.597 -6.282) 11.598 2.037 ( 6.202 -2.904 3.716) 7.792 2.094 ( 8.546 4.368 7.612) 12.250 2.125 ( 3.048 -2.414 0.084) 3.889 2.203 ( 5.634 1.407 8.324) 10.149 2.242 ( -0.597 -4.529 0.016) 4.568 2.309 ( -3.921 -5.623 -1.523) 7.022 2.340 ( 1.166 1.449 1.545) 2.418 2.371 ( -3.252 -7.033 0.689) 7.779 2.398 ( -6.276 3.387 1.725) 7.337 2.424 ( 3.361 6.679 3.274) 8.163 2.473 ( -3.004 5.682 3.021) 7.102 2.515 ( -6.282 2.205 -0.287) 6.664 2.542 ( -4.340 1.275 -0.373) 4.538 2.545 ( -5.009 1.700 -1.166) 5.417 2.571 ( 4.205 0.863 -5.342) 6.853 2.635 ( 1.859 -0.187 -4.542) 4.912 2.645 ( 0.931 1.622 2.316) 2.977 2.714 ( 2.603 -3.545 -2.575) 5.096 2.732 ( 7.438 6.139 -7.724) 12.356 2.756 ( 6.081 13.039 -6.236) 15.680 2.841 ( 1.359 -2.560 5.267) 6.012 2.883 ( 0.822 2.391 5.858) 6.380 2.980 ( 2.576 -1.700 -1.693) 3.521 2.997 ( 5.057 -0.799 -0.619) 5.157 3.039 ( 4.051 -7.186 2.042) 8.498 3.092 ( 0.048 0.778 1.669) 1.842 3.169 ( 2.219 -12.103 -2.764) 12.611 3.352 ( -2.125 -4.639 -8.045) 9.527 3.469 ( 1.834 -2.619 -3.501) 4.742 3.510 ( -4.434 -7.435 2.242) 8.942 3.549 ( -1.189 7.029 5.878) 9.240 3.604 ( 2.521 8.044 0.796) 8.467 3.649 ( -0.277 8.456 -0.425) 8.472 3.661 ( 3.771 5.684 0.574) 6.845 3.699 ( -4.078 3.176 4.567) 6.897 3.729 ( 0.538 5.469 -1.201) 5.625 3.786 ( 5.865 -1.808 -4.425) 7.566 3.820 ( 6.147 -0.876 3.774) 7.266 3.838 ( -11.237 3.817 -4.590) 12.724 3.904 ( 3.432 -2.418 2.323) 4.798 3.965 ( -0.785 -1.758 -1.873) 2.686 4.005 ( -3.812 0.697 -1.518) 4.162 4.089 ( -7.013 2.299 2.887) 7.925 4.102 ( -7.215 4.341 2.141) 8.688 4.127 ( -0.565 2.246 1.640) 2.838 4.180 ( -2.266 -1.076 -1.406) 2.876 4.220 ( 0.170 -3.164 0.809) 3.270 4.254 ( -2.841 -0.625 -0.230) 2.918 4.345 ( -1.029 2.408 -0.218) 2.628 4.356 ( -2.722 0.491 -1.357) 3.081 4.400 ( -0.612 -3.566 0.353) 3.635 4.407 ( 3.223 0.218 3.720) 4.927 4.464 ( 0.323 0.419 0.528) 0.748 4.514 ( 2.121 -4.543 0.454) 5.034 4.556 ( 0.879 -5.656 -1.701) 5.971 4.580 ( 0.824 -4.152 3.129) 5.264 4.633 ( 1.354 -6.504 -2.622) 7.142 4.676 ( 1.358 -3.649 -2.925) 4.870 4.778 ( -5.541 -7.540 1.734) 9.517 4.825 ( -3.370 -7.615 -1.516) 8.464 4.846 ( 3.949 4.704 0.933) 6.212 4.894 ( 3.531 3.604 -1.118) 5.167 5.135 ( -0.299 7.698 0.018) 7.704 5.139 ( -0.609 7.921 -0.302) 7.950 5.389 ( -0.082 -1.262 0.573) 1.388 5.420 ( -0.385 -1.495 0.660) 1.679 5.424 ( 0.641 -0.533 -0.408) 0.928 5.438 ( 0.828 0.330 -0.473) 1.009 5.688 ( 1.167 0.328 0.164) 1.223 5.706 ( 1.414 0.867 -1.052) 1.964 5.762 ( -0.237 0.450 1.689) 1.764 5.794 ( -0.619 0.473 0.283) 0.829 5.885 ( -0.706 -3.889 0.075) 3.953 5.913 ( -2.175 -4.815 0.715) 5.331 6.008 ( -0.428 0.564 1.310) 1.489 6.021 ( -0.561 -2.409 0.711) 2.574 6.041 ( -2.896 -0.601 -0.499) 3.000 6.119 ( -1.479 0.285 -2.668) 3.064 6.170 ( -2.182 -0.512 -1.647) 2.781 6.193 ( -1.397 0.204 -2.597) 2.956 6.227 ( -3.458 0.775 -1.728) 3.942 6.240 ( 1.187 -1.617 -0.983) 2.233 6.264 ( 1.584 -0.863 -0.507) 1.874 6.311 ( -0.117 0.106 -2.027) 2.033 6.369 ( 0.889 -0.248 1.426) 1.699 6.377 ( -0.692 1.056 0.211) 1.279 6.404 ( -1.144 -2.650 1.647) 3.323 6.454 ( 1.168 -1.852 1.524) 2.668 6.472 ( -0.689 -1.852 1.293) 2.361 6.485 ( -1.412 -0.711 -1.108) 1.931 6.499 ( -1.195 1.283 -1.902) 2.587 6.534 ( -2.681 -3.227 -1.584) 4.485 6.548 ( 0.356 1.749 0.351) 1.820 6.585 ( -2.201 0.544 -1.100) 2.520 6.624 ( -1.220 -1.045 1.332) 2.086 6.636 ( 0.036 -2.135 0.751) 2.264 6.644 ( -1.460 -0.464 1.871) 2.418 6.668 ( -0.858 0.269 1.403) 1.666 6.687 ( -1.995 0.307 0.965) 2.237 6.716 ( -2.320 -1.567 -0.210) 2.807 6.759 ( 0.281 -3.242 -1.096) 3.433 6.789 ( -1.752 1.560 -1.745) 2.923 6.798 ( 1.538 -1.583 3.098) 3.804 6.818 ( 0.756 1.367 -0.801) 1.755 6.844 ( -0.039 1.493 -1.676) 2.245 6.903 ( -0.188 1.714 -1.648) 2.385 6.916 ( 3.046 -3.249 -1.322) 4.646 6.935 ( 2.514 1.181 -1.528) 3.170 7.007 ( 3.237 3.184 1.772) 4.874 7.014 ( 2.268 0.117 0.280) 2.288 7.029 ( 0.329 -0.032 0.485) 0.587 7.060 ( 1.388 3.327 1.828) 4.042 7.083 ( 0.255 3.322 0.476) 3.365 7.156 ( 2.706 3.840 -0.959) 4.794 7.187 ( 3.781 0.396 2.788) 4.715 7.221 ( 0.658 1.908 3.538) 4.073 7.258 ( 4.336 3.026 1.998) 5.653 7.324 ( -0.216 2.079 0.841) 2.253 7.351 ( 0.584 -0.569 4.232) 4.310 7.366 ( 1.448 1.219 0.187) 1.902 7.448 ( 0.028 1.775 2.645) 3.185 7.473 ( 2.281 2.243 -2.153) 3.856 7.526 ( 2.653 1.640 -6.932) 7.601 7.578 ( -3.846 -2.545 0.057) 4.613 7.595 ( -1.905 2.056 -0.937) 2.955 7.616 ( -0.960 -0.021 -4.310) 4.416 7.641 ( 7.470 2.165 1.363) 7.896 7.690 ( 2.640 0.337 2.842) 3.893 7.709 ( 2.188 -3.114 -0.059) 3.807 7.751 ( 4.278 -1.041 0.022) 4.403 7.782 ( -3.698 -2.038 -0.283) 4.232 7.818 ( -1.814 -2.791 -1.846) 3.806 7.899 ( -0.010 -1.589 -0.196) 1.601 7.925 ( -0.499 -0.833 -0.358) 1.035 7.952 ( -1.787 1.140 2.997) 3.671 7.992 ( -2.775 -2.184 0.039) 3.532 8.033 ( -2.204 -1.509 -0.810) 2.792 8.047 ( -1.561 -1.580 -2.948) 3.692 8.083 ( -1.130 0.458 0.678) 1.395 8.096 ( -0.507 1.568 -0.385) 1.692 8.132 ( -0.257 -0.462 1.388) 1.486 8.159 ( -2.849 0.326 0.128) 2.870 8.184 ( -0.211 0.560 -0.247) 0.647 8.192 ( -1.037 0.024 -0.907) 1.378 8.217 ( -0.398 -0.916 0.772) 1.262 8.233 ( -0.545 -1.268 -0.984) 1.695 8.261 ( -0.455 -1.573 0.948) 1.892 8.276 ( -1.965 -1.446 1.108) 2.679 8.423 ( -0.297 -0.922 -0.294) 1.012 8.465 ( -2.478 0.337 -0.872) 