----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:48:18]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.686046580005158 0.000000000000000 0.000000000000000 b 0.000000000000000 9.288726329999999 0.000000000000000 c -5.478671497378760 0.000000000000000 9.894896353291317 Atomic positions (fractional): *1 Cs 0.26626821892979 0.60556358505119 0.96959791915410 132.905 2 Cs 0.73373178107021 0.39443641494881 0.03040208084590 132.905 *3 Cs 0.25737854445881 0.09144177715189 0.80288908356511 132.905 4 Cs 0.25737854445881 0.40855822284811 0.30288908356511 132.905 5 Cs 0.74262145554119 0.90855822284811 0.19711091643489 132.905 6 Cs 0.26626821892979 0.89443641494881 0.46959791915410 132.905 7 Cs 0.73373178107021 0.10556358505119 0.53040208084590 132.905 8 Cs 0.74262145554119 0.59144177715189 0.69711091643489 132.905 *9 Te 0.99940764036882 0.21617539241923 0.38834694088413 127.600 *10 Te 0.69194461833839 0.49044082918088 0.34617508816304 127.600 11 Te 0.00059235963118 0.71617539241923 0.11165305911587 127.600 12 Te 0.00059235963118 0.78382460758077 0.61165305911587 127.600 13 Te 0.99940764036882 0.28382460758077 0.88834694088413 127.600 14 Te 0.30805538166161 0.99044082918088 0.15382491183696 127.600 15 Te 0.69194461833839 0.00955917081912 0.84617508816304 127.600 *16 Te 0.47736671511250 0.27198994667045 0.66982054376555 127.600 17 Te 0.52263328488750 0.72801005332955 0.33017945623445 127.600 18 Te 0.52263328488750 0.77198994667045 0.83017945623445 127.600 19 Te 0.30805538166161 0.50955917081912 0.65382491183696 127.600 20 Te 0.47736671511250 0.22801005332955 0.16982054376555 127.600 *21 As 0.04098611034441 0.39823514176768 0.57585051217685 74.922 22 As 0.04098611034441 0.10176485823232 0.07585051217685 74.922 23 As 0.95901388965559 0.89823514176768 0.92414948782315 74.922 24 As 0.95901388965559 0.60176485823232 0.42414948782315 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.686046580005158 0.000000000000000 0.000000000000000 b 0.000000000000000 9.288726329999999 0.000000000000000 c -5.478671497378760 0.000000000000000 9.894896353291317 Atomic positions (fractional): *1 Cs 0.26626821892979 0.60556358505119 0.96959791915410 132.905 > 1 2 Cs 0.73373178107021 0.39443641494881 0.03040208084590 132.905 > 2 *3 Cs 0.25737854445881 0.09144177715189 0.80288908356511 132.905 > 3 4 Cs 0.25737854445881 0.40855822284811 0.30288908356511 132.905 > 4 5 Cs 0.74262145554119 0.90855822284811 0.19711091643489 132.905 > 5 6 Cs 0.26626821892979 0.89443641494881 0.46959791915410 132.905 > 6 7 Cs 0.73373178107021 0.10556358505119 0.53040208084590 132.905 > 7 8 Cs 0.74262145554119 0.59144177715189 0.69711091643489 132.905 > 8 *9 Te 0.99940764036882 0.21617539241923 0.38834694088413 127.600 > 9 *10 Te 0.69194461833839 0.49044082918088 0.34617508816304 127.600 > 10 11 Te 0.00059235963118 0.71617539241923 0.11165305911587 127.600 > 11 12 Te 0.00059235963118 0.78382460758077 0.61165305911587 127.600 > 12 13 Te 0.99940764036882 0.28382460758077 0.88834694088413 127.600 > 13 14 Te 0.30805538166161 0.99044082918088 0.15382491183696 127.600 > 14 15 Te 0.69194461833839 0.00955917081912 0.84617508816304 127.600 > 15 *16 Te 0.47736671511250 0.27198994667045 0.66982054376555 127.600 > 16 17 Te 0.52263328488750 0.72801005332955 0.33017945623445 127.600 > 17 18 Te 0.52263328488750 0.77198994667045 0.83017945623445 127.600 > 18 19 Te 0.30805538166161 0.50955917081912 0.65382491183696 127.600 > 19 20 Te 0.47736671511250 0.22801005332955 0.16982054376555 127.600 > 20 *21 As 0.04098611034441 0.39823514176768 0.57585051217685 74.922 > 21 22 As 0.04098611034441 0.10176485823232 0.07585051217685 74.922 > 22 23 As 0.95901388965559 0.89823514176768 0.92414948782315 74.922 > 23 24 As 0.95901388965559 0.60176485823232 0.42414948782315 74.922 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.372093160010316 0.000000000000000 0.000000000000000 b 0.000000000000000 18.577452659999999 0.000000000000000 c -5.478671497378760 0.000000000000000 9.894896353291317 Atomic positions (fractional): *1 Cs 0.13313410946490 0.30278179252560 0.96959791915410 132.905 > 1 2 Cs 0.63313410946490 0.30278179252560 0.96959791915410 132.905 > 1 3 Cs 0.13313410946490 0.80278179252560 0.96959791915410 132.905 > 1 4 Cs 0.63313410946490 0.80278179252560 0.96959791915410 132.905 > 1 5 Cs 0.36686589053510 0.19721820747440 0.03040208084590 132.905 > 2 6 Cs 0.86686589053510 0.19721820747440 0.03040208084590 132.905 > 2 7 Cs 0.36686589053510 0.69721820747440 0.03040208084590 132.905 > 2 8 Cs 0.86686589053510 0.69721820747440 0.03040208084590 132.905 > 2 *9 Cs 0.12868927222940 0.04572088857594 0.80288908356511 132.905 > 3 10 Cs 0.62868927222940 0.04572088857594 0.80288908356511 132.905 > 3 11 Cs 0.12868927222940 0.54572088857594 0.80288908356511 132.905 > 3 12 Cs 0.62868927222940 0.54572088857594 0.80288908356511 132.905 > 3 13 Cs 0.12868927222940 0.20427911142406 0.30288908356511 132.905 > 4 14 Cs 0.62868927222940 0.20427911142406 0.30288908356511 132.905 > 4 15 Cs 0.12868927222940 0.70427911142406 0.30288908356511 132.905 > 4 16 Cs 0.62868927222940 0.70427911142406 0.30288908356511 132.905 > 4 17 Cs 0.37131072777060 0.45427911142406 0.19711091643489 132.905 > 5 18 Cs 0.87131072777060 0.45427911142406 0.19711091643489 132.905 > 5 19 Cs 0.37131072777060 0.95427911142406 0.19711091643489 132.905 > 5 20 Cs 0.87131072777060 0.95427911142406 0.19711091643489 132.905 > 5 21 Cs 0.13313410946490 0.44721820747440 0.46959791915410 132.905 > 6 22 Cs 0.63313410946490 0.44721820747440 0.46959791915410 132.905 > 6 23 Cs 0.13313410946490 0.94721820747440 0.46959791915410 132.905 > 6 24 Cs 0.63313410946490 0.94721820747440 0.46959791915410 132.905 > 6 25 Cs 0.36686589053510 0.05278179252559 0.53040208084590 132.905 > 7 26 Cs 0.86686589053510 0.05278179252559 0.53040208084590 132.905 > 7 27 Cs 0.36686589053510 0.55278179252560 0.53040208084590 132.905 > 7 28 Cs 0.86686589053510 0.55278179252560 0.53040208084590 132.905 > 7 29 Cs 0.37131072777060 0.29572088857594 0.69711091643489 132.905 > 8 30 Cs 0.87131072777060 0.29572088857594 0.69711091643489 132.905 > 8 31 Cs 0.37131072777060 0.79572088857594 0.69711091643489 132.905 > 8 32 Cs 0.87131072777060 0.79572088857594 0.69711091643489 132.905 > 8 *33 Te 0.49970382018441 0.10808769620962 0.38834694088413 127.600 > 9 34 Te 0.99970382018441 0.10808769620962 0.38834694088413 127.600 > 9 35 Te 0.49970382018441 0.60808769620962 0.38834694088413 127.600 > 9 36 Te 0.99970382018441 0.60808769620962 0.38834694088413 127.600 > 9 *37 Te 0.34597230916920 0.24522041459044 0.34617508816304 127.600 > 10 38 Te 0.84597230916920 0.24522041459044 0.34617508816304 127.600 > 10 39 Te 0.34597230916920 0.74522041459044 0.34617508816304 127.600 > 10 40 Te 0.84597230916920 0.74522041459044 0.34617508816304 127.600 > 10 41 Te 0.00029617981559 0.35808769620962 0.11165305911587 127.600 > 11 42 Te 0.50029617981559 0.35808769620962 0.11165305911587 127.600 > 11 43 Te 0.00029617981559 0.85808769620962 0.11165305911587 127.600 > 11 44 Te 0.50029617981559 0.85808769620962 0.11165305911587 127.600 > 11 45 Te 0.00029617981559 0.39191230379038 0.61165305911587 127.600 > 12 46 Te 0.50029617981559 0.39191230379038 0.61165305911587 127.600 > 12 47 Te 0.00029617981559 0.89191230379038 0.61165305911587 127.600 > 12 48 Te 0.50029617981559 0.89191230379038 0.61165305911587 127.600 > 12 49 Te 0.49970382018441 0.14191230379038 0.88834694088413 127.600 > 13 50 Te 0.99970382018441 0.14191230379038 0.88834694088413 127.600 > 13 51 Te 0.49970382018441 0.64191230379038 0.88834694088413 127.600 > 13 52 Te 0.99970382018441 0.64191230379038 0.88834694088413 127.600 > 13 53 Te 0.15402769083080 0.49522041459044 0.15382491183696 127.600 > 14 54 Te 0.65402769083080 0.49522041459044 0.15382491183696 127.600 > 14 55 Te 0.15402769083080 0.99522041459044 0.15382491183696 127.600 > 14 56 Te 0.65402769083080 0.99522041459044 0.15382491183696 127.600 > 14 57 Te 0.34597230916920 0.00477958540956 0.84617508816304 127.600 > 15 58 Te 0.84597230916920 0.00477958540956 0.84617508816304 127.600 > 15 59 Te 0.34597230916920 0.50477958540956 0.84617508816304 127.600 > 15 60 Te 0.84597230916920 0.50477958540956 0.84617508816304 127.600 > 15 *61 Te 0.23868335755625 0.13599497333523 0.66982054376555 127.600 > 16 62 Te 0.73868335755625 0.13599497333523 0.66982054376555 127.600 > 16 63 Te 0.23868335755625 0.63599497333523 0.66982054376555 127.600 > 16 64 Te 0.73868335755625 0.63599497333523 0.66982054376555 127.600 > 16 65 Te 0.26131664244375 0.36400502666477 0.33017945623445 127.600 > 17 66 Te 0.76131664244375 0.36400502666477 0.33017945623445 127.600 > 17 67 Te 0.26131664244375 0.86400502666477 0.33017945623445 127.600 > 17 68 Te 0.76131664244375 0.86400502666477 0.33017945623445 127.600 > 17 69 Te 0.26131664244375 0.38599497333523 0.83017945623445 127.600 > 18 70 Te 0.76131664244375 0.38599497333523 0.83017945623445 127.600 > 18 71 Te 0.26131664244375 0.88599497333523 0.83017945623445 127.600 > 18 72 Te 0.76131664244375 0.88599497333523 0.83017945623445 127.600 > 18 73 Te 0.15402769083080 0.25477958540956 0.65382491183696 127.600 > 19 74 Te 0.65402769083080 0.25477958540956 0.65382491183696 127.600 > 19 75 Te 0.15402769083080 0.75477958540956 0.65382491183696 127.600 > 19 76 Te 0.65402769083080 0.75477958540956 0.65382491183696 127.600 > 19 77 Te 0.23868335755625 0.11400502666477 0.16982054376555 127.600 > 20 78 Te 0.73868335755625 0.11400502666477 0.16982054376555 127.600 > 20 79 Te 0.23868335755625 0.61400502666477 0.16982054376555 127.600 > 20 80 Te 0.73868335755625 0.61400502666477 0.16982054376555 127.600 > 20 *81 As 0.02049305517221 0.19911757088384 0.57585051217685 74.922 > 21 82 As 0.52049305517221 0.19911757088384 0.57585051217685 74.922 > 21 83 As 0.02049305517221 0.69911757088384 0.57585051217685 74.922 > 21 84 As 0.52049305517221 0.69911757088384 0.57585051217685 74.922 > 21 85 As 0.02049305517221 0.05088242911616 0.07585051217685 74.922 > 22 86 As 0.52049305517221 0.05088242911616 0.07585051217685 74.922 > 22 87 As 0.02049305517221 0.55088242911616 0.07585051217685 74.922 > 22 88 As 0.52049305517221 0.55088242911616 0.07585051217685 74.922 > 22 89 As 0.47950694482779 0.44911757088384 0.92414948782315 74.922 > 23 90 As 0.97950694482779 0.44911757088384 0.92414948782315 74.922 > 23 91 As 0.47950694482779 0.94911757088384 0.92414948782315 74.922 > 23 92 As 0.97950694482779 0.94911757088384 0.92414948782315 74.922 > 23 93 As 0.47950694482779 0.30088242911616 0.42414948782315 74.922 > 24 94 As 0.97950694482779 0.30088242911616 0.42414948782315 74.922 > 24 95 As 0.47950694482779 0.80088242911616 0.42414948782315 74.922 > 24 96 As 0.97950694482779 0.80088242911616 0.42414948782315 74.922 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7605580 0.0000000 3.5057777 0.0000000 9.3764273 0.0000000 3.5057805 0.0000000 7.4960629 -------------------------- Born effective charges -------------------------- 1 Cs 1.3655391 -0.0111280 -0.0560327 -0.0437020 1.4925659 0.3893518 0.0016778 -0.0585374 1.4283902 2 Cs 1.3655391 -0.0111280 -0.0560327 -0.0437020 1.4925659 0.3893518 0.0016778 -0.0585374 1.4283902 3 Cs 1.3756130 0.0083445 -0.2313742 0.1084243 1.1734958 -0.1171899 -0.0453788 0.0783879 1.3649702 4 Cs 1.3756130 -0.0083445 -0.2313742 -0.1084243 1.1734958 0.1171899 -0.0453788 -0.0783879 1.3649702 5 Cs 1.3756130 0.0083445 -0.2313742 0.1084243 1.1734958 -0.1171899 -0.0453788 0.0783879 1.3649702 6 Cs 1.3655391 0.0111280 -0.0560327 0.0437020 1.4925659 -0.3893518 0.0016778 0.0585374 1.4283902 7 Cs 1.3655391 0.0111280 -0.0560327 0.0437020 1.4925659 -0.3893518 0.0016778 0.0585374 1.4283902 8 Cs 1.3756130 -0.0083445 -0.2313742 -0.1084243 1.1734958 0.1171899 -0.0453788 -0.0783879 1.3649702 9 Te -1.3364102 0.0320418 -0.7973427 0.3098391 -2.4753968 -0.6609626 -0.2388071 -0.6455227 -1.6877014 10 Te -0.6512586 0.5008873 -0.5347784 -0.1070327 -0.2533407 0.7423767 -0.2572503 0.8188015 -1.0919994 11 Te -1.3364102 -0.0320418 -0.7973427 -0.3098391 -2.4753968 0.6609626 -0.2388071 0.6455227 -1.6877014 12 Te -1.3364102 0.0320418 -0.7973427 0.3098391 -2.4753968 -0.6609626 -0.2388071 -0.6455227 -1.6877014 13 Te -1.3364102 -0.0320418 -0.7973427 -0.3098391 -2.4753968 0.6609626 -0.2388071 0.6455227 -1.6877014 14 Te -0.6512586 -0.5008873 -0.5347784 0.1070327 -0.2533407 -0.7423767 -0.2572503 -0.8188015 -1.0919994 15 Te -0.6512586 -0.5008873 -0.5347784 0.1070327 -0.2533407 -0.7423767 -0.2572503 -0.8188015 -1.0919994 16 Te -1.4206997 -0.6246604 0.2378063 -0.2876677 -0.3250909 -0.6992963 -0.0905295 -0.5583995 -0.7640374 17 Te -1.4206997 -0.6246604 0.2378063 -0.2876677 -0.3250909 -0.6992963 -0.0905295 -0.5583995 -0.7640374 18 Te -1.4206997 0.6246604 0.2378063 0.2876677 -0.3250909 0.6992963 -0.0905295 0.5583995 -0.7640374 19 Te -0.6512586 0.5008873 -0.5347784 -0.1070327 -0.2533407 0.7423767 -0.2572503 0.8188015 -1.0919994 20 Te -1.4206997 0.6246604 0.2378063 0.2876677 -0.3250909 0.6992963 -0.0905295 0.5583995 -0.7640374 21 As 0.6672164 -0.1415675 1.3817217 -0.1750305 0.3877667 0.2685996 0.6302879 0.4124973 0.7503779 22 As 0.6672164 0.1415675 1.3817217 0.1750305 0.3877667 -0.2685996 0.6302879 -0.4124973 0.7503779 23 As 0.6672164 0.1415675 1.3817217 0.1750305 0.3877667 -0.2685996 0.6302879 -0.4124973 0.7503779 24 As 0.6672164 -0.1415675 1.3817217 -0.1750305 0.3877667 0.2685996 0.6302879 0.4124973 0.7503779 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2700 Number of blocks in projector: 2700 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 239 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 565 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2700, 2647), data: False |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 16), data: (576, 28) @ (28, 16) |-- (76, 70), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 16), data: (576, 28) @ (28, 16) |-- (76, 70), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (576, 565), data: False |-- (576, 565), data: False |-- (576, 14), data: (576, 25) @ (25, 14) |-- (76, 71), data: True |-- (250, 241), data: True |-- (250, 239), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.652 Solver_block: 200 / 720 - Time: 0.574 Solver_block: 300 / 720 - Time: 0.577 Solver_block: 400 / 720 - Time: 0.577 Solver_block: 500 / 720 - Time: 0.575 Solver_block: 600 / 720 - Time: 0.577 Solver_block: 700 / 720 - Time: 0.573 Solver_block: 720 / 720 - Time: 0.212 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.423 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2700 Number of blocks in projector: 2700 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 239 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 565 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 240 eigenvectors found. (2) Block: 576 / 576 (2) 70 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2700, 2647), data: False |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 16), data: (576, 28) @ (28, 16) |-- (76, 70), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 16), data: (576, 28) @ (28, 16) |-- (76, 70), data: True |-- (250, 240), data: True |-- (250, 238), data: True |-- (576, 565), data: False |-- (576, 565), data: False |-- (576, 14), data: (576, 25) @ (25, 14) |-- (76, 71), data: True |-- (250, 241), data: True |-- (250, 239), 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 19:48:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:48:49]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.686046580005158 0.000000000000000 0.000000000000000 b 0.000000000000000 9.288726329999999 0.000000000000000 c -5.478671497378760 0.000000000000000 9.894896353291317 Atomic positions (fractional): 1 Cs 0.26626821892979 0.60556358505119 0.96959791915410 132.905 2 Cs 0.73373178107021 0.39443641494881 0.03040208084590 132.905 3 Cs 0.25737854445881 0.09144177715189 0.80288908356511 132.905 4 Cs 0.25737854445881 0.40855822284811 0.30288908356511 132.905 5 Cs 0.74262145554119 0.90855822284811 0.19711091643489 132.905 6 Cs 0.26626821892979 0.89443641494881 0.46959791915410 132.905 7 Cs 0.73373178107021 0.10556358505119 0.53040208084590 132.905 8 Cs 0.74262145554119 0.59144177715189 0.69711091643489 132.905 9 Te 0.99940764036882 0.21617539241923 0.38834694088413 127.600 10 Te 0.69194461833839 0.49044082918088 0.34617508816304 127.600 11 Te 0.00059235963118 0.71617539241923 0.11165305911587 127.600 12 Te 0.00059235963118 0.78382460758077 0.61165305911587 127.600 13 Te 0.99940764036882 0.28382460758077 0.88834694088413 127.600 14 Te 0.30805538166161 0.99044082918088 0.15382491183696 127.600 15 Te 0.69194461833839 0.00955917081912 0.84617508816304 127.600 16 Te 0.47736671511250 0.27198994667045 0.66982054376555 127.600 17 Te 0.52263328488750 0.72801005332955 0.33017945623445 127.600 18 Te 0.52263328488750 0.77198994667045 0.83017945623445 127.600 19 Te 0.30805538166161 0.50955917081912 0.65382491183696 127.600 20 Te 0.47736671511250 0.22801005332955 0.16982054376555 127.600 21 As 0.04098611034441 0.39823514176768 0.57585051217685 74.922 22 As 0.04098611034441 0.10176485823232 0.07585051217685 74.922 23 As 0.95901388965559 0.89823514176768 0.92414948782315 74.922 24 As 0.95901388965559 0.60176485823232 0.42414948782315 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.372093160010316 0.000000000000000 0.000000000000000 b 0.000000000000000 18.577452659999999 0.000000000000000 c -5.478671497378760 0.000000000000000 9.894896353291317 Atomic positions (fractional): 1 Cs 0.13313410946490 0.30278179252560 0.96959791915410 132.905 > 1 2 Cs 0.63313410946490 0.30278179252560 0.96959791915410 132.905 > 1 3 Cs 0.13313410946490 0.80278179252560 0.96959791915410 132.905 > 1 4 Cs 0.63313410946490 0.80278179252560 0.96959791915410 132.905 > 1 5 Cs 0.36686589053510 0.19721820747440 0.03040208084590 132.905 > 5 6 Cs 0.86686589053510 0.19721820747440 0.03040208084590 