----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:49:34]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pca2_1 (29) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.226119720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.146767909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.833777710000001 Atomic positions (fractional): *1 S 0.42615804110775 0.21148133709462 0.47668716050304 32.065 2 S 0.57384195889225 0.78851866290538 0.97668716050305 32.065 3 S 0.92615804110775 0.78851866290538 0.47668716050304 32.065 4 S 0.07384195889225 0.21148133709462 0.97668716050305 32.065 *5 S 0.03771395253159 0.95029186423298 0.20646107763032 32.065 6 S 0.96228604746841 0.04970813576702 0.70646107763032 32.065 7 S 0.53771395253159 0.04970813576702 0.20646107763032 32.065 8 S 0.46228604746841 0.95029186423298 0.70646107763032 32.065 *9 S 0.28683483544046 0.94474787615416 0.59852109977129 32.065 10 S 0.71316516455954 0.05525212384584 0.09852109977129 32.065 11 S 0.78683483544046 0.05525212384584 0.59852109977129 32.065 12 S 0.21316516455954 0.94474787615416 0.09852109977129 32.065 *13 S 0.88268245504030 0.23893932012179 0.15714208435481 32.065 14 S 0.11731754495970 0.76106067987821 0.65714208435482 32.065 15 S 0.38268245504030 0.76106067987821 0.15714208435481 32.065 16 S 0.61731754495970 0.23893932012179 0.65714208435482 32.065 *17 S 0.19599387479940 0.24513427240490 0.38122549521242 32.065 *18 S 0.13086070791828 0.23484635994343 0.65716746563927 32.065 19 S 0.80400612520060 0.75486572759510 0.88122549521242 32.065 20 S 0.30400612520060 0.24513427240490 0.88122549521242 32.065 *21 S 0.00359887192767 0.52005047281512 0.24098689573868 32.065 22 S 0.99640112807233 0.47994952718488 0.74098689573868 32.065 23 S 0.50359887192767 0.47994952718488 0.24098689573868 32.065 24 S 0.49640112807233 0.52005047281512 0.74098689573868 32.065 *25 S 0.18082714225799 0.75144406084413 0.35243005549089 32.065 26 S 0.81917285774201 0.24855593915587 0.85243005549089 32.065 27 S 0.68082714225799 0.24855593915587 0.35243005549089 32.065 28 S 0.31917285774201 0.75144406084413 0.85243005549089 32.065 *29 S 0.94802622287507 0.25078527532236 0.42965772316878 32.065 30 S 0.05197377712493 0.74921472467764 0.92965772316878 32.065 31 S 0.44802622287507 0.74921472467764 0.42965772316878 32.065 32 S 0.55197377712493 0.25078527532236 0.92965772316878 32.065 *33 S 0.24446685487475 0.51094053871122 0.07456780479813 32.065 34 S 0.75553314512525 0.48905946128878 0.57456780479813 32.065 35 S 0.74446685487475 0.48905946128878 0.07456780479813 32.065 36 S 0.25553314512525 0.51094053871122 0.57456780479813 32.065 37 S 0.36913929208171 0.23484635994343 0.15716746563927 32.065 38 S 0.63086070791828 0.76515364005657 0.65716746563927 32.065 39 S 0.86913929208172 0.76515364005657 0.15716746563927 32.065 40 S 0.69599387479940 0.75486572759510 0.38122549521242 32.065 *41 As 0.50577793558690 0.27791297905157 0.75148681211466 74.922 42 As 0.49422206441310 0.72208702094843 0.25148681211466 74.922 43 As 0.00577793558690 0.72208702094843 0.75148681211466 74.922 44 As 0.99422206441310 0.27791297905157 0.25148681211466 74.922 *45 As 0.24079780044466 0.27110840516766 0.56202035530884 74.922 46 As 0.75920219955534 0.72889159483234 0.06202035530884 74.922 47 As 0.74079780044466 0.72889159483234 0.56202035530884 74.922 48 As 0.25920219955534 0.27110840516766 0.06202035530884 74.922 *49 As 0.37000291875203 0.76664530640057 0.67828933893147 74.922 50 As 0.62999708124797 0.23335469359943 0.17828933893147 74.922 51 As 0.87000291875203 0.23335469359943 0.67828933893147 74.922 52 As 0.12999708124797 0.76664530640057 0.17828933893147 74.922 *53 As 0.12590427825651 0.13926517170607 0.14223795991182 74.922 54 As 0.87409572174349 0.86073482829393 0.64223795991182 74.922 55 As 0.62590427825651 0.86073482829393 0.14223795991182 74.922 56 As 0.37409572174349 0.13926517170607 0.64223795991182 74.922 *57 Ba 0.42701467318036 0.00129607109025 0.97790818069212 137.327 58 Ba 0.57298532681964 0.99870392890975 0.47790818069212 137.327 59 Ba 0.92701467318036 0.99870392890975 0.97790818069212 137.327 60 Ba 0.07298532681964 0.00129607109025 0.47790818069212 137.327 *61 Ba 0.17542960571486 0.49984195724738 0.82473228589918 137.327 62 Ba 0.82457039428514 0.50015804275262 0.32473228589918 137.327 63 Ba 0.67542960571486 0.50015804275262 0.82473228589918 137.327 64 Ba 0.32457039428514 0.49984195724738 0.32473228589918 137.327 *65 Ba 0.17834928779105 0.98739133653509 0.83304260329962 137.327 66 Ba 0.82165071220895 0.01260866346491 0.33304260329962 137.327 67 Ba 0.67834928779105 0.01260866346491 0.83304260329962 137.327 68 Ba 0.32165071220895 0.98739133653509 0.33304260329962 137.327 *69 Ba 0.42441269016830 0.50418044394356 0.99003563153464 137.327 70 Ba 0.57558730983170 0.49581955605644 0.49003563153464 137.327 71 Ba 0.92441269016830 0.49581955605644 0.99003563153464 137.327 72 Ba 0.07558730983170 0.50418044394356 0.49003563153464 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 17.226119720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.146767909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.833777710000001 Atomic positions (fractional): *1 S 0.42615804110775 0.21148133709462 0.47668716050304 32.065 > 1 2 S 0.57384195889225 0.78851866290538 0.97668716050305 32.065 > 2 3 S 0.92615804110775 0.78851866290538 0.47668716050304 32.065 > 3 4 S 0.07384195889225 0.21148133709462 0.97668716050305 32.065 > 4 *5 S 0.03771395253159 0.95029186423298 0.20646107763032 32.065 > 5 6 S 0.96228604746841 0.04970813576702 0.70646107763032 32.065 > 6 7 S 0.53771395253159 0.04970813576702 0.20646107763032 32.065 > 7 8 S 0.46228604746841 0.95029186423298 0.70646107763032 32.065 > 8 *9 S 0.28683483544046 0.94474787615416 0.59852109977129 32.065 > 9 10 S 0.71316516455954 0.05525212384584 0.09852109977129 32.065 > 10 11 S 0.78683483544046 0.05525212384584 0.59852109977129 32.065 > 11 12 S 0.21316516455954 0.94474787615416 0.09852109977129 32.065 > 12 *13 S 0.88268245504030 0.23893932012179 0.15714208435481 32.065 > 13 14 S 0.11731754495970 0.76106067987821 0.65714208435482 32.065 > 14 15 S 0.38268245504030 0.76106067987821 0.15714208435481 32.065 > 15 16 S 0.61731754495970 0.23893932012179 0.65714208435482 32.065 > 16 *17 S 0.19599387479940 0.24513427240490 0.38122549521242 32.065 > 17 *18 S 0.13086070791828 0.23484635994343 0.65716746563927 32.065 > 18 19 S 0.80400612520060 0.75486572759510 0.88122549521242 32.065 > 19 20 S 0.30400612520060 0.24513427240490 0.88122549521242 32.065 > 20 *21 S 0.00359887192767 0.52005047281512 0.24098689573868 32.065 > 21 22 S 0.99640112807233 0.47994952718488 0.74098689573868 32.065 > 22 23 S 0.50359887192767 0.47994952718488 0.24098689573868 32.065 > 23 24 S 0.49640112807233 0.52005047281512 0.74098689573868 32.065 > 24 *25 S 0.18082714225799 0.75144406084413 0.35243005549089 32.065 > 25 26 S 0.81917285774201 0.24855593915587 0.85243005549089 32.065 > 26 27 S 0.68082714225799 0.24855593915587 0.35243005549089 32.065 > 27 28 S 0.31917285774201 0.75144406084413 0.85243005549089 32.065 > 28 *29 S 0.94802622287507 0.25078527532236 0.42965772316878 32.065 > 29 30 S 0.05197377712493 0.74921472467764 0.92965772316878 32.065 > 30 31 S 0.44802622287507 0.74921472467764 0.42965772316878 32.065 > 31 32 S 0.55197377712493 0.25078527532236 0.92965772316878 32.065 > 32 *33 S 0.24446685487475 0.51094053871122 0.07456780479813 32.065 > 33 34 S 0.75553314512525 0.48905946128878 0.57456780479813 32.065 > 34 35 S 0.74446685487475 0.48905946128878 0.07456780479813 32.065 > 35 36 S 0.25553314512525 0.51094053871122 0.57456780479813 32.065 > 36 37 S 0.36913929208171 0.23484635994343 0.15716746563927 32.065 > 37 38 S 0.63086070791828 0.76515364005657 0.65716746563927 32.065 > 38 39 S 0.86913929208172 0.76515364005657 0.15716746563927 32.065 > 39 40 S 0.69599387479940 0.75486572759510 0.38122549521242 32.065 > 40 *41 As 0.50577793558690 0.27791297905157 0.75148681211466 74.922 > 41 42 As 0.49422206441310 0.72208702094843 0.25148681211466 74.922 > 42 43 As 0.00577793558690 0.72208702094843 0.75148681211466 74.922 > 43 44 As 0.99422206441310 0.27791297905157 0.25148681211466 74.922 > 44 *45 As 0.24079780044466 0.27110840516766 0.56202035530884 74.922 > 45 46 As 0.75920219955534 0.72889159483234 0.06202035530884 74.922 > 46 47 As 0.74079780044466 0.72889159483234 0.56202035530884 74.922 > 47 48 As 0.25920219955534 0.27110840516766 0.06202035530884 74.922 > 48 *49 As 0.37000291875203 0.76664530640057 0.67828933893147 74.922 > 49 50 As 0.62999708124797 0.23335469359943 0.17828933893147 74.922 > 50 51 As 0.87000291875203 0.23335469359943 0.67828933893147 74.922 > 51 52 As 0.12999708124797 0.76664530640057 0.17828933893147 74.922 > 52 *53 As 0.12590427825651 0.13926517170607 0.14223795991182 74.922 > 53 54 As 0.87409572174349 0.86073482829393 0.64223795991182 74.922 > 54 55 As 0.62590427825651 0.86073482829393 0.14223795991182 74.922 > 55 56 As 0.37409572174349 0.13926517170607 0.64223795991182 74.922 > 56 *57 Ba 0.42701467318036 0.00129607109025 0.97790818069212 137.327 > 57 58 Ba 0.57298532681964 0.99870392890975 0.47790818069212 137.327 > 58 59 Ba 0.92701467318036 0.99870392890975 0.97790818069212 137.327 > 59 60 Ba 0.07298532681964 0.00129607109025 0.47790818069212 137.327 > 60 *61 Ba 0.17542960571486 0.49984195724738 0.82473228589918 137.327 > 61 62 Ba 0.82457039428514 0.50015804275262 0.32473228589918 137.327 > 62 63 Ba 0.67542960571486 0.50015804275262 0.82473228589918 137.327 > 63 64 Ba 0.32457039428514 0.49984195724738 0.32473228589918 137.327 > 64 *65 Ba 0.17834928779105 0.98739133653509 0.83304260329962 137.327 > 65 66 Ba 0.82165071220895 0.01260866346491 0.33304260329962 137.327 > 66 67 Ba 0.67834928779105 0.01260866346491 0.83304260329962 137.327 > 67 68 Ba 0.32165071220895 0.98739133653509 0.33304260329962 137.327 > 68 *69 Ba 0.42441269016830 0.50418044394356 0.99003563153464 137.327 > 69 70 Ba 0.57558730983170 0.49581955605644 0.49003563153464 137.327 > 70 71 Ba 0.92441269016830 0.49581955605644 0.99003563153464 137.327 > 71 72 Ba 0.07558730983170 0.50418044394356 0.49003563153464 137.327 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.226119720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.293535819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.833777710000001 Atomic positions (fractional): *1 S 0.42615804110775 0.10574066854731 0.47668716050304 32.065 > 1 2 S 0.42615804110775 0.60574066854731 0.47668716050304 32.065 > 1 3 S 0.57384195889225 0.39425933145269 0.97668716050305 32.065 > 2 4 S 0.57384195889225 0.89425933145269 0.97668716050305 32.065 > 2 5 S 0.92615804110775 0.39425933145269 0.47668716050304 32.065 > 3 6 S 0.92615804110775 0.89425933145269 0.47668716050304 32.065 > 3 7 S 0.07384195889225 0.10574066854731 0.97668716050305 32.065 > 4 8 S 0.07384195889225 0.60574066854731 0.97668716050305 32.065 > 4 *9 S 0.03771395253159 0.47514593211649 0.20646107763032 32.065 > 5 10 S 0.03771395253159 0.97514593211649 0.20646107763032 32.065 > 5 11 S 0.96228604746841 0.02485406788351 0.70646107763032 32.065 > 6 12 S 0.96228604746841 0.52485406788351 0.70646107763032 32.065 > 6 13 S 0.53771395253159 0.02485406788351 0.20646107763032 32.065 > 7 14 S 0.53771395253159 0.52485406788351 0.20646107763032 32.065 > 7 15 S 0.46228604746841 0.47514593211649 0.70646107763032 32.065 > 8 16 S 0.46228604746841 0.97514593211649 0.70646107763032 32.065 > 8 *17 S 0.28683483544046 0.47237393807708 0.59852109977129 32.065 > 9 18 S 0.28683483544046 0.97237393807708 0.59852109977129 32.065 > 9 19 S 0.71316516455954 0.02762606192292 0.09852109977129 32.065 > 10 20 S 0.71316516455954 0.52762606192292 0.09852109977129 32.065 > 10 21 S 0.78683483544046 0.02762606192292 0.59852109977129 32.065 > 11 22 S 0.78683483544046 0.52762606192292 0.59852109977129 32.065 > 11 23 S 0.21316516455954 0.47237393807708 0.09852109977129 32.065 > 12 24 S 0.21316516455954 0.97237393807708 0.09852109977129 32.065 > 12 *25 S 0.88268245504030 0.11946966006090 0.15714208435481 32.065 > 13 26 S 0.88268245504030 0.61946966006090 0.15714208435481 32.065 > 13 27 S 0.11731754495970 0.38053033993910 0.65714208435482 32.065 > 14 28 S 0.11731754495970 0.88053033993910 0.65714208435482 32.065 > 14 29 S 0.38268245504030 0.38053033993910 0.15714208435481 32.065 > 15 30 S 0.38268245504030 0.88053033993910 0.15714208435481 32.065 > 15 31 S 0.61731754495970 0.11946966006090 0.65714208435482 32.065 > 16 32 S 0.61731754495970 0.61946966006090 0.65714208435482 32.065 > 16 *33 S 0.19599387479940 0.12256713620245 0.38122549521242 32.065 > 17 34 S 0.19599387479940 0.62256713620245 0.38122549521242 32.065 > 17 *35 S 0.13086070791828 0.11742317997171 0.65716746563927 32.065 > 18 36 S 0.13086070791828 0.61742317997171 0.65716746563927 32.065 > 18 37 S 0.80400612520060 0.37743286379755 0.88122549521242 32.065 > 19 38 S 0.80400612520060 0.87743286379755 0.88122549521242 32.065 > 19 39 S 0.30400612520060 0.12256713620245 0.88122549521242 32.065 > 20 40 S 0.30400612520060 0.62256713620245 0.88122549521242 32.065 > 20 *41 S 0.00359887192767 0.26002523640756 0.24098689573868 32.065 > 21 42 S 0.00359887192767 0.76002523640756 0.24098689573868 32.065 > 21 43 S 0.99640112807233 0.23997476359244 0.74098689573868 32.065 > 22 44 S 0.99640112807233 0.73997476359244 0.74098689573868 32.065 > 22 45 S 0.50359887192767 0.23997476359244 0.24098689573868 32.065 > 23 46 S 0.50359887192767 0.73997476359244 0.24098689573868 32.065 > 23 47 S 0.49640112807233 0.26002523640756 0.74098689573868 32.065 > 24 48 S 0.49640112807233 0.76002523640756 0.74098689573868 32.065 > 24 *49 S 0.18082714225799 0.37572203042206 0.35243005549089 32.065 > 25 50 S 0.18082714225799 0.87572203042206 0.35243005549089 32.065 > 25 51 S 0.81917285774201 0.12427796957794 0.85243005549089 32.065 > 26 52 S 0.81917285774201 0.62427796957794 0.85243005549089 32.065 > 26 53 S 0.68082714225799 0.12427796957794 0.35243005549089 32.065 > 27 54 S 0.68082714225799 0.62427796957794 0.35243005549089 32.065 > 27 55 S 0.31917285774201 0.37572203042206 0.85243005549089 32.065 > 28 56 S 0.31917285774201 0.87572203042206 0.85243005549089 32.065 > 28 *57 S 0.94802622287507 0.12539263766118 0.42965772316878 32.065 > 29 58 S 0.94802622287507 0.62539263766118 0.42965772316878 32.065 > 29 59 S 0.05197377712493 0.37460736233882 0.92965772316878 32.065 > 30 60 S 0.05197377712493 0.87460736233882 0.92965772316878 32.065 > 30 61 S 0.44802622287507 0.37460736233882 0.42965772316878 32.065 > 31 62 S 0.44802622287507 0.87460736233882 0.42965772316878 32.065 > 31 63 S 0.55197377712493 0.12539263766118 0.92965772316878 32.065 > 32 64 S 0.55197377712493 0.62539263766118 0.92965772316878 32.065 > 32 *65 S 0.24446685487475 0.25547026935561 0.07456780479813 32.065 > 33 66 S 0.24446685487475 0.75547026935561 0.07456780479813 32.065 > 33 67 S 0.75553314512525 0.24452973064439 0.57456780479813 32.065 > 34 68 S 0.75553314512525 0.74452973064439 0.57456780479813 32.065 > 34 69 S 0.74446685487475 0.24452973064439 0.07456780479813 32.065 > 35 70 S 0.74446685487475 0.74452973064439 0.07456780479813 32.065 > 35 71 S 0.25553314512525 0.25547026935561 0.57456780479813 32.065 > 36 72 S 0.25553314512525 0.75547026935561 0.57456780479813 32.065 > 36 73 S 0.36913929208171 0.11742317997171 0.15716746563927 32.065 > 37 74 S 0.36913929208171 0.61742317997171 0.15716746563927 32.065 > 37 75 S 0.63086070791828 0.38257682002829 0.65716746563927 32.065 > 38 76 S 0.63086070791828 0.88257682002829 0.65716746563927 32.065 > 38 77 S 0.86913929208172 0.38257682002829 0.15716746563927 32.065 > 39 78 S 0.86913929208172 0.88257682002829 0.15716746563927 32.065 > 39 79 S 0.69599387479940 0.37743286379755 0.38122549521242 32.065 > 40 80 S 0.69599387479940 0.87743286379755 0.38122549521242 32.065 > 40 *81 As 0.50577793558690 0.13895648952578 0.75148681211466 74.922 > 41 82 As 0.50577793558690 0.63895648952578 0.75148681211466 74.922 > 41 83 As 0.49422206441310 0.36104351047422 0.25148681211466 74.922 > 42 84 As 0.49422206441310 0.86104351047422 0.25148681211466 74.922 > 42 85 As 0.00577793558690 0.36104351047422 0.75148681211466 74.922 > 43 86 As 0.00577793558690 0.86104351047422 0.75148681211466 74.922 > 43 87 As 0.99422206441310 0.13895648952578 0.25148681211466 74.922 > 44 88 As 0.99422206441310 0.63895648952578 0.25148681211466 74.922 > 44 *89 As 0.24079780044466 0.13555420258383 0.56202035530884 74.922 > 45 90 As 0.24079780044466 0.63555420258383 0.56202035530884 74.922 > 45 91 As 0.75920219955534 0.36444579741617 0.06202035530884 74.922 > 46 92 As 0.75920219955534 0.86444579741617 0.06202035530884 74.922 > 46 93 As 0.74079780044466 0.36444579741617 0.56202035530884 74.922 > 47 94 As 0.74079780044466 0.86444579741617 0.56202035530884 74.922 > 47 95 As 0.25920219955534 0.13555420258383 0.06202035530884 74.922 > 48 96 As 0.25920219955534 0.63555420258383 0.06202035530884 74.922 > 48 *97 As 0.37000291875203 0.38332265320029 0.67828933893147 74.922 > 49 98 As 0.37000291875203 0.88332265320029 0.67828933893147 74.922 > 49 99 As 0.62999708124797 0.11667734679971 0.17828933893147 74.922 > 50 100 As 0.62999708124797 0.61667734679971 0.17828933893147 74.922 > 50 101 As 0.87000291875203 0.11667734679971 0.67828933893147 74.922 > 51 102 As 0.87000291875203 0.61667734679971 0.67828933893147 74.922 > 51 103 As 0.12999708124797 0.38332265320029 0.17828933893147 74.922 > 52 104 As 0.12999708124797 0.88332265320029 0.17828933893147 74.922 > 52 *105 As 0.12590427825651 0.06963258585303 0.14223795991182 74.922 > 53 106 As 0.12590427825651 0.56963258585303 0.14223795991182 74.922 > 53 107 As 0.87409572174349 0.43036741414697 0.64223795991182 74.922 > 54 108 As 0.87409572174349 0.93036741414697 0.64223795991182 74.922 > 54 109 As 0.62590427825651 0.43036741414697 0.14223795991182 74.922 > 55 110 As 0.62590427825651 0.93036741414697 0.14223795991182 74.922 > 55 111 As 0.37409572174349 0.06963258585303 0.64223795991182 74.922 > 56 112 As 0.37409572174349 0.56963258585303 0.64223795991182 74.922 > 56 *113 Ba 0.42701467318036 0.00064803554512 0.97790818069212 137.327 > 57 114 Ba 0.42701467318036 0.50064803554512 0.97790818069212 137.327 > 57 115 Ba 0.57298532681964 0.49935196445488 0.47790818069212 137.327 > 58 116 Ba 0.57298532681964 0.99935196445488 0.47790818069212 137.327 > 58 117 Ba 0.92701467318036 0.49935196445488 0.97790818069212 137.327 > 59 118 Ba 0.92701467318036 0.99935196445488 0.97790818069212 137.327 > 59 119 Ba 0.07298532681964 0.00064803554512 0.47790818069212 137.327 > 60 120 Ba 0.07298532681964 0.50064803554512 0.47790818069212 137.327 > 60 *121 Ba 0.17542960571486 0.24992097862369 0.82473228589918 137.327 > 61 122 Ba 0.17542960571486 0.74992097862369 0.82473228589918 137.327 > 61 123 Ba 0.82457039428514 0.25007902137631 0.32473228589918 137.327 > 62 124 Ba 0.82457039428514 0.75007902137631 0.32473228589918 137.327 > 62 125 Ba 0.67542960571486 0.25007902137631 0.82473228589918 137.327 > 63 126 Ba 0.67542960571486 0.75007902137631 0.82473228589918 137.327 > 63 127 Ba 0.32457039428514 0.24992097862369 0.32473228589918 137.327 > 64 128 Ba 0.32457039428514 0.74992097862369 0.32473228589918 137.327 > 64 *129 Ba 0.17834928779105 0.49369566826755 0.83304260329962 137.327 > 65 130 Ba 0.17834928779105 0.99369566826755 0.83304260329962 137.327 > 65 131 Ba 0.82165071220895 0.00630433173245 0.33304260329962 137.327 > 66 132 Ba 0.82165071220895 0.50630433173245 0.33304260329962 137.327 > 66 133 Ba 0.67834928779105 0.00630433173245 0.83304260329962 137.327 > 67 134 Ba 0.67834928779105 0.50630433173245 0.83304260329962 137.327 > 67 135 Ba 0.32165071220895 0.49369566826755 0.33304260329962 137.327 > 68 136 Ba 0.32165071220895 0.99369566826755 0.33304260329962 137.327 > 68 *137 Ba 0.42441269016830 0.25209022197178 0.99003563153464 137.327 > 69 138 Ba 0.42441269016830 0.75209022197178 0.99003563153464 137.327 > 69 139 Ba 0.57558730983170 0.24790977802822 0.49003563153464 137.327 > 70 140 Ba 0.57558730983170 0.74790977802822 0.49003563153464 137.327 > 70 141 Ba 0.92441269016830 0.24790977802822 0.99003563153464 137.327 > 71 142 Ba 0.92441269016830 0.74790977802822 0.99003563153464 137.327 > 71 143 Ba 0.07558730983170 0.25209022197178 0.49003563153464 137.327 > 72 144 Ba 0.07558730983170 0.75209022197178 0.49003563153464 137.327 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3234019 0.0000000 0.0000000 0.0000000 7.6853263 0.0000000 0.0000000 0.0000000 6.8500591 -------------------------- Born effective charges -------------------------- 1 S -2.0694431 -0.2086911 0.8260406 -0.0627890 -1.3443431 0.2485031 0.5129792 0.2795451 -2.6615777 2 S -2.0694431 -0.2086911 -0.8260406 -0.0627890 -1.3443431 -0.2485031 -0.5129792 -0.2795451 -2.6615777 3 S -2.0694431 0.2086911 0.8260406 0.0627890 -1.3443431 -0.2485031 0.5129792 -0.2795451 -2.6615777 4 S -2.0694431 0.2086911 -0.8260406 0.0627890 -1.3443431 0.2485031 -0.5129792 0.2795451 -2.6615777 5 S -2.4885042 -1.2297924 0.7123375 0.2549868 -2.8276823 0.2601358 0.3235741 0.8320813 -1.3971566 6 S -2.4885042 -1.2297924 -0.7123375 0.2549868 -2.8276823 -0.2601358 -0.3235741 -0.8320813 -1.3971566 7 S -2.4885042 1.2297924 0.7123375 -0.2549868 -2.8276823 -0.2601358 0.3235741 -0.8320813 -1.3971566 8 S -2.4885042 1.2297924 -0.7123375 -0.2549868 -2.8276823 0.2601358 -0.3235741 0.8320813 -1.3971566 9 S -2.1516788 -1.2275677 -0.5724805 0.1212630 -2.6832238 0.2779481 -0.6335710 0.0041112 -1.5907565 10 S -2.1516788 -1.2275677 0.5724805 0.1212630 -2.6832238 -0.2779481 0.6335710 -0.0041112 -1.5907565 11 S -2.1516788 1.2275677 -0.5724805 -0.1212630 -2.6832238 -0.2779481 -0.6335710 -0.0041112 -1.5907565 12 S -2.1516788 1.2275677 0.5724805 -0.1212630 -2.6832238 0.2779481 0.6335710 0.0041112 -1.5907565 13 S -2.6812586 -0.3865921 -0.6942439 -0.0240142 -1.5341667 -0.1436337 -0.2279637 -0.1650543 -1.5516768 14 S -2.6812586 -0.3865921 0.6942439 -0.0240142 -1.5341667 0.1436337 0.2279637 0.1650543 -1.5516768 15 S -2.6812586 0.3865921 -0.6942439 0.0240142 -1.5341667 0.1436337 -0.2279637 0.1650543 -1.5516768 16 S -2.6812586 0.3865921 0.6942439 0.0240142 -1.5341667 -0.1436337 0.2279637 -0.1650543 -1.5516768 17 S -2.1889353 -0.0355536 -0.8928115 0.1822359 -1.6836325 -0.1517026 -0.6355981 -0.1657755 -2.6842577 18 S -2.4597337 -0.2070411 0.8972386 0.1913949 -1.2278764 0.0521675 0.1962882 0.1501174 -1.6865942 19 S -2.1889353 -0.0355536 0.8928115 0.1822359 -1.6836325 0.1517026 0.6355981 0.1657755 -2.6842577 20 S -2.1889353 0.0355536 0.8928115 -0.1822359 -1.6836325 -0.1517026 0.6355981 -0.1657755 -2.6842577 21 S -1.0640387 0.0369351 0.0398482 -0.2284086 -3.8603180 -0.1454909 -0.2229070 -0.0696636 -1.3803193 22 S -1.0640387 0.0369351 -0.0398482 -0.2284086 -3.8603180 0.1454909 0.2229070 0.0696636 -1.3803193 23 S -1.0640387 -0.0369351 0.0398482 0.2284086 -3.8603180 0.1454909 -0.2229070 0.0696636 -1.3803193 24 S -1.0640387 -0.0369351 -0.0398482 0.2284086 -3.8603180 -0.1454909 0.2229070 -0.0696636 -1.3803193 25 S -1.7079558 -0.0718910 -0.5396031 0.2991809 -1.3268270 0.7405166 -0.6171807 -0.2031204 -2.7520895 26 S -1.7079558 -0.0718910 0.5396031 0.2991809 -1.3268270 -0.7405166 0.6171807 0.2031204 -2.7520895 27 S -1.7079558 0.0718910 -0.5396031 -0.2991809 -1.3268270 -0.7405166 -0.6171807 0.2031204 -2.7520895 28 S -1.7079558 0.0718910 0.5396031 -0.2991809 -1.3268270 0.7405166 0.6171807 -0.2031204 -2.7520895 29 S -1.9319103 -0.0707369 0.6204373 -0.0124415 -1.6992485 0.3353089 0.4978860 0.1689376 -2.6130090 30 S -1.9319103 -0.0707369 -0.6204373 -0.0124415 -1.6992485 -0.3353089 -0.4978860 -0.1689376 -2.6130090 31 S -1.9319103 0.0707369 0.6204373 0.0124415 -1.6992485 -0.3353089 0.4978860 -0.1689376 -2.6130090 32 S -1.9319103 0.0707369 -0.6204373 0.0124415 -1.6992485 0.3353089 -0.4978860 0.1689376 -2.6130090 33 S -0.9715254 -0.2297027 -0.1379014 0.1706133 -3.7395956 -0.0380935 -0.0112134 0.0302850 -1.5296504 34 S -0.9715254 -0.2297027 0.1379014 0.1706133 -3.7395956 0.0380935 0.0112134 -0.0302850 -1.5296504 35 S -0.9715254 0.2297027 -0.1379014 -0.1706133 -3.7395956 0.0380935 -0.0112134 -0.0302850 -1.5296504 36 S -0.9715254 0.2297027 0.1379014 -0.1706133 -3.7395956 -0.0380935 0.0112134 0.0302850 -1.5296504 37 S -2.4597337 0.2070411 -0.8972386 -0.1913949 -1.2278764 0.0521675 -0.1962882 0.1501174 -1.6865942 38 S -2.4597337 0.2070411 0.8972386 -0.1913949 -1.2278764 -0.0521675 0.1962882 -0.1501174 -1.6865942 39 S -2.4597337 -0.2070411 -0.8972386 0.1913949 -1.2278764 -0.0521675 -0.1962882 -0.1501174 -1.6865942 40 S -2.1889353 0.0355536 -0.8928115 -0.1822359 -1.6836325 0.1517026 -0.6355981 0.1657755 -2.6842577 41 As 1.2649865 -0.3611267 -0.3365626 -0.2257578 2.4019236 -0.1331706 -0.4201336 -0.0109072 1.7360796 42 As 1.2649865 -0.3611267 0.3365626 -0.2257578 2.4019236 0.1331706 0.4201336 0.0109072 1.7360796 43 As 1.2649865 0.3611267 -0.3365626 0.2257578 2.4019236 0.1331706 -0.4201336 0.0109072 1.7360796 44 As 1.2649865 0.3611267 0.3365626 0.2257578 2.4019236 -0.1331706 0.4201336 -0.0109072 1.7360796 45 As 1.3287058 0.2230953 -0.6546593 0.0929624 2.2515374 0.2773172 -0.2200858 -0.0423496 1.9172182 46 As 1.3287058 0.2230953 0.6546593 0.0929624 2.2515374 -0.2773172 0.2200858 0.0423496 1.9172182 47 As 1.3287058 -0.2230953 -0.6546593 -0.0929624 2.2515374 -0.2773172 -0.2200858 0.0423496 1.9172182 48 As 1.3287058 -0.2230953 0.6546593 -0.0929624 2.2515374 0.2773172 0.2200858 -0.0423496 1.9172182 49 As 0.8554286 -0.1228141 -0.8096418 0.2180382 3.3047304 -1.0034406 -0.7563061 -0.4892784 2.1789576 50 As 0.8554286 -0.1228141 0.8096418 0.2180382 3.3047304 1.0034406 0.7563061 0.4892784 2.1789576 51 As 0.8554286 0.1228141 -0.8096418 -0.2180382 3.3047304 1.0034406 -0.7563061 0.4892784 2.1789576 52 As 0.8554286 0.1228141 0.8096418 -0.2180382 3.3047304 -1.0034406 0.7563061 -0.4892784 2.1789576 53 As 4.8866824 0.0575327 -1.5814634 0.0160941 2.9286618 -0.5126382 -1.4795141 -0.5256962 2.1845050 54 As 4.8866824 0.0575327 1.5814634 0.0160941 2.9286618 0.5126382 1.4795141 0.5256962 2.1845050 55 As 4.8866824 -0.0575327 -1.5814634 -0.0160941 2.9286618 0.5126382 -1.4795141 0.5256962 2.1845050 56 As 4.8866824 -0.0575327 1.5814634 -0.0160941 2.9286618 -0.5126382 1.4795141 -0.5256962 2.1845050 57 Ba 3.0122000 -0.8070270 0.6347740 -0.1112266 2.6725951 -0.2928094 -0.0955874 -0.2484065 2.8650256 58 Ba 3.0122000 -0.8070270 -0.6347740 -0.1112266 2.6725951 0.2928094 0.0955874 0.2484065 2.8650256 59 Ba 3.0122000 0.8070270 0.6347740 0.1112266 2.6725951 0.2928094 -0.0955874 0.2484065 2.8650256 60 Ba 3.0122000 0.8070270 -0.6347740 0.1112266 2.6725951 -0.2928094 0.0955874 -0.2484065 2.8650256 61 Ba 2.8910538 -0.5961312 0.3513083 -0.4044883 2.8700463 -0.1263006 0.3491975 -0.5337683 2.9237922 62 Ba 2.8910538 -0.5961312 -0.3513083 -0.4044883 2.8700463 0.1263006 -0.3491975 0.5337683 2.9237922 63 Ba 2.8910538 0.5961312 0.3513083 0.4044883 2.8700463 0.1263006 0.3491975 0.5337683 2.9237922 64 Ba 2.8910538 0.5961312 -0.3513083 0.4044883 2.8700463 -0.1263006 -0.3491975 -0.5337683 2.9237922 65 Ba 2.7495782 0.5934711 -0.3225510 0.4032391 2.6284590 0.1424578 0.0826735 0.7765255 3.0144336 66 Ba 