2.648 8.721 ( 4.890 1.623 1.563) 5.384 8.757 ( 4.513 1.688 -1.235) 4.974 8.913 ( -4.572 -0.323 0.260) 4.591 8.926 ( -4.260 0.021 -0.447) 4.284 9.056 ( 1.516 -0.580 -0.286) 1.648 9.080 ( 0.765 -1.347 0.244) 1.569 9.124 ( -0.397 -0.228 0.220) 0.508 9.133 ( -0.610 -0.277 -0.086) 0.675 10.816 ( 0.262 -0.080 -0.120) 0.299 10.823 ( 0.399 0.036 -0.009) 0.401 10.838 ( -0.038 0.253 0.240) 0.351 10.847 ( -0.373 0.652 -0.273) 0.799 10.900 ( 0.598 -0.369 0.017) 0.703 10.900 ( 0.628 -0.024 0.038) 0.629 10.946 ( -0.716 -0.653 -0.039) 0.969 10.949 ( -0.680 -0.618 0.043) 0.920 ======================= Grid point 59 (18/22) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -12.385 -3.900 5.946) 14.282 1.400 ( 6.906 1.108 2.010) 7.277 1.504 ( -13.693 7.111 8.460) 17.596 1.571 ( -8.739 -5.375 -6.593) 12.196 1.721 ( 2.562 1.476 -8.123) 8.644 1.811 ( -4.192 6.975 -9.182) 12.269 1.921 ( 18.104 9.698 3.977) 20.920 1.986 ( -5.071 -3.513 3.281) 6.987 2.090 ( 9.759 3.583 -5.717) 11.865 2.113 ( -3.577 -1.663 -2.788) 4.831 2.147 ( 5.223 -1.113 -2.607) 5.943 2.173 ( -3.246 -0.409 -1.886) 3.776 2.219 ( 2.619 -0.849 -2.448) 3.684 2.241 ( -0.679 -3.762 -4.256) 5.720 2.287 ( -3.768 1.754 0.479) 4.184 2.322 ( -3.500 2.104 -2.291) 4.682 2.382 ( -4.663 -2.198 0.047) 5.155 2.430 ( -2.072 -2.920 1.787) 4.001 2.507 ( 1.582 -4.156 6.259) 7.679 2.553 ( 5.925 1.102 3.491) 6.965 2.578 ( 5.095 2.712 3.677) 6.844 2.596 ( 2.871 -4.422 1.871) 5.594 2.643 ( 2.328 -1.848 3.197) 4.365 2.681 ( 5.592 2.321 6.618) 8.970 2.743 ( 9.348 6.501 5.979) 12.861 2.789 ( 4.213 -0.958 6.946) 8.180 2.838 ( -0.082 0.029 5.415) 5.416 2.873 ( 6.005 7.315 0.753) 9.494 2.947 ( 4.587 -3.122 0.423) 5.565 2.963 ( -1.078 2.033 3.730) 4.383 2.988 ( 1.108 6.575 -1.826) 6.913 3.034 ( -1.314 -1.858 -4.758) 5.274 3.072 ( -1.484 -0.187 1.927) 2.440 3.107 ( -0.548 -7.147 0.300) 7.175 3.181 ( 2.625 -1.050 -3.712) 4.667 3.214 ( -4.019 1.905 -3.393) 5.594 3.267 ( -2.790 -6.102 -7.597) 10.135 3.352 ( -13.378 3.766 -9.977) 17.109 3.369 ( -10.978 -5.521 -1.348) 12.362 3.411 ( -20.142 5.191 -11.931) 23.979 3.641 ( -0.975 7.275 1.173) 7.434 3.685 ( -0.274 5.944 -1.938) 6.258 3.745 ( 4.387 6.543 1.433) 8.007 3.799 ( 4.576 0.520 4.161) 6.207 3.809 ( 3.634 6.939 1.655) 8.006 3.872 ( -5.258 2.678 1.595) 6.112 3.910 ( 0.832 -1.459 2.118) 2.703 3.927 ( 2.244 -0.787 0.692) 2.477 3.968 ( -2.101 1.318 1.163) 2.739 3.994 ( 2.069 1.789 -0.652) 2.812 4.033 ( 4.387 1.869 -0.128) 4.770 4.074 ( 5.288 3.862 1.226) 6.661 4.153 ( -1.823 1.244 0.597) 2.286 4.165 ( 0.355 2.289 -0.492) 2.368 4.228 ( 3.371 -2.624 1.078) 4.406 4.279 ( 3.294 -1.577 -2.458) 4.402 4.299 ( 2.116 0.653 0.764) 2.343 4.358 ( 0.599 2.018 0.387) 2.140 4.386 ( 1.619 -0.888 0.540) 1.924 4.428 ( -0.700 0.626 2.118) 2.317 4.498 ( -2.985 -7.484 3.224) 8.678 4.525 ( 1.861 -3.920 0.816) 4.416 4.569 ( -0.865 -4.982 1.594) 5.302 4.596 ( 0.514 -3.591 -0.086) 3.628 4.624 ( -1.371 -8.686 -2.937) 9.271 4.664 ( -1.913 -6.417 -2.339) 7.093 4.707 ( -0.238 -9.174 1.149) 9.249 4.760 ( -2.758 -7.329 -2.940) 8.365 4.898 ( 0.435 3.802 0.563) 3.868 4.917 ( -1.190 3.771 -0.021) 3.954 5.133 ( 0.567 9.410 -0.192) 9.429 5.143 ( 1.008 8.835 -0.495) 8.906 5.377 ( -1.054 -1.240 -0.049) 1.628 5.408 ( -0.393 -0.646 1.400) 1.591 5.437 ( 0.211 -0.848 -0.390) 0.957 5.452 ( 0.439 -0.555 -0.765) 1.042 5.698 ( -0.808 0.114 1.542) 1.745 5.733 ( 1.633 1.252 -0.261) 2.074 5.760 ( -2.384 0.624 -0.841) 2.604 5.775 ( 1.434 0.498 -0.033) 1.518 5.864 ( -0.862 -4.975 2.233) 5.521 5.900 ( 0.337 -4.491 -1.159) 4.650 5.986 ( -1.111 -2.443 1.142) 2.916 6.017 ( 1.804 0.923 -0.105) 2.029 6.056 ( 0.365 0.554 2.750) 2.829 6.070 ( -2.500 -0.802 -0.275) 2.640 6.128 ( 0.206 1.579 -3.728) 4.054 6.154 ( -0.927 -0.335 -2.789) 2.958 6.213 ( 0.682 0.876 -4.215) 4.359 6.263 ( -2.953 -1.540 -1.108) 3.510 6.274 ( 2.383 -1.101 -0.428) 2.660 6.308 ( 1.687 -1.343 0.615) 2.242 6.324 ( -1.387 0.049 -1.220) 1.848 6.377 ( -0.033 -3.297 -0.892) 3.415 6.431 ( -2.171 -1.495 1.989) 3.303 6.452 ( -1.089 -0.371 0.851) 1.431 6.455 ( 0.495 -0.507 0.985) 1.213 6.477 ( -3.051 -0.549 -0.399) 3.125 6.493 ( 3.043 0.896 0.907) 3.299 6.520 ( 2.893 0.640 -1.017) 3.133 6.550 ( -0.041 -2.893 0.773) 2.995 6.598 ( -0.808 0.455 -0.627) 1.120 6.605 ( 2.568 0.904 0.558) 2.779 6.619 ( -1.880 -0.557 0.438) 2.009 6.640 ( 0.222 -2.085 1.212) 2.422 6.669 ( 0.224 1.445 0.751) 1.644 6.683 ( -0.127 0.190 1.650) 1.666 6.697 ( 1.608 1.373 -0.162) 2.121 6.747 ( -0.828 2.088 -1.366) 2.630 6.766 ( 0.145 -1.983 -3.149) 3.724 6.821 ( 0.151 0.917 3.070) 3.208 6.838 ( 0.991 -2.134 0.039) 2.353 6.853 ( 0.378 1.315 -0.953) 1.667 6.892 ( -0.866 2.350 -2.918) 3.845 6.939 ( -0.431 -1.980 -1.026) 2.272 6.950 ( -1.120 -1.855 0.204) 2.176 7.005 ( -1.651 -3.000 -0.769) 3.509 7.029 ( 0.496 2.231 0.954) 2.477 7.059 ( 1.660 3.250 0.935) 3.767 7.081 ( 0.370 1.210 2.647) 2.934 7.129 ( 3.544 3.483 2.917) 5.762 7.186 ( -1.294 2.640 0.298) 2.955 7.206 ( -1.905 4.519 3.846) 6.232 7.244 ( 1.388 1.552 0.958) 2.292 7.291 ( -0.709 2.440 2.793) 3.776 7.341 ( 1.019 2.172 -3.379) 4.144 7.353 ( 1.915 -0.023 6.171) 6.461 7.375 ( -0.709 0.037 5.378) 5.425 7.432 ( -1.471 0.177 -0.732) 1.652 7.475 ( -3.196 0.162 -1.969) 3.757 7.517 ( -0.872 -1.800 -2.881) 3.507 7.564 ( 