132.905 > 5 7 Cs 0.36686589053510 0.69721820747440 0.03040208084590 132.905 > 5 8 Cs 0.86686589053510 0.69721820747440 0.03040208084590 132.905 > 5 9 Cs 0.12868927222940 0.04572088857594 0.80288908356511 132.905 > 9 10 Cs 0.62868927222940 0.04572088857594 0.80288908356511 132.905 > 9 11 Cs 0.12868927222940 0.54572088857594 0.80288908356511 132.905 > 9 12 Cs 0.62868927222940 0.54572088857594 0.80288908356511 132.905 > 9 13 Cs 0.12868927222940 0.20427911142406 0.30288908356511 132.905 > 13 14 Cs 0.62868927222940 0.20427911142406 0.30288908356511 132.905 > 13 15 Cs 0.12868927222940 0.70427911142406 0.30288908356511 132.905 > 13 16 Cs 0.62868927222940 0.70427911142406 0.30288908356511 132.905 > 13 17 Cs 0.37131072777060 0.45427911142406 0.19711091643489 132.905 > 17 18 Cs 0.87131072777060 0.45427911142406 0.19711091643489 132.905 > 17 19 Cs 0.37131072777060 0.95427911142406 0.19711091643489 132.905 > 17 20 Cs 0.87131072777060 0.95427911142406 0.19711091643489 132.905 > 17 21 Cs 0.13313410946490 0.44721820747440 0.46959791915410 132.905 > 21 22 Cs 0.63313410946490 0.44721820747440 0.46959791915410 132.905 > 21 23 Cs 0.13313410946490 0.94721820747440 0.46959791915410 132.905 > 21 24 Cs 0.63313410946490 0.94721820747440 0.46959791915410 132.905 > 21 25 Cs 0.36686589053510 0.05278179252559 0.53040208084590 132.905 > 25 26 Cs 0.86686589053510 0.05278179252559 0.53040208084590 132.905 > 25 27 Cs 0.36686589053510 0.55278179252560 0.53040208084590 132.905 > 25 28 Cs 0.86686589053510 0.55278179252560 0.53040208084590 132.905 > 25 29 Cs 0.37131072777060 0.29572088857594 0.69711091643489 132.905 > 29 30 Cs 0.87131072777060 0.29572088857594 0.69711091643489 132.905 > 29 31 Cs 0.37131072777060 0.79572088857594 0.69711091643489 132.905 > 29 32 Cs 0.87131072777060 0.79572088857594 0.69711091643489 132.905 > 29 33 Te 0.49970382018441 0.10808769620962 0.38834694088413 127.600 > 33 34 Te 0.99970382018441 0.10808769620962 0.38834694088413 127.600 > 33 35 Te 0.49970382018441 0.60808769620962 0.38834694088413 127.600 > 33 36 Te 0.99970382018441 0.60808769620962 0.38834694088413 127.600 > 33 37 Te 0.34597230916920 0.24522041459044 0.34617508816304 127.600 > 37 38 Te 0.84597230916920 0.24522041459044 0.34617508816304 127.600 > 37 39 Te 0.34597230916920 0.74522041459044 0.34617508816304 127.600 > 37 40 Te 0.84597230916920 0.74522041459044 0.34617508816304 127.600 > 37 41 Te 0.00029617981559 0.35808769620962 0.11165305911587 127.600 > 41 42 Te 0.50029617981559 0.35808769620962 0.11165305911587 127.600 > 41 43 Te 0.00029617981559 0.85808769620962 0.11165305911587 127.600 > 41 44 Te 0.50029617981559 0.85808769620962 0.11165305911587 127.600 > 41 45 Te 0.00029617981559 0.39191230379038 0.61165305911587 127.600 > 45 46 Te 0.50029617981559 0.39191230379038 0.61165305911587 127.600 > 45 47 Te 0.00029617981559 0.89191230379038 0.61165305911587 127.600 > 45 48 Te 0.50029617981559 0.89191230379038 0.61165305911587 127.600 > 45 49 Te 0.49970382018441 0.14191230379038 0.88834694088413 127.600 > 49 50 Te 0.99970382018441 0.14191230379038 0.88834694088413 127.600 > 49 51 Te 0.49970382018441 0.64191230379038 0.88834694088413 127.600 > 49 52 Te 0.99970382018441 0.64191230379038 0.88834694088413 127.600 > 49 53 Te 0.15402769083080 0.49522041459044 0.15382491183696 127.600 > 53 54 Te 0.65402769083080 0.49522041459044 0.15382491183696 127.600 > 53 55 Te 0.15402769083080 0.99522041459044 0.15382491183696 127.600 > 53 56 Te 0.65402769083080 0.99522041459044 0.15382491183696 127.600 > 53 57 Te 0.34597230916920 0.00477958540956 0.84617508816304 127.600 > 57 58 Te 0.84597230916920 0.00477958540956 0.84617508816304 127.600 > 57 59 Te 0.34597230916920 0.50477958540956 0.84617508816304 127.600 > 57 60 Te 0.84597230916920 0.50477958540956 0.84617508816304 127.600 > 57 61 Te 0.23868335755625 0.13599497333523 0.66982054376555 127.600 > 61 62 Te 0.73868335755625 0.13599497333523 0.66982054376555 127.600 > 61 63 Te 0.23868335755625 0.63599497333523 0.66982054376555 127.600 > 61 64 Te 0.73868335755625 0.63599497333523 0.66982054376555 127.600 > 61 65 Te 0.26131664244375 0.36400502666477 0.33017945623445 127.600 > 65 66 Te 0.76131664244375 0.36400502666477 0.33017945623445 127.600 > 65 67 Te 0.26131664244375 0.86400502666477 0.33017945623445 127.600 > 65 68 Te 0.76131664244375 0.86400502666477 0.33017945623445 127.600 > 65 69 Te 0.26131664244375 0.38599497333523 0.83017945623445 127.600 > 69 70 Te 0.76131664244375 0.38599497333523 0.83017945623445 127.600 > 69 71 Te 0.26131664244375 0.88599497333523 0.83017945623445 127.600 > 69 72 Te 0.76131664244375 0.88599497333523 0.83017945623445 127.600 > 69 73 Te 0.15402769083080 0.25477958540956 0.65382491183696 127.600 > 73 74 Te 0.65402769083080 0.25477958540956 0.65382491183696 127.600 > 73 75 Te 0.15402769083080 0.75477958540956 0.65382491183696 127.600 > 73 76 Te 0.65402769083080 0.75477958540956 0.65382491183696 127.600 > 73 77 Te 0.23868335755625 0.11400502666477 0.16982054376555 127.600 > 77 78 Te 0.73868335755625 0.11400502666477 0.16982054376555 127.600 > 77 79 Te 0.23868335755625 0.61400502666477 0.16982054376555 127.600 > 77 80 Te 0.73868335755625 0.61400502666477 0.16982054376555 127.600 > 77 81 As 0.02049305517221 0.19911757088384 0.57585051217685 74.922 > 81 82 As 0.52049305517221 0.19911757088384 0.57585051217685 74.922 > 81 83 As 0.02049305517221 0.69911757088384 0.57585051217685 74.922 > 81 84 As 0.52049305517221 0.69911757088384 0.57585051217685 74.922 > 81 85 As 0.02049305517221 0.05088242911616 0.07585051217685 74.922 > 85 86 As 0.52049305517221 0.05088242911616 0.07585051217685 74.922 > 85 87 As 0.02049305517221 0.55088242911616 0.07585051217685 74.922 > 85 88 As 0.52049305517221 0.55088242911616 0.07585051217685 74.922 > 85 89 As 0.47950694482779 0.44911757088384 0.92414948782315 74.922 > 89 90 As 0.97950694482779 0.44911757088384 0.92414948782315 74.922 > 89 91 As 0.47950694482779 0.94911757088384 0.92414948782315 74.922 > 89 92 As 0.97950694482779 0.94911757088384 0.92414948782315 74.922 > 89 93 As 0.47950694482779 0.30088242911616 0.42414948782315 74.922 > 93 94 As 0.97950694482779 0.30088242911616 0.42414948782315 74.922 > 93 95 As 0.47950694482779 0.80088242911616 0.42414948782315 74.922 > 93 96 As 0.97950694482779 0.80088242911616 0.42414948782315 74.922 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.7605580 0.0000000 3.5057777 0.0000000 9.3764273 0.0000000 3.5057805 0.0000000 7.4960629 -------------------------- Born effective charges -------------------------- 1 Cs 1.3655391 -0.0111280 -0.0560327 -0.0437020 1.4925659 0.3893518 0.0016778 -0.0585374 1.4283902 2 Cs 1.3655391 -0.0111280 -0.0560327 -0.0437020 1.4925659 0.3893518 0.0016778 -0.0585374 1.4283902 3 Cs 1.3756130 0.0083445 -0.2313742 0.1084243 1.1734958 -0.1171899 -0.0453788 0.0783879 1.3649702 4 Cs 1.3756130 -0.0083445 -0.2313742 -0.1084243 1.1734958 0.1171899 -0.0453788 -0.0783879 1.3649702 5 Cs 1.3756130 0.0083445 -0.2313742 0.1084243 1.1734958 -0.1171899 -0.0453788 0.0783879 1.3649702 6 Cs 1.3655391 0.0111280 -0.0560327 0.0437020 1.4925659 -0.3893518 0.0016778 0.0585374 1.4283902 7 Cs 1.3655391 0.0111280 -0.0560327 0.0437020 1.4925659 -0.3893518 0.0016778 0.0585374 1.4283902 8 Cs 1.3756130 -0.0083445 -0.2313742 -0.1084243 1.1734958 0.1171899 -0.0453788 -0.0783879 1.3649702 9 Te -1.3364102 0.0320418 -0.7973427 0.3098391 -2.4753968 -0.6609626 -0.2388071 -0.6455227 -1.6877014 10 Te -0.6512586 0.5008873 -0.5347784 -0.1070327 -0.2533407 0.7423767 -0.2572503 0.8188015 -1.0919994 11 Te -1.3364102 -0.0320418 -0.7973427 -0.3098391 -2.4753968 0.6609626 -0.2388071 0.6455227 -1.6877014 12 Te -1.3364102 0.0320418 -0.7973427 0.3098391 -2.4753968 -0.6609626 -0.2388071 -0.6455227 -1.6877014 13 Te -1.3364102 -0.0320418 -0.7973427 -0.3098391 -2.4753968 0.6609626 -0.2388071 0.6455227 -1.6877014 14 Te -0.6512586 -0.5008873 -0.5347784 0.1070327 -0.2533407 -0.7423767 -0.2572503 -0.8188015 -1.0919994 15 Te -0.6512586 -0.5008873 -0.5347784 0.1070327 -0.2533407 -0.7423767 -0.2572503 -0.8188015 -1.0919994 16 Te -1.4206997 -0.6246604 0.2378063 -0.2876677 -0.3250909 -0.6992963 -0.0905295 -0.5583995 -0.7640374 17 Te -1.4206997 -0.6246604 0.2378063 -0.2876677 -0.3250909 -0.6992963 -0.0905295 -0.5583995 -0.7640374 18 Te -1.4206997 0.6246604 0.2378063 0.2876677 -0.3250909 0.6992963 -0.0905295 0.5583995 -0.7640374 19 Te -0.6512586 0.5008873 -0.5347784 -0.1070327 -0.2533407 0.7423767 -0.2572503 0.8188015 -1.0919994 20 Te -1.4206997 0.6246604 0.2378063 0.2876677 -0.3250909 0.6992963 -0.0905295 0.5583995 -0.7640374 21 As 0.6672164 -0.1415675 1.3817217 -0.1750305 0.3877667 0.2685996 0.6302879 0.4124973 0.7503779 22 As 0.6672164 0.1415675 1.3817217 0.1750305 0.3877667 -0.2685996 0.6302879 -0.4124973 0.7503779 23 As 0.6672164 0.1415675 1.3817217 0.1750305 0.3877667 -0.2685996 0.6302879 -0.4124973 0.7503779 24 As 0.6672164 -0.1415675 1.3817217 -0.1750305 0.3877667 0.2685996 0.6302879 0.4124973 0.7503779 ---------------------------------------------------------------------------- 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] [-0.0048 0.0000 0.0087] [ 0.0048 0.0000 -0.0087] 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] [-0.0048 0.0000 0.0087] [ 0.0048 0.0000 -0.0087] 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] [-0.0048 0.0000 0.0087] [ 0.0048 0.0000 -0.0087] Computing fc3[ 37, 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] [-0.0048 0.0000 0.0087] [ 0.0048 0.0000 -0.0087] Computing fc3[ 61, 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] [-0.0048 0.0000 0.0087] [ 0.0048 0.0000 -0.0087] 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] [-0.0048 0.0000 0.0087] [ 0.0048 0.0000 -0.0087] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:49:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:49:11]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.686046580005158 0.000000000000000 0.000000000000000 b 0.000000000000000 9.288726329999999 0.000000000000000 c -5.478671497378760 0.000000000000000 9.894896353291317 Atomic positions (fractional): 1 Cs 0.26626821892979 0.60556358505119 0.96959791915410 132.905 2 Cs 0.73373178107021 0.39443641494881 0.03040208084590 132.905 3 Cs 0.25737854445881 0.09144177715189 0.80288908356511 132.905 4 Cs 0.25737854445881 0.40855822284811 0.30288908356511 132.905 5 Cs 0.74262145554119 0.90855822284811 0.19711091643489 132.905 6 Cs 0.26626821892979 0.89443641494881 0.46959791915410 132.905 7 Cs 0.73373178107021 0.10556358505119 0.53040208084590 132.905 8 Cs 0.74262145554119 0.59144177715189 0.69711091643489 132.905 9 Te 0.99940764036882 0.21617539241923 0.38834694088413 127.600 10 Te 0.69194461833839 0.49044082918088 0.34617508816304 127.600 11 Te 0.00059235963118 0.71617539241923 0.11165305911587 127.600 12 Te 0.00059235963118 0.78382460758077 0.61165305911587 127.600 13 Te 0.99940764036882 0.28382460758077 0.88834694088413 127.600 14 Te 0.30805538166161 0.99044082918088 0.15382491183696 127.600 15 Te 0.69194461833839 0.00955917081912 0.84617508816304 127.600 16 Te 0.47736671511250 0.27198994667045 0.66982054376555 127.600 17 Te 0.52263328488750 0.72801005332955 0.33017945623445 127.600 18 Te 0.52263328488750 0.77198994667045 0.83017945623445 127.600 19 Te 0.30805538166161 0.50955917081912 0.65382491183696 127.600 20 Te 0.47736671511250 0.22801005332955 0.16982054376555 127.600 21 As 0.04098611034441 0.39823514176768 0.57585051217685 74.922 22 As 0.04098611034441 0.10176485823232 0.07585051217685 74.922 23 As 0.95901388965559 0.89823514176768 0.92414948782315 74.922 24 As 0.95901388965559 0.60176485823232 0.42414948782315 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.372093160010316 0.000000000000000 0.000000000000000 b 0.000000000000000 18.577452659999999 0.000000000000000 c -5.478671497378760 0.000000000000000 9.894896353291317 Atomic positions (fractional): 1 Cs 0.13313410946490 0.30278179252560 0.96959791915410 132.905 > 1 2 Cs 0.63313410946490 0.30278179252560 0.96959791915410 132.905 > 1 3 Cs 0.13313410946490 0.80278179252560 0.96959791915410 132.905 > 1 4 Cs 0.63313410946490 0.80278179252560 0.96959791915410 132.905 > 1 5 Cs 0.36686589053510 0.19721820747440 0.03040208084590 132.905 > 5 6 Cs 0.86686589053510 0.19721820747440 0.03040208084590 132.905 > 5 7 Cs 0.36686589053510 0.69721820747440 0.03040208084590 132.905 > 5 8 Cs 0.86686589053510 0.69721820747440 0.03040208084590 132.905 > 5 9 Cs 0.12868927222940 0.04572088857594 0.80288908356511 132.905 > 9 10 Cs 0.62868927222940 0.04572088857594 0.80288908356511 132.905 > 9 11 Cs 0.12868927222940 0.54572088857594 0.80288908356511 132.905 > 9 12 Cs 0.62868927222940 0.54572088857594 0.80288908356511 132.905 > 9 13 Cs 0.12868927222940 0.20427911142406 0.30288908356511 132.905 > 13 14 Cs 0.62868927222940 0.20427911142406 0.30288908356511 132.905 > 13 15 Cs 0.12868927222940 0.70427911142406 0.30288908356511 132.905 > 13 16 Cs 0.62868927222940 0.70427911142406 0.30288908356511 132.905 > 13 17 Cs 0.37131072777060 0.45427911142406 0.19711091643489 132.905 > 17 18 Cs 0.87131072777060 0.45427911142406 0.19711091643489 132.905 > 17 19 Cs 0.37131072777060 0.95427911142406 0.19711091643489 132.905 > 17 20 Cs 0.87131072777060 0.95427911142406 0.19711091643489 132.905 > 17 21 Cs 0.13313410946490 0.44721820747440 0.46959791915410 132.905 > 21 22 Cs 0.63313410946490 0.44721820747440 0.46959791915410 132.905 > 21 23 Cs 0.13313410946490 0.94721820747440 0.46959791915410 132.905 > 21 24 Cs 0.63313410946490 0.94721820747440 0.46959791915410 132.905 > 21 25 Cs 0.36686589053510 0.05278179252559 0.53040208084590 132.905 > 25 26 Cs 0.86686589053510 0.05278179252559 0.53040208084590 132.905 > 25 27 Cs 0.36686589053510 0.55278179252560 0.53040208084590 132.905 > 25 28 Cs 0.86686589053510 0.55278179252560 0.53040208084590 132.905 > 25 29 Cs 0.37131072777060 0.29572088857594 0.69711091643489 132.905 > 29 30 Cs 0.87131072777060 0.29572088857594 0.69711091643489 132.905 > 29 31 Cs 0.37131072777060 0.79572088857594 0.69711091643489 132.905 > 29 32 Cs 0.87131072777060 0.79572088857594 0.69711091643489 132.905 > 29 33 Te 0.49970382018441 0.10808769620962 0.38834694088413 127.600 > 33 34 Te 0.99970382018441 0.10808769620962 0.38834694088413 127.600 > 33 35 Te 0.49970382018441 0.60808769620962 0.38834694088413 127.600 > 33 36 Te 0.99970382018441 0.60808769620962 0.38834694088413 127.600 > 33 37 Te 0.34597230916920 0.24522041459044 0.34617508816304 127.600 > 37 38 Te 0.84597230916920 0.24522041459044 0.34617508816304 127.600 > 37 39 Te 0.34597230916920 0.74522041459044 0.34617508816304 127.600 > 37 40 Te 0.84597230916920 0.74522041459044 0.34617508816304 127.600 > 37 41 Te 0.00029617981559 0.35808769620962 0.11165305911587 127.600 > 41 42 Te 0.50029617981559 0.35808769620962 0.11165305911587 127.600 > 41 43 Te 0.00029617981559 0.85808769620962 0.11165305911587 127.600 > 41 44 Te 0.50029617981559 0.85808769620962 0.11165305911587 127.600 > 41 45 Te 0.00029617981559 0.39191230379038 0.61165305911587 127.600 > 45 46 Te 0.50029617981559 0.39191230379038 0.61165305911587 127.600 > 45 47 Te 0.00029617981559 0.89191230379038 0.61165305911587 127.600 > 45 48 Te 0.50029617981559 0.89191230379038 0.61165305911587 127.600 > 45 49 Te 0.49970382018441 0.14191230379038 0.88834694088413 127.600 > 49 50 Te 0.99970382018441 0.14191230379038 0.88834694088413 127.600 > 49 51 Te 0.49970382018441 0.64191230379038 0.88834694088413 127.600 > 49 52 Te 0.99970382018441 0.64191230379038 0.88834694088413 127.600 > 49 53 Te 0.15402769083080 0.49522041459044 0.15382491183696 127.600 > 53 54 Te 0.65402769083080 0.49522041459044 0.15382491183696 127.600 > 53 55 Te 0.15402769083080 0.99522041459044 0.15382491183696 127.600 > 53 56 Te 0.65402769083080 0.99522041459044 0.15382491183696 127.600 > 53 57 Te 0.34597230916920 0.00477958540956 0.84617508816304 127.600 > 57 58 Te 0.84597230916920 0.00477958540956 0.84617508816304 127.600 > 57 59 Te 0.34597230916920 0.50477958540956 0.84617508816304 127.600 > 57 60 Te 0.84597230916920 0.50477958540956 0.84617508816304 127.600 > 57 61 Te 0.23868335755625 0.13599497333523 0.66982054376555 127.600 > 61 62 Te 0.73868335755625 0.13599497333523 0.66982054376555 127.600 > 61 63 Te 0.23868335755625 0.63599497333523 0.66982054376555 127.600 > 61 64 Te 0.73868335755625 0.63599497333523 0.66982054376555 127.600 > 61 65 Te 0.26131664244375 0.36400502666477 0.33017945623445 127.600 > 65 66 Te 0.76131664244375 0.36400502666477 0.33017945623445 127.600 > 65 67 Te 0.26131664244375 0.86400502666477 0.33017945623445 127.600 > 65 68 Te 0.76131664244375 0.86400502666477 0.33017945623445 127.600 > 65 69 Te 0.26131664244375 0.38599497333523 0.83017945623445 127.600 > 69 70 Te 0.76131664244375 0.38599497333523 0.83017945623445 127.600 > 69 71 Te 0.26131664244375 0.88599497333523 0.83017945623445 127.600 > 69 72 Te 0.76131664244375 0.88599497333523 0.83017945623445 127.600 > 69 73 Te 0.15402769083080 0.25477958540956 0.65382491183696 127.600 > 73 74 Te 0.65402769083080 0.25477958540956 0.65382491183696 127.600 > 73 75 Te 0.15402769083080 0.75477958540956 0.65382491183696 127.600 > 73 76 Te 0.65402769083080 0.75477958540956 0.65382491183696 127.600 > 73 77 Te 0.23868335755625 0.11400502666477 0.16982054376555 127.600 > 77 78 Te 0.73868335755625 0.11400502666477 0.16982054376555 127.600 > 77 79 Te 0.23868335755625 0.61400502666477 0.16982054376555 127.600 > 77 80 Te 0.73868335755625 0.61400502666477 0.16982054376555 127.600 > 77 81 As 0.02049305517221 0.19911757088384 0.57585051217685 74.922 > 81 82 As 0.52049305517221 0.19911757088384 0.57585051217685 74.922 > 81 83 As 0.02049305517221 0.69911757088384 0.57585051217685 74.922 > 81 84 As 0.52049305517221 0.69911757088384 0.57585051217685 74.922 > 81 85 As 0.02049305517221 0.05088242911616 0.07585051217685 74.922 > 85 86 As 0.52049305517221 0.05088242911616 