2.7495782 0.5934711 0.3225510 0.4032391 2.6284590 -0.1424578 -0.0826735 -0.7765255 3.0144336 67 Ba 2.7495782 -0.5934711 -0.3225510 -0.4032391 2.6284590 -0.1424578 0.0826735 -0.7765255 3.0144336 68 Ba 2.7495782 -0.5934711 0.3225510 -0.4032391 2.6284590 0.1424578 -0.0826735 0.7765255 3.0144336 69 Ba 2.7263487 0.6316205 -0.0729894 0.0739547 2.8689603 0.3068975 -0.2537570 0.2394321 3.0270760 70 Ba 2.7263487 0.6316205 0.0729894 0.0739547 2.8689603 -0.3068975 0.2537570 -0.2394321 3.0270760 71 Ba 2.7263487 -0.6316205 -0.0729894 -0.0739547 2.8689603 -0.3068975 -0.2537570 -0.2394321 3.0270760 72 Ba 2.7263487 -0.6316205 0.0729894 -0.0739547 2.8689603 0.3068975 0.2537570 0.2394321 3.0270760 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 11880 Number of blocks in projector: 11880 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 236 eigenvectors found. (2) Block: 500 / 592 (2) 219 eigenvectors found. (2) Block: 592 / 592 (2) 78 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 154 (1) Compute compressed projector. (1) Use standard solver. (1) 118 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 236 eigenvectors found. (2) Block: 500 / 592 (2) 218 eigenvectors found. (2) Block: 592 / 592 (2) 69 eigenvectors found. (2) Complementary block size: 69 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 152 (1) Compute compressed projector. (1) Use standard solver. (1) 116 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 232 eigenvectors found. (2) Block: 500 / 592 (2) 236 eigenvectors found. (2) Block: 592 / 592 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 146 (1) Compute compressed projector. (1) Use standard solver. (1) 110 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 357 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 357 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 357 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. Tree of FC basis block matrices: - (11880, 11718), data: False |-- (1368, 1350), data: False |-- (1368, 27), data: (1368, 45) @ (45, 27) |-- (368, 357), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 27), data: (1368, 45) @ (45, 27) |-- (368, 357), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 27), data: (1368, 45) @ (45, 27) |-- (368, 357), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (2592, 2556), data: False |-- (2592, 110), data: (2592, 146) @ (146, 110) |-- (592, 574), data: False |-- (592, 22), data: (592, 40) @ (40, 22) |-- (92, 84), data: True |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 34), data: (500, 70) @ (70, 34) |-- (250, 216), data: True |-- (250, 214), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 214), data: True |-- (250, 218), data: True |-- (2592, 2556), data: False |-- (2592, 116), data: (2592, 152) @ (152, 116) |-- (592, 560), data: False |-- (592, 37), data: (592, 69) @ (69, 37) |-- (92, 69), data: True |-- (250, 218), data: True |-- (250, 236), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 31), data: (500, 67) @ (67, 31) |-- (250, 214), data: True |-- (250, 219), data: True |-- (2592, 2556), data: False |-- (2592, 118), data: (2592, 154) @ (154, 118) |-- (592, 560), data: False |-- (592, 27), data: (592, 59) @ (59, 27) |-- (92, 78), data: True |-- (250, 219), data: True |-- (250, 236), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 470), data: False |-- (500, 24), data: (500, 54) @ (54, 24) |-- (250, 226), data: True |-- (250, 220), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 34), data: (500, 70) @ (70, 34) |-- (250, 214), data: True |-- (250, 216), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 2160 - Time: 4.109 Solver_block: 200 / 2160 - Time: 3.561 Solver_block: 300 / 2160 - Time: 3.568 Solver_block: 400 / 2160 - Time: 3.568 Solver_block: 500 / 2160 - Time: 3.579 Solver_block: 600 / 2160 - Time: 3.573 Solver_block: 700 / 2160 - Time: 3.572 Solver_block: 800 / 2160 - Time: 3.570 Solver_block: 900 / 2160 - Time: 3.583 Solver_block: 1000 / 2160 - Time: 3.568 Solver_block: 1100 / 2160 - Time: 3.580 Solver_block: 1200 / 2160 - Time: 3.573 Solver_block: 1300 / 2160 - Time: 3.575 Solver_block: 1400 / 2160 - Time: 3.578 Solver_block: 1500 / 2160 - Time: 3.571 Solver_block: 1600 / 2160 - Time: 3.576 Solver_block: 1700 / 2160 - Time: 3.572 Solver_block: 1800 / 2160 - Time: 3.583 Solver_block: 1900 / 2160 - Time: 3.577 Solver_block: 2000 / 2160 - Time: 3.603 Solver_block: 2100 / 2160 - Time: 3.562 Solver_block: 2160 / 2160 - Time: 2.289 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 80.383 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 11880 Number of blocks in projector: 11880 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 236 eigenvectors found. (2) Block: 500 / 592 (2) 219 eigenvectors found. (2) Block: 592 / 592 (2) 78 eigenvectors found. (2) Complementary block size: 59 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 154 (1) Compute compressed projector. (1) Use standard solver. (1) 118 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 67 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 236 eigenvectors found. (2) Block: 500 / 592 (2) 218 eigenvectors found. (2) Block: 592 / 592 (2) 69 eigenvectors found. (2) Complementary block size: 69 (2) Compute compressed projector. (2) Use standard solver. (2) 37 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 152 (1) Compute compressed projector. (1) Use standard solver. (1) 116 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2592 Use submatrix version of eigh solver. (1) Block: 500 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 214 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2592 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1500 / 2592 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2000 / 2592 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2592 / 2592 (2) Block: 250 / 592 (2) 232 eigenvectors found. (2) Block: 500 / 592 (2) 236 eigenvectors found. (2) Block: 592 / 592 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 146 (1) Compute compressed projector. (1) Use standard solver. (1) 110 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 357 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 357 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1368 Use submatrix version of eigh solver. (1) Block: 500 / 1368 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1368 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1368 / 1368 (1) 357 eigenvectors found. (1) Complementary block size: 45 (1) Compute compressed projector. (1) Use standard solver. (1) 27 eigenvectors found. Tree of FC basis block matrices: - (11880, 11718), data: False |-- (1368, 1350), data: False |-- (1368, 27), data: (1368, 45) @ (45, 27) |-- (368, 357), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 27), data: (1368, 45) @ (45, 27) |-- (368, 357), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1368, 1350), data: False |-- (1368, 27), data: (1368, 45) @ (45, 27) |-- (368, 357), data: True |-- (500, 484), data: False |-- (500, 13), data: (500, 29) @ (29, 13) |-- (250, 237), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (2592, 2556), data: False |-- (2592, 110), data: (2592, 146) @ (146, 110) |-- (592, 574), data: False |-- (592, 22), data: (592, 40) @ (40, 22) |-- (92, 84), data: True |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 464), data: False |-- (500, 34), data: (500, 70) @ (70, 34) |-- (250, 216), data: True |-- (250, 214), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 214), data: True |-- (250, 218), data: True |-- (2592, 2556), data: False |-- (2592, 116), data: (2592, 152) @ (152, 116) |-- (592, 560), data: False |-- (592, 37), data: (592, 69) @ (69, 37) |-- (92, 69), data: True |-- (250, 218), data: True |-- (250, 236), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 31), data: (500, 67) @ (67, 31) |-- (250, 214), data: True |-- (250, 219), data: True |-- (2592, 2556), data: False |-- (2592, 118), data: (2592, 154) @ (154, 118) |-- (592, 560), data: False |-- (592, 27), data: (592, 59) @ (59, 27) |-- (92, 78), data: True |-- (250, 219), data: True |-- (250, 236), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 470), data: False |-- (500, 24), data: (500, 54) @ (54, 24) |-- (250, 226), data: True |-- (250, 220), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 34), data: (500, 70) @ (70, 34) |-- (250, 214), data: True |-- (250, 216), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:52:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:52:55]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pca2_1 (29) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.226119720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.146767909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.833777710000001 Atomic positions (fractional): 1 S 0.42615804110775 0.21148133709462 0.47668716050304 32.065 2 S 0.57384195889225 0.78851866290538 0.97668716050305 32.065 3 S 0.92615804110775 0.78851866290538 0.47668716050304 32.065 4 S 0.07384195889225 0.21148133709462 0.97668716050305 32.065 5 S 0.03771395253159 0.95029186423298 0.20646107763032 32.065 6 S 0.96228604746841 0.04970813576702 0.70646107763032 32.065 7 S 0.53771395253159 0.04970813576702 0.20646107763032 32.065 8 S 0.46228604746841 0.95029186423298 0.70646107763032 32.065 9 S 0.28683483544046 0.94474787615416 0.59852109977129 32.065 10 S 0.71316516455954 0.05525212384584 0.09852109977129 32.065 11 S 0.78683483544046 0.05525212384584 0.59852109977129 32.065 12 S 0.21316516455954 0.94474787615416 0.09852109977129 32.065 13 S 0.88268245504030 0.23893932012179 0.15714208435481 32.065 14 S 0.11731754495970 0.76106067987821 0.65714208435482 32.065 15 S 0.38268245504030 0.76106067987821 0.15714208435481 32.065 16 S 0.61731754495970 0.23893932012179 0.65714208435482 32.065 17 S 0.19599387479940 0.24513427240490 0.38122549521242 32.065 18 S 0.13086070791828 0.23484635994343 0.65716746563927 32.065 19 S 0.80400612520060 0.75486572759510 0.88122549521242 32.065 20 S 0.30400612520060 0.24513427240490 0.88122549521242 32.065 21 S 0.00359887192767 0.52005047281512 0.24098689573868 32.065 22 S 0.99640112807233 0.47994952718488 0.74098689573868 32.065 23 S 0.50359887192767 0.47994952718488 0.24098689573868 32.065 24 S 0.49640112807233 0.52005047281512 0.74098689573868 32.065 25 S 0.18082714225799 0.75144406084413 0.35243005549089 32.065 26 S 0.81917285774201 0.24855593915587 0.85243005549089 32.065 27 S 0.68082714225799 0.24855593915587 0.35243005549089 32.065 28 S 0.31917285774201 0.75144406084413 0.85243005549089 32.065 29 S 0.94802622287507 0.25078527532236 0.42965772316878 32.065 30 S 0.05197377712493 0.74921472467764 0.92965772316878 32.065 31 S 0.44802622287507 0.74921472467764 0.42965772316878 32.065 32 S 0.55197377712493 0.25078527532236 0.92965772316878 32.065 33 S 0.24446685487475 0.51094053871122 0.07456780479813 32.065 34 S 0.75553314512525 0.48905946128878 0.57456780479813 32.065 35 S 0.74446685487475 0.48905946128878 0.07456780479813 32.065 36 S 0.25553314512525 0.51094053871122 0.57456780479813 32.065 37 S 0.36913929208171 0.23484635994343 0.15716746563927 32.065 38 S 0.63086070791828 0.76515364005657 0.65716746563927 32.065 39 S 0.86913929208172 0.76515364005657 0.15716746563927 32.065 40 S 0.69599387479940 0.75486572759510 0.38122549521242 32.065 41 As 0.50577793558690 0.27791297905157 0.75148681211466 74.922 42 As 0.49422206441310 0.72208702094843 0.25148681211466 74.922 43 As 0.00577793558690 0.72208702094843 0.75148681211466 74.922 44 As 0.99422206441310 0.27791297905157 0.25148681211466 74.922 45 As 0.24079780044466 0.27110840516766 0.56202035530884 74.922 46 As 0.75920219955534 0.72889159483234 0.06202035530884 74.922 47 As 0.74079780044466 0.72889159483234 0.56202035530884 74.922 48 As 0.25920219955534 0.27110840516766 0.06202035530884 74.922 49 As 0.37000291875203 0.76664530640057 0.67828933893147 74.922 50 As 0.62999708124797 0.23335469359943 0.17828933893147 74.922 51 As 0.87000291875203 0.23335469359943 0.67828933893147 74.922 52 As 0.12999708124797 0.76664530640057 0.17828933893147 74.922 53 As 0.12590427825651 0.13926517170607 0.14223795991182 74.922 54 As 0.87409572174349 0.86073482829393 0.64223795991182 74.922 55 As 0.62590427825651 0.86073482829393 0.14223795991182 74.922 56 As 0.37409572174349 0.13926517170607 0.64223795991182 74.922 57 Ba 0.42701467318036 0.00129607109025 0.97790818069212 137.327 58 Ba 0.57298532681964 0.99870392890975 0.47790818069212 137.327 59 Ba 0.92701467318036 0.99870392890975 0.97790818069212 137.327 60 Ba 0.07298532681964 0.00129607109025 0.47790818069212 137.327 61 Ba 0.17542960571486 0.49984195724738 0.82473228589918 137.327 62 Ba 0.82457039428514 0.50015804275262 0.32473228589918 137.327 63 Ba 0.67542960571486 0.50015804275262 0.82473228589918 137.327 64 Ba 0.32457039428514 0.49984195724738 0.32473228589918 137.327 65 Ba 0.17834928779105 0.98739133653509 0.83304260329962 137.327 66 Ba 0.82165071220895 0.01260866346491 0.33304260329962 137.327 67 Ba 0.67834928779105 0.01260866346491 0.83304260329962 137.327 68 Ba 0.32165071220895 0.98739133653509 0.33304260329962 137.327 69 Ba 0.42441269016830 0.50418044394356 0.99003563153464 137.327 70 Ba 0.57558730983170 0.49581955605644 0.49003563153464 137.327 71 Ba 0.92441269016830 0.49581955605644 0.99003563153464 137.327 72 Ba 0.07558730983170 0.50418044394356 0.49003563153464 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.226119720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.293535819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.833777710000001 Atomic positions (fractional): 1 S 0.42615804110775 0.10574066854731 0.47668716050304 32.065 > 1 2 S 0.42615804110775 0.60574066854731 0.47668716050304 32.065 > 1 3 S 0.57384195889225 0.39425933145269 0.97668716050305 32.065 > 3 4 S 0.57384195889225 0.89425933145269 0.97668716050305 32.065 > 3 5 S 0.92615804110775 0.39425933145269 0.47668716050304 32.065 > 5 6 S 0.92615804110775 0.89425933145269 0.47668716050304 32.065 > 5 7 S 0.07384195889225 0.10574066854731 0.97668716050305 32.065 > 7 8 S 0.07384195889225 0.60574066854731 0.97668716050305 32.065 > 7 9 S 0.03771395253159 0.47514593211649 0.20646107763032 32.065 > 9 10 S 0.03771395253159 0.97514593211649 0.20646107763032 32.065 > 9 11 S 0.96228604746841 0.02485406788351 0.70646107763032 32.065 > 11 12 S 0.96228604746841 0.52485406788351 0.70646107763032 32.065 > 11 13 S 0.53771395253159 0.02485406788351 0.20646107763032 32.065 > 13 14 S 0.53771395253159 0.52485406788351 0.20646107763032 32.065 > 13 15 S 0.46228604746841 0.47514593211649 0.70646107763032 32.065 > 15 16 S 0.46228604746841 0.97514593211649 0.70646107763032 32.065 > 15 17 S 0.28683483544046 0.47237393807708 0.59852109977129 32.065 > 17 18 S 0.28683483544046 0.97237393807708 0.59852109977129 32.065 > 17 19 S 0.71316516455954 0.02762606192292 0.09852109977129 32.065 > 19 20 S 0.71316516455954 0.52762606192292 0.09852109977129 32.065 > 19 21 S 0.78683483544046 0.02762606192292 0.59852109977129 32.065 > 21 22 S 0.78683483544046 0.52762606192292 0.59852109977129 32.065 > 21 23 S 0.21316516455954 0.47237393807708 0.09852109977129 32.065 > 23 24 S 0.21316516455954 0.97237393807708 0.09852109977129 32.065 > 23 25 S 0.88268245504030 0.11946966006090 0.15714208435481 32.065 > 25 26 S 0.88268245504030 0.61946966006090 0.15714208435481 32.065 > 25 27 S 0.11731754495970 0.38053033993910 0.65714208435482 32.065 > 27 28 S 0.11731754495970 0.88053033993910 0.65714208435482 32.065 > 27 29 S 0.38268245504030 0.38053033993910 0.15714208435481 32.065 > 29 30 S 0.38268245504030 0.88053033993910 0.15714208435481 32.065 > 29 31 S 0.61731754495970 0.11946966006090 0.65714208435482 32.065 > 31 32 S 0.61731754495970 0.61946966006090 0.65714208435482 32.065 > 31 33 S 0.19599387479940 0.12256713620245 0.38122549521242 32.065 > 33 34 S 0.19599387479940 0.62256713620245 0.38122549521242 32.065 > 33 35 S 0.13086070791828 0.11742317997171 0.65716746563927 32.065 > 35 36 S 0.13086070791828 0.61742317997171 0.65716746563927 32.065 > 35 37 S 0.80400612520060 0.37743286379755 0.88122549521242 32.065 > 37 38 S 0.80400612520060 0.87743286379755 0.88122549521242 32.065 > 37 39 S 0.30400612520060 0.12256713620245 0.88122549521242 32.065 > 39 40 S 0.30400612520060 0.62256713620245 0.88122549521242 32.065 > 39 41 S 0.00359887192767 0.26002523640756 0.24098689573868 32.065 > 41 42 S 0.00359887192767 0.76002523640756 0.24098689573868 32.065 > 41 43 S 0.99640112807233 0.23997476359244 0.74098689573868 32.065 > 43 44 S 0.99640112807233 0.73997476359244 0.74098689573868 32.065 > 43 45 S 0.50359887192767 0.23997476359244 0.24098689573868 32.065 > 45 46 S 0.50359887192767 0.73997476359244 0.24098689573868 32.065 > 45 47 S 0.49640112807233 0.26002523640756 0.74098689573868 32.065 > 47 48 S 0.49640112807233 0.76002523640756 0.74098689573868 32.065 > 47 49 S 0.18082714225799 0.37572203042206 0.35243005549089 32.065 > 49 50 S 0.18082714225799 0.87572203042206 0.35243005549089 32.065 > 49 51 S 0.81917285774201 0.12427796957794 0.85243005549089 32.065 > 51 52 S 0.81917285774201 0.62427796957794 0.85243005549089 32.065 > 51 53 S 0.68082714225799 0.12427796957794 0.35243005549089 32.065 > 53 54 S 0.68082714225799 0.62427796957794 0.35243005549089 32.065 > 53 55 S 0.31917285774201 0.37572203042206 0.85243005549089 32.065 > 55 56 S 0.31917285774201 0.87572203042206 0.85243005549089 32.065 > 55 57 S 0.94802622287507 0.12539263766118 0.42965772316878 32.065 > 57 58 S 0.94802622287507 0.62539263766118 0.42965772316878 32.065 > 57 59 S 0.05197377712493 0.37460736233882 0.92965772316878 32.065 > 59 60 S 0.05197377712493 0.87460736233882 0.92965772316878 32.065 > 59 61 S 0.44802622287507 0.37460736233882 0.42965772316878 32.065 > 61 62 S 0.44802622287507 0.87460736233882 0.42965772316878 32.065 > 61 63 S 0.55197377712493 0.12539263766118 0.92965772316878 32.065 > 63 64 S 0.55197377712493 0.62539263766118 0.92965772316878 32.065 > 63 65 S 0.24446685487475 0.25547026935561 0.07456780479813 32.065 > 65 66 S 0.24446685487475 0.75547026935561 0.07456780479813 32.065 > 65 67 S 0.75553314512525 0.24452973064439 0.57456780479813 32.065 > 67 68 S 0.75553314512525 0.74452973064439 0.57456780479813 32.065 > 67 69 S 0.74446685487475 0.24452973064439 0.07456780479813 32.065 > 69 70 S 0.74446685487475 0.74452973064439 0.07456780479813 32.065 > 69 71 S 0.25553314512525 0.25547026935561 0.57456780479813 32.065 > 71 72 S 0.25553314512525 0.75547026935561 0.57456780479813 32.065 > 71 73 S 0.36913929208171 0.11742317997171 0.15716746563927 32.065 > 73 74 S 0.36913929208171 0.61742317997171 0.15716746563927 32.065 > 73 75 S 0.63086070791828 0.38257682002829 0.65716746563927 32.065 > 75 76 S 0.63086070791828 0.88257682002829 0.65716746563927 32.065 > 75 77 S 0.86913929208172 0.38257682002829 0.15716746563927 32.065 > 77 78 S 0.86913929208172 0.88257682002829 0.15716746563927 32.065 > 77 79 S 0.69599387479940 0.37743286379755 0.38122549521242 32.065 > 79 80 S 0.69599387479940 0.87743286379755 0.38122549521242 32.065 > 79 81 As 0.50577793558690 0.13895648952578 0.75148681211466 74.922 > 81 82 As 0.50577793558690 0.63895648952578 0.75148681211466 74.922 > 81 83 As 0.49422206441310 0.36104351047422 0.25148681211466 74.922 > 83 84 As 0.49422206441310 0.86104351047422 0.25148681211466 74.922 > 83 85 As 0.00577793558690 0.36104351047422 0.75148681211466 74.922 > 85 86 As 0.00577793558690 0.86104351047422 0.75148681211466 74.922 > 85 87 As 0.99422206441310 0.13895648952578 0.25148681211466 74.922 > 87 88 As 0.99422206441310 0.63895648952578 0.25148681211466 74.922 > 87 89 As 0.24079780044466 0.13555420258383 0.56202035530884 74.922 > 89 90 As 0.24079780044466 0.63555420258383 0.56202035530884 74.922 > 89 91 As 0.75920219955534 0.36444579741617 0.06202035530884 74.922 > 91 92 As 0.75920219955534 0.86444579741617 0.06202035530884 74.922 > 91 93 As 0.74079780044466 0.36444579741617 0.56202035530884 74.922 > 93 94 As 0.74079780044466 0.86444579741617 0.56202035530884 74.922 > 93 95 As 0.25920219955534 0.13555420258383 0.06202035530884 74.922 > 95 96 As 0.25920219955534 0.63555420258383 0.06202035530884 74.922 > 95 97 As 0.37000291875203 0.38332265320029 0.67828933893147 74.922 > 97 98 As 0.37000291875203 0.88332265320029 0.67828933893147 74.922 > 97 99 As 0.62999708124797 0.11667734679971 0.17828933893147 74.922 > 99 100 As 0.62999708124797 0.61667734679971 0.17828933893147 74.922 > 99 101 As 0.87000291875203 0.11667734679971 0.67828933893147 74.922 > 101 102 As 0.87000291875203 0.61667734679971 0.67828933893147 74.922 > 101 103 As 0.12999708124797 0.38332265320029 0.17828933893147 74.922 > 103 104 As 0.12999708124797 0.88332265320029 0.17828933893147 74.922 > 103 105 As 0.12590427825651 0.06963258585303 0.14223795991182 74.922 > 105 106 As 0.12590427825651 0.56963258585303 0.14223795991182 74.922 > 105 107 As 0.87409572174349 0.43036741414697 0.64223795991182 74.922 > 107 108 As 0.87409572174349 0.93036741414697 0.64223795991182 74.922 > 107 109 As 0.62590427825651 0.43036741414697 0.14223795991182 74.922 > 109 110 As 0.62590427825651 0.93036741414697 0.14223795991182 74.922 > 109 111 As 0.37409572174349 0.06963258585303 0.64223795991182 74.922 > 111 112 As 0.37409572174349 0.56963258585303 0.64223795991182 74.922 > 111 113 Ba 0.42701467318036 0.00064803554512 0.97790818069212 137.327 > 113 114 Ba 0.42701467318036 0.50064803554512 0.97790818069212 137.327 > 113 115 Ba 0.57298532681964 0.49935196445488 0.47790818069212 137.327 > 115 116 Ba 0.57298532681964 0.99935196445488 0.47790818069212 137.327 > 115 117 Ba 0.92701467318036 0.49935196445488 0.97790818069212 137.327 > 117 118 Ba 0.92701467318036 0.99935196445488 0.97790818069212 137.327 > 117 119 Ba 0.07298532681964 0.00064803554512 0.47790818069212 137.327 > 119 120 Ba 0.07298532681964 0.50064803554512 0.47790818069212 137.327 > 119 121 Ba 0.17542960571486 0.24992097862369 0.82473228589918 137.327 > 121 122 Ba 0.17542960571486 0.74992097862369 0.82473228589918 137.327 > 121 123 Ba 0.82457039428514 0.25007902137631 0.32473228589918 137.327 > 123 124 Ba 0.82457039428514 0.75007902137631 0.32473228589918 137.327 > 123 125 Ba 0.67542960571486 0.25007902137631 0.82473228589918 137.327 > 125 126 Ba 0.67542960571486 0.75007902137631 0.82473228589918 137.327 > 125 127 Ba 0.32457039428514 0.24992097862369 0.32473228589918 137.327 > 127 128 Ba 0.32457039428514 0.74992097862369 0.32473228589918 137.327 > 127 129 Ba 0.17834928779105 0.49369566826755 0.83304260329962 137.327 > 129 130 Ba 0.17834928779105 0.99369566826755 0.83304260329962 137.327 > 129 131 Ba 0.82165071220895 0.00630433173245 0.33304260329962 137.327 > 131 132 Ba 0.82165071220895 0.50630433173245 0.33304260329962 137.327 > 131 133 Ba 0.67834928779105 0.00630433173245 0.83304260329962 137.327 > 133 134 Ba 0.67834928779105 0.50630433173245 0.83304260329962 137.327 > 133 135 Ba 0.32165071220895 0.49369566826755 0.33304260329962 137.327 > 135 136 Ba 0.32165071220895 0.99369566826755 0.33304260329962 137.327 > 135 137 Ba 0.42441269016830 0.25209022197178 0.99003563153464 137.327 > 137 138 Ba 0.42441269016830 0.75209022197178 0.99003563153464 137.327 > 137 139 Ba 0.57558730983170 0.24790977802822 0.49003563153464 137.327 > 139 140 Ba 0.57558730983170 0.74790977802822 0.49003563153464 137.327 > 139 141 Ba 0.92441269016830 0.24790977802822 0.99003563153464 137.327 > 141 142 Ba 0.92441269016830 0.74790977802822 0.99003563153464 137.327 > 141 143 Ba 0.07558730983170 0.25209022197178 0.49003563153464 137.327 > 143 144 Ba 0.07558730983170 0.75209022197178 0.49003563153464 137.327 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3234019 0.0000000 0.0000000 0.0000000 7.6853263 0.0000000 0.0000000 0.0000000 6.8500591 -------------------------- Born effective charges -------------------------- 1 S -2.0694431 -0.2086911 0.8260406 -0.0627890 -1.3443431 0.2485031 0.5129792 0.2795451 -2.6615777 2 S -2.0694431 -0.2086911 -0.8260406 -0.0627890 -1.3443431 -0.2485031 -0.5129792 -0.2795451 -2.6615777 3 S -2.0694431 0.2086911 0.8260406 0.0627890 -1.3443431 -0.2485031 0.5129792 -0.2795451 -2.6615777 4 S -2.0694431 0.2086911 -0.8260406 0.0627890 -1.3443431 0.2485031 -0.5129792 0.2795451 -2.6615777 5 S -2.4885042 -1.2297924 0.7123375 0.2549868 -2.8276823 0.2601358 0.3235741 0.8320813 -1.3971566 6 S -2.4885042 -1.2297924 -0.7123375 0.2549868 -2.8276823 -0.2601358 -0.3235741 -0.8320813 -1.3971566 7 S -2.4885042 1.2297924 0.7123375 -0.2549868 -2.8276823 -0.2601358 0.3235741 -0.8320813 -1.3971566 8 S -2.4885042 1.2297924 -0.7123375 -0.2549868 -2.8276823 0.2601358 -0.3235741 0.8320813 -1.3971566 9 S -2.1516788 -1.2275677 -0.5724805 0.1212630 -2.6832238 0.2779481 -0.6335710 0.0041112 -1.5907565 10 S -2.1516788 -1.2275677 0.5724805 0.1212630 -2.6832238 -0.2779481 0.6335710 -0.0041112 -1.5907565 11 S -2.1516788 1.2275677 -0.5724805 -0.1212630 -2.6832238 -0.2779481 -0.6335710 -0.0041112 -1.5907565 12 S -2.1516788 1.2275677 0.5724805 -0.1212630 -2.6832238 0.2779481 0.6335710 0.0041112 -1.5907565 13 S -2.6812586 -0.3865921 -0.6942439 -0.0240142 -1.5341667 -0.1436337 -0.2279637 -0.1650543 -1.5516768 14 S -2.6812586 -0.3865921 0.6942439 -0.0240142 -1.5341667 0.1436337 0.2279637 0.1650543 -1.5516768 15 S -2.6812586 0.3865921 -0.6942439 0.0240142 -1.5341667 0.1436337 -0.2279637 0.1650543 -1.5516768 16 S -2.6812586 0.3865921 0.6942439 0.0240142 -1.5341667 -0.1436337 0.2279637 -0.1650543 -1.5516768 17 S -2.1889353 -0.0355536 -0.8928115 0.1822359 -1.6836325 -0.1517026 -0.6355981 -0.1657755 -2.6842577 18 S -2.4597337 -0.2070411 0.8972386 0.1913949 -1.2278764 0.0521675 0.1962882 0.1501174 -1.6865942 19 S -2.1889353 -0.0355536 0.8928115 0.1822359 -1.6836325 0.1517026 0.6355981 0.1657755 -2.6842577 20 S -2.1889353 0.0355536 0.8928115 -0.1822359 -1.6836325 -0.1517026 0.6355981 -0.1657755 -2.6842577 21 S -1.0640387 0.0369351 0.0398482 -0.2284086 -3.8603180 -0.1454909 -0.2229070 -0.0696636 -1.3803193 22 S -1.0640387 0.0369351 -0.0398482 -0.2284086 -3.8603180 0.1454909 0.2229070 0.0696636 -1.3803193 23 S -1.0640387 -0.0369351 0.0398482 0.2284086 -3.8603180 0.1454909 -0.2229070 0.0696636 -1.3803193 24 S -1.0640387 -0.0369351 -0.0398482 0.2284086 -3.8603180 -0.1454909 0.2229070 -0.0696636 -1.3803193 25 S -1.7079558 -0.0718910 -0.5396031 0.2991809 -1.3268270 0.7405166 -0.6171807 -0.2031204 -2.7520895 26 S -1.7079558 -0.0718910 0.5396031 0.2991809 -1.3268270 -0.7405166 0.6171807 0.2031204 -2.7520895 27 S -1.7079558 0.0718910 -0.5396031 -0.2991809 -1.3268270 -0.7405166 -0.6171807 0.2031204 -2.7520895 28 S -1.7079558 0.0718910 0.5396031 -0.2991809 -1.3268270 0.7405166 0.6171807 -0.2031204 -2.7520895 29 S -1.9319103 -0.0707369 0.6204373 -0.0124415 -1.6992485 0.3353089 0.4978860 0.1689376 -2.6130090 30 S -1.9319103 -0.0707369 -0.6204373 -0.0124415 -1.6992485 -0.3353089 -0.4978860 -0.1689376 -2.6130090 31 S -1.9319103 0.0707369 0.6204373 0.0124415 -1.6992485 -0.3353089 0.4978860 -0.1689376 -2.6130090 32 S -1.9319103 0.0707369 -0.6204373 0.0124415 -1.6992485 0.3353089 -0.4978860 0.1689376 -2.6130090 