0.962 -0.003 -3.903) 4.020 7.566 ( -0.527 0.365 -1.656) 1.776 7.606 ( -1.068 -1.863 -5.473) 5.879 7.626 ( -3.114 -0.585 -0.775) 3.262 7.682 ( -1.234 0.245 0.761) 1.471 7.725 ( -0.109 0.401 -1.053) 1.132 7.744 ( -1.570 0.976 -0.191) 1.858 7.826 ( 1.925 -2.957 0.728) 3.602 7.872 ( 3.659 -4.411 -0.332) 5.741 7.911 ( 0.333 -2.494 0.308) 2.535 7.934 ( 1.653 -0.741 1.612) 2.424 7.947 ( 0.183 -2.375 0.181) 2.389 7.976 ( 1.725 -0.708 -0.512) 1.933 7.998 ( -0.122 -0.344 -0.894) 0.966 8.047 ( -0.786 1.664 0.319) 1.868 8.053 ( 0.374 1.045 -0.098) 1.114 8.111 ( 0.277 -0.593 0.714) 0.969 8.126 ( 0.392 1.012 0.534) 1.210 8.137 ( 0.617 0.657 0.347) 0.966 8.163 ( -0.147 0.330 0.076) 0.369 8.199 ( 0.312 0.140 -1.471) 1.511 8.209 ( -0.670 -0.884 1.729) 2.055 8.229 ( 0.625 -0.250 0.593) 0.897 8.243 ( -0.890 -0.680 -0.985) 1.492 8.250 ( -0.793 -0.577 0.173) 0.995 8.418 ( -0.283 -0.768 -0.758) 1.116 8.451 ( 0.739 0.857 0.035) 1.132 8.813 ( -3.393 0.558 0.779) 3.526 8.817 ( 2.595 0.296 1.237) 2.890 8.841 ( -3.482 1.077 -0.788) 3.729 8.854 ( 4.492 1.083 -1.297) 4.799 9.084 ( 0.997 -1.268 -0.182) 1.623 9.087 ( -0.373 -1.449 -0.106) 1.500 9.117 ( -0.132 -0.191 0.177) 0.292 9.121 ( -0.291 -0.306 0.081) 0.430 10.819 ( -0.018 -0.029 -0.117) 0.121 10.830 ( 0.135 -0.003 0.080) 0.157 10.832 ( -0.387 0.417 -0.182) 0.598 10.846 ( 0.330 0.601 0.164) 0.705 10.907 ( -0.105 -0.313 -0.021) 0.330 10.909 ( 0.038 -0.213 0.018) 0.217 10.938 ( 0.056 -0.855 -0.020) 0.857 10.940 ( -0.001 -0.782 0.033) 0.783 ======================= Grid point 61 (19/22) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( -16.042 4.701 10.209) 19.588 1.226 ( -13.414 12.032 16.120) 24.178 1.307 ( -9.501 0.638 -14.720) 17.532 1.622 ( -6.104 8.690 -17.302) 20.301 1.741 ( 10.154 -0.760 0.586) 10.200 1.837 ( 6.509 -2.377 -2.027) 7.220 1.911 ( -0.374 -4.756 7.010) 8.480 2.069 ( -0.188 -2.243 -4.936) 5.425 2.077 ( -0.234 -3.647 1.644) 4.007 2.148 ( 2.120 -1.245 -3.430) 4.220 2.197 ( -4.802 -1.266 2.503) 5.561 2.244 ( -3.710 -4.033 -1.413) 5.659 2.276 ( 3.527 -0.522 -0.273) 3.576 2.302 ( -2.604 2.512 3.522) 5.049 2.310 ( -0.665 2.341 1.740) 2.992 2.348 ( 1.740 -4.171 -0.706) 4.574 2.373 ( -4.121 8.539 7.081) 11.834 2.418 ( 8.348 3.965 2.291) 9.522 2.507 ( -1.210 -1.937 6.051) 6.468 2.528 ( 13.475 11.211 -5.545) 18.385 2.574 ( -0.337 -1.688 1.276) 2.143 2.604 ( -0.603 -2.306 1.699) 2.928 2.634 ( -0.162 2.224 1.615) 2.753 2.669 ( -4.513 2.526 8.394) 9.859 2.710 ( -0.880 3.240 2.404) 4.129 2.755 ( -13.797 4.434 -12.006) 18.819 2.779 ( -1.230 -1.240 1.584) 2.358 2.895 ( -6.238 -8.854 -1.208) 10.897 2.922 ( -11.854 3.885 -7.692) 14.655 2.957 ( 2.794 -1.119 0.611) 3.071 2.977 ( -6.014 -1.196 -1.783) 6.386 3.012 ( -4.768 -2.719 -0.345) 5.500 3.053 ( -1.440 0.176 3.120) 3.441 3.094 ( -8.092 -6.928 -1.591) 10.771 3.132 ( -1.263 -6.221 3.488) 7.243 3.199 ( 4.028 -0.987 -3.949) 5.727 3.204 ( 0.516 9.749 -1.291) 9.848 3.302 ( 8.136 -0.838 -7.912) 11.380 3.333 ( 15.293 3.633 5.003) 16.496 3.522 ( 13.734 1.352 -9.112) 16.538 3.589 ( -4.783 8.152 0.119) 9.453 3.627 ( -3.630 4.825 -2.135) 6.404 3.760 ( -0.122 0.145 5.691) 5.694 3.781 ( -4.038 1.517 2.493) 4.982 3.845 ( -5.604 0.583 0.510) 5.657 3.866 ( -5.512 -1.009 0.804) 5.661 3.889 ( 5.771 0.828 3.251) 6.675 3.933 ( 3.405 -0.415 -0.447) 3.459 4.012 ( 3.532 0.459 -0.292) 3.573 4.028 ( 3.152 2.065 0.314) 3.782 4.090 ( 0.104 5.273 3.235) 6.187 4.133 ( 2.427 0.909 -2.046) 3.302 4.159 ( 2.441 3.041 -0.482) 3.930 4.172 ( 3.438 2.992 0.334) 4.570 4.265 ( -4.100 -5.678 2.165) 7.330 4.342 ( 3.237 1.418 0.579) 3.581 4.355 ( 3.686 0.640 -0.626) 3.793 4.382 ( -0.238 -1.737 -0.660) 1.873 4.430 ( -1.477 -3.412 3.678) 5.229 4.455 ( -0.694 -1.129 3.115) 3.385 4.466 ( 5.239 0.296 1.628) 5.494 4.508 ( 0.541 -5.709 -1.205) 5.860 4.527 ( -3.498 -3.756 -1.325) 5.301 4.549 ( -2.295 -5.754 -1.615) 6.402 4.589 ( -1.562 -1.685 -1.860) 2.956 4.622 ( -3.987 -5.614 -2.052) 7.185 4.774 ( 5.010 -7.493 -0.535) 9.029 4.786 ( 5.892 -7.398 -0.144) 9.459 4.850 ( -4.005 4.169 0.122) 5.782 4.880 ( -2.986 4.129 -0.835) 5.164 5.147 ( 0.385 7.816 0.443) 7.838 5.163 ( 0.379 6.859 -0.829) 6.919 5.360 ( -0.346 -0.927 0.693) 1.208 5.405 ( 0.074 -1.051 0.356) 1.112 5.429 ( -0.783 -0.655 -0.878) 1.346 5.458 ( 0.118 -0.612 0.259) 0.675 5.680 ( -0.736 0.519 0.338) 0.962 5.714 ( -1.958 0.546 -1.504) 2.529 5.761 ( 0.916 1.487 1.351) 2.208 5.792 ( 0.055 -0.476 1.800) 1.863 5.871 ( 1.639 -3.804 0.349) 4.157 5.920 ( 1.746 -3.888 -1.442) 4.499 5.968 ( 0.005 -0.180 -0.272) 0.326 6.032 ( 0.472 -2.876 1.113) 3.119 6.084 ( 4.039 0.575 0.582) 4.121 6.109 ( 2.881 -0.604 0.704) 3.026 6.135 ( 0.884 1.007 -2.316) 2.676 6.164 ( 1.316 -0.469 -2.258) 2.655 6.201 ( -2.323 -0.429 -1.230) 2.663 6.228 ( 0.631 -0.113 -3.575) 3.632 6.305 ( -1.194 0.050 0.677) 1.373 6.336 ( 0.711 1.296 -2.090) 2.560 6.354 ( 1.333 -3.374 1.566) 3.951 6.362 ( 1.550 2.693 1.065) 3.284 6.411 ( 0.011 -0.544 0.143) 0.563 6.442 ( 1.595 -1.555 -1.629) 2.759 6.445 ( 0.615 -2.729 1.438) 3.145 6.481 ( 2.283 -1.609 -0.175) 2.798 6.514 ( 0.180 -0.973 -0.620) 1.168 6.536 ( -1.158 -3.655 0.850) 3.927 6.571 ( -0.047 -1.840 0.049) 1.841 6.592 ( 2.591 0.478 -1.431) 2.998 6.608 ( -0.871 1.888 2.306) 3.105 6.638 ( 0.886 0.213 1.195) 1.503 