0.07585051217685 74.922 > 85 87 As 0.02049305517221 0.55088242911616 0.07585051217685 74.922 > 85 88 As 0.52049305517221 0.55088242911616 0.07585051217685 74.922 > 85 89 As 0.47950694482779 0.44911757088384 0.92414948782315 74.922 > 89 90 As 0.97950694482779 0.44911757088384 0.92414948782315 74.922 > 89 91 As 0.47950694482779 0.94911757088384 0.92414948782315 74.922 > 89 92 As 0.97950694482779 0.94911757088384 0.92414948782315 74.922 > 89 93 As 0.47950694482779 0.30088242911616 0.42414948782315 74.922 > 93 94 As 0.97950694482779 0.30088242911616 0.42414948782315 74.922 > 93 95 As 0.47950694482779 0.80088242911616 0.42414948782315 74.922 > 93 96 As 0.97950694482779 0.80088242911616 0.42414948782315 74.922 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.7605580 0.0000000 3.5057777 0.0000000 9.3764273 0.0000000 3.5057805 0.0000000 7.4960629 -------------------------- Born effective charges -------------------------- 1 Cs 1.3655391 -0.0111280 -0.0560327 -0.0437020 1.4925659 0.3893518 0.0016778 -0.0585374 1.4283902 2 Cs 1.3655391 -0.0111280 -0.0560327 -0.0437020 1.4925659 0.3893518 0.0016778 -0.0585374 1.4283902 3 Cs 1.3756130 0.0083445 -0.2313742 0.1084243 1.1734958 -0.1171899 -0.0453788 0.0783879 1.3649702 4 Cs 1.3756130 -0.0083445 -0.2313742 -0.1084243 1.1734958 0.1171899 -0.0453788 -0.0783879 1.3649702 5 Cs 1.3756130 0.0083445 -0.2313742 0.1084243 1.1734958 -0.1171899 -0.0453788 0.0783879 1.3649702 6 Cs 1.3655391 0.0111280 -0.0560327 0.0437020 1.4925659 -0.3893518 0.0016778 0.0585374 1.4283902 7 Cs 1.3655391 0.0111280 -0.0560327 0.0437020 1.4925659 -0.3893518 0.0016778 0.0585374 1.4283902 8 Cs 1.3756130 -0.0083445 -0.2313742 -0.1084243 1.1734958 0.1171899 -0.0453788 -0.0783879 1.3649702 9 Te -1.3364102 0.0320418 -0.7973427 0.3098391 -2.4753968 -0.6609626 -0.2388071 -0.6455227 -1.6877014 10 Te -0.6512586 0.5008873 -0.5347784 -0.1070327 -0.2533407 0.7423767 -0.2572503 0.8188015 -1.0919994 11 Te -1.3364102 -0.0320418 -0.7973427 -0.3098391 -2.4753968 0.6609626 -0.2388071 0.6455227 -1.6877014 12 Te -1.3364102 0.0320418 -0.7973427 0.3098391 -2.4753968 -0.6609626 -0.2388071 -0.6455227 -1.6877014 13 Te -1.3364102 -0.0320418 -0.7973427 -0.3098391 -2.4753968 0.6609626 -0.2388071 0.6455227 -1.6877014 14 Te -0.6512586 -0.5008873 -0.5347784 0.1070327 -0.2533407 -0.7423767 -0.2572503 -0.8188015 -1.0919994 15 Te -0.6512586 -0.5008873 -0.5347784 0.1070327 -0.2533407 -0.7423767 -0.2572503 -0.8188015 -1.0919994 16 Te -1.4206997 -0.6246604 0.2378063 -0.2876677 -0.3250909 -0.6992963 -0.0905295 -0.5583995 -0.7640374 17 Te -1.4206997 -0.6246604 0.2378063 -0.2876677 -0.3250909 -0.6992963 -0.0905295 -0.5583995 -0.7640374 18 Te -1.4206997 0.6246604 0.2378063 0.2876677 -0.3250909 0.6992963 -0.0905295 0.5583995 -0.7640374 19 Te -0.6512586 0.5008873 -0.5347784 -0.1070327 -0.2533407 0.7423767 -0.2572503 0.8188015 -1.0919994 20 Te -1.4206997 0.6246604 0.2378063 0.2876677 -0.3250909 0.6992963 -0.0905295 0.5583995 -0.7640374 21 As 0.6672164 -0.1415675 1.3817217 -0.1750305 0.3877667 0.2685996 0.6302879 0.4124973 0.7503779 22 As 0.6672164 0.1415675 1.3817217 0.1750305 0.3877667 -0.2685996 0.6302879 -0.4124973 0.7503779 23 As 0.6672164 0.1415675 1.3817217 0.1750305 0.3877667 -0.2685996 0.6302879 -0.4124973 0.7503779 24 As 0.6672164 -0.1415675 1.3817217 -0.1750305 0.3877667 0.2685996 0.6302879 0.4124973 0.7503779 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zzz) -0.00000002 (zzz) -0.00000002 (zzz) 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 ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 283, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/39) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.699 ( 0.000 0.000 0.000) 0.000 0.722 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.948 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.581 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.385 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 8.108 ( 0.000 0.000 0.000) 0.000 8.112 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/39) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 8.127 0.000 7.136) 10.815 0.296 ( 12.313 0.000 5.166) 13.353 0.497 ( 17.879 0.000 10.176) 20.572 0.707 ( -0.531 0.000 -3.927) 3.963 0.707 ( 1.806 0.000 0.036) 1.807 0.732 ( -2.675 0.000 1.496) 3.065 0.747 ( -0.083 0.000 0.975) 0.978 0.810 ( -2.088 0.000 0.185) 2.096 0.912 ( -4.610 0.000 0.033) 4.610 0.937 ( 3.618 0.000 0.843) 3.715 0.940 ( -4.158 0.000 1.044) 4.287 0.959 ( -7.695 0.000 -4.782) 9.060 0.980 ( -1.589 0.000 -2.405) 2.883 1.020 ( 2.680 0.000 -1.721) 3.185 1.084 ( -2.176 0.000 -3.519) 4.138 1.122 ( -1.480 0.000 1.064) 1.823 1.122 ( 2.155 0.000 0.507) 2.214 1.141 ( -1.042 0.000 1.822) 2.099 1.206 ( -1.883 0.000 -0.506) 1.950 1.216 ( 1.940 0.000 4.073) 4.512 1.231 ( -6.316 0.000 -2.365) 6.745 1.275 ( -0.928 0.000 -1.887) 2.103 1.336 ( 4.591 0.000 -0.438) 4.612 1.384 ( -1.044 0.000 -0.019) 1.044 1.388 ( 0.888 0.000 2.198) 2.371 1.480 ( 1.711 0.000 2.224) 2.806 1.488 ( -0.947 0.000 -1.946) 2.164 1.510 ( 1.295 0.000 1.447) 1.942 1.520 ( 1.346 0.000 -0.562) 1.458 1.526 ( -2.289 0.000 -2.199) 3.174 1.555 ( 1.539 0.000 -2.100) 2.604 1.606 ( 1.219 0.000 1.599) 2.011 1.619 ( -1.925 0.000 -4.324) 4.734 1.646 ( 1.542 0.000 -2.072) 2.583 1.658 ( -3.968 0.000 -1.189) 4.142 1.701 ( -2.287 0.000 4.952) 5.454 1.742 ( -2.204 0.000 -2.953) 3.685 1.785 ( -1.213 0.000 -0.251) 1.239 1.838 ( 0.645 0.000 3.296) 3.358 1.841 ( -1.226 0.000 -2.769) 3.029 1.956 ( 0.545 0.000 -1.366) 1.471 2.000 ( 1.216 0.000 0.694) 1.400 2.029 ( 2.772 0.000 3.029) 4.106 2.045 ( 3.878 0.000 0.728) 3.946 2.051 ( 4.983 0.000 -2.379) 5.522 2.161 ( -1.620 0.000 0.655) 1.748 2.171 ( 1.524 0.000 4.744) 4.982 2.211 ( -2.676 0.000 -0.837) 2.804 2.263 ( -0.130 0.000 3.238) 3.241 2.334 ( -0.298 0.000 0.952) 0.997 2.385 ( 0.886 0.000 0.428) 0.984 2.426 ( -1.437 0.000 -1.639) 2.180 2.456 ( 0.323 0.000 -1.032) 1.082 2.534 ( -0.509 0.000 -3.910) 3.943 2.623 ( 2.876 0.000 2.413) 3.754 2.758 ( -4.299 0.000 -2.090) 4.780 2.975 ( 3.297 0.000 1.653) 3.688 3.030 ( -3.375 0.000 -1.977) 3.911 4.251 ( 0.413 0.000 0.277) 0.498 4.277 ( -0.745 0.000 -0.456) 0.874 4.526 ( 4.185 0.000 2.831) 5.053 4.604 ( -5.645 0.000 -3.025) 6.405 4.751 ( 1.451 0.000 0.902) 1.709 4.763 ( -1.054 0.000 -0.712) 1.272 4.945 ( 4.265 0.000 2.582) 4.986 4.990 ( -3.364 0.000 -2.181) 4.009 6.168 ( 0.228 0.000 0.060) 0.235 6.214 ( -0.085 0.000 -0.146) 0.169 6.408 ( -0.647 0.000 0.921) 1.126 6.516 ( -0.359 0.000 0.038) 0.361 8.112 ( -0.076 0.000 0.099) 0.125 8.115 ( 0.418 0.000 0.408) 0.584 ======================= Grid point 2 (3/39) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 8.724 0.000 5.945) 10.557 0.541 ( 7.917 0.000 2.414) 8.277 0.628 ( -2.414 0.000 -0.833) 2.553 0.650 ( -5.183 0.000 -1.947) 5.537 0.669 ( -5.820 0.000 -4.677) 7.466 0.714 ( -2.973 0.000 1.454) 3.310 0.769 ( 1.138 0.000 1.855) 2.177 0.792 ( -0.916 0.000 -0.254) 0.950 0.805 ( -0.663 0.000 -2.860) 2.936 0.886 ( 0.432 0.000 2.177) 2.220 0.933 ( -0.390 0.000 -1.470) 1.521 0.997 ( 1.844 0.000 -1.879) 2.633 0.998 ( 7.357 0.000 4.486) 8.617 1.050 ( 0.127 0.000 0.160) 0.204 1.066 ( 3.666 0.000 0.879) 3.770 1.084 ( -1.866 0.000 -1.573) 2.441 1.112 ( -4.568 0.000 1.215) 4.727 1.142 ( 0.742 0.000 -0.321) 0.808 1.187 ( 1.988 0.000 0.978) 2.216 1.201 ( 0.754 0.000 0.245) 0.793 1.246 ( -0.074 0.000 0.387) 0.394 1.278 ( -1.615 0.000 0.590) 1.719 1.326 ( -2.626 0.000 -2.839) 3.868 1.353 ( -0.259 0.000 1.930) 1.947 1.420 ( 0.034 0.000 0.631) 0.632 1.435 ( -2.660 0.000 -1.662) 3.137 1.492 ( -1.278 0.000 -3.302) 3.540 1.496 ( -0.146 0.000 1.876) 1.882 1.520 ( -0.842 0.000 -0.201) 0.866 1.526 ( 0.708 0.000 -1.315) 1.494 1.539 ( 0.658 0.000 -0.326) 0.735 1.585 ( -1.395 0.000 -1.596) 2.119 1.599 ( 1.334 0.000 0.668) 1.492 1.631 ( 0.580 0.000 0.041) 0.582 1.667 ( 1.067 0.000 0.139) 1.076 1.688 ( -1.352 0.000 -1.171) 1.788 1.717 ( -0.651 0.000 4.196) 4.246 1.762 ( -0.681 0.000 -0.413) 0.796 1.783 ( -1.276 0.000 -3.396) 3.628 1.879 ( 0.280 0.000 2.235) 2.253 1.936 ( -0.332 0.000 -2.346) 2.369 2.023 ( 0.564 0.000 0.311) 0.644 2.078 ( 0.247 0.000 -0.301) 0.389 2.085 ( 1.479 0.000 0.218) 1.495 2.134 ( 3.263 0.000 -0.024) 3.263 2.151 ( -1.688 0.000 1.407) 2.197 2.164 ( 0.366 0.000 -1.371) 1.419 2.249 ( 1.357 0.000 3.203) 3.479 2.311 ( 1.222 0.000 2.495) 2.778 2.322 ( -1.324 0.000 0.481) 1.408 2.388 ( -0.747 0.000 -1.079) 1.313 2.405 ( 0.579 0.000 0.071) 0.583 2.453 ( 0.456 0.000 -0.864) 0.977 2.481 ( -0.967 0.000 -2.238) 2.438 2.675 ( -2.288 0.000 -0.881) 2.452 2.723 ( 3.944 0.000 2.745) 4.806 2.924 ( -4.314 0.000 -2.610) 5.042 3.031 ( 1.175 0.000 0.713) 1.375 4.263 ( 0.360 0.000 0.277) 0.455 4.264 ( -0.201 0.000 -0.149) 0.250 4.496 ( -2.626 0.000 -1.460) 3.005 4.651 ( 4.504 0.000 2.999) 5.411 4.738 ( -0.642 0.000 -0.455) 0.787 4.784 ( 0.823 0.000 0.492) 0.958 4.883 ( -4.168 0.000 -2.701) 4.967 5.022 ( 1.655 0.000 0.989) 1.928 6.173 ( 0.143 0.000 0.039) 0.149 6.211 ( -0.045 0.000 -0.085) 0.096 6.406 ( -0.190 0.000 0.187) 0.267 6.510 ( -0.243 0.000 0.044) 0.247 8.111 ( -0.046 0.000 0.062) 0.077 8.127 ( 0.263 0.000 0.253) 0.365 ======================= Grid point 5 (4/39) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 0.000 10.969 0.000) 10.969 0.330 ( 0.000 14.469 0.000) 14.469 0.402 ( 0.000 17.302 0.000) 17.302 0.703 ( 0.000 0.346 0.000) 0.346 0.730 ( 0.000 -0.290 0.000) 0.290 0.758 ( 0.000 1.435 0.000) 1.435 0.795 ( 0.000 -1.824 0.000) 1.824 0.835 ( 0.000 0.475 0.000) 0.475 0.882 ( 0.000 0.521 0.000) 0.521 0.952 ( 0.000 -4.960 0.000) 4.960 0.966 ( 0.000 -1.245 0.000) 1.245 0.971 ( 0.000 2.029 0.000) 2.029 1.042 ( 0.000 -2.955 0.000) 2.955 1.071 ( 0.000 2.903 0.000) 2.903 1.074 ( 0.000 1.102 0.000) 1.102 1.114 ( 0.000 -2.391 0.000) 2.391 1.139 ( 0.000 0.781 0.000) 0.781 1.168 ( 0.000 0.432 0.000) 0.432 1.170 ( 0.000 -3.601 0.000) 3.601 1.239 ( 0.000 1.000 0.000) 1.000 1.251 ( 0.000 -0.555 0.000) 0.555 1.286 ( 0.000 1.048 0.000) 1.048 1.306 ( 0.000 -2.123 0.000) 2.123 1.365 ( 0.000 -3.426 0.000) 3.426 1.365 ( 0.000 0.059 0.000) 0.059 1.427 ( 0.000 -3.369 0.000) 3.369 1.428 ( 0.000 0.405 0.000) 0.405 1.461 ( 0.000 -2.433 0.000) 2.433 1.525 ( 0.000 1.252 0.000) 1.252 1.584 ( 0.000 3.660 0.000) 3.660 1.595 ( 0.000 -0.763 0.000) 0.763 1.622 ( 0.000 -0.161 0.000) 0.161 1.653 ( 0.000 -1.234 0.000) 1.234 1.669 ( 0.000 -1.733 0.000) 1.733 1.697 ( 0.000 0.290 0.000) 0.290 1.729 ( 0.000 2.304 0.000) 2.304 1.774 ( 0.000 -0.044 0.000) 0.044 1.782 ( 0.000 -0.409 0.000) 0.409 1.823 ( 0.000 -1.445 0.000) 1.445 1.867 ( 0.000 -0.722 0.000) 0.722 1.951 ( 0.000 1.303 0.000) 1.303 1.962 ( 0.000 0.900 0.000) 0.900 1.980 ( 0.000 0.053 0.000) 0.053 2.052 ( 0.000 2.448 0.000) 2.448 2.064 ( 0.000 -0.287 0.000) 0.287 2.130 ( 0.000 -0.523 0.000) 0.523 2.220 ( 0.000 2.539 0.000) 2.539 2.227 ( 0.000 0.053 0.000) 0.053 2.282 ( 0.000 1.980 0.000) 1.980 2.350 ( 0.000 1.623 0.000) 1.623 2.363 ( 0.000 -0.244 0.000) 0.244 2.392 ( 0.000 -2.491 0.000) 2.491 2.449 ( 0.000 -0.765 0.000) 0.765 2.463 ( 0.000 0.324 0.000) 0.324 2.627 ( 0.000 0.135 0.000) 0.135 2.838 ( 0.000 -2.551 0.000) 2.551 2.859 ( 0.000 1.248 0.000) 1.248 3.041 ( 0.000 -2.865 0.000) 2.865 4.263 ( 0.000 1.358 0.000) 1.358 4.301 ( 0.000 1.353 0.000) 1.353 4.427 ( 0.000 -3.194 0.000) 3.194 4.594 ( 0.000 -5.846 0.000) 5.846 4.756 ( 0.000 2.102 0.000) 2.102 4.852 ( 0.000 -0.477 0.000) 0.477 4.855 ( 0.000 4.346 0.000) 4.346 5.027 ( 0.000 -0.843 0.000) 0.843 6.169 ( 0.000 0.326 0.000) 0.326 6.200 ( 0.000 -0.991 0.000) 0.991 6.424 ( 0.000 3.021 0.000) 3.021 6.554 ( 0.000 -0.418 0.000) 0.418 8.110 ( 0.000 0.138 0.000) 0.138 8.113 ( 0.000 0.082 0.000) 0.082 ======================= Grid point 6 (5/39) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 9.156 6.006 0.016) 10.950 0.343 ( 6.257 6.920 6.136) 11.166 0.634 ( 4.944 5.492 2.864) 7.925 0.674 ( 0.758 0.994 -1.366) 1.852 0.733 ( -0.376 -0.451 0.064) 0.591 0.768 ( -2.919 0.826 0.490) 3.073 0.795 ( 1.320 4.167 0.413) 4.391 0.813 ( 0.976 0.724 1.715) 2.102 0.879 ( -2.445 -0.905 0.196) 2.614 0.928 ( -0.473 -0.727 1.758) 1.960 0.935 ( -1.302 -2.398 -1.787) 3.262 0.971 ( -1.226 1.906 -1.394) 2.661 0.990 ( 0.038 -2.003 -0.968) 2.225 1.028 ( -2.404 4.106 -1.655) 5.037 1.073 ( -0.491 -0.518 -3.162) 3.241 1.093 ( -3.501 -1.800 -0.345) 3.952 1.126 ( 0.244 0.028 -0.495) 0.552 1.160 ( 0.250 1.347 3.379) 3.646 1.182 ( -1.134 -0.577 2.452) 2.763 1.228 ( -1.017 -1.778 -0.999) 2.279 1.242 ( 0.094 0.642 0.318) 0.723 1.268 ( -0.147 0.083 -1.717) 1.725 1.319 ( 1.087 -0.154 -2.189) 2.449 1.355 ( -0.104 -1.827 0.265) 1.849 1.399 ( 1.147 0.133 2.269) 2.546 1.428 ( 1.334 -2.047 0.469) 2.488 1.462 ( -0.861 -2.478 -0.007) 2.623 1.486 ( 0.796 -2.389 0.797) 2.641 1.525 ( -2.294 0.619 -2.992) 3.821 1.556 ( -0.938 0.313 -0.950) 1.372 1.575 ( -1.730 0.267 -2.343) 2.925 1.584 ( 2.795 -1.755 1.083) 3.473 1.640 ( -1.305 0.157 -1.462) 1.966 1.647 ( 1.952 0.966 -1.943) 2.919 1.680 ( -2.825 2.572 -1.966) 4.297 1.719 ( -2.244 1.535 4.135) 4.949 1.753 ( -0.883 0.397 -1.328) 1.644 1.783 ( -1.580 0.223 0.725) 1.753 1.823 ( 0.541 0.056 1.802) 1.882 1.874 ( 0.360 0.807 -0.759) 1.165 1.955 ( -0.138 0.374 -1.467) 1.520 2.012 ( 1.663 -1.313 2.251) 3.091 2.030 ( 4.175 0.126 1.368) 4.395 2.045 ( 1.599 1.915 -0.198) 2.503 2.056 ( 2.229 0.396 -2.061) 3.061 2.149 ( -0.385 -0.177 2.169) 2.210 2.189 ( -1.202 0.891 0.771) 1.683 2.222 ( -1.526 0.412 1.001) 1.871 2.283 ( 0.350 1.624 0.766) 1.829 2.345 ( -0.246 0.127 -0.145) 0.313 2.374 ( -0.326 -0.116 0.248) 0.426 2.397 ( 0.626 -1.534 -0.090) 1.659 2.457 ( 1.054 0.221 -0.575) 1.221 2.510 ( 0.948 -1.520 -1.424) 2.288 2.642 ( 2.642 1.481 1.758) 3.502 2.749 ( -3.859 -0.685 -2.468) 4.632 2.947 ( 3.106 -1.821 2.149) 4.193 3.005 ( -2.898 -2.304 -1.673) 4.062 4.268 ( 0.273 1.544 0.143) 1.575 4.288 ( -0.524 1.089 -0.330) 1.253 4.481 ( 3.730 -3.504 2.404) 5.655 4.537 ( -3.742 -4.760 -2.238) 6.455 4.779 ( 1.451 2.147 1.004) 2.779 4.802 ( -1.710 2.308 -0.948) 3.025 4.943 ( 3.719 0.016 2.308) 4.377 4.985 ( -3.160 -0.529 -1.967) 3.760 6.170 ( 0.144 0.244 0.067) 0.291 6.200 ( -0.120 -0.959 0.034) 0.967 6.435 ( 0.233 2.481 0.570) 2.556 6.532 ( -0.960 0.640 -0.366) 1.210 8.111 ( 0.009 -0.002 0.030) 0.031 8.116 ( 0.240 0.038 0.257) 0.354 ======================= Grid point 7 (6/39) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 7.502 3.040 5.065) 9.548 0.560 ( 9.376 0.594 4.457) 10.399 0.609 ( 0.371 0.896 -1.041) 1.423 0.673 ( -2.788 -0.245 -2.759) 3.930 0.704 ( -2.730 2.031 -0.657) 3.466 0.716 ( -4.286 1.535 -1.510) 4.797 0.800 ( -0.579 3.904 1.945) 4.399 0.805 ( -0.627 0.454 -1.144) 1.381 0.850 ( -4.103 2.424 -2.385) 5.328 0.866 ( -0.327 -1.335 0.402) 1.432 0.931 ( -0.170 -0.269 0.387) 0.501 0.982 ( -0.353 -3.090 -0.586) 3.165 1.005 ( 3.012 -0.066 0.181) 3.019 1.014 ( 1.147 1.708 -2.166) 2.988 1.058 ( -1.803 0.430 2.660) 3.242 1.081 ( 1.665 -1.282 2.481) 3.251 1.146 ( 2.625 1.537 -1.196) 3.269 1.154 ( -2.643 -1.766 -0.479) 3.214 1.180 ( 1.185 -0.832 1.353) 1.982 1.224 ( 0.690 3.368 -0.144) 3.441 1.243 ( -0.616 0.570 1.473) 1.695 1.284 ( 0.559 -0.737 -0.100) 0.930 1.298 ( -0.826 -0.810 -1.882) 2.210 1.346 ( 0.205 -0.798 0.030) 0.825 1.402 ( -1.284 -2.013 -1.961) 3.089 1.412 ( -0.897 0.112 0.353) 0.970 1.455 ( -1.153 -2.874 -0.996) 3.253 1.493 ( 0.100 -1.623 2.065) 2.629 1.508 ( 0.724 0.010 1.416) 1.591 1.519 ( -0.787 -0.752 -1.019) 1.491 1.562 ( -1.670 1.123 -0.441) 2.061 1.575 ( -0.462 0.341 -1.829) 1.917 1.600 ( -0.909 0.118 -1.976) 2.178 1.647 ( 0.762 -1.251 0.380) 1.513 1.666 ( 1.143 2.403 -0.879) 2.803 1.713 ( -0.780 1.737 0.289) 1.926 1.752 ( -0.567 2.182 1.185) 2.547 1.771 ( 0.228 1.461 1.990) 2.479 1.812 ( -0.938 1.899 -1.946) 2.876 1.887 ( 0.177 0.264 1.296) 1.335 1.933 ( -0.105 0.027 -1.908) 1.911 2.054 ( 0.541 -1.678 1.345) 2.218 2.063 ( 0.504 2.427 0.204) 2.488 2.087 ( 2.207 -1.669 -2.545) 3.760 2.092 ( 0.354 -0.783 1.271) 1.535 2.156 ( -0.719 0.446 1.070) 1.364 2.187 ( 1.298 1.314 -0.298) 1.871 2.238 ( 0.414 -1.505 2.235) 2.726 2.292 ( -0.594 -1.146 -0.151) 1.299 2.348 ( 0.162 1.479 0.401) 1.541 2.369 ( 0.645 -0.827 0.699) 1.260 2.413 ( 0.259 0.830 0.606) 1.060 2.466 ( 0.104 0.640 -0.927) 1.131 2.478 ( -0.572 -0.084 -1.917) 2.003 2.668 ( -1.871 -0.044 -1.131) 2.186 2.748 ( 4.451 1.799 3.102) 5.716 2.904 ( -4.490 -1.640 -2.740) 5.509 3.004 ( 1.085 -2.360 0.753) 2.705 4.263 ( -0.284 0.667 -0.166) 0.744 4.297 ( 0.688 2.351 0.393) 2.481 4.451 ( -2.252 -3.503 -1.334) 4.372 4.585 ( 3.290 -4.783 2.063) 6.161 4.764 ( -0.881 1.965 -0.537) 2.219 4.822 ( 1.562 1.944 1.140) 2.742 4.888 ( -3.808 0.830 -2.456) 4.607 5.012 ( 1.490 -0.909 0.942) 1.983 6.175 ( 0.137 0.162 0.075) 0.225 6.197 ( -0.093 -0.881 -0.038) 0.887 6.441 ( 0.023 2.685 0.165) 2.690 6.519 ( -0.305 0.612 -0.056) 0.686 8.111 ( -0.025 -0.010 0.043) 0.051 8.124 ( 0.182 -0.259 0.137) 0.345 ======================= Grid point 10 (7/39) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 9.967 0.000) 9.967 0.599 ( 0.000 9.520 0.000) 9.520 0.613 ( 0.000 -0.777 0.000) 0.777 0.703 ( 0.000 -2.165 0.000) 2.165 0.717 ( 0.000 1.719 0.000) 1.719 0.783 ( 0.000 1.176 0.000) 1.176 0.803 ( 0.000 -5.048 0.000) 5.048 0.853 ( 0.000 -2.463 0.000) 2.463 0.898 ( 0.000 1.145 0.000) 1.145 0.910 ( 0.000 8.319 0.000) 8.319 0.926 ( 0.000 0.641 0.000) 0.641 0.963 ( 0.000 1.650 0.000) 1.650 1.018 ( 0.000 -0.461 0.000) 0.461 1.040 ( 0.000 -2.885 0.000) 2.885 1.079 ( 0.000 -1.892 0.000) 1.892 1.120 ( 0.000 2.610 0.000) 2.610 1.142 ( 0.000 -0.306 0.000) 0.306 1.159 ( 0.000 0.783 0.000) 0.783 1.196 ( 0.000 1.269 0.000) 1.269 1.203 ( 0.000 -5.440 0.000) 5.440 1.217 ( 0.000 -1.288 0.000) 1.288 1.286 ( 0.000 1.097 0.000) 1.097 1.299 ( 0.000 -7.452 0.000) 7.452 1.311 ( 0.000 -0.942 0.000) 0.942 1.329 ( 0.000 1.756 0.000) 1.756 1.366 ( 0.000 -1.015 0.000) 1.015 1.429 ( 0.000 -0.307 0.000) 0.307 1.432 ( 0.000 -1.044 0.000) 1.044 1.516 ( 0.000 2.002 0.000) 2.002 1.596 ( 0.000 -3.711 0.000) 3.711 1.617 ( 0.000 0.613 0.000) 0.613 1.623 ( 0.000 2.901 0.000) 2.901 1.642 ( 0.000 -1.227 0.000) 1.227 1.653 ( 0.000 1.061 0.000) 1.061 1.708 ( 0.000 0.809 0.000) 0.809 1.750 ( 0.000 -2.459 0.000) 2.459 1.781 ( 0.000 0.959 0.000) 0.959 1.783 ( 0.000 0.164 0.000) 0.164 1.793 ( 0.000 0.868 0.000) 0.868 1.840 ( 0.000 -1.950 0.000) 1.950 1.966 ( 0.000 0.257 0.000) 0.257 1.970 ( 0.000 -0.314 0.000) 0.314 2.018 ( 0.000 3.622 0.000) 3.622 2.067 ( 0.000 -0.346 0.000) 0.346 2.096 ( 0.000 1.457 0.000) 1.457 2.122 ( 0.000 -0.850 0.000) 0.850 2.236 ( 0.000 0.524 0.000) 0.524 2.243 ( 0.000 -0.256 0.000) 0.256 2.305 ( 0.000 0.687 0.000) 0.687 2.333 ( 0.000 -2.214 0.000) 2.214 2.388 ( 0.000 1.355 0.000) 1.355 2.391 ( 0.000 1.655 0.000) 1.655 2.438 ( 0.000 0.097 0.000) 0.097 2.457 ( 0.000 -0.906 0.000) 0.906 2.661 ( 0.000 3.406 0.000) 3.406 2.757 ( 0.000 -4.730 0.000) 4.730 2.898 ( 0.000 2.452 0.000) 2.452 2.965 ( 0.000 -3.665 0.000) 3.665 4.297 ( 0.000 1.954 0.000) 1.954 4.353 ( 0.000 -3.238 0.000) 3.238 4.360 ( 0.000 4.100 0.000) 4.100 4.468 ( 0.000 -5.663 0.000) 5.663 4.802 ( 0.000 1.926 0.000) 1.926 4.835 ( 0.000 -1.115 0.000) 1.115 4.938 ( 0.000 3.333 0.000) 3.333 4.996 ( 0.000 -2.030 0.000) 2.030 6.176 ( 0.000 0.303 0.000) 0.303 6.184 ( 0.000 -0.490 0.000) 0.490 6.491 ( 0.000 2.771 0.000) 2.771 6.536 ( 0.000 -1.389 0.000) 1.389 8.113 ( 0.000 0.126 0.000) 0.126 8.114 ( 0.000 0.011 0.000) 0.011 ======================= Grid point 11 (8/39) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -0.063 9.825 -5.549) 11.284 0.519 ( 2.453 8.248 3.833) 9.420 0.644 ( -2.474 -2.414 -4.301) 5.518 0.697 ( 0.987 -1.806 -1.331) 2.451 0.706 ( 0.190 -3.670 3.179) 4.859 0.747 ( -2.079 -2.649 -2.318) 4.088 0.781 ( -0.476 0.465 1.911) 2.024 0.809 ( -0.076 -2.796 1.301) 3.084 0.894 ( -0.664 4.009 -0.016) 4.063 0.932 ( -0.649 0.479 1.913) 2.076 0.945 ( -0.739 -0.383 0.675) 1.072 1.005 ( 0.907 1.533 -0.601) 1.880 1.031 ( -1.471 -2.192 2.149) 3.404 1.061 ( -0.419 -0.047 -2.204) 2.244 1.071 ( 0.512 6.197 -0.517) 6.239 1.115 ( 0.120 3.011 0.057) 3.014 1.124 ( -0.477 0.241 -0.257) 0.593 1.155 ( -0.955 -0.730 -1.460) 1.892 1.179 ( -0.322 1.584 2.702) 3.148 1.207 ( 1.200 -1.872 -1.373) 2.613 1.237 ( 0.597 -0.378 0.932) 1.170 1.265 ( -0.210 -2.046 -0.321) 2.082 1.316 ( 1.285 -0.799 1.043) 1.838 1.332 ( -0.150 1.310 0.698) 1.492 1.363 ( 1.460 -3.440 0.941) 3.853 1.403 ( 0.692 -3.067 -0.581) 3.197 1.431 ( 0.240 -0.117 -0.090) 0.281 1.442 ( 0.852 -0.119 1.231) 1.501 1.495 ( 0.098 -0.885 -1.350) 1.617 1.525 ( -2.458 -1.620 -2.981) 4.190 1.578 ( -1.628 0.977 -0.313) 1.924 1.585 ( -1.527 0.570 -2.432) 2.927 1.658 ( 0.218 1.020 -0.602) 1.204 1.677 ( 2.453 0.523 0.396) 2.539 1.706 ( -1.107 0.362 -1.688) 2.051 1.732 ( 0.693 -1.155 -2.138) 2.527 1.771 ( -1.716 1.938 3.897) 4.678 1.794 ( -1.586 0.157 1.870) 2.457 1.830 ( 1.305 0.478 2.132) 2.545 1.856 ( 1.168 -1.858 0.460) 2.242 1.971 ( -0.585 0.945 -0.719) 1.324 1.988 ( 0.537 -0.737 1.121) 1.445 2.056 ( 3.261 1.614 1.465) 3.923 2.068 ( 0.247 0.812 -1.065) 1.362 2.076 ( 0.744 1.235 -1.356) 1.980 2.134 ( 0.498 -2.157 0.773) 2.345 2.210 ( -2.006 0.559 0.020) 2.083 2.214 ( -2.106 -0.424 -0.072) 2.150 2.307 ( 0.338 0.551 0.466) 0.797 2.321 ( -0.503 -1.096 -1.061) 1.606 2.398 ( 0.776 1.489 0.134) 1.684 2.404 ( 0.860 1.091 0.410) 1.449 2.461 ( 1.632 0.260 0.113) 1.657 2.479 ( 1.132 -1.302 -0.492) 1.794 2.683 ( 2.159 2.232 1.068) 3.284 2.727 ( -1.448 -1.537 -1.465) 2.570 2.919 ( 0.932 -0.280 1.022) 1.411 2.946 ( -1.673 -2.581 -0.868) 3.196 4.314 ( 1.044 2.454 0.563) 2.726 4.326 ( -1.084 2.152 -0.748) 2.523 4.405 ( 2.702 -2.798 1.594) 4.204 4.433 ( -2.133 -4.415 -1.449) 5.113 4.822 ( 1.068 1.521 0.812) 2.028 4.835 ( -0.648 0.495 -0.246) 0.852 4.950 ( 1.052 0.649 0.831) 1.489 4.969 ( -1.978 -0.920 -1.058) 2.425 6.176 ( 0.005 0.281 0.073) 0.290 6.184 ( -0.055 -0.489 0.076) 0.498 6.494 ( 0.147 2.470 0.158) 2.479 6.530 ( -0.349 -0.883 -0.136) 0.959 8.113 ( 0.015 0.134 -0.082) 0.158 8.116 ( 0.084 -0.111 0.018) 0.140 ======================= Grid point 12 (9/39) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 7.187 2.484 2.341) 7.956 0.597 ( 1.668 1.121 -0.590) 2.095 0.628 ( 4.196 1.134 1.668) 4.655 0.688 ( 0.994 2.177 -0.455) 2.436 0.706 ( -1.325 -1.909 -1.642) 2.845 0.747 ( -0.693 -4.719 1.827) 5.108 0.770 ( -2.395 1.983 -0.143) 3.113 0.798 ( -2.054 -0.993 -0.478) 2.331 0.910 ( -2.012 4.610 1.692) 5.307 0.928 ( -0.019 1.454 1.490) 2.082 0.949 ( 0.368 -0.452 0.311) 0.661 0.970 ( -2.443 3.153 -2.231) 4.570 1.015 ( -0.549 -1.810 1.274) 2.281 1.026 ( 0.550 1.158 0.585) 1.409 1.045 ( 0.271 0.104 -1.536) 1.563 1.076 ( -1.251 0.141 -0.676) 1.429 1.119 ( -0.741 -1.273 -1.559) 2.144 1.137 ( -0.436 -1.778 -0.695) 1.958 1.161 ( -2.704 -0.281 -0.068) 2.719 1.191 ( -0.565 -2.700 -1.332) 3.063 1.271 ( 0.052 0.091 0.932) 0.937 1.297 ( 1.685 0.234 0.336) 1.734 1.326 ( 0.566 0.689 -0.080) 0.895 1.353 ( 0.196 0.495 0.932) 1.073 1.364 ( 0.762 -0.081 -1.434) 1.626 1.398 ( 1.052 0.822 -1.377) 1.917 1.425 ( -0.790 0.324 -1.577) 1.793 1.475 ( 1.301 -1.750 0.355) 2.210 1.483 ( 0.264 -0.619 1.703) 1.831 1.505 ( 0.187 -0.582 1.641) 1.751 1.570 ( -0.305 0.043 2.136) 2.158 1.585 ( 0.038 -1.369 1.446) 1.992 1.606 ( -2.646 1.840 -4.012) 5.146 1.630 ( -1.717 -0.331 -2.487) 3.041 1.732 ( 2.504 3.298 -1.336) 4.352 1.756 ( 1.047 1.919 1.105) 2.450 1.777 ( -0.236 0.280 0.139) 0.391 1.801 ( 0.035 -0.408 2.568) 2.600 1.842 ( -1.094 1.066 0.147) 1.534 1.872 ( -0.301 -1.538 0.710) 1.720 1.947 ( -0.291 1.528 -0.919) 1.806 1.998 ( -0.164 -3.013 0.598) 3.077 2.073 ( 1.869 1.802 -0.901) 2.748 2.092 ( 0.702 0.688 -0.298) 1.027 2.110 ( 0.123 0.789 0.385) 0.886 2.160 ( 1.014 -1.730 0.771) 2.148 2.179 ( -0.782 -1.573 0.273) 1.778 2.193 ( -0.338 -1.169 0.514) 1.321 2.296 ( -0.803 1.629 -0.751) 1.966 2.329 ( 0.680 -1.284 0.965) 1.744 2.411 ( 0.395 1.965 -0.351) 2.035 2.427 ( 1.177 0.188 0.927) 1.510 2.468 ( -0.835 0.177 -1.552) 1.771 2.480 ( 0.364 -0.316 -0.298) 0.567 2.697 ( -0.371 2.846 -0.517) 2.916 2.761 ( 3.409 -1.767 1.992) 4.326 2.885 ( -2.915 1.041 -1.608) 3.488 2.940 ( 0.317 -3.243 0.385) 3.281 4.295 ( -0.669 2.319 -0.452) 2.456 4.350 ( 0.965 -0.424 0.522) 1.176 4.385 ( -1.064 0.761 -0.704) 1.486 4.475 ( 2.126 -5.135 1.230) 5.693 4.805 ( -1.098 1.647 -0.601) 2.069 4.832 ( -0.616 -0.724 -0.256) 0.984 4.931 ( -0.612 2.633 -0.283) 2.718 4.982 ( 0.851 -1.940 0.641) 2.213 6.178 ( 0.060 0.169 0.081) 0.197 6.183 ( -0.046 -0.388 0.027) 0.392 6.497 ( 0.071 2.156 0.080) 2.159 6.524 ( -0.145 -0.363 -0.042) 0.394 8.112 ( 0.003 0.133 -0.020) 0.135 8.117 ( 0.058 -0.296 -0.019) 0.303 ======================= Grid point 25 (10/39) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 2.640 0.000 10.385) 10.715 0.265 ( 6.453 0.000 12.741) 14.282 0.414 ( -0.598 0.000 19.274) 19.284 0.673 ( -0.277 0.000 -1.113) 1.147 0.684 ( -1.655 0.000 -4.574) 4.864 0.764 ( 0.929 0.000 -0.110) 0.935 0.772 ( 0.683 0.000 2.243) 2.345 0.826 ( 0.663 0.000 -0.984) 1.187 0.877 ( 0.731 0.000 0.308) 0.793 0.915 ( 2.919 0.000 -4.055) 4.996 0.956 ( 1.186 0.000 -1.247) 1.721 0.982 ( -2.884 0.000 -0.976) 3.045 1.038 ( -0.279 0.000 0.630) 0.689 1.052 ( -3.121 0.000 2.387) 3.930 1.090 ( 1.909 0.000 0.500) 1.973 1.102 ( -4.977 0.000 -6.394) 8.103 1.155 ( -0.736 0.000 0.980) 1.225 1.204 ( 2.504 0.000 3.329) 4.166 1.214 ( 0.865 0.000 0.106) 0.871 1.220 ( -0.368 0.000 -2.170) 2.201 1.246 ( -0.447 0.000 0.253) 0.514 1.267 ( -0.393 0.000 -1.304) 1.362 1.300 ( -3.881 0.000 -2.892) 4.840 1.377 ( 1.762 0.000 -2.990) 3.470 1.414 ( 0.282 0.000 1.442) 1.469 1.443 ( 1.456 0.000 1.503) 2.092 1.473 ( 2.923 0.000 0.073) 2.924 1.492 ( 1.083 0.000 -1.783) 2.086 1.507 ( 0.117 0.000 1.289) 1.294 1.525 ( -3.929 0.000 0.253) 3.937 1.542 ( -1.335 0.000 -1.064) 1.707 1.593 ( 1.409 0.000 -1.236) 1.874 1.633 ( 0.347 0.000 2.557) 2.580 1.648 ( -4.228 0.000 -0.911) 4.325 1.686 ( -0.636 0.000 -2.106) 2.200 1.715 ( 0.808 0.000 -3.159) 3.261 1.753 ( -0.002 0.000 2.050) 2.050 1.812 ( -0.575 0.000 -0.076) 0.580 1.862 ( -0.131 0.000 1.561) 1.567 1.872 ( -2.919 0.000 0.664) 2.994 1.938 ( 0.724 0.000 -1.417) 1.592 1.948 ( 2.401 0.000 -2.893) 3.760 1.991 ( 1.320 0.000 1.642) 2.107 2.012 ( 1.325 0.000 1.320) 1.870 2.017 ( -0.731 0.000 2.705) 2.802 2.174 ( 0.122 0.000 -0.806) 0.815 2.183 ( 1.757 0.000 3.623) 4.027 2.239 ( -1.027 0.000 -0.399) 1.101 2.341 ( 0.463 0.000 1.247) 1.330 2.363 ( -3.098 0.000 -0.374) 3.121 2.406 ( -7.089 0.000 0.605) 7.115 2.428 ( -0.538 0.000 -1.884) 1.959 2.448 ( -0.876 0.000 -1.149) 1.445 2.450 ( 5.872 0.000 -2.088) 6.232 2.607 ( 1.494 0.000 2.248) 2.700 2.797 ( -3.083 0.000 -3.037) 4.327 2.921 ( 4.632 0.000 2.888) 5.459 3.061 ( -1.536 0.000 -1.194) 1.946 4.249 ( 0.106 0.000 0.267) 0.287 4.284 ( -0.442 0.000 -0.492) 0.662 4.486 ( 2.469 0.000 1.825) 3.070 4.670 ( -3.765 0.000 -2.868) 4.733 4.739 ( 0.536 0.000 0.422) 0.682 4.775 ( -0.734 0.000 -0.379) 0.826 4.886 ( 4.302 0.000 2.424) 4.939 5.023 ( -1.826 0.000 -1.192) 2.181 6.169 ( -0.145 0.000 0.417) 0.442 6.210 ( 0.088 0.000 -0.499) 0.506 6.437 ( -0.239 0.000 0.739) 0.777 6.510 ( 0.545 0.000 -0.910) 1.061 8.112 ( 0.319 0.000 0.285) 0.428 8.115 ( -0.052 0.000 0.212) 0.218 ======================= Grid point 26 (11/39) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 1.982 0.000 9.019) 9.235 0.430 ( 7.784 0.000 6.899) 10.401 0.615 ( -0.401 0.000 -3.719) 3.741 0.702 ( 2.943 0.000 0.170) 2.948 0.721 ( 4.082 0.000 6.929) 8.042 0.741 ( -4.379 0.000 -0.463) 4.404 0.782 ( -1.730 0.000 -8.643) 8.814 0.807 ( -3.073 0.000 1.737) 3.529 0.813 ( -0.264 0.000 2.456) 2.470 0.873 ( -0.101 0.000 -1.300) 1.304 0.935 ( 0.424 0.000 0.176) 0.459 0.966 ( 1.231 0.000 -2.394) 2.692 0.973 ( -0.302 0.000 2.212) 2.233 1.010 ( -1.397 0.000 2.672) 3.015 1.057 ( -1.140 0.000 0.229) 1.163 1.132 ( 0.119 0.000 1.046) 1.053 1.151 ( -3.614 0.000 -0.299) 3.626 1.183 ( -1.223 0.000 -0.451) 1.304 1.191 ( 0.538 0.000 1.936) 2.009 1.206 ( -0.888 0.000 -0.036) 0.888 1.225 ( -0.347 0.000 -3.214) 3.233 1.280 ( 1.391 0.000 1.747) 2.234 1.334 ( 4.010 0.000 0.535) 4.045 1.337 ( -1.670 0.000 -4.153) 4.476 1.414 ( -0.545 0.000 -0.711) 0.896 1.467 ( 1.164 0.000 -2.844) 3.073 1.475 ( -0.603 0.000 -2.399) 2.473 1.507 ( 0.994 0.000 -1.744) 2.008 1.511 ( -1.163 0.000 0.456) 1.250 1.513 ( 1.028 0.000 -0.754) 1.275 1.541 ( -4.126 0.000 0.532) 4.160 1.545 ( 1.733 0.000 0.956) 1.979 1.612 ( -3.270 0.000 -2.912) 4.379 1.628 ( 1.931 0.000 1.716) 2.583 1.679 ( 0.187 0.000 3.212) 3.218 1.700 ( -0.373 0.000 -0.821) 0.902 1.761 ( -1.188 0.000 2.074) 2.390 1.776 ( -1.771 0.000 -0.752) 1.924 1.819 ( -2.718 0.000 0.439) 2.753 1.888 ( 0.690 0.000 0.089) 0.696 1.923 ( -0.362 0.000 -0.391) 0.533 1.997 ( 4.854 0.000 -2.349) 5.392 2.033 ( 0.375 0.000 2.165) 2.197 2.046 ( 1.752 0.000 -0.650) 1.868 2.085 ( 3.269 0.000 2.540) 4.140 2.149 ( -0.809 0.000 -2.731) 2.848 2.198 ( -2.322 0.000 0.513) 2.378 2.260 ( 1.767 0.000 3.110) 3.576 2.336 ( -0.381 0.000 3.142) 3.165 2.360 ( -0.979 0.000 1.617) 1.890 2.392 ( -0.908 0.000 -1.530) 1.779 2.397 ( 0.192 0.000 0.508) 0.543 2.420 ( 0.593 0.000 -2.030) 2.115 2.458 ( 0.510 0.000 -3.244) 3.283 2.686 ( 3.435 0.000 3.632) 4.999 2.708 ( -2.848 0.000 -2.751) 3.960 2.982 ( -4.406 0.000 -2.714) 5.175 3.012 ( 2.302 0.000 1.883) 2.974 4.260 ( 0.472 0.000 0.582) 0.749 4.267 ( -0.472 0.000 -0.504) 0.690 4.544 ( -4.556 0.000 -2.808) 5.352 4.592 ( 5.001 0.000 3.489) 6.098 4.749 ( -1.101 0.000 -0.684) 1.297 4.769 ( 1.366 0.000 0.746) 1.556 4.939 ( -4.444 0.000 -2.835) 5.271 4.990 ( 3.258 0.000 1.917) 3.780 6.173 ( 0.021 0.000 0.478) 0.479 6.207 ( 0.146 0.000 -0.519) 0.539 6.426 ( -1.168 0.000 0.968) 1.517 6.507 ( 0.147 0.000 -0.912) 0.924 8.114 ( -0.155 0.000 0.060) 0.166 8.123 ( 0.405 0.000 0.246) 0.474 ======================= Grid point 27 (12/39) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 4.539 0.000 1.105) 4.672 0.581 ( 2.527 0.000 1.968) 3.202 0.600 ( 1.592 0.000 -3.305) 3.668 0.602 ( -9.047 0.000 -0.725) 9.076 0.633 ( 2.823 0.000 2.334) 3.663 0.703 ( -4.857 0.000 -3.366) 5.909 0.754 ( 0.238 0.000 2.256) 2.269 0.783 ( -0.302 0.000 -0.316) 0.437 0.831 ( 1.371 0.000 1.216) 1.833 0.899 ( -2.038 0.000 -1.746) 2.684 0.942 ( -0.025 0.000 2.281) 2.281 0.996 ( 0.915 0.000 1.309) 1.598 1.034 ( 0.893 0.000 -1.209) 1.503 1.049 ( 1.615 0.000 1.731) 2.368 1.068 ( -2.346 0.000 -0.106) 2.349 1.115 ( -0.097 0.000 2.420) 2.422 1.137 ( 1.165 0.000 0.129) 1.172 1.153 ( -3.549 0.000 2.360) 4.262 1.201 ( 1.141 0.000 -4.855) 4.987 1.226 ( 1.194 0.000 0.295) 1.230 1.233 ( -0.269 0.000 2.020) 2.037 1.242 ( -2.643 0.000 -0.535) 2.696 1.294 ( 2.521 0.000 -0.454) 2.561 1.340 ( -3.278 0.000 -2.946) 4.407 1.402 ( 1.390 0.000 -0.718) 1.565 1.431 ( 1.292 0.000 1.240) 1.790 1.452 ( 0.987 0.000 -3.009) 3.167 1.504 ( 2.279 0.000 -3.624) 4.282 1.505 ( -0.712 0.000 2.713) 2.805 1.518 ( -1.114 0.000 -1.323) 1.730 1.535 ( 0.752 0.000 0.250) 0.792 1.578 ( 1.149 0.000 1.589) 1.961 1.587 ( 0.799 0.000 1.410) 1.620 1.645 ( -0.490 0.000 -1.738) 1.805 1.691 ( -1.547 0.000 1.634) 2.250 1.692 ( -0.212 0.000 1.324) 1.340 1.732 ( -3.148 0.000 1.147) 3.351 1.750 ( 0.196 0.000 -0.595) 0.626 1.818 ( -0.158 0.000 4.080) 4.083 1.867 ( -0.732 0.000 -1.991) 2.121 1.945 ( 0.956 0.000 2.250) 2.445 2.045 ( -0.984 0.000 1.462) 1.762 2.055 ( 3.079 0.000 -2.417) 3.914 2.064 ( 1.310 0.000 -1.012) 1.655 2.105 ( 0.448 0.000 -3.127) 3.158 2.146 ( 1.345 0.000 -0.105) 1.349 2.183 ( -0.468 0.000 0.662) 0.811 2.276 ( -1.654 0.000 -0.433) 1.710 2.319 ( -2.465 0.000 -1.148) 2.720 2.333 ( -2.472 0.000 -0.787) 2.594 2.390 ( 0.513 0.000 1.707) 1.783 2.406 ( 0.736 0.000 0.312) 0.800 2.444 ( 1.775 0.000 0.325) 1.805 2.467 ( 1.926 0.000 0.884) 2.119 2.653 ( -0.189 0.000 -1.177) 1.192 2.769 ( -1.005 0.000 1.076) 1.472 2.888 ( 0.037 0.000 -0.255) 0.258 3.043 ( -0.256 0.000 0.424) 0.495 4.261 ( 0.115 0.000 -0.125) 0.170 4.268 ( -0.193 0.000 0.173) 0.259 4.478 ( -0.144 0.000 -0.224) 0.266 4.685 ( -0.333 0.000 -0.160) 0.369 4.734 ( 0.072 0.000 0.073) 0.102 4.788 ( 0.082 0.000 -0.085) 0.118 4.852 ( 0.151 0.000 0.170) 0.227 5.033 ( 0.035 0.000 0.058) 0.068 6.177 ( -0.156 0.000 0.431) 0.458 6.206 ( 0.296 0.000 -0.368) 0.472 6.416 ( -0.885 0.000 0.848) 1.226 6.499 ( 0.258 0.000 -1.129) 1.158 8.111 ( -0.091 0.000 -0.099) 0.135 8.127 ( -0.021 0.000 -0.218) 0.219 ======================= Grid point 28 (13/39) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -10.796 0.000 4.011) 11.517 0.496 ( -11.425 0.000 -1.386) 11.508 0.639 ( 2.644 0.000 0.267) 2.657 0.644 ( 2.993 0.000 -1.517) 3.355 0.721 ( 6.185 0.000 2.373) 6.625 0.739 ( 3.167 0.000 1.912) 3.699 0.751 ( -1.337 0.000 -0.136) 1.344 0.796 ( -3.786 0.000 -0.946) 3.902 0.844 ( 1.448 0.000 0.520) 1.539 0.852 ( -0.201 0.000 -1.331) 1.346 0.875 ( -5.174 0.000 -4.224) 6.679 0.995 ( -0.586 0.000 2.399) 2.469 1.029 ( -2.514 0.000 -0.925) 2.678 1.043 ( 2.985 0.000 0.415) 3.014 1.065 ( -1.949 0.000 1.067) 2.222 1.092 ( 3.786 0.000 0.308) 3.798 1.118 ( -0.039 0.000 -1.734) 1.735 1.149 ( 1.994 0.000 3.205) 3.775 1.176 ( -1.107 0.000 -3.767) 3.926 1.187 ( 1.048 0.000 0.323) 1.097 1.205 ( -4.309 0.000 -1.805) 4.672 1.259 ( 2.377 0.000 0.003) 2.377 1.354 ( 1.954 0.000 0.138) 1.959 1.385 ( 2.195 0.000 3.785) 4.376 1.409 ( -0.592 0.000 0.301) 0.665 1.456 ( 0.799 0.000 -0.974) 1.260 1.478 ( 0.747 0.000 0.340) 0.821 1.489 ( 1.689 0.000 0.224) 1.704 1.499 ( 1.008 0.000 -4.272) 4.390 1.542 ( -0.428 0.000 0.508) 0.664 1.589 ( -0.492 0.000 0.052) 0.495 1.594 ( 4.270 0.000 2.638) 5.019 1.606 ( -0.014 0.000 -2.887) 2.887 1.625 ( 1.952 0.000 2.956) 3.543 1.658 ( -2.845 0.000 0.854) 2.970 1.705 ( -1.990 0.000 2.376) 3.099 1.722 ( 1.229 0.000 1.468) 1.914 1.764 ( 1.125 0.000 -0.250) 1.152 1.832 ( -0.859 0.000 -1.456) 1.691 1.862 ( 0.327 0.000 3.786) 3.800 1.978 ( -0.229 0.000 1.069) 1.093 2.023 ( -1.845 0.000 -1.105) 2.150 2.036 ( -1.521 0.000 -3.400) 3.725 2.077 ( 1.275 0.000 -0.430) 1.345 2.111 ( 1.213 0.000 -1.236) 1.731 2.143 ( -0.385 0.000 -0.934) 1.011 2.183 ( -5.942 0.000 -1.637) 6.163 2.189 ( 0.867 0.000 0.896) 1.246 2.267 ( -2.366 0.000 -1.354) 2.726 2.307 ( 1.423 0.000 -0.725) 1.597 2.402 ( -1.006 0.000 -0.043) 1.007 2.419 ( 0.802 0.000 1.654) 1.839 2.466 ( -0.027 0.000 0.361) 0.362 2.531 ( 2.637 0.000 2.008) 3.314 2.674 ( -4.814 0.000 -2.023) 5.222 2.689 ( 4.006 0.000 0.695) 4.066 2.978 ( 4.423 0.000 2.574) 5.117 3.013 ( -2.400 0.000 -1.177) 2.673 4.259 ( -0.620 0.000 -0.179) 0.645 4.267 ( 0.587 0.000 0.154) 0.607 4.535 ( 4.439 0.000 2.343) 5.019 4.584 ( -5.152 0.000 -3.276) 6.105 4.751 ( 1.054 0.000 0.760) 1.299 4.770 ( -1.305 0.000 -0.847) 1.556 4.942 ( 4.396 0.000 2.841) 5.234 4.992 ( -3.171 0.000 -1.960) 3.728 6.176 ( -0.423 0.000 0.342) 0.544 6.209 ( 0.337 0.000 -0.252) 0.421 6.409 ( -0.752 0.000 0.479) 0.892 6.498 ( 0.881 0.000 -1.088) 1.400 8.110 ( 0.058 0.000 -0.043) 0.072 8.118 ( -0.375 0.000 -0.473) 0.603 ======================= Grid point 29 (14/39) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( -12.444 0.000 2.124) 12.624 0.269 ( -12.582 0.000 2.809) 12.892 0.417 ( -16.899 0.000 8.664) 18.990 0.700 ( 2.916 0.000 0.749) 3.011 0.719 ( -1.394 0.000 -1.000) 1.715 0.746 ( -0.346 0.000 0.859) 0.926 0.750 ( 0.002 0.000 -1.044) 1.044 0.794 ( 1.264 0.000 -1.754) 2.162 0.859 ( 5.753 0.000 -0.724) 5.798 0.904 ( -0.316 0.000 -2.269) 2.291 0.942 ( 2.714 0.000 -1.447) 3.076 1.000 ( 2.028 0.000 0.653) 2.131 1.025 ( 1.095 0.000 1.009) 1.489 1.033 ( -0.212 0.000 -1.200) 1.219 1.083 ( -1.398 0.000 -0.190) 1.411 1.113 ( 2.309 0.000 0.111) 2.312 1.153 ( -1.175 0.000 1.800) 2.150 1.157 ( 1.944 0.000 -1.141) 2.254 1.169 ( 4.869 0.000 1.678) 5.150 1.211 ( 1.226 0.000 -0.118) 1.232 1.269 ( 0.793 0.000 1.012) 1.285 1.309 ( 3.718 0.000 2.944) 4.742 1.335 ( -5.630 0.000 0.303) 5.638 1.392 ( 2.668 0.000 0.487) 2.712 1.413 ( -2.087 0.000 -3.437) 4.021 1.414 ( -2.622 0.000 2.672) 3.744 1.445 ( -0.894 0.000 -3.967) 4.067 1.483 ( 2.146 0.000 -2.698) 3.447 