33 S -0.9715254 -0.2297027 -0.1379014 0.1706133 -3.7395956 -0.0380935 -0.0112134 0.0302850 -1.5296504 34 S -0.9715254 -0.2297027 0.1379014 0.1706133 -3.7395956 0.0380935 0.0112134 -0.0302850 -1.5296504 35 S -0.9715254 0.2297027 -0.1379014 -0.1706133 -3.7395956 0.0380935 -0.0112134 -0.0302850 -1.5296504 36 S -0.9715254 0.2297027 0.1379014 -0.1706133 -3.7395956 -0.0380935 0.0112134 0.0302850 -1.5296504 37 S -2.4597337 0.2070411 -0.8972386 -0.1913949 -1.2278764 0.0521675 -0.1962882 0.1501174 -1.6865942 38 S -2.4597337 0.2070411 0.8972386 -0.1913949 -1.2278764 -0.0521675 0.1962882 -0.1501174 -1.6865942 39 S -2.4597337 -0.2070411 -0.8972386 0.1913949 -1.2278764 -0.0521675 -0.1962882 -0.1501174 -1.6865942 40 S -2.1889353 0.0355536 -0.8928115 -0.1822359 -1.6836325 0.1517026 -0.6355981 0.1657755 -2.6842577 41 As 1.2649865 -0.3611267 -0.3365626 -0.2257578 2.4019236 -0.1331706 -0.4201336 -0.0109072 1.7360796 42 As 1.2649865 -0.3611267 0.3365626 -0.2257578 2.4019236 0.1331706 0.4201336 0.0109072 1.7360796 43 As 1.2649865 0.3611267 -0.3365626 0.2257578 2.4019236 0.1331706 -0.4201336 0.0109072 1.7360796 44 As 1.2649865 0.3611267 0.3365626 0.2257578 2.4019236 -0.1331706 0.4201336 -0.0109072 1.7360796 45 As 1.3287058 0.2230953 -0.6546593 0.0929624 2.2515374 0.2773172 -0.2200858 -0.0423496 1.9172182 46 As 1.3287058 0.2230953 0.6546593 0.0929624 2.2515374 -0.2773172 0.2200858 0.0423496 1.9172182 47 As 1.3287058 -0.2230953 -0.6546593 -0.0929624 2.2515374 -0.2773172 -0.2200858 0.0423496 1.9172182 48 As 1.3287058 -0.2230953 0.6546593 -0.0929624 2.2515374 0.2773172 0.2200858 -0.0423496 1.9172182 49 As 0.8554286 -0.1228141 -0.8096418 0.2180382 3.3047304 -1.0034406 -0.7563061 -0.4892784 2.1789576 50 As 0.8554286 -0.1228141 0.8096418 0.2180382 3.3047304 1.0034406 0.7563061 0.4892784 2.1789576 51 As 0.8554286 0.1228141 -0.8096418 -0.2180382 3.3047304 1.0034406 -0.7563061 0.4892784 2.1789576 52 As 0.8554286 0.1228141 0.8096418 -0.2180382 3.3047304 -1.0034406 0.7563061 -0.4892784 2.1789576 53 As 4.8866824 0.0575327 -1.5814634 0.0160941 2.9286618 -0.5126382 -1.4795141 -0.5256962 2.1845050 54 As 4.8866824 0.0575327 1.5814634 0.0160941 2.9286618 0.5126382 1.4795141 0.5256962 2.1845050 55 As 4.8866824 -0.0575327 -1.5814634 -0.0160941 2.9286618 0.5126382 -1.4795141 0.5256962 2.1845050 56 As 4.8866824 -0.0575327 1.5814634 -0.0160941 2.9286618 -0.5126382 1.4795141 -0.5256962 2.1845050 57 Ba 3.0122000 -0.8070270 0.6347740 -0.1112266 2.6725951 -0.2928094 -0.0955874 -0.2484065 2.8650256 58 Ba 3.0122000 -0.8070270 -0.6347740 -0.1112266 2.6725951 0.2928094 0.0955874 0.2484065 2.8650256 59 Ba 3.0122000 0.8070270 0.6347740 0.1112266 2.6725951 0.2928094 -0.0955874 0.2484065 2.8650256 60 Ba 3.0122000 0.8070270 -0.6347740 0.1112266 2.6725951 -0.2928094 0.0955874 -0.2484065 2.8650256 61 Ba 2.8910538 -0.5961312 0.3513083 -0.4044883 2.8700463 -0.1263006 0.3491975 -0.5337683 2.9237922 62 Ba 2.8910538 -0.5961312 -0.3513083 -0.4044883 2.8700463 0.1263006 -0.3491975 0.5337683 2.9237922 63 Ba 2.8910538 0.5961312 0.3513083 0.4044883 2.8700463 0.1263006 0.3491975 0.5337683 2.9237922 64 Ba 2.8910538 0.5961312 -0.3513083 0.4044883 2.8700463 -0.1263006 -0.3491975 -0.5337683 2.9237922 65 Ba 2.7495782 0.5934711 -0.3225510 0.4032391 2.6284590 0.1424578 0.0826735 0.7765255 3.0144336 66 Ba 2.7495782 0.5934711 0.3225510 0.4032391 2.6284590 -0.1424578 -0.0826735 -0.7765255 3.0144336 67 Ba 2.7495782 -0.5934711 -0.3225510 -0.4032391 2.6284590 -0.1424578 0.0826735 -0.7765255 3.0144336 68 Ba 2.7495782 -0.5934711 0.3225510 -0.4032391 2.6284590 0.1424578 -0.0826735 0.7765255 3.0144336 69 Ba 2.7263487 0.6316205 -0.0729894 0.0739547 2.8689603 0.3068975 -0.2537570 0.2394321 3.0270760 70 Ba 2.7263487 0.6316205 0.0729894 0.0739547 2.8689603 -0.3068975 0.2537570 -0.2394321 3.0270760 71 Ba 2.7263487 -0.6316205 -0.0729894 -0.0739547 2.8689603 -0.3068975 -0.2537570 -0.2394321 3.0270760 72 Ba 2.7263487 -0.6316205 0.0729894 -0.0739547 2.8689603 0.3068975 0.2537570 0.2394321 3.0270760 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, 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[ 25, 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[ 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] Computing fc3[ 35, 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[ 41, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, 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[ 65, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, 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[ 129, 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[ 137, 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 (yx) -0.00000000 (yx) 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 06:54:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:54:59]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pca2_1 (29) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 17.226119720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.146767909999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.833777710000001 Atomic positions (fractional): 1 S 0.42615804110775 0.21148133709462 0.47668716050304 32.065 2 S 0.57384195889225 0.78851866290538 0.97668716050305 32.065 3 S 0.92615804110775 0.78851866290538 0.47668716050304 32.065 4 S 0.07384195889225 0.21148133709462 0.97668716050305 32.065 5 S 0.03771395253159 0.95029186423298 0.20646107763032 32.065 6 S 0.96228604746841 0.04970813576702 0.70646107763032 32.065 7 S 0.53771395253159 0.04970813576702 0.20646107763032 32.065 8 S 0.46228604746841 0.95029186423298 0.70646107763032 32.065 9 S 0.28683483544046 0.94474787615416 0.59852109977129 32.065 10 S 0.71316516455954 0.05525212384584 0.09852109977129 32.065 11 S 0.78683483544046 0.05525212384584 0.59852109977129 32.065 12 S 0.21316516455954 0.94474787615416 0.09852109977129 32.065 13 S 0.88268245504030 0.23893932012179 0.15714208435481 32.065 14 S 0.11731754495970 0.76106067987821 0.65714208435482 32.065 15 S 0.38268245504030 0.76106067987821 0.15714208435481 32.065 16 S 0.61731754495970 0.23893932012179 0.65714208435482 32.065 17 S 0.19599387479940 0.24513427240490 0.38122549521242 32.065 18 S 0.13086070791828 0.23484635994343 0.65716746563927 32.065 19 S 0.80400612520060 0.75486572759510 0.88122549521242 32.065 20 S 0.30400612520060 0.24513427240490 0.88122549521242 32.065 21 S 0.00359887192767 0.52005047281512 0.24098689573868 32.065 22 S 0.99640112807233 0.47994952718488 0.74098689573868 32.065 23 S 0.50359887192767 0.47994952718488 0.24098689573868 32.065 24 S 0.49640112807233 0.52005047281512 0.74098689573868 32.065 25 S 0.18082714225799 0.75144406084413 0.35243005549089 32.065 26 S 0.81917285774201 0.24855593915587 0.85243005549089 32.065 27 S 0.68082714225799 0.24855593915587 0.35243005549089 32.065 28 S 0.31917285774201 0.75144406084413 0.85243005549089 32.065 29 S 0.94802622287507 0.25078527532236 0.42965772316878 32.065 30 S 0.05197377712493 0.74921472467764 0.92965772316878 32.065 31 S 0.44802622287507 0.74921472467764 0.42965772316878 32.065 32 S 0.55197377712493 0.25078527532236 0.92965772316878 32.065 33 S 0.24446685487475 0.51094053871122 0.07456780479813 32.065 34 S 0.75553314512525 0.48905946128878 0.57456780479813 32.065 35 S 0.74446685487475 0.48905946128878 0.07456780479813 32.065 36 S 0.25553314512525 0.51094053871122 0.57456780479813 32.065 37 S 0.36913929208171 0.23484635994343 0.15716746563927 32.065 38 S 0.63086070791828 0.76515364005657 0.65716746563927 32.065 39 S 0.86913929208172 0.76515364005657 0.15716746563927 32.065 40 S 0.69599387479940 0.75486572759510 0.38122549521242 32.065 41 As 0.50577793558690 0.27791297905157 0.75148681211466 74.922 42 As 0.49422206441310 0.72208702094843 0.25148681211466 74.922 43 As 0.00577793558690 0.72208702094843 0.75148681211466 74.922 44 As 0.99422206441310 0.27791297905157 0.25148681211466 74.922 45 As 0.24079780044466 0.27110840516766 0.56202035530884 74.922 46 As 0.75920219955534 0.72889159483234 0.06202035530884 74.922 47 As 0.74079780044466 0.72889159483234 0.56202035530884 74.922 48 As 0.25920219955534 0.27110840516766 0.06202035530884 74.922 49 As 0.37000291875203 0.76664530640057 0.67828933893147 74.922 50 As 0.62999708124797 0.23335469359943 0.17828933893147 74.922 51 As 0.87000291875203 0.23335469359943 0.67828933893147 74.922 52 As 0.12999708124797 0.76664530640057 0.17828933893147 74.922 53 As 0.12590427825651 0.13926517170607 0.14223795991182 74.922 54 As 0.87409572174349 0.86073482829393 0.64223795991182 74.922 55 As 0.62590427825651 0.86073482829393 0.14223795991182 74.922 56 As 0.37409572174349 0.13926517170607 0.64223795991182 74.922 57 Ba 0.42701467318036 0.00129607109025 0.97790818069212 137.327 58 Ba 0.57298532681964 0.99870392890975 0.47790818069212 137.327 59 Ba 0.92701467318036 0.99870392890975 0.97790818069212 137.327 60 Ba 0.07298532681964 0.00129607109025 0.47790818069212 137.327 61 Ba 0.17542960571486 0.49984195724738 0.82473228589918 137.327 62 Ba 0.82457039428514 0.50015804275262 0.32473228589918 137.327 63 Ba 0.67542960571486 0.50015804275262 0.82473228589918 137.327 64 Ba 0.32457039428514 0.49984195724738 0.32473228589918 137.327 65 Ba 0.17834928779105 0.98739133653509 0.83304260329962 137.327 66 Ba 0.82165071220895 0.01260866346491 0.33304260329962 137.327 67 Ba 0.67834928779105 0.01260866346491 0.83304260329962 137.327 68 Ba 0.32165071220895 0.98739133653509 0.33304260329962 137.327 69 Ba 0.42441269016830 0.50418044394356 0.99003563153464 137.327 70 Ba 0.57558730983170 0.49581955605644 0.49003563153464 137.327 71 Ba 0.92441269016830 0.49581955605644 0.99003563153464 137.327 72 Ba 0.07558730983170 0.50418044394356 0.49003563153464 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.226119720000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.293535819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.833777710000001 Atomic positions (fractional): 1 S 0.42615804110775 0.10574066854731 0.47668716050304 32.065 > 1 2 S 0.42615804110775 0.60574066854731 0.47668716050304 32.065 > 1 3 S 0.57384195889225 0.39425933145269 0.97668716050305 32.065 > 3 4 S 0.57384195889225 0.89425933145269 0.97668716050305 32.065 > 3 5 S 0.92615804110775 0.39425933145269 0.47668716050304 32.065 > 5 6 S 0.92615804110775 0.89425933145269 0.47668716050304 32.065 > 5 7 S 0.07384195889225 0.10574066854731 0.97668716050305 32.065 > 7 8 S 0.07384195889225 0.60574066854731 0.97668716050305 32.065 > 7 9 S 0.03771395253159 0.47514593211649 0.20646107763032 32.065 > 9 10 S 0.03771395253159 0.97514593211649 0.20646107763032 32.065 > 9 11 S 0.96228604746841 0.02485406788351 0.70646107763032 32.065 > 11 12 S 0.96228604746841 0.52485406788351 0.70646107763032 32.065 > 11 13 S 0.53771395253159 0.02485406788351 0.20646107763032 32.065 > 13 14 S 0.53771395253159 0.52485406788351 0.20646107763032 32.065 > 13 15 S 0.46228604746841 0.47514593211649 0.70646107763032 32.065 > 15 16 S 0.46228604746841 0.97514593211649 0.70646107763032 32.065 > 15 17 S 0.28683483544046 0.47237393807708 0.59852109977129 32.065 > 17 18 S 0.28683483544046 0.97237393807708 0.59852109977129 32.065 > 17 19 S 0.71316516455954 0.02762606192292 0.09852109977129 32.065 > 19 20 S 0.71316516455954 0.52762606192292 0.09852109977129 32.065 > 19 21 S 0.78683483544046 0.02762606192292 0.59852109977129 32.065 > 21 22 S 0.78683483544046 0.52762606192292 0.59852109977129 32.065 > 21 23 S 0.21316516455954 0.47237393807708 0.09852109977129 32.065 > 23 24 S 0.21316516455954 0.97237393807708 0.09852109977129 32.065 > 23 25 S 0.88268245504030 0.11946966006090 0.15714208435481 32.065 > 25 26 S 0.88268245504030 0.61946966006090 0.15714208435481 32.065 > 25 27 S 0.11731754495970 0.38053033993910 0.65714208435482 32.065 > 27 28 S 0.11731754495970 0.88053033993910 0.65714208435482 32.065 > 27 29 S 0.38268245504030 0.38053033993910 0.15714208435481 32.065 > 29 30 S 0.38268245504030 0.88053033993910 0.15714208435481 32.065 > 29 31 S 0.61731754495970 0.11946966006090 0.65714208435482 32.065 > 31 32 S 0.61731754495970 0.61946966006090 0.65714208435482 32.065 > 31 33 S 0.19599387479940 0.12256713620245 0.38122549521242 32.065 > 33 34 S 0.19599387479940 0.62256713620245 0.38122549521242 32.065 > 33 35 S 0.13086070791828 0.11742317997171 0.65716746563927 32.065 > 35 36 S 0.13086070791828 0.61742317997171 0.65716746563927 32.065 > 35 37 S 0.80400612520060 0.37743286379755 0.88122549521242 32.065 > 37 38 S 0.80400612520060 0.87743286379755 0.88122549521242 32.065 > 37 39 S 0.30400612520060 0.12256713620245 0.88122549521242 32.065 > 39 40 S 0.30400612520060 0.62256713620245 0.88122549521242 32.065 > 39 41 S 0.00359887192767 0.26002523640756 0.24098689573868 32.065 > 41 42 S 0.00359887192767 0.76002523640756 0.24098689573868 32.065 > 41 43 S 0.99640112807233 0.23997476359244 0.74098689573868 32.065 > 43 44 S 0.99640112807233 0.73997476359244 0.74098689573868 32.065 > 43 45 S 0.50359887192767 0.23997476359244 0.24098689573868 32.065 > 45 46 S 0.50359887192767 0.73997476359244 0.24098689573868 32.065 > 45 47 S 0.49640112807233 0.26002523640756 0.74098689573868 32.065 > 47 48 S 0.49640112807233 0.76002523640756 0.74098689573868 32.065 > 47 49 S 0.18082714225799 0.37572203042206 0.35243005549089 32.065 > 49 50 S 0.18082714225799 0.87572203042206 0.35243005549089 32.065 > 49 51 S 0.81917285774201 0.12427796957794 0.85243005549089 32.065 > 51 52 S 0.81917285774201 0.62427796957794 0.85243005549089 32.065 > 51 53 S 0.68082714225799 0.12427796957794 0.35243005549089 32.065 > 53 54 S 0.68082714225799 0.62427796957794 0.35243005549089 32.065 > 53 55 S 0.31917285774201 0.37572203042206 0.85243005549089 32.065 > 55 56 S 0.31917285774201 0.87572203042206 0.85243005549089 32.065 > 55 57 S 0.94802622287507 0.12539263766118 0.42965772316878 32.065 > 57 58 S 0.94802622287507 0.62539263766118 0.42965772316878 32.065 > 57 59 S 0.05197377712493 0.37460736233882 0.92965772316878 32.065 > 59 60 S 0.05197377712493 0.87460736233882 0.92965772316878 32.065 > 59 61 S 0.44802622287507 0.37460736233882 0.42965772316878 32.065 > 61 62 S 0.44802622287507 0.87460736233882 0.42965772316878 32.065 > 61 63 S 0.55197377712493 0.12539263766118 0.92965772316878 32.065 > 63 64 S 0.55197377712493 0.62539263766118 0.92965772316878 32.065 > 63 65 S 0.24446685487475 0.25547026935561 0.07456780479813 32.065 > 65 66 S 0.24446685487475 0.75547026935561 0.07456780479813 32.065 > 65 67 S 0.75553314512525 0.24452973064439 0.57456780479813 32.065 > 67 68 S 0.75553314512525 0.74452973064439 0.57456780479813 32.065 > 67 69 S 0.74446685487475 0.24452973064439 0.07456780479813 32.065 > 69 70 S 0.74446685487475 0.74452973064439 0.07456780479813 32.065 > 69 71 S 0.25553314512525 0.25547026935561 0.57456780479813 32.065 > 71 72 S 0.25553314512525 0.75547026935561 0.57456780479813 32.065 > 71 73 S 0.36913929208171 0.11742317997171 0.15716746563927 32.065 > 73 74 S 0.36913929208171 0.61742317997171 0.15716746563927 32.065 > 73 75 S 0.63086070791828 0.38257682002829 0.65716746563927 32.065 > 75 76 S 0.63086070791828 0.88257682002829 0.65716746563927 32.065 > 75 77 S 0.86913929208172 0.38257682002829 0.15716746563927 32.065 > 77 78 S 0.86913929208172 0.88257682002829 0.15716746563927 32.065 > 77 79 S 0.69599387479940 0.37743286379755 0.38122549521242 32.065 > 79 80 S 0.69599387479940 0.87743286379755 0.38122549521242 32.065 > 79 81 As 0.50577793558690 0.13895648952578 0.75148681211466 74.922 > 81 82 As 0.50577793558690 0.63895648952578 0.75148681211466 74.922 > 81 83 As 0.49422206441310 0.36104351047422 0.25148681211466 74.922 > 83 84 As 0.49422206441310 0.86104351047422 0.25148681211466 74.922 > 83 85 As 0.00577793558690 0.36104351047422 0.75148681211466 74.922 > 85 86 As 0.00577793558690 0.86104351047422 0.75148681211466 74.922 > 85 87 As 0.99422206441310 0.13895648952578 0.25148681211466 74.922 > 87 88 As 0.99422206441310 0.63895648952578 0.25148681211466 74.922 > 87 89 As 0.24079780044466 0.13555420258383 0.56202035530884 74.922 > 89 90 As 0.24079780044466 0.63555420258383 0.56202035530884 74.922 > 89 91 As 0.75920219955534 0.36444579741617 0.06202035530884 74.922 > 91 92 As 0.75920219955534 0.86444579741617 0.06202035530884 74.922 > 91 93 As 0.74079780044466 0.36444579741617 0.56202035530884 74.922 > 93 94 As 0.74079780044466 0.86444579741617 0.56202035530884 74.922 > 93 95 As 0.25920219955534 0.13555420258383 0.06202035530884 74.922 > 95 96 As 0.25920219955534 0.63555420258383 0.06202035530884 74.922 > 95 97 As 0.37000291875203 0.38332265320029 0.67828933893147 74.922 > 97 98 As 0.37000291875203 0.88332265320029 0.67828933893147 74.922 > 97 99 As 0.62999708124797 0.11667734679971 0.17828933893147 74.922 > 99 100 As 0.62999708124797 0.61667734679971 0.17828933893147 74.922 > 99 101 As 0.87000291875203 0.11667734679971 0.67828933893147 74.922 > 101 102 As 0.87000291875203 0.61667734679971 0.67828933893147 74.922 > 101 103 As 0.12999708124797 0.38332265320029 0.17828933893147 74.922 > 103 104 As 0.12999708124797 0.88332265320029 0.17828933893147 74.922 > 103 105 As 0.12590427825651 0.06963258585303 0.14223795991182 74.922 > 105 106 As 0.12590427825651 0.56963258585303 0.14223795991182 74.922 > 105 107 As 0.87409572174349 0.43036741414697 0.64223795991182 74.922 > 107 108 As 0.87409572174349 0.93036741414697 0.64223795991182 74.922 > 107 109 As 0.62590427825651 0.43036741414697 0.14223795991182 74.922 > 109 110 As 0.62590427825651 0.93036741414697 0.14223795991182 74.922 > 109 111 As 0.37409572174349 0.06963258585303 0.64223795991182 74.922 > 111 112 As 0.37409572174349 0.56963258585303 0.64223795991182 74.922 > 111 113 Ba 0.42701467318036 0.00064803554512 0.97790818069212 137.327 > 113 114 Ba 0.42701467318036 0.50064803554512 0.97790818069212 137.327 > 113 115 Ba 0.57298532681964 0.49935196445488 0.47790818069212 137.327 > 115 116 Ba 0.57298532681964 0.99935196445488 0.47790818069212 137.327 > 115 117 Ba 0.92701467318036 0.49935196445488 0.97790818069212 137.327 > 117 118 Ba 0.92701467318036 0.99935196445488 0.97790818069212 137.327 > 117 119 Ba 0.07298532681964 0.00064803554512 0.47790818069212 137.327 > 119 120 Ba 0.07298532681964 0.50064803554512 0.47790818069212 137.327 > 119 121 Ba 0.17542960571486 0.24992097862369 0.82473228589918 137.327 > 121 122 Ba 0.17542960571486 0.74992097862369 0.82473228589918 137.327 > 121 123 Ba 0.82457039428514 0.25007902137631 0.32473228589918 137.327 > 123 124 Ba 0.82457039428514 0.75007902137631 0.32473228589918 137.327 > 123 125 Ba 0.67542960571486 0.25007902137631 0.82473228589918 137.327 > 125 126 Ba 0.67542960571486 0.75007902137631 0.82473228589918 137.327 > 125 127 Ba 0.32457039428514 0.24992097862369 0.32473228589918 137.327 > 127 128 Ba 0.32457039428514 0.74992097862369 0.32473228589918 137.327 > 127 129 Ba 0.17834928779105 0.49369566826755 0.83304260329962 137.327 > 129 130 Ba 0.17834928779105 0.99369566826755 0.83304260329962 137.327 > 129 131 Ba 0.82165071220895 0.00630433173245 0.33304260329962 137.327 > 131 132 Ba 0.82165071220895 0.50630433173245 0.33304260329962 137.327 > 131 133 Ba 0.67834928779105 0.00630433173245 0.83304260329962 137.327 > 133 134 Ba 0.67834928779105 0.50630433173245 0.83304260329962 137.327 > 133 135 Ba 0.32165071220895 0.49369566826755 0.33304260329962 137.327 > 135 136 Ba 0.32165071220895 0.99369566826755 0.33304260329962 137.327 > 135 137 Ba 0.42441269016830 0.25209022197178 0.99003563153464 137.327 > 137 138 Ba 0.42441269016830 0.75209022197178 0.99003563153464 137.327 > 137 139 Ba 0.57558730983170 0.24790977802822 0.49003563153464 137.327 > 139 140 Ba 0.57558730983170 0.74790977802822 0.49003563153464 137.327 > 139 141 Ba 0.92441269016830 0.24790977802822 0.99003563153464 137.327 > 141 142 Ba 0.92441269016830 0.74790977802822 0.99003563153464 137.327 > 141 143 Ba 0.07558730983170 0.25209022197178 0.49003563153464 137.327 > 143 144 Ba 0.07558730983170 0.75209022197178 0.49003563153464 137.327 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3234019 0.0000000 0.0000000 0.0000000 7.6853263 0.0000000 0.0000000 0.0000000 6.8500591 -------------------------- Born effective charges -------------------------- 1 S -2.0694431 -0.2086911 0.8260406 -0.0627890 -1.3443431 0.2485031 0.5129792 0.2795451 -2.6615777 2 S -2.0694431 -0.2086911 -0.8260406 -0.0627890 -1.3443431 -0.2485031 -0.5129792 -0.2795451 -2.6615777 3 S -2.0694431 0.2086911 0.8260406 0.0627890 -1.3443431 -0.2485031 0.5129792 -0.2795451 -2.6615777 4 S -2.0694431 0.2086911 -0.8260406 0.0627890 -1.3443431 0.2485031 -0.5129792 0.2795451 -2.6615777 5 S -2.4885042 -1.2297924 0.7123375 0.2549868 -2.8276823 0.2601358 0.3235741 0.8320813 -1.3971566 6 S -2.4885042 -1.2297924 -0.7123375 0.2549868 -2.8276823 -0.2601358 -0.3235741 -0.8320813 -1.3971566 7 S -2.4885042 1.2297924 0.7123375 -0.2549868 -2.8276823 -0.2601358 0.3235741 -0.8320813 -1.3971566 8 S -2.4885042 1.2297924 -0.7123375 -0.2549868 -2.8276823 0.2601358 -0.3235741 0.8320813 -1.3971566 9 S -2.1516788 -1.2275677 -0.5724805 0.1212630 -2.6832238 0.2779481 -0.6335710 0.0041112 -1.5907565 10 S -2.1516788 -1.2275677 0.5724805 0.1212630 -2.6832238 -0.2779481 0.6335710 -0.0041112 -1.5907565 11 S -2.1516788 1.2275677 -0.5724805 -0.1212630 -2.6832238 -0.2779481 -0.6335710 -0.0041112 -1.5907565 12 S -2.1516788 1.2275677 0.5724805 -0.1212630 -2.6832238 0.2779481 0.6335710 0.0041112 -1.5907565 13 S -2.6812586 -0.3865921 -0.6942439 -0.0240142 -1.5341667 -0.1436337 -0.2279637 -0.1650543 -1.5516768 14 S -2.6812586 -0.3865921 0.6942439 -0.0240142 -1.5341667 0.1436337 0.2279637 0.1650543 -1.5516768 15 S -2.6812586 0.3865921 -0.6942439 0.0240142 -1.5341667 0.1436337 -0.2279637 0.1650543 -1.5516768 16 S -2.6812586 0.3865921 0.6942439 0.0240142 -1.5341667 -0.1436337 0.2279637 -0.1650543 -1.5516768 17 S -2.1889353 -0.0355536 -0.8928115 0.1822359 -1.6836325 -0.1517026 -0.6355981 -0.1657755 -2.6842577 18 S -2.4597337 -0.2070411 0.8972386 0.1913949 -1.2278764 0.0521675 0.1962882 0.1501174 -1.6865942 19 S -2.1889353 -0.0355536 0.8928115 0.1822359 -1.6836325 0.1517026 0.6355981 0.1657755 -2.6842577 20 S -2.1889353 0.0355536 0.8928115 -0.1822359 -1.6836325 -0.1517026 0.6355981 -0.1657755 -2.6842577 21 S -1.0640387 0.0369351 0.0398482 -0.2284086 -3.8603180 -0.1454909 -0.2229070 -0.0696636 -1.3803193 22 S -1.0640387 0.0369351 -0.0398482 -0.2284086 -3.8603180 0.1454909 0.2229070 0.0696636 -1.3803193 23 S -1.0640387 -0.0369351 0.0398482 0.2284086 -3.8603180 0.1454909 -0.2229070 0.0696636 -1.3803193 24 S -1.0640387 -0.0369351 -0.0398482 0.2284086 -3.8603180 -0.1454909 0.2229070 -0.0696636 -1.3803193 25 S -1.7079558 -0.0718910 -0.5396031 0.2991809 -1.3268270 0.7405166 -0.6171807 -0.2031204 -2.7520895 26 S -1.7079558 -0.0718910 0.5396031 0.2991809 -1.3268270 -0.7405166 0.6171807 0.2031204 -2.7520895 27 S -1.7079558 0.0718910 -0.5396031 -0.2991809 -1.3268270 -0.7405166 -0.6171807 0.2031204 -2.7520895 28 S -1.7079558 0.0718910 0.5396031 -0.2991809 -1.3268270 0.7405166 0.6171807 -0.2031204 -2.7520895 29 S -1.9319103 -0.0707369 0.6204373 -0.0124415 -1.6992485 0.3353089 0.4978860 0.1689376 -2.6130090 30 S -1.9319103 -0.0707369 -0.6204373 -0.0124415 -1.6992485 -0.3353089 -0.4978860 -0.1689376 -2.6130090 31 S -1.9319103 0.0707369 0.6204373 0.0124415 -1.6992485 -0.3353089 0.4978860 -0.1689376 -2.6130090 32 S -1.9319103 0.0707369 -0.6204373 0.0124415 -1.6992485 0.3353089 -0.4978860 0.1689376 -2.6130090 33 S -0.9715254 -0.2297027 -0.1379014 0.1706133 -3.7395956 -0.0380935 -0.0112134 0.0302850 -1.5296504 34 S -0.9715254 -0.2297027 0.1379014 0.1706133 -3.7395956 0.0380935 0.0112134 -0.0302850 -1.5296504 35 S -0.9715254 0.2297027 -0.1379014 -0.1706133 -3.7395956 0.0380935 -0.0112134 -0.0302850 -1.5296504 36 S -0.9715254 0.2297027 0.1379014 -0.1706133 -3.7395956 -0.0380935 0.0112134 0.0302850 -1.5296504 37 S -2.4597337 0.2070411 -0.8972386 -0.1913949 -1.2278764 0.0521675 -0.1962882 0.1501174 -1.6865942 38 S -2.4597337 0.2070411 0.8972386 -0.1913949 -1.2278764 -0.0521675 0.1962882 -0.1501174 -1.6865942 39 S -2.4597337 -0.2070411 -0.8972386 0.1913949 -1.2278764 -0.0521675 -0.1962882 -0.1501174 -1.6865942 40 S -2.1889353 0.0355536 -0.8928115 -0.1822359 -1.6836325 0.1517026 -0.6355981 0.1657755 -2.6842577 41 As 1.2649865 -0.3611267 -0.3365626 -0.2257578 2.4019236 -0.1331706 -0.4201336 -0.0109072 1.7360796 42 As 1.2649865 -0.3611267 0.3365626 -0.2257578 2.4019236 0.1331706 0.4201336 0.0109072 1.7360796 43 As 1.2649865 0.3611267 -0.3365626 0.2257578 2.4019236 0.1331706 -0.4201336 0.0109072 1.7360796 44 As 1.2649865 0.3611267 0.3365626 0.2257578 2.4019236 -0.1331706 0.4201336 -0.0109072 1.7360796 45 As 1.3287058 0.2230953 -0.6546593 0.0929624 2.2515374 0.2773172 -0.2200858 -0.0423496 1.9172182 46 As 1.3287058 0.2230953 0.6546593 0.0929624 2.2515374 -0.2773172 0.2200858 0.0423496 1.9172182 47 As 1.3287058 -0.2230953 -0.6546593 -0.0929624 2.2515374 -0.2773172 -0.2200858 0.0423496 1.9172182 48 As 1.3287058 -0.2230953 0.6546593 -0.0929624 2.2515374 0.2773172 0.2200858 -0.0423496 1.9172182 49 As 0.8554286 -0.1228141 -0.8096418 0.2180382 3.3047304 -1.0034406 -0.7563061 -0.4892784 2.1789576 50 As 0.8554286 -0.1228141 0.8096418 0.2180382 3.3047304 1.0034406 0.7563061 0.4892784 2.1789576 51 As 0.8554286 0.1228141 -0.8096418 -0.2180382 3.3047304 1.0034406 -0.7563061 0.4892784 2.1789576 52 As 0.8554286 0.1228141 0.8096418 -0.2180382 3.3047304 -1.0034406 0.7563061 -0.4892784 2.1789576 53 As 4.8866824 0.0575327 -1.5814634 0.0160941 2.9286618 -0.5126382 -1.4795141 -0.5256962 2.1845050 54 As 4.8866824 0.0575327 1.5814634 0.0160941 2.9286618 0.5126382 1.4795141 0.5256962 2.1845050 55 As 4.8866824 -0.0575327 -1.5814634 -0.0160941 2.9286618 0.5126382 -1.4795141 0.5256962 2.1845050 56 As 4.8866824 -0.0575327 1.5814634 -0.0160941 2.9286618 -0.5126382 1.4795141 -0.5256962 2.1845050 57 Ba 3.0122000 -0.8070270 0.6347740 -0.1112266 2.6725951 -0.2928094 -0.0955874 -0.2484065 2.8650256 58 Ba 3.0122000 -0.8070270 -0.6347740 -0.1112266 2.6725951 0.2928094 0.0955874 0.2484065 2.8650256 59 Ba 3.0122000 0.8070270 0.6347740 0.1112266 2.6725951 0.2928094 -0.0955874 0.2484065 2.8650256 60 Ba 3.0122000 0.8070270 -0.6347740 0.1112266 2.6725951 -0.2928094 0.0955874 -0.2484065 2.8650256 61 Ba 2.8910538 -0.5961312 0.3513083 -0.4044883 2.8700463 -0.1263006 0.3491975 -0.5337683 2.9237922 62 Ba 2.8910538 -0.5961312 -0.3513083 -0.4044883 2.8700463 0.1263006 -0.3491975 0.5337683 2.9237922 63 Ba 2.8910538 0.5961312 0.3513083 0.4044883 2.8700463 0.1263006 0.3491975 0.5337683 2.9237922 64 Ba 2.8910538 0.5961312 -0.3513083 0.4044883 2.8700463 -0.1263006 -0.3491975 -0.5337683 2.9237922 65 Ba 2.7495782 0.5934711 -0.3225510 0.4032391 2.6284590 0.1424578 0.0826735 0.7765255 3.0144336 66 Ba 2.7495782 0.5934711 0.3225510 0.4032391 2.6284590 -0.1424578 -0.0826735 -0.7765255 3.0144336 67 Ba 2.7495782 -0.5934711 -0.3225510 -0.4032391 2.6284590 -0.1424578 0.0826735 -0.7765255 3.0144336 68 Ba 2.7495782 -0.5934711 0.3225510 -0.4032391 2.6284590 0.1424578 -0.0826735 0.7765255 3.0144336 69 Ba 2.7263487 0.6316205 -0.0729894 0.0739547 2.8689603 0.3068975 -0.2537570 0.2394321 3.0270760 70 Ba 2.7263487 0.6316205 0.0729894 0.0739547 2.8689603 -0.3068975 0.2537570 -0.2394321 3.0270760 71 Ba 2.7263487 -0.6316205 -0.0729894 -0.0739547 2.8689603 -0.3068975 -0.2537570 -0.2394321 3.0270760 72 Ba 2.7263487 -0.6316205 0.0729894 -0.0739547 2.8689603 0.3068975 0.2537570 0.2394321 3.0270760 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 291, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 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 1.053 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.703 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 -0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.332 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.440 ( 0.000 0.000 0.000) 0.000 4.496 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.005 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.364 ( 0.000 0.000 0.000) 0.000 5.389 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.138 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 6.201 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.253 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 6.338 ( 0.000 0.000 0.000) 0.000 6.340 ( 0.000 0.000 0.000) 0.000 6.426 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.507 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.558 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.813 ( 0.000 0.000 0.000) 0.000 6.897 ( 0.000 0.000 0.000) 0.000 7.003 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.054 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.144 ( 0.000 0.000 0.000) 0.000 7.180 ( 0.000 0.000 0.000) 0.000 7.188 ( 0.000 0.000 0.000) 0.000 7.633 ( 0.000 0.000 0.000) 0.000 7.670 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 8.506 ( 0.000 0.000 0.000) 0.000 8.546 ( 0.000 0.000 0.000) 0.000 8.749 ( 0.000 0.000 0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 9.077 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 9.177 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 0.000 0.000) 0.000 9.236 ( 0.000 0.000 0.000) 0.000 9.292 ( 0.000 0.000 0.000) 0.000 9.337 ( 0.000 0.000 0.000) 0.000 9.358 ( 0.000 0.000 0.000) 0.000 9.846 ( 0.000 0.000 0.000) 0.000 9.846 ( 0.000 0.000 0.000) 0.000 9.860 ( 0.000 0.000 0.000) 0.000 9.861 ( 0.000 0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.142 ( 0.000 0.000 0.000) 0.000 10.154 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 10.254 ( 0.000 0.000 0.000) 0.000 10.312 ( 0.000 0.000 0.000) 0.000 10.374 ( 0.000 0.000 0.000) 0.000 10.420 ( 0.000 0.000 0.000) 0.000 10.616 ( 0.000 0.000 0.000) 0.000 10.666 ( 0.000 0.000 0.000) 0.000 10.706 ( 0.000 0.000 0.000) 0.000 10.737 ( 0.000 0.000 0.000) 0.000 10.870 ( 0.000 0.000 0.000) 0.000 10.973 ( 0.000 0.000 0.000) 0.000 10.986 ( 0.000 0.000 0.000) 0.000 11.025 ( 0.000 0.000 0.000) 0.000 11.052 ( 0.000 0.000 0.000) 0.000 11.063 ( 0.000 0.000 0.000) 0.000 11.126 ( 0.000 0.000 0.000) 0.000 11.164 ( 0.000 0.000 0.000) 0.000 11.243 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.258 ( 0.000 0.000 0.000) 0.000 11.261 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 20.197 0.000 0.000) 20.197 0.422 ( 20.994 0.000 0.000) 20.994 0.585 ( 26.600 0.000 0.000) 26.600 0.769 ( -17.946 0.000 0.000) 17.946 0.833 ( -15.152 0.000 0.000) 15.152 1.112 ( -16.786 0.000 0.000) 16.786 1.316 ( 2.869 0.000 0.000) 2.869 1.353 ( -4.019 0.000 0.000) 4.019 1.375 ( 3.451 0.000 0.000) 3.451 1.438 ( -6.116 0.000 0.000) 6.116 1.498 ( 2.895 0.000 0.000) 2.895 1.508 ( -1.319 0.000 0.000) 1.319 1.518 ( 1.800 0.000 0.000) 1.800 1.551 ( 2.624 0.000 0.000) 2.624 1.559 ( 0.244 0.000 0.000) 0.244 1.606 ( -2.225 0.000 0.000) 2.225 1.653 ( 0.005 0.000 0.000) 0.005 1.667 ( -2.558 0.000 0.000) 2.558 1.725 ( -2.378 0.000 0.000) 2.378 1.737 ( -3.125 0.000 0.000) 3.125 1.806 ( 0.707 0.000 0.000) 0.707 1.817 ( 0.220 0.000 0.000) 0.220 1.840 ( 4.120 0.000 0.000) 4.120 1.868 ( 5.793 0.000 0.000) 5.793 1.884 ( 1.110 0.000 0.000) 1.110 1.901 ( 0.404 0.000 0.000) 0.404 1.923 ( 2.642 0.000 0.000) 2.642 1.935 ( 1.863 0.000 0.000) 1.863 1.975 ( -1.744 0.000 0.000) 1.744 1.984 ( -2.364 0.000 0.000) 2.364 2.003 ( 0.539 0.000 0.000) 0.539 2.028 ( -2.955 0.000 0.000) 2.955 2.076 ( 2.367 0.000 0.000) 2.367 2.089 ( 2.920 0.000 0.000) 2.920 2.143 ( 0.658 0.000 0.000) 0.658 2.177 ( 0.924 0.000 0.000) 0.924 2.182 ( -2.105 0.000 0.000) 2.105 2.214 ( -3.181 0.000 0.000) 3.181 2.236 ( 2.986 0.000 0.000) 2.986 2.263 ( -1.147 0.000 0.000) 1.147 2.264 ( 1.401 0.000 0.000) 1.401 2.278 ( 0.975 0.000 0.000) 0.975 2.307 ( 2.304 0.000 0.000) 2.304 2.335 ( -2.499 0.000 0.000) 2.499 2.353 ( 3.047 0.000 0.000) 3.047 2.390 ( -0.413 0.000 0.000) 0.413 2.432 ( -2.573 0.000 0.000) 2.573 2.433 ( 0.529 0.000 0.000) 0.529 2.442 ( 0.983 0.000 0.000) 0.983 2.460 ( -1.025 0.000 0.000) 1.025 2.488 ( -1.210 0.000 0.000) 1.210 2.491 ( -1.941 0.000 0.000) 1.941 2.515 ( 2.078 0.000 0.000) 2.078 2.568 ( -2.072 0.000 0.000) 2.072 2.608 ( 1.642 0.000 0.000) 1.642 2.614 ( 2.714 0.000 0.000) 2.714 2.650 ( -1.447 0.000 0.000) 1.447 2.651 ( 2.731 0.000 0.000) 2.731 2.698 ( 0.565 0.000 0.000) 0.565 2.708 ( -0.485 0.000 0.000) 0.485 2.740 ( -1.616 0.000 0.000) 1.616 2.756 ( -3.988 0.000 0.000) 3.988 2.842 ( 0.891 0.000 0.000) 0.891 2.876 ( 0.557 0.000 0.000) 0.557 2.890 ( -0.556 0.000 0.000) 0.556 2.914 ( -4.600 0.000 0.000) 4.600 2.940 ( 2.329 0.000 0.000) 2.329 2.965 ( 2.163 0.000 0.000) 2.163 2.984 ( 3.266 0.000 0.000) 3.266 3.022 ( 0.183 0.000 0.000) 0.183 3.050 ( -2.434 0.000 0.000) 2.434 3.077 ( -3.784 0.000 0.000) 3.784 3.112 ( 0.719 0.000 0.000) 0.719 3.125 ( -0.329 0.000 0.000) 0.329 3.137 ( 0.298 0.000 0.000) 0.298 3.148 ( -0.530 0.000 0.000) 0.530 3.194 ( 0.379 0.000 0.000) 0.379 3.212 ( -0.448 0.000 0.000) 0.448 3.242 ( 0.695 0.000 0.000) 0.695 3.257 ( -0.009 0.000 0.000) 0.009 3.330 ( 1.533 0.000 0.000) 1.533 3.342 ( 0.205 0.000 0.000) 0.205 3.390 ( 0.515 0.000 0.000) 0.515 3.410 ( -1.119 0.000 0.000) 1.119 3.654 ( 0.233 0.000 0.000) 0.233 3.663 ( -0.652 0.000 0.000) 0.652 3.775 ( 1.162 0.000 0.000) 1.162 3.800 ( 2.402 0.000 0.000) 2.402 3.806 ( -1.885 0.000 0.000) 1.885 3.838 ( 1.724 0.000 0.000) 1.724 3.840 ( -1.066 0.000 0.000) 1.066 3.860 ( -0.716 0.000 0.000) 0.716 4.007 ( -0.790 0.000 0.000) 0.790 4.011 ( 1.632 0.000 0.000) 1.632 4.011 ( -1.562 0.000 0.000) 1.562 4.050 ( -1.734 0.000 0.000) 1.734 4.074 ( 0.498 0.000 0.000) 0.498 4.077 ( 0.281 0.000 0.000) 0.281 4.095 ( 0.231 0.000 0.000) 0.231 4.109 ( -1.044 0.000 0.000) 1.044 4.132 ( 2.721 0.000 0.000) 2.721 4.176 ( -1.515 0.000 0.000) 1.515 4.202 ( 0.777 0.000 0.000) 0.777 4.217 ( -0.684 0.000 0.000) 0.684 4.307 ( 0.210 0.000 0.000) 0.210 4.313 ( -0.533 0.000 0.000) 0.533 4.329 ( 1.064 0.000 0.000) 1.064 4.344 ( 0.044 0.000 0.000) 0.044 4.400 ( 0.418 0.000 0.000) 0.418 4.416 ( -1.411 0.000 0.000) 1.411 4.522 ( 1.559 0.000 0.000) 1.559 4.552 ( -1.395 0.000 0.000) 1.395 4.591 ( 1.387 0.000 0.000) 1.387 4.598 ( 0.438 0.000 0.000) 0.438 4.646 ( 1.048 0.000 0.000) 1.048 4.675 ( -1.513 0.000 0.000) 1.513 4.704 ( 0.195 0.000 0.000) 0.195 4.710 ( -0.235 0.000 0.000) 0.235 4.848 ( -0.065 0.000 0.000) 0.065 4.851 ( -0.191 0.000 0.000) 0.191 4.871 ( 0.698 0.000 0.000) 0.698 4.883 ( -0.174 0.000 0.000) 0.174 4.928 ( 0.142 0.000 0.000) 0.142 4.940 ( -1.007 0.000 0.000) 1.007 4.976 ( 0.156 0.000 0.000) 0.156 4.980 ( -0.339 0.000 0.000) 0.339 5.020 ( 1.067 0.000 0.000) 1.067 5.042 ( -1.114 0.000 0.000) 1.114 5.357 ( 0.548 0.000 0.000) 0.548 5.374 ( -1.116 0.000 0.000) 1.116 5.493 ( 0.617 0.000 0.000) 0.617 5.497 ( 0.469 0.000 0.000) 0.469 5.607 ( -0.041 0.000 0.000) 0.041 5.618 ( -0.902 0.000 0.000) 0.902 5.630 ( 0.433 0.000 0.000) 0.433 5.634 ( 0.032 0.000 0.000) 0.032 5.878 ( 1.288 0.000 0.000) 1.288 5.894 ( -0.085 0.000 0.000) 0.085 5.992 ( -0.120 0.000 0.000) 0.120 6.004 ( -1.093 0.000 0.000) 1.093 6.099 ( 0.473 0.000 0.000) 0.473 6.100 ( 0.337 0.000 0.000) 0.337 6.148 ( 0.774 0.000 0.000) 0.774 6.161 ( -0.390 0.000 0.000) 0.390 6.185 ( -0.224 0.000 0.000) 0.224 6.188 ( -0.619 0.000 0.000) 0.619 6.235 ( 0.652 0.000 0.000) 0.652 6.246 ( -0.536 0.000 0.000) 0.536 6.288 ( 1.314 0.000 0.000) 1.314 6.292 ( -0.014 0.000 0.000) 0.014 6.293 ( 0.033 0.000 0.000) 0.033 6.319 ( -1.559 0.000 0.000) 1.559 6.388 ( 1.342 0.000 0.000) 1.342 6.415 ( -1.174 0.000 0.000) 1.174 6.505 ( 0.361 0.000 0.000) 0.361 6.509 ( 0.014 0.000 0.000) 0.014 6.569 ( 1.362 0.000 0.000) 1.362 6.571 ( 1.010 0.000 0.000) 1.010 6.643 ( -1.042 0.000 0.000) 1.042 6.652 ( -2.324 0.000 0.000) 2.324 6.781 ( 1.369 0.000 0.000) 1.369 6.801 ( -0.923 0.000 0.000) 0.923 6.861 ( 1.764 0.000 0.000) 1.764 6.890 ( -0.912 0.000 0.000) 0.912 7.012 ( 0.792 0.000 0.000) 0.792 7.025 ( 0.338 0.000 0.000) 0.338 7.030 ( -0.000 0.000 0.000) 0.000 7.047 ( -0.783 0.000 0.000) 0.783 7.139 ( 0.168 0.000 0.000) 0.168 7.143 ( -0.143 0.000 0.000) 0.143 7.175 ( -0.234 0.000 0.000) 0.234 7.180 ( -0.612 0.000 0.000) 0.612 7.634 ( 0.257 0.000 0.000) 0.257 7.648 ( -1.272 0.000 0.000) 1.272 7.800 ( 3.445 0.000 0.000) 3.445 7.860 ( -2.380 0.000 0.000) 2.380 8.587 ( 3.970 0.000 0.000) 3.970 8.681 ( -5.115 0.000 0.000) 5.115 8.860 ( 2.175 0.000 0.000) 2.175 8.892 ( -1.101 0.000 0.000) 1.101 9.086 ( 0.890 0.000 0.000) 0.890 9.107 ( -1.060 0.000 0.000) 1.060 9.181 ( 0.375 0.000 0.000) 0.375 9.191 ( -0.700 0.000 0.000) 0.700 9.255 ( 1.467 0.000 0.000) 1.467 9.281 ( -1.058 0.000 0.000) 1.058 9.359 ( 0.139 0.000 0.000) 0.139 9.362 ( -0.127 0.000 0.000) 0.127 9.848 ( 0.142 0.000 0.000) 0.142 9.850 ( -0.110 0.000 0.000) 0.110 9.860 ( 0.041 0.000 0.000) 0.041 9.861 ( 0.009 0.000 0.000) 0.009 10.117 ( -0.137 0.000 0.000) 0.137 10.122 ( -0.766 0.000 0.000) 0.766 10.186 ( 2.018 0.000 0.000) 2.018 10.223 ( -1.682 0.000 0.000) 1.682 10.276 ( 1.302 0.000 0.000) 1.302 10.300 ( -1.073 0.000 0.000) 1.073 10.411 ( 0.487 0.000 0.000) 0.487 10.419 ( -0.225 0.000 0.000) 0.225 10.638 ( 2.340 0.000 0.000) 2.340 10.679 ( 1.106 0.000 0.000) 1.106 10.693 ( -1.827 0.000 0.000) 1.827 10.708 ( -2.814 0.000 0.000) 2.814 10.905 ( 2.384 0.000 0.000) 2.384 10.945 ( -1.749 0.000 0.000) 1.749 11.017 ( 1.765 0.000 0.000) 1.765 11.043 ( -0.913 0.000 0.000) 0.913 11.076 ( 1.282 0.000 0.000) 1.282 11.106 ( -1.661 0.000 0.000) 1.661 11.168 ( 0.262 0.000 0.000) 0.262 11.174 ( -0.337 0.000 0.000) 0.337 11.253 ( 0.778 0.000 0.000) 0.778 11.259 ( 0.060 0.000 0.000) 0.060 11.262 ( 0.166 0.000 0.000) 0.166 11.275 ( -0.905 0.000 0.000) 0.905 ======================= Grid point 3 (3/18) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 0.000 20.083 0.000) 20.083 0.468 ( 0.000 19.316 0.000) 19.316 0.668 ( 0.000 29.053 0.000) 29.053 1.012 ( 0.000 -1.722 0.000) 1.722 1.037 ( 0.000 0.784 0.000) 0.784 1.186 ( 0.000 4.173 0.000) 4.173 1.247 ( 0.000 2.112 0.000) 2.112 1.334 ( 0.000 3.091 0.000) 3.091 1.389 ( 0.000 -5.909 0.000) 5.909 1.432 ( 0.000 -5.612 0.000) 5.612 1.473 ( 0.000 -3.943 0.000) 3.943 1.475 ( 0.000 -1.793 0.000) 1.793 1.508 ( 0.000 -3.805 0.000) 3.805 1.589 ( 0.000 -0.931 0.000) 0.931 1.589 ( 0.000 0.849 0.000) 0.849 1.646 ( 0.000 0.659 0.000) 0.659 1.652 ( 0.000 -5.176 0.000) 5.176 1.680 ( 0.000 -2.370 0.000) 2.370 1.696 ( 0.000 -1.441 0.000) 1.441 1.739 ( 0.000 -0.347 0.000) 0.347 1.753 ( 0.000 -1.948 0.000) 1.948 1.792 ( 0.000 5.228 0.000) 5.228 1.833 ( 0.000 0.972 0.000) 0.972 1.846 ( 0.000 -0.355 0.000) 0.355 1.862 ( 0.000 0.498 0.000) 0.498 1.877 ( 0.000 0.307 0.000) 0.307 1.897 ( 0.000 4.575 0.000) 4.575 1.903 ( 0.000 -0.457 0.000) 0.457 1.947 ( 0.000 0.534 0.000) 0.534 2.006 ( 0.000 2.324 0.000) 2.324 2.053 ( 0.000 2.124 0.000) 2.124 2.060 ( 0.000 0.814 0.000) 0.814 2.102 ( 0.000 3.565 0.000) 3.565 2.134 ( 0.000 -1.703 0.000) 1.703 2.143 ( 0.000 0.221 0.000) 0.221 2.160 ( 0.000 1.226 0.000) 1.226 2.164 ( 0.000 3.231 0.000) 3.231 2.198 ( 0.000 0.243 0.000) 0.243 2.257 ( 0.000 0.564 0.000) 0.564 2.261 ( 0.000 1.535 0.000) 1.535 2.272 ( 0.000 -0.153 0.000) 0.153 2.291 ( 0.000 1.838 0.000) 1.838 2.310 ( 0.000 1.404 0.000) 1.404 2.324 ( 0.000 1.687 0.000) 1.687 2.361 ( 0.000 1.126 0.000) 1.126 2.383 ( 0.000 -3.351 0.000) 3.351 2.385 ( 0.000 -0.585 0.000) 0.585 2.401 ( 0.000 1.768 0.000) 1.768 2.431 ( 0.000 0.750 0.000) 0.750 2.434 ( 0.000 -0.051 0.000) 0.051 2.493 ( 0.000 -0.073 0.000) 0.073 2.508 ( 0.000 0.742 0.000) 0.742 2.550 ( 0.000 1.617 0.000) 1.617 2.554 ( 0.000 -0.492 0.000) 0.492 2.566 ( 0.000 0.048 0.000) 0.048 2.590 ( 0.000 0.182 0.000) 0.182 2.633 ( 0.000 1.762 0.000) 1.762 2.708 ( 0.000 1.159 0.000) 1.159 2.721 ( 0.000 2.762 0.000) 2.762 2.726 ( 0.000 1.579 0.000) 1.579 2.787 ( 0.000 -0.723 0.000) 0.723 2.809 ( 0.000 -0.368 0.000) 0.368 2.834 ( 0.000 -0.780 0.000) 0.780 2.866 ( 0.000 0.434 0.000) 0.434 2.876 ( 0.000 -1.598 0.000) 1.598 2.899 ( 0.000 -1.069 0.000) 1.069 2.916 ( 0.000 -0.479 0.000) 0.479 2.932 ( 0.000 -0.018 0.000) 0.018 2.979 ( 0.000 -3.343 0.000) 3.343 3.001 ( 0.000 -3.736 0.000) 3.736 3.044 ( 0.000 -0.177 0.000) 0.177 3.055 ( 0.000 -3.271 0.000) 3.271 3.123 ( 0.000 -0.859 0.000) 0.859 3.128 ( 0.000 0.001 0.000) 0.001 3.143 ( 0.000 0.712 0.000) 0.712 3.156 ( 0.000 0.785 0.000) 0.785 3.179 ( 0.000 1.451 0.000) 1.451 3.203 ( 0.000 -3.297 0.000) 3.297 3.237 ( 0.000 1.455 0.000) 1.455 3.279 ( 0.000 0.319 0.000) 0.319 3.296 ( 0.000 -0.414 0.000) 0.414 3.331 ( 0.000 -0.461 0.000) 0.461 3.353 ( 0.000 -1.971 0.000) 1.971 3.396 ( 0.000 -1.329 0.000) 1.329 3.616 ( 0.000 -1.991 0.000) 1.991 3.658 ( 0.000 -2.156 0.000) 2.156 3.661 ( 0.000 0.256 0.000) 0.256 3.747 ( 0.000 -0.973 0.000) 0.973 3.795 ( 0.000 0.288 0.000) 0.288 3.840 ( 0.000 -2.918 0.000) 2.918 3.842 ( 0.000 -1.243 0.000) 1.243 3.854 ( 0.000 -2.299 0.000) 2.299 3.910 ( 0.000 -2.532 0.000) 2.532 3.971 ( 0.000 -1.503 0.000) 1.503 3.995 ( 0.000 -3.659 0.000) 3.659 4.016 ( 0.000 -1.398 0.000) 1.398 4.044 ( 0.000 1.373 0.000) 1.373 4.082 ( 0.000 0.689 0.000) 0.689 4.087 ( 0.000 0.607 0.000) 0.607 4.119 ( 0.000 1.090 0.000) 1.090 4.123 ( 0.000 1.803 0.000) 1.803 4.229 ( 0.000 0.756 0.000) 0.756 4.244 ( 0.000 3.535 0.000) 3.535 4.281 ( 0.000 -0.455 0.000) 0.455 4.318 ( 0.000 0.989 0.000) 0.989 4.334 ( 0.000 -0.185 0.000) 0.185 4.349 ( 0.000 1.943 0.000) 1.943 4.357 ( 0.000 -1.284 0.000) 1.284 4.435 ( 0.000 0.916 0.000) 0.916 4.485 ( 0.000 -0.875 0.000) 0.875 4.503 ( 0.000 2.984 0.000) 2.984 4.557 ( 0.000 -0.808 0.000) 0.808 4.569 ( 0.000 -0.569 0.000) 0.569 4.578 ( 0.000 -1.273 0.000) 1.273 4.623 ( 0.000 -1.127 0.000) 1.127 4.624 ( 0.000 -3.593 0.000) 3.593 4.690 ( 0.000 -1.470 0.000) 1.470 4.706 ( 0.000 -0.582 0.000) 0.582 4.849 ( 0.000 -0.330 0.000) 0.330 4.850 ( 0.000 -0.159 0.000) 0.159 4.853 ( 0.000 0.046 0.000) 0.046 4.892 ( 0.000 -0.037 0.000) 0.037 4.918 ( 0.000 0.694 0.000) 0.694 4.953 ( 0.000 1.390 0.000) 1.390 4.978 ( 0.000 1.906 0.000) 1.906 5.011 ( 0.000 0.879 0.000) 0.879 5.034 ( 0.000 0.764 0.000) 0.764 5.068 ( 0.000 1.925 0.000) 1.925 5.351 ( 0.000 -0.877 0.000) 0.877 5.365 ( 0.000 1.082 0.000) 1.082 5.379 ( 0.000 -0.828 0.000) 0.828 5.467 ( 0.000 -1.568 0.000) 1.568 5.552 ( 0.000 -1.391 0.000) 1.391 5.594 ( 0.000 -1.184 0.000) 1.184 5.619 ( 0.000 0.032 0.000) 0.032 5.642 ( 0.000 -0.043 0.000) 0.043 5.893 ( 0.000 2.369 0.000) 2.369 5.895 ( 0.000 0.419 0.000) 0.419 5.987 ( 0.000 0.201 0.000) 0.201 6.002 ( 0.000 -0.302 0.000) 0.302 6.098 ( 0.000 0.516 0.000) 0.516 6.100 ( 0.000 0.715 0.000) 0.715 6.155 ( 0.000 0.949 0.000) 0.949 6.161 ( 0.000 -0.282 0.000) 0.282 6.203 ( 0.000 0.076 0.000) 0.076 6.219 ( 0.000 0.432 0.000) 0.432 6.229 ( 0.000 -0.114 0.000) 0.114 6.255 ( 0.000 0.882 0.000) 0.882 6.271 ( 0.000 -0.815 0.000) 0.815 6.316 ( 0.000 2.561 0.000) 2.561 6.324 ( 0.000 -0.861 0.000) 0.861 6.350 ( 0.000 0.775 0.000) 0.775 6.389 ( 0.000 3.695 0.000) 3.695 6.416 ( 0.000 -0.565 0.000) 0.565 6.522 ( 0.000 1.992 0.000) 1.992 6.537 ( 0.000 -0.618 0.000) 0.618 6.555 ( 0.000 3.093 0.000) 3.093 6.577 ( 0.000 2.843 0.000) 2.843 6.662 ( 0.000 0.154 0.000) 0.154 6.672 ( 0.000 2.097 0.000) 2.097 6.762 ( 0.000 0.356 0.000) 0.356 6.776 ( 0.000 -0.893 0.000) 0.893 6.812 ( 0.000 -0.219 0.000) 0.219 6.907 ( 0.000 0.270 0.000) 0.270 6.985 ( 0.000 -0.791 0.000) 0.791 7.003 ( 0.000 -0.840 0.000) 0.840 7.053 ( 0.000 0.176 0.000) 0.176 7.053 ( 0.000 -0.380 0.000) 0.380 7.114 ( 0.000 1.026 0.000) 1.026 7.155 ( 0.000 -2.188 0.000) 2.188 7.170 ( 0.000 -0.931 0.000) 0.931 7.183 ( 0.000 -0.888 0.000) 0.888 7.664 ( 0.000 2.651 0.000) 2.651 7.708 ( 0.000 2.765 0.000) 2.765 7.782 ( 0.000 2.395 0.000) 2.395 8.409 ( 0.000 -3.797 0.000) 3.797 8.484 ( 0.000 -1.727 0.000) 1.727 8.527 ( 0.000 -1.525 0.000) 1.525 8.712 ( 0.000 -8.598 0.000) 8.598 8.728 ( 0.000 -3.752 0.000) 3.752 9.104 ( 0.000 2.260 0.000) 2.260 9.193 ( 0.000 1.248 0.000) 1.248 9.203 ( 0.000 1.175 0.000) 1.175 9.217 ( 0.000 -0.239 0.000) 0.239 9.230 ( 0.000 -0.463 0.000) 0.463 9.330 ( 0.000 -2.362 0.000) 2.362 9.337 ( 0.000 0.105 0.000) 0.105 9.358 ( 0.000 0.042 0.000) 0.042 9.846 ( 0.000 -0.025 0.000) 0.025 9.862 ( 0.000 0.084 0.000) 0.084 9.867 ( 0.000 0.518 0.000) 0.518 9.869 ( 0.000 -0.082 0.000) 0.082 10.110 ( 0.000 -0.937 0.000) 0.937 10.150 ( 0.000 -0.158 0.000) 0.158 10.160 ( 0.000 0.512 0.000) 0.512 10.227 ( 0.000 -1.142 0.000) 1.142 10.249 ( 0.000 -0.445 0.000) 0.445 10.296 ( 0.000 -1.235 0.000) 1.235 10.345 ( 0.000 -2.342 0.000) 2.342 10.382 ( 0.000 -2.848 0.000) 2.848 10.583 ( 0.000 -2.087 0.000) 2.087 10.655 ( 0.000 -1.261 0.000) 1.261 10.684 ( 0.000 -3.708 0.000) 3.708 10.695 ( 0.000 -1.018 0.000) 1.018 10.898 ( 0.000 1.624 0.000) 1.624 10.961 ( 0.000 -1.828 0.000) 1.828 10.968 ( 0.000 -0.873 0.000) 0.873 11.012 ( 0.000 -1.115 0.000) 1.115 11.056 ( 0.000 0.340 0.000) 0.340 11.081 ( 0.000 1.240 0.000) 1.240 11.171 ( 0.000 -0.899 0.000) 0.899 11.188 ( 0.000 0.932 0.000) 0.932 11.260 ( 0.000 3.570 0.000) 3.570 11.318 ( 0.000 4.048 0.000) 4.048 11.323 ( 0.000 4.130 0.000) 4.130 11.594 ( 0.000 -0.974 0.000) 0.974 ======================= Grid point 4 (4/18) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 7.599 13.784 0.000) 15.740 0.595 ( 12.239 14.307 0.000) 18.828 0.712 ( -16.285 1.778 0.000) 16.382 0.872 ( -13.696 8.355 0.000) 16.043 0.996 ( 18.951 19.201 0.000) 26.978 1.273 ( 2.978 3.857 0.000) 4.872 1.332 ( -4.137 1.311 0.000) 4.339 1.364 ( 1.193 -1.415 0.000) 1.850 1.394 ( -0.465 -0.210 0.000) 0.511 1.435 ( -4.823 1.248 0.000) 4.982 1.456 ( 4.171 -3.158 0.000) 5.232 1.467 ( 0.013 -1.320 0.000) 1.320 1.495 ( 0.287 -2.097 0.000) 2.117 1.544 ( -1.046 1.072 0.000) 1.498 1.549 ( -2.150 -1.049 0.000) 2.392 1.577 ( -3.324 -0.755 0.000) 3.409 1.655 ( 0.400 -2.646 0.000) 2.676 1.672 ( -0.482 -2.682 0.000) 2.725 1.682 ( -0.961 -0.688 0.000) 1.181 1.694 ( -2.440 -0.633 0.000) 2.521 1.767 ( -1.108 -3.515 0.000) 3.685 1.774 ( -2.160 0.178 0.000) 2.167 1.801 ( 0.993 -1.846 0.000) 2.096 1.834 ( -1.147 -2.650 0.000) 2.888 1.877 ( 5.311 2.435 0.000) 5.842 1.910 ( 1.619 0.417 0.000) 1.672 1.934 ( 0.586 -0.325 0.000) 0.670 1.944 ( 3.294 0.730 0.000) 3.374 1.982 ( -1.860 -0.609 0.000) 1.958 2.006 ( -3.804 1.186 0.000) 3.984 2.020 ( 2.099 1.716 0.000) 2.711 2.070 ( -0.463 1.051 0.000) 1.148 2.081 ( -0.887 1.403 0.000) 1.660 2.113 ( -1.521 -0.315 0.000) 1.553 2.147 ( 3.202 1.168 0.000) 3.408 2.172 ( 1.183 1.487 0.000) 1.900 2.189 ( -0.556 1.380 0.000) 1.488 2.212 ( -2.463 0.460 0.000) 2.505 2.224 ( 0.490 -0.581 0.000) 0.760 2.258 ( -1.703 -0.125 0.000) 1.707 2.281 ( 1.186 1.023 0.000) 1.566 2.298 ( 0.927 0.098 0.000) 0.932 2.318 ( 0.838 -1.212 0.000) 1.474 2.334 ( 0.317 -0.521 0.000) 0.610 2.380 ( 1.650 1.202 0.000) 2.041 2.393 ( 0.808 -0.080 0.000) 0.812 2.412 ( 1.086 0.633 0.000) 1.257 2.424 ( -0.798 0.988 0.000) 1.270 2.431 ( 1.419 1.624 0.000) 2.157 2.448 ( 0.561 0.338 0.000) 0.655 2.466 ( -1.290 -0.657 0.000) 1.448 2.491 ( -2.333 -0.097 0.000) 2.335 2.504 ( 0.707 -0.730 0.000) 1.017 2.551 ( -2.189 -0.151 0.000) 2.194 2.600 ( 2.399 -0.470 0.000) 2.444 2.626 ( 1.419 0.099 0.000) 1.422 2.658 ( 2.182 1.958 0.000) 2.932 2.697 ( -1.933 2.525 0.000) 3.180 2.717 ( 0.985 1.769 0.000) 2.025 2.735 ( 0.400 1.255 0.000) 1.317 2.754 ( -1.073 0.808 0.000) 1.343 2.774 ( -2.726 1.206 0.000) 2.981 2.850 ( 1.337 -0.693 0.000) 1.506 2.868 ( 1.839 -0.003 0.000) 1.839 2.884 ( -1.299 -0.461 0.000) 1.378 2.922 ( 1.395 -1.671 0.000) 2.177 2.926 ( -3.449 -0.742 0.000) 3.527 2.943 ( 3.824 -3.313 0.000) 5.059 2.960 ( -0.163 0.266 0.000) 0.312 3.010 ( -0.504 -3.469 0.000) 3.506 3.018 ( -1.532 -0.716 0.000) 1.691 3.053 ( -1.892 -0.360 0.000) 1.926 3.074 ( 0.278 -2.662 0.000) 2.676 3.108 ( -1.959 -1.578 0.000) 2.516 3.143 ( 0.672 0.077 0.000) 0.676 3.158 ( -0.379 0.724 0.000) 0.817 3.189 ( 0.705 -1.198 0.000) 1.390 3.214 ( -1.494 1.062 0.000) 1.833 3.256 ( 3.292 1.178 0.000) 3.496 3.290 ( -0.125 1.113 0.000) 1.120 3.316 ( 1.209 -0.998 0.000) 1.568 3.331 ( -0.278 -0.975 0.000) 1.014 3.357 ( 0.960 -1.471 0.000) 1.757 3.387 ( -1.370 -1.444 0.000) 1.990 3.648 ( -0.120 -1.490 0.000) 1.494 3.651 ( -0.260 -1.122 0.000) 1.151 3.697 ( 4.345 -3.746 0.000) 5.737 3.761 ( -2.412 -2.200 0.000) 3.265 3.767 ( 2.079 -0.952 0.000) 2.287 3.818 ( -2.499 -1.616 0.000) 2.976 3.846 ( 0.620 -1.389 0.000) 1.521 3.854 ( -0.138 -0.905 0.000) 0.915 3.939 ( 1.684 -4.836 0.000) 5.121 3.969 ( -1.261 -4.263 0.000) 4.446 4.001 ( 1.272 -0.848 0.000) 1.529 4.020 ( -0.078 -0.107 0.000) 0.132 4.040 ( 0.156 -0.253 0.000) 0.297 4.059 ( -1.329 -0.646 0.000) 1.478 4.101 ( 0.627 1.487 0.000) 1.614 4.112 ( -0.480 1.472 0.000) 1.549 4.150 ( 2.268 1.394 0.000) 2.662 4.197 ( -2.336 1.269 0.000) 2.658 4.261 ( 1.122 2.301 0.000) 2.560 4.280 ( -0.475 1.347 0.000) 1.428 4.317 ( 0.195 -0.603 0.000) 0.634 4.332 ( -0.919 -0.076 0.000) 0.922 4.349 ( 0.514 1.377 0.000) 1.470 4.358 ( 0.120 1.770 0.000) 1.774 4.425 ( -0.120 2.267 0.000) 2.270 4.442 ( -1.925 1.440 0.000) 2.404 4.526 ( 1.062 0.386 0.000) 1.130 4.548 ( -1.195 -0.386 0.000) 1.256 4.575 ( 0.861 -1.471 0.000) 1.704 4.585 ( -0.341 -1.545 0.000) 1.582 4.622 ( 0.720 -0.826 0.000) 1.096 4.626 ( 0.293 -2.070 0.000) 2.090 4.687 ( 0.058 -1.554 0.000) 1.555 4.698 ( -0.797 -0.948 0.000) 1.239 4.845 ( 0.088 -0.042 0.000) 0.097 4.850 ( -0.196 -0.109 0.000) 0.224 4.866 ( 0.970 -0.099 0.000) 0.975 4.885 ( -0.749 -0.015 0.000) 0.749 4.937 ( 0.453 0.112 0.000) 0.467 4.944 ( -0.593 0.296 0.000) 0.662 4.993 ( 1.131 1.946 0.000) 2.251 5.006 ( -0.317 1.735 0.000) 1.763 5.043 ( 0.744 1.128 0.000) 1.351 5.060 ( -0.853 1.445 0.000) 1.678 5.355 ( 0.354 -0.390 0.000) 0.527 5.364 ( -0.430 -0.461 0.000) 0.630 5.427 ( 3.068 -2.660 0.000) 4.061 5.463 ( -0.728 -2.174 0.000) 2.292 5.569 ( 1.140 -2.087 0.000) 2.378 5.584 ( -0.605 -1.419 0.000) 1.543 5.629 ( 0.622 -0.146 0.000) 0.639 5.638 ( -0.337 -0.110 0.000) 0.354 5.902 ( 0.723 1.861 0.000) 1.997 5.906 ( 0.559 1.009 0.000) 1.153 5.986 ( 0.005 -0.052 0.000) 0.052 5.994 ( -0.649 -0.198 0.000) 0.678 6.101 ( 0.316 0.394 0.000) 0.505 6.105 ( 0.162 0.341 0.000) 0.378 6.156 ( 0.339 0.151 0.000) 0.371 6.164 ( -0.135 0.211 0.000) 0.251 6.197 ( -0.231 0.455 0.000) 0.510 6.203 ( -0.750 0.628 0.000) 0.978 6.241 ( 0.562 0.440 0.000) 0.714 6.248 ( -0.113 0.337 0.000) 0.355 6.289 ( 0.780 -0.195 0.000) 0.804 6.304 ( -0.582 1.064 0.000) 1.212 6.334 ( 0.456 2.253 0.000) 2.298 6.349 ( -0.512 1.483 0.000) 1.569 6.390 ( 0.790 2.171 0.000) 2.310 6.410 ( -0.790 -0.120 0.000) 0.800 6.521 ( -0.093 1.429 0.000) 1.432 6.523 ( -0.467 0.372 0.000) 0.597 6.574 ( 1.509 1.652 0.000) 2.238 6.611 ( -2.189 1.985 0.000) 2.955 6.637 ( 4.044 1.836 0.000) 4.441 6.698 ( -1.339 0.787 0.000) 1.553 6.776 ( 0.325 -0.562 0.000) 0.650 6.784 ( 0.407 -0.874 0.000) 0.964 6.814 ( 2.181 -0.897 0.000) 2.358 6.874 ( -2.741 -1.185 0.000) 2.986 6.994 ( 1.084 -0.594 0.000) 1.236 7.015 ( -0.366 -0.783 0.000) 0.864 7.042 ( 0.534 0.451 0.000) 0.699 7.058 ( -0.447 0.232 0.000) 0.503 7.133 ( 1.474 0.333 0.000) 1.511 7.151 ( -0.405 -1.552 0.000) 1.604 7.163 ( -0.338 -0.961 0.000) 1.019 7.172 ( -0.986 -0.495 0.000) 1.103 7.665 ( 0.215 2.332 0.000) 2.342 7.679 ( -1.373 2.248 0.000) 2.635 7.877 ( 8.231 5.468 0.000) 9.882 8.100 ( -15.416 9.615 0.000) 18.168 8.554 ( 2.879 -2.758 0.000) 3.987 8.609 ( -0.819 -6.144 0.000) 6.199 8.701 ( 2.100 -8.964 0.000) 9.207 8.735 ( -0.564 -8.658 0.000) 8.676 9.117 ( 1.449 2.337 0.000) 2.750 9.162 ( -2.974 2.261 0.000) 3.736 9.198 ( 0.284 0.998 0.000) 1.037 9.209 ( -0.781 0.671 0.000) 1.029 9.244 ( 1.479 -0.566 0.000) 1.584 9.278 ( -2.180 -0.592 0.000) 2.259 9.354 ( 0.495 -0.233 0.000) 0.548 9.361 ( -0.139 -0.103 0.000) 0.173 9.849 ( 0.248 0.053 0.000) 0.253 9.856 ( -0.521 0.281 0.000) 0.592 9.864 ( 0.215 0.230 0.000) 0.315 9.869 ( -0.165 0.393 0.000) 0.426 10.109 ( 0.205 -0.608 0.000) 0.642 10.123 ( -1.233 -0.115 0.000) 1.238 10.191 ( 1.684 0.253 0.000) 1.703 10.217 ( -0.954 -0.440 0.000) 1.051 10.263 ( 1.078 -1.076 0.000) 1.523 10.285 ( -1.029 -1.233 0.000) 1.606 10.358 ( 0.899 -3.181 0.000) 3.306 10.374 ( -0.725 -3.063 0.000) 3.147 10.604 ( 2.018 -2.330 0.000) 3.083 10.652 ( -2.514 -2.944 0.000) 3.872 10.667 ( 1.127 -1.061 0.000) 1.548 10.689 ( -0.932 -1.295 0.000) 1.595 10.912 ( 1.209 0.634 0.000) 1.365 10.937 ( -1.346 -0.549 0.000) 1.453 10.986 ( 1.113 -1.712 0.000) 2.042 11.005 ( -0.710 -1.847 0.000) 1.979 11.101 ( 1.835 1.088 0.000) 2.133 11.108 ( 3.086 0.453 0.000) 3.119 11.150 ( -1.368 -0.589 0.000) 1.490 11.173 ( -1.765 0.172 0.000) 1.773 11.273 ( 1.079 3.516 0.000) 3.678 11.295 ( -1.151 3.670 0.000) 3.846 11.365 ( 3.414 5.265 0.000) 6.275 11.470 ( -7.656 5.771 0.000) 9.588 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 10.797 0.000) 10.797 0.861 ( 0.000 16.709 0.000) 16.709 1.085 ( 0.000 5.187 0.000) 5.187 1.102 ( 0.000 7.404 0.000) 7.404 1.165 ( 0.000 1.223 0.000) 1.223 1.177 ( 0.000 -5.782 0.000) 5.782 1.244 ( 0.000 -3.085 0.000) 3.085 1.313 ( 0.000 2.199 0.000) 2.199 1.342 ( 0.000 5.113 0.000) 5.113 1.371 ( 0.000 -6.495 0.000) 6.495 1.391 ( 0.000 4.291 0.000) 4.291 1.419 ( 0.000 -1.049 0.000) 1.049 1.455 ( 0.000 -3.132 0.000) 3.132 1.519 ( 0.000 -0.223 0.000) 0.223 1.567 ( 0.000 -6.155 0.000) 6.155 1.601 ( 0.000 -5.610 0.000) 5.610 1.623 ( 0.000 -0.316 0.000) 0.316 1.635 ( 0.000 2.382 0.000) 2.382 1.656 ( 0.000 0.023 0.000) 0.023 1.694 ( 0.000 -2.618 0.000) 2.618 1.724 ( 0.000 -1.478 0.000) 1.478 1.818 ( 0.000 -2.971 0.000) 2.971 1.838 ( 0.000 -0.266 0.000) 0.266 1.853 ( 0.000 1.946 0.000) 1.946 1.878 ( 0.000 0.476 0.000) 0.476 1.946 ( 0.000 4.512 0.000) 4.512 1.959 ( 0.000 6.482 0.000) 6.482 1.991 ( 0.000 3.051 0.000) 3.051 2.015 ( 0.000 2.623 0.000) 2.623 2.028 ( 0.000 0.303 0.000) 0.303 2.052 ( 0.000 -1.210 0.000) 1.210 2.053 ( 0.000 -3.453 0.000) 3.453 2.109 ( 0.000 -1.499 0.000) 1.499 2.124 ( 0.000 0.843 0.000) 0.843 2.205 ( 0.000 1.360 0.000) 1.360 2.206 ( 0.000 0.037 0.000) 0.037 2.211 ( 0.000 3.252 0.000) 3.252 2.240 ( 0.000 0.346 0.000) 0.346 2.250 ( 0.000 -0.287 0.000) 0.287 2.272 ( 0.000 0.380 0.000) 0.380 2.295 ( 0.000 2.375 0.000) 2.375 2.306 ( 0.000 1.077 0.000) 1.077 2.332 ( 0.000 0.648 0.000) 0.648 2.336 ( 0.000 0.821 0.000) 0.821 2.354 ( 0.000 -1.576 0.000) 1.576 2.372 ( 0.000 -0.952 0.000) 0.952 2.388 ( 0.000 2.199 0.000) 2.199 2.405 ( 0.000 -2.228 0.000) 2.228 2.444 ( 0.000 0.346 0.000) 0.346 2.479 ( 0.000 2.435 0.000) 2.435 2.493 ( 0.000 -1.330 0.000) 1.330 2.521 ( 0.000 0.834 0.000) 0.834 2.525 ( 0.000 -2.194 0.000) 2.194 2.530 ( 0.000 2.586 0.000) 2.586 2.608 ( 0.000 -1.027 0.000) 1.027 2.632 ( 0.000 3.500 0.000) 3.500 2.668 ( 0.000 1.477 0.000) 1.477 2.719 ( 0.000 -3.128 0.000) 3.128 2.734 ( 0.000 -0.688 0.000) 0.688 2.744 ( 0.000 -0.025 0.000) 0.025 2.779 ( 0.000 0.363 0.000) 0.363 2.803 ( 0.000 0.671 0.000) 0.671 2.808 ( 0.000 1.612 0.000) 1.612 2.830 ( 0.000 -1.549 0.000) 1.549 2.848 ( 0.000 -2.607 0.000) 2.607 2.863 ( 0.000 -2.009 0.000) 2.009 2.901 ( 0.000 -1.403 0.000) 1.403 2.909 ( 0.000 -0.367 0.000) 0.367 2.931 ( 0.000 -0.946 0.000) 0.946 2.974 ( 0.000 0.581 0.000) 0.581 3.028 ( 0.000 -0.036 0.000) 0.036 3.049 ( 0.000 0.753 0.000) 0.753 3.092 ( 0.000 -2.055 0.000) 2.055 3.097 ( 0.000 -1.008 0.000) 1.008 3.133 ( 0.000 -0.925 0.000) 0.925 3.154 ( 0.000 -1.125 0.000) 1.125 3.168 ( 0.000 0.135 0.000) 0.135 3.225 ( 0.000 1.729 0.000) 1.729 3.272 ( 0.000 1.805 0.000) 1.805 3.281 ( 0.000 0.070 0.000) 0.070 3.299 ( 0.000 -0.207 0.000) 0.207 3.318 ( 0.000 -0.375 0.000) 0.375 3.345 ( 0.000 0.475 0.000) 0.475 3.368 ( 0.000 -0.631 0.000) 0.631 3.582 ( 0.000 -0.968 0.000) 0.968 3.621 ( 0.000 -0.741 0.000) 0.741 3.655 ( 0.000 -0.475 0.000) 0.475 3.706 ( 0.000 -2.419 0.000) 2.419 3.790 ( 0.000 -1.779 0.000) 1.779 3.800 ( 0.000 -0.091 0.000) 0.091 3.805 ( 0.000 -0.278 0.000) 0.278 3.806 ( 0.000 -1.190 0.000) 1.190 3.851 ( 0.000 -1.670 0.000) 1.670 3.929 ( 0.000 -2.170 0.000) 2.170 3.944 ( 0.000 -0.589 0.000) 0.589 4.034 ( 0.000 1.319 0.000) 1.319 4.060 ( 0.000 0.093 0.000) 0.093 4.089 ( 0.000 -0.228 0.000) 0.228 4.093 ( 0.000 0.359 0.000) 0.359 4.142 ( 0.000 0.671 0.000) 0.671 4.149 ( 0.000 0.269 0.000) 0.269 4.253 ( 0.000 1.109 0.000) 1.109 4.272 ( 0.000 -0.528 0.000) 0.528 4.301 ( 0.000 1.649 0.000) 1.649 4.327 ( 0.000 0.103 0.000) 0.103 4.330 ( 0.000 0.218 0.000) 0.218 4.348 ( 0.000 -0.049 0.000) 0.049 4.385 ( 0.000 0.713 0.000) 0.713 4.452 ( 0.000 0.407 0.000) 0.407 4.469 ( 0.000 -0.305 0.000) 0.305 4.528 ( 0.000 -2.088 0.000) 2.088 4.531 ( 0.000 0.429 0.000) 0.429 4.555 ( 0.000 -0.271 0.000) 0.271 4.558 ( 0.000 -0.166 0.000) 0.166 4.581 ( 0.000 -0.698 0.000) 0.698 4.597 ( 0.000 -0.818 0.000) 0.818 4.670 ( 0.000 -0.298 0.000) 0.298 4.695 ( 0.000 -0.281 0.000) 0.281 4.846 ( 0.000 -0.114 0.000) 0.114 4.853 ( 0.000 -0.084 0.000) 0.084 4.853 ( 0.000 0.510 0.000) 0.510 4.880 ( 0.000 -0.684 0.000) 0.684 4.939 ( 0.000 1.005 0.000) 1.005 4.963 ( 0.000 -0.455 0.000) 0.455 5.019 ( 0.000 1.408 0.000) 1.408 5.044 ( 0.000 0.080 0.000) 0.080 5.050 ( 0.000 2.326 0.000) 2.326 5.087 ( 0.000 -0.541 0.000) 0.541 5.341 ( 0.000 0.173 0.000) 0.173 5.357 ( 0.000 -1.016 0.000) 1.016 5.391 ( 0.000 1.034 0.000) 1.034 5.436 ( 0.000 -1.005 0.000) 1.005 5.523 ( 0.000 -0.931 0.000) 0.931 5.578 ( 0.000 -0.223 0.000) 0.223 5.616 ( 0.000 -0.191 0.000) 0.191 5.631 ( 0.000 -0.540 0.000) 0.540 5.906 ( 0.000 0.389 0.000) 0.389 5.943 ( 0.000 1.754 0.000) 1.754 5.990 ( 0.000 -0.745 0.000) 0.745 5.992 ( 0.000 0.146 0.000) 0.146 6.108 ( 0.000 0.269 0.000) 0.269 6.123 ( 0.000 1.118 0.000) 1.118 6.162 ( 0.000 -0.423 0.000) 0.423 6.164 ( 0.000 0.277 0.000) 0.277 6.206 ( 0.000 0.286 0.000) 0.286 6.219 ( 0.000 -0.134 0.000) 0.134 6.223 ( 0.000 -0.083 0.000) 0.083 6.268 ( 0.000 0.558 0.000) 0.558 6.280 ( 0.000 0.636 0.000) 0.636 6.296 ( 0.000 -1.472 0.000) 1.472 6.365 ( 0.000 1.083 0.000) 1.083 6.382 ( 0.000 0.696 0.000) 0.696 6.420 ( 0.000 1.868 0.000) 1.868 6.459 ( 0.000 1.985 0.000) 1.985 6.525 ( 0.000 -0.496 0.000) 0.496 6.574 ( 0.000 1.890 0.000) 1.890 6.623 ( 0.000 0.989 0.000) 0.989 6.629 ( 0.000 3.587 0.000) 3.587 6.654 ( 0.000 -0.643 0.000) 0.643 6.696 ( 0.000 -1.398 0.000) 1.398 6.769 ( 0.000 0.279 0.000) 0.279 6.772 ( 0.000 1.062 0.000) 1.062 6.801 ( 0.000 -0.538 0.000) 0.538 6.905 ( 0.000 -0.455 0.000) 0.455 6.983 ( 0.000 -0.803 0.000) 0.803 6.992 ( 0.000 1.273 0.000) 1.273 7.042 ( 0.000 -0.997 0.000) 0.997 7.042 ( 0.000 -0.424 0.000) 0.424 7.105 ( 0.000 -1.767 0.000) 1.767 7.125 ( 0.000 -0.032 0.000) 0.032 7.149 ( 0.000 -0.556 0.000) 0.556 7.160 ( 0.000 -0.887 0.000) 0.887 7.720 ( 0.000 1.677 0.000) 1.677 7.759 ( 0.000 1.404 0.000) 1.404 7.831 ( 0.000 1.550 0.000) 1.550 8.323 ( 0.000 -2.907 0.000) 2.907 8.450 ( 0.000 -1.037 0.000) 1.037 8.496 ( 0.000 -0.928 0.000) 0.928 8.540 ( 0.000 -5.109 0.000) 5.109 8.655 ( 0.000 -2.041 0.000) 2.041 9.154 ( 0.000 1.524 0.000) 1.524 9.218 ( 0.000 0.794 0.000) 0.794 9.218 ( 0.000 -0.074 0.000) 0.074 9.222 ( 0.000 0.391 0.000) 0.391 9.225 ( 0.000 0.821 0.000) 0.821 9.278 ( 0.000 -2.165 0.000) 2.165 9.343 ( 0.000 0.320 0.000) 0.320 9.359 ( 0.000 0.034 0.000) 0.034 9.846 ( 0.000 -0.004 0.000) 0.004 9.862 ( 0.000 -0.017 0.000) 0.017 9.869 ( 0.000 0.049 0.000) 0.049 9.879 ( 0.000 0.439 0.000) 0.439 10.090 ( 0.000 -0.616 0.000) 0.616 10.147 ( 0.000 -0.090 0.000) 0.090 10.169 ( 0.000 0.079 0.000) 0.079 10.203 ( 0.000 -0.553 0.000) 0.553 10.238 ( 0.000 -0.398 0.000) 0.398 10.273 ( 0.000 -0.585 0.000) 0.585 10.293 ( 0.000 -1.834 0.000) 1.834 10.334 ( 0.000 -1.187 0.000) 1.187 10.555 ( 0.000 -0.385 0.000) 0.385 10.614 ( 0.000 -2.127 0.000) 2.127 10.629 ( 0.000 -0.831 0.000) 0.831 10.676 ( 0.000 -0.477 0.000) 0.477 10.922 ( 0.000 0.557 0.000) 0.557 10.929 ( 0.000 -0.834 0.000) 0.834 10.952 ( 0.000 -0.535 0.000) 0.535 10.988 ( 0.000 -0.727 0.000) 0.727 11.067 ( 0.000 0.508 0.000) 0.508 11.100 ( 0.000 0.431 0.000) 0.431 11.152 ( 0.000 -0.651 0.000) 0.651 11.199 ( 0.000 0.206 0.000) 0.206 11.336 ( 0.000 2.257 0.000) 2.257 11.390 ( 0.000 1.942 0.000) 1.942 11.391 ( 0.000 1.698 0.000) 1.698 11.573 ( 0.000 -0.657 0.000) 0.657 ======================= Grid point 7 (6/18) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 1.489 13.671 0.000) 13.751 0.901 ( -7.245 14.712 0.000) 16.399 0.951 ( 3.425 14.820 0.000) 15.211 1.085 ( -5.406 8.157 0.000) 9.786 1.176 ( 1.168 -7.011 0.000) 7.108 1.210 ( -0.843 -6.550 0.000) 6.604 1.272 ( 3.339 -10.162 0.000) 10.697 1.304 ( 2.622 -1.299 0.000) 2.926 1.328 ( 0.630 -2.172 0.000) 2.261 1.379 ( -2.473 -4.003 0.000) 4.706 1.446 ( 2.341 -1.172 0.000) 2.617 1.468 ( 0.506 0.023 0.000) 0.507 1.496 ( 3.086 3.033 0.000) 4.327 1.538 ( -2.216 -0.901 0.000) 2.392 1.542 ( 3.064 3.030 0.000) 4.309 1.604 ( -3.159 2.806 0.000) 4.226 1.631 ( 1.303 -0.877 0.000) 1.571 1.653 ( -0.130 0.982 0.000) 0.990 1.664 ( 3.706 -0.138 0.000) 3.709 1.687 ( 6.279 -0.372 0.000) 6.290 1.721 ( -1.093 -2.501 0.000) 2.729 1.814 ( -2.415 1.438 0.000) 2.811 1.822 ( -2.380 2.479 0.000) 3.436 1.847 ( -3.930 4.757 0.000) 6.170 1.892 ( 1.490 -2.466 0.000) 2.882 1.941 ( 1.857 0.872 0.000) 2.052 1.950 ( -2.097 0.454 0.000) 2.146 1.972 ( -1.001 2.882 0.000) 3.051 1.982 ( -1.693 -0.127 0.000) 1.698 1.999 ( -1.213 0.498 0.000) 1.311 2.041 ( 0.581 0.874 0.000) 1.050 2.067 ( 0.211 -0.937 0.000) 0.961 2.080 ( -0.947 -0.373 0.000) 1.018 2.121 ( -5.197 1.124 0.000) 5.317 2.166 ( 1.195 -1.159 0.000) 1.665 2.193 ( 0.784 0.860 0.000) 1.164 2.211 ( -2.297 -0.723 0.000) 2.408 2.235 ( -0.989 1.686 0.000) 1.954 2.256 ( -0.651 0.454 0.000) 0.794 2.266 ( 0.376 -0.061 0.000) 0.381 2.274 ( 1.383 1.023 0.000) 1.720 2.291 ( -0.259 1.304 0.000) 1.330 2.318 ( -0.426 1.209 0.000) 1.282 2.330 ( -1.342 0.083 0.000) 1.344 2.354 ( 0.849 -0.876 0.000) 1.220 2.370 ( -0.048 -1.976 0.000) 1.977 2.426 ( 1.545 -0.894 0.000) 1.785 2.446 ( 1.502 -0.223 0.000) 1.519 2.454 ( -0.616 -2.004 0.000) 2.097 2.478 ( 0.433 0.934 0.000) 1.030 2.485 ( -0.546 0.635 0.000) 0.838 2.502 ( -0.067 1.763 0.000) 1.764 2.533 ( 0.592 3.470 0.000) 3.520 2.548 ( 0.177 -0.148 0.000) 0.231 2.601 ( -0.223 -0.193 0.000) 0.295 2.617 ( -1.344 0.517 0.000) 1.440 2.688 ( 1.637 0.055 0.000) 1.637 2.705 ( -0.489 -0.884 0.000) 1.011 2.745 ( 1.054 -1.587 0.000) 1.905 2.758 ( 0.767 -0.129 0.000) 0.778 2.778 ( -0.025 2.167 0.000) 2.167 2.800 ( -1.280 1.007 0.000) 1.628 2.815 ( 2.544 0.298 0.000) 2.561 2.847 ( 1.152 -1.301 0.000) 1.738 2.872 ( -2.556 0.395 0.000) 2.587 2.879 ( 0.121 -1.733 0.000) 1.737 2.893 ( 1.211 -0.730 0.000) 1.414 2.914 ( -0.104 -1.090 0.000) 1.095 2.925 ( 2.455 -2.099 0.000) 3.230 2.976 ( -1.672 0.004 0.000) 1.672 3.010 ( 0.618 -0.525 0.000) 0.811 3.039 ( -0.665 -0.102 0.000) 0.673 3.052 ( -2.653 -0.149 0.000) 2.657 3.068 ( -2.636 -1.550 0.000) 3.058 3.136 ( 0.356 -0.443 0.000) 0.569 3.142 ( -0.278 -0.955 0.000) 0.995 3.198 ( 2.493 0.667 0.000) 2.580 3.238 ( -0.983 1.145 0.000) 1.509 3.277 ( 1.615 0.925 0.000) 1.861 3.298 ( 0.764 -0.285 0.000) 0.815 3.300 ( -0.347 -0.279 0.000) 0.445 3.310 ( -0.640 -0.634 0.000) 0.901 3.354 ( 1.028 0.416 0.000) 1.109 3.370 ( -0.205 -0.070 0.000) 0.217 3.610 ( 0.700 -1.106 0.000) 1.309 3.614 ( -0.132 -1.335 0.000) 1.341 3.655 ( 1.810 -1.031 0.000) 2.083 3.706 ( -1.402 -2.304 0.000) 2.697 3.770 ( -0.383 1.079 0.000) 1.145 3.787 ( -1.258 -0.541 0.000) 1.369 3.807 ( 1.271 -1.568 0.000) 2.019 3.836 ( -1.100 -0.603 0.000) 1.255 3.842 ( 1.865 -2.907 0.000) 3.453 3.888 ( -2.511 -2.396 0.000) 3.471 3.985 ( 2.610 -0.480 0.000) 2.654 4.033 ( -1.622 0.401 0.000) 1.671 4.043 ( 0.025 0.408 0.000) 0.408 4.061 ( -1.289 0.252 0.000) 1.313 4.121 ( 1.247 0.398 0.000) 1.309 4.137 ( -0.474 0.547 0.000) 0.723 4.175 ( 2.436 0.709 0.000) 2.537 4.226 ( -2.396 1.083 0.000) 2.629 4.284 ( 1.249 -0.198 0.000) 1.264 4.305 ( 0.302 0.584 0.000) 0.658 4.309 ( -0.804 0.771 0.000) 1.114 4.323 ( -1.602 -0.497 0.000) 1.677 4.358 ( 1.626 0.056 0.000) 1.627 4.387 ( -0.969 0.286 0.000) 1.010 4.458 ( 0.448 0.614 0.000) 0.760 4.462 ( 0.194 0.358 0.000) 0.407 4.527 ( 0.295 -1.164 0.000) 1.201 4.536 ( 0.208 0.289 0.000) 0.356 4.546 ( -0.636 -0.786 0.000) 1.011 4.554 ( -0.977 -0.252 0.000) 1.009 4.604 ( 2.391 -0.620 0.000) 2.470 4.627 ( 1.685 0.653 0.000) 1.807 4.656 ( -0.889 -1.018 0.000) 1.352 4.679 ( -1.565 -0.469 0.000) 1.634 4.847 ( 0.126 0.027 0.000) 0.129 4.851 ( -0.199 0.280 0.000) 0.343 4.864 ( 0.883 -0.088 0.000) 0.887 4.877 ( -0.350 -0.587 0.000) 0.684 4.939 ( 0.099 0.214 0.000) 0.236 4.950 ( -0.900 0.111 0.000) 0.907 5.035 ( 1.127 1.415 0.000) 1.809 5.049 ( -0.262 1.921 0.000) 1.939 5.055 ( 0.962 -0.022 0.000) 0.962 5.076 ( -1.010 -0.316 0.000) 1.058 5.346 ( 0.442 -0.076 0.000) 0.448 5.354 ( -0.307 -0.610 0.000) 0.682 5.406 ( 1.299 0.103 0.000) 1.303 5.429 ( -0.800 -0.820 0.000) 1.146 5.534 ( 1.117 -0.915 0.000) 1.445 5.560 ( -1.396 -0.626 0.000) 1.530 5.625 ( 0.505 -0.128 0.000) 0.521 5.631 ( -0.135 -0.367 0.000) 0.391 5.924 ( 1.514 0.590 0.000) 1.625 5.944 ( -0.235 1.383 0.000) 1.403 5.988 ( -0.217 0.053 0.000) 0.224 5.989 ( -0.192 -0.345 0.000) 0.395 6.109 ( 0.174 0.196 0.000) 0.262 6.116 ( -0.512 0.530 0.000) 0.737 6.154 ( -0.117 -0.033 0.000) 0.122 6.160 ( -0.518 -0.511 0.000) 0.728 6.207 ( 0.402 0.314 0.000) 0.510 6.215 ( -0.402 0.431 0.000) 0.590 6.247 ( 1.119 0.157 0.000) 1.130 6.261 ( -0.550 0.435 0.000) 0.701 6.288 ( 1.379 0.142 0.000) 1.386 6.310 ( 0.074 -0.490 0.000) 0.496 6.367 ( 0.378 1.124 0.000) 1.186 6.385 ( -0.957 1.378 0.000) 1.677 6.413 ( 1.872 0.191 0.000) 1.882 6.466 ( -1.971 2.930 0.000) 3.531 6.524 ( 1.790 0.030 0.000) 1.790 6.565 ( -1.432 2.183 0.000) 2.611 6.625 ( 0.881 2.116 0.000) 2.292 6.649 ( -0.704 0.470 0.000) 0.846 6.659 ( 1.629 0.496 0.000) 1.703 6.682 ( -0.841 -1.567 0.000) 1.779 6.772 ( 0.492 0.340 0.000) 0.598 6.784 ( 0.279 0.243 0.000) 0.370 6.800 ( 0.822 -0.568 0.000) 0.999 6.851 ( -3.597 -0.938 0.000) 3.717 6.996 ( 0.527 0.643 0.000) 0.831 7.007 ( -0.024 0.534 0.000) 0.534 7.036 ( 0.916 -1.083 0.000) 1.418 7.050 ( -0.110 -0.786 0.000) 0.793 7.113 ( 0.917 -1.196 0.000) 1.507 7.133 ( -0.191 -0.147 0.000) 0.241 7.140 ( 0.017 -0.887 0.000) 0.887 7.154 ( -0.632 -0.747 0.000) 0.979 7.714 ( -0.346 1.546 0.000) 1.584 7.721 ( -1.288 1.118 0.000) 1.706 7.972 ( 11.259 2.553 0.000) 11.544 8.204 ( -10.830 1.392 0.000) 10.919 8.480 ( 2.114 -2.735 0.000) 3.457 8.509 ( 0.121 -1.881 0.000) 1.885 8.539 ( 1.056 -4.858 0.000) 4.971 8.600 ( -4.186 -3.297 0.000) 5.329 9.164 ( 1.152 1.316 0.000) 1.749 9.196 ( -1.881 0.627 0.000) 1.983 9.215 ( -0.050 0.600 0.000) 0.602 9.218 ( -0.292 0.394 0.000) 0.490 9.240 ( 1.045 0.167 0.000) 1.058 9.261 ( -1.147 -0.764 0.000) 1.378 9.353 ( 0.617 0.059 0.000) 0.620 9.360 ( -0.107 0.011 0.000) 0.108 9.850 ( 0.431 0.050 0.000) 0.434 9.861 ( -0.628 0.151 0.000) 0.645 9.867 ( 0.433 0.038 0.000) 0.435 9.876 ( -0.349 0.222 0.000) 0.414 10.096 ( 0.699 -0.427 0.000) 0.819 10.119 ( -1.615 -0.212 0.000) 1.629 10.196 ( 1.296 0.220 0.000) 1.314 10.207 ( 0.140 -0.372 0.000) 0.398 10.240 ( 0.471 -0.695 0.000) 0.840 10.259 ( -1.190 -0.766 0.000) 1.415 10.301 ( 0.882 -1.626 0.000) 1.850 10.323 ( -1.111 -1.295 0.000) 1.707 10.567 ( 1.236 -0.816 0.000) 1.481 10.597 ( -1.539 -1.595 0.000) 2.217 10.642 ( 1.107 -0.884 0.000) 1.417 10.664 ( -1.021 -0.708 0.000) 1.242 10.922 ( 0.119 0.222 0.000) 0.252 10.926 ( -0.222 -0.386 0.000) 0.446 10.964 ( 0.876 -0.430 0.000) 0.976 10.979 ( -0.671 -0.533 0.000) 0.856 11.110 ( 1.677 0.070 0.000) 1.678 11.116 ( 3.209 0.225 0.000) 3.217 11.137 ( -1.322 -0.463 0.000) 1.401 11.178 ( -2.263 0.169 0.000) 2.269 11.346 ( 0.837 2.141 0.000) 2.299 11.364 ( -1.057 1.957 0.000) 2.224 11.442 ( 3.593 1.625 0.000) 3.943 11.523 ( -4.302 0.559 0.000) 4.338 ======================= Grid point 15 (7/18) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 0.000 20.177) 20.177 0.439 ( 0.000 0.000 20.124) 20.124 0.730 ( 0.000 0.000 32.790) 32.790 1.055 ( 0.000 0.000 -1.009) 1.009 1.116 ( 0.000 0.000 -2.055) 2.055 1.121 ( 0.000 0.000 3.319) 3.319 1.179 ( 0.000 0.000 -4.020) 4.020 1.253 ( 0.000 0.000 -11.183) 11.183 1.266 ( 0.000 0.000 1.524) 1.524 1.401 ( 0.000 0.000 -6.992) 6.992 1.460 ( 0.000 0.000 -5.129) 5.129 1.488 ( 0.000 0.000 -4.119) 4.119 1.582 ( 0.000 0.000 -0.562) 0.562 1.594 ( 0.000 0.000 2.414) 2.414 1.663 ( 0.000 0.000 0.962) 0.962 1.668 ( 0.000 0.000 -0.629) 0.629 1.670 ( 0.000 0.000 0.085) 0.085 1.712 ( 0.000 0.000 2.467) 2.467 1.747 ( 0.000 0.000 3.055) 3.055 1.756 ( 0.000 0.000 2.067) 2.067 1.773 ( 0.000 0.000 3.316) 3.316 1.821 ( 0.000 0.000 2.449) 2.449 1.823 ( 0.000 0.000 3.871) 3.871 1.852 ( 0.000 0.000 -3.645) 3.645 1.887 ( 0.000 0.000 -0.613) 0.613 1.895 ( 0.000 0.000 -4.639) 4.639 1.906 ( 0.000 0.000 4.021) 4.021 1.912 ( 0.000 0.000 2.617) 2.617 1.926 ( 0.000 0.000 1.336) 1.336 1.978 ( 0.000 0.000 -4.636) 4.636 2.012 ( 0.000 0.000 1.356) 1.356 2.016 ( 0.000 0.000 -2.996) 2.996 2.046 ( 0.000 0.000 -3.055) 3.055 2.051 ( 0.000 0.000 2.696) 2.696 2.126 ( 0.000 0.000 -1.288) 1.288 2.133 ( 0.000 0.000 -2.592) 2.592 2.158 ( 0.000 0.000 -4.789) 4.789 2.192 ( 0.000 0.000 1.859) 1.859 2.195 ( 0.000 0.000 -3.447) 3.447 2.217 ( 0.000 0.000 -1.740) 1.740 2.252 ( 0.000 0.000 -4.495) 4.495 2.262 ( 0.000 0.000 0.464) 0.464 2.263 ( 0.000 0.000 -3.646) 3.646 2.278 ( 0.000 0.000 -3.257) 3.257 2.310 ( 0.000 0.000 1.295) 1.295 2.347 ( 0.000 0.000 0.900) 0.900 2.355 ( 0.000 0.000 -6.294) 6.294 2.365 ( 0.000 0.000 -3.144) 3.144 2.408 ( 0.000 0.000 -3.489) 3.489 2.443 ( 0.000 0.000 -1.182) 1.182 2.460 ( 0.000 0.000 -0.172) 0.172 2.480 ( 0.000 0.000 0.591) 0.591 2.482 ( 0.000 0.000 -3.511) 3.511 2.520 ( 0.000 0.000 -1.377) 1.377 2.540 ( 0.000 0.000 -1.804) 1.804 2.585 ( 0.000 0.000 -2.813) 2.813 2.632 ( 0.000 0.000 -3.612) 3.612 2.641 ( 0.000 0.000 4.795) 4.795 2.652 ( 0.000 0.000 -2.496) 2.496 2.765 ( 0.000 0.000 0.848) 0.848 2.774 ( 0.000 0.000 -0.075) 0.075 2.814 ( 0.000 0.000 0.703) 0.703 2.819 ( 0.000 0.000 -0.086) 0.086 2.866 ( 0.000 0.000 -0.661) 0.661 2.912 ( 0.000 0.000 3.587) 3.587 2.943 ( 0.000 0.000 0.230) 0.230 2.946 ( 0.000 0.000 1.994) 1.994 3.001 ( 0.000 0.000 1.126) 1.126 3.050 ( 0.000 0.000 -2.394) 2.394 3.091 ( 0.000 0.000 0.683) 0.683 3.102 ( 0.000 0.000 2.999) 2.999 3.127 ( 0.000 0.000 0.764) 0.764 3.130 ( 0.000 0.000 -2.368) 2.368 3.146 ( 0.000 0.000 1.540) 1.540 3.157 ( 0.000 0.000 2.133) 2.133 3.163 ( 0.000 0.000 1.726) 1.726 3.196 ( 0.000 0.000 2.874) 2.874 3.210 ( 0.000 0.000 1.393) 1.393 3.240 ( 0.000 0.000 -0.504) 0.504 3.293 ( 0.000 0.000 1.405) 1.405 3.333 ( 0.000 0.000 2.288) 2.288 3.374 ( 0.000 0.000 2.015) 2.015 3.393 ( 0.000 0.000 0.309) 0.309 3.416 ( 0.000 0.000 0.174) 0.174 3.658 ( 0.000 0.000 0.527) 0.527 3.679 ( 0.000 0.000 0.875) 0.875 3.700 ( 0.000 0.000 -0.871) 0.871 3.748 ( 0.000 0.000 -1.383) 1.383 3.777 ( 0.000 0.000 0.753) 0.753 3.811 ( 0.000 0.000 -0.575) 0.575 3.837 ( 0.000 0.000 0.711) 0.711 3.871 ( 0.000 0.000 -0.586) 0.586 3.948 ( 0.000 0.000 1.318) 1.318 3.999 ( 0.000 0.000 0.242) 0.242 4.004 ( 0.000 0.000 -1.298) 1.298 4.044 ( 0.000 0.000 0.326) 0.326 4.059 ( 0.000 0.000 -0.431) 0.431 4.063 ( 0.000 0.000 -1.038) 1.038 4.083 ( 0.000 0.000 1.258) 1.258 4.113 ( 0.000 0.000 0.721) 0.721 4.145 ( 0.000 0.000 1.741) 1.741 4.162 ( 0.000 0.000 -1.908) 1.908 4.167 ( 0.000 0.000 -0.248) 0.248 4.220 ( 0.000 0.000 -1.190) 1.190 4.326 ( 0.000 0.000 1.946) 1.946 4.341 ( 0.000 0.000 1.175) 1.175 4.351 ( 0.000 0.000 2.117) 2.117 4.368 ( 0.000 0.000 0.380) 0.380 4.426 ( 0.000 0.000 3.012) 3.012 4.471 ( 0.000 0.000 2.437) 2.437 4.504 ( 0.000 0.000 0.747) 0.747 4.600 ( 0.000 0.000 -0.146) 0.146 4.603 ( 0.000 0.000 3.103) 3.103 4.605 ( 0.000 0.000 0.074) 0.074 4.652 ( 0.000 0.000 2.563) 2.563 4.653 ( 0.000 0.000 -2.196) 2.196 4.667 ( 0.000 0.000 -2.887) 2.887 4.704 ( 0.000 0.000 -0.512) 0.512 4.835 ( 0.000 0.000 -3.626) 3.626 4.835 ( 0.000 0.000 -3.563) 3.563 4.856 ( 0.000 0.000 0.426) 0.426 4.872 ( 0.000 0.000 0.725) 0.725 4.901 ( 0.000 0.000 -2.066) 2.066 4.911 ( 0.000 0.000 -0.587) 0.587 4.992 ( 0.000 0.000 0.378) 0.378 4.999 ( 0.000 0.000 -0.010) 0.010 5.052 ( 0.000 0.000 1.217) 1.217 5.093 ( 0.000 0.000 -0.544) 0.544 5.368 ( 0.000 0.000 0.511) 0.511 5.405 ( 0.000 0.000 1.451) 1.451 5.406 ( 0.000 0.000 -0.733) 0.733 5.476 ( 0.000 0.000 -1.013) 1.013 5.573 ( 0.000 0.000 0.467) 0.467 5.609 ( 0.000 0.000 -0.624) 0.624 5.616 ( 0.000 0.000 -0.279) 0.279 5.622 ( 0.000 0.000 -1.395) 1.395 5.873 ( 0.000 0.000 0.991) 0.991 5.894 ( 0.000 0.000 0.668) 0.668 5.959 ( 0.000 0.000 -2.224) 2.224 5.973 ( 0.000 0.000 -2.064) 2.064 6.102 ( 0.000 0.000 0.746) 0.746 6.131 ( 0.000 0.000 -0.227) 0.227 6.144 ( 0.000 0.000 -0.523) 0.523 6.148 ( 0.000 0.000 -1.109) 1.109 6.207 ( 0.000 0.000 1.327) 1.327 6.223 ( 0.000 0.000 1.529) 1.529 6.236 ( 0.000 0.000 0.984) 0.984 6.257 ( 0.000 0.000 -0.312) 0.312 6.287 ( 0.000 0.000 1.119) 1.119 6.299 ( 0.000 0.000 0.675) 0.675 6.304 ( 0.000 0.000 0.677) 0.677 6.337 ( 0.000 0.000 -0.332) 0.332 6.400 ( 0.000 0.000 1.411) 1.411 6.437 ( 0.000 0.000 0.958) 0.958 6.489 ( 0.000 0.000 -0.944) 0.944 6.506 ( 0.000 0.000 -2.146) 2.146 6.550 ( 0.000 0.000 0.099) 0.099 6.575 ( 0.000 0.000 1.231) 1.231 6.580 ( 0.000 0.000 -0.572) 0.572 6.638 ( 0.000 0.000 -1.494) 1.494 6.756 ( 0.000 0.000 0.241) 0.241 6.780 ( 0.000 0.000 -0.775) 0.775 6.818 ( 0.000 0.000 0.573) 0.573 6.877 ( 0.000 0.000 -1.711) 1.711 7.018 ( 0.000 0.000 0.267) 0.267 7.021 ( 0.000 0.000 0.416) 0.416 7.033 ( 0.000 0.000 -0.206) 0.206 7.042 ( 0.000 0.000 -0.779) 0.779 7.128 ( 0.000 0.000 2.166) 2.166 7.158 ( 0.000 0.000 1.041) 1.041 7.180 ( 0.000 0.000 0.009) 0.009 7.198 ( 0.000 0.000 -0.768) 0.768 7.667 ( 0.000 0.000 3.110) 3.110 7.733 ( 0.000 0.000 0.274) 0.274 7.748 ( 0.000 0.000 -0.274) 0.274 7.842 ( 0.000 0.000 -3.594) 3.594 8.521 ( 0.000 0.000 1.286) 1.286 8.590 ( 0.000 0.000 -1.301) 1.301 8.729 ( 0.000 0.000 -1.204) 1.204 8.779 ( 0.000 0.000 -3.219) 3.219 9.098 ( 0.000 0.000 1.841) 1.841 9.131 ( 0.000 0.000 1.062) 1.062 9.173 ( 0.000 0.000 -0.463) 0.463 9.175 ( 0.000 0.000 -1.025) 1.025 9.345 ( 0.000 0.000 3.863) 3.863 9.354 ( 0.000 0.000 1.510) 1.510 9.385 ( 0.000 0.000 1.952) 1.952 9.429 ( 0.000 0.000 -1.171) 1.171 9.881 ( 0.000 0.000 2.750) 2.750 9.882 ( 0.000 0.000 3.072) 3.072 9.897 ( 0.000 0.000 2.498) 2.498 9.973 ( 0.000 0.000 0.051) 0.051 10.127 ( 0.000 0.000 -1.026) 1.026 10.144 ( 0.000 0.000 -0.839) 0.839 10.216 ( 0.000 0.000 -1.942) 1.942 10.219 ( 0.000 0.000 -2.350) 2.350 10.315 ( 0.000 0.000 0.620) 0.620 10.380 ( 0.000 0.000 0.571) 0.571 10.407 ( 0.000 0.000 -1.496) 1.496 10.437 ( 0.000 0.000 -2.052) 2.052 10.597 ( 0.000 0.000 -1.391) 1.391 10.622 ( 0.000 0.000 -3.106) 3.106 10.743 ( 0.000 0.000 0.596) 0.596 10.770 ( 0.000 0.000 -0.091) 0.091 10.975 ( 0.000 0.000 0.295) 0.295 10.984 ( 0.000 0.000 0.778) 0.778 10.994 ( 0.000 0.000 0.508) 0.508 11.010 ( 0.000 0.000 -1.096) 1.096 11.059 ( 0.000 0.000 0.529) 0.529 11.067 ( 0.000 0.000 0.241) 0.241 11.139 ( 0.000 0.000 0.795) 0.795 11.156 ( 0.000 0.000 -0.554) 0.554 11.247 ( 0.000 0.000 0.238) 0.238 11.255 ( 0.000 0.000 0.899) 0.899 11.255 ( 0.000 0.000 -0.383) 0.383 11.274 ( 0.000 0.000 0.095) 0.095 ======================= Grid point 16 (8/18) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 10.003 0.000 14.252) 17.412 0.591 ( 12.165 0.000 13.613) 18.257 0.817 ( -13.129 0.000 5.985) 14.428 0.917 ( -13.670 0.000 9.051) 16.395 0.967 ( 17.787 0.000 23.570) 29.529 1.164 ( 1.568 0.000 -11.602) 11.707 1.211 ( -0.242 0.000 -7.758) 7.762 1.255 ( -4.346 0.000 -4.456) 6.224 1.333 ( -0.997 0.000 -6.139) 6.219 1.346 ( -3.907 0.000 1.425) 4.159 1.489 ( -4.588 0.000 5.318) 7.024 1.505 ( 2.386 0.000 0.703) 2.488 1.557 ( 2.344 0.000 0.675) 2.439 1.579 ( -0.214 0.000 1.519) 1.534 1.593 ( 0.645 0.000 3.840) 3.894 1.607 ( -1.357 0.000 2.009) 2.424 1.679 ( -2.996 0.000 -0.827) 3.108 1.706 ( -3.549 0.000 -1.732) 3.949 1.720 ( 2.215 0.000 -1.155) 2.499 1.755 ( 0.078 0.000 1.554) 1.556 1.783 ( 1.938 0.000 -1.299) 2.333 1.821 ( -1.320 0.000 -0.184) 1.333 1.829 ( -0.208 0.000 -0.638) 0.671 1.845 ( 2.741 0.000 0.335) 2.761 1.852 ( -1.227 0.000 -2.196) 2.516 1.900 ( -2.985 0.000 -2.848) 4.125 1.917 ( 1.345 0.000 -0.320) 1.383 1.938 ( -1.929 0.000 -0.327) 1.957 1.945 ( 1.585 0.000 0.697) 1.731 1.963 ( 0.208 0.000 -1.313) 1.329 1.990 ( -0.238 0.000 1.304) 1.326 1.994 ( -0.435 0.000 -2.278) 2.319 2.085 ( 2.069 0.000 -0.376) 2.103 2.110 ( -0.998 0.000 -1.657) 1.935 2.124 ( 1.955 0.000 -4.493) 4.900 2.137 ( 2.019 0.000 0.331) 2.046 2.165 ( 0.702 0.000 -5.953) 5.994 2.200 ( -1.671 0.000 -5.237) 5.497 2.218 ( 1.468 0.000 -1.585) 2.160 2.224 ( 0.788 0.000 0.407) 0.887 2.248 ( 0.592 0.000 -0.624) 0.860 2.256 ( -1.062 0.000 0.626) 1.233 2.288 ( 0.903 0.000 -4.930) 5.012 2.300 ( 2.080 0.000 -1.186) 2.395 2.327 ( 1.128 0.000 -4.628) 4.763 2.345 ( -1.108 0.000 -3.341) 3.520 2.350 ( 1.272 0.000 -1.678) 2.105 2.384 ( -1.728 0.000 -3.966) 4.327 2.417 ( 2.246 0.000 -3.981) 4.571 2.430 ( -2.946 0.000 -3.375) 4.480 2.457 ( 1.047 0.000 0.374) 1.112 2.478 ( -0.718 0.000 -2.415) 2.520 2.499 ( 0.755 0.000 -0.076) 0.759 2.504 ( -0.934 0.000 0.112) 0.941 2.522 ( 0.502 0.000 -1.025) 1.141 2.556 ( -1.903 0.000 -2.147) 2.869 2.634 ( 2.644 0.000 0.820) 2.768 2.665 ( 1.211 0.000 2.857) 3.103 2.694 ( 0.768 0.000 -0.017) 0.768 2.730 ( -3.382 0.000 0.966) 3.518 2.802 ( 2.272 0.000 -0.652) 2.364 2.822 ( 0.360 0.000 -0.886) 0.957 2.850 ( 2.292 0.000 -2.294) 3.243 2.856 ( -0.729 0.000 0.786) 1.072 2.909 ( 0.173 0.000 1.635) 1.645 2.911 ( -2.203 0.000 1.974) 2.958 2.955 ( -0.362 0.000 1.404) 1.450 2.977 ( -4.217 0.000 1.471) 4.466 3.001 ( 1.891 0.000 0.210) 1.903 3.059 ( -3.065 0.000 0.227) 3.073 3.089 ( -0.136 0.000 1.173) 1.181 3.096 ( -1.056 0.000 -0.870) 1.369 3.131 ( 0.516 0.000 1.808) 1.880 3.135 ( -0.243 0.000 3.132) 3.142 3.169 ( 1.617 0.000 1.972) 2.550 3.193 ( -0.274 0.000 0.909) 0.949 3.203 ( 0.010 0.000 1.776) 1.776 3.209 ( 0.069 0.000 3.572) 3.573 3.263 ( 1.457 0.000 0.458) 1.527 3.282 ( -0.767 0.000 2.144) 2.277 3.345 ( 1.133 0.000 1.328) 1.745 3.362 ( -0.394 0.000 1.318) 1.376 3.393 ( 0.164 0.000 0.181) 0.244 3.406 ( -1.121 0.000 -0.430) 1.201 3.663 ( 0.500 0.000 0.990) 1.109 3.673 ( -0.459 0.000 1.102) 1.194 3.759 ( 0.957 0.000 -1.774) 2.016 3.769 ( 0.997 0.000 -3.660) 3.794 3.798 ( 1.931 0.000 0.315) 1.956 3.827 ( 1.278 0.000 -0.776) 1.496 3.831 ( -0.725 0.000 0.045) 0.727 3.850 ( -1.459 0.000 -0.277) 1.485 3.981 ( 1.878 0.000 0.034) 1.879 4.007 ( 1.655 0.000 -0.416) 1.706 4.019 ( -2.027 0.000 0.747) 2.161 4.044 ( 2.292 0.000 -1.191) 2.583 4.045 ( -1.546 0.000 -0.425) 1.604 4.072 ( -0.973 0.000 0.205) 0.994 4.089 ( 2.455 0.000 -1.175) 2.722 4.131 ( -1.397 0.000 0.443) 1.466 4.131 ( 1.310 0.000 0.727) 1.498 4.154 ( -0.921 0.000 -0.635) 1.118 4.192 ( 1.795 0.000 -0.814) 1.971 4.215 ( -0.596 0.000 -0.993) 1.158 4.331 ( 0.376 0.000 1.886) 1.923 4.338 ( -0.299 0.000 1.500) 1.529 4.355 ( 0.430 0.000 1.776) 1.828 4.363 ( -0.304 0.000 1.107) 1.148 4.430 ( 0.502 0.000 2.823) 2.867 4.449 ( -1.465 0.000 2.677) 3.052 4.534 ( 2.232 0.000 0.193) 2.241 4.575 ( -1.828 0.000 0.801) 1.996 4.594 ( -0.106 0.000 0.429) 0.441 4.604 ( -0.624 0.000 0.229) 0.664 4.649 ( -0.051 0.000 -0.197) 0.204 4.650 ( -0.072 0.000 1.484) 1.486 4.682 ( 1.259 0.000 -1.607) 2.042 4.703 ( -0.508 0.000 -0.756) 0.911 4.840 ( 0.359 0.000 -3.568) 3.586 4.842 ( 0.236 0.000 -3.358) 3.367 4.861 ( 0.481 0.000 0.552) 0.732 4.869 ( -0.298 0.000 0.270) 0.402 4.904 ( 0.454 0.000 -1.450) 1.519 4.915 ( -0.167 0.000 -1.007) 1.021 4.989 ( -0.017 0.000 0.795) 0.795 5.008 ( -2.646 0.000 2.008) 3.322 5.011 ( 1.195 0.000 -0.373) 1.252 5.046 ( -2.262 0.000 0.091) 2.264 5.375 ( 0.705 0.000 1.338) 1.512 5.392 ( -1.018 0.000 1.564) 1.866 5.453 ( 2.060 0.000 -2.524) 3.258 5.476 ( -0.419 0.000 -1.740) 1.790 5.599 ( 1.170 0.000 -0.445) 1.252 5.607 ( 0.004 0.000 -0.043) 0.043 5.622 ( 0.377 0.000 -0.642) 0.744 5.626 ( 0.117 0.000 -1.074) 1.081 5.883 ( 1.022 0.000 0.765) 1.276 5.897 ( -0.083 0.000 0.537) 0.544 5.966 ( 0.191 0.000 -2.550) 2.557 5.968 ( -0.280 0.000 -2.037) 2.056 6.107 ( 0.448 0.000 0.696) 0.828 6.121 ( -1.108 0.000 0.803) 1.368 6.140 ( 0.406 0.000 -0.515) 0.656 6.147 ( -0.203 0.000 -0.978) 0.999 6.203 ( -0.321 0.000 1.412) 1.448 6.204 ( -0.649 0.000 1.598) 1.725 6.253 ( 0.868 0.000 0.495) 0.999 6.261 ( 0.121 0.000 -0.038) 0.127 6.285 ( 0.099 0.000 0.836) 0.842 6.295 ( -0.726 0.000 0.666) 0.985 6.309 ( 0.780 0.000 0.628) 1.001 6.326 ( -0.951 0.000 -0.009) 0.951 6.403 ( 0.669 0.000 1.638) 1.769 6.423 ( -1.149 0.000 1.059) 1.563 6.498 ( 0.653 0.000 -0.966) 1.166 6.508 ( -0.379 0.000 -1.179) 1.239 6.559 ( 2.022 0.000 0.023) 2.023 6.580 ( 0.251 0.000 0.775) 0.815 6.620 ( 0.209 0.000 -2.054) 2.065 6.625 ( -1.032 0.000 -1.328) 1.682 6.776 ( 1.669 0.000 -0.192) 1.681 6.804 ( -1.280 0.000 0.312) 1.317 6.810 ( 2.925 0.000 -2.211) 3.667 6.862 ( -1.742 0.000 -2.162) 2.777 7.019 ( 0.294 0.000 0.399) 0.496 7.025 ( -0.066 0.000 0.107) 0.126 7.033 ( 0.434 0.000 0.032) 0.435 7.044 ( -0.256 0.000 -0.573) 0.628 7.139 ( 0.817 0.000 1.167) 1.424 7.153 ( -0.520 0.000 0.899) 1.039 7.178 ( -0.042 0.000 0.082) 0.092 7.186 ( -0.808 0.000 -0.206) 0.833 7.670 ( 0.429 0.000 3.070) 3.100 7.692 ( -2.027 0.000 2.577) 3.279 7.782 ( 2.416 0.000 -1.535) 2.862 7.825 ( -1.724 0.000 -3.025) 3.482 8.581 ( 4.362 0.000 0.021) 4.362 8.673 ( -4.600 0.000 -0.314) 4.611 8.691 ( 6.726 0.000 -6.761) 9.536 8.772 ( -1.769 0.000 -5.389) 5.672 9.105 ( 0.682 0.000 1.708) 1.839 9.121 ( -0.851 0.000 1.322) 1.573 9.176 ( 0.173 0.000 -0.692) 0.713 9.177 ( 0.087 0.000 -1.020) 1.024 9.347 ( 0.189 0.000 3.770) 3.774 9.352 ( -0.226 0.000 2.421) 2.432 9.388 ( 0.386 0.000 2.032) 2.068 9.406 ( -1.546 0.000 1.468) 2.132 9.883 ( 0.138 0.000 2.815) 2.818 9.884 ( 0.098 0.000 3.002) 3.004 9.910 ( 1.385 0.000 3.019) 3.321 9.948 ( -2.212 0.000 2.262) 3.164 10.123 ( 0.582 0.000 0.069) 0.586 10.169 ( 1.800 0.000 -1.431) 2.299 10.171 ( -4.315 0.000 0.676) 4.368 