6.655 ( 1.223 -0.364 2.420) 2.736 6.664 ( 0.910 3.905 -1.330) 4.224 6.703 ( 1.918 0.321 1.550) 2.486 6.719 ( 0.775 0.318 -1.822) 2.006 6.772 ( 1.868 1.196 1.353) 2.598 6.776 ( 0.815 -0.375 -2.270) 2.441 6.819 ( 0.914 1.110 -2.908) 3.244 6.834 ( -1.222 -6.894 0.301) 7.008 6.851 ( -1.259 1.458 0.089) 1.928 6.870 ( -1.383 -3.088 -0.924) 3.507 6.910 ( -1.339 0.096 0.139) 1.349 6.931 ( -1.014 -0.967 -1.205) 1.848 6.984 ( -0.407 -0.661 -0.456) 0.901 7.028 ( -1.523 0.962 4.220) 4.589 7.049 ( -3.137 -0.248 2.706) 4.150 7.079 ( 0.134 3.934 -0.759) 4.008 7.122 ( -3.978 3.034 0.725) 5.055 7.166 ( -3.197 -1.136 -0.848) 3.497 7.180 ( -0.593 4.926 3.079) 5.840 7.205 ( -1.336 2.985 2.120) 3.897 7.284 ( -2.183 6.128 0.676) 6.540 7.295 ( -4.543 2.450 0.401) 5.177 7.338 ( -1.291 3.428 0.847) 3.760 7.376 ( -3.034 -0.929 1.993) 3.747 7.428 ( 2.279 1.174 -0.052) 2.565 7.437 ( 0.470 2.656 0.302) 2.714 7.519 ( -3.184 0.370 0.034) 3.206 7.547 ( -1.042 0.316 -4.319) 4.454 7.550 ( -0.130 2.166 -0.827) 2.322 7.606 ( 1.198 -1.739 -0.733) 2.236 7.617 ( 1.248 -0.594 1.893) 2.344 7.668 ( -1.293 -1.917 0.025) 2.312 7.712 ( -1.773 -1.104 -3.977) 4.492 7.721 ( -0.143 0.788 -0.871) 1.183 7.836 ( -0.357 -2.607 1.751) 3.160 7.881 ( -0.930 -2.589 0.550) 2.806 7.927 ( -0.077 -2.581 -1.215) 2.854 7.946 ( 0.575 -4.128 -1.748) 4.519 7.957 ( 0.738 1.595 0.314) 1.785 8.005 ( 3.304 -0.922 -0.277) 3.441 8.021 ( -0.510 0.421 1.696) 1.820 8.049 ( 0.787 -0.729 -0.090) 1.076 8.077 ( 2.394 2.391 0.677) 3.451 8.110 ( 0.628 -1.461 0.484) 1.662 8.136 ( 1.667 1.896 -0.444) 2.563 8.163 ( -0.848 -0.668 1.985) 2.259 8.193 ( 1.057 1.838 -0.178) 2.128 8.198 ( 1.960 -1.936 0.628) 2.826 8.213 ( 1.855 0.559 -0.121) 1.941 8.229 ( -0.806 -1.081 -0.352) 1.394 8.251 ( 1.602 -3.234 -0.478) 3.640 8.269 ( 2.413 -1.776 -0.793) 3.099 8.419 ( 0.490 -0.792 -0.107) 0.938 8.479 ( 2.081 0.044 -0.872) 2.256 8.718 ( -4.741 1.689 1.090) 5.150 8.750 ( -4.100 1.722 -0.954) 4.548 8.914 ( 4.396 -0.512 0.481) 4.451 8.941 ( 4.018 -0.202 -0.979) 4.140 9.068 ( -1.116 -0.570 0.117) 1.258 9.077 ( -1.466 -1.533 -0.012) 2.121 9.121 ( 0.539 -0.267 0.454) 0.753 9.131 ( 0.716 -0.147 -0.390) 0.828 10.816 ( -0.216 -0.074 -0.073) 0.240 10.821 ( -0.424 -0.069 0.013) 0.430 10.834 ( 0.047 0.680 -0.090) 0.688 10.855 ( 0.386 0.326 0.056) 0.509 10.896 ( -0.743 -0.188 -0.075) 0.770 10.903 ( -0.487 -0.245 0.059) 0.548 10.947 ( 0.694 -0.682 0.007) 0.973 10.949 ( 0.662 -0.583 -0.024) 0.883 ======================= Grid point 65 (20/22) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 14.160 9.102 4.293) 17.372 1.405 ( 6.822 2.329 -10.072) 12.386 1.529 ( 17.899 4.270 13.602) 22.883 1.669 ( -4.709 -2.606 -2.759) 6.048 1.784 ( -4.728 4.957 -0.989) 6.922 1.822 ( 11.869 0.363 -8.114) 14.382 1.939 ( 7.583 -0.772 0.107) 7.623 2.006 ( -6.398 4.095 -0.297) 7.602 2.070 ( -4.329 0.804 -2.716) 5.173 2.100 ( -2.281 1.478 1.494) 3.102 2.123 ( -4.210 4.501 -1.725) 6.400 2.169 ( 0.973 -2.159 -3.186) 3.970 2.222 ( -1.068 -6.505 -2.378) 7.008 2.248 ( -2.686 0.266 -2.548) 3.712 2.278 ( 3.057 -3.380 -3.807) 5.938 2.333 ( -3.326 -7.934 1.722) 8.773 2.443 ( -5.502 -2.427 3.091) 6.762 2.480 ( -6.616 -2.187 0.649) 6.999 2.539 ( -2.609 -0.763 1.028) 2.906 2.555 ( -0.016 1.385 2.292) 2.678 2.590 ( -4.906 -2.515 1.830) 5.809 2.609 ( -2.461 -0.390 1.620) 2.972 2.630 ( -5.216 -0.161 0.990) 5.312 2.647 ( -4.045 0.470 0.765) 4.143 2.694 ( 2.131 15.226 4.064) 15.902 2.709 ( 2.087 -11.621 -1.268) 11.875 2.744 ( 0.224 4.752 4.762) 6.731 2.766 ( -1.946 4.846 6.998) 8.732 2.825 ( 0.202 1.958 7.905) 8.147 2.957 ( 2.194 4.816 8.814) 10.281 3.000 ( -0.262 -4.342 -0.389) 4.367 3.030 ( 8.299 11.638 -10.188) 17.553 3.063 ( -3.507 -6.838 0.973) 7.746 3.112 ( 4.341 6.130 -4.791) 8.910 3.158 ( 2.394 0.629 -0.336) 2.498 3.205 ( 9.076 12.330 -8.165) 17.351 3.365 ( 2.249 -4.422 0.404) 4.977 3.447 ( 5.718 -1.531 -12.543) 13.869 3.501 ( 14.012 -9.554 4.051) 17.436 3.645 ( 11.754 -9.335 -6.992) 16.559 3.694 ( 3.225 3.812 1.344) 5.171 3.732 ( 5.561 1.134 -0.879) 5.744 3.796 ( -6.612 6.429 1.659) 9.370 3.810 ( -1.080 5.385 1.321) 5.648 3.829 ( 3.663 1.021 3.670) 5.285 3.866 ( 1.911 3.787 2.246) 4.799 3.897 ( -5.116 3.782 0.512) 6.383 3.932 ( 0.312 1.881 1.696) 2.552 3.957 ( 0.118 1.497 0.092) 1.504 4.024 ( 1.217 -0.360 -4.621) 4.792 4.118 ( -1.656 -0.402 1.564) 2.313 4.130 ( -1.476 2.189 0.617) 2.711 4.176 ( -6.075 2.874 -2.109) 7.044 4.186 ( 0.915 2.173 0.228) 2.369 4.214 ( 0.037 -1.091 -0.035) 1.092 4.268 ( -7.797 1.309 4.093) 8.902 4.313 ( -0.182 -4.561 1.836) 4.920 4.344 ( -4.722 -6.141 0.394) 7.757 4.380 ( 0.861 -2.032 0.754) 2.332 4.417 ( -4.429 -0.612 -2.042) 4.915 4.427 ( -1.436 -0.534 1.280) 1.996 4.447 ( -2.903 -3.701 -1.538) 4.948 4.487 ( -1.104 -2.428 -0.632) 2.741 4.489 ( 0.779 -1.474 0.874) 1.883 4.515 ( -2.466 -0.941 1.842) 3.219 4.584 ( -1.050 -4.232 -2.300) 4.930 4.651 ( -5.463 -5.642 0.179) 7.856 4.680 ( -4.005 -7.434 -1.796) 8.633 4.933 ( 3.593 3.844 0.652) 5.302 4.952 ( 3.020 2.107 -0.320) 3.696 5.253 ( 3.005 4.211 -0.204) 5.177 5.260 ( 3.483 4.559 -0.224) 5.741 5.356 ( 0.186 -1.652 1.088) 1.986 5.389 ( -0.140 -1.269 1.042) 1.648 5.418 ( -0.538 0.178 -1.429) 1.538 5.443 ( -0.658 -0.305 -0.199) 0.752 5.698 ( 1.264 0.661 1.233) 1.885 