1.530 ( -1.822 0.000 0.286) 1.844 1.575 ( -1.314 0.000 -0.646) 1.464 1.581 ( 3.719 0.000 1.643) 4.066 1.594 ( 1.541 0.000 -3.748) 4.052 1.628 ( -1.964 0.000 2.227) 2.969 1.658 ( 3.037 0.000 -0.766) 3.132 1.712 ( 1.142 0.000 0.704) 1.342 1.714 ( 0.237 0.000 3.656) 3.664 1.746 ( -0.759 0.000 0.609) 0.974 1.764 ( 2.021 0.000 -1.520) 2.529 1.834 ( 0.732 0.000 2.146) 2.268 1.895 ( -0.679 0.000 1.595) 1.733 1.954 ( -0.289 0.000 -2.567) 2.584 1.974 ( 0.147 0.000 0.758) 0.772 1.989 ( -1.451 0.000 -0.949) 1.734 2.019 ( -5.633 0.000 -1.089) 5.737 2.052 ( -4.539 0.000 -2.788) 5.327 2.139 ( -0.327 0.000 2.084) 2.109 2.151 ( 2.868 0.000 -0.281) 2.882 2.224 ( 1.069 0.000 1.977) 2.247 2.263 ( 2.227 0.000 3.051) 3.778 2.325 ( 0.641 0.000 0.116) 0.651 2.383 ( -0.935 0.000 0.236) 0.965 2.446 ( 0.410 0.000 -0.434) 0.597 2.461 ( -0.229 0.000 0.196) 0.302 2.590 ( 1.601 0.000 -0.095) 1.604 2.595 ( -1.741 0.000 -0.262) 1.761 2.794 ( 5.015 0.000 1.845) 5.344 2.932 ( -4.112 0.000 -3.378) 5.321 3.059 ( 1.924 0.000 0.847) 2.102 4.249 ( -0.261 0.000 0.055) 0.267 4.283 ( 0.665 0.000 0.102) 0.673 4.482 ( -2.337 0.000 -1.406) 2.728 4.655 ( 4.283 0.000 2.003) 4.728 4.739 ( -0.735 0.000 -0.238) 0.773 4.776 ( 0.588 0.000 0.489) 0.765 4.888 ( -4.195 0.000 -2.679) 4.978 5.024 ( 1.743 0.000 1.104) 2.063 6.171 ( -0.408 0.000 0.341) 0.532 6.212 ( 0.221 0.000 -0.325) 0.393 6.397 ( -0.760 0.000 0.865) 1.151 6.506 ( 0.938 0.000 -0.961) 1.343 8.109 ( -0.153 0.000 -0.157) 0.219 8.112 ( 0.084 0.000 0.157) 0.179 ======================= Grid point 30 (15/39) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( -3.852 9.254 1.742) 10.173 0.380 ( -0.359 7.955 8.458) 11.617 0.609 ( 2.182 9.791 10.867) 14.789 0.661 ( -1.832 -0.357 -3.539) 4.001 0.719 ( 1.693 0.805 0.408) 1.918 0.753 ( 1.507 2.425 -1.379) 3.171 0.816 ( 0.415 0.841 -1.079) 1.430 0.831 ( 0.586 0.738 3.316) 3.447 0.864 ( -0.578 -1.667 -3.268) 3.714 0.920 ( 2.028 -0.424 -1.462) 2.536 0.951 ( 0.143 0.014 -0.612) 0.628 0.989 ( -1.931 0.991 -2.333) 3.186 1.003 ( -3.315 -2.826 1.801) 4.714 1.044 ( 0.491 -0.459 -0.597) 0.899 1.081 ( -1.986 0.485 -1.402) 2.479 1.116 ( 0.110 0.262 0.038) 0.287 1.130 ( 1.684 -1.107 -0.417) 2.058 1.185 ( 1.319 -4.205 1.071) 4.535 1.208 ( 1.690 0.340 1.930) 2.587 1.224 ( -2.613 1.060 0.169) 2.825 1.229 ( -0.331 0.159 -1.255) 1.308 1.268 ( 0.689 0.472 -1.227) 1.484 1.295 ( -3.720 -0.934 -1.569) 4.144 1.360 ( 2.539 0.012 -2.415) 3.504 1.389 ( 0.616 -2.111 -0.169) 2.205 1.428 ( -1.006 -1.481 0.881) 1.996 1.465 ( 1.580 -1.601 2.077) 3.061 1.471 ( 0.375 -2.041 2.025) 2.899 1.518 ( -0.165 3.491 -1.859) 3.959 1.560 ( -1.535 -1.662 -0.728) 2.376 1.586 ( 0.189 -1.713 -0.336) 1.755 1.590 ( 0.328 1.493 -1.066) 1.863 1.605 ( -1.477 0.791 -2.378) 2.909 1.652 ( -2.164 -0.616 -0.626) 2.336 1.685 ( 1.490 -0.722 -2.148) 2.712 1.723 ( -0.862 1.758 -1.712) 2.601 1.785 ( 0.736 1.562 2.080) 2.703 1.809 ( 0.318 0.340 1.260) 1.343 1.846 ( 0.660 -1.256 2.246) 2.657 1.879 ( -1.853 0.329 0.959) 2.112 1.935 ( 0.118 0.329 -2.365) 2.390 1.962 ( 1.402 0.996 -1.863) 2.535 1.989 ( 1.448 0.896 1.068) 2.010 2.028 ( -0.440 1.050 1.096) 1.580 2.057 ( -0.225 1.959 1.099) 2.258 2.160 ( 0.800 -0.298 1.168) 1.446 2.215 ( -0.407 1.986 0.675) 2.137 2.264 ( -0.543 0.721 -0.557) 1.060 2.297 ( -1.326 -2.843 1.589) 3.517 2.347 ( 0.102 -1.103 -0.781) 1.355 2.371 ( 0.970 0.834 1.038) 1.647 2.395 ( -1.196 -1.247 0.351) 1.763 2.444 ( -0.591 -0.652 -0.387) 0.962 2.462 ( 2.244 -0.319 -0.914) 2.444 2.627 ( 0.592 1.220 0.988) 1.678 2.790 ( -3.763 -0.805 -2.887) 4.811 2.906 ( 3.897 -0.839 2.712) 4.822 3.032 ( -1.241 -2.702 -0.964) 3.126 4.265 ( 0.173 1.337 0.195) 1.362 4.296 ( -0.607 1.291 -0.479) 1.505 4.444 ( 2.233 -3.341 1.593) 4.323 4.580 ( -2.600 -5.694 -1.519) 6.441 4.764 ( 0.968 2.060 0.708) 2.384 4.827 ( -1.966 2.255 -1.136) 3.200 4.893 ( 3.941 1.123 2.277) 4.688 5.016 ( -1.674 -0.717 -1.077) 2.116 6.173 ( -0.150 0.303 0.366) 0.499 6.202 ( -0.013 -0.776 -0.075) 0.779 6.442 ( 0.121 1.880 1.331) 2.306 6.533 ( 0.129 0.531 -1.588) 1.679 8.110 ( 0.134 -0.036 0.096) 0.169 8.116 ( 0.032 0.030 0.160) 0.166 ======================= Grid point 31 (16/39) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 10.312 -0.845 9.715) 14.193 0.491 ( 3.069 4.357 6.330) 8.275 0.577 ( -1.006 -1.831 -4.652) 5.099 0.686 ( -0.279 0.425 0.296) 0.588 0.732 ( -2.392 -0.457 -2.006) 3.154 0.763 ( 0.234 -0.018 -0.595) 0.639 0.792 ( 0.395 3.167 -0.432) 3.220 0.831 ( -0.656 3.562 -1.364) 3.870 0.880 ( -1.982 2.558 1.159) 3.437 0.935 ( -1.169 -0.508 0.567) 1.395 0.945 ( 0.539 -1.334 1.965) 2.435 0.965 ( -3.349 3.907 -3.303) 6.115 0.976 ( 1.050 0.318 0.300) 1.138 0.986 ( 0.220 -0.442 1.712) 1.781 1.064 ( 0.409 0.641 1.937) 2.080 1.100 ( -0.190 0.444 0.279) 0.558 1.144 ( -1.807 -1.620 2.212) 3.284 1.177 ( -1.065 -2.124 -2.126) 3.189 1.199 ( -1.394 2.118 0.588) 2.603 1.218 ( 0.785 -0.031 -0.370) 0.869 1.250 ( 0.446 -2.866 -0.510) 2.945 1.267 ( 1.032 0.194 1.112) 1.529 1.287 ( 1.032 0.828 -0.819) 1.556 1.328 ( -0.374 0.005 -1.391) 1.441 1.388 ( 0.488 -1.792 -2.625) 3.216 1.441 ( 0.799 -2.252 -1.053) 2.612 1.466 ( -0.270 -0.688 -0.081) 0.744 1.482 ( -1.639 -1.874 1.253) 2.787 1.505 ( 0.007 -0.092 -2.383) 2.385 1.528 ( -1.482 0.004 -0.987) 1.781 1.563 ( 2.264 1.293 1.300) 2.913 1.587 ( -2.872 1.094 -1.608) 3.469 1.608 ( 0.551 -0.629 -0.107) 0.843 1.639 ( 0.269 0.147 0.496) 0.583 1.665 ( -1.683 1.035 1.269) 2.349 1.707 ( 1.581 0.202 -0.816) 1.790 1.777 ( -2.555 1.582 -0.837) 3.120 1.805 ( -0.605 2.246 1.902) 3.004 1.840 ( -2.378 1.603 0.825) 2.984 1.890 ( 0.519 0.108 0.111) 0.541 1.916 ( 1.033 -0.492 -0.592) 1.288 1.991 ( 2.840 -0.481 -2.719) 3.961 2.032 ( 2.154 0.007 0.097) 2.156 2.062 ( 1.734 -0.389 1.804) 2.532 2.088 ( 0.553 2.024 1.644) 2.665 2.168 ( 0.346 0.993 -0.769) 1.302 2.195 ( -2.427 0.143 0.146) 2.435 2.258 ( 0.467 -0.763 2.513) 2.668 2.305 ( -0.160 -1.559 0.341) 1.604 2.339 ( 0.813 -2.214 0.063) 2.359 2.379 ( -1.108 0.623 0.239) 1.294 2.412 ( 0.749 0.366 1.130) 1.404 2.439 ( 1.468 1.115 -0.872) 2.040 2.458 ( -0.050 -0.171 -2.953) 2.959 2.688 ( -0.263 0.075 0.037) 0.276 2.710 ( 1.262 0.550 1.015) 1.711 2.961 ( -4.000 -1.823 -2.408) 5.012 2.988 ( 1.932 -2.035 1.681) 3.271 4.269 ( -0.454 1.011 -0.088) 1.112 4.286 ( 0.652 1.650 0.212) 1.787 4.489 ( -3.528 -4.072 -2.185) 5.814 4.536 ( 4.179 -4.246 2.641) 6.516 4.781 ( -1.578 2.257 -0.887) 2.894 4.804 ( 1.638 2.252 1.092) 2.991 4.939 ( -4.060 0.077 -2.505) 4.771 4.985 ( 2.874 -0.479 1.780) 3.414 6.176 ( -0.009 0.219 0.465) 0.514 6.198 ( -0.090 -0.626 -0.229) 0.673 6.450 ( -0.417 2.067 0.895) 2.290 6.517 ( -0.077 0.658 -1.053) 1.244 8.113 ( -0.070 -0.101 0.057) 0.135 8.120 ( 0.281 -0.216 0.092) 0.366 ======================= Grid point 32 (17/39) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 4.889 1.028 -1.715) 5.282 0.582 ( -1.057 2.038 0.926) 2.475 0.619 ( 1.970 2.840 1.409) 3.733 0.662 ( -0.184 2.711 1.926) 3.330 0.694 ( -1.994 3.161 -0.279) 3.748 0.701 ( -4.521 -2.138 0.904) 5.082 0.757 ( 0.520 3.908 -3.245) 5.107 0.804 ( -0.168 1.025 0.636) 1.217 0.847 ( 0.461 1.062 0.882) 1.456 0.897 ( -1.848 -0.053 0.995) 2.099 0.929 ( -0.630 -1.506 0.177) 1.642 0.979 ( 1.465 -1.254 -1.763) 2.613 0.990 ( -1.164 -0.750 0.427) 1.449 1.015 ( 1.193 -1.521 2.784) 3.389 1.062 ( 1.239 -1.608 -1.787) 2.704 1.119 ( -1.924 -0.117 1.120) 2.229 1.128 ( -2.728 -1.739 -1.561) 3.592 1.169 ( 0.931 -0.668 1.900) 2.218 1.179 ( -1.199 -1.235 -2.976) 3.437 1.227 ( 1.845 1.974 1.811) 3.253 1.254 ( -0.613 1.601 -0.590) 1.813 1.280 ( 0.850 -0.305 -0.203) 0.926 1.320 ( 1.463 3.667 4.243) 5.795 1.325 ( -0.575 -1.725 -0.767) 1.973 1.358 ( 0.883 -1.904 -2.603) 3.343 1.431 ( -0.932 0.327 -1.506) 1.801 1.461 ( -1.202 -1.417 -4.386) 4.763 1.467 ( 0.827 -0.812 3.097) 3.306 1.476 ( 1.094 0.017 -0.892) 1.412 1.522 ( -0.745 -0.129 -0.657) 1.002 1.553 ( 0.128 -1.069 0.808) 1.346 1.586 ( 0.518 0.622 1.296) 1.528 1.610 ( 0.597 0.857 1.645) 1.949 1.645 ( 0.727 0.919 -1.360) 1.795 1.674 ( -0.877 -0.194 1.870) 2.075 1.727 ( 0.970 1.414 -0.080) 1.717 1.737 ( -1.595 0.541 0.879) 1.900 1.779 ( -2.196 2.795 -0.891) 3.664 1.832 ( -0.508 1.277 1.708) 2.193 1.881 ( -0.249 0.464 -0.452) 0.694 1.942 ( 0.805 -0.278 1.828) 2.016 2.023 ( 2.066 -2.580 -3.412) 4.750 2.058 ( 1.792 -0.178 -0.412) 1.847 2.078 ( -0.720 2.212 0.876) 2.486 2.106 ( 0.713 -0.274 -0.624) 0.987 2.148 ( -0.419 0.864 -1.433) 1.725 2.195 ( 0.625 0.579 0.606) 1.046 2.266 ( -2.682 -0.926 -0.087) 2.839 2.298 ( -0.562 -2.587 1.297) 2.948 2.343 ( -0.378 2.449 -0.949) 2.653 2.372 ( 0.282 -2.215 -0.300) 2.253 2.412 ( -0.449 1.159 -0.885) 1.526 2.461 ( 1.487 0.578 0.974) 1.869 2.468 ( 1.733 0.227 0.590) 1.844 2.651 ( 0.115 0.407 -0.446) 0.614 2.798 ( -0.814 2.438 0.635) 2.647 2.863 ( 0.077 -2.352 -0.171) 2.359 3.015 ( -0.304 -2.498 0.310) 2.535 4.262 ( -0.063 0.571 0.090) 0.581 4.301 ( 0.084 2.575 -0.049) 2.576 4.436 ( -0.054 -3.397 -0.120) 3.399 4.607 ( 0.053 -5.317 -0.119) 5.319 4.759 ( -0.005 1.863 0.007) 1.863 4.844 ( -1.824 0.039 -1.139) 2.151 4.851 ( 1.648 3.254 1.177) 3.833 5.022 ( -0.042 -0.988 0.035) 0.989 6.179 ( -0.185 0.127 0.360) 0.424 6.196 ( 0.062 -0.685 -0.139) 0.701 6.448 ( -0.558 2.461 0.603) 2.594 6.509 ( 0.289 0.729 -0.949) 1.231 8.111 ( -0.048 -0.014 -0.084) 0.098 8.124 ( 0.032 -0.278 -0.123) 0.306 ======================= Grid point 33 (18/39) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -9.252 3.356 2.645) 10.192 0.488 ( -11.063 1.529 -1.418) 11.258 0.618 ( 2.890 0.422 -0.046) 2.921 0.693 ( 2.325 1.435 -2.088) 3.438 0.709 ( 2.636 0.705 0.590) 2.792 0.736 ( 1.450 -0.319 1.029) 1.806 0.783 ( 1.206 2.465 0.632) 2.816 0.830 ( -1.321 -2.201 -1.024) 2.764 0.858 ( -0.579 3.461 1.477) 3.808 0.882 ( 3.095 1.808 0.148) 3.587 0.915 ( -0.346 0.020 -1.463) 1.503 1.000 ( -3.737 1.476 -0.195) 4.022 1.003 ( -1.040 -0.419 0.796) 1.375 1.019 ( 2.110 -1.434 0.233) 2.562 1.047 ( -0.469 0.933 0.474) 1.147 1.078 ( 2.012 -2.069 2.217) 3.639 1.116 ( 0.988 0.852 -2.721) 3.018 1.137 ( -0.658 -1.633 -2.910) 3.401 1.184 ( -1.006 0.022 1.807) 2.069 1.217 ( -1.267 3.424 0.067) 3.652 1.246 ( -0.086 0.731 -2.147) 2.270 1.253 ( 1.227 0.993 1.333) 2.066 1.341 ( 0.752 -1.662 0.214) 1.837 1.359 ( -0.008 -3.159 -0.706) 3.237 1.404 ( -0.233 -2.133 -1.826) 2.817 1.426 ( 2.131 0.799 0.623) 2.360 1.435 ( 1.380 -0.013 3.256) 3.536 1.490 ( -0.177 -1.380 -1.550) 2.083 1.496 ( 1.561 -0.230 0.397) 1.628 1.541 ( 1.848 -2.630 0.241) 3.223 1.578 ( 1.230 -0.847 2.328) 2.766 1.615 ( 0.811 1.461 -1.951) 2.569 1.618 ( -0.222 1.850 0.221) 1.876 1.655 ( 0.483 1.092 1.742) 2.112 1.669 ( -0.319 0.730 1.614) 1.800 1.710 ( -2.168 1.962 0.862) 3.048 1.747 ( 0.306 1.152 0.679) 1.372 1.753 ( 0.608 -0.459 -0.629) 0.989 1.824 ( -0.466 0.112 -0.791) 0.924 1.892 ( 0.090 0.895 2.065) 2.252 1.968 ( -0.313 -0.854 0.544) 1.060 1.997 ( 0.119 -2.080 -3.525) 4.094 2.053 ( -1.058 1.551 -0.813) 2.046 2.086 ( -1.384 0.435 0.542) 1.548 2.110 ( 0.925 0.527 -0.991) 1.455 2.140 ( 0.100 -0.342 0.364) 0.510 2.179 ( -3.260 0.059 -1.140) 3.454 2.201 ( -0.205 0.313 -0.958) 1.028 2.286 ( -0.737 1.661 -0.111) 1.820 2.343 ( 0.507 2.766 -0.346) 2.833 2.367 ( -0.142 -2.520 0.644) 2.605 2.405 ( -0.126 -0.996 -0.128) 1.012 2.475 ( -0.305 0.578 0.203) 0.684 2.518 ( 1.349 -1.025 1.029) 1.982 2.693 ( -4.627 1.621 -2.050) 5.314 2.695 ( 3.615 0.559 1.454) 3.936 2.956 ( 3.764 -1.877 2.193) 4.744 2.985 ( -2.153 -2.356 -1.125) 3.384 4.269 ( 0.321 1.107 0.390) 1.217 4.287 ( -0.532 1.730 -0.478) 1.872 4.487 ( 3.551 -3.714 2.089) 5.547 4.535 ( -4.244 -3.912 -2.690) 6.368 4.779 ( 1.376 2.066 0.852) 2.624 4.800 ( -1.485 2.056 -1.055) 2.747 4.939 ( 3.932 -0.143 2.505) 4.665 4.985 ( -2.840 -0.688 -1.795) 3.429 6.177 ( -0.372 0.082 0.261) 0.462 6.197 ( 0.159 -0.795 -0.075) 0.814 6.442 ( -0.651 2.578 0.318) 2.678 6.511 ( 0.982 0.875 -0.793) 1.536 8.110 ( 0.063 0.065 0.013) 0.091 8.119 ( -0.260 -0.022 -0.332) 0.422 ======================= Grid point 34 (19/39) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( -6.490 6.712 3.133) 9.848 0.397 ( -4.865 9.461 6.230) 12.329 0.582 ( -10.531 8.885 2.077) 13.935 0.677 ( 2.224 -1.354 -0.315) 2.623 0.732 ( -0.115 -0.447 -1.507) 1.576 0.765 ( -1.990 4.387 -2.148) 5.274 0.783 ( -0.291 0.920 0.750) 1.222 0.803 ( 0.387 1.252 1.303) 1.848 0.842 ( 6.185 -1.123 -1.686) 6.508 0.906 ( -0.301 0.335 -0.468) 0.649 0.943 ( 1.787 -1.584 -1.452) 2.795 1.002 ( 2.459 -1.046 2.734) 3.823 1.028 ( 2.299 0.683 -1.327) 2.741 1.046 ( 0.324 -1.041 1.107) 1.554 1.079 ( -1.534 1.711 -2.276) 3.234 1.102 ( 0.839 -0.973 -1.876) 2.274 1.113 ( 2.720 -1.319 0.375) 3.047 1.137 ( 0.981 -1.824 0.033) 2.071 1.176 ( 0.954 0.458 3.214) 3.384 1.229 ( -0.528 -0.117 -0.267) 0.603 1.255 ( 1.810 -0.159 1.179) 2.166 1.306 ( -1.164 -0.071 0.046) 1.167 1.329 ( -0.734 -0.089 0.108) 0.748 1.343 ( 1.050 -2.460 0.411) 2.706 1.381 ( -0.219 -0.984 -0.661) 1.205 1.411 ( -1.611 -2.344 -2.363) 3.698 1.447 ( -0.864 -2.233 -0.793) 2.522 1.487 ( -1.210 -0.441 2.442) 2.761 1.548 ( 2.127 2.462 -2.578) 4.151 1.566 ( -0.319 0.347 0.051) 0.474 1.574 ( 1.398 0.142 -1.209) 1.853 1.607 ( -1.292 -0.331 0.539) 1.438 1.637 ( 1.634 1.422 -2.223) 3.104 1.671 ( -0.140 -2.291 2.457) 3.362 1.693 ( 0.985 0.127 2.205) 2.418 1.733 ( 1.116 0.580 -1.202) 1.740 1.735 ( -0.179 0.233 -0.465) 0.550 1.766 ( 1.303 0.799 0.730) 1.694 1.821 ( 0.303 -0.801 1.377) 1.621 1.900 ( -1.198 -0.170 0.527) 1.320 1.945 ( -0.040 -0.500 -1.710) 1.782 1.974 ( -0.903 1.158 -0.254) 1.491 2.011 ( -2.742 -0.745 -0.624) 2.910 2.042 ( -0.477 1.967 -0.487) 2.082 2.084 ( -2.858 2.090 -1.810) 3.976 2.129 ( 0.043 -0.058 2.080) 2.081 2.191 ( 3.098 2.513 0.485) 4.019 2.225 ( 1.335 -0.218 2.089) 2.488 2.281 ( 0.262 1.962 0.511) 2.044 2.349 ( 0.228 1.761 0.301) 1.801 2.362 ( -0.576 -0.996 -0.512) 1.260 2.415 ( 0.395 -3.111 0.939) 3.273 2.460 ( -1.012 -0.212 -0.163) 1.047 2.496 ( -3.404 -2.273 -2.077) 4.590 2.635 ( -0.803 1.030 0.173) 1.317 2.797 ( 4.637 -0.104 2.388) 5.217 2.899 ( -4.243 -1.598 -2.637) 5.245 3.028 ( 1.614 -2.683 0.663) 3.200 4.265 ( -0.303 1.362 -0.068) 1.396 4.295 ( 0.702 1.390 0.329) 1.592 4.442 ( -2.268 -3.185 -1.307) 4.123 4.578 ( 2.617 -5.281 1.686) 6.130 4.763 ( -0.943 2.002 -0.519) 2.273 4.822 ( 1.942 2.144 1.015) 3.066 4.895 ( -3.652 1.000 -2.312) 4.436 5.015 ( 1.715 -0.844 1.019) 2.166 6.173 ( -0.262 0.222 0.318) 0.468 6.199 ( 0.139 -0.835 0.019) 0.847 6.432 ( -0.571 2.761 0.542) 2.871 6.528 ( 1.567 0.751 -0.897) 1.956 8.111 ( -0.153 0.131 -0.170) 0.263 8.113 ( 0.072 0.086 0.143) 0.181 ======================= Grid point 35 (20/39) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -3.198 10.457 -3.710) 11.547 0.552 ( -2.263 5.309 1.599) 5.989 0.642 ( -1.675 -0.235 -3.148) 3.573 0.687 ( -0.518 -3.124 0.373) 3.188 0.700 ( 0.371 -0.880 -1.091) 1.450 0.778 ( -2.168 -0.389 -0.942) 2.396 0.821 ( 0.045 -2.150 1.571) 2.663 0.831 ( 0.916 -0.353 1.674) 1.941 0.880 ( 0.244 1.864 0.929) 2.097 0.949 ( -0.996 0.781 -0.573) 1.390 0.971 ( 2.431 -0.738 -0.550) 2.600 0.972 ( 0.076 1.711 1.644) 2.374 1.026 ( 0.094 1.632 -1.443) 2.181 1.035 ( 3.812 5.776 4.581) 8.300 1.072 ( 0.673 -2.860 0.372) 2.962 1.111 ( -0.720 0.580 -2.536) 2.700 1.124 ( -0.245 -0.430 -1.453) 1.535 1.140 ( -0.069 2.670 0.824) 2.795 1.194 ( -0.667 -2.136 -1.100) 2.493 1.233 ( -0.957 0.894 2.081) 2.459 1.234 ( 0.608 -1.935 0.600) 2.115 1.277 ( -1.041 -0.949 -0.703) 1.574 1.283 ( 1.554 -2.039 0.240) 2.575 1.331 ( 2.880 -2.952 1.443) 4.369 1.362 ( -1.129 0.669 1.504) 1.997 1.401 ( 2.310 0.173 1.220) 2.618 1.429 ( -1.259 -2.047 -0.659) 2.492 1.445 ( -0.937 -2.498 0.568) 2.727 1.477 ( 0.125 1.463 -0.850) 1.697 1.543 ( -2.063 -2.573 -2.326) 4.035 1.590 ( -1.407 0.807 -1.548) 2.242 1.607 ( -2.452 -0.459 -2.153) 3.295 1.622 ( 1.302 2.359 -1.045) 2.890 1.649 ( 0.727 -0.137 -1.092) 1.319 1.679 ( 0.834 0.683 -2.645) 2.856 1.722 ( -0.203 -2.257 -1.599) 2.774 1.807 ( 1.723 0.893 2.738) 3.356 1.823 ( 1.694 -0.650 3.051) 3.549 1.838 ( -0.797 1.910 2.429) 3.191 1.873 ( -1.652 -1.035 1.901) 2.723 1.949 ( 1.582 0.867 -0.956) 2.042 1.970 ( 0.670 -0.843 -1.113) 1.548 2.026 ( 1.107 3.006 0.800) 3.302 2.072 ( -1.538 1.762 -0.867) 2.495 2.079 ( -0.466 0.707 1.287) 1.540 2.140 ( -0.294 -2.235 0.799) 2.392 2.245 ( -0.935 -0.015 0.721) 1.180 2.246 ( -1.021 0.087 0.240) 1.052 2.297 ( 0.666 0.848 -0.702) 1.287 2.322 ( -0.949 -1.337 -1.245) 2.058 2.387 ( 0.995 0.619 -0.106) 1.176 2.393 ( -0.092 0.407 0.219) 0.471 2.434 ( 0.839 0.356 -0.245) 0.944 2.451 ( 0.751 -0.767 -0.620) 1.239 2.670 ( 0.323 3.053 0.955) 3.215 2.746 ( -1.968 -3.313 -0.950) 3.969 2.907 ( 1.388 1.291 0.797) 2.056 2.961 ( -0.553 -3.376 -0.491) 3.456 4.301 ( 0.712 2.083 0.341) 2.227 4.342 ( -1.258 1.201 -0.724) 1.884 4.376 ( 1.674 -0.806 1.131) 2.175 4.458 ( -1.703 -5.335 -0.910) 5.674 4.809 ( 1.014 1.851 0.670) 2.214 4.838 ( 0.297 -0.717 0.216) 0.805 4.941 ( 0.533 2.651 0.292) 2.719 4.990 ( -1.049 -1.743 -0.650) 2.136 6.180 ( -0.112 0.306 0.311) 0.451 6.187 ( -0.088 -0.471 0.248) 0.539 6.494 ( 0.064 2.314 0.277) 2.332 6.529 ( 0.141 -0.885 -0.618) 1.089 8.111 ( 0.010 0.133 -0.093) 0.163 8.115 ( -0.005 -0.136 -0.040) 0.142 ======================= Grid point 36 (21/39) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 6.235 4.105 2.668) 7.928 0.528 ( 1.991 -3.074 -4.431) 5.749 0.619 ( 0.328 5.999 4.005) 7.220 0.679 ( -0.410 0.731 -0.182) 0.857 0.702 ( 0.488 -2.181 -0.601) 2.314 0.777 ( -0.435 -5.000 1.142) 5.147 0.834 ( -2.318 2.465 3.153) 4.626 0.873 ( -3.377 -0.401 3.085) 4.592 0.892 ( 2.734 2.641 0.600) 3.848 0.925 ( 0.688 0.967 -1.935) 2.270 0.956 ( -0.448 1.574 -1.110) 1.978 0.997 ( -0.010 0.852 -0.561) 1.020 1.007 ( -0.827 2.511 -2.065) 3.355 1.035 ( -2.487 1.586 0.111) 2.952 1.059 ( -1.444 -1.817 -4.013) 4.636 1.086 ( -0.174 -4.484 1.901) 4.873 1.124 ( -1.155 0.757 -0.714) 1.554 1.154 ( -2.142 -1.674 -0.906) 2.865 1.177 ( 1.282 1.473 1.155) 2.269 1.213 ( -1.397 -0.680 -0.422) 1.610 1.249 ( -0.348 2.158 0.971) 2.392 1.283 ( 0.560 1.959 0.352) 