----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:14:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.230795660000000 4.230795660000000 12.665243869999999 b 4.230795660000000 -4.230795660000000 12.665243869999999 c 4.230795660000000 4.230795660000000 -12.665243869999999 Atomic positions (fractional): *1 Nd 0.71736728068722 0.59640611655315 0.39296249954043 144.242 *2 Nd 0.41609276604550 0.91609276604550 0.50000000000000 144.242 *3 Nd 0.99404509705131 0.62500000000000 0.86904509705131 144.242 4 Nd 0.33390723395450 0.33390723395450 0.00000000000000 144.242 5 Nd 0.03263271931278 0.92559521885321 0.37903883586592 144.242 6 Nd 0.54655638298728 0.65359388344685 0.62096116413408 144.242 7 Nd 0.75595490294869 0.12500000000000 0.13095490294869 144.242 8 Nd 0.34640611655315 0.96736728068722 0.89296249954043 144.242 9 Nd 0.37500000000000 0.24404509705131 0.36904509705131 144.242 10 Nd 0.66609276604550 0.66609276604550 0.00000000000000 144.242 11 Nd 0.07440478114679 0.45344361701272 0.10703750045957 144.242 12 Nd 0.87500000000000 0.00595490294869 0.63095490294869 144.242 13 Nd 0.08390723395450 0.58390723395450 0.50000000000000 144.242 14 Nd 0.67559521885321 0.28263271931278 0.87903883586592 144.242 15 Nd 0.20344361701272 0.32440478114679 0.60703750045957 144.242 16 Nd 0.40359388344685 0.79655638298728 0.12096116413408 144.242 *17 S 0.71684890333011 0.82157984828699 0.74590495532932 32.065 *18 S 0.35800689700778 0.60594789758480 0.09880048857005 32.065 19 S 0.24285259098525 0.64405210241520 0.25205899942298 32.065 20 S 0.50714740901475 0.25920640843773 0.90119951142995 32.065 21 S 0.39199310299222 0.99079359156227 0.74794100057702 32.065 22 S 0.07567489295768 0.97094394800079 0.25409504467068 32.065 23 S 0.03315109666989 0.27905605199921 0.60473094495689 32.065 *24 S 0.06545450653992 0.15366785469538 0.75021958784641 32.065 25 S 0.68476508130649 0.93454549346008 0.08821334815546 32.065 26 S 0.67432510704233 0.42842015171301 0.39526905504311 32.065 27 S 0.84633214530462 0.59655173315103 0.91178665184454 32.065 28 S 0.57157984828699 0.96684890333011 0.24590495532932 32.065 29 S 0.72094394800079 0.32567489295768 0.75409504467068 32.065 30 S 0.40344826684897 0.31523491869351 0.24978041215359 32.065 31 S 0.35594789758480 0.60800689700778 0.59880048857005 32.065 32 S 0.39405210241520 0.49285259098525 0.75205899942298 32.065 33 S 0.02905605199921 0.28315109666989 0.10473094495688 32.065 34 S 0.00920640843773 0.75714740901475 0.40119951142995 32.065 35 S 0.90366785469538 0.31545450653992 0.25021958784641 32.065 36 S 0.17842015171301 0.92432510704232 0.89526905504311 32.065 37 S 0.06523491869351 0.65344826684897 0.74978041215359 32.065 38 S 0.74079359156227 0.64199310299222 0.24794100057702 32.065 39 S 0.68454549346008 0.93476508130649 0.58821334815546 32.065 40 S 0.34655173315103 0.09633214530462 0.41178665184454 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.461591320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461591320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 25.330487739999999 Atomic positions (fractional): *1 Nd 0.13600066770318 0.25696183183725 0.46040544884997 144.242 > 1 *2 Nd 0.50000000000000 0.00000000000000 0.41609276604550 144.242 > 2 *3 Nd 0.25000000000000 0.61904509705131 0.37500000000000 144.242 > 3 4 Nd 0.00000000000000 0.00000000000000 0.33390723395450 