5.733 ( 1.330 1.823 -1.167) 2.541 5.763 ( -0.616 0.247 1.922) 2.034 5.794 ( 0.023 -0.763 0.158) 0.779 5.821 ( -1.158 -2.778 0.496) 3.051 5.849 ( -3.567 -2.110 0.336) 4.158 5.984 ( -0.112 0.859 0.638) 1.075 6.021 ( 2.370 -0.546 0.981) 2.622 6.056 ( -2.169 0.656 0.953) 2.459 6.105 ( -0.165 -1.445 -3.922) 4.183 6.136 ( -0.556 -2.960 -2.215) 3.738 6.162 ( 0.817 -1.627 -3.629) 4.060 6.211 ( -0.588 -1.958 -0.541) 2.115 6.229 ( -0.059 0.015 -4.015) 4.015 6.253 ( -5.042 0.201 -0.978) 5.140 6.306 ( -2.555 -0.552 -1.423) 2.976 6.339 ( -0.548 -1.895 1.002) 2.213 6.368 ( -0.852 -1.551 1.457) 2.292 6.378 ( -1.340 -0.630 0.424) 1.541 6.414 ( -0.093 -5.278 -2.000) 5.645 6.432 ( 0.322 -0.159 0.771) 0.850 6.454 ( 0.316 -0.438 0.136) 0.557 6.497 ( 0.720 1.776 -0.822) 2.085 6.513 ( -2.511 -1.968 3.271) 4.569 6.560 ( 1.415 2.563 -0.102) 2.930 6.584 ( -1.677 -0.191 -0.523) 1.767 6.617 ( -2.766 1.106 1.852) 3.507 6.629 ( -0.842 -0.150 0.151) 0.869 6.633 ( -0.360 -0.302 0.245) 0.530 6.682 ( -2.211 -0.551 0.621) 2.362 6.713 ( -0.711 -2.156 0.849) 2.423 6.730 ( -0.100 -1.041 -0.161) 1.058 6.731 ( 2.351 0.034 0.659) 2.442 6.762 ( -1.613 3.423 2.233) 4.394 6.810 ( 2.334 -0.733 -0.575) 2.514 6.831 ( 0.882 0.972 3.341) 3.590 6.859 ( 0.611 -0.384 -0.375) 0.813 6.885 ( 2.240 1.339 -2.727) 3.775 6.939 ( 1.136 0.568 -0.205) 1.287 6.948 ( 2.050 0.764 -0.855) 2.348 6.996 ( 0.063 -1.086 -1.198) 1.618 7.047 ( 1.767 2.708 0.318) 3.249 7.070 ( 1.613 2.283 3.996) 4.877 7.132 ( -1.181 3.450 -0.419) 3.671 7.146 ( 2.373 1.065 -1.374) 2.942 7.183 ( 1.484 1.196 4.110) 4.531 7.214 ( 3.664 1.882 1.329) 4.328 7.261 ( 0.784 -1.400 4.328) 4.616 7.302 ( 0.060 3.056 3.092) 4.347 7.326 ( -0.581 1.606 8.574) 8.743 7.364 ( 0.658 1.517 -3.180) 3.585 7.424 ( -0.138 3.144 -5.959) 6.739 7.441 ( -1.182 -2.415 -0.123) 2.692 7.474 ( -0.522 -2.677 -1.862) 3.302 7.515 ( 1.938 -2.621 -6.517) 7.287 7.552 ( -2.175 -0.267 -0.789) 2.329 7.571 ( -1.130 -1.713 -2.259) 3.052 7.605 ( 1.752 -4.570 0.663) 4.939 7.633 ( 2.580 -0.880 -3.542) 4.469 7.667 ( -0.027 0.685 -1.051) 1.255 7.699 ( 4.014 1.725 0.705) 4.425 7.760 ( 1.757 1.124 1.457) 2.544 7.785 ( -2.283 1.865 1.558) 3.335 7.824 ( -2.889 1.949 -0.756) 3.566 7.875 ( -1.150 -2.483 -0.628) 2.807 7.894 ( -0.594 0.878 -1.317) 1.691 7.964 ( -0.847 -1.062 0.173) 1.369 7.982 ( -2.170 -0.239 0.763) 2.313 8.007 ( 0.125 0.498 2.127) 2.188 8.050 ( 0.165 0.903 0.339) 0.978 8.074 ( -1.218 -0.508 1.761) 2.201 8.103 ( -1.483 -1.703 -0.580) 2.332 8.133 ( -1.879 -1.017 0.563) 2.209 8.136 ( -1.517 -2.869 0.638) 3.307 8.160 ( -2.495 -0.056 -1.203) 2.771 8.190 ( 0.207 -1.371 0.686) 1.547 8.214 ( -0.179 -0.316 -0.685) 0.776 8.236 ( 1.393 1.252 0.216) 1.886 8.239 ( 1.371 0.952 -0.511) 1.745 8.263 ( 0.294 -0.282 0.131) 0.428 8.408 ( -0.366 -0.629 -1.038) 1.267 8.466 ( -0.930 -0.292 0.000) 0.975 8.765 ( 3.195 3.090 0.971) 4.549 8.799 ( 3.363 2.803 -0.442) 4.401 8.891 ( -2.131 -2.162 0.179) 3.041 8.918 ( -2.197 -1.334 -0.756) 2.679 9.053 ( -0.619 0.039 0.087) 0.626 9.057 ( -0.389 -0.564 -0.069) 0.689 9.115 ( -0.347 -0.579 0.394) 0.782 9.124 ( -0.624 -0.689 -0.301) 0.977 10.818 ( 0.191 0.190 -0.099) 0.287 10.824 ( 0.342 0.210 0.078) 0.409 10.845 ( 0.344 0.341 -0.136) 0.504 10.859 ( 0.172 0.438 0.096) 0.481 10.895 ( 0.206 0.041 -0.065) 0.220 10.900 ( 0.066 0.082 0.069) 0.126 10.930 ( -1.004 -0.950 -0.025) 1.383 10.933 ( -1.022 -1.013 0.047) 1.439 ======================= Grid point 66 (21/22) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -3.770 6.614 0.137) 7.615 1.464 ( -0.448 5.695 -3.193) 6.544 1.577 ( 2.328 3.848 -2.229) 5.020 1.667 ( -6.822 9.928 6.606) 13.738 1.825 ( -3.367 9.977 0.597) 10.547 1.891 ( 3.631 -0.985 1.803) 4.171 1.987 ( -3.385 7.544 -7.205) 10.967 2.005 ( 1.709 0.142 2.356) 2.914 2.063 ( 9.385 -3.129 -1.512) 10.008 2.076 ( -3.641 -3.346 -5.459) 7.365 2.133 ( 8.037 0.136 -0.902) 8.089 2.177 ( -0.774 1.690 -1.285) 2.260 2.225 ( 3.248 1.879 -4.795) 6.088 2.230 ( -7.499 -6.822 2.600) 10.466 2.268 ( -2.532 0.576 -2.866) 3.867 2.316 ( -3.741 1.256 -0.595) 3.991 2.340 ( -2.786 -1.558 -1.778) 3.654 2.366 ( 0.526 -2.602 -4.526) 5.247 2.447 ( 8.651 -2.013 5.457) 10.425 2.506 ( -0.945 -6.773 3.178) 7.541 2.558 ( -0.849 -2.870 0.409) 3.020 2.589 ( 0.579 -7.661 0.632) 7.709 2.604 ( 1.339 -1.601 0.174) 2.095 2.608 ( -1.599 -5.952 -1.531) 6.350 2.685 ( 5.448 -4.914 2.055) 7.619 2.723 ( -1.191 -13.412 -2.349) 13.668 2.753 ( 2.481 -10.870 2.645) 11.459 2.844 ( 1.625 -4.242 4.232) 6.209 2.931 ( -2.835 -4.565 5.061) 7.382 2.960 ( -2.937 -0.870 5.765) 6.528 3.024 ( 3.359 4.315 13.200) 14.288 3.052 ( 2.034 2.879 8.148) 8.877 3.101 ( 9.787 15.100 8.841) 20.049 3.176 ( 1.070 4.962 -7.610) 9.147 3.237 ( -13.424 13.625 1.946) 19.226 3.348 ( -1.368 3.187 -2.674) 4.380 3.365 ( 6.870 11.813 -10.989) 17.535 3.440 ( -7.280 4.718 -14.129) 16.579 3.468 ( -0.133 15.965 -3.464) 16.337 3.611 ( -19.020 10.234 -10.052) 23.823 3.732 ( 1.970 2.505 1.587) 3.560 3.748 ( -1.770 2.077 -0.440) 2.764 3.803 ( 8.240 -0.924 2.787) 8.748 3.831 ( 0.433 0.623 -0.372) 0.845 3.856 ( 3.049 -1.618 -0.511) 3.489 3.900 ( -0.526 4.967 3.054) 5.854 3.914 ( 4.544 -4.708 -1.199) 6.652 3.957 ( 5.201 6.634 -0.219) 8.432 3.991 ( -8.662 4.014 3.978) 10.342 4.041 ( -3.169 3.036 -1.414) 