2.067 1.319 ( 1.145 0.470 -0.669) 1.407 1.331 ( -0.879 -1.006 -0.937) 1.631 1.362 ( 0.734 -1.386 0.120) 1.573 1.387 ( 1.309 -2.263 -0.469) 2.656 1.427 ( -0.992 -0.237 -0.098) 1.024 1.470 ( 1.401 -0.895 0.878) 1.880 1.484 ( -1.142 -0.988 0.250) 1.530 1.508 ( 0.708 -1.333 1.496) 2.125 1.573 ( -0.183 0.493 -0.920) 1.060 1.583 ( 0.346 -0.082 1.173) 1.226 1.636 ( -1.351 1.688 -1.007) 2.385 1.648 ( 2.017 1.597 -1.857) 3.173 1.680 ( -1.495 -0.599 -0.731) 1.769 1.695 ( 3.308 -1.457 -0.957) 3.739 1.817 ( -2.164 1.606 0.233) 2.705 1.839 ( -1.013 -0.053 1.985) 2.229 1.865 ( -0.555 1.105 1.253) 1.761 1.887 ( 0.529 -0.690 2.113) 2.285 1.929 ( -0.092 2.110 -2.524) 3.291 1.973 ( 0.667 -1.536 -2.594) 3.088 2.055 ( 0.321 2.658 0.989) 2.855 2.073 ( 1.913 2.023 0.849) 2.911 2.104 ( 0.760 -1.287 1.743) 2.297 2.149 ( 0.885 -3.289 0.703) 3.478 2.211 ( -2.314 0.749 0.098) 2.434 2.223 ( -1.505 -0.994 0.883) 2.008 2.297 ( -0.290 0.674 -1.186) 1.395 2.317 ( 1.346 -0.328 0.215) 1.402 2.393 ( 0.402 0.775 -0.700) 1.119 2.411 ( 1.288 -0.559 0.471) 1.481 2.455 ( 0.650 0.164 -1.317) 1.478 2.456 ( 1.239 0.307 -0.613) 1.416 2.701 ( -0.702 1.214 -0.504) 1.490 2.721 ( 2.587 -0.096 1.823) 3.166 2.922 ( -2.411 -0.979 -1.297) 2.908 2.938 ( 0.606 -2.117 0.733) 2.321 4.307 ( -1.202 2.438 -0.675) 2.801 4.332 ( 1.519 1.928 0.756) 2.569 4.404 ( -1.984 -2.794 -1.308) 3.668 4.439 ( 2.955 -4.245 1.644) 5.428 4.823 ( -1.410 1.464 -0.735) 2.162 4.836 ( 0.325 0.453 0.336) 0.651 4.948 ( -1.716 0.846 -0.868) 2.101 4.970 ( 1.341 -0.965 0.995) 1.929 6.181 ( -0.109 0.226 0.344) 0.425 6.187 ( -0.168 -0.367 0.161) 0.435 6.498 ( 0.029 1.941 0.257) 1.958 6.523 ( -0.008 -0.354 -0.552) 0.656 8.112 ( 0.033 0.041 -0.032) 0.062 8.115 ( 0.116 -0.236 -0.077) 0.274 ======================= Grid point 37 (22/39) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 3.271 1.246 0.945) 3.626 0.630 ( 3.962 -1.981 3.720) 5.784 0.660 ( -1.165 2.334 -0.810) 2.732 0.678 ( 1.707 2.891 1.374) 3.628 0.699 ( 0.575 0.449 1.772) 1.916 0.765 ( -5.405 2.467 -0.419) 5.956 0.779 ( -0.223 -2.982 0.380) 3.015 0.807 ( -3.325 -2.280 2.172) 4.579 0.864 ( -1.834 3.633 -3.892) 5.631 0.917 ( -0.722 -1.256 -2.679) 3.046 0.945 ( 0.193 3.289 -2.571) 4.179 0.970 ( -0.674 0.628 0.019) 0.922 0.993 ( 0.277 0.264 0.232) 0.447 1.012 ( -0.170 -0.150 -1.520) 1.536 1.040 ( 2.271 1.781 0.705) 2.971 1.093 ( 0.679 -1.761 -0.220) 1.900 1.104 ( -1.656 -0.628 1.125) 2.099 1.132 ( -1.107 0.850 0.323) 1.433 1.159 ( 0.201 -2.924 0.868) 3.056 1.191 ( 0.115 -4.309 0.304) 4.321 1.253 ( 0.727 0.744 0.180) 1.056 1.289 ( 0.040 -0.975 -2.072) 2.290 1.328 ( 0.288 0.869 1.448) 1.713 1.362 ( 3.086 1.089 0.552) 3.319 1.375 ( -1.531 0.034 -0.651) 1.664 1.412 ( 1.727 2.253 2.132) 3.550 1.435 ( 1.469 -0.865 1.721) 2.422 1.468 ( -1.082 -2.592 0.392) 2.836 1.500 ( -0.274 1.009 -2.288) 2.516 1.515 ( -2.611 2.497 -0.903) 3.724 1.532 ( 0.335 -0.895 -1.682) 1.934 1.573 ( -1.146 -2.151 0.335) 2.460 1.622 ( 0.361 1.293 1.763) 2.216 1.655 ( -0.054 -1.521 2.810) 3.195 1.700 ( 2.471 3.184 -1.428) 4.276 1.741 ( 1.985 -0.107 -2.258) 3.008 1.783 ( -1.282 2.834 1.081) 3.293 1.835 ( -2.526 0.397 0.173) 2.563 1.841 ( -1.045 0.408 0.295) 1.160 1.871 ( -1.052 -1.128 -0.525) 1.629 1.937 ( 0.965 0.219 0.047) 0.991 1.965 ( 1.216 -2.286 -2.646) 3.702 2.085 ( 1.835 2.860 0.644) 3.458 2.105 ( 0.261 1.212 1.082) 1.646 2.114 ( -0.570 0.111 0.235) 0.627 2.168 ( -0.808 -0.152 -1.208) 1.461 2.175 ( -0.316 -1.611 0.400) 1.690 2.215 ( -1.715 -3.442 1.587) 4.160 2.287 ( 0.401 1.677 0.049) 1.725 2.325 ( 0.015 -1.815 -1.198) 2.174 2.406 ( 1.043 2.402 -0.062) 2.619 2.432 ( -0.366 0.390 -1.218) 1.331 2.456 ( 1.648 -0.018 1.156) 2.013 2.473 ( 0.982 -0.433 -0.376) 1.137 2.694 ( 0.298 3.636 0.192) 3.653 2.788 ( 0.394 -4.419 0.162) 4.439 2.864 ( -0.602 3.569 0.086) 3.620 2.945 ( -0.331 -3.729 0.101) 3.745 4.291 ( -0.000 2.192 0.102) 2.194 4.355 ( 0.126 -3.646 0.068) 3.649 4.377 ( 0.116 4.455 -0.159) 4.460 4.487 ( 0.224 -5.556 -0.109) 5.561 4.798 ( -0.120 1.645 -0.017) 1.649 4.828 ( -0.213 -1.072 -0.026) 1.093 4.929 ( -0.164 3.309 0.027) 3.313 4.989 ( -0.174 -2.180 -0.002) 2.187 6.182 ( -0.193 0.098 0.225) 0.312 6.185 ( -0.143 -0.280 0.106) 0.332 6.499 ( -0.117 1.837 0.105) 1.844 6.519 ( 0.178 -0.048 -0.466) 0.501 8.112 ( 0.048 0.135 -0.025) 0.145 8.117 ( 0.093 -0.313 -0.005) 0.327 ======================= Grid point 38 (23/39) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -4.868 5.390 1.318) 7.382 0.588 ( -5.404 5.628 1.088) 7.878 0.648 ( -0.230 -0.311 1.429) 1.481 0.669 ( 0.140 -1.559 -1.243) 1.998 0.723 ( 0.901 -1.651 -0.315) 1.907 0.745 ( -0.860 -1.459 0.231) 1.709 0.777 ( 0.557 0.499 1.185) 1.401 0.813 ( -1.128 -3.195 0.380) 3.410 0.857 ( 1.549 3.904 -1.553) 4.477 0.909 ( 0.388 0.597 -0.172) 0.733 0.917 ( 1.508 0.233 -1.706) 2.289 0.957 ( 2.289 -3.879 -2.147) 4.989 1.007 ( 1.769 0.737 -0.863) 2.102 1.027 ( 2.010 -1.595 0.403) 2.597 1.093 ( 0.139 2.640 2.825) 3.869 1.102 ( 0.871 0.531 0.898) 1.359 1.129 ( 1.020 2.218 -1.382) 2.805 1.132 ( 1.459 2.304 -0.351) 2.750 1.189 ( 0.065 -1.845 2.312) 2.958 1.206 ( -0.497 -2.024 0.771) 2.222 1.266 ( -0.266 0.711 1.373) 1.569 1.279 ( -1.009 -0.970 -1.031) 1.738 1.308 ( -0.717 1.101 -1.878) 2.292 1.348 ( -3.060 1.373 -2.948) 4.465 1.370 ( 0.300 0.187 1.469) 1.511 1.427 ( 0.313 0.061 1.018) 1.067 1.448 ( -1.890 -1.022 -1.784) 2.793 1.459 ( -1.365 -1.471 0.305) 2.030 1.490 ( 1.487 -1.097 0.146) 1.854 1.497 ( 2.731 -0.259 0.596) 2.807 1.550 ( 1.620 -0.345 2.017) 2.610 1.585 ( 0.644 -2.331 2.697) 3.622 1.669 ( 2.091 1.855 0.270) 2.808 1.676 ( -0.921 0.950 1.359) 1.897 1.698 ( 0.085 1.751 -2.587) 3.125 1.744 ( 1.046 -1.208 -1.848) 2.443 1.766 ( -2.640 2.014 0.671) 3.387 1.770 ( -1.829 0.878 -0.172) 2.036 1.828 ( -0.101 0.634 -0.817) 1.039 1.873 ( -0.230 -2.482 1.138) 2.740 1.949 ( 0.935 0.044 -1.282) 1.587 1.965 ( 1.298 -1.043 -1.176) 2.039 2.083 ( -1.597 1.387 -0.911) 2.302 2.110 ( -1.718 -0.765 0.019) 1.881 2.115 ( -1.161 1.956 1.681) 2.828 2.144 ( -0.404 0.518 -0.893) 1.108 2.173 ( 1.615 -0.788 -0.359) 1.832 2.189 ( -0.383 -1.305 0.896) 1.629 2.308 ( -0.197 0.058 -0.234) 0.311 2.317 ( 0.879 -1.187 0.773) 1.667 2.409 ( -0.358 2.356 -0.447) 2.424 2.412 ( -0.593 1.549 -0.704) 1.802 2.479 ( -0.307 -0.184 -0.193) 0.406 2.491 ( 0.339 -1.339 0.225) 1.400 2.716 ( 1.288 1.276 1.309) 2.236 2.726 ( -3.326 0.830 -1.217) 3.638 2.915 ( 2.323 -1.203 1.208) 2.882 2.929 ( -0.834 -2.249 -0.642) 2.483 4.309 ( 1.152 2.515 0.902) 2.909 4.334 ( -1.432 1.941 -0.933) 2.586 4.407 ( 2.079 -2.637 1.379) 3.630 4.443 ( -2.885 -4.141 -1.795) 5.357 4.819 ( 1.291 1.436 0.718) 2.060 4.832 ( -0.323 0.493 -0.331) 0.676 4.943 ( 1.570 0.644 0.897) 1.919 4.964 ( -1.438 -1.127 -1.024) 2.094 6.179 ( -0.214 0.154 0.162) 0.309 6.184 ( -0.058 -0.374 0.099) 0.391 6.496 ( -0.218 2.044 -0.011) 2.055 6.521 ( 0.476 -0.234 -0.379) 0.652 8.113 ( 0.054 0.171 0.065) 0.191 8.117 ( -0.062 -0.145 -0.070) 0.173 ======================= Grid point 39 (24/39) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -2.250 8.778 0.779) 9.095 0.609 ( 1.087 8.251 6.218) 10.389 0.625 ( -1.382 -3.185 -2.157) 4.087 0.681 ( 1.210 0.494 -0.086) 1.310 0.721 ( -0.144 -0.117 -0.340) 0.387 0.790 ( 0.221 -0.877 1.137) 1.453 0.800 ( 0.853 -1.003 1.390) 1.915 0.836 ( 3.939 -2.630 4.300) 6.397 0.861 ( 1.558 1.766 -3.053) 3.856 0.916 ( -0.066 1.207 0.254) 1.236 0.932 ( 0.131 -3.581 -1.199) 3.778 0.982 ( 1.372 -1.584 -1.673) 2.681 0.999 ( -4.441 7.180 -0.146) 8.444 1.039 ( -0.070 1.435 -1.602) 2.152 1.074 ( 1.960 -0.665 -1.895) 2.807 1.111 ( 0.770 0.502 -0.589) 1.091 1.121 ( 0.583 0.357 -0.988) 1.201 1.156 ( -0.995 4.145 0.160) 4.266 1.196 ( 0.374 -1.458 2.283) 2.734 1.200 ( 0.735 -0.478 0.330) 0.936 1.246 ( -2.072 -2.512 0.492) 3.293 1.275 ( 0.273 -2.497 -1.280) 2.819 1.297 ( 0.116 -1.096 -0.503) 1.212 1.320 ( 0.055 -3.395 1.765) 3.826 1.356 ( -2.491 0.307 -0.102) 2.512 1.378 ( -1.215 -0.490 -1.775) 2.206 1.427 ( -0.156 0.868 -0.128) 0.891 1.458 ( -0.710 -2.394 1.683) 3.011 1.521 ( -0.812 -1.251 -0.070) 1.493 1.550 ( 2.919 -1.987 -1.196) 3.728 1.595 ( 1.479 2.466 0.772) 2.977 1.636 ( 1.612 1.133 -0.396) 2.010 1.645 ( -1.835 1.780 -0.928) 2.720 1.680 ( -1.960 -0.344 -0.272) 2.009 1.686 ( 1.436 -0.263 0.683) 1.612 1.716 ( 0.482 -1.797 -3.096) 3.612 1.754 ( 1.170 1.489 0.578) 1.980 1.783 ( 0.465 -0.679 1.176) 1.436 1.819 ( -0.702 1.806 1.700) 2.578 1.873 ( -0.966 -2.393 1.891) 3.199 1.948 ( 0.560 0.949 -1.803) 2.113 1.973 ( 0.198 -1.237 -0.914) 1.551 2.030 ( -2.021 2.702 -0.644) 3.435 2.071 ( -0.429 -0.096 0.309) 0.537 2.117 ( -1.179 1.088 -0.726) 1.761 2.132 ( -0.746 -0.090 2.350) 2.468 2.216 ( 2.396 0.525 0.802) 2.581 2.229 ( 2.016 -0.411 0.911) 2.250 2.299 ( -0.126 0.628 -0.326) 0.719 2.338 ( 0.168 -2.825 0.480) 2.870 2.390 ( -0.736 2.317 -0.737) 2.541 2.396 ( -0.466 1.669 -0.086) 1.735 2.452 ( -1.656 -0.234 -0.687) 1.808 2.468 ( -1.538 -1.217 -1.289) 2.347 2.677 ( -1.433 3.193 0.234) 3.508 2.759 ( 0.865 -3.575 1.433) 3.947 2.897 ( -0.660 1.706 -0.993) 2.081 2.958 ( 0.973 -3.476 0.261) 3.619 4.302 ( -0.754 2.109 -0.503) 2.295 4.344 ( 1.118 1.194 0.877) 1.856 4.377 ( -1.922 -0.650 -1.059) 2.289 4.461 ( 1.374 -5.292 1.150) 5.587 4.807 ( -0.819 1.815 -0.609) 2.082 4.835 ( -0.056 -0.640 -0.200) 0.672 4.938 ( -0.222 2.505 -0.337) 2.537 4.987 ( 1.325 -1.839 0.657) 2.360 6.179 ( -0.089 0.251 0.257) 0.370 6.185 ( -0.000 -0.437 0.210) 0.485 6.492 ( -0.144 2.405 0.069) 2.410 6.527 ( 0.565 -0.802 -0.430) 1.071 8.114 ( -0.099 0.114 -0.109) 0.186 8.115 ( 0.004 0.019 0.040) 0.044 ======================= Grid point 50 (25/39) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 2.618 0.000 8.318) 8.721 0.493 ( 0.276 0.000 6.883) 6.888 0.573 ( 1.783 0.000 -1.882) 2.592 0.657 ( 1.451 0.000 -1.535) 2.112 0.728 ( 1.263 0.000 4.116) 4.306 0.733 ( -1.343 0.000 -2.031) 2.435 0.802 ( -0.500 0.000 0.372) 0.623 0.807 ( 2.540 0.000 0.286) 2.556 0.863 ( -1.143 0.000 1.208) 1.663 0.880 ( -2.873 0.000 -0.402) 2.901 0.938 ( 0.486 0.000 2.969) 3.008 0.979 ( -3.583 0.000 0.054) 3.584 0.992 ( -1.473 0.000 -2.343) 2.768 1.069 ( 1.689 0.000 -0.687) 1.823 1.104 ( 1.121 0.000 1.043) 1.531 1.112 ( -1.065 0.000 3.571) 3.726 1.145 ( -1.315 0.000 -3.957) 4.170 1.176 ( -0.111 0.000 -1.145) 1.150 1.205 ( 1.507 0.000 -3.969) 4.245 1.208 ( -1.791 0.000 -1.442) 2.300 1.240 ( 5.697 0.000 0.718) 5.742 1.247 ( -4.447 0.000 -0.963) 4.550 1.276 ( 1.288 0.000 1.864) 2.266 1.310 ( -0.728 0.000 -2.426) 2.533 1.428 ( -0.975 0.000 0.795) 1.258 1.435 ( 0.963 0.000 -0.592) 1.130 1.458 ( 0.748 0.000 -1.865) 2.009 1.461 ( 1.733 0.000 -1.262) 2.144 1.503 ( -0.413 0.000 -1.280) 1.345 1.504 ( -1.221 0.000 -1.448) 1.894 1.572 ( -0.645 0.000 3.381) 3.442 1.599 ( 2.606 0.000 1.820) 3.179 1.634 ( -0.998 0.000 -2.688) 2.868 1.640 ( -2.176 0.000 -1.477) 2.630 1.692 ( 1.481 0.000 2.326) 2.757 1.696 ( -2.403 0.000 1.370) 2.766 1.794 ( 0.855 0.000 2.215) 2.374 1.805 ( -1.393 0.000 -0.139) 1.400 1.860 ( -1.667 0.000 -2.197) 2.757 1.869 ( -0.394 0.000 -1.615) 1.662 1.907 ( 0.757 0.000 -0.293) 0.812 1.909 ( 1.589 0.000 -0.511) 1.669 2.044 ( 3.326 0.000 2.458) 4.136 2.058 ( 0.634 0.000 3.154) 3.217 2.061 ( -2.939 0.000 0.975) 3.097 2.127 ( 0.078 0.000 -3.352) 3.353 2.236 ( 2.777 0.000 1.441) 3.129 2.245 ( -2.041 0.000 0.375) 2.075 2.365 ( -0.572 0.000 0.628) 0.850 2.372 ( 0.564 0.000 1.567) 1.666 2.390 ( -0.676 0.000 -1.529) 1.672 2.405 ( 0.836 0.000 -1.408) 1.638 2.413 ( -0.123 0.000 -0.383) 0.402 2.421 ( -1.461 0.000 -1.167) 1.870 2.663 ( 2.576 0.000 3.182) 4.094 2.731 ( -3.199 0.000 -3.421) 4.684 2.978 ( 3.801 0.000 2.699) 4.662 3.027 ( -2.844 0.000 -2.114) 3.544 4.257 ( 0.390 0.000 0.586) 0.704 4.271 ( -0.589 0.000 -0.719) 0.929 4.537 ( 4.240 0.000 3.033) 5.213 4.604 ( -4.984 0.000 -3.451) 6.062 4.751 ( 1.226 0.000 0.678) 1.401 4.765 ( -1.225 0.000 -0.643) 1.383 4.939 ( 4.477 0.000 2.648) 5.201 4.989 ( -3.403 0.000 -2.129) 4.014 6.181 ( -0.207 0.000 0.720) 0.749 6.197 ( 0.172 0.000 -0.771) 0.790 6.458 ( -0.829 0.000 1.281) 1.526 6.486 ( 0.879 0.000 -1.386) 1.641 8.117 ( 0.381 0.000 0.207) 0.434 8.118 ( -0.217 0.000 0.099) 0.238 ======================= Grid point 51 (26/39) ======================= q-point: ( 0.20 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 1.979 0.000 -4.524) 4.938 0.545 ( -0.338 0.000 -1.701) 1.735 0.557 ( 0.618 0.000 -4.418) 4.461 0.617 ( 0.706 0.000 3.870) 3.934 0.743 ( 3.705 0.000 3.164) 4.872 0.744 ( -2.956 0.000 0.209) 2.963 0.747 ( -2.865 0.000 0.525) 2.912 0.796 ( -1.721 0.000 -1.510) 2.290 0.855 ( -1.989 0.000 2.009) 2.827 0.876 ( -1.123 0.000 -3.723) 3.888 0.983 ( -0.754 0.000 3.921) 3.992 1.008 ( 0.092 0.000 -0.830) 0.835 1.046 ( -3.332 0.000 -2.537) 4.188 1.057 ( 6.733 0.000 6.348) 9.254 1.072 ( 3.849 0.000 -7.839) 8.732 1.093 ( -1.065 0.000 7.479) 7.555 1.131 ( -3.706 0.000 -1.006) 3.840 1.164 ( 0.183 0.000 2.728) 2.734 1.179 ( 0.756 0.000 -2.385) 2.502 1.203 ( 0.172 0.000 -0.614) 0.638 1.233 ( 1.658 0.000 -1.424) 2.185 1.259 ( -0.712 0.000 1.279) 1.463 1.303 ( -1.157 0.000 0.815) 1.415 1.336 ( 4.367 0.000 -0.932) 4.466 1.394 ( -3.764 0.000 -1.522) 4.060 1.427 ( -0.838 0.000 -0.734) 1.114 1.428 ( -0.640 0.000 0.608) 0.883 1.454 ( 0.515 0.000 -1.459) 1.547 1.515 ( 1.748 0.000 0.959) 1.994 1.516 ( 0.882 0.000 1.076) 1.392 1.556 ( -3.195 0.000 -2.424) 4.010 1.592 ( -1.266 0.000 0.444) 1.341 1.593 ( 0.082 0.000 2.719) 2.720 1.644 ( -0.162 0.000 0.131) 0.208 1.690 ( 0.267 0.000 -0.800) 0.843 1.733 ( -0.059 0.000 2.071) 2.072 1.768 ( -1.996 0.000 0.197) 2.006 1.800 ( -2.548 0.000 -0.028) 2.548 1.855 ( 0.372 0.000 3.808) 3.826 1.861 ( 0.201 0.000 -0.354) 0.407 1.942 ( 1.937 0.000 0.884) 2.130 1.946 ( 4.929 0.000 -2.374) 5.471 2.020 ( 0.148 0.000 -1.737) 1.744 2.080 ( -0.905 0.000 -3.705) 3.814 2.083 ( -1.003 0.000 2.503) 2.696 2.116 ( 1.646 0.000 -0.332) 1.679 2.202 ( -1.623 0.000 -0.404) 1.673 2.276 ( 0.471 0.000 -1.000) 1.105 2.361 ( -2.276 0.000 -1.460) 2.704 2.371 ( -2.105 0.000 -1.385) 2.520 2.391 ( 1.199 0.000 1.029) 1.580 2.393 ( 0.615 0.000 0.272) 0.673 2.417 ( 2.137 0.000 3.255) 3.894 2.438 ( 1.827 0.000 0.997) 2.081 2.653 ( -1.597 0.000 -2.560) 3.017 2.763 ( 3.631 0.000 3.776) 5.239 2.924 ( -4.647 0.000 -2.925) 5.491 3.046 ( 1.028 0.000 1.371) 1.714 4.258 ( -0.062 0.000 -0.364) 0.369 4.272 ( 0.202 0.000 0.583) 0.617 4.495 ( -2.669 0.000 -1.877) 3.263 4.659 ( 4.075 0.000 2.839) 4.967 4.738 ( -0.660 0.000 -0.361) 0.752 4.780 ( 0.870 0.000 0.344) 0.936 4.882 ( -4.096 0.000 -2.506) 4.802 5.022 ( 1.791 0.000 1.128) 2.117 6.186 ( -0.145 0.000 0.740) 0.754 6.194 ( 0.375 0.000 -0.676) 0.773 6.450 ( -1.326 0.000 1.407) 1.933 6.481 ( 0.178 0.000 -1.647) 1.657 8.113 ( -0.247 0.000 -0.153) 0.291 8.123 ( 0.172 0.000 -0.159) 0.234 ======================= Grid point 52 (27/39) ======================= q-point: ( 0.40 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 7.110 0.000 -1.689) 7.308 0.538 ( 8.979 0.000 -1.884) 9.175 0.634 ( 1.147 0.000 3.096) 3.302 0.647 ( -8.069 0.000 4.196) 9.094 0.669 ( -7.089 0.000 -0.008) 7.089 0.674 ( 2.167 0.000 0.743) 2.291 0.794 ( 0.264 0.000 0.673) 0.723 0.802 ( -2.191 0.000 1.520) 2.667 0.832 ( 1.704 0.000 -2.871) 3.339 0.844 ( 1.051 0.000 0.739) 1.285 0.986 ( -2.822 0.000 0.831) 2.942 0.987 ( 2.798 0.000 -5.182) 5.889 1.009 ( 1.801 0.000 -2.355) 2.965 1.033 ( -0.632 0.000 -1.618) 1.737 1.090 ( -4.256 0.000 -2.850) 5.123 1.107 ( -1.193 0.000 1.837) 2.190 1.134 ( 3.300 0.000 0.602) 3.354 1.135 ( -2.917 0.000 0.569) 2.972 1.175 ( -6.235 0.000 0.057) 6.235 1.184 ( 1.047 0.000 -3.802) 3.944 1.199 ( -0.895 0.000 0.772) 1.182 1.296 ( -5.714 0.000 -1.824) 5.998 1.340 ( 0.925 0.000 3.233) 3.362 1.341 ( 5.182 0.000 3.752) 6.398 1.399 ( 1.820 0.000 0.534) 1.897 1.416 ( 2.272 0.000 -0.669) 2.368 1.446 ( 2.619 0.000 -0.189) 2.626 1.464 ( -0.005 0.000 -0.001) 0.005 1.492 ( -0.870 0.000 0.750) 1.149 1.550 ( 0.186 0.000 1.447) 1.459 1.558 ( 1.763 0.000 1.459) 2.289 1.602 ( -2.309 0.000 -1.868) 2.970 1.606 ( 1.902 0.000 0.823) 2.073 1.615 ( -0.664 0.000 1.032) 1.227 1.709 ( 1.986 0.000 0.026) 1.986 1.726 ( -2.496 0.000 1.889) 3.130 1.748 ( -0.191 0.000 0.379) 0.425 1.755 ( -1.696 0.000 0.430) 1.750 1.849 ( -1.442 0.000 0.409) 1.499 1.895 ( 0.198 0.000 2.772) 2.779 1.982 ( 0.835 0.000 0.685) 1.080 1.990 ( 1.030 0.000 -4.046) 4.175 2.028 ( 1.136 0.000 -2.446) 2.697 2.070 ( -2.230 0.000 0.823) 2.377 2.070 ( 3.513 0.000 0.583) 3.561 2.115 ( 1.404 0.000 -1.928) 2.385 2.184 ( 0.090 0.000 -0.374) 0.385 2.259 ( -1.991 0.000 -1.110) 2.279 2.283 ( -1.588 0.000 -1.909) 2.483 2.308 ( -2.789 0.000 -0.962) 2.950 2.416 ( -0.019 0.000 0.601) 0.602 2.416 ( 0.968 0.000 0.010) 0.968 2.486 ( -0.309 0.000 3.546) 3.559 2.490 ( 2.576 0.000 0.669) 2.662 2.635 ( 1.863 0.000 -0.394) 1.905 2.755 ( -5.603 0.000 -1.885) 5.912 2.920 ( 4.459 0.000 2.743) 5.236 3.044 ( -1.696 0.000 -0.451) 1.755 4.259 ( 0.337 0.000 -0.122) 0.358 4.270 ( -0.666 0.000 0.017) 0.667 4.488 ( 2.357 0.000 1.187) 2.639 4.648 ( -4.651 0.000 -2.857) 5.458 4.740 ( 0.712 0.000 0.497) 0.869 4.781 ( -0.635 0.000 -0.568) 0.852 4.887 ( 4.157 0.000 2.684) 4.948 5.024 ( -1.669 0.000 -0.995) 1.943 6.189 ( -0.387 0.000 0.629) 0.739 6.197 ( 0.536 0.000 -0.545) 0.765 6.439 ( -1.373 0.000 1.386) 1.951 6.467 ( 0.716 0.000 -1.956) 2.083 8.109 ( -0.013 0.000 -0.064) 0.065 8.119 ( -0.210 0.000 -0.450) 0.496 ======================= Grid point 53 (28/39) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -10.355 0.000 1.192) 10.423 0.517 ( -10.852 0.000 2.091) 11.052 0.652 ( 2.040 0.000 1.960) 2.829 0.660 ( 5.300 0.000 1.439) 5.492 0.714 ( 3.711 0.000 -4.029) 5.478 0.722 ( 4.365 0.000 -2.454) 5.008 0.766 ( -1.604 0.000 1.300) 2.064 0.801 ( -13.246 0.000 3.709) 13.755 0.806 ( 1.535 0.000 0.905) 1.782 0.845 ( -0.054 0.000 -0.607) 0.610 0.879 ( 2.535 0.000 0.584) 2.601 0.988 ( 1.934 0.000 -1.630) 2.530 1.023 ( -0.591 0.000 0.483) 0.763 1.036 ( -2.955 0.000 -3.669) 4.711 1.056 ( 3.150 0.000 1.351) 3.428 1.095 ( 4.690 0.000 0.253) 