10.203 ( -1.555 0.000 -1.827) 2.399 10.306 ( -0.638 0.000 1.100) 1.271 10.310 ( -2.304 0.000 3.892) 4.523 10.407 ( 0.013 0.000 -1.375) 1.376 10.409 ( -0.391 0.000 -0.604) 0.719 10.620 ( 2.380 0.000 -1.271) 2.698 10.646 ( 2.208 0.000 -2.260) 3.160 10.680 ( -3.768 0.000 -0.151) 3.771 10.704 ( -3.652 0.000 -0.403) 3.674 10.942 ( 1.115 0.000 2.595) 2.824 10.966 ( -1.135 0.000 1.594) 1.956 11.014 ( 1.261 0.000 -0.321) 1.301 11.035 ( -0.755 0.000 -1.005) 1.257 11.080 ( 1.473 0.000 0.372) 1.520 11.114 ( -1.863 0.000 0.594) 1.956 11.134 ( 2.470 0.000 -2.761) 3.705 11.156 ( -0.398 0.000 -1.045) 1.118 11.251 ( 0.304 0.000 0.077) 0.313 11.255 ( -0.077 0.000 0.376) 0.384 11.262 ( 0.602 0.000 -0.057) 0.605 11.273 ( -0.318 0.000 -0.071) 0.326 ======================= Grid point 18 (9/18) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 12.314 11.814) 17.065 0.624 ( 0.000 12.712 12.414) 17.768 0.983 ( 0.000 12.971 18.476) 22.575 1.038 ( 0.000 0.200 1.520) 1.533 1.085 ( 0.000 2.321 2.959) 3.760 1.172 ( 0.000 4.895 -1.315) 5.068 1.224 ( 0.000 -2.316 -10.699) 10.946 1.278 ( 0.000 5.675 -0.884) 5.743 1.297 ( 0.000 3.054 2.154) 3.737 1.390 ( 0.000 -0.803 -2.982) 3.088 1.419 ( 0.000 -3.902 -5.143) 6.456 1.480 ( 0.000 -1.451 -1.229) 1.902 1.521 ( 0.000 -2.166 -2.453) 3.272 1.569 ( 0.000 -4.838 4.606) 6.680 1.593 ( 0.000 -2.013 -1.386) 2.444 1.651 ( 0.000 -1.683 -0.601) 1.787 1.681 ( 0.000 -3.087 2.208) 3.796 1.685 ( 0.000 -1.657 -0.293) 1.683 1.696 ( 0.000 1.930 -2.162) 2.898 1.745 ( 0.000 -4.898 1.336) 5.077 1.752 ( 0.000 -2.890 2.018) 3.525 1.799 ( 0.000 -1.090 0.891) 1.408 1.840 ( 0.000 0.804 2.604) 2.726 1.859 ( 0.000 -1.701 0.829) 1.893 1.883 ( 0.000 2.200 -3.638) 4.251 1.893 ( 0.000 0.056 1.385) 1.386 1.920 ( 0.000 0.151 1.444) 1.452 1.925 ( 0.000 1.678 0.170) 1.686 1.965 ( 0.000 1.676 -2.094) 2.682 1.976 ( 0.000 1.414 1.354) 1.958 2.008 ( 0.000 0.279 -3.949) 3.958 2.059 ( 0.000 -0.087 -1.887) 1.889 2.070 ( 0.000 0.688 0.675) 0.964 2.103 ( 0.000 3.993 -1.917) 4.430 2.115 ( 0.000 -0.010 -1.902) 1.902 2.118 ( 0.000 -1.635 -3.297) 3.680 2.152 ( 0.000 3.140 1.389) 3.434 2.161 ( 0.000 0.021 -1.442) 1.442 2.232 ( 0.000 2.361 -4.672) 5.235 2.239 ( 0.000 0.823 -2.119) 2.273 2.250 ( 0.000 2.037 -2.267) 3.048 2.270 ( 0.000 2.132 -1.153) 2.424 2.303 ( 0.000 2.095 -1.642) 2.662 2.320 ( 0.000 1.532 -5.357) 5.572 2.325 ( 0.000 2.065 -1.851) 2.773 2.336 ( 0.000 -0.580 0.349) 0.677 2.370 ( 0.000 2.669 -0.457) 2.708 2.394 ( 0.000 -0.350 -3.445) 3.463 2.413 ( 0.000 -1.303 -0.686) 1.473 2.438 ( 0.000 2.861 2.389) 3.727 2.458 ( 0.000 1.053 -2.467) 2.682 2.484 ( 0.000 0.196 -0.729) 0.755 2.499 ( 0.000 1.082 -1.446) 1.807 2.553 ( 0.000 1.158 0.108) 1.163 2.562 ( 0.000 2.398 -3.448) 4.200 2.572 ( 0.000 -2.288 -0.152) 2.293 2.624 ( 0.000 0.726 2.797) 2.890 2.663 ( 0.000 2.750 -2.734) 3.878 2.726 ( 0.000 3.573 -1.802) 4.002 2.759 ( 0.000 -0.818 -0.762) 1.118 2.769 ( 0.000 -0.043 0.239) 0.243 2.801 ( 0.000 -0.899 -0.621) 1.093 2.846 ( 0.000 1.707 0.875) 1.918 2.865 ( 0.000 0.366 0.265) 0.452 2.870 ( 0.000 -2.997 1.196) 3.227 2.913 ( 0.000 -2.781 -0.093) 2.782 2.937 ( 0.000 -2.709 1.937) 3.330 2.954 ( 0.000 -0.180 3.395) 3.400 3.040 ( 0.000 -2.652 2.589) 3.706 3.042 ( 0.000 -4.016 0.316) 4.029 3.069 ( 0.000 -2.823 0.278) 2.836 3.080 ( 0.000 -2.427 1.249) 2.729 3.108 ( 0.000 -0.403 -0.943) 1.026 3.109 ( 0.000 -1.367 -0.106) 1.371 3.140 ( 0.000 -1.742 1.491) 2.293 3.146 ( 0.000 -1.043 -0.546) 1.178 3.221 ( 0.000 0.696 2.397) 2.496 3.243 ( 0.000 3.089 1.241) 3.329 3.248 ( 0.000 -0.671 0.064) 0.674 3.273 ( 0.000 -0.444 0.731) 0.855 3.317 ( 0.000 -1.027 1.998) 2.247 3.352 ( 0.000 -0.766 2.102) 2.237 3.377 ( 0.000 -0.863 1.210) 1.486 3.403 ( 0.000 -0.767 0.594) 0.970 3.626 ( 0.000 -1.911 1.104) 2.208 3.662 ( 0.000 -1.987 0.699) 2.107 3.669 ( 0.000 -0.609 0.206) 0.643 3.755 ( 0.000 -0.465 0.292) 0.549 3.788 ( 0.000 -1.778 -3.358) 3.800 3.799 ( 0.000 0.300 -0.027) 0.301 3.843 ( 0.000 -1.140 0.381) 1.202 3.853 ( 0.000 -1.675 0.145) 1.681 3.926 ( 0.000 -2.087 1.019) 2.322 3.973 ( 0.000 -2.613 -1.466) 2.997 3.975 ( 0.000 -2.721 0.264) 2.734 4.020 ( 0.000 -0.747 -1.501) 1.676 4.027 ( 0.000 0.236 1.506) 1.525 4.091 ( 0.000 1.016 0.215) 1.038 4.096 ( 0.000 1.449 1.041) 1.784 4.130 ( 0.000 1.647 0.609) 1.756 4.148 ( 0.000 0.661 1.997) 2.103 4.202 ( 0.000 1.642 -1.873) 2.491 4.235 ( 0.000 3.143 -0.861) 3.259 4.272 ( 0.000 2.010 -2.686) 3.355 4.339 ( 0.000 0.821 1.887) 2.058 4.348 ( 0.000 0.061 1.817) 1.819 4.363 ( 0.000 1.823 0.979) 2.069 4.372 ( 0.000 -0.327 1.489) 1.525 4.443 ( 0.000 1.793 1.561) 2.377 4.493 ( 0.000 -0.878 0.789) 1.181 4.500 ( 0.000 1.873 0.843) 2.054 4.565 ( 0.000 -2.935 -2.059) 3.585 4.590 ( 0.000 -1.044 0.271) 1.078 4.602 ( 0.000 -0.507 2.903) 2.947 4.619 ( 0.000 -1.810 0.399) 1.853 4.622 ( 0.000 -2.061 2.329) 3.110 4.668 ( 0.000 -0.233 -3.123) 3.131 4.690 ( 0.000 -0.891 0.289) 0.937 4.819 ( 0.000 -0.376 -3.939) 3.957 4.850 ( 0.000 -0.042 -0.066) 0.079 4.859 ( 0.000 0.434 -1.598) 1.656 4.880 ( 0.000 -0.199 -3.803) 3.808 4.881 ( 0.000 -0.042 2.043) 2.043 4.947 ( 0.000 1.257 -0.636) 1.409 5.003 ( 0.000 1.027 0.838) 1.325 5.007 ( 0.000 1.187 0.093) 1.191 5.052 ( 0.000 -0.933 1.373) 1.660 5.074 ( 0.000 1.363 0.275) 1.390 5.358 ( 0.000 -0.777 0.514) 0.931 5.373 ( 0.000 -0.484 0.286) 0.562 5.392 ( 0.000 -1.019 1.366) 1.705 5.460 ( 0.000 -1.307 -0.772) 1.518 5.555 ( 0.000 -1.317 0.367) 1.367 5.583 ( 0.000 -1.315 -0.719) 1.499 5.612 ( 0.000 -0.477 -0.731) 0.873 5.620 ( 0.000 -0.487 -1.608) 1.680 5.898 ( 0.000 0.367 0.597) 0.701 5.902 ( 0.000 2.243 0.872) 2.407 5.972 ( 0.000 0.936 -1.463) 1.737 5.972 ( 0.000 -0.135 -2.133) 2.137 6.108 ( 0.000 0.639 0.747) 0.983 6.124 ( 0.000 0.158 1.192) 1.202 6.148 ( 0.000 1.194 -0.357) 1.246 6.153 ( 0.000 -0.109 -0.640) 0.649 6.215 ( 0.000 0.399 0.835) 0.926 6.226 ( 0.000 -0.031 0.049) 0.058 6.227 ( 0.000 0.027 0.961) 0.962 6.269 ( 0.000 -0.509 0.367) 0.628 6.285 ( 0.000 -0.659 1.182) 1.353 6.323 ( 0.000 2.831 0.509) 2.876 6.331 ( 0.000 0.883 0.511) 1.020 6.343 ( 0.000 0.545 -0.770) 0.944 6.410 ( 0.000 1.630 1.409) 2.155 6.429 ( 0.000 -0.292 1.129) 1.166 6.510 ( 0.000 2.473 -0.788) 2.595 6.513 ( 0.000 0.011 -1.705) 1.705 6.579 ( 0.000 2.088 1.606) 2.634 6.582 ( 0.000 2.859 0.405) 2.887 6.652 ( 0.000 3.222 -1.356) 3.496 6.659 ( 0.000 1.475 -0.465) 1.546 6.763 ( 0.000 0.298 0.148) 0.333 6.773 ( 0.000 -0.583 -0.225) 0.624 6.815 ( 0.000 -0.449 0.442) 0.630 6.883 ( 0.000 0.318 -2.010) 2.035 6.985 ( 0.000 -1.016 0.193) 1.034 7.001 ( 0.000 -0.872 -0.232) 0.902 7.052 ( 0.000 0.131 -0.021) 0.133 7.056 ( 0.000 0.016 0.062) 0.064 7.126 ( 0.000 -0.033 1.176) 1.177 7.156 ( 0.000 -1.506 0.228) 1.523 7.171 ( 0.000 -0.896 0.019) 0.896 7.178 ( 0.000 -0.969 -0.507) 1.093 7.708 ( 0.000 3.258 3.854) 5.047 7.726 ( 0.000 1.944 1.233) 2.302 7.778 ( 0.000 2.228 -0.095) 2.230 8.112 ( 0.000 9.417 -15.855) 18.441 8.496 ( 0.000 -1.888 1.082) 2.176 8.545 ( 0.000 -3.190 -0.339) 3.208 8.677 ( 0.000 -4.105 -2.169) 4.643 8.685 ( 0.000 -7.349 -1.922) 7.596 9.124 ( 0.000 2.151 1.741) 2.767 9.167 ( 0.000 2.347 -0.144) 2.352 9.187 ( 0.000 1.227 -0.588) 1.361 9.198 ( 0.000 1.447 -0.631) 1.579 9.307 ( 0.000 -2.386 4.017) 4.672 9.351 ( 0.000 -0.166 1.157) 1.169 9.378 ( 0.000 -0.421 1.489) 1.548 9.400 ( 0.000 -2.602 1.443) 2.976 9.880 ( 0.000 -0.026 2.163) 2.164 9.881 ( 0.000 -0.057 2.982) 2.983 9.895 ( 0.000 -0.084 1.980) 1.982 9.944 ( 0.000 -2.137 2.073) 2.977 10.116 ( 0.000 -0.832 -0.372) 0.911 10.146 ( 0.000 0.167 -1.151) 1.163 10.196 ( 0.000 -2.681 -0.349) 2.703 10.203 ( 0.000 -1.040 -1.890) 2.158 10.267 ( 0.000 -5.080 3.919) 6.416 10.296 ( 0.000 -1.440 0.279) 1.467 10.344 ( 0.000 -2.892 -0.159) 2.896 10.371 ( 0.000 -2.795 -1.202) 3.043 10.564 ( 0.000 -2.079 -1.378) 2.494 10.603 ( 0.000 -1.119 -3.448) 3.625 10.687 ( 0.000 -3.950 0.156) 3.953 10.689 ( 0.000 -2.800 -0.330) 2.819 10.925 ( 0.000 0.852 1.946) 2.125 10.967 ( 0.000 -1.496 0.225) 1.513 10.987 ( 0.000 -0.671 1.211) 1.385 11.008 ( 0.000 -0.680 -0.203) 0.710 11.059 ( 0.000 0.179 0.255) 0.311 11.076 ( 0.000 0.921 -0.386) 0.998 11.184 ( 0.000 -0.689 0.992) 1.208 11.195 ( 0.000 0.769 0.481) 0.907 11.268 ( 0.000 4.285 0.891) 4.377 11.319 ( 0.000 4.167 0.054) 4.167 11.326 ( 0.000 3.855 0.320) 3.868 11.453 ( 0.000 6.211 -8.373) 10.425 ======================= Grid point 19 (10/18) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 6.277 7.756 12.886) 16.298 0.672 ( 5.165 9.134 9.207) 13.959 0.845 ( -9.297 3.535 9.639) 13.850 0.943 ( -10.988 6.329 6.644) 14.315 1.162 ( 7.114 4.974 1.313) 8.779 1.207 ( 5.716 7.853 -0.893) 9.754 1.227 ( 1.516 2.165 -8.199) 8.614 1.291 ( -0.328 -0.015 -8.086) 8.093 1.340 ( 0.385 2.344 -2.488) 3.440 1.405 ( -3.162 -1.380 3.251) 4.741 1.460 ( 3.435 1.282 1.078) 3.822 1.495 ( 4.768 -3.275 -1.150) 5.898 1.524 ( 1.397 -1.937 0.736) 2.499 1.553 ( -2.273 -1.944 4.443) 5.356 1.586 ( -0.679 -0.720 1.401) 1.715 1.627 ( -3.280 -0.485 3.147) 4.571 1.644 ( -2.387 -0.616 -0.191) 2.473 1.667 ( -5.078 -0.068 2.327) 5.586 1.701 ( -1.416 -1.654 1.430) 2.605 1.730 ( 0.866 -3.126 2.287) 3.969 1.754 ( 1.169 -0.412 -2.093) 2.433 1.782 ( 1.873 -0.387 -0.834) 2.087 1.812 ( -2.470 -0.453 -0.610) 2.584 1.848 ( -0.213 -1.080 2.022) 2.303 1.869 ( 0.373 -1.160 -0.761) 1.437 1.900 ( 1.685 0.204 -0.537) 1.780 1.920 ( -0.865 -0.516 -2.005) 2.243 1.931 ( -1.639 0.252 -2.460) 2.967 1.941 ( 0.252 0.531 0.288) 0.654 1.976 ( -0.247 -0.549 -1.248) 1.386 2.002 ( -1.294 1.746 -2.496) 3.310 2.032 ( -0.821 1.368 -2.571) 3.026 2.068 ( -1.214 0.507 0.595) 1.443 2.081 ( -0.821 -1.040 -2.600) 2.918 2.128 ( 1.998 -0.410 -1.284) 2.410 2.144 ( 1.936 0.340 -1.485) 2.463 2.174 ( -0.409 -0.666 -2.684) 2.795 2.198 ( 0.222 2.304 -3.162) 3.919 2.206 ( 0.937 0.457 -2.235) 2.466 2.239 ( 0.400 0.830 -2.668) 2.823 2.251 ( -0.652 1.940 -0.744) 2.178 2.285 ( 0.284 0.310 -1.502) 1.560 2.309 ( 0.035 0.478 -4.126) 4.154 2.328 ( 2.236 2.096 -0.976) 3.216 2.340 ( 0.799 1.464 -2.586) 3.077 2.361 ( -0.054 0.697 -2.193) 2.302 2.374 ( 0.672 3.016 -2.736) 4.127 2.407 ( 0.966 0.279 -1.709) 1.983 2.417 ( 0.463 0.280 1.373) 1.476 2.433 ( 0.240 0.258 -3.034) 3.054 2.454 ( -1.502 1.023 -1.044) 2.095 2.478 ( -0.365 3.052 -2.139) 3.745 2.496 ( -0.760 0.491 -0.655) 1.117 2.521 ( -2.029 0.328 1.305) 2.435 2.552 ( 0.312 1.884 -1.780) 2.610 2.573 ( -0.790 0.531 -0.704) 1.184 2.633 ( 1.443 -0.037 0.763) 1.633 2.675 ( 1.848 0.876 1.369) 2.461 2.716 ( -0.170 1.678 0.163) 1.694 2.754 ( -1.894 1.781 0.733) 2.701 2.803 ( 0.848 -1.538 -0.999) 2.020 2.814 ( 1.892 -0.437 -1.042) 2.203 2.846 ( -0.496 0.520 -0.599) 0.936 2.863 ( -0.218 -1.242 -3.171) 3.412 2.881 ( 2.270 -0.633 2.413) 3.373 2.911 ( 0.310 -1.660 0.114) 1.693 2.935 ( -1.756 -0.429 2.704) 3.252 2.956 ( -0.151 -2.008 0.698) 2.131 2.979 ( -1.570 -1.010 1.322) 2.288 3.032 ( -2.547 -2.037 0.264) 3.272 3.051 ( -0.696 -3.290 2.597) 4.249 3.076 ( -0.503 -3.213 2.281) 3.972 3.093 ( 0.568 -1.506 0.106) 1.613 3.117 ( -0.046 -0.363 -0.728) 0.815 3.142 ( 0.803 -1.907 1.178) 2.380 3.168 ( 0.628 -1.948 0.413) 2.088 3.219 ( -0.401 0.894 1.246) 1.585 3.233 ( -0.775 0.884 2.627) 2.878 3.271 ( 1.385 0.669 0.526) 1.625 3.290 ( 0.918 0.393 0.336) 1.054 3.331 ( 1.231 -0.784 1.777) 2.299 3.348 ( -0.412 -0.821 2.162) 2.349 3.381 ( 0.298 -0.270 0.798) 0.894 3.399 ( -0.568 -0.443 0.857) 1.120 3.645 ( 0.089 -1.605 0.517) 1.689 3.660 ( 0.253 -1.667 0.556) 1.776 3.692 ( 2.584 -2.826 -0.554) 3.869 3.740 ( -2.036 -2.082 -1.912) 3.483 3.781 ( 1.735 -1.088 1.077) 2.315 3.821 ( -1.327 -0.863 0.219) 1.598 3.837 ( 0.194 -0.975 -0.701) 1.216 3.846 ( -0.018 -0.408 -0.492) 0.639 3.945 ( 1.398 -3.729 0.646) 4.034 3.964 ( -0.575 -3.496 -0.107) 3.545 3.987 ( 0.707 -1.763 -0.977) 2.136 4.011 ( -0.752 -1.349 -1.161) 1.932 4.045 ( 1.276 0.295 1.351) 1.882 4.078 ( -1.206 0.711 1.488) 2.043 4.093 ( 0.008 1.613 0.133) 1.618 4.140 ( 0.121 0.808 0.568) 0.995 4.157 ( 1.423 1.792 0.930) 2.469 4.189 ( -1.261 2.093 -0.400) 2.476 4.239 ( 0.236 2.237 -2.212) 3.155 4.266 ( -0.305 2.225 -1.770) 2.859 4.339 ( 0.061 0.243 2.075) 2.090 4.347 ( -0.228 -0.221 1.523) 1.555 4.366 ( 0.262 1.920 0.398) 1.978 4.378 ( 0.284 0.597 1.746) 1.867 4.444 ( 0.226 1.347 2.121) 2.523 4.461 ( -1.273 0.701 1.640) 2.191 4.532 ( 1.244 -0.188 -0.254) 1.283 4.559 ( -0.552 -1.649 -1.144) 2.082 4.573 ( -0.883 -1.202 0.766) 1.677 4.590 ( -0.476 -1.191 0.344) 1.328 4.616 ( 0.278 -1.223 2.641) 2.923 4.647 ( 0.911 -0.858 0.742) 1.455 4.668 ( 0.383 -0.959 -1.844) 2.113 4.685 ( -0.654 -1.242 -0.015) 1.403 4.830 ( 0.807 -0.373 -3.599) 3.707 4.844 ( -0.576 -0.005 -1.764) 1.855 4.863 ( 0.324 -0.128 -0.650) 0.738 4.876 ( -0.125 -0.113 1.575) 1.584 4.889 ( 0.390 0.071 -3.271) 3.295 4.933 ( -0.976 0.596 -0.300) 1.183 5.005 ( 0.339 1.630 0.550) 1.753 5.018 ( 0.756 1.339 0.674) 1.679 5.037 ( -0.649 1.451 0.232) 1.606 5.063 ( -1.029 1.135 -0.139) 1.538 5.369 ( 0.347 -0.643 0.997) 1.236 5.382 ( 0.116 -0.719 1.476) 1.646 5.416 ( 2.231 -1.768 -0.863) 2.975 5.453 ( -0.843 -1.717 -0.962) 2.141 5.567 ( 0.860 -1.862 0.116) 2.054 5.585 ( 0.005 -1.602 -0.027) 1.602 5.614 ( 0.186 -0.683 -1.224) 1.414 5.618 ( -0.187 -0.537 -1.534) 1.635 5.903 ( 0.311 1.274 0.298) 1.345 5.912 ( 0.666 1.405 0.732) 1.718 5.967 ( -0.190 0.275 -1.924) 1.952 5.972 ( -0.205 0.288 -1.496) 1.537 6.110 ( 0.116 0.490 1.093) 1.204 6.124 ( -0.002 0.567 0.835) 1.009 6.148 ( 0.052 0.245 -0.445) 0.511 6.156 ( 0.125 0.798 -0.731) 1.089 6.208 ( -0.340 0.444 0.975) 1.124 6.220 ( -0.329 0.520 1.278) 1.419 6.241 ( 0.773 -0.144 0.193) 0.810 6.266 ( -0.055 -0.470 0.505) 0.692 6.294 ( 0.255 -0.099 0.618) 0.676 6.314 ( -0.261 1.315 0.692) 1.509 6.323 ( -0.502 1.644 -0.132) 1.724 6.346 ( -0.100 1.145 -0.864) 1.438 6.416 ( 0.763 1.703 1.954) 2.702 6.430 ( -0.227 0.933 1.688) 1.942 6.504 ( -0.362 0.806 -1.126) 1.432 6.514 ( -0.099 0.846 -1.328) 1.577 6.585 ( 1.061 1.894 1.169) 2.466 6.612 ( -1.260 2.022 0.164) 2.388 6.625 ( 2.278 2.803 -0.631) 3.666 6.683 ( -0.307 1.984 -1.509) 2.511 6.768 ( 0.138 -0.675 -0.134) 0.702 6.790 ( 1.819 -0.667 -0.123) 1.941 6.807 ( 0.018 -0.295 -0.138) 0.326 6.854 ( -2.487 -0.583 -1.659) 3.046 6.993 ( 0.748 -0.857 0.136) 1.146 7.017 ( 0.963 -0.413 -0.554) 1.185 7.034 ( -1.073 -0.175 0.411) 1.162 7.065 ( 0.201 0.351 -0.054) 0.408 7.136 ( 0.802 -0.224 0.600) 1.026 7.152 ( -0.320 -0.992 0.292) 1.082 7.166 ( -0.413 -0.920 -0.065) 1.011 7.171 ( -0.492 -1.028 -0.150) 1.150 7.698 ( -0.404 2.446 2.955) 3.857 7.719 ( -0.368 2.339 3.443) 4.178 7.843 ( 5.695 4.492 -2.867) 7.799 7.992 ( -8.628 8.624 -8.117) 14.653 8.547 ( 3.381 -2.766 -0.099) 4.370 8.597 ( 2.085 -5.517 -1.228) 6.025 8.635 ( -1.054 -4.488 -2.677) 5.331 8.682 ( -1.638 -6.687 -3.427) 7.691 9.132 ( 0.800 2.145 1.476) 2.724 9.153 ( -1.134 2.223 0.577) 2.562 9.190 ( 0.073 1.292 -0.586) 1.420 9.201 ( 0.199 1.409 -0.857) 1.661 9.313 ( 0.544 -2.181 3.936) 4.532 9.349 ( -0.386 -0.616 2.656) 2.754 9.371 ( -0.745 -1.110 1.460) 1.979 9.388 ( -0.360 -1.248 1.804) 2.223 9.876 ( -0.061 -0.220 2.380) 2.391 9.885 ( 0.084 -0.039 2.754) 2.756 9.903 ( 0.694 -0.464 2.433) 2.573 9.929 ( -1.112 -1.366 2.607) 3.146 10.111 ( 0.046 -0.802 0.217) 0.832 10.141 ( -1.965 -1.600 0.693) 2.627 10.175 ( 0.719 0.016 -1.395) 1.569 10.197 ( -0.817 -0.454 -1.821) 2.047 10.269 ( 0.526 -2.271 1.474) 2.758 10.288 ( -0.793 -1.604 0.720) 1.928 10.350 ( 0.145 -3.516 -0.912) 3.636 10.364 ( -0.276 -3.083 -0.968) 3.244 10.585 ( 1.887 -2.210 -1.313) 3.189 10.620 ( 1.318 -1.351 -2.849) 3.418 10.650 ( -2.530 -2.860 -0.355) 3.835 10.675 ( -1.379 -1.983 -1.215) 2.704 10.931 ( 0.390 0.123 1.626) 1.677 10.963 ( -0.392 -0.466 1.715) 1.820 10.987 ( 0.555 -1.570 -0.222) 1.680 11.007 ( -0.350 -1.172 0.022) 1.223 11.100 ( 2.362 0.700 -0.116) 2.467 11.106 ( 2.973 0.818 -0.103) 3.086 11.152 ( -2.471 0.368 0.490) 2.546 11.180 ( -1.663 -0.289 0.187) 1.698 11.279 ( 0.733 4.083 0.789) 4.223 11.308 ( -0.541 3.551 1.034) 3.737 11.349 ( 1.899 5.024 -1.321) 5.531 11.403 ( -3.584 6.287 -4.579) 8.563 ======================= Grid point 21 (11/18) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 8.520 5.764) 10.286 0.866 ( 0.000 15.662 1.466) 15.730 1.085 ( 0.000 1.697 1.404) 2.202 1.119 ( 0.000 2.121 2.735) 3.461 1.173 ( 0.000 0.291 -2.406) 2.423 1.189 ( 0.000 1.688 0.586) 1.787 1.285 ( 0.000 -5.547 1.044) 5.645 1.297 ( 0.000 -4.582 -6.085) 7.617 1.350 ( 0.000 -2.141 2.114) 3.008 1.385 ( 0.000 -0.392 -0.221) 0.450 1.388 ( 0.000 6.485 0.770) 6.531 1.429 ( 0.000 3.579 2.408) 4.313 1.460 ( 0.000 1.594 2.121) 2.653 1.524 ( 0.000 -1.268 1.749) 2.160 1.548 ( 0.000 -5.116 -0.458) 5.137 1.609 ( 0.000 -1.848 -1.013) 2.107 1.623 ( 0.000 -2.422 0.139) 2.426 1.666 ( 0.000 -0.179 6.396) 6.399 1.695 ( 0.000 1.392 0.305) 1.425 1.699 ( 0.000 -0.972 0.567) 1.125 1.719 ( 0.000 -0.051 -1.679) 1.680 1.783 ( 0.000 1.125 -1.211) 1.653 1.810 ( 0.000 -1.886 1.660) 2.513 1.851 ( 0.000 1.951 -4.539) 4.941 1.865 ( 0.000 -4.163 -3.240) 5.275 1.904 ( 0.000 -1.224 1.398) 1.858 1.923 ( 0.000 0.873 -7.375) 7.427 1.958 ( 0.000 2.331 -0.244) 2.343 1.973 ( 0.000 -0.694 -3.865) 3.927 1.998 ( 0.000 -0.008 -2.932) 2.932 2.045 ( 0.000 3.316 0.817) 3.415 2.077 ( 0.000 1.462 -4.774) 4.993 2.085 ( 0.000 -0.489 -0.940) 1.060 2.091 ( 0.000 1.455 1.363) 1.994 2.155 ( 0.000 0.558 -0.635) 0.845 2.162 ( 0.000 2.904 -1.909) 3.475 2.191 ( 0.000 -1.667 -2.563) 3.057 2.203 ( 0.000 0.746 -0.208) 0.774 2.254 ( 0.000 0.307 -1.378) 1.411 2.260 ( 0.000 2.386 -0.381) 2.416 2.291 ( 0.000 -0.069 -0.946) 0.948 2.301 ( 0.000 -0.596 -1.147) 1.292 2.315 ( 0.000 1.534 -2.386) 2.836 2.353 ( 0.000 1.021 3.117) 3.280 2.369 ( 0.000 1.469 0.456) 1.539 2.403 ( 0.000 1.368 -2.579) 2.919 2.405 ( 0.000 0.891 -1.978) 2.169 2.427 ( 0.000 2.568 0.962) 2.742 2.436 ( 0.000 4.205 -1.077) 4.341 2.449 ( 0.000 -0.520 0.941) 1.075 2.466 ( 0.000 0.163 -1.141) 1.153 2.510 ( 0.000 -0.616 -0.690) 0.926 2.512 ( 0.000 0.188 1.302) 1.316 2.548 ( 0.000 1.372 0.905) 1.643 2.569 ( 0.000 1.966 -3.094) 3.666 2.611 ( 0.000 -2.374 1.354) 2.733 2.625 ( 0.000 2.768 -1.632) 3.213 2.699 ( 0.000 -1.798 -0.075) 1.800 2.706 ( 0.000 -4.350 -1.118) 4.492 2.726 ( 0.000 -4.100 -3.143) 5.167 2.771 ( 0.000 1.792 -1.714) 2.480 2.807 ( 0.000 1.028 -0.295) 1.069 2.809 ( 0.000 0.762 1.499) 1.681 2.856 ( 0.000 -0.714 1.110) 1.319 2.880 ( 0.000 -0.984 1.218) 1.566 2.889 ( 0.000 1.117 -3.954) 4.109 2.897 ( 0.000 -0.821 3.619) 3.711 2.932 ( 0.000 -0.477 2.769) 2.810 2.954 ( 0.000 -2.715 0.457) 2.753 3.000 ( 0.000 -1.396 0.825) 1.622 3.037 ( 0.000 -0.374 0.051) 0.378 3.038 ( 0.000 -0.481 0.425) 0.642 3.062 ( 0.000 -2.103 -1.023) 2.339 3.090 ( 0.000 -0.797 0.429) 0.905 3.120 ( 0.000 -0.144 -1.361) 1.369 3.133 ( 0.000 -0.385 -0.078) 0.393 3.229 ( 0.000 -0.602 3.276) 3.331 3.239 ( 0.000 0.997 0.915) 1.353 3.279 ( 0.000 0.410 -0.888) 0.978 3.289 ( 0.000 -0.274 -0.374) 0.464 3.311 ( 0.000 1.363 2.747) 3.067 3.351 ( 0.000 0.586 2.328) 2.401 3.366 ( 0.000 -0.385 1.590) 1.636 3.397 ( 0.000 0.159 1.587) 1.595 3.592 ( 0.000 -0.987 1.083) 1.465 3.627 ( 0.000 -0.756 0.966) 1.227 3.652 ( 0.000 -0.725 -0.577) 0.926 3.704 ( 0.000 -2.632 -0.656) 2.713 3.781 ( 0.000 1.016 -0.872) 1.339 3.797 ( 0.000 -1.524 0.467) 1.594 3.808 ( 0.000 -1.795 0.224) 1.809 3.814 ( 0.000 0.355 -0.082) 0.365 3.868 ( 0.000 -2.317 2.168) 3.173 3.917 ( 0.000 -1.839 -0.707) 1.970 3.933 ( 0.000 -0.759 -0.995) 1.251 4.011 ( 0.000 -0.389 -3.565) 3.586 4.060 ( 0.000 1.418 2.289) 2.693 4.113 ( 0.000 0.879 1.431) 1.680 4.115 ( 0.000 0.132 2.145) 2.149 4.147 ( 0.000 -0.102 -0.070) 0.124 4.164 ( 0.000 0.675 1.784) 1.907 4.255 ( 0.000 2.225 -1.355) 2.605 4.277 ( 0.000 -0.267 -0.244) 0.362 4.283 ( 0.000 1.212 -1.402) 1.853 4.347 ( 0.000 -0.689 2.192) 2.298 4.351 ( 0.000 0.236 1.784) 1.799 4.364 ( 0.000 0.034 1.388) 1.388 4.394 ( 0.000 0.516 0.349) 0.623 4.477 ( 0.000 -0.409 0.884) 0.974 4.477 ( 0.000 1.084 1.727) 2.039 4.512 ( 0.000 -1.317 -1.148) 1.747 4.534 ( 0.000 1.223 -0.359) 1.274 4.562 ( 0.000 -1.162 0.397) 1.228 4.572 ( 0.000 -1.637 0.342) 1.672 4.585 ( 0.000 -0.942 0.162) 0.956 4.596 ( 0.000 -0.382 2.529) 2.558 4.664 ( 0.000 -0.179 -2.753) 2.759 4.678 ( 0.000 -0.198 1.512) 1.525 4.816 ( 0.000 0.034 -4.778) 4.778 4.850 ( 0.000 -0.511 -1.479) 1.565 4.853 ( 0.000 0.178 0.125) 0.217 4.874 ( 0.000 -0.256 2.156) 2.171 4.897 ( 0.000 0.972 -3.460) 3.594 4.949 ( 0.000 -0.569 -1.061) 1.204 5.033 ( 0.000 1.184 1.008) 1.555 5.050 ( 0.000 0.101 0.685) 0.692 5.052 ( 0.000 2.296 0.037) 2.297 5.087 ( 0.000 -0.453 -0.198) 0.494 5.345 ( 0.000 -0.253 0.275) 0.374 5.370 ( 0.000 -0.746 1.462) 1.641 5.381 ( 0.000 0.557 -0.947) 1.099 5.434 ( 0.000 -0.791 -0.363) 0.870 5.530 ( 0.000 -0.746 0.733) 1.046 5.565 ( 0.000 -0.368 -0.861) 0.936 5.599 ( 0.000 -0.425 -1.444) 1.505 5.603 ( 0.000 -0.722 -2.181) 2.298 5.907 ( 0.000 0.300 0.347) 0.459 5.947 ( 0.000 1.538 0.174) 1.548 5.967 ( 0.000 -0.425 -1.405) 1.468 5.989 ( 0.000 0.461 -0.458) 0.650 6.128 ( 0.000 0.895 0.442) 0.998 6.132 ( 0.000 0.274 1.621) 1.644 6.157 ( 0.000 0.286 -0.562) 0.631 6.166 ( 0.000 0.142 0.160) 0.214 6.218 ( 0.000 -0.013 0.699) 0.699 6.222 ( 0.000 -0.209 0.298) 0.364 6.228 ( 0.000 0.055 0.502) 0.505 6.264 ( 0.000 -0.036 -1.113) 1.114 6.285 ( 0.000 0.740 1.355) 1.544 6.314 ( 0.000 -1.499 1.685) 2.255 6.358 ( 0.000 1.219 -1.035) 1.599 6.374 ( 0.000 0.443 -0.709) 0.836 6.438 ( 0.000 1.102 1.241) 1.660 6.461 ( 0.000 1.797 0.078) 1.798 6.516 ( 0.000 0.227 0.160) 0.278 6.575 ( 0.000 2.372 -0.425) 2.410 6.634 ( 0.000 2.650 0.440) 2.686 6.640 ( 0.000 1.989 1.041) 2.245 6.680 ( 0.000 0.045 1.877) 1.878 6.697 ( 0.000 -0.466 0.512) 0.692 6.766 ( 0.000 0.733 -0.639) 0.973 6.770 ( 0.000 0.660 -0.190) 0.686 6.794 ( 0.000 -1.259 0.002) 1.259 6.882 ( 0.000 -0.435 -2.044) 2.089 6.985 ( 0.000 -0.599 0.091) 0.605 6.987 ( 0.000 0.947 -0.304) 0.995 7.038 ( 0.000 -1.091 -0.195) 1.109 7.042 ( 0.000 -0.710 -0.047) 0.712 7.114 ( 0.000 -1.498 0.599) 1.614 7.124 ( 0.000 -0.170 -0.010) 0.170 7.150 ( 0.000 -0.606 0.114) 0.616 7.158 ( 0.000 -0.746 -0.151) 0.761 7.768 ( 0.000 1.233 0.747) 1.442 7.775 ( 0.000 2.054 5.047) 5.449 7.818 ( 0.000 1.056 -0.840) 1.350 8.191 ( 0.000 0.182 -10.960) 10.962 8.459 ( 0.000 -1.109 0.805) 1.370 8.493 ( 0.000 -1.157 -0.384) 1.219 8.537 ( 0.000 -4.451 -0.126) 4.452 8.595 ( 0.000 -2.455 -3.472) 4.252 9.171 ( 0.000 1.435 1.455) 2.043 9.209 ( 0.000 1.028 -0.120) 1.035 9.214 ( 0.000 0.945 -0.368) 1.014 9.221 ( 0.000 0.417 -0.218) 0.471 9.281 ( 0.000 0.715 3.864) 3.930 9.333 ( 0.000 -3.182 3.180) 4.498 9.352 ( 0.000 0.246 0.548) 0.601 9.371 ( 0.000 -0.248 0.831) 0.867 9.880 ( 0.000 -0.058 2.781) 2.782 9.883 ( 0.000 0.248 1.352) 1.375 9.895 ( 0.000 0.096 1.147) 1.151 9.906 ( 0.000 -1.040 2.531) 2.736 10.099 ( 0.000 -0.518 0.948) 1.080 10.146 ( 0.000 -0.245 -1.780) 1.797 10.149 ( 0.000 -0.970 -0.095) 0.975 10.184 ( 0.000 -0.333 -1.619) 1.652 10.227 ( 0.000 -0.566 -0.461) 0.730 10.269 ( 0.000 -0.658 -0.261) 0.708 10.282 ( 0.000 -2.049 -0.796) 2.198 10.323 ( 0.000 -1.185 -1.086) 1.607 10.536 ( 0.000 -0.376 -1.248) 1.303 10.584 ( 0.000 -0.574 -3.344) 3.393 10.613 ( 0.000 -2.136 -0.003) 2.136 10.648 ( 0.000 -0.979 -1.918) 2.153 10.944 ( 0.000 0.660 1.497) 1.636 10.945 ( 0.000 -0.483 1.170) 1.266 10.969 ( 0.000 -0.870 1.030) 1.348 10.986 ( 0.000 -0.823 -0.155) 0.837 11.069 ( 0.000 0.537 0.278) 0.604 11.095 ( 0.000 0.562 -0.442) 0.715 11.169 ( 0.000 -0.545 1.291) 1.401 11.200 ( 0.000 0.015 -0.009) 0.018 11.353 ( 0.000 2.322 1.612) 2.827 11.391 ( 0.000 1.899 0.070) 1.900 11.391 ( 0.000 1.672 0.067) 1.673 11.513 ( 0.000 0.717 -4.827) 4.880 ======================= Grid point 22 (12/18) ======================= q-point: ( 0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 1.360 11.701 6.560) 13.483 0.901 ( -0.187 12.131 2.516) 12.390 1.033 ( -0.959 10.701 5.649) 12.138 1.125 ( -2.040 4.812 2.359) 5.734 1.189 ( 0.566 -1.552 -0.791) 1.832 1.215 ( 0.855 -1.977 -0.561) 2.226 1.254 ( -2.148 -4.078 0.303) 4.619 1.281 ( -1.713 -2.831 -2.889) 4.393 1.310 ( 0.111 -1.781 -1.419) 2.279 1.356 ( 1.701 -2.120 -3.937) 4.784 1.399 ( 1.556 -5.223 -0.447) 5.469 1.461 ( -2.469 -3.029 1.153) 4.074 1.514 ( 1.194 0.179 -1.160) 1.674 1.550 ( 0.540 1.842 1.097) 2.211 1.560 ( 1.301 1.328 -2.578) 3.178 1.583 ( 1.395 -1.011 -1.312) 2.165 1.631 ( 1.134 -3.790 2.687) 4.782 1.652 ( -1.215 0.672 2.955) 3.265 1.686 ( 2.308 1.920 3.063) 4.289 1.730 ( -1.333 -2.177 1.687) 3.060 1.768 ( 0.713 1.911 2.362) 3.121 1.779 ( 2.013 -0.902 -3.810) 4.403 1.807 ( 1.636 0.666 -1.837) 2.549 1.860 ( -2.388 0.088 -0.420) 2.427 1.878 ( 1.015 1.712 -2.679) 3.338 1.882 ( -0.052 1.737 -2.137) 2.755 1.918 ( -2.274 -0.629 -1.291) 2.690 1.942 ( -1.215 0.454 -0.371) 1.349 1.964 ( -0.201 0.483 0.535) 0.748 1.977 ( 0.799 0.600 -4.438) 4.549 2.019 ( -1.720 0.905 -2.510) 3.175 2.040 ( -2.786 -0.343 -0.517) 2.854 2.088 ( 0.723 2.086 1.241) 2.533 2.100 ( 0.505 0.964 -2.274) 2.521 2.144 ( -0.954 0.524 -0.240) 1.114 2.160 ( -0.183 -0.725 -2.768) 2.867 2.179 ( 0.136 0.676 -3.170) 3.244 2.208 ( -3.148 1.268 -0.372) 3.414 2.236 ( -0.460 3.003 0.293) 3.052 2.257 ( 1.059 0.431 -0.354) 1.197 2.282 ( -0.500 1.462 0.315) 1.577 2.301 ( -0.429 1.203 -1.377) 1.878 2.327 ( 1.343 -0.749 -1.302) 2.015 2.345 ( 0.081 -1.077 0.705) 1.289 2.373 ( -0.384 0.583 -1.389) 1.554 2.381 ( -0.533 0.853 -1.661) 1.942 2.404 ( 1.010 0.409 0.003) 1.090 2.417 ( -0.282 -0.860 -1.721) 1.945 2.447 ( -0.203 2.393 0.823) 2.538 2.464 ( -0.439 3.030 0.013) 3.061 2.479 ( 0.337 -1.001 0.204) 1.075 2.506 ( 1.258 1.149 -1.796) 2.476 2.540 ( 0.601 1.722 -0.539) 1.902 2.556 ( 0.367 1.187 0.751) 1.452 2.576 ( 0.443 1.311 -0.771) 1.584 2.602 ( 1.037 -0.115 -0.721) 1.268 2.632 ( -2.922 2.536 -2.170) 4.436 2.653 ( -0.643 -3.665 1.316) 3.947 2.731 ( 1.370 -3.609 -2.441) 4.567 2.741 ( 1.037 -0.042 -0.780) 1.298 2.773 ( 1.054 -2.168 -1.192) 2.689 2.783 ( -0.018 -1.987 -0.864) 2.167 2.820 ( -0.687 2.541 -0.657) 2.713 2.852 ( -1.046 -0.947 -0.894) 1.671 2.885 ( 0.369 0.159 -0.903) 0.988 2.893 ( 0.413 0.090 -0.137) 0.445 2.916 ( -0.416 0.109 1.367) 1.433 2.934 ( -0.543 -1.105 0.858) 1.500 2.954 ( 2.191 -1.101 1.753) 3.014 2.985 ( -0.715 -1.498 -0.025) 1.660 2.999 ( -0.977 -1.246 2.416) 2.889 3.016 ( -2.833 -0.671 0.255) 2.923 3.074 ( 0.669 -0.558 1.002) 1.328 3.092 ( -0.128 -2.027 0.501) 2.092 3.123 ( 0.404 0.219 -0.370) 0.590 3.137 ( 0.138 -0.426 -0.270) 0.523 3.231 ( 0.284 -0.101 2.295) 2.315 3.239 ( -0.211 0.365 0.452) 0.619 3.288 ( 0.337 0.369 -0.545) 0.740 3.294 ( -0.194 0.177 -0.491) 0.557 3.326 ( 1.650 0.171 2.803) 3.257 3.345 ( -0.549 0.304 3.099) 3.162 3.380 ( 1.321 0.121 1.467) 1.978 3.400 ( -0.244 0.289 1.633) 1.676 3.610 ( 0.426 -0.968 0.430) 1.142 3.620 ( 0.014 -1.287 0.795) 1.513 3.653 ( 1.171 -0.981 -0.318) 1.561 3.692 ( -1.655 -1.789 -1.337) 2.780 3.772 ( 0.174 0.505 0.663) 0.851 3.797 ( -0.801 -1.110 0.528) 1.467 3.810 ( 0.600 -1.080 0.092) 1.239 3.828 ( 0.588 -0.654 -0.778) 1.174 3.867 ( 0.414 -2.420 2.201) 3.297 3.892 ( -1.663 -2.016 0.535) 2.667 3.959 ( 1.833 -0.683 -2.079) 2.854 3.995 ( -1.524 -0.459 -3.109) 3.493 4.066 ( 0.608 0.971 2.306) 2.575 4.088 ( -1.259 0.225 2.409) 2.727 4.130 ( 0.446 1.288 0.727) 1.544 4.149 ( 0.006 -0.055 0.575) 0.578 4.189 ( 2.489 0.898 1.045) 2.845 4.239 ( -2.019 1.854 0.399) 2.770 4.271 ( 0.064 0.638 -2.293) 2.381 4.285 ( 0.003 0.176 -1.052) 1.066 4.334 ( -0.232 -0.389 2.364) 2.406 4.344 ( -1.124 -0.132 1.887) 2.200 4.376 ( 1.319 -0.158 1.343) 1.889 4.397 ( -0.432 0.167 0.271) 0.537 4.467 ( -0.044 0.836 1.250) 1.504 4.481 ( -0.019 0.497 0.901) 1.029 4.516 ( 0.449 -0.679 -1.015) 1.301 4.536 ( -0.504 -0.281 -0.752) 0.948 4.552 ( -0.126 -0.573 0.975) 1.138 4.566 ( -0.662 -0.748 1.125) 1.504 4.602 ( 2.191 -0.430 0.659) 2.328 4.632 ( 1.767 -0.182 0.653) 1.893 4.650 ( -1.170 -0.641 -1.592) 2.077 4.666 ( -1.148 -0.396 0.828) 1.470 4.822 ( 0.632 -0.224 -4.270) 4.322 4.840 ( -0.861 -0.395 -2.627) 2.793 4.860 ( 0.368 0.302 0.381) 0.610 4.872 ( -0.191 -0.248 1.415) 1.449 4.905 ( 0.815 0.718 -2.249) 2.498 4.935 ( -1.111 -0.246 -0.931) 1.470 5.044 ( 0.723 1.342 0.689) 1.673 5.054 ( 0.212 1.627 0.285) 1.666 5.057 ( 0.570 0.300 0.260) 0.695 5.077 ( -0.952 -0.141 -0.100) 0.967 5.354 ( 0.638 -0.412 0.643) 0.995 5.366 ( -0.328 -0.648 1.237) 1.435 5.399 ( 1.459 -0.066 -0.796) 1.663 5.425 ( -0.960 -0.668 -0.515) 1.278 5.537 ( 0.682 -0.756 0.413) 1.099 5.555 ( -0.816 -0.859 -0.213) 1.204 5.601 ( 0.175 -0.289 -1.928) 1.958 5.604 ( -0.012 -0.552 -2.031) 2.105 5.924 ( 1.385 0.551 0.157) 1.499 5.946 ( -0.395 1.200 0.215) 1.281 5.969 ( 0.230 -0.188 -1.450) 1.480 5.980 ( -0.751 0.269 -0.765) 1.106 6.127 ( 0.039 0.801 1.193) 1.437 6.135 ( 0.065 0.179 1.389) 1.402 6.152 ( 0.012 0.254 -0.080) 0.267 6.163 ( -0.446 -0.268 0.191) 0.554 6.219 ( 0.332 0.273 0.630) 0.763 6.226 ( -0.151 0.251 0.662) 0.724 6.241 ( 0.964 0.076 -0.358) 1.032 6.257 ( -0.363 -0.144 -0.465) 0.607 6.297 ( 0.685 0.569 0.929) 1.286 6.314 ( 0.072 -0.776 0.803) 1.119 6.358 ( -0.542 0.724 -1.125) 1.443 6.361 ( -0.403 0.512 -1.007) 1.199 6.446 ( 1.671 1.017 1.990) 2.790 6.485 ( -0.740 2.401 1.531) 2.942 6.515 ( 1.809 0.485 -0.739) 2.013 6.563 ( -1.813 2.430 -0.653) 3.101 6.632 ( 0.921 1.861 0.852) 2.244 6.660 ( -1.060 1.537 0.904) 2.075 6.669 ( 1.197 0.740 0.841) 1.640 6.697 ( -0.258 -0.658 1.033) 1.252 6.765 ( -0.259 0.554 -0.710) 0.937 6.778 ( 0.472 -0.392 -0.103) 0.622 6.792 ( 0.732 -0.685 -0.631) 1.185 6.840 ( -3.038 -0.719 -1.100) 3.310 6.994 ( 0.771 0.255 -0.074) 0.816 7.008 ( 0.659 0.322 -0.031) 0.734 7.024 ( -0.478 -0.493 -0.452) 0.822 7.052 ( 0.358 -1.340 -0.324) 1.424 7.119 ( 0.652 -1.071 0.470) 1.339 7.132 ( 0.385 -0.201 -0.040) 0.436 7.141 ( -0.563 -0.943 0.087) 1.102 7.151 ( -0.685 -0.683 -0.249) 0.999 7.747 ( -0.111 1.416 2.710) 3.059 7.765 ( -1.100 1.311 4.522) 4.835 7.924 ( 8.515 2.181 -4.124) 9.709 8.101 ( -8.284 1.825 -8.598) 12.078 8.483 ( 1.897 -2.198 0.332) 2.922 8.508 ( 0.842 -1.797 -0.243) 1.999 8.526 ( -0.417 -3.844 -0.712) 3.932 8.566 ( -2.402 -3.057 -2.229) 4.481 9.177 ( 0.645 1.393 1.222) 1.962 9.197 ( -0.961 1.245 0.470) 1.642 9.217 ( 0.151 0.885 -0.262) 0.935 9.222 ( 0.029 0.398 -0.128) 0.419 9.284 ( 0.334 0.121 3.602) 3.620 9.316 ( -1.005 -2.124 3.647) 4.338 9.358 ( 0.345 0.162 0.298) 0.484 9.372 ( -0.057 -0.454 0.769) 0.895 9.877 ( -0.119 0.209 2.019) 2.034 9.883 ( -0.059 -0.165 2.043) 2.050 9.897 ( 0.114 -0.041 1.577) 1.581 9.904 ( -0.156 -0.740 2.107) 2.239 10.098 ( 0.060 -0.289 0.519) 0.598 10.115 ( -1.286 -0.763 -0.126) 1.500 10.176 ( 0.962 0.081 -1.854) 2.091 10.186 ( 0.038 -0.384 -1.881) 1.920 10.234 ( 0.849 -0.869 -0.064) 1.217 10.257 ( -1.219 -0.844 0.079) 1.484 10.288 ( 0.786 -1.706 -1.156) 2.206 10.311 ( -1.100 -1.368 -1.133) 2.090 10.552 ( 1.497 -0.627 -0.955) 1.883 10.591 ( -1.413 -1.460 -0.578) 2.112 10.601 ( 0.943 -0.800 -2.757) 3.022 10.634 ( -1.207 -1.219 -2.236) 2.818 10.939 ( -0.042 0.406 1.427) 1.484 10.950 ( 0.029 -0.568 1.698) 1.791 10.971 ( 0.343 -0.043 0.331) 0.479 10.985 ( -0.085 -0.778 0.375) 0.867 11.110 ( 2.316 0.227 -0.026) 2.327 11.117 ( 2.855 0.171 -0.079) 2.861 11.148 ( -1.830 -0.345 0.882) 2.061 11.177 ( -2.356 -0.035 -0.147) 2.361 11.360 ( 0.586 2.225 1.335) 2.660 11.374 ( -0.689 1.833 0.835) 2.129 11.425 ( 2.374 1.767 -1.334) 3.246 11.480 ( -2.866 1.287 -3.522) 4.720 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 0.000 0.000 -16.928) 16.928 0.835 ( 0.000 0.000 16.928) 16.928 0.837 ( 0.000 0.000 -17.152) 17.152 0.837 ( 0.000 0.000 17.152) 17.152 1.194 ( 0.000 0.000 -0.926) 0.926 1.194 ( 0.000 0.000 0.926) 0.926 1.233 ( 0.000 0.000 -6.998) 6.998 1.233 ( 0.000 0.000 6.998) 6.998 1.317 ( 0.000 0.000 -4.162) 4.162 1.317 ( 0.000 0.000 4.162) 4.162 1.365 ( 0.000 0.000 -14.822) 14.822 1.365 ( 0.000 0.000 14.822) 14.822 1.562 ( 0.000 0.000 -6.241) 6.241 1.562 ( 0.000 0.000 6.241) 6.241 1.638 ( 0.000 0.000 -1.747) 1.747 1.638 ( 0.000 0.000 1.747) 1.747 1.701 ( 0.000 0.000 -1.271) 1.271 1.701 ( 0.000 0.000 1.271) 1.271 1.753 ( 0.000 0.000 -1.699) 1.699 1.753 ( 0.000 0.000 1.699) 1.699 1.838 ( 0.000 0.000 -3.003) 3.003 1.838 ( 0.000 0.000 3.003) 3.003 1.838 ( 0.000 0.000 -1.966) 1.966 1.838 ( 0.000 0.000 1.966) 1.966 1.876 ( 0.000 0.000 -0.089) 0.089 1.876 ( 0.000 0.000 0.089) 0.089 1.907 ( 0.000 0.000 -1.477) 1.477 1.907 ( 0.000 0.000 1.477) 1.477 1.993 ( 0.000 0.000 -1.710) 1.710 1.993 ( 0.000 0.000 1.710) 1.710 2.025 ( 0.000 0.000 -7.249) 7.249 2.025 ( 0.000 0.000 7.249) 7.249 2.036 ( 0.000 0.000 -5.255) 5.255 2.036 ( 0.000 0.000 5.255) 5.255 2.061 ( 0.000 0.000 -2.589) 2.589 2.061 ( 0.000 0.000 2.589) 2.589 2.133 ( 0.000 0.000 -2.332) 2.332 2.133 ( 0.000 0.000 2.332) 2.332 2.214 ( 0.000 0.000 -1.218) 1.218 2.214 ( 0.000 0.000 1.218) 1.218 2.218 ( 0.000 0.000 -0.422) 0.422 2.218 ( 0.000 0.000 0.422) 0.422 2.262 ( 0.000 0.000 -3.546) 3.546 2.262 ( 0.000 0.000 3.546) 3.546 2.310 ( 0.000 0.000 -1.410) 1.410 2.310 ( 0.000 0.000 1.410) 1.410 2.332 ( 0.000 0.000 -0.317) 0.317 2.332 ( 0.000 0.000 0.317) 0.317 2.391 ( 0.000 0.000 -3.110) 3.110 2.391 ( 0.000 0.000 3.110) 3.110 2.430 ( 0.000 0.000 -2.010) 2.010 2.430 ( 0.000 0.000 2.010) 2.010 2.497 ( 0.000 0.000 -1.057) 1.057 2.497 ( 0.000 0.000 1.057) 1.057 2.537 ( 0.000 0.000 -0.260) 0.260 2.537 ( 0.000 0.000 0.260) 0.260 2.609 ( 0.000 0.000 -1.221) 1.221 2.609 ( 0.000 0.000 1.221) 1.221 2.732 ( 0.000 0.000 -3.405) 3.405 2.732 ( 0.000 0.000 3.405) 3.405 2.797 ( 0.000 0.000 -1.786) 1.786 2.797 ( 0.000 0.000 1.786) 1.786 2.841 ( 0.000 0.000 -1.621) 1.621 2.841 ( 0.000 0.000 1.621) 1.621 2.970 ( 0.000 0.000 -0.378) 0.378 2.970 ( 0.000 0.000 0.378) 0.378 2.986 ( 0.000 0.000 -3.609) 3.609 2.986 ( 0.000 0.000 3.609) 3.609 3.037 ( 0.000 0.000 -2.956) 2.956 3.037 ( 0.000 0.000 2.956) 2.956 3.103 ( 0.000 0.000 -0.606) 0.606 3.103 ( 0.000 0.000 0.606) 0.606 3.154 ( 0.000 0.000 -0.450) 0.450 3.154 ( 0.000 0.000 0.450) 0.450 3.191 ( 0.000 0.000 -0.058) 0.058 3.191 ( 0.000 0.000 0.058) 0.058 3.233 ( 0.000 0.000 -0.541) 0.541 3.233 ( 0.000 0.000 0.541) 0.541 3.283 ( 0.000 0.000 -2.910) 2.910 3.283 ( 0.000 0.000 2.910) 2.910 3.382 ( 0.000 0.000 -1.643) 1.643 3.382 ( 0.000 0.000 1.643) 1.643 3.407 ( 0.000 0.000 -1.057) 1.057 3.407 ( 0.000 0.000 1.057) 1.057 3.676 ( 0.000 0.000 -1.144) 1.144 3.676 ( 0.000 0.000 1.144) 1.144 3.711 ( 0.000 0.000 -1.917) 1.917 3.711 ( 0.000 0.000 1.917) 1.917 3.796 ( 0.000 0.000 -0.848) 0.848 3.796 ( 0.000 0.000 0.848) 0.848 3.855 ( 0.000 0.000 -0.873) 0.873 3.855 ( 0.000 0.000 0.873) 0.873 3.974 ( 0.000 0.000 -1.290) 1.290 3.974 ( 0.000 0.000 1.290) 1.290 4.026 ( 0.000 0.000 -2.005) 2.005 4.026 ( 0.000 0.000 2.005) 2.005 4.051 ( 0.000 0.000 -0.342) 0.342 4.051 ( 0.000 0.000 0.342) 0.342 4.119 ( 0.000 0.000 -2.046) 2.046 4.119 ( 0.000 0.000 2.046) 2.046 4.145 ( 0.000 0.000 -1.737) 1.737 4.145 ( 0.000 0.000 1.737) 1.737 4.184 ( 0.000 0.000 -1.874) 1.874 4.184 ( 0.000 0.000 1.874) 1.874 4.363 ( 0.000 0.000 -1.032) 1.032 4.363 ( 0.000 0.000 1.032) 1.032 4.364 ( 0.000 0.000 -0.776) 0.776 4.364 ( 0.000 0.000 0.776) 0.776 4.514 ( 0.000 0.000 -0.642) 0.642 4.514 ( 0.000 0.000 0.642) 0.642 4.522 ( 0.000 0.000 -5.299) 5.299 4.522 ( 0.000 0.000 5.299) 5.299 4.610 ( 0.000 0.000 -1.581) 1.581 4.610 ( 0.000 0.000 1.581) 1.581 4.660 ( 0.000 0.000 -0.355) 0.355 4.660 ( 0.000 0.000 0.355) 0.355 4.726 ( 0.000 0.000 -4.838) 4.838 4.726 ( 0.000 0.000 4.838) 4.838 4.740 ( 0.000 0.000 -4.971) 4.971 4.740 ( 0.000 0.000 4.971) 4.971 4.870 ( 0.000 0.000 -0.991) 0.991 4.870 ( 0.000 0.000 0.991) 0.991 4.893 ( 0.000 0.000 -1.067) 1.067 4.893 ( 0.000 0.000 1.067) 1.067 4.999 ( 0.000 0.000 -0.190) 0.190 4.999 ( 0.000 0.000 0.190) 0.190 5.076 ( 0.000 0.000 -1.011) 1.011 5.076 ( 0.000 0.000 1.011) 1.011 5.386 ( 0.000 0.000 -1.037) 1.037 5.386 ( 0.000 0.000 1.037) 1.037 5.443 ( 0.000 0.000 -1.936) 1.936 5.443 ( 0.000 0.000 1.936) 1.936 5.592 ( 0.000 0.000 -1.272) 1.272 5.592 ( 0.000 0.000 1.272) 1.272 5.606 ( 0.000 0.000 -0.395) 0.395 5.606 ( 0.000 0.000 0.395) 0.395 5.908 ( 0.000 0.000 -2.273) 2.273 5.908 ( 0.000 0.000 2.273) 2.273 5.925 ( 0.000 0.000 -2.125) 2.125 5.925 ( 0.000 0.000 2.125) 2.125 6.123 ( 0.000 0.000 -1.183) 1.183 6.123 ( 0.000 0.000 1.183) 1.183 6.134 ( 0.000 0.000 -0.388) 0.388 6.134 ( 0.000 0.000 0.388) 0.388 6.237 ( 0.000 0.000 -1.343) 1.343 6.237 ( 0.000 0.000 1.343) 1.343 6.245 ( 0.000 0.000 -0.293) 0.293 6.245 ( 0.000 0.000 0.293) 0.293 6.306 ( 0.000 0.000 -0.338) 0.338 6.306 ( 0.000 0.000 0.338) 0.338 6.324 ( 0.000 0.000 -0.930) 0.930 6.324 ( 0.000 0.000 0.930) 0.930 6.446 ( 0.000 0.000 -2.856) 2.856 6.446 ( 0.000 0.000 2.856) 2.856 6.464 ( 0.000 0.000 -1.414) 1.414 6.464 ( 0.000 0.000 1.414) 1.414 6.564 ( 0.000 0.000 -0.857) 0.857 6.564 ( 0.000 0.000 0.857) 0.857 6.604 ( 0.000 0.000 -1.528) 1.528 6.604 ( 0.000 0.000 1.528) 1.528 6.765 ( 0.000 0.000 -0.597) 0.597 6.765 ( 0.000 0.000 0.597) 0.597 6.840 ( 0.000 0.000 -1.487) 1.487 6.840 ( 0.000 0.000 1.487) 1.487 7.027 ( 0.000 0.000 -0.589) 0.589 7.027 ( 0.000 0.000 0.589) 0.589 7.028 ( 0.000 0.000 -0.274) 0.274 7.028 ( 0.000 0.000 0.274) 0.274 7.171 ( 0.000 0.000 -1.710) 1.710 7.171 ( 0.000 0.000 1.710) 1.710 7.176 ( 0.000 0.000 -0.532) 0.532 7.176 ( 0.000 0.000 0.532) 0.532 7.740 ( 0.000 0.000 -0.395) 0.395 7.740 ( 0.000 0.000 0.395) 0.395 7.752 ( 0.000 0.000 -4.533) 4.533 7.752 ( 0.000 0.000 4.533) 4.533 8.555 ( 0.000 0.000 -1.837) 1.837 8.555 ( 0.000 0.000 1.837) 1.837 8.726 ( 0.000 0.000 -1.271) 1.271 8.726 ( 0.000 0.000 1.271) 1.271 9.142 ( 0.000 0.000 -2.022) 2.022 9.142 ( 0.000 0.000 2.022) 2.022 9.156 ( 0.000 0.000 -1.112) 1.112 9.156 ( 0.000 0.000 1.112) 1.112 9.394 ( 0.000 0.000 -2.021) 2.021 9.394 ( 0.000 0.000 2.021) 2.021 9.404 ( 0.000 0.000 -0.910) 0.910 9.404 ( 0.000 0.000 0.910) 0.910 9.924 ( 0.000 0.000 -0.472) 0.472 9.924 ( 0.000 0.000 0.472) 0.472 9.951 ( 0.000 0.000 -2.608) 2.608 9.951 ( 0.000 0.000 2.608) 2.608 10.123 ( 0.000 0.000 -0.839) 0.839 10.123 ( 0.000 0.000 0.839) 0.839 10.185 ( 0.000 0.000 -0.083) 0.083 10.185 ( 0.000 0.000 0.083) 0.083 10.354 ( 0.000 0.000 -2.940) 2.940 10.354 ( 0.000 0.000 2.940) 2.940 10.399 ( 0.000 0.000 -1.320) 1.320 10.399 ( 0.000 0.000 1.320) 1.320 10.581 ( 0.000 0.000 -0.394) 0.394 10.581 ( 0.000 0.000 0.394) 0.394 10.759 ( 0.000 0.000 -0.814) 0.814 10.759 ( 0.000 0.000 0.814) 0.814 10.988 ( 0.000 0.000 -0.886) 0.886 10.988 ( 0.000 0.000 0.886) 0.886 10.997 ( 0.000 0.000 -0.317) 0.317 10.997 ( 0.000 0.000 0.317) 0.317 11.068 ( 0.000 0.000 -0.212) 0.212 11.068 ( 0.000 0.000 0.212) 0.212 11.148 ( 0.000 0.000 -0.215) 0.215 11.148 ( 0.000 0.000 0.215) 0.215 11.250 ( 0.000 0.000 -0.099) 0.099 11.250 ( 0.000 0.000 0.099) 0.099 11.271 ( 0.000 0.000 -0.472) 0.472 11.271 ( 0.000 0.000 0.472) 0.472 ======================= Grid point 32 (14/18) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 3.348 0.000 -15.897) 16.245 0.861 ( 3.348 0.000 15.897) 16.245 0.899 ( 4.093 0.000 -11.909) 12.592 0.899 ( 4.093 0.000 11.909) 12.592 1.045 ( -6.045 0.000 -7.992) 10.021 1.045 ( -6.045 0.000 7.992) 10.021 1.124 ( -8.719 0.000 -10.032) 13.291 1.124 ( -8.719 0.000 10.032) 13.291 1.473 ( 9.429 0.000 -14.705) 17.468 1.473 ( 9.429 0.000 14.705) 17.468 1.491 ( 9.917 0.000 -6.365) 11.784 1.491 ( 9.917 0.000 6.365) 11.784 1.598 ( 1.770 0.000 -5.809) 6.073 1.598 ( 1.770 0.000 5.809) 6.073 1.628 ( -1.025 0.000 -1.661) 1.951 1.628 ( -1.025 0.000 1.661) 1.951 1.675 ( -3.328 0.000 -4.945) 5.961 1.675 ( -3.328 0.000 4.945) 5.961 1.692 ( -6.852 0.000 -6.506) 9.449 1.692 ( -6.852 0.000 6.506) 9.449 1.805 ( -1.512 0.000 -3.707) 4.003 1.805 ( -1.512 0.000 3.707) 4.003 1.818 ( -2.294 0.000 -0.597) 2.371 1.818 ( -2.294 0.000 0.597) 2.371 1.881 ( 0.386 0.000 -4.317) 4.335 1.881 ( 0.386 0.000 4.317) 4.335 1.885 ( -0.746 0.000 -4.212) 4.277 1.885 ( -0.746 0.000 4.212) 4.277 1.964 ( 0.074 0.000 -1.884) 1.885 1.964 ( 0.074 0.000 1.884) 1.885 1.994 ( -2.122 0.000 -5.255) 5.667 1.994 ( -2.122 0.000 5.255) 5.667 2.049 ( -0.015 0.000 -2.236) 2.236 2.049 ( -0.015 0.000 2.236) 2.236 2.051 ( -0.802 0.000 -1.673) 1.855 2.051 ( -0.802 0.000 1.673) 1.855 2.158 ( 1.798 0.000 -4.081) 4.460 2.158 ( 1.798 0.000 4.081) 4.460 2.186 ( -1.558 0.000 -4.969) 5.207 2.186 ( -1.558 0.000 4.969) 5.207 2.230 ( 1.538 0.000 -1.542) 2.178 2.230 ( 1.538 0.000 1.542) 2.178 2.264 ( -0.949 0.000 -1.439) 1.724 2.264 ( -0.949 0.000 1.439) 1.724 2.316 ( 0.219 0.000 -1.638) 1.652 2.316 ( 0.219 0.000 1.638) 1.652 2.323 ( -0.445 0.000 -1.225) 1.303 2.323 ( -0.445 0.000 1.225) 1.303 2.429 ( 2.356 0.000 -2.729) 3.605 2.429 ( 2.356 0.000 2.729) 3.605 2.446 ( 0.682 0.000 -2.729) 2.813 2.446 ( 0.682 0.000 2.729) 2.813 2.501 ( 0.471 0.000 -0.794) 0.923 2.501 ( 0.471 0.000 0.794) 0.923 2.517 ( -1.107 0.000 -1.259) 1.676 2.517 ( -1.107 0.000 1.259) 1.676 2.672 ( 4.679 0.000 -2.550) 5.329 2.672 ( 4.679 0.000 2.550) 5.329 2.738 ( -0.783 0.000 -2.178) 2.315 2.738 ( -0.783 0.000 2.178) 2.315 2.793 ( -0.122 0.000 -2.112) 2.115 2.793 ( -0.122 0.000 2.112) 2.115 2.807 ( -2.209 0.000 -1.631) 2.746 2.807 ( -2.209 0.000 1.631) 2.746 2.964 ( 0.145 0.000 -1.822) 1.828 2.964 ( 0.145 0.000 1.822) 1.828 2.981 ( -0.863 0.000 -3.032) 3.153 2.981 ( -0.863 0.000 3.032) 3.153 3.039 ( 0.014 0.000 -3.554) 3.554 3.039 ( 0.014 0.000 3.554) 3.554 3.053 ( -2.360 0.000 -1.834) 2.989 3.053 ( -2.360 0.000 1.834) 2.989 3.176 ( 1.465 0.000 -0.752) 1.646 3.176 ( 1.465 0.000 0.752) 1.646 3.195 ( -0.416 0.000 -0.991) 1.075 3.195 ( -0.416 0.000 0.991) 1.075 3.253 ( 2.088 0.000 -1.728) 2.710 3.253 ( 2.088 0.000 1.728) 2.710 3.290 ( -0.656 0.000 -2.180) 2.276 3.290 ( -0.656 0.000 2.180) 2.276 3.382 ( -0.017 0.000 -1.533) 1.533 3.382 ( -0.017 0.000 1.533) 1.533 3.388 ( -0.995 0.000 -1.262) 1.607 3.388 ( -0.995 0.000 1.262) 1.607 3.700 ( 1.323 0.000 -2.550) 2.873 3.700 ( 1.323 0.000 2.550) 2.873 3.712 ( -0.074 0.000 -2.354) 2.356 3.712 ( -0.074 0.000 2.354) 2.356 3.811 ( 1.431 0.000 -0.730) 1.607 3.811 ( 1.431 0.000 0.730) 1.607 3.841 ( -1.397 0.000 -0.576) 1.512 3.841 ( -1.397 0.000 0.576) 1.512 3.995 ( 1.967 0.000 -0.859) 2.146 3.995 ( 1.967 0.000 0.859) 2.146 4.034 ( -1.659 0.000 -0.627) 1.774 4.034 ( -1.659 0.000 0.627) 1.774 4.051 ( 2.312 0.000 -1.845) 2.958 4.051 ( 2.312 0.000 1.845) 2.958 4.098 ( -2.065 0.000 -1.988) 2.866 4.098 ( -2.065 0.000 1.988) 2.866 4.163 ( 1.380 0.000 -1.794) 2.264 4.163 ( 1.380 0.000 1.794) 2.264 4.181 ( -0.412 0.000 -1.853) 1.898 4.181 ( -0.412 0.000 1.853) 1.898 4.366 ( 0.192 0.000 -0.927) 0.947 4.366 ( 0.192 0.000 0.927) 0.947 4.367 ( 0.127 0.000 -0.889) 0.898 4.367 ( 0.127 0.000 0.889) 0.898 4.509 ( -0.287 0.000 -2.449) 2.465 4.509 ( -0.287 0.000 2.449) 2.465 4.512 ( -0.648 0.000 -4.402) 4.449 4.512 ( -0.648 0.000 4.402) 4.449 4.622 ( 1.189 0.000 -2.297) 2.586 4.622 ( 1.189 0.000 2.297) 2.586 4.648 ( -1.173 0.000 -1.962) 2.285 4.648 ( -1.173 0.000 1.962) 2.285 4.734 ( 0.593 0.000 -4.829) 4.865 4.734 ( 0.593 0.000 4.829) 4.865 4.741 ( -0.076 0.000 -5.019) 5.020 4.741 ( -0.076 0.000 5.019) 5.020 4.880 ( 0.822 0.000 -1.025) 1.314 4.880 ( 0.822 0.000 1.025) 1.314 4.891 ( -0.260 0.000 -1.266) 1.292 4.891 ( -0.260 0.000 1.266) 1.292 5.004 ( 0.763 0.000 -0.473) 0.898 5.004 ( 0.763 0.000 0.473) 0.898 5.039 ( -2.704 0.000 -0.826) 2.828 5.039 ( -2.704 0.000 0.826) 2.828 5.408 ( 1.571 0.000 -1.796) 2.386 5.408 ( 1.571 0.000 1.796) 2.386 5.433 ( -0.987 0.000 -2.140) 2.357 5.433 ( -0.987 0.000 2.140) 2.357 5.603 ( 0.794 0.000 -0.770) 1.106 5.603 ( 0.794 0.000 0.770) 1.106 5.610 ( 0.154 0.000 -0.418) 0.446 5.610 ( 0.154 0.000 0.418) 0.446 5.914 ( 0.543 0.000 -2.112) 2.180 5.914 ( 0.543 0.000 2.112) 2.180 5.923 ( -0.286 0.000 -1.892) 1.914 5.923 ( -0.286 0.000 1.892) 1.914 6.126 ( 0.211 0.000 -0.989) 1.011 6.126 ( 0.211 0.000 0.989) 1.011 6.131 ( -0.274 0.000 -0.370) 0.460 6.131 ( -0.274 0.000 0.370) 0.460 6.237 ( 0.076 0.000 -1.667) 1.669 6.237 ( 0.076 0.000 1.667) 1.669 6.241 ( -0.289 0.000 -1.461) 1.489 6.241 ( -0.289 0.000 1.461) 1.489 6.308 ( 0.209 0.000 -0.740) 0.769 6.308 ( 0.209 0.000 0.740) 0.769 6.315 ( -0.540 0.000 -0.922) 1.068 6.315 ( -0.540 0.000 0.922) 1.068 6.455 ( 0.493 0.000 -3.004) 3.045 6.455 ( 0.493 0.000 3.004) 3.045 6.461 ( -0.225 0.000 -2.213) 2.224 6.461 ( -0.225 0.000 2.213) 2.224 6.582 ( 1.330 0.000 -1.574) 2.061 6.582 ( 1.330 0.000 1.574) 2.061 6.600 ( -0.508 0.000 -1.050) 1.167 6.600 ( -0.508 0.000 1.050) 1.167 6.781 ( 1.737 0.000 -0.734) 1.886 6.781 ( 1.737 0.000 0.734) 1.886 6.821 ( -1.846 0.000 -1.435) 2.339 6.821 ( -1.846 0.000 1.435) 2.339 7.029 ( 0.154 0.000 -0.644) 0.662 7.029 ( 0.154 0.000 0.644) 0.662 7.030 ( 0.107 0.000 -0.275) 0.295 7.030 ( 0.107 0.000 0.275) 0.295 7.169 ( -0.079 0.000 -1.283) 1.285 7.169 ( -0.079 0.000 1.283) 1.285 7.172 ( -0.306 0.000 -0.678) 0.744 7.172 ( -0.306 0.000 0.678) 0.744 7.742 ( 0.191 0.000 -2.172) 2.180 7.742 ( 0.191 0.000 2.172) 2.180 7.748 ( -0.351 0.000 -3.956) 3.972 7.748 ( -0.351 0.000 3.956) 3.972 8.606 ( 4.398 0.000 -2.351) 4.987 8.606 ( 4.398 0.000 2.351) 4.987 8.690 ( -3.570 0.000 -2.247) 4.218 8.690 ( -3.570 0.000 2.247) 4.218 9.146 ( 0.328 0.000 -1.866) 1.895 9.146 ( 0.328 0.000 1.866) 1.895 9.153 ( -0.314 0.000 -1.427) 1.462 9.153 ( -0.314 0.000 1.427) 1.462 9.397 ( 0.290 0.000 -1.724) 1.748 9.397 ( 0.290 0.000 1.724) 1.748 9.402 ( -0.158 0.000 -1.149) 1.160 9.402 ( -0.158 0.000 1.149) 1.160 9.933 ( 0.842 0.000 -1.076) 1.366 9.933 ( 0.842 0.000 1.076) 1.366 9.947 ( -0.458 0.000 -2.093) 2.143 9.947 ( -0.458 0.000 2.093) 2.143 10.135 ( 1.268 0.000 -1.388) 1.880 10.135 ( 1.268 0.000 1.388) 1.880 10.167 ( -1.711 0.000 -0.662) 1.835 10.167 ( -1.711 0.000 0.662) 1.835 10.357 ( 0.433 0.000 -3.085) 3.115 10.357 ( 0.433 0.000 3.085) 3.115 10.378 ( -1.647 0.000 -2.275) 2.809 10.378 ( -1.647 0.000 2.275) 2.809 10.611 ( 3.007 0.000 -0.719) 3.092 10.611 ( 3.007 0.000 0.719) 3.092 10.691 ( -5.007 0.000 -0.765) 5.065 10.691 ( -5.007 0.000 0.765) 5.065 10.996 ( 0.358 0.000 -2.414) 2.441 10.996 ( 0.358 0.000 2.414) 2.441 10.998 ( 0.053 0.000 -1.236) 1.237 10.998 ( 0.053 0.000 1.236) 1.237 11.094 ( 2.061 0.000 -1.077) 2.325 11.094 ( 2.061 0.000 1.077) 2.325 11.131 ( -1.584 0.000 -1.089) 1.922 11.131 ( -1.584 0.000 1.089) 1.922 11.258 ( 0.583 0.000 -0.397) 0.705 11.258 ( 0.583 0.000 0.397) 0.705 11.267 ( -0.352 0.000 -0.513) 0.622 11.267 ( -0.352 0.000 0.513) 0.622 ======================= Grid point 36 (15/18) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 2.461 -11.551) 11.811 0.836 ( 0.000 2.461 11.551) 11.811 0.924 ( 0.000 6.143 -8.119) 10.181 0.924 ( 0.000 6.143 8.119) 10.181 1.174 ( 0.000 0.104 -2.430) 2.433 1.174 ( 0.000 0.104 2.430) 2.433 1.259 ( 0.000 1.883 -4.995) 5.338 1.259 ( 0.000 1.883 4.995) 5.338 1.339 ( 0.000 1.185 -5.234) 5.366 1.339 ( 0.000 1.185 5.234) 5.366 1.438 ( 0.000 2.390 -1.013) 2.596 1.438 ( 0.000 2.390 1.013) 2.596 1.526 ( 0.000 -0.304 -4.826) 4.835 1.526 ( 0.000 -0.304 4.826) 4.835 1.632 ( 0.000 -1.900 -4.858) 5.217 1.632 ( 0.000 -1.900 4.858) 5.217 1.689 ( 0.000 -0.851 -2.149) 2.311 1.689 ( 0.000 -0.851 2.149) 2.311 1.710 ( 0.000 -2.888 -0.613) 2.953 1.710 ( 0.000 -2.888 0.613) 2.953 1.820 ( 0.000 -0.440 -0.337) 0.554 1.820 ( 0.000 -0.440 0.337) 0.554 1.838 ( 0.000 -2.599 -0.228) 2.609 1.838 ( 0.000 -2.599 0.228) 2.609 1.860 ( 0.000 2.433 -2.814) 3.720 1.860 ( 0.000 2.433 2.814) 3.720 1.929 ( 0.000 -2.668 -0.729) 2.766 1.929 ( 0.000 -2.668 0.729) 2.766 1.948 ( 0.000 0.310 -2.023) 2.047 1.948 ( 0.000 0.310 2.023) 2.047 1.998 ( 0.000 -0.431 -3.926) 3.950 1.998 ( 0.000 -0.431 3.926) 3.950 2.060 ( 0.000 -1.613 -1.542) 2.232 2.060 ( 0.000 -1.613 1.542) 2.232 2.095 ( 0.000 1.545 -1.231) 1.975 2.095 ( 0.000 1.545 1.231) 1.975 2.155 ( 0.000 3.434 -2.198) 4.077 2.155 ( 0.000 3.434 2.198) 4.077 2.207 ( 0.000 0.932 -1.375) 1.662 2.207 ( 0.000 0.932 1.375) 1.662 2.236 ( 0.000 0.305 -1.095) 1.137 2.236 ( 0.000 0.305 1.095) 1.137 2.295 ( 0.000 3.361 -1.040) 3.518 2.295 ( 0.000 3.361 1.040) 3.518 2.324 ( 0.000 3.276 -2.612) 4.189 2.324 ( 0.000 3.276 2.612) 4.189 2.364 ( 0.000 0.360 -0.756) 0.838 2.364 ( 0.000 0.360 0.756) 0.838 2.402 ( 0.000 1.523 -1.918) 2.449 2.402 ( 0.000 1.523 1.918) 2.449 2.445 ( 0.000 0.383 -0.445) 0.587 2.445 ( 0.000 0.383 0.445) 0.587 2.508 ( 0.000 2.882 -2.169) 3.607 2.508 ( 0.000 2.882 2.169) 3.607 2.570 ( 0.000 0.319 -0.389) 0.503 2.570 ( 0.000 0.319 0.389) 0.503 2.640 ( 0.000 3.473 -0.360) 3.492 2.640 ( 0.000 3.473 0.360) 3.492 2.732 ( 0.000 -0.074 -2.187) 2.188 2.732 ( 0.000 -0.074 2.187) 2.188 2.781 ( 0.000 -1.449 -1.302) 1.948 2.781 ( 0.000 -1.449 1.302) 1.948 2.854 ( 0.000 0.257 -0.574) 0.629 2.854 ( 0.000 0.257 0.574) 0.629 2.906 ( 0.000 -3.326 -1.369) 3.596 2.906 ( 0.000 -3.326 1.369) 3.596 3.001 ( 0.000 -0.307 -1.424) 1.457 3.001 ( 0.000 -0.307 1.424) 1.457 3.026 ( 0.000 -1.752 -0.129) 1.757 3.026 ( 0.000 -1.752 0.129) 1.757 3.075 ( 0.000 -2.549 -1.375) 2.896 3.075 ( 0.000 -2.549 1.375) 2.896 3.103 ( 0.000 -2.436 -0.168) 2.442 3.103 ( 0.000 -2.436 0.168) 2.442 3.163 ( 0.000 -2.785 -0.396) 2.813 3.163 ( 0.000 -2.785 0.396) 2.813 3.237 ( 0.000 0.775 -0.328) 0.842 3.237 ( 0.000 0.775 0.328) 0.842 3.279 ( 0.000 -0.031 -0.837) 0.838 3.279 ( 0.000 -0.031 0.837) 0.838 3.361 ( 0.000 -0.859 -1.478) 1.710 3.361 ( 0.000 -0.859 1.478) 1.710 3.405 ( 0.000 -0.264 -0.879) 0.918 3.405 ( 0.000 -0.264 0.879) 0.918 3.656 ( 0.000 -1.420 -1.331) 1.946 3.656 ( 0.000 -1.420 1.331) 1.946 3.701 ( 0.000 -1.340 -2.988) 3.274 3.701 ( 0.000 -1.340 2.988) 3.274 3.788 ( 0.000 -0.391 -0.951) 1.028 3.788 ( 0.000 -0.391 0.951) 1.028 3.853 ( 0.000 -1.033 -0.304) 1.077 3.853 ( 0.000 -1.033 0.304) 1.077 3.946 ( 0.000 -1.759 -1.058) 2.053 3.946 ( 0.000 -1.759 1.058) 2.053 3.989 ( 0.000 -3.197 -1.212) 3.419 3.989 ( 0.000 -3.197 1.212) 3.419 4.069 ( 0.000 1.706 -1.938) 2.582 4.069 ( 0.000 1.706 1.938) 2.582 4.128 ( 0.000 2.099 -1.583) 2.629 4.128 ( 0.000 2.099 1.583) 2.629 4.181 ( 0.000 1.069 -0.437) 1.155 4.181 ( 0.000 1.069 0.437) 1.155 4.221 ( 0.000 2.630 -0.774) 2.741 4.221 ( 0.000 2.630 0.774) 2.741 4.373 ( 0.000 0.834 -0.087) 0.839 4.373 ( 0.000 0.834 0.087) 0.839 4.380 ( 0.000 0.763 -0.901) 1.181 4.380 ( 0.000 0.763 0.901) 1.181 4.493 ( 0.000 -0.720 -2.496) 2.598 4.493 ( 0.000 -0.720 2.496) 2.598 4.522 ( 0.000 -0.460 -0.299) 0.549 4.522 ( 0.000 -0.460 0.299) 0.549 4.593 ( 0.000 -1.260 -2.323) 2.643 4.593 ( 0.000 -1.260 2.323) 2.643 4.641 ( 0.000 -1.556 -0.327) 1.590 4.641 ( 0.000 -1.556 0.327) 1.590 4.710 ( 0.000 -0.834 -5.366) 5.431 4.710 ( 0.000 -0.834 5.366) 5.431 4.756 ( 0.000 0.601 -5.806) 5.838 4.756 ( 0.000 0.601 5.806) 5.838 4.852 ( 0.000 -0.275 -0.330) 0.429 4.852 ( 0.000 -0.275 0.330) 0.429 4.922 ( 0.000 0.856 -1.679) 1.885 4.922 ( 0.000 0.856 1.679) 1.885 5.010 ( 0.000 1.180 -0.000) 1.180 5.010 ( 0.000 1.180 0.000) 1.180 5.072 ( 0.000 -0.040 -0.490) 0.492 5.072 ( 0.000 -0.040 0.490) 0.492 5.369 ( 0.000 -0.926 -0.518) 1.061 5.369 ( 0.000 -0.926 0.518) 1.061 5.430 ( 0.000 -1.016 -1.914) 2.166 5.430 ( 0.000 -1.016 1.914) 2.166 5.570 ( 0.000 -1.162 -0.808) 1.415 5.570 ( 0.000 -1.162 0.808) 1.415 5.597 ( 0.000 -1.039 -0.058) 1.041 5.597 ( 0.000 -1.039 0.058) 1.041 5.922 ( 0.000 0.310 -0.782) 0.841 5.922 ( 0.000 0.310 0.782) 0.841 5.937 ( 0.000 1.669 -0.740) 1.826 5.937 ( 0.000 1.669 0.740) 1.826 6.127 ( 0.000 0.468 -0.800) 0.927 6.127 ( 0.000 0.468 0.800) 0.927 6.145 ( 0.000 0.745 -0.004) 0.745 6.145 ( 0.000 0.745 0.004) 0.745 6.226 ( 0.000 0.103 -0.202) 0.226 6.226 ( 0.000 0.103 0.202) 0.226 6.256 ( 0.000 -0.491 -1.366) 1.452 6.256 ( 0.000 -0.491 1.366) 1.452 6.316 ( 0.000 -0.353 -1.537) 1.577 6.316 ( 0.000 -0.353 1.537) 1.577 6.335 ( 0.000 2.266 -0.266) 2.282 6.335 ( 0.000 2.266 0.266) 2.282 6.437 ( 0.000 -0.354 -0.849) 0.919 6.437 ( 0.000 -0.354 0.849) 0.919 6.495 ( 0.000 2.377 -0.366) 2.405 6.495 ( 0.000 2.377 0.366) 2.405 6.594 ( 0.000 2.482 -0.485) 2.529 6.594 ( 0.000 2.482 0.485) 2.529 6.642 ( 0.000 2.975 -0.727) 3.063 6.642 ( 0.000 2.975 0.727) 3.063 6.768 ( 0.000 -0.036 -0.247) 0.250 6.768 ( 0.000 -0.036 0.247) 0.250 6.838 ( 0.000 -0.171 -1.824) 1.832 6.838 ( 0.000 -0.171 1.824) 1.832 6.993 ( 0.000 -1.028 -0.448) 1.122 6.993 ( 0.000 -1.028 0.448) 1.122 7.054 ( 0.000 0.160 -0.167) 0.232 7.054 ( 0.000 0.160 0.167) 0.232 7.154 ( 0.000 -1.404 -1.049) 1.753 7.154 ( 0.000 -1.404 1.049) 1.753 7.169 ( 0.000 -0.652 -0.097) 0.659 7.169 ( 0.000 -0.652 0.097) 0.659 7.747 ( 0.000 1.915 -0.618) 2.012 7.747 ( 0.000 1.915 0.618) 2.012 7.860 ( 0.000 5.991 -8.507) 10.405 7.860 ( 0.000 5.991 8.507) 10.405 8.524 ( 0.000 -2.394 -1.376) 2.762 8.524 ( 0.000 -2.394 1.376) 2.762 8.657 ( 0.000 -5.481 -0.325) 5.490 8.657 ( 0.000 -5.481 0.325) 5.490 9.164 ( 0.000 1.698 -1.668) 2.381 9.164 ( 0.000 1.698 1.668) 2.381 9.179 ( 0.000 1.785 -0.918) 2.007 9.179 ( 0.000 1.785 0.918) 2.007 9.366 ( 0.000 -1.686 -0.752) 1.847 9.366 ( 0.000 -1.686 0.752) 1.847 9.400 ( 0.000 -0.665 -0.626) 0.913 9.400 ( 0.000 -0.665 0.626) 0.913 9.915 ( 0.000 -0.643 -0.457) 0.789 9.915 ( 0.000 -0.643 0.457) 0.789 9.944 ( 0.000 -0.589 -1.977) 2.062 9.944 ( 0.000 -0.589 1.977) 2.062 10.122 ( 0.000 -0.057 -0.947) 0.949 10.122 ( 0.000 -0.057 0.947) 0.949 10.173 ( 0.000 -1.148 -0.129) 1.155 10.173 ( 0.000 -1.148 0.129) 1.155 10.315 ( 0.000 -3.582 -0.516) 3.620 10.315 ( 0.000 -3.582 0.516) 3.620 10.341 ( 0.000 -3.436 -0.459) 3.466 10.341 ( 0.000 -3.436 0.459) 3.466 10.552 ( 0.000 -1.676 -0.844) 1.877 10.552 ( 0.000 -1.676 0.844) 1.877 10.688 ( 0.000 -4.270 -0.051) 4.270 10.688 ( 0.000 -4.270 0.051) 4.270 10.959 ( 0.000 -0.243 -1.036) 1.064 10.959 ( 0.000 -0.243 1.036) 1.064 11.004 ( 0.000 -0.465 -0.376) 0.598 11.004 ( 0.000 -0.465 0.376) 0.598 11.067 ( 0.000 0.304 -0.440) 0.534 11.067 ( 0.000 0.304 0.440) 0.534 11.200 ( 0.000 -0.045 -0.256) 0.260 11.200 ( 0.000 -0.045 0.256) 0.260 11.304 ( 0.000 5.951 -2.169) 6.334 11.304 ( 0.000 5.951 2.169) 6.334 11.340 ( 0.000 4.045 -1.718) 4.395 11.340 ( 0.000 4.045 1.718) 4.395 ======================= Grid point 38 (16/18) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 4.292 2.193 -8.534) 9.801 0.884 ( 4.292 2.193 8.534) 9.801 0.946 ( 1.111 4.637 -6.776) 8.286 0.946 ( 1.111 4.637 6.776) 8.286 1.072 ( -3.962 3.502 -9.564) 10.929 1.072 ( -3.962 3.502 9.564) 10.929 1.154 ( -8.162 3.553 -8.840) 12.545 1.154 ( -8.162 3.553 8.840) 12.545 1.450 ( 7.387 -3.291 -3.881) 8.970 1.450 ( 7.387 -3.291 3.881) 8.970 1.508 ( 0.795 -3.657 -4.014) 5.487 1.508 ( 0.795 -3.657 4.014) 5.487 1.543 ( 4.899 0.574 -4.695) 6.809 1.543 ( 4.899 0.574 4.695) 6.809 1.624 ( -1.747 -1.163 -4.584) 5.042 1.624 ( -1.747 -1.163 4.584) 5.042 1.674 ( -0.607 0.349 -4.060) 4.120 1.674 ( -0.607 0.349 4.060) 4.120 1.731 ( -0.869 0.397 -1.956) 2.177 1.731 ( -0.869 0.397 1.956) 2.177 1.778 ( -2.964 -0.817 -2.180) 3.769 1.778 ( -2.964 -0.817 2.180) 3.769 1.823 ( -0.798 -0.784 -3.442) 3.619 1.823 ( -0.798 -0.784 3.442) 3.619 1.880 ( 2.091 2.181 -3.987) 5.003 1.880 ( 2.091 2.181 3.987) 5.003 1.924 ( 0.076 -0.896 -1.812) 2.023 1.924 ( 0.076 -0.896 1.812) 2.023 1.953 ( 0.841 1.041 -1.076) 1.717 1.953 ( 0.841 1.041 1.076) 1.717 1.996 ( -0.460 -0.298 -4.612) 4.645 1.996 ( -0.460 -0.298 4.612) 4.645 2.029 ( -1.835 0.225 -2.025) 2.742 2.029 ( -1.835 0.225 2.025) 2.742 2.063 ( -3.176 0.870 -1.601) 3.662 2.063 ( -3.176 0.870 1.601) 3.662 2.161 ( 1.472 1.420 -1.874) 2.774 2.161 ( 1.472 1.420 1.874) 2.774 2.194 ( -1.328 1.068 -2.300) 2.863 2.194 ( -1.328 1.068 2.300) 2.863 2.239 ( 0.302 0.609 -1.646) 1.781 2.239 ( 0.302 0.609 1.646) 1.781 2.281 ( -1.396 1.732 -2.617) 3.435 2.281 ( -1.396 1.732 2.617) 3.435 2.326 ( 0.876 3.199 -1.124) 3.502 2.326 ( 0.876 3.199 1.124) 3.502 2.373 ( 0.005 1.636 -1.284) 2.080 2.373 ( 0.005 1.636 1.284) 2.080 2.419 ( 1.680 -0.276 -1.597) 2.334 2.419 ( 1.680 -0.276 1.597) 2.334 2.448 ( -0.575 -0.483 -2.065) 2.198 2.448 ( -0.575 -0.483 2.065) 2.198 2.513 ( 0.252 3.259 -2.191) 3.935 2.513 ( 0.252 3.259 2.191) 3.935 2.560 ( -0.268 1.142 -1.514) 1.915 2.560 ( -0.268 1.142 1.514) 1.915 2.682 ( 3.265 1.027 -2.746) 4.388 2.682 ( 3.265 1.027 2.746) 4.388 2.738 ( -0.118 -0.166 -2.697) 2.704 2.738 ( -0.118 -0.166 2.697) 2.704 2.790 ( 0.182 -0.592 -1.056) 1.224 2.790 ( 0.182 -0.592 1.056) 1.224 2.818 ( -2.237 0.577 -1.225) 2.615 2.818 ( -2.237 0.577 1.225) 2.615 2.913 ( 1.104 -2.837 -1.184) 3.266 2.913 ( 1.104 -2.837 1.184) 3.266 2.979 ( -2.153 -1.998 -0.503) 2.980 2.979 ( -2.153 -1.998 0.503) 2.980 3.025 ( -0.039 -1.190 -2.459) 2.733 3.025 ( -0.039 -1.190 2.459) 2.733 3.041 ( -1.221 -0.470 -1.812) 2.235 3.041 ( -1.221 -0.470 1.812) 2.235 3.133 ( 1.773 -2.829 -1.326) 3.592 3.133 ( 1.773 -2.829 1.326) 3.592 3.159 ( -0.674 -2.907 -1.103) 3.181 3.159 ( -0.674 -2.907 1.103) 3.181 3.256 ( 1.400 0.526 -1.598) 2.188 3.256 ( 1.400 0.526 1.598) 2.188 3.281 ( -0.362 -0.526 -1.213) 1.371 3.281 ( -0.362 -0.526 1.213) 1.371 3.372 ( 0.961 -0.076 -0.933) 1.342 3.372 ( 0.961 -0.076 0.933) 1.342 3.398 ( -0.610 0.306 -1.242) 1.417 3.398 ( -0.610 0.306 1.242) 1.417 3.668 ( 1.045 -2.095 -1.222) 2.641 3.668 ( 1.045 -2.095 1.222) 2.641 3.691 ( -0.803 -1.778 -2.085) 2.856 3.691 ( -0.803 -1.778 2.085) 2.856 3.807 ( 1.575 -0.394 -1.234) 2.039 3.807 ( 1.575 -0.394 1.234) 2.039 3.838 ( -1.422 -0.684 -0.458) 1.643 3.838 ( -1.422 -0.684 0.458) 1.643 3.959 ( 1.065 -2.577 -0.773) 2.893 3.959 ( 1.065 -2.577 0.773) 2.893 3.984 ( -0.562 -3.165 -1.098) 3.397 3.984 ( -0.562 -3.165 1.098) 3.397 4.084 ( 1.218 1.724 -1.476) 2.576 4.084 ( 1.218 1.724 1.476) 2.576 4.113 ( -1.206 1.842 -2.027) 2.993 4.113 ( -1.206 1.842 2.027) 2.993 4.190 ( 0.670 1.432 -1.347) 2.077 4.190 ( 0.670 1.432 1.347) 2.077 4.216 ( -0.477 2.430 -1.848) 3.090 4.216 ( -0.477 2.430 1.848) 3.090 4.369 ( -0.137 0.359 -0.390) 0.547 4.369 ( -0.137 0.359 0.390) 0.547 4.384 ( 0.105 0.890 -1.326) 1.600 4.384 ( 0.105 0.890 1.326) 1.600 4.497 ( 0.436 -0.509 -1.828) 1.947 4.497 ( 0.436 -0.509 1.828) 1.947 4.511 ( -0.867 -0.356 -1.554) 1.814 4.511 ( -0.867 -0.356 1.554) 1.814 4.604 ( 0.900 -1.108 -2.488) 2.869 4.604 ( 0.900 -1.108 2.488) 2.869 4.628 ( -0.973 -1.519 -1.876) 2.603 4.628 ( -0.973 -1.519 1.876) 2.603 4.720 ( 0.731 -0.577 -5.234) 5.316 4.720 ( 0.731 -0.577 5.234) 5.316 4.752 ( -0.385 -0.065 -5.362) 5.377 4.752 ( -0.385 -0.065 5.362) 5.377 4.860 ( 0.532 -0.006 -0.303) 0.612 4.860 ( 0.532 -0.006 0.303) 0.612 4.916 ( -0.479 0.259 -1.463) 1.561 4.916 ( -0.479 0.259 1.463) 1.561 5.016 ( 0.608 1.531 -0.425) 1.701 5.016 ( 0.608 1.531 0.425) 1.701 5.053 ( -1.324 0.960 -0.756) 1.802 5.053 ( -1.324 0.960 0.756) 1.802 5.391 ( 1.454 -1.058 -0.979) 2.047 5.391 ( 1.454 -1.058 0.979) 2.047 5.423 ( -0.664 -0.977 -1.694) 2.066 5.423 ( -0.664 -0.977 1.694) 2.066 5.579 ( 0.753 -1.407 -0.885) 1.825 5.579 ( 0.753 -1.407 0.885) 1.825 5.595 ( -0.312 -1.310 -0.395) 1.403 5.595 ( -0.312 -1.310 0.395) 1.403 5.922 ( 0.031 0.730 -1.459) 1.631 5.922 ( 0.031 0.730 1.459) 1.631 5.939 ( 0.141 1.149 -1.391) 1.809 5.939 ( 0.141 1.149 1.391) 1.809 6.132 ( 0.436 0.575 -0.714) 1.015 6.132 ( 0.436 0.575 0.714) 1.015 6.141 ( -0.341 0.831 -0.379) 0.975 6.141 ( -0.341 0.831 0.379) 0.975 6.232 ( 0.461 0.044 -1.049) 1.147 6.232 ( 0.461 0.044 1.049) 1.147 6.252 ( -0.374 -0.185 -1.498) 1.555 6.252 ( -0.374 -0.185 1.498) 1.555 6.317 ( 0.198 0.299 -1.089) 1.146 6.317 ( 0.198 0.299 1.089) 1.146 6.326 ( -0.635 1.347 -0.412) 1.545 6.326 ( -0.635 1.347 0.412) 1.545 6.454 ( 1.547 0.514 -0.847) 1.837 6.454 ( 1.547 0.514 0.847) 1.837 6.485 ( -1.257 1.875 -0.619) 2.341 6.485 ( -1.257 1.875 0.619) 2.341 6.606 ( 0.958 2.502 -0.763) 2.785 6.606 ( 0.958 2.502 0.763) 2.785 6.642 ( -0.145 2.671 -1.982) 3.330 6.642 ( -0.145 2.671 1.982) 3.330 6.776 ( 0.880 -0.446 -0.785) 1.260 6.776 ( 0.880 -0.446 0.785) 1.260 6.820 ( -1.466 -0.185 -1.255) 1.939 6.820 ( -1.466 -0.185 1.255) 1.939 7.002 ( 0.579 -0.803 -0.627) 1.172 7.002 ( 0.579 -0.803 0.627) 1.172 7.052 ( -0.176 0.148 -0.942) 0.970 7.052 ( -0.176 0.148 0.942) 0.970 7.154 ( 0.030 -1.161 -0.729) 1.371 7.154 ( 0.030 -1.161 0.729) 1.371 7.164 ( -0.321 -0.817 -0.416) 0.971 7.164 ( -0.321 -0.817 0.416) 0.971 7.769 ( 1.957 2.898 -3.265) 4.784 7.769 ( 1.957 2.898 3.265) 4.784 7.830 ( -2.511 4.851 -6.412) 8.423 7.830 ( -2.511 4.851 6.412) 8.423 8.562 ( 3.329 -3.397 -1.458) 4.975 8.562 ( 3.329 -3.397 1.458) 4.975 8.628 ( -2.822 -4.872 -1.389) 5.799 8.628 ( -2.822 -4.872 1.389) 5.799 9.168 ( 0.292 1.693 -1.481) 2.268 9.168 ( 0.292 1.693 1.481) 2.268 9.176 ( -0.252 1.836 -1.297) 2.262 9.176 ( -0.252 1.836 1.297) 2.262 9.368 ( 0.098 -1.704 -1.064) 2.011 9.368 ( 0.098 -1.704 1.064) 2.011 9.399 ( -0.084 -0.797 -0.869) 1.182 9.399 ( -0.084 -0.797 0.869) 1.182 9.921 ( 0.531 -0.834 -0.919) 1.350 9.921 ( 0.531 -0.834 0.919) 1.350 9.940 ( -0.435 -0.702 -1.457) 1.675 9.940 ( -0.435 -0.702 1.457) 1.675 10.131 ( 0.976 -0.288 -1.641) 1.931 10.131 ( 0.976 -0.288 1.641) 1.931 10.157 ( -1.434 -0.895 -1.135) 2.036 10.157 ( -1.434 -0.895 1.135) 2.036 10.311 ( -0.235 -3.276 -1.751) 3.722 10.311 ( -0.235 -3.276 1.751) 3.722 10.332 ( -0.507 -3.177 -1.769) 3.671 10.332 ( -0.507 -3.177 1.769) 3.671 10.576 ( 1.959 -1.963 -0.883) 2.910 10.576 ( 1.959 -1.963 0.883) 2.910 10.653 ( -2.615 -2.887 -0.680) 3.954 10.653 ( -2.615 -2.887 0.680) 3.954 10.966 ( 0.416 -0.666 -1.370) 1.579 10.966 ( 0.416 -0.666 1.370) 1.579 10.997 ( -0.326 -0.514 -1.001) 1.172 10.997 ( -0.326 -0.514 1.001) 1.172 11.102 ( 2.753 0.785 -0.270) 2.875 11.102 ( 2.753 0.785 0.270) 2.875 11.170 ( -2.511 0.243 -0.987) 2.709 11.170 ( -2.511 0.243 0.987) 2.709 11.310 ( 0.360 5.361 -2.002) 5.734 11.310 ( 0.360 5.361 2.002) 5.734 11.336 ( -0.266 3.888 -1.527) 4.186 11.336 ( -0.266 3.888 1.527) 4.186 ======================= Grid point 42 (17/18) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 0.000 7.780 -4.005) 8.750 0.963 ( 0.000 7.780 4.005) 8.750 1.058 ( 0.000 4.560 -2.370) 5.139 1.058 ( 0.000 4.560 2.370) 5.139 1.180 ( 0.000 -1.293 -0.483) 1.380 1.180 ( 0.000 -1.293 0.483) 1.380 1.255 ( 0.000 -3.441 -0.707) 3.513 1.255 ( 0.000 -3.441 0.707) 3.513 1.372 ( 0.000 3.428 -0.251) 3.437 1.372 ( 0.000 3.428 0.251) 3.437 1.480 ( 0.000 -1.644 -1.632) 2.317 1.480 ( 0.000 -1.644 1.632) 2.317 1.527 ( 0.000 3.330 -3.724) 4.996 1.527 ( 0.000 3.330 3.724) 4.996 1.554 ( 0.000 -0.816 -0.917) 1.228 1.554 ( 0.000 -0.816 0.917) 1.228 1.648 ( 0.000 -2.971 -2.219) 3.708 1.648 ( 0.000 -2.971 2.219) 3.708 1.672 ( 0.000 -4.643 -4.676) 6.589 1.672 ( 0.000 -4.643 4.676) 6.589 1.778 ( 0.000 0.740 -1.024) 1.263 1.778 ( 0.000 0.740 1.024) 1.263 1.814 ( 0.000 -2.043 -0.882) 2.225 1.814 ( 0.000 -2.043 0.882) 2.225 1.848 ( 0.000 -2.255 -3.145) 3.870 1.848 ( 0.000 -2.255 3.145) 3.870 1.932 ( 0.000 1.168 -0.437) 1.247 1.932 ( 0.000 1.168 0.437) 1.247 1.962 ( 0.000 2.032 -9.011) 9.237 1.962 ( 0.000 2.032 9.011) 9.237 2.014 ( 0.000 -1.244 -3.997) 4.186 2.014 ( 0.000 -1.244 3.997) 4.186 2.067 ( 0.000 4.280 -3.176) 5.330 2.067 ( 0.000 4.280 3.176) 5.330 2.131 ( 0.000 1.326 -0.355) 1.373 2.131 ( 0.000 1.326 0.355) 1.373 2.214 ( 0.000 0.748 -1.563) 1.733 2.214 ( 0.000 0.748 1.563) 1.733 2.246 ( 0.000 1.907 -1.196) 2.251 2.246 ( 0.000 1.907 1.196) 2.251 2.279 ( 0.000 3.295 -0.405) 3.320 2.279 ( 0.000 3.295 0.405) 3.320 2.308 ( 0.000 -1.002 -2.875) 3.045 2.308 ( 0.000 -1.002 2.875) 3.045 2.344 ( 0.000 -0.044 -1.020) 1.020 2.344 ( 0.000 -0.044 1.020) 1.020 2.430 ( 0.000 1.893 -1.059) 2.169 2.430 ( 0.000 1.893 1.059) 2.169 2.455 ( 0.000 2.295 -0.553) 2.360 2.455 ( 0.000 2.295 0.553) 2.360 2.470 ( 0.000 2.275 -2.353) 3.273 2.470 ( 0.000 2.275 2.353) 3.273 2.552 ( 0.000 -1.354 -0.597) 1.480 2.552 ( 0.000 -1.354 0.597) 1.480 2.585 ( 0.000 3.754 -2.586) 4.559 2.585 ( 0.000 3.754 2.586) 4.559 2.658 ( 0.000 -4.117 -2.771) 4.963 2.658 ( 0.000 -4.117 2.771) 4.963 2.692 ( 0.000 -3.789 -0.062) 3.790 2.692 ( 0.000 -3.789 0.062) 3.790 2.783 ( 0.000 2.618 -2.241) 3.446 2.783 ( 0.000 2.618 2.241) 3.446 2.824 ( 0.000 -0.069 -0.543) 0.547 2.824 ( 0.000 -0.069 0.543) 0.547 2.886 ( 0.000 -0.048 -1.100) 1.101 2.886 ( 0.000 -0.048 1.100) 1.101 2.949 ( 0.000 -3.390 -0.534) 3.432 2.949 ( 0.000 -3.390 0.534) 3.432 2.975 ( 0.000 -0.678 -1.864) 1.984 2.975 ( 0.000 -0.678 1.865) 1.984 3.025 ( 0.000 -1.956 -0.655) 2.063 3.025 ( 0.000 -1.956 0.655) 2.063 3.097 ( 0.000 0.463 -1.189) 1.276 3.097 ( 0.000 0.463 1.189) 1.276 3.118 ( 0.000 -0.740 -1.287) 1.484 3.118 ( 0.000 -0.740 1.287) 1.484 3.254 ( 0.000 0.363 -0.628) 0.725 3.254 ( 0.000 0.363 0.628) 0.725 3.279 ( 0.000 0.076 -0.871) 0.875 3.279 ( 0.000 0.076 0.871) 0.875 3.362 ( 0.000 0.609 -1.442) 1.565 3.362 ( 0.000 0.609 1.442) 1.565 3.402 ( 0.000 0.016 -1.225) 1.225 3.402 ( 0.000 0.016 1.225) 1.225 3.625 ( 0.000 -1.030 -1.767) 2.046 3.625 ( 0.000 -1.030 1.767) 2.046 3.666 ( 0.000 -1.172 -2.371) 2.645 3.666 ( 0.000 -1.172 2.371) 2.645 3.789 ( 0.000 0.396 -1.110) 1.179 3.789 ( 0.000 0.396 1.110) 1.179 3.812 ( 0.000 -1.833 -0.022) 1.833 3.812 ( 0.000 -1.833 0.022) 1.833 3.913 ( 0.000 -1.074 -0.389) 1.142 3.913 ( 0.000 -1.074 0.389) 1.142 3.933 ( 0.000 -1.443 -3.483) 3.770 3.933 ( 0.000 -1.443 3.483) 3.770 4.110 ( 0.000 1.546 -1.819) 2.387 4.110 ( 0.000 1.546 1.819) 2.387 4.152 ( 0.000 -0.318 -0.440) 0.543 4.152 ( 0.000 -0.318 0.440) 0.543 4.208 ( 0.000 1.215 -2.344) 2.641 4.208 ( 0.000 1.215 2.344) 2.641 4.264 ( 0.000 1.286 -0.198) 1.302 4.264 ( 0.000 1.286 0.198) 1.302 4.379 ( 0.000 -0.387 -0.078) 0.394 4.379 ( 0.000 -0.387 0.078) 0.394 4.388 ( 0.000 0.110 -0.686) 0.695 4.388 ( 0.000 0.110 0.686) 0.695 4.493 ( 0.000 0.462 -0.167) 0.491 4.493 ( 0.000 0.462 0.167) 0.491 4.512 ( 0.000 -0.425 -1.963) 2.008 4.512 ( 0.000 -0.425 1.963) 2.008 4.572 ( 0.000 -0.070 -1.852) 1.853 4.572 ( 0.000 -0.070 1.852) 1.853 4.604 ( 0.000 -1.587 -1.920) 2.491 4.604 ( 0.000 -1.587 1.920) 2.491 4.694 ( 0.000 -0.492 -5.912) 5.932 4.694 ( 0.000 -0.492 5.912) 5.932 4.761 ( 0.000 -0.016 -5.673) 5.673 4.761 ( 0.000 -0.016 5.673) 5.673 4.860 ( 0.000 0.532 -0.554) 0.768 4.860 ( 0.000 0.532 0.554) 0.768 4.919 ( 0.000 -0.520 -1.831) 1.903 4.919 ( 0.000 -0.520 1.831) 1.903 5.048 ( 0.000 1.700 -0.422) 1.752 5.048 ( 0.000 1.700 0.422) 1.752 5.072 ( 0.000 -0.240 -1.105) 1.131 5.072 ( 0.000 -0.240 1.105) 1.131 5.358 ( 0.000 -0.179 -0.983) 0.999 5.358 ( 0.000 -0.179 0.983) 0.999 5.410 ( 0.000 -0.597 -1.880) 1.973 5.410 ( 0.000 -0.597 1.880) 1.973 5.554 ( 0.000 -0.232 -1.244) 1.266 5.554 ( 0.000 -0.232 1.244) 1.266 5.570 ( 0.000 -1.066 -0.552) 1.200 5.570 ( 0.000 -1.066 0.552) 1.200 5.925 ( 0.000 0.095 -1.344) 1.347 5.925 ( 0.000 0.095 1.344) 1.347 5.971 ( 0.000 0.958 -1.015) 1.396 5.971 ( 0.000 0.958 1.015) 1.396 6.140 ( 0.000 0.629 -0.701) 0.942 6.140 ( 0.000 0.629 0.701) 0.942 6.161 ( 0.000 0.439 -0.730) 0.852 6.161 ( 0.000 0.439 0.730) 0.852 6.227 ( 0.000 -0.174 -0.057) 0.183 6.227 ( 0.000 -0.174 0.057) 0.183 6.243 ( 0.000 -0.427 -0.829) 0.932 6.243 ( 0.000 -0.427 0.829) 0.932 6.321 ( 0.000 0.855 -1.995) 2.170 6.321 ( 0.000 0.855 1.995) 2.170 6.352 ( 0.000 -0.718 -1.544) 1.703 6.352 ( 0.000 -0.718 1.544) 1.703 6.456 ( 0.000 1.478 -0.539) 1.573 6.456 ( 0.000 1.478 0.539) 1.573 6.545 ( 0.000 1.651 -2.013) 2.603 6.545 ( 0.000 1.651 2.013) 2.603 6.647 ( 0.000 1.771 -0.478) 1.835 6.647 ( 0.000 1.771 0.478) 1.835 6.710 ( 0.000 2.434 -0.331) 2.456 6.710 ( 0.000 2.434 0.331) 2.456 6.754 ( 0.000 -0.991 -0.304) 1.036 6.754 ( 0.000 -0.991 0.304) 1.036 6.829 ( 0.000 -0.611 -2.624) 2.695 6.829 ( 0.000 -0.611 2.624) 2.695 6.985 ( 0.000 0.079 -0.056) 0.097 6.985 ( 0.000 0.079 0.056) 0.097 7.038 ( 0.000 -1.019 -0.221) 1.043 7.038 ( 0.000 -1.019 0.221) 1.043 7.123 ( 0.000 -0.951 -0.214) 0.975 7.123 ( 0.000 -0.951 0.214) 0.975 7.154 ( 0.000 -0.532 -0.212) 0.573 7.154 ( 0.000 -0.532 0.212) 0.573 7.788 ( 0.000 1.214 -1.154) 1.676 7.788 ( 0.000 1.214 1.154) 1.676 7.949 ( 0.000 1.816 -10.461) 10.617 7.949 ( 0.000 1.816 10.461) 10.617 8.478 ( 0.000 -1.234 -0.916) 1.537 8.478 ( 0.000 -1.234 0.916) 1.537 8.546 ( 0.000 -3.366 -1.209) 3.577 8.546 ( 0.000 -3.366 1.209) 3.577 9.200 ( 0.000 1.235 -1.063) 1.630 9.200 ( 0.000 1.235 1.063) 1.630 9.213 ( 0.000 0.792 -0.410) 0.892 9.213 ( 0.000 0.792 0.410) 0.892 9.346 ( 0.000 0.222 -1.667) 1.682 9.346 ( 0.000 0.222 1.667) 1.682 9.376 ( 0.000 -1.441 -0.779) 1.638 9.376 ( 0.000 -1.441 0.779) 1.638 9.905 ( 0.000 -0.173 -0.410) 0.445 9.905 ( 0.000 -0.173 0.410) 0.445 9.930 ( 0.000 -0.568 -0.861) 1.032 9.930 ( 0.000 -0.568 0.861) 1.032 10.123 ( 0.000 0.156 -0.321) 0.357 10.123 ( 0.000 0.156 0.321) 0.357 10.144 ( 0.000 -1.068 -1.422) 1.779 10.144 ( 0.000 -1.068 1.422) 1.779 10.245 ( 0.000 -1.768 -1.717) 2.464 10.245 ( 0.000 -1.768 1.717) 2.464 10.292 ( 0.000 -1.162 -1.544) 1.933 10.292 ( 0.000 -1.162 1.544) 1.933 10.530 ( 0.000 -0.388 -1.141) 1.205 10.530 ( 0.000 -0.388 1.141) 1.205 10.619 ( 0.000 -1.788 -0.700) 1.920 10.619 ( 0.000 -1.788 0.700) 1.920 10.962 ( 0.000 0.402 -0.059) 0.406 10.962 ( 0.000 0.402 0.059) 0.406 10.982 ( 0.000 -1.172 -0.292) 1.208 10.982 ( 0.000 -1.172 0.292) 1.208 11.081 ( 0.000 0.654 -0.776) 1.015 11.081 ( 0.000 0.654 0.776) 1.015 11.193 ( 0.000 -0.305 -0.781) 0.838 11.193 ( 0.000 -0.305 0.781) 0.838 11.391 ( 0.000 1.949 -0.170) 1.957 11.391 ( 0.000 1.949 0.170) 1.957 11.413 ( 0.000 1.875 -3.866) 4.297 11.413 ( 0.000 1.875 3.866) 4.297 ======================= Grid point 44 (18/18) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 3.610 7.551 -4.382) 9.447 1.002 ( 3.610 7.551 4.382) 9.447 1.066 ( -0.071 4.904 -5.728) 7.540 1.066 ( -0.071 4.904 5.728) 7.540 1.171 ( -1.040 3.700 -5.237) 6.495 1.171 ( -1.040 3.700 5.237) 6.495 1.239 ( -2.419 0.018 -1.973) 3.122 1.239 ( -2.419 0.018 1.973) 3.122 1.353 ( 1.318 -1.761 -3.128) 3.824 1.353 ( 1.318 -1.761 3.128) 3.824 1.420 ( -4.227 -4.233 -5.808) 8.337 1.420 ( -4.227 -4.233 5.808) 8.337 1.510 ( 1.032 -1.162 -1.285) 2.016 1.510 ( 1.032 -1.162 1.285) 2.017 1.576 ( -2.463 -3.309 -2.127) 4.641 1.576 ( -2.463 -3.309 2.127) 4.641 1.674 ( 3.790 -0.058 -3.379) 5.078 1.674 ( 3.790 -0.058 3.379) 5.078 1.711 ( 3.021 -2.333 -1.204) 4.002 1.711 ( 3.021 -2.333 1.204) 4.002 1.766 ( -1.878 0.444 -2.686) 3.307 1.766 ( -1.878 0.444 2.686) 3.307 1.805 ( -0.967 -1.565 -1.642) 2.466 1.805 ( -0.967 -1.565 1.642) 2.466 1.855 ( 0.294 0.375 -2.618) 2.661 1.855 ( 0.294 0.375 2.618) 2.661 1.910 ( -0.915 -2.010 -1.756) 2.821 1.910 ( -0.915 -2.010 1.756) 2.821 2.005 ( 2.605 2.112 -3.157) 4.606 2.005 ( 2.605 2.112 3.157) 4.606 2.033 ( 1.455 1.414 -3.276) 3.853 2.033 ( 1.455 1.414 3.276) 3.853 2.057 ( -0.620 1.861 -2.628) 3.280 2.057 ( -0.620 1.861 2.628) 3.280 2.092 ( -2.975 1.417 -1.344) 3.558 2.092 ( -2.975 1.417 1.344) 3.558 2.212 ( 0.706 2.005 -2.851) 3.557 2.212 ( 0.706 2.005 2.851) 3.557 2.245 ( -0.644 3.037 -1.938) 3.660 2.245 ( -0.644 3.037 1.938) 3.660 2.275 ( -0.913 2.014 -1.773) 2.834 2.275 ( -0.913 2.014 1.773) 2.834 2.308 ( -0.113 0.535 -1.707) 1.792 2.308 ( -0.113 0.535 1.707) 1.792 2.353 ( 2.033 -0.695 -1.990) 2.928 2.353 ( 2.033 -0.695 1.990) 2.928 2.404 ( -2.360 0.138 -2.184) 3.218 2.404 ( -2.360 0.138 2.184) 3.218 2.454 ( 0.671 3.107 -1.160) 3.384 2.454 ( 0.671 3.107 1.160) 3.384 2.471 ( -0.528 3.246 -1.273) 3.527 2.471 ( -0.528 3.246 1.273) 3.527 2.566 ( 0.696 0.307 -0.877) 1.160 2.566 ( 0.696 0.307 0.877) 1.160 2.585 ( -0.213 1.952 -1.871) 2.712 2.585 ( -0.213 1.952 1.871) 2.712 2.662 ( 0.816 -3.542 -3.376) 4.961 2.662 ( 0.816 -3.542 3.376) 4.961 2.702 ( 0.076 -4.115 -2.646) 4.893 2.702 ( 0.076 -4.115 2.646) 4.893 2.785 ( -0.144 1.375 -1.478) 2.024 2.785 ( -0.144 1.375 1.478) 2.024 2.804 ( -1.136 -0.796 -2.021) 2.451 2.804 ( -1.136 -0.796 2.021) 2.451 2.882 ( 0.721 -0.648 -1.353) 1.665 2.882 ( 0.721 -0.648 1.353) 1.665 2.921 ( -2.149 -1.933 -1.368) 3.198 2.921 ( -2.149 -1.933 1.368) 3.198 2.994 ( 1.446 -0.331 -0.911) 1.741 2.994 ( 1.446 -0.331 0.911) 1.741 3.021 ( -0.884 -1.468 -0.583) 1.810 3.021 ( -0.884 -1.468 0.583) 1.810 3.106 ( 0.724 0.031 -1.103) 1.320 3.106 ( 0.724 0.031 1.103) 1.320 3.118 ( -0.244 -0.786 -1.488) 1.700 3.118 ( -0.244 -0.786 1.488) 1.700 3.262 ( 0.640 0.081 -1.480) 1.615 3.262 ( 0.640 0.081 1.480) 1.615 3.274 ( -0.482 -0.115 -1.220) 1.317 3.274 ( -0.482 -0.115 1.220) 1.317 3.380 ( 1.402 0.589 -1.512) 2.144 3.380 ( 1.402 0.589 1.512) 2.144 3.403 ( -0.211 0.015 -1.563) 1.578 3.403 ( -0.211 0.015 1.563) 1.578 3.633 ( 0.738 -0.870 -1.373) 1.785 3.633 ( 0.738 -0.870 1.373) 1.785 3.654 ( -0.950 -1.126 -1.964) 2.455 3.654 ( -0.950 -1.126 1.964) 2.455 3.798 ( 0.704 -0.258 -1.304) 1.505 3.798 ( 0.704 -0.258 1.304) 1.505 3.810 ( -0.368 -1.351 -0.735) 1.582 3.810 ( -0.368 -1.351 0.735) 1.582 3.915 ( 0.235 -1.103 -1.908) 2.216 3.915 ( 0.235 -1.103 1.908) 2.216 3.927 ( -0.513 -1.552 -2.983) 3.402 3.927 ( -0.513 -1.552 2.983) 3.402 4.120 ( 0.878 1.183 -1.848) 2.364 4.120 ( 0.878 1.183 1.848) 2.364 4.140 ( -1.002 0.314 -1.537) 1.861 4.140 ( -1.002 0.314 1.537) 1.861 4.221 ( 1.099 1.208 -1.830) 2.453 4.221 ( 1.099 1.208 1.830) 2.453 4.253 ( -0.920 0.773 -1.248) 1.732 4.253 ( -0.920 0.773 1.248) 1.732 4.375 ( -0.199 0.297 -1.357) 1.404 4.375 ( -0.199 0.297 1.357) 1.404 4.389 ( -0.007 -0.445 -1.350) 1.421 4.389 ( -0.007 -0.445 1.350) 1.421 4.494 ( 0.102 0.321 -0.721) 0.795 4.494 ( 0.102 0.321 0.721) 0.795 4.504 ( -0.405 -0.294 -1.829) 1.896 4.504 ( -0.405 -0.294 1.829) 1.896 4.586 ( 0.907 -0.244 -1.473) 1.747 4.586 ( 0.907 -0.244 1.473) 1.747 4.599 ( -0.439 -0.988 -1.279) 1.675 4.599 ( -0.439 -0.988 1.279) 1.675 4.708 ( 1.351 -0.443 -5.518) 5.698 4.708 ( 1.351 -0.443 5.518) 5.698 4.743 ( -1.607 -0.402 -5.373) 5.623 4.743 ( -1.607 -0.402 5.373) 5.623 4.874 ( 1.174 0.782 -0.930) 1.690 4.874 ( 1.174 0.782 0.930) 1.690 4.909 ( -0.931 -0.492 -1.638) 1.947 4.909 ( -0.931 -0.492 1.638) 1.947 5.055 ( 0.526 1.386 -0.216) 1.498 5.055 ( 0.526 1.386 0.216) 1.498 5.068 ( -0.376 0.226 -0.634) 0.771 5.068 ( -0.376 0.226 0.634) 0.771 5.374 ( 1.361 -0.369 -1.209) 1.857 5.374 ( 1.361 -0.369 1.209) 1.857 5.401 ( -0.923 -0.712 -1.652) 2.022 5.401 ( -0.923 -0.712 1.652) 2.022 5.558 ( 0.355 -0.441 -1.351) 1.465 5.558 ( 0.355 -0.441 1.351) 1.465 5.566 ( -0.318 -0.943 -0.983) 1.399 5.566 ( -0.318 -0.943 0.983) 1.399 5.937 ( 0.988 0.402 -1.057) 1.502 5.937 ( 0.988 0.402 1.057) 1.502 5.961 ( -0.952 0.582 -0.841) 1.397 5.961 ( -0.952 0.582 0.841) 1.397 6.147 ( 0.500 0.656 -0.613) 1.028 6.147 ( 0.500 0.656 0.613) 1.028 6.159 ( -0.233 0.439 -0.655) 0.823 6.159 ( -0.233 0.439 0.655) 0.823 6.231 ( 0.328 -0.074 -0.614) 0.700 6.231 ( 0.328 -0.074 0.614) 0.700 6.241 ( -0.143 -0.475 -0.808) 0.948 6.241 ( -0.143 -0.475 0.808) 0.948 6.325 ( 0.403 0.542 -1.525) 1.668 6.325 ( 0.403 0.542 1.525) 1.668 6.340 ( -0.820 -0.201 -1.158) 1.433 6.340 ( -0.820 -0.201 1.158) 1.433 6.484 ( 2.485 1.516 -1.486) 3.268 6.484 ( 2.485 1.516 1.486) 3.268 6.531 ( -1.763 1.742 -1.987) 3.177 6.531 ( -1.763 1.742 1.987) 3.177 6.660 ( 1.470 1.612 -1.313) 2.546 6.660 ( 1.470 1.612 1.313) 2.546 6.696 ( -1.514 1.812 -1.524) 2.810 6.696 ( -1.514 1.812 1.524) 2.810 6.764 ( 1.067 -0.416 -1.108) 1.594 6.764 ( 1.067 -0.416 1.108) 1.594 6.807 ( -1.708 -0.950 -1.790) 2.651 6.807 ( -1.708 -0.950 1.790) 2.651 6.998 ( 0.883 0.476 -0.516) 1.128 6.998 ( 0.883 0.476 0.516) 1.128 7.034 ( -0.315 -1.348 -1.083) 1.757 7.034 ( -0.315 -1.348 1.083) 1.757 7.129 ( 0.558 -0.773 -0.359) 1.019 7.129 ( 0.558 -0.773 0.359) 1.019 7.145 ( -0.768 -0.673 -0.291) 1.061 7.145 ( -0.768 -0.673 0.291) 1.061 7.825 ( 3.543 1.603 -4.504) 5.950 7.825 ( 3.543 1.603 4.504) 5.950 7.907 ( -3.829 1.762 -8.569) 9.550 7.907 ( -3.829 1.762 8.569) 9.550 8.495 ( 1.541 -1.885 -0.776) 2.555 8.495 ( 1.541 -1.885 0.776) 2.555 8.529 ( -1.527 -2.985 -1.056) 3.516 8.529 ( -1.527 -2.985 1.056) 3.516 9.203 ( 0.236 1.231 -1.029) 1.622 9.203 ( 0.236 1.231 1.029) 1.622 9.212 ( -0.108 0.863 -0.753) 1.150 9.212 ( -0.108 0.863 0.753) 1.150 9.347 ( 0.050 0.175 -1.752) 1.762 9.347 ( 0.050 0.175 1.752) 1.762 9.372 ( -0.232 -1.500 -1.184) 1.925 9.372 ( -0.232 -1.500 1.184) 1.925 9.908 ( 0.374 -0.202 -0.597) 0.732 9.908 ( 0.374 -0.202 0.597) 0.732 9.923 ( -0.569 -0.629 -0.760) 1.139 9.923 ( -0.569 -0.629 0.760) 1.139 10.126 ( 0.377 -0.074 -1.817) 1.857 10.126 ( 0.377 -0.074 1.817) 1.857 10.137 ( -0.615 -0.677 -1.988) 2.188 10.137 ( -0.615 -0.677 1.988) 2.188 10.254 ( 0.867 -1.454 -1.643) 2.359 10.254 ( 0.867 -1.454 1.643) 2.359 10.278 ( -1.150 -1.372 -1.610) 2.407 10.278 ( -1.150 -1.372 1.610) 2.407 10.550 ( 1.729 -0.420 -1.155) 2.122 10.550 ( 1.729 -0.420 1.155) 2.122 10.597 ( -1.845 -1.691 -0.951) 2.677 10.597 ( -1.845 -1.691 0.951) 2.677 10.966 ( 0.280 0.430 -0.767) 0.923 10.966 ( 0.280 0.430 0.767) 0.923 10.982 ( -0.053 -0.827 -0.821) 1.166 10.982 ( -0.053 -0.827 0.821) 1.166 11.112 ( 2.742 0.223 -0.259) 2.763 11.112 ( 2.742 0.223 0.259) 2.763 11.167 ( -2.451 -0.216 -0.799) 2.587 11.167 ( -2.451 -0.216 0.799) 2.587 11.395 ( 0.432 1.973 -1.292) 2.398 11.395 ( 0.432 1.973 1.292) 2.398 11.406 ( -0.558 1.914 -2.850) 3.478 11.406 ( -0.558 1.914 2.850) 3.478 =================== 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 3/12960 10.0 55.860 56.663 65.671 0.000 0.000 0.000 3/12960 20.0 9.509 10.071 12.444 0.000 0.000 0.000 3/12960 30.0 4.144 4.411 5.582 0.000 0.000 0.000 3/12960 40.0 2.492 2.663 3.398 0.000 0.000 0.000 3/12960 50.0 1.745 1.870 2.391 0.000 0.000 0.000 3/12960 60.0 1.333 1.431 1.830 0.000 0.000 0.000 3/12960 70.0 1.077 1.157 1.479 0.000 0.000 0.000 3/12960 80.0 0.904 0.972 1.240 0.000 0.000 0.000 3/12960 90.0 0.779 0.839 1.069 0.000 0.000 0.000 3/12960 100.0 0.686 0.739 0.940 0.000 0.000 0.000 3/12960 110.0 0.613 0.661 0.840 0.000 0.000 0.000 3/12960 120.0 0.555 0.599 0.760 0.000 0.000 0.000 3/12960 130.0 0.507 0.548 0.694 0.000 0.000 0.000 3/12960 140.0 0.468 0.505 0.639 0.000 0.000 0.000 3/12960 150.0 0.434 0.469 0.593 0.000 0.000 0.000 3/12960 160.0 0.405 0.438 0.553 0.000 0.000 0.000 3/12960 170.0 0.380 0.411 0.518 0.000 0.000 0.000 3/12960 180.0 0.357 0.387 0.488 0.000 0.000 0.000 3/12960 190.0 0.338 0.366 0.461 0.000 0.000 0.000 3/12960 200.0 0.320 0.348 0.437 0.000 0.000 0.000 3/12960 210.0 0.305 0.331 0.415 0.000 0.000 0.000 3/12960 220.0 0.290 0.315 0.396 0.000 0.000 0.000 3/12960 230.0 0.277 0.302 0.378 0.000 0.000 0.000 3/12960 240.0 0.266 0.289 0.362 0.000 0.000 0.000 3/12960 250.0 0.255 0.277 0.347 0.000 0.000 0.000 3/12960 260.0 0.245 0.267 0.333 0.000 0.000 0.000 3/12960 270.0 0.236 0.257 0.321 0.000 0.000 0.000 3/12960 280.0 0.227 0.248 0.309 0.000 0.000 0.000 3/12960 290.0 0.219 0.239 0.298 0.000 0.000 0.000 3/12960 300.0 0.212 0.231 0.288 0.000 0.000 0.000 3/12960 310.0 0.205 0.224 0.279 0.000 0.000 0.000 3/12960 320.0 0.199 0.217 0.270 0.000 0.000 0.000 3/12960 330.0 0.193 0.210 0.262 0.000 0.000 0.000 3/12960 340.0 0.187 0.204 0.254 0.000 0.000 0.000 3/12960 350.0 0.181 0.198 0.247 0.000 0.000 0.000 3/12960 360.0 0.176 0.193 0.240 0.000 0.000 0.000 3/12960 370.0 0.172 0.188 0.233 0.000 0.000 0.000 3/12960 380.0 0.167 0.183 0.227 0.000 0.000 0.000 3/12960 390.0 0.163 0.178 0.221 0.000 0.000 0.000 3/12960 400.0 0.159 0.174 0.216 0.000 0.000 0.000 3/12960 410.0 0.155 0.169 0.210 0.000 0.000 0.000 3/12960 420.0 0.151 0.165 0.205 0.000 0.000 0.000 3/12960 430.0 0.148 0.162 0.201 0.000 0.000 0.000 3/12960 440.0 0.144 0.158 0.196 0.000 0.000 0.000 3/12960 450.0 0.141 0.154 0.192 0.000 0.000 0.000 3/12960 460.0 0.138 0.151 0.188 0.000 0.000 0.000 3/12960 470.0 0.135 0.148 0.184 0.000 0.000 0.000 3/12960 480.0 0.132 0.145 0.180 0.000 0.000 0.000 3/12960 490.0 0.130 0.142 0.176 0.000 0.000 0.000 3/12960 500.0 0.127 0.139 0.173 0.000 0.000 0.000 3/12960 510.0 0.125 0.136 0.169 0.000 0.000 0.000 3/12960 520.0 0.122 0.134 0.166 0.000 0.000 0.000 3/12960 530.0 0.120 0.131 0.163 0.000 0.000 0.000 3/12960 540.0 0.118 0.129 0.160 0.000 0.000 0.000 3/12960 550.0 0.115 0.127 0.157 0.000 0.000 0.000 3/12960 560.0 0.113 0.124 0.154 0.000 0.000 0.000 3/12960 570.0 0.111 0.122 0.151 0.000 0.000 0.000 3/12960 580.0 0.110 0.120 0.149 0.000 0.000 0.000 3/12960 590.0 0.108 0.118 0.146 0.000 0.000 0.000 3/12960 600.0 0.106 0.116 0.144 0.000 0.000 0.000 3/12960 610.0 0.104 0.114 0.141 0.000 0.000 0.000 3/12960 620.0 0.102 0.112 0.139 0.000 0.000 0.000 3/12960 630.0 0.101 0.111 0.137 0.000 0.000 0.000 3/12960 640.0 0.099 0.109 0.135 0.000 0.000 0.000 3/12960 650.0 0.098 0.107 0.133 0.000 0.000 0.000 3/12960 660.0 0.096 0.106 0.131 0.000 0.000 0.000 3/12960 670.0 0.095 0.104 0.129 0.000 0.000 0.000 3/12960 680.0 0.093 0.103 0.127 0.000 0.000 0.000 3/12960 690.0 0.092 0.101 0.125 0.000 0.000 0.000 3/12960 700.0 0.091 0.100 0.123 0.000 0.000 0.000 3/12960 710.0 0.090 0.098 0.122 0.000 0.000 0.000 3/12960 720.0 0.088 0.097 0.120 0.000 0.000 0.000 3/12960 730.0 0.087 0.096 0.118 0.000 0.000 0.000 3/12960 740.0 0.086 0.094 0.117 0.000 0.000 0.000 3/12960 750.0 0.085 0.093 0.115 0.000 0.000 0.000 3/12960 760.0 0.084 0.092 0.114 0.000 0.000 0.000 3/12960 770.0 0.083 0.091 0.112 0.000 0.000 0.000 3/12960 780.0 0.082 0.089 0.111 0.000 0.000 0.000 3/12960 790.0 0.080 0.088 0.109 0.000 0.000 0.000 3/12960 800.0 0.079 0.087 0.108 0.000 0.000 0.000 3/12960 810.0 0.078 0.086 0.107 0.000 0.000 0.000 3/12960 820.0 0.078 0.085 0.105 0.000 0.000 0.000 3/12960 830.0 0.077 0.084 0.104 0.000 0.000 0.000 3/12960 840.0 0.076 0.083 0.103 0.000 0.000 0.000 3/12960 850.0 0.075 0.082 0.102 0.000 0.000 0.000 3/12960 860.0 0.074 0.081 0.100 0.000 0.000 0.000 3/12960 870.0 0.073 0.080 0.099 0.000 0.000 0.000 3/12960 880.0 0.072 0.079 0.098 0.000 0.000 0.000 3/12960 890.0 0.071 0.078 0.097 0.000 0.000 0.000 3/12960 900.0 0.071 0.078 0.096 0.000 0.000 0.000 3/12960 910.0 0.070 0.077 0.095 0.000 0.000 0.000 3/12960 920.0 0.069 0.076 0.094 0.000 0.000 0.000 3/12960 930.0 0.068 0.075 0.093 0.000 0.000 0.000 3/12960 940.0 0.068 0.074 0.092 0.000 0.000 0.000 3/12960 950.0 0.067 0.074 0.091 0.000 0.000 0.000 3/12960 960.0 0.066 0.073 0.090 0.000 0.000 0.000 3/12960 970.0 0.066 0.072 0.089 0.000 0.000 0.000 3/12960 980.0 0.065 0.071 0.088 0.000 0.000 0.000 3/12960 990.0 0.064 0.071 0.087 0.000 0.000 0.000 3/12960 1000.0 0.064 0.070 0.086 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m354.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:01:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|