4.611 4.090 ( 1.032 2.564 0.430) 2.797 4.118 ( 8.276 -2.008 1.145) 8.593 4.156 ( -3.831 -3.251 1.424) 5.222 4.169 ( 4.505 -2.475 0.320) 5.150 4.211 ( -1.865 -5.890 0.052) 6.179 4.227 ( 0.825 2.505 0.535) 2.691 4.273 ( 8.260 -3.395 0.215) 8.933 4.310 ( -5.384 -5.747 -1.345) 7.989 4.337 ( -1.543 -5.220 1.274) 5.591 4.380 ( -0.895 -5.293 -1.462) 5.564 4.409 ( -0.714 -4.775 1.906) 5.191 4.442 ( 0.818 -1.026 -0.232) 1.332 4.468 ( -0.708 -2.908 0.914) 3.129 4.509 ( 1.362 -1.892 1.466) 2.754 4.532 ( -0.189 -6.167 1.413) 6.330 4.560 ( 1.603 -1.491 -2.053) 3.001 4.574 ( -1.898 -3.258 0.055) 3.771 4.619 ( -2.128 -6.797 -2.829) 7.664 4.969 ( 0.290 3.091 0.610) 3.164 4.977 ( -0.527 2.316 -0.085) 2.377 5.283 ( 0.741 5.600 -0.006) 5.649 5.291 ( 0.169 6.869 0.189) 6.874 5.354 ( -0.497 -1.014 0.274) 1.162 5.384 ( -0.837 -1.350 1.734) 2.351 5.420 ( 0.698 -0.926 -0.876) 1.453 5.436 ( -0.170 -1.189 -1.160) 1.670 5.712 ( -0.410 1.289 2.215) 2.595 5.751 ( 1.050 0.554 0.657) 1.357 5.773 ( -0.891 0.539 -0.649) 1.227 5.776 ( 0.775 0.281 -1.420) 1.642 5.796 ( -1.248 -2.166 2.778) 3.737 5.824 ( 0.680 -3.884 0.227) 3.949 5.988 ( 0.824 2.976 0.589) 3.144 6.047 ( 0.973 1.932 -0.169) 2.170 6.054 ( -2.512 -0.694 -0.060) 2.607 6.074 ( -0.177 0.709 1.962) 2.094 6.102 ( -0.248 -2.057 -6.001) 6.349 6.175 ( -1.793 0.234 -3.907) 4.306 6.199 ( 0.350 -4.654 -0.815) 4.738 6.220 ( 1.732 -3.330 -2.535) 4.529 6.230 ( 0.182 0.133 -5.243) 5.248 6.287 ( 1.170 -1.312 0.167) 1.766 6.313 ( -0.072 0.971 1.271) 1.601 6.347 ( 0.644 0.365 -1.576) 1.741 6.378 ( -1.854 -3.355 1.110) 3.990 6.397 ( -1.304 -3.344 -0.235) 3.598 6.436 ( -0.283 -0.879 0.129) 0.932 6.470 ( -0.683 -1.811 2.005) 2.787 6.495 ( -0.852 0.581 1.310) 1.667 6.512 ( 1.220 1.060 1.998) 2.570 6.560 ( 3.091 -2.388 -1.313) 4.121 6.580 ( 0.236 2.022 -0.070) 2.037 6.605 ( 1.999 0.361 0.356) 2.062 6.620 ( -0.469 0.267 0.550) 0.770 6.630 ( -0.666 0.454 -0.670) 1.048 6.664 ( -0.341 -3.107 -0.669) 3.197 6.694 ( -1.063 -4.929 0.878) 5.118 6.712 ( -0.245 1.306 0.968) 1.644 6.763 ( 0.345 -0.228 2.341) 2.378 6.782 ( 1.142 3.906 1.435) 4.315 6.822 ( -0.825 2.875 1.298) 3.261 6.843 ( -0.470 0.209 3.190) 3.231 6.851 ( -0.252 0.412 1.934) 1.993 6.920 ( 1.361 0.679 -0.440) 1.583 6.943 ( -3.117 1.450 -1.701) 3.835 6.960 ( 0.595 1.801 -2.167) 2.880 6.982 ( 0.071 -0.282 -0.766) 0.819 7.083 ( 1.059 3.206 0.063) 3.377 7.084 ( -0.601 -0.150 4.113) 4.160 7.126 ( 0.902 3.230 1.727) 3.772 7.166 ( 0.025 1.075 1.676) 1.991 7.220 ( 1.129 -2.160 2.651) 3.601 7.232 ( -1.932 2.083 0.540) 2.892 7.242 ( -1.054 -0.200 3.815) 3.963 7.334 ( 0.699 -1.485 2.982) 3.404 7.355 ( 4.420 1.121 2.023) 4.989 7.364 ( -0.205 -1.076 -0.198) 1.113 7.402 ( 0.949 2.649 -0.578) 2.873 7.418 ( -4.079 -3.334 -2.263) 5.734 7.454 ( 1.843 -1.339 -3.753) 4.391 7.512 ( -2.085 1.362 -7.854) 8.240 7.535 ( -0.443 -0.696 0.537) 0.985 7.566 ( 0.836 -1.872 -5.759) 6.113 7.584 ( -2.413 0.647 -3.575) 4.361 7.614 ( 0.227 -0.925 -2.804) 2.961 7.685 ( -1.222 -1.047 3.892) 4.212 7.746 ( -2.375 1.042 -2.421) 3.548 7.768 ( 0.545 2.469 3.009) 3.930 7.804 ( 0.823 0.330 -1.350) 1.615 7.819 ( 3.810 0.258 0.203) 3.824 7.866 ( -1.440 -1.990 1.233) 2.748 7.905 ( 0.639 -0.338 -0.703) 1.008 7.954 ( -0.026 0.927 1.096) 1.436 7.961 ( 0.371 0.235 0.283) 0.523 8.012 ( 0.788 1.756 0.288) 1.947 8.053 ( 0.061 -0.647 1.821) 1.934 8.063 ( 0.141 -0.266 1.970) 1.993 8.089 ( 0.127 -2.041 0.111) 2.048 8.110 ( -0.171 -2.718 1.646) 3.182 8.115 ( -0.196 -3.609 1.014) 3.754 8.143 ( 1.123 -0.189 -1.105) 1.586 8.171 ( -1.191 -2.213 -1.611) 2.985 8.226 ( 0.377 1.118 0.842) 1.449 8.250 ( -0.023 1.487 0.297) 1.516 8.257 ( -0.694 1.968 -0.783) 2.229 8.260 ( 0.218 1.372 -1.027) 1.727 8.403 ( -0.104 -0.637 -1.244) 1.401 8.459 ( 0.205 0.030 0.421) 0.469 8.827 ( 2.347 0.825 1.134) 2.734 8.829 ( -2.711 0.771 0.946) 2.973 8.866 ( -2.144 1.454 -1.081) 2.807 8.873 ( 2.550 0.933 -0.958) 2.880 9.052 ( -0.028 -1.933 -0.071) 1.934 9.055 ( 0.208 -1.584 -0.004) 1.598 9.112 ( -0.340 -0.315 0.089) 0.472 9.113 ( 0.218 -0.422 -0.007) 0.474 10.820 ( -0.004 0.110 -0.105) 0.152 10.828 ( -0.052 0.007 0.112) 0.124 10.848 ( 0.023 1.019 -0.231) 1.045 10.862 ( 0.084 1.086 0.173) 1.103 10.900 ( -0.067 -0.314 -0.027) 0.323 10.904 ( -0.041 -0.293 0.024) 0.297 10.917 ( 0.049 -1.248 -0.015) 1.249 10.919 ( 0.021 -1.394 0.052) 1.395 ======================= Grid point 76 (22/22) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.000 0.000 -3.112) 3.112 1.542 ( 0.000 0.000 -1.670) 1.670 1.638 ( 0.000 0.000 -3.741) 3.741 1.857 ( 0.000 -0.000 4.350) 4.350 1.857 ( 0.000 0.000 4.350) 4.350 1.886 ( -0.000 0.000 5.823) 5.823 2.004 ( 0.000 0.000 -4.352) 4.352 2.004 ( 0.000 0.000 -4.352) 4.352 2.047 ( 0.000 -0.000 0.314) 0.314 2.149 ( 0.000 0.000 -1.449) 1.449 2.149 ( 0.000 0.000 -1.449) 1.449 2.185 ( -0.000 -0.000 6.320) 6.320 2.219 ( 0.000 0.000 -6.345) 6.345 2.233 ( -0.000 -0.000 -4.268) 4.268 2.233 ( 0.000 -0.000 -4.268) 4.268 2.315 ( 0.000 0.000 0.405) 0.405 2.315 ( 0.000 0.000 0.405) 0.405 2.358 ( 0.000 -0.000 -0.374) 0.374 2.424 ( 0.000 0.000 -3.597) 3.597 2.430 ( -0.000 -0.000 -0.976) 0.976 2.430 ( -0.000 0.000 -0.976) 0.976 2.453 ( 0.000 0.000 1.219) 1.219 2.539 ( 0.000 0.000 -1.303) 1.303 2.608 ( 0.000 0.000 0.884) 0.884 