4.697 1.118 ( -1.274 0.000 1.736) 2.153 1.138 ( -0.778 0.000 1.109) 1.355 1.175 ( 2.321 0.000 -1.390) 2.705 1.202 ( -2.462 0.000 0.291) 2.480 1.212 ( 5.943 0.000 -0.403) 5.956 1.257 ( 4.230 0.000 1.302) 4.425 1.346 ( -0.880 0.000 0.090) 0.885 1.398 ( 1.788 0.000 -2.238) 2.865 1.417 ( -1.449 0.000 -0.558) 1.552 1.435 ( -0.754 0.000 -2.157) 2.285 1.440 ( -2.378 0.000 -0.252) 2.391 1.465 ( -0.436 0.000 0.331) 0.547 1.535 ( -0.782 0.000 -1.879) 2.035 1.545 ( 3.008 0.000 3.607) 4.696 1.566 ( -0.657 0.000 0.055) 0.660 1.594 ( 1.449 0.000 -1.944) 2.425 1.604 ( -1.203 0.000 0.639) 1.363 1.648 ( 2.807 0.000 -1.590) 3.226 1.695 ( -2.795 0.000 1.709) 3.276 1.744 ( -0.453 0.000 1.246) 1.326 1.746 ( 0.825 0.000 0.865) 1.195 1.760 ( 1.202 0.000 -0.702) 1.392 1.856 ( -0.339 0.000 4.512) 4.525 1.901 ( -0.592 0.000 -3.788) 3.834 1.948 ( 0.018 0.000 1.486) 1.486 1.968 ( 0.194 0.000 -1.441) 1.454 2.021 ( -2.737 0.000 -0.647) 2.812 2.072 ( 2.122 0.000 0.168) 2.129 2.103 ( -0.851 0.000 -0.196) 0.874 2.103 ( -2.698 0.000 -2.067) 3.399 2.178 ( -2.428 0.000 0.108) 2.430 2.221 ( 2.986 0.000 2.324) 3.783 2.259 ( -1.411 0.000 0.440) 1.478 2.300 ( 2.028 0.000 -0.023) 2.028 2.407 ( -1.065 0.000 0.498) 1.176 2.430 ( 0.748 0.000 -0.592) 0.954 2.483 ( -1.685 0.000 1.155) 2.043 2.541 ( 2.704 0.000 -1.246) 2.977 2.642 ( -3.841 0.000 -1.042) 3.980 2.714 ( 5.192 0.000 1.825) 5.504 2.977 ( -3.746 0.000 -2.476) 4.490 3.022 ( 3.218 0.000 1.675) 3.628 4.257 ( -0.545 0.000 0.022) 0.546 4.269 ( 0.792 0.000 0.073) 0.795 4.525 ( -4.224 0.000 -2.462) 4.889 4.588 ( 5.175 0.000 2.888) 5.926 4.753 ( -1.215 0.000 -0.750) 1.428 4.767 ( 1.053 0.000 0.789) 1.316 4.944 ( -4.357 0.000 -2.758) 5.156 4.992 ( 3.287 0.000 2.074) 3.887 6.185 ( -0.581 0.000 0.553) 0.802 6.201 ( 0.464 0.000 -0.542) 0.713 6.429 ( -1.254 0.000 1.555) 1.998 6.470 ( 1.393 0.000 -1.565) 2.095 8.111 ( -0.217 0.000 -0.254) 0.335 8.112 ( 0.175 0.000 0.255) 0.309 ======================= Grid point 54 (29/39) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( -4.811 0.000 7.765) 9.135 0.355 ( -6.623 0.000 6.062) 8.979 0.646 ( -4.339 0.000 -2.212) 4.870 0.682 ( -0.146 0.000 -2.405) 2.410 0.718 ( -4.929 0.000 9.168) 10.409 0.737 ( -0.231 0.000 1.332) 1.351 0.770 ( 2.908 0.000 -0.499) 2.951 0.774 ( 0.984 0.000 2.216) 2.425 0.849 ( 2.904 0.000 -2.470) 3.812 0.860 ( 0.967 0.000 -0.675) 1.179 0.897 ( 2.647 0.000 -0.502) 2.694 1.001 ( 0.412 0.000 0.542) 0.681 1.025 ( 1.716 0.000 1.079) 2.027 1.062 ( 1.302 0.000 -0.361) 1.351 1.097 ( 1.036 0.000 1.941) 2.200 1.097 ( 0.310 0.000 -1.192) 1.232 1.154 ( 0.630 0.000 1.667) 1.782 1.164 ( 1.722 0.000 -0.786) 1.893 1.184 ( 0.897 0.000 -2.522) 2.677 1.206 ( 0.800 0.000 2.172) 2.315 1.277 ( -3.644 0.000 -2.627) 4.492 1.316 ( 2.156 0.000 -2.966) 3.667 1.322 ( -5.083 0.000 -2.358) 5.604 1.347 ( -1.756 0.000 -1.176) 2.114 1.391 ( 2.553 0.000 -0.366) 2.579 1.422 ( 2.177 0.000 1.012) 2.401 1.424 ( 2.637 0.000 -1.157) 2.880 1.451 ( -1.367 0.000 0.228) 1.386 1.530 ( 2.034 0.000 -0.491) 2.092 1.548 ( -0.805 0.000 -1.023) 1.302 1.561 ( -1.495 0.000 -3.223) 3.553 1.572 ( -1.585 0.000 0.823) 1.786 1.637 ( 2.783 0.000 -0.434) 2.817 1.657 ( 1.050 0.000 -2.570) 2.776 1.662 ( -1.542 0.000 1.509) 2.157 1.755 ( -2.111 0.000 -0.041) 2.112 1.761 ( 0.829 0.000 1.029) 1.322 1.785 ( 2.428 0.000 1.041) 2.641 1.882 ( -0.339 0.000 1.974) 2.003 1.885 ( 1.388 0.000 -1.295) 1.899 1.946 ( -3.323 0.000 -2.626) 4.235 1.954 ( -3.419 0.000 -0.156) 3.422 1.989 ( -0.477 0.000 1.136) 1.232 2.018 ( -0.773 0.000 1.084) 1.332 2.064 ( -0.411 0.000 3.882) 3.903 2.131 ( 2.599 0.000 -1.874) 3.204 2.181 ( 0.929 0.000 1.603) 1.853 2.251 ( -0.039 0.000 1.213) 1.214 2.331 ( 4.472 0.000 1.957) 4.882 2.338 ( 1.392 0.000 1.213) 1.847 2.392 ( -0.840 0.000 0.410) 0.935 2.420 ( -0.489 0.000 -1.514) 1.591 2.460 ( -1.362 0.000 -0.699) 1.531 2.511 ( -3.740 0.000 -5.544) 6.688 2.610 ( 0.137 0.000 1.567) 1.573 2.824 ( 0.564 0.000 -1.050) 1.192 2.876 ( -0.034 0.000 0.386) 0.387 3.064 ( 0.375 0.000 -0.370) 0.527 4.252 ( -0.173 0.000 0.224) 0.283 4.281 ( 0.307 0.000 -0.268) 0.407 4.472 ( 0.186 0.000 0.366) 0.410 4.687 ( 0.793 0.000 0.433) 0.903 4.735 ( -0.077 0.000 -0.090) 0.118 4.782 ( -0.129 0.000 0.110) 0.169 4.855 ( -0.243 0.000 -0.254) 0.352 5.034 ( -0.066 0.000 -0.088) 0.111 6.181 ( -0.477 0.000 0.606) 0.771 6.201 ( 0.235 0.000 -0.684) 0.723 6.441 ( 0.474 0.000 2.372) 2.419 6.480 ( 1.285 0.000 -1.474) 1.956 8.109 ( 0.152 0.000 0.155) 0.217 8.118 ( 0.034 0.000 0.347) 0.348 ======================= Grid point 55 (30/39) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 3.637 -1.362 9.758) 10.502 0.517 ( -2.748 0.786 -1.012) 3.032 0.587 ( -1.642 1.816 1.190) 2.722 0.675 ( 1.275 1.954 -1.910) 3.015 0.713 ( 0.516 -1.147 -1.216) 1.750 0.754 ( -1.878 -3.282 -4.429) 5.824 0.799 ( 1.131 3.742 0.503) 3.941 0.809 ( -0.434 3.144 0.350) 3.193 0.908 ( 3.342 1.972 3.580) 5.279 0.936 ( -0.449 2.187 3.971) 4.555 0.958 ( 1.362 1.131 1.891) 2.590 0.979 ( -1.870 0.438 -0.040) 1.920 1.014 ( -3.396 0.784 -2.082) 4.060 1.038 ( -0.257 -1.591 -1.673) 2.323 1.066 ( 2.062 -0.612 1.727) 2.758 1.100 ( -1.673 -0.681 0.872) 2.006 1.153 ( 1.034 -1.180 0.133) 1.574 1.179 ( 2.129 0.151 -0.558) 2.206 1.213 ( -3.206 -1.877 1.180) 3.898 1.222 ( 2.267 -0.272 0.224) 2.294 1.245 ( -1.625 2.156 -2.720) 3.832 1.251 ( -0.692 -0.153 -0.993) 1.220 1.267 ( 0.461 0.504 1.060) 1.261 1.294 ( 1.614 1.288 -2.937) 3.590 1.371 ( 0.453 -1.841 0.450) 1.949 1.411 ( -1.310 -2.947 -2.384) 4.010 1.473 ( 0.313 -0.188 -1.320) 1.370 1.476 ( -0.949 0.937 -2.466) 2.804 1.511 ( 2.616 0.826 1.993) 3.391 1.553 ( -2.469 1.343 -2.256) 3.604 1.559 ( -1.308 -0.879 2.489) 2.945 1.586 ( 1.258 -0.648 0.261) 1.439 1.633 ( -1.149 -1.467 0.383) 1.903 1.640 ( 3.308 -0.306 0.000) 3.322 1.670 ( -1.058 -1.797 1.244) 2.428 1.693 ( -1.301 0.447 -1.127) 1.778 1.815 ( -0.868 1.768 0.346) 1.999 1.824 ( 0.347 1.696 1.442) 2.253 1.865 ( 0.010 0.930 -1.653) 1.897 1.876 ( 0.032 0.627 -0.862) 1.066 1.905 ( -2.438 0.309 0.900) 2.618 1.926 ( 2.758 0.921 -1.626) 3.331 2.031 ( 1.212 -0.410 2.098) 2.457 2.045 ( -0.434 -0.221 0.666) 0.825 2.104 ( 0.067 2.240 2.351) 3.248 2.148 ( 0.394 1.372 -1.888) 2.367 2.239 ( 0.100 0.462 1.229) 1.317 2.254 ( -0.274 0.611 -0.417) 0.789 2.311 ( -0.347 -2.928 0.357) 2.970 2.325 ( -0.279 -3.071 -1.080) 3.267 2.398 ( 0.318 0.906 1.445) 1.735 2.403 ( 1.104 -0.722 0.541) 1.426 2.427 ( -1.229 -0.236 -1.273) 1.785 2.432 ( -0.096 0.683 -1.414) 1.573 2.670 ( 2.727 0.720 2.813) 3.983 2.730 ( -3.584 -0.091 -3.036) 4.698 2.958 ( 3.407 -1.627 2.408) 4.478 3.002 ( -2.511 -2.231 -1.878) 3.849 4.272 ( 0.515 1.285 0.495) 1.470 4.284 ( -0.758 1.250 -0.653) 1.601 4.486 ( 3.624 -3.871 2.443) 5.838 4.537 ( -3.894 -4.770 -2.477) 6.637 4.782 ( 1.610 2.260 1.027) 2.959 4.804 ( -1.825 2.422 -1.113) 3.230 4.941 ( 3.964 0.208 2.356) 4.616 4.985 ( -3.086 -0.370 -1.916) 3.651 6.183 ( -0.138 0.160 0.607) 0.643 6.195 ( 0.032 -0.195 -0.522) 0.558 6.470 ( -0.377 1.257 1.449) 1.955 6.500 ( 0.491 0.953 -1.555) 1.889 8.114 ( 0.184 -0.211 0.221) 0.357 8.117 ( -0.081 -0.159 -0.062) 0.189 ======================= Grid point 56 (31/39) ======================= q-point: ( 0.20 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 3.951 0.088 -5.133) 6.479 0.572 ( 5.847 0.850 5.363) 7.979 0.614 ( -1.303 3.196 0.452) 3.481 0.649 ( 0.960 2.254 -1.504) 2.875 0.714 ( -0.044 -1.455 -0.942) 1.734 0.742 ( 1.849 -0.209 2.216) 2.894 0.793 ( -2.443 3.868 0.316) 4.586 0.826 ( -0.656 1.074 0.437) 1.332 0.852 ( -2.834 3.087 -1.306) 4.389 0.898 ( -1.943 0.880 -2.175) 3.046 0.963 ( -2.060 -2.793 0.078) 3.472 0.980 ( -1.371 -1.763 2.478) 3.336 1.027 ( -1.493 0.118 1.097) 1.856 1.043 ( 1.190 -1.356 2.537) 3.113 1.057 ( 0.148 -0.783 -2.507) 2.631 1.102 ( -0.568 0.261 -1.777) 1.883 1.153 ( -0.504 -0.158 0.164) 0.553 1.174 ( 0.108 -1.606 -2.251) 2.768 1.182 ( -1.448 1.383 0.742) 2.135 1.214 ( 1.218 0.794 0.199) 1.467 1.250 ( -0.686 0.148 1.944) 2.066 1.264 ( -0.199 -1.029 -0.652) 1.234 1.294 ( 3.227 -0.980 2.285) 4.074 1.300 ( 2.451 2.605 -2.669) 4.463 1.361 ( -0.367 -1.904 -0.192) 1.948 1.431 ( -0.582 0.329 -0.183) 0.693 1.451 ( -0.723 1.343 -0.714) 1.684 1.460 ( 0.480 -0.988 0.528) 1.219 1.489 ( -1.228 -1.116 0.917) 1.896 1.538 ( -0.677 1.328 0.704) 1.648 1.570 ( -1.565 -1.213 -0.396) 2.020 1.583 ( -0.567 1.115 -1.045) 1.630 1.608 ( 1.041 0.551 0.776) 1.410 1.648 ( -0.845 0.279 0.953) 1.304 1.684 ( 2.180 -1.816 -1.138) 3.057 1.706 ( -0.268 -0.851 1.403) 1.663 1.786 ( -1.834 1.438 1.283) 2.660 1.829 ( -2.400 2.394 -0.414) 3.415 1.852 ( -0.821 0.718 1.227) 1.641 1.885 ( 0.399 0.907 0.741) 1.238 1.914 ( 3.787 -1.029 -1.377) 4.159 1.953 ( 1.601 -0.476 -0.016) 1.671 2.023 ( 0.440 0.524 -1.163) 1.350 2.075 ( 0.836 -0.316 -0.992) 1.336 2.112 ( -0.985 1.516 0.760) 1.961 2.132 ( -0.064 2.359 -1.653) 2.881 2.206 ( -1.428 0.007 0.402) 1.484 2.282 ( 0.411 0.386 -0.784) 0.965 2.314 ( 0.654 -2.693 1.352) 3.083 2.344 ( 1.133 -1.818 -0.879) 2.315 2.372 ( -1.791 -1.155 0.780) 2.270 2.408 ( -0.397 0.686 -1.726) 1.899 2.434 ( 1.545 0.880 0.284) 1.800 2.446 ( 1.714 0.079 1.776) 2.470 2.653 ( -1.409 0.502 -1.740) 2.295 2.773 ( 4.202 0.587 3.439) 5.461 2.907 ( -4.672 -1.341 -2.778) 5.598 3.018 ( 0.849 -2.471 1.172) 2.864 4.266 ( -0.349 0.783 -0.128) 0.866 4.294 ( 0.756 2.004 0.413) 2.181 4.450 ( -2.254 -3.538 -1.547) 4.471 4.583 ( 3.065 -5.227 1.781) 6.316 4.765 ( -0.985 2.053 -0.581) 2.350 4.827 ( 1.767 2.183 1.192) 3.051 4.888 ( -3.979 1.033 -2.369) 4.745 5.014 ( 1.545 -0.753 1.027) 2.002 6.187 ( -0.141 0.042 0.574) 0.592 6.191 ( 0.120 -0.173 -0.407) 0.458 6.472 ( -0.860 1.668 1.211) 2.233 6.491 ( 0.232 0.901 -1.469) 1.739 8.112 ( -0.169 -0.100 -0.141) 0.242 8.120 ( 0.189 -0.255 -0.054) 0.322 ======================= Grid point 57 (32/39) ======================= q-point: ( 0.40 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 5.382 2.029 -1.699) 5.998 0.593 ( 4.511 3.897 -1.046) 6.052 0.632 ( -3.357 0.380 -1.176) 3.577 0.656 ( -2.908 1.503 2.232) 3.962 0.690 ( -3.790 1.509 -0.005) 4.080 0.701 ( -0.075 1.647 0.324) 1.680 0.784 ( -0.475 -0.511 1.492) 1.647 0.832 ( 0.905 1.348 2.023) 2.594 0.855 ( -0.364 0.748 -2.554) 2.686 0.872 ( 0.335 3.280 1.108) 3.478 0.939 ( -0.356 -2.718 0.030) 2.742 0.976 ( 0.114 -2.622 -0.015) 2.624 0.996 ( 0.234 -1.669 1.241) 2.093 1.035 ( 1.658 1.902 -2.918) 3.858 1.062 ( 0.156 -3.030 -0.016) 3.034 1.100 ( -1.664 0.291 -0.236) 1.706 1.115 ( -2.434 -0.584 -0.449) 2.543 1.133 ( -0.795 -0.962 -0.691) 1.427 1.182 ( 1.570 1.495 -0.106) 2.170 1.220 ( -1.109 1.514 0.065) 1.878 1.246 ( -2.382 3.096 -1.361) 4.137 1.287 ( -0.210 -2.302 -0.257) 2.326 1.302 ( -0.449 -0.702 -1.713) 1.905 1.361 ( 0.336 0.054 3.087) 3.106 1.381 ( 0.694 -1.576 -1.553) 2.319 1.394 ( 2.585 0.196 1.582) 3.037 1.419 ( 1.643 0.315 0.463) 1.736 1.483 ( -0.515 -0.196 1.550) 1.645 1.495 ( -2.026 -0.471 -1.921) 2.831 1.530 ( 1.157 -1.432 1.725) 2.523 1.565 ( 1.220 -0.249 0.735) 1.446 1.593 ( 0.101 0.836 -0.184) 0.862 1.641 ( 0.827 0.882 1.984) 2.323 1.651 ( 0.209 2.335 1.451) 2.757 1.702 ( -0.265 -0.513 0.534) 0.786 1.715 ( 0.863 -0.973 -0.610) 1.437 1.767 ( -1.438 1.619 0.794) 2.306 1.774 ( -2.047 1.630 -0.207) 2.624 1.833 ( -1.312 -0.582 0.096) 1.438 1.905 ( 0.644 -0.139 0.507) 0.832 1.949 ( 1.150 -1.653 -2.179) 2.967 1.974 ( -0.006 -1.301 0.313) 1.339 2.050 ( 2.512 0.913 -0.357) 2.697 2.080 ( 0.246 1.573 -1.105) 1.938 2.099 ( 0.254 1.527 0.668) 1.686 2.115 ( 0.318 0.658 -0.740) 1.040 2.192 ( -0.296 0.145 -0.863) 0.924 2.249 ( -3.587 -0.850 -1.861) 4.129 2.300 ( -0.208 0.751 0.037) 0.780 2.328 ( -0.273 2.574 -0.601) 2.657 2.390 ( -0.667 -2.863 1.367) 3.242 2.397 ( 0.560 -0.784 -0.680) 1.179 2.474 ( 1.322 -0.172 1.181) 1.781 2.491 ( 1.689 -0.409 0.509) 1.811 2.651 ( 1.847 1.442 0.474) 2.391 2.769 ( -5.455 1.181 -2.179) 5.992 2.901 ( 4.434 -1.586 2.640) 5.399 3.014 ( -1.627 -2.606 -0.447) 3.105 4.266 ( 0.264 0.818 0.298) 0.910 4.294 ( -0.654 2.179 -0.508) 2.331 4.447 ( 2.232 -3.265 1.214) 4.137 4.582 ( -3.055 -4.805 -2.069) 6.058 4.764 ( 0.853 1.857 0.532) 2.112 4.819 ( -1.690 1.951 -1.075) 2.796 4.892 ( 3.574 0.817 2.383) 4.373 5.013 ( -1.626 -0.960 -0.946) 2.112 6.188 ( -0.390 -0.091 0.413) 0.575 6.191 ( 0.274 -0.347 -0.303) 0.536 6.465 ( -1.057 1.958 1.050) 2.460 6.483 ( 0.722 1.296 -1.450) 2.074 8.109 ( 0.045 0.061 -0.000) 0.076 8.119 ( -0.129 -0.058 -0.307) 0.338 ======================= Grid point 58 (33/39) ======================= q-point: (-0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -8.870 1.703 2.297) 9.320 0.571 ( -7.015 3.906 2.950) 8.554 0.627 ( 3.256 -0.485 0.854) 3.401 0.656 ( 1.679 0.335 0.580) 1.807 0.705 ( 3.850 -0.284 -1.930) 4.316 0.723 ( 2.034 -0.564 -1.140) 2.399 0.797 ( 0.346 1.357 0.625) 1.533 0.820 ( -0.275 0.732 -0.207) 0.809 0.867 ( 0.872 1.698 -0.390) 1.949 0.881 ( -1.912 1.551 -1.098) 2.696 0.926 ( -4.126 6.220 3.749) 8.353 0.983 ( 1.732 -1.510 -1.406) 2.694 0.986 ( -2.017 -1.930 -1.500) 3.169 1.037 ( 0.390 -1.390 -1.640) 2.185 1.046 ( 1.437 -2.337 1.777) 3.268 1.075 ( 0.465 1.865 -1.065) 2.198 1.110 ( 0.091 -0.619 0.098) 0.633 1.122 ( 1.606 0.202 2.182) 2.717 1.203 ( -0.295 0.320 -0.252) 0.503 1.223 ( -0.087 1.741 -1.217) 2.126 1.244 ( 1.696 0.739 2.426) 3.051 1.261 ( 3.742 2.379 -0.757) 4.499 1.319 ( -0.494 -1.731 -1.411) 2.287 1.330 ( 0.801 -2.956 0.221) 3.071 1.409 ( -1.578 -0.505 0.424) 1.710 1.424 ( -0.171 -1.766 -1.251) 2.170 1.433 ( -0.846 -0.871 -1.538) 1.960 1.479 ( 2.318 -0.423 -1.428) 2.755 1.511 ( 0.007 -2.222 -0.501) 2.278 1.523 ( 0.996 0.056 1.871) 2.120 1.591 ( -1.204 0.559 -0.974) 1.646 1.613 ( 1.414 1.210 0.109) 1.864 1.637 ( -1.406 2.508 0.449) 2.910 1.671 ( 1.779 1.471 -0.126) 2.312 1.701 ( -1.349 0.363 0.471) 1.474 1.718 ( -0.253 -2.586 1.098) 2.820 1.752 ( -0.541 0.353 0.482) 0.806 1.765 ( 0.656 1.015 0.021) 1.208 1.838 ( -0.356 -0.701 3.529) 3.615 1.889 ( 0.350 -0.650 -3.935) 4.003 1.950 ( -0.677 -0.666 0.953) 1.346 1.971 ( 0.578 -0.133 -0.533) 0.797 2.041 ( -2.036 1.267 -0.070) 2.399 2.084 ( 1.167 0.907 -1.079) 1.830 2.094 ( -3.103 0.612 0.056) 3.163 2.137 ( 1.222 2.010 -1.124) 2.607 2.171 ( -1.634 -0.386 0.694) 1.817 2.207 ( 2.645 -0.950 1.675) 3.272 2.295 ( -1.329 2.807 0.723) 3.189 2.331 ( 1.358 2.434 -0.720) 2.878 2.382 ( -1.043 -1.806 0.745) 2.215 2.405 ( 0.834 -2.297 -0.203) 2.452 2.482 ( -1.219 -0.059 0.606) 1.362 2.509 ( 0.045 -1.711 -1.509) 2.282 2.666 ( -3.043 1.731 -0.873) 3.608 2.728 ( 4.728 1.111 1.852) 5.198 2.950 ( -3.671 -2.113 -2.030) 4.697 2.995 ( 2.900 -2.331 1.373) 3.966 4.273 ( -0.626 1.402 -0.234) 1.553 4.284 ( 0.854 1.422 0.381) 1.702 4.483 ( -3.781 -3.383 -2.219) 5.537 4.534 ( 4.025 -4.123 2.456) 6.263 4.779 ( -1.438 1.976 -0.871) 2.594 4.799 ( 1.615 2.100 0.943) 2.811 4.942 ( -3.717 -0.134 -2.399) 4.426 4.984 ( 3.046 -0.712 1.884) 3.651 6.184 ( -0.413 -0.072 0.411) 0.587 6.194 ( 0.315 -0.462 -0.229) 0.604 6.456 ( -1.012 2.104 1.081) 2.573 6.490 ( 1.329 1.379 -1.243) 2.283 8.112 ( -0.203 0.114 -0.249) 0.341 8.113 ( 0.156 0.097 0.233) 0.297 ======================= Grid point 59 (34/39) ======================= q-point: (-0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -8.971 4.428 2.091) 10.221 0.480 ( -2.512 8.402 6.684) 11.027 0.667 ( -0.395 -0.635 -2.526) 2.634 0.672 ( -1.050 0.464 -1.246) 1.694 0.699 ( 1.652 -0.420 0.592) 1.805 0.785 ( -2.354 4.246 3.014) 5.714 0.798 ( 0.147 1.653 0.771) 1.829 0.801 ( 1.176 0.582 2.658) 2.964 0.853 ( -0.460 1.661 -0.552) 1.810 0.894 ( 4.263 1.517 -0.503) 4.553 0.917 ( -0.372 1.743 0.477) 1.845 0.968 ( 0.618 -1.134 -1.182) 1.750 1.023 ( 1.785 -0.755 -0.945) 2.157 1.048 ( 2.099 -3.237 -0.405) 3.880 1.086 ( 0.750 -1.453 -1.035) 1.936 1.093 ( -0.146 -0.109 3.037) 3.042 1.124 ( 2.140 -1.634 1.014) 2.877 1.135 ( -0.869 -0.401 0.096) 0.962 1.193 ( 0.797 0.578 -1.697) 1.961 1.241 ( 1.350 1.730 1.114) 2.460 1.262 ( -1.288 -1.817 -1.133) 2.499 1.266 ( -1.476 -2.260 -1.624) 3.150 1.314 ( -1.136 -0.358 -2.002) 2.330 1.351 ( -2.106 -0.149 -1.330) 2.495 1.357 ( -1.017 -0.025 -0.878) 1.343 1.407 ( 4.047 -0.943 1.925) 4.579 1.442 ( 2.014 -0.957 -0.035) 2.230 1.503 ( -2.289 -0.077 -1.107) 2.544 1.522 ( 0.141 1.110 -1.193) 1.636 1.536 ( 3.038 0.371 -0.523) 3.104 1.563 ( 0.980 0.455 -0.457) 1.173 1.585 ( -1.415 1.279 -1.712) 2.563 1.630 ( -1.935 -1.719 1.747) 3.123 1.649 ( -1.667 0.163 -3.419) 3.807 1.693 ( -0.080 -0.370 -0.717) 0.810 1.719 ( 0.292 -1.680 0.206) 1.718 1.783 ( 1.158 1.547 2.398) 3.080 1.800 ( 1.652 1.810 1.605) 2.929 1.852 ( -0.197 -1.531 1.147) 1.923 1.887 ( 1.319 0.348 -0.440) 1.433 1.931 ( -1.282 -0.729 -1.040) 1.805 1.969 ( -2.161 0.412 -1.287) 2.549 1.994 ( -1.476 0.577 0.768) 1.761 2.051 ( -1.007 2.403 0.860) 2.744 2.078 ( -0.424 0.972 1.871) 2.151 2.146 ( 1.249 1.343 -0.858) 2.025 2.200 ( 1.930 1.174 0.792) 2.394 2.264 ( 0.022 0.613 1.035) 1.202 2.309 ( 1.660 -1.178 1.774) 2.700 2.337 ( -0.031 -0.106 -0.933) 0.939 2.376 ( -0.315 0.049 1.238) 1.279 2.412 ( 0.248 -2.461 -1.408) 2.846 2.447 ( -2.158 -0.538 -1.141) 2.500 2.470 ( -1.766 -1.325 -0.426) 2.249 2.633 ( -0.501 1.433 0.142) 1.524 2.837 ( -1.819 0.978 -2.089) 2.937 2.853 ( 2.286 -1.945 1.749) 3.474 3.033 ( 0.410 -2.755 -0.258) 2.798 4.265 ( -0.047 0.992 0.001) 0.993 4.299 ( 0.019 1.884 -0.039) 1.885 4.431 ( 0.056 -3.269 0.232) 3.277 4.600 ( -0.047 -5.672 0.244) 5.678 4.759 ( 0.023 1.883 0.055) 1.884 4.847 ( 2.597 0.834 1.446) 3.087 4.855 ( -2.298 2.824 -1.501) 3.938 5.025 ( 0.056 -0.895 -0.056) 0.899 6.182 ( -0.301 0.101 0.479) 0.574 6.197 ( 0.250 -0.368 -0.310) 0.542 6.457 ( -0.249 1.700 1.647) 2.380 6.501 ( 1.233 1.183 -1.507) 2.278 8.109 ( 0.050 0.014 0.050) 0.072 8.118 ( 0.010 -0.041 0.218) 0.222 ======================= Grid point 60 (35/39) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -1.288 4.172 0.544) 4.400 0.487 ( -4.089 -3.131 -6.725) 8.471 0.655 ( 0.051 2.454 3.158) 4.000 0.685 ( 0.262 -1.747 -0.013) 1.766 0.712 ( -2.005 2.609 1.447) 3.594 0.750 ( 2.090 2.649 -2.005) 3.925 0.859 ( 1.325 -1.124 1.225) 2.126 0.866 ( 1.291 1.654 1.460) 2.556 0.919 ( -0.321 0.771 0.977) 1.285 0.940 ( 0.242 -3.128 -1.984) 3.712 0.956 ( -1.248 0.518 0.718) 1.531 0.977 ( 1.094 -0.439 2.933) 3.161 1.012 ( 0.905 1.308 -2.447) 2.919 1.038 ( -2.656 -0.579 -2.756) 3.872 1.075 ( 0.720 1.263 1.292) 1.945 1.104 ( -0.426 -0.558 -0.884) 1.129 1.130 ( 0.728 0.851 1.438) 1.823 1.161 ( -0.503 -1.040 -1.217) 1.678 1.193 ( -0.367 1.011 3.855) 4.002 1.232 ( 2.758 -0.609 -0.099) 2.826 1.255 ( -1.025 0.736 1.133) 1.696 1.288 ( -0.262 2.826 -0.001) 2.838 1.308 ( 3.078 -0.265 1.416) 3.398 1.317 ( -0.090 1.093 -1.882) 2.178 1.345 ( -2.784 -1.041 -2.564) 3.925 1.362 ( -0.914 -0.136 -2.201) 2.387 1.433 ( 1.854 -2.180 0.850) 2.985 1.450 ( -0.755 -3.265 -0.234) 3.359 1.520 ( 1.174 0.109 2.709) 2.954 1.536 ( -3.261 -1.058 0.720) 3.503 1.565 ( 0.051 0.426 -1.373) 1.439 1.579 ( 0.786 -0.143 -0.916) 1.216 1.608 ( -0.519 -0.101 0.137) 0.547 1.621 ( 2.502 -1.080 -0.748) 2.827 1.657 ( -0.359 0.642 0.538) 0.911 1.682 ( -0.383 -1.302 -1.823) 2.273 1.852 ( -0.893 1.147 -0.191) 1.466 1.857 ( -0.266 0.864 0.315) 0.957 1.885 ( 0.701 0.617 2.456) 2.628 1.890 ( 0.846 0.211 1.206) 1.488 1.928 ( -1.138 1.234 -1.077) 1.995 1.939 ( 0.825 0.159 -1.913) 2.090 2.050 ( 1.217 2.338 1.390) 2.980 2.066 ( -0.948 2.385 -0.098) 2.568 2.117 ( 0.352 -1.424 1.925) 2.420 2.144 ( -0.487 -2.468 -0.546) 2.574 2.254 ( -0.399 0.499 0.820) 1.040 2.260 ( -2.240 0.183 0.806) 2.387 2.279 ( 1.454 0.035 -1.086) 1.815 2.287 ( -0.052 -0.324 -1.853) 1.881 2.387 ( 1.406 -0.422 0.240) 1.488 2.394 ( -0.911 -0.934 -0.252) 1.329 2.431 ( 0.717 0.672 0.149) 0.994 2.439 ( -0.058 -0.025 -0.535) 0.538 2.696 ( 1.394 1.560 1.413) 2.525 2.723 ( -2.204 -0.728 -1.278) 2.650 2.926 ( 1.630 -0.718 1.025) 2.055 2.946 ( -1.205 -2.370 -0.908) 2.810 4.311 ( 1.289 2.290 0.658) 2.709 4.326 ( -1.491 2.198 -0.795) 2.772 4.403 ( 2.395 -2.940 1.479) 4.070 4.434 ( -2.542 -4.393 -1.449) 5.279 4.826 ( 1.287 1.482 0.825) 2.129 4.838 ( -0.544 0.474 -0.318) 0.789 4.952 ( 1.405 0.849 0.822) 1.836 4.972 ( -1.678 -0.827 -1.022) 2.132 6.187 ( -0.072 0.156 0.315) 0.359 6.190 ( -0.061 -0.199 -0.007) 0.208 6.502 ( -0.055 1.286 0.533) 1.393 6.515 ( 0.187 0.148 -0.709) 0.748 8.111 ( 0.060 -0.035 0.044) 0.082 8.113 ( -0.057 -0.195 -0.126) 0.239 ======================= Grid point 61 (36/39) ======================= q-point: ( 0.20 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 6.755 2.803 0.535) 7.333 0.546 ( 8.476 -2.631 6.594) 11.056 0.668 ( -0.178 0.508 -0.281) 0.607 0.686 ( -0.733 1.105 0.104) 1.330 0.701 ( 0.525 2.657 1.623) 3.157 0.772 ( 1.421 0.386 -1.354) 2.000 0.851 ( -1.585 -0.854 -2.445) 3.037 0.878 ( -0.810 -1.793 -1.808) 2.672 0.894 ( -5.323 4.005 0.813) 6.711 0.915 ( 0.074 2.683 -1.775) 3.217 0.939 ( -1.129 2.189 -1.768) 3.033 0.951 ( -1.955 -0.483 3.060) 3.663 1.002 ( -1.058 -2.213 -2.285) 3.352 1.026 ( -1.615 -1.539 1.529) 2.705 1.046 ( -1.220 0.877 -0.106) 1.506 1.097 ( 0.277 -0.929 1.832) 2.072 1.133 ( -0.626 -0.670 -0.811) 1.224 1.152 ( -0.254 -1.995 1.525) 2.524 1.176 ( -2.624 0.401 -1.129) 2.885 1.215 ( -2.616 -1.768 -1.678) 3.576 1.251 ( -0.238 2.183 0.070) 2.197 1.279 ( -0.039 1.249 0.847) 1.509 1.295 ( 2.922 0.896 0.047) 3.056 1.341 ( 0.602 0.527 1.667) 1.849 1.362 ( 2.252 -0.434 -1.179) 2.579 1.399 ( -0.908 1.008 -2.827) 3.135 1.409 ( 2.262 -2.995 1.941) 4.225 1.479 ( 1.607 -3.489 0.108) 3.842 1.499 ( -1.986 2.140 -0.179) 2.925 1.529 ( -1.532 -0.720 1.362) 2.173 1.561 ( -0.958 0.963 0.026) 1.358 1.582 ( 0.092 -0.731 -0.592) 0.945 1.610 ( 1.730 0.798 -0.106) 1.908 1.645 ( 1.455 -0.868 -0.532) 1.776 1.670 ( 1.535 0.171 -0.386) 1.592 1.690 ( 1.012 -0.824 0.186) 1.318 1.828 ( -1.545 2.303 1.722) 3.265 1.869 ( -0.623 -0.786 1.582) 1.873 1.878 ( -1.227 1.416 -1.903) 2.671 1.881 ( -1.681 0.765 -1.037) 2.118 1.917 ( 0.757 0.369 -1.022) 1.324 1.932 ( 0.119 -1.143 0.682) 1.336 2.059 ( 0.651 2.707 -0.959) 2.944 2.089 ( 1.647 1.631 0.339) 2.342 2.121 ( -0.251 -0.834 -0.286) 0.916 2.158 ( 1.112 -1.804 0.357) 2.149 2.213 ( -2.931 1.749 0.222) 3.420 2.257 ( -0.416 -2.084 2.060) 2.960 2.285 ( 0.061 -0.268 0.058) 0.281 2.304 ( 1.148 -1.447 -0.929) 2.067 2.381 ( 0.803 1.782 -0.302) 1.978 2.417 ( 1.035 -0.809 -0.494) 1.403 2.435 ( 0.809 0.448 -0.376) 0.998 2.448 ( 1.034 -0.212 -0.029) 1.056 2.691 ( -0.167 2.968 -0.418) 3.002 2.759 ( 2.895 -2.448 1.552) 4.097 2.896 ( -2.563 1.161 -1.095) 3.020 2.951 ( 0.126 -3.336 0.515) 3.378 4.297 ( -0.700 2.165 -0.295) 2.294 4.346 ( 1.215 0.346 0.584) 1.392 4.381 ( -1.192 -0.038 -0.939) 1.518 4.467 ( 2.155 -5.237 0.983) 5.748 4.808 ( -1.197 1.748 -0.645) 2.215 4.836 ( -0.624 -0.761 -0.248) 1.015 4.937 ( -0.767 2.735 -0.258) 2.852 4.987 ( 0.760 -1.810 0.637) 2.064 6.187 ( -0.133 0.016 0.158) 0.207 6.189 ( -0.125 -0.085 0.055) 0.161 6.504 ( -0.215 1.058 0.425) 1.160 6.510 ( 0.140 0.519 -0.672) 0.861 8.111 ( 0.015 0.050 -0.044) 0.068 8.114 ( 0.162 -0.270 0.040) 0.317 ======================= Grid point 62 (37/39) ======================= q-point: ( 0.40 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 3.501 3.577 -0.418) 5.023 0.641 ( -0.770 2.405 0.383) 2.555 0.679 ( -0.859 -0.945 0.733) 1.472 0.682 ( 1.100 -0.967 -2.171) 2.619 0.713 ( -2.436 3.187 1.172) 4.179 0.745 ( -3.663 3.380 -2.556) 5.601 0.807 ( -2.669 1.630 0.522) 3.171 0.832 ( 0.458 -2.870 2.151) 3.616 0.852 ( 1.729 -1.094 -2.470) 3.207 0.884 ( -3.110 -0.390 2.079) 3.761 0.896 ( 0.669 -1.200 1.419) 1.975 0.938 ( -0.984 -1.088 -1.464) 2.072 0.971 ( -0.208 0.575 -1.696) 1.803 0.995 ( 1.072 -2.725 -1.465) 3.275 1.094 ( -0.568 0.086 0.171) 0.599 1.097 ( 1.216 0.993 2.941) 3.334 1.110 ( 0.431 2.099 -0.049) 2.143 1.146 ( -0.590 2.013 1.506) 2.582 1.177 ( 1.405 -2.210 1.062) 2.826 1.207 ( 1.446 -3.342 0.579) 3.687 1.266 ( 1.483 2.855 0.414) 3.244 1.300 ( -0.592 0.116 2.205) 2.286 1.313 ( -0.612 0.945 -1.996) 2.292 1.343 ( -0.686 -1.752 -1.914) 2.684 1.389 ( 2.028 2.482 1.129) 3.398 1.390 ( 1.303 1.063 -2.682) 3.165 1.443 ( 1.611 -1.735 0.281) 2.384 1.459 ( -1.304 -1.915 -3.235) 3.979 1.476 ( -2.112 0.264 0.153) 2.134 1.503 ( -1.727 -1.082 0.863) 2.213 1.560 ( 0.789 1.397 3.399) 3.758 1.616 ( 0.714 -1.981 2.510) 3.276 1.628 ( 0.981 1.507 -0.150) 1.805 1.674 ( 1.034 -1.460 -0.413) 1.836 1.700 ( 1.019 0.706 0.655) 1.402 1.704 ( 1.202 0.430 -0.701) 1.456 1.808 ( -2.330 1.030 -1.383) 2.899 1.810 ( -2.554 0.831 -2.567) 3.716 1.835 ( -0.830 1.860 1.854) 2.754 1.888 ( -0.164 -1.471 0.772) 1.670 1.921 ( 0.655 -0.630 -0.707) 1.151 1.939 ( 0.332 -1.498 -0.162) 1.543 2.077 ( 2.132 1.623 -0.623) 2.751 2.104 ( 0.895 -0.290 -0.557) 1.093 2.124 ( -0.358 1.801 -1.082) 2.131 2.162 ( -0.956 2.967 1.788) 3.593 2.170 ( -1.456 -1.891 -0.997) 2.587 2.226 ( -2.433 -1.852 -0.747) 3.147 2.301 ( 1.217 -0.299 0.965) 1.582 2.319 ( -0.246 -2.529 0.781) 2.658 2.400 ( 0.818 2.909 -0.503) 3.063 2.410 ( -0.045 1.576 -0.755) 1.748 2.468 ( 1.478 -0.563 0.105) 1.585 2.474 ( 1.467 -1.112 0.304) 1.866 2.702 ( 1.157 3.281 0.499) 3.515 2.772 ( -2.415 -2.100 -1.276) 3.445 2.884 ( 1.894 1.221 1.371) 2.638 2.944 ( -1.007 -3.519 -0.201) 3.666 4.298 ( 0.703 2.240 0.611) 2.426 4.349 ( -0.972 0.196 -0.735) 1.234 4.383 ( 1.591 0.316 0.801) 1.809 4.471 ( -1.645 -5.169 -1.332) 5.585 4.804 ( 0.868 1.660 0.585) 1.963 4.831 ( 0.234 -0.633 0.217) 0.709 4.932 ( 0.268 2.490 0.326) 2.525 4.982 ( -1.216 -1.958 -0.654) 2.395 6.186 ( -0.265 -0.053 0.137) 0.303 6.186 ( -0.057 -0.116 -0.026) 0.132 6.503 ( -0.363 1.157 0.291) 1.247 6.508 ( 0.347 0.653 -0.574) 0.936 8.112 ( 0.107 0.186 0.070) 0.225 8.116 ( 0.032 -0.184 -0.048) 0.193 ======================= Grid point 63 (38/39) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -5.131 5.025 2.124) 7.489 0.637 ( -1.379 -0.050 -0.360) 1.426 0.665 ( 0.595 3.129 2.607) 4.116 0.668 ( -0.545 0.886 1.315) 1.676 0.716 ( 0.491 0.727 -0.563) 1.043 0.732 ( 4.242 2.785 -0.727) 5.127 0.797 ( 0.355 -1.876 0.435) 1.959 0.810 ( 1.247 -1.473 0.297) 1.952 0.859 ( -1.659 -0.552 0.720) 1.892 0.899 ( 1.281 -3.304 -1.796) 3.973 0.918 ( 1.191 0.513 1.785) 2.206 0.948 ( 0.964 -2.805 1.943) 3.546 0.971 ( 2.615 0.595 -2.562) 3.709 0.997 ( 1.158 -1.870 -4.009) 4.572 1.097 ( 0.110 0.519 0.201) 0.568 1.098 ( -1.155 0.180 0.126) 1.176 1.127 ( -2.594 5.667 0.360) 6.243 1.167 ( 0.574 2.593 0.051) 2.656 1.197 ( -0.214 -0.837 0.521) 1.008 1.229 ( 0.942 -2.347 -2.291) 3.413 1.259 ( -3.523 1.789 1.422) 4.199 1.283 ( -1.636 1.048 -0.037) 1.944 1.307 ( 0.635 -0.280 1.089) 1.291 1.320 ( 0.499 -0.412 1.272) 1.427 1.377 ( -0.083 -0.576 -2.273) 2.346 1.400 ( -0.954 -0.806 -0.304) 1.286 1.428 ( 1.920 -0.109 0.206) 1.934 1.454 ( -3.222 -1.659 -0.577) 3.670 1.483 ( 3.309 0.212 -0.763) 3.403 1.510 ( 2.579 -1.527 0.351) 3.018 1.604 ( -0.244 0.987 0.464) 1.118 1.620 ( -0.452 1.665 -1.373) 2.205 1.645 ( -0.414 -2.364 1.757) 2.974 1.681 ( 0.307 -2.253 -1.262) 2.601 1.698 ( -1.406 1.789 0.422) 2.314 1.714 ( -0.276 0.563 -0.406) 0.747 1.758 ( -0.445 0.680 1.065) 1.340 1.777 ( 0.743 -0.480 -0.141) 0.895 1.850 ( -0.606 1.941 2.601) 3.301 1.889 ( 0.658 -0.204 -1.175) 1.362 1.924 ( -0.112 -0.664 0.153) 0.691 1.947 ( 1.121 -1.635 -1.083) 2.259 2.073 ( -2.446 1.465 -0.021) 2.851 2.098 ( -2.536 -0.585 -0.519) 2.653 2.116 ( 1.072 1.581 -0.527) 1.981 2.146 ( 2.234 -1.046 0.882) 2.619 2.191 ( -0.050 1.498 0.491) 1.577 2.201 ( 1.194 0.391 0.660) 1.420 2.309 ( -0.891 -0.931 0.171) 1.300 2.329 ( 1.000 -2.470 0.097) 2.666 2.398 ( -0.700 2.543 -0.430) 2.673 2.403 ( -0.099 2.245 -0.045) 2.248 2.475 ( -0.928 -0.651 -0.130) 1.141 2.480 ( -0.763 -1.227 -0.892) 1.698 2.711 ( -2.201 2.313 -0.454) 3.225 2.744 ( 2.160 -0.165 1.424) 2.592 2.910 ( -1.743 -0.794 -1.082) 2.200 2.936 ( 1.756 -2.696 0.639) 3.280 4.314 ( -1.277 2.370 -0.915) 2.843 4.330 ( 1.367 2.281 1.060) 2.863 4.407 ( -2.593 -2.701 -1.558) 4.055 4.439 ( 2.395 -4.233 1.701) 5.153 4.819 ( -1.129 1.446 -0.761) 1.986 4.831 ( 0.581 0.541 0.276) 0.840 4.944 ( -1.150 0.535 -0.873) 1.540 4.964 ( 1.847 -1.103 1.057) 2.397 6.183 ( -0.136 0.048 0.218) 0.261 6.186 ( 0.074 -0.238 0.069) 0.259 6.498 ( -0.348 1.491 0.290) 1.558 6.511 ( 0.566 0.337 -0.507) 0.831 8.114 ( -0.109 0.083 -0.132) 0.190 8.115 ( 0.051 0.045 0.089) 0.112 ======================= Grid point 64 (39/39) ======================= q-point: (-0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -4.934 7.204 -0.115) 8.732 0.609 ( -2.267 0.754 0.931) 2.564 0.657 ( -1.228 -0.267 -0.295) 1.291 0.686 ( -0.852 -2.314 -2.097) 3.237 0.726 ( -1.324 4.761 3.314) 5.950 0.772 ( 0.363 1.849 -4.112) 4.523 0.819 ( 0.043 -1.363 1.315) 1.894 0.831 ( 0.049 -0.612 1.170) 1.321 0.898 ( 3.911 -0.438 0.730) 4.002 0.908 ( 0.180 1.726 -0.679) 1.863 0.931 ( 2.489 -2.271 0.530) 3.411 0.957 ( 2.286 -2.925 0.474) 3.742 1.003 ( 0.965 0.590 -0.473) 1.226 1.025 ( 4.074 -2.222 -0.441) 4.661 1.063 ( -1.838 8.307 0.948) 8.561 1.100 ( -0.497 0.855 0.440) 1.082 1.120 ( 1.278 -0.376 0.406) 1.393 1.159 ( 0.043 2.054 0.187) 2.063 1.189 ( 0.778 -1.477 -1.677) 2.366 1.199 ( -1.149 -1.919 -0.865) 2.399 1.239 ( 0.422 -0.227 -0.809) 0.940 1.281 ( -0.718 -0.276 2.460) 2.577 1.315 ( -0.551 -1.915 -0.296) 2.015 1.334 ( -2.041 -0.863 0.900) 2.391 1.359 ( 0.226 1.150 -0.091) 1.176 1.370 ( 1.011 -0.660 0.094) 1.211 1.433 ( 0.859 -0.797 0.547) 1.293 1.468 ( -0.619 -4.856 -1.096) 5.016 1.494 ( -1.299 1.112 0.100) 1.713 1.541 ( 1.602 -2.107 0.254) 2.659 1.587 ( 0.831 3.018 -2.525) 4.021 1.603 ( -0.503 0.805 -0.350) 1.012 1.622 ( -2.192 0.677 -0.582) 2.367 1.631 ( -2.157 -1.564 -3.084) 4.076 1.685 ( -1.651 0.190 -0.619) 1.773 1.698 ( 0.614 -1.160 -0.613) 1.448 1.810 ( 1.514 0.927 3.756) 4.154 1.824 ( 1.764 -0.255 3.267) 3.721 1.861 ( 0.014 2.394 0.309) 2.414 1.900 ( 1.039 -0.061 0.526) 1.166 1.917 ( -0.268 0.025 -1.334) 1.361 1.948 ( 0.494 -1.856 -1.058) 2.193 2.033 ( -1.108 2.808 0.946) 3.163 2.083 ( -0.237 -1.029 0.719) 1.277 2.110 ( -1.403 2.818 0.175) 3.153 2.160 ( -0.859 -1.128 0.468) 1.493 2.222 ( 2.909 1.596 -0.439) 3.347 2.255 ( 1.751 -0.991 1.821) 2.714 2.290 ( -0.846 -0.062 -0.836) 1.191 2.328 ( -0.858 -3.261 -1.642) 3.751 2.379 ( -0.678 2.336 -0.162) 2.438 2.402 ( -0.189 0.932 0.592) 1.120 2.436 ( -1.672 -0.273 -0.580) 1.790 2.451 ( -1.045 -0.929 -0.239) 1.419 2.683 ( -0.808 3.564 0.337) 3.670 2.776 ( -1.191 -4.382 0.051) 4.541 2.885 ( 1.047 2.817 -0.074) 3.007 2.958 ( 0.422 -3.787 -0.185) 3.815 4.295 ( -0.024 2.015 -0.146) 2.021 4.355 ( -0.295 -3.374 -0.131) 3.389 4.367 ( -0.084 4.228 0.319) 4.241 4.475 ( -0.359 -5.628 0.202) 5.643 4.801 ( 0.196 1.803 0.041) 1.815 4.832 ( 0.324 -1.094 0.041) 1.142 4.935 ( 0.264 3.321 -0.043) 3.331 4.993 ( 0.272 -2.089 0.002) 2.107 6.185 ( -0.051 0.171 0.286) 0.337 6.189 ( 0.094 -0.300 0.114) 0.334 6.498 ( -0.131 1.611 0.469) 1.683 6.516 ( 0.471 -0.001 -0.629) 0.786 8.111 ( -0.075 0.165 -0.090) 0.202 8.115 ( -0.068 -0.181 -0.018) 0.195 =================== 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 3/9000 10.0 3.856 2.431 2.725 0.000 0.414 0.000 3/9000 20.0 1.081 0.728 0.792 0.000 0.114 0.000 3/9000 30.0 0.624 0.432 0.466 0.000 0.071 0.000 3/9000 40.0 0.450 0.317 0.337 0.000 0.056 0.000 3/9000 50.0 0.359 0.258 0.268 0.000 0.049 0.000 3/9000 60.0 0.302 0.220 0.224 0.000 0.045 0.000 3/9000 70.0 0.262 0.194 0.193 0.000 0.041 0.000 3/9000 80.0 0.232 0.174 0.170 0.000 0.038 0.000 3/9000 90.0 0.209 0.158 0.152 0.000 0.036 0.000 3/9000 100.0 0.190 0.145 0.138 0.000 0.034 0.000 3/9000 110.0 0.174 0.133 0.126 0.000 0.032 0.000 3/9000 120.0 0.161 0.124 0.116 0.000 0.030 0.000 3/9000 130.0 0.150 0.116 0.108 0.000 0.028 0.000 3/9000 140.0 0.140 0.108 0.100 0.000 0.026 0.000 3/9000 150.0 0.131 0.102 0.094 0.000 0.025 0.000 3/9000 160.0 0.123 0.096 0.088 0.000 0.024 0.000 3/9000 170.0 0.117 0.091 0.083 0.000 0.023 0.000 3/9000 180.0 0.111 0.087 0.079 0.000 0.022 0.000 3/9000 190.0 0.105 0.083 0.075 0.000 0.021 0.000 3/9000 200.0 0.100 0.079 0.071 0.000 0.020 0.000 3/9000 210.0 0.095 0.075 0.068 0.000 0.019 0.000 3/9000 220.0 0.091 0.072 0.065 0.000 0.018 0.000 3/9000 230.0 0.088 0.069 0.062 0.000 0.018 0.000 3/9000 240.0 0.084 0.066 0.060 0.000 0.017 0.000 3/9000 250.0 0.081 0.064 0.057 0.000 0.016 0.000 3/9000 260.0 0.078 0.062 0.055 0.000 0.016 0.000 3/9000 270.0 0.075 0.060 0.053 0.000 0.015 0.000 3/9000 280.0 0.072 0.058 0.051 0.000 0.015 0.000 3/9000 290.0 0.070 0.056 0.050 0.000 0.014 0.000 3/9000 300.0 0.068 0.054 0.048 0.000 0.014 0.000 3/9000 310.0 0.066 0.052 0.047 0.000 0.013 0.000 3/9000 320.0 0.064 0.051 0.045 0.000 0.013 0.000 3/9000 330.0 0.062 0.049 0.044 0.000 0.013 0.000 3/9000 340.0 0.060 0.048 0.043 0.000 0.012 0.000 3/9000 350.0 0.058 0.046 0.041 0.000 0.012 0.000 3/9000 360.0 0.057 0.045 0.040 0.000 0.012 0.000 3/9000 370.0 0.055 0.044 0.039 0.000 0.011 0.000 3/9000 380.0 0.054 0.043 0.038 0.000 0.011 0.000 3/9000 390.0 0.053 0.042 0.037 0.000 0.011 0.000 3/9000 400.0 0.051 0.041 0.036 0.000 0.011 0.000 3/9000 410.0 0.050 0.040 0.035 0.000 0.010 0.000 3/9000 420.0 0.049 0.039 0.035 0.000 0.010 0.000 3/9000 430.0 0.048 0.038 0.034 0.000 0.010 0.000 3/9000 440.0 0.047 0.037 0.033 0.000 0.010 0.000 3/9000 450.0 0.046 0.036 0.032 0.000 0.009 0.000 3/9000 460.0 0.045 0.036 0.032 0.000 0.009 0.000 3/9000 470.0 0.044 0.035 0.031 0.000 0.009 0.000 3/9000 480.0 0.043 0.034 0.030 0.000 0.009 0.000 3/9000 490.0 0.042 0.034 0.030 0.000 0.009 0.000 3/9000 500.0 0.041 0.033 0.029 0.000 0.009 0.000 3/9000 510.0 0.040 0.032 0.029 0.000 0.008 0.000 3/9000 520.0 0.040 0.032 0.028 0.000 0.008 0.000 3/9000 530.0 0.039 0.031 0.027 0.000 0.008 0.000 3/9000 540.0 0.038 0.031 0.027 0.000 0.008 0.000 3/9000 550.0 0.038 0.030 0.026 0.000 0.008 0.000 3/9000 560.0 0.037 0.029 0.026 0.000 0.008 0.000 3/9000 570.0 0.036 0.029 0.026 0.000 0.008 0.000 3/9000 580.0 0.036 0.028 0.025 0.000 0.007 0.000 3/9000 590.0 0.035 0.028 0.025 0.000 0.007 0.000 3/9000 600.0 0.034 0.028 0.024 0.000 0.007 0.000 3/9000 610.0 0.034 0.027 0.024 0.000 0.007 0.000 3/9000 620.0 0.033 0.027 0.024 0.000 0.007 0.000 3/9000 630.0 0.033 0.026 0.023 0.000 0.007 0.000 3/9000 640.0 0.032 0.026 0.023 0.000 0.007 0.000 3/9000 650.0 0.032 0.025 0.022 0.000 0.007 0.000 3/9000 660.0 0.031 0.025 0.022 0.000 0.007 0.000 3/9000 670.0 0.031 0.025 0.022 0.000 0.006 0.000 3/9000 680.0 0.030 0.024 0.021 0.000 0.006 0.000 3/9000 690.0 0.030 0.024 0.021 0.000 0.006 0.000 3/9000 700.0 0.030 0.024 0.021 0.000 0.006 0.000 3/9000 710.0 0.029 0.023 0.021 0.000 0.006 0.000 3/9000 720.0 0.029 0.023 0.020 0.000 0.006 0.000 3/9000 730.0 0.028 0.023 0.020 0.000 0.006 0.000 3/9000 740.0 0.028 0.022 0.020 0.000 0.006 0.000 3/9000 750.0 0.028 0.022 0.019 0.000 0.006 0.000 3/9000 760.0 0.027 0.022 0.019 0.000 0.006 0.000 3/9000 770.0 0.027 0.022 0.019 0.000 0.006 0.000 3/9000 780.0 0.027 0.021 0.019 0.000 0.006 0.000 3/9000 790.0 0.026 0.021 0.019 0.000 0.005 0.000 3/9000 800.0 0.026 0.021 0.018 0.000 0.005 0.000 3/9000 810.0 0.026 0.021 0.018 0.000 0.005 0.000 3/9000 820.0 0.025 0.020 0.018 0.000 0.005 0.000 3/9000 830.0 0.025 0.020 0.018 0.000 0.005 0.000 3/9000 840.0 0.025 0.020 0.017 0.000 0.005 0.000 3/9000 850.0 0.024 0.020 0.017 0.000 0.005 0.000 3/9000 860.0 0.024 0.019 0.017 0.000 0.005 0.000 3/9000 870.0 0.024 0.019 0.017 0.000 0.005 0.000 3/9000 880.0 0.024 0.019 0.017 0.000 0.005 0.000 3/9000 890.0 0.023 0.019 0.016 0.000 0.005 0.000 3/9000 900.0 0.023 0.018 0.016 0.000 0.005 0.000 3/9000 910.0 0.023 0.018 0.016 0.000 0.005 0.000 3/9000 920.0 0.023 0.018 0.016 0.000 0.005 0.000 3/9000 930.0 0.022 0.018 0.016 0.000 0.005 0.000 3/9000 940.0 0.022 0.018 0.016 0.000 0.005 0.000 3/9000 950.0 0.022 0.018 0.015 0.000 0.005 0.000 3/9000 960.0 0.022 0.017 0.015 0.000 0.005 0.000 3/9000 970.0 0.021 0.017 0.015 0.000 0.004 0.000 3/9000 980.0 0.021 0.017 0.015 0.000 0.004 0.000 3/9000 990.0 0.021 0.017 0.015 0.000 0.004 0.000 3/9000 1000.0 0.021 0.017 0.015 0.000 0.004 0.000 3/9000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:52:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|