2.608 ( 0.000 0.000 0.884) 0.884 2.633 ( 0.000 0.000 -1.227) 1.227 2.633 ( 0.000 0.000 -1.227) 1.227 2.732 ( 0.000 0.000 1.357) 1.357 2.893 ( 0.000 0.000 8.033) 8.033 2.974 ( 0.000 0.000 6.759) 6.759 3.066 ( 0.000 0.000 17.576) 17.576 3.066 ( 0.000 0.000 17.576) 17.576 3.209 ( 0.000 0.000 -10.426) 10.426 3.377 ( 0.000 0.000 -3.662) 3.662 3.452 ( 0.000 0.000 -13.222) 13.222 3.452 ( 0.000 0.000 -13.222) 13.222 3.475 ( -0.000 0.000 0.832) 0.832 3.479 ( 0.000 0.000 2.297) 2.297 3.627 ( -0.000 -0.000 7.105) 7.105 3.627 ( 0.000 0.000 7.105) 7.105 3.750 ( 0.000 0.000 2.732) 2.732 3.752 ( 0.000 0.000 2.408) 2.408 3.833 ( 0.000 0.000 -0.540) 0.540 3.852 ( 0.000 0.000 -11.295) 11.295 3.852 ( 0.000 0.000 -11.295) 11.295 3.865 ( 0.000 -0.000 -0.510) 0.510 3.941 ( 0.000 -0.000 -6.675) 6.675 4.003 ( 0.000 0.000 -2.065) 2.065 4.053 ( 0.000 0.000 4.174) 4.174 4.053 ( 0.000 0.000 4.174) 4.174 4.074 ( 0.000 -0.000 1.015) 1.015 4.075 ( -0.000 -0.000 3.564) 3.564 4.165 ( -0.000 -0.000 -0.299) 0.299 4.165 ( -0.000 0.000 -0.299) 0.299 4.169 ( 0.000 0.000 -2.931) 2.931 4.180 ( -0.000 -0.000 3.353) 3.353 4.201 ( 0.000 0.000 1.917) 1.917 4.223 ( 0.000 0.000 0.252) 0.252 4.277 ( 0.000 -0.000 -2.727) 2.727 4.315 ( 0.000 0.000 -2.815) 2.815 4.374 ( 0.000 0.000 1.134) 1.134 4.448 ( 0.000 0.000 3.272) 3.272 4.451 ( -0.000 -0.000 4.111) 4.111 4.451 ( -0.000 0.000 4.111) 4.111 4.505 ( 0.000 -0.000 -2.202) 2.202 4.545 ( 0.000 0.000 -2.462) 2.462 4.545 ( 0.000 0.000 -2.462) 2.462 4.564 ( 0.000 0.000 0.301) 0.301 4.998 ( 0.000 0.000 0.213) 0.213 5.001 ( 0.000 0.000 0.276) 0.276 5.334 ( 0.000 0.000 1.800) 1.800 5.334 ( 0.000 0.000 1.800) 1.800 5.374 ( 0.000 0.000 -0.195) 0.195 5.384 ( 0.000 0.000 0.011) 0.011 5.409 ( 0.000 0.000 -1.522) 1.522 5.409 ( 0.000 0.000 -1.522) 1.522 5.743 ( 0.000 -0.000 3.359) 3.359 5.756 ( 0.000 0.000 0.543) 0.543 5.756 ( 0.000 0.000 0.543) 0.543 5.782 ( -0.000 0.000 3.278) 3.278 5.782 ( -0.000 -0.000 -1.170) 1.170 5.782 ( 0.000 -0.000 -1.170) 1.170 6.045 ( 0.000 0.000 1.459) 1.459 6.046 ( 0.000 0.000 0.270) 0.270 6.071 ( 0.000 0.000 -9.980) 9.980 6.084 ( -0.000 0.000 2.776) 2.776 6.084 ( 0.000 0.000 2.776) 2.776 6.106 ( 0.000 -0.000 -3.694) 3.694 6.185 ( 0.000 0.000 -3.806) 3.806 6.185 ( 0.000 0.000 -3.806) 3.806 6.228 ( 0.000 0.000 -6.410) 6.410 6.273 ( 0.000 0.000 2.265) 2.265 6.338 ( 0.000 0.000 0.595) 0.595 6.338 ( 0.000 0.000 0.595) 0.595 6.367 ( 0.000 0.000 -1.358) 1.358 6.367 ( 0.000 0.000 -1.358) 1.358 6.423 ( 0.000 0.000 0.023) 0.023 6.444 ( 0.000 0.000 3.395) 3.395 6.517 ( 0.000 0.000 -0.991) 0.991 6.526 ( -0.000 0.000 2.397) 2.397 6.526 ( 0.000 0.000 2.397) 2.397 6.560 ( 0.000 -0.000 -0.129) 0.129 6.617 ( 0.000 0.000 0.347) 0.347 6.617 ( 0.000 0.000 0.347) 0.347 6.635 ( 0.000 -0.000 -0.492) 0.492 6.635 ( 0.000 0.000 -0.492) 0.492 6.648 ( -0.000 0.000 -3.630) 3.630 6.746 ( 0.000 0.000 1.235) 1.235 6.746 ( 0.000 0.000 1.235) 1.235 6.816 ( 0.000 0.000 9.217) 9.217 6.854 ( -0.000 0.000 1.159) 1.159 6.854 ( 0.000 0.000 1.159) 1.159 6.862 ( 0.000 0.000 7.282) 7.282 6.940 ( -0.000 0.000 0.512) 0.512 6.956 ( 0.000 -0.000 -2.803) 2.803 6.956 ( 0.000 0.000 -2.803) 2.803 6.986 ( 0.000 0.000 -0.370) 0.370 7.072 ( 0.000 0.000 6.592) 6.592 7.146 ( -0.000 0.000 -0.804) 0.804 7.157 ( 0.000 -0.000 2.235) 2.235 7.157 ( 0.000 0.000 2.235) 2.235 7.194 ( 0.000 -0.000 -0.902) 0.902 7.260 ( 0.000 0.000 1.942) 1.942 7.260 ( 0.000 0.000 1.942) 1.942 7.287 ( 0.000 -0.000 -5.727) 5.727 7.348 ( 0.000 0.000 -1.353) 1.353 7.368 ( 0.000 0.000 1.948) 1.948 7.368 ( 0.000 0.000 1.948) 1.948 7.426 ( -0.000 0.000 -2.005) 2.005 7.434 ( 0.000 0.000 -4.632) 4.632 7.524 ( 0.000 0.000 2.427) 2.427 7.543 ( 0.000 0.000 -7.754) 7.754 7.543 ( 0.000 0.000 -7.754) 7.754 7.574 ( 0.000 0.000 1.354) 1.354 7.617 ( 0.000 0.000 -5.970) 5.970 7.669 ( 0.000 0.000 4.720) 4.720 7.759 ( 0.000 0.000 -4.727) 4.727 7.800 ( 0.000 0.000 3.616) 3.616 7.817 ( 0.000 0.000 -1.600) 1.600 7.838 ( 0.000 0.000 1.430) 1.430 7.838 ( 0.000 0.000 1.430) 1.430 7.909 ( 0.000 0.000 0.770) 0.770 7.966 ( 0.000 0.000 -0.611) 0.611 7.986 ( 0.000 0.000 1.746) 1.746 8.044 ( 0.000 0.000 1.747) 1.747 8.044 ( 0.000 0.000 1.747) 1.747 8.053 ( 0.000 0.000 1.712) 1.712 8.060 ( 0.000 -0.000 2.161) 2.161 8.065 ( -0.000 0.000 0.187) 0.187 8.065 ( 0.000 0.000 0.187) 0.187 8.142 ( 0.000 0.000 -1.028) 1.028 8.142 ( 0.000 0.000 -1.028) 1.028 8.239 ( 0.000 0.000 0.287) 0.287 8.269 ( 0.000 0.000 0.344) 0.344 8.271 ( 0.000 0.000 -1.822) 1.822 8.280 ( 0.000 0.000 -0.755) 0.755 8.398 ( 0.000 0.000 -1.227) 1.227 8.458 ( 0.000 0.000 0.528) 0.528 8.837 ( 0.000 0.000 1.008) 1.008 8.837 ( 0.000 0.000 1.008) 1.008 8.883 ( 0.000 0.000 -0.993) 0.993 8.883 ( 0.000 0.000 -0.993) 0.993 9.030 ( 0.000 0.000 -0.090) 0.090 9.037 ( 0.000 0.000 0.148) 0.148 9.108 ( 0.000 0.000 0.004) 0.004 9.109 ( 0.000 0.000 0.022) 0.022 10.822 ( 0.000 0.000 -0.098) 0.098 10.829 ( 0.000 0.000 0.105) 0.105 10.862 ( 0.000 0.000 -0.280) 0.280 10.880 ( 0.000 0.000 0.266) 0.266 10.897 ( 0.000 -0.000 -0.023) 0.023 10.897 ( 0.000 0.000 -0.023) 0.023 10.901 ( 0.000 0.000 0.022) 0.022 10.901 ( 0.000 0.000 0.022) 0.022 =================== 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 3/18792 10.0 1557.352 1557.352 1578.299 0.000 0.000 0.000 3/18792 20.0 229.508 229.508 265.768 -0.000 0.000 0.000 3/18792 30.0 82.740 82.740 92.798 -0.000 0.000 0.000 3/18792 40.0 42.744 42.744 45.773 -0.000 0.000 0.000 3/18792 50.0 26.549 26.549 27.385 -0.000 0.000 0.000 3/18792 60.0 18.431 18.431 18.483 -0.000 0.000 0.000 3/18792 70.0 13.800 13.800 13.546 -0.000 0.000 0.000 3/18792 80.0 10.908 10.908 10.532 -0.000 0.000 0.000 3/18792 90.0 8.974 8.974 8.553 -0.000 0.000 0.000 3/18792 100.0 7.607 7.607 7.176 -0.000 0.000 0.000 3/18792 110.0 6.599 6.599 6.173 -0.000 0.000 0.000 3/18792 120.0 5.827 5.827 5.415 -0.000 0.000 0.000 3/18792 130.0 5.220 5.220 4.823 -0.000 0.000 0.000 3/18792 140.0 4.730 4.730 4.350 -0.000 0.000 0.000 3/18792 150.0 4.327 4.327 3.964 -0.000 0.000 0.000 3/18792 160.0 3.989 3.989 3.642 -0.000 0.000 0.000 3/18792 170.0 3.702 3.702 3.371 -0.000 0.000 0.000 3/18792 180.0 3.455 3.455 3.138 -0.000 0.000 0.000 3/18792 190.0 3.240 3.240 2.937 -0.000 0.000 0.000 3/18792 200.0 3.051 3.051 2.761 -0.000 0.000 0.000 3/18792 210.0 2.884 2.884 2.605 -0.000 0.000 0.000 3/18792 220.0 2.735 2.735 2.467 -0.000 0.000 0.000 3/18792 230.0 2.601 2.601 2.343 -0.000 0.000 0.000 3/18792 240.0 2.480 2.480 2.232 -0.000 0.000 0.000 3/18792 250.0 2.370 2.370 2.131 -0.000 0.000 0.000 3/18792 260.0 2.270 2.270 2.039 -0.000 0.000 0.000 3/18792 270.0 2.178 2.178 1.955 -0.000 0.000 0.000 3/18792 280.0 2.093 2.093 1.877 -0.000 0.000 0.000 3/18792 290.0 2.015 2.015 1.806 -0.000 0.000 0.000 3/18792 300.0 1.943 1.943 1.741 -0.000 0.000 0.000 3/18792 310.0 1.876 1.876 1.680 -0.000 0.000 0.000 3/18792 320.0 1.813 1.813 1.623 -0.000 0.000 0.000 3/18792 330.0 1.755 1.755 1.570 -0.000 0.000 0.000 3/18792 340.0 1.700 1.700 1.520 -0.000 0.000 0.000 3/18792 350.0 1.649 1.649 1.474 -0.000 0.000 0.000 3/18792 360.0 1.601 1.601 1.430 -0.000 0.000 0.000 3/18792 370.0 1.556 1.556 1.389 -0.000 0.000 0.000 3/18792 380.0 1.513 1.513 1.351 -0.000 0.000 0.000 3/18792 390.0 1.472 1.472 1.314 -0.000 0.000 0.000 3/18792 400.0 1.434 1.434 1.279 -0.000 0.000 0.000 3/18792 410.0 1.397 1.397 1.247 -0.000 0.000 0.000 3/18792 420.0 1.363 1.363 1.216 -0.000 0.000 0.000 3/18792 430.0 1.330 1.330 1.186 -0.000 0.000 0.000 3/18792 440.0 1.299 1.299 1.158 -0.000 0.000 0.000 3/18792 450.0 1.269 1.269 1.131 -0.000 0.000 0.000 3/18792 460.0 1.240 1.240 1.106 -0.000 0.000 0.000 3/18792 470.0 1.213 1.213 1.081 -0.000 0.000 0.000 3/18792 480.0 1.187 1.187 1.058 -0.000 0.000 0.000 3/18792 490.0 1.162 1.162 1.035 -0.000 0.000 0.000 3/18792 500.0 1.138 1.138 1.014 -0.000 0.000 0.000 3/18792 510.0 1.116 1.116 0.994 -0.000 0.000 0.000 3/18792 520.0 1.094 1.094 0.974 -0.000 0.000 0.000 3/18792 530.0 1.072 1.072 0.955 -0.000 0.000 0.000 3/18792 540.0 1.052 1.052 0.937 -0.000 0.000 0.000 3/18792 550.0 1.033 1.033 0.919 -0.000 0.000 0.000 3/18792 560.0 1.014 1.014 0.902 -0.000 0.000 0.000 3/18792 570.0 0.996 0.996 0.886 -0.000 0.000 0.000 3/18792 580.0 0.978 0.978 0.870 -0.000 0.000 0.000 3/18792 590.0 0.961 0.961 0.855 -0.000 0.000 0.000 3/18792 600.0 0.945 0.945 0.841 -0.000 0.000 0.000 3/18792 610.0 0.929 0.929 0.827 -0.000 0.000 0.000 3/18792 620.0 0.914 0.914 0.813 -0.000 0.000 0.000 3/18792 630.0 0.899 0.899 0.800 -0.000 0.000 0.000 3/18792 640.0 0.885 0.885 0.787 -0.000 0.000 0.000 3/18792 650.0 0.871 0.871 0.775 -0.000 0.000 0.000 3/18792 660.0 0.858 0.858 0.763 -0.000 0.000 0.000 3/18792 670.0 0.845 0.845 0.751 -0.000 0.000 0.000 3/18792 680.0 0.832 0.832 0.740 -0.000 0.000 0.000 3/18792 690.0 0.820 0.820 0.729 -0.000 0.000 0.000 3/18792 700.0 0.808 0.808 0.718 -0.000 0.000 0.000 3/18792 710.0 0.796 0.796 0.708 -0.000 0.000 0.000 3/18792 720.0 0.785 0.785 0.698 -0.000 0.000 0.000 3/18792 730.0 0.774 0.774 0.688 -0.000 0.000 0.000 3/18792 740.0 0.764 0.764 0.679 -0.000 0.000 0.000 3/18792 750.0 0.753 0.753 0.670 -0.000 0.000 0.000 3/18792 760.0 0.743 0.743 0.661 -0.000 0.000 0.000 3/18792 770.0 0.734 0.734 0.652 -0.000 0.000 0.000 3/18792 780.0 0.724 0.724 0.644 -0.000 0.000 0.000 3/18792 790.0 0.715 0.715 0.635 -0.000 0.000 0.000 3/18792 800.0 0.706 0.706 0.627 -0.000 0.000 0.000 3/18792 810.0 0.697 0.697 0.620 -0.000 0.000 0.000 3/18792 820.0 0.688 0.688 0.612 -0.000 0.000 0.000 3/18792 830.0 0.680 0.680 0.604 -0.000 0.000 0.000 3/18792 840.0 0.672 0.672 0.597 -0.000 0.000 0.000 3/18792 850.0 0.664 0.664 0.590 -0.000 0.000 0.000 3/18792 860.0 0.656 0.656 0.583 -0.000 0.000 0.000 3/18792 870.0 0.649 0.649 0.576 -0.000 0.000 0.000 3/18792 880.0 0.641 0.641 0.570 -0.000 0.000 0.000 3/18792 890.0 0.634 0.634 0.563 -0.000 0.000 0.000 3/18792 900.0 0.627 0.627 0.557 -0.000 0.000 0.000 3/18792 910.0 0.620 0.620 0.551 -0.000 0.000 0.000 3/18792 920.0 0.613 0.613 0.545 -0.000 0.000 0.000 3/18792 930.0 0.606 0.606 0.539 -0.000 0.000 0.000 3/18792 940.0 0.600 0.600 0.533 -0.000 0.000 0.000 3/18792 950.0 0.594 0.594 0.527 -0.000 0.000 0.000 3/18792 960.0 0.587 0.587 0.522 -0.000 0.000 0.000 3/18792 970.0 0.581 0.581 0.516 -0.000 0.000 0.000 3/18792 980.0 0.575 0.575 0.511 -0.000 0.000 0.000 3/18792 990.0 0.569 0.569 0.506 -0.000 0.000 0.000 3/18792 1000.0 0.564 0.564 0.501 -0.000 0.000 0.000 3/18792 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:16:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|