144.242 > 4 5 Nd 0.63600066770318 0.74303816816275 0.28959455115003 144.242 > 5 6 Nd 0.36399933229682 0.25696183183725 0.28959455115003 144.242 > 6 7 Nd 0.75000000000000 0.38095490294869 0.37500000000000 144.242 > 7 8 Nd 0.75696183183725 0.13600066770318 0.21040544884997 144.242 > 8 9 Nd 0.11904509705131 0.25000000000000 0.12500000000000 144.242 > 9 10 Nd 0.50000000000000 0.50000000000000 0.16609276604550 144.242 > 10 11 Nd 0.24303816816275 0.86399933229682 0.21040544884997 144.242 > 11 12 Nd 0.88095490294869 0.75000000000000 0.12500000000000 144.242 > 12 13 Nd 0.50000000000000 0.00000000000000 0.08390723395450 144.242 > 13 14 Nd 0.24303816816275 0.63600066770318 0.03959455115003 144.242 > 14 15 Nd 0.86399933229682 0.74303816816275 0.46040544884997 144.242 > 15 16 Nd 0.75696183183725 0.36399933229682 0.03959455115003 144.242 > 16 17 Nd 0.63600066770318 0.75696183183725 0.96040544884997 144.242 > 1 18 Nd 0.00000000000000 0.50000000000000 0.91609276604550 144.242 > 2 19 Nd 0.75000000000000 0.11904509705131 0.87500000000000 144.242 > 3 20 Nd 0.50000000000000 0.50000000000000 0.83390723395450 144.242 > 4 21 Nd 0.13600066770318 0.24303816816275 0.78959455115003 144.242 > 5 22 Nd 0.86399933229682 0.75696183183725 0.78959455115003 144.242 > 6 23 Nd 0.25000000000000 0.88095490294869 0.87500000000000 144.242 > 7 24 Nd 0.25696183183725 0.63600066770318 0.71040544884997 144.242 > 8 25 Nd 0.61904509705131 0.75000000000000 0.62500000000000 144.242 > 9 26 Nd 0.00000000000000 0.00000000000000 0.66609276604550 144.242 > 10 27 Nd 0.74303816816275 0.36399933229682 0.71040544884997 144.242 > 11 28 Nd 0.38095490294869 0.25000000000000 0.62500000000000 144.242 > 12 29 Nd 0.00000000000000 0.50000000000000 0.58390723395450 144.242 > 13 30 Nd 0.74303816816275 0.13600066770318 0.53959455115003 144.242 > 14 31 Nd 0.36399933229682 0.24303816816275 0.96040544884997 144.242 > 15 32 Nd 0.25696183183725 0.86399933229682 0.53959455115003 144.242 > 16 *33 S 0.42531795014310 0.32058700518622 0.39626189814389 32.065 > 17 *34 S 0.17337074457354 0.92542974399651 0.43257715301127 32.065 > 18 35 S 0.32662925542646 0.92542974399651 0.31742284698873 32.065 > 19 36 S 0.82662925542646 0.07457025600349 0.43257715301127 32.065 > 20 37 S 0.67337074457354 0.07457025600349 0.31742284698873 32.065 > 21 38 S 0.57468204985690 0.67941299481378 0.39626189814389 32.065 > 22 39 S 0.92531795014310 0.67941299481378 0.35373810185611 32.065 > 23 *40 S 0.91921646800094 0.83100311984548 0.23445138669445 32.065 > 24 41 S 0.66899688015452 0.41921646800093 0.26554861330555 32.065 > 25 42 S 0.07468204985690 0.32058700518622 0.35373810185611 32.065 > 26 43 S 0.33100311984548 0.58078353199906 0.26554861330555 32.065 > 27 44 S 0.82058700518622 0.42531795014310 0.14626189814389 32.065 > 28 45 S 0.17941299481378 0.57468204985690 0.14626189814389 32.065 > 29 46 S 0.08078353199907 0.16899688015452 0.23445138669445 32.065 > 30 47 S 0.42542974399651 0.17337074457354 0.18257715301127 32.065 > 31 48 S 0.42542974399651 0.32662925542646 0.06742284698873 32.065 > 32 49 S 0.17941299481378 0.92531795014310 0.10373810185611 32.065 > 33 50 S 0.57457025600349 0.82662925542646 0.18257715301127 32.065 > 34 51 S 0.83100311984548 0.41921646800093 0.48445138669445 32.065 > 35 52 S 0.82058700518622 0.07468204985690 0.10373810185611 32.065 > 36 53 S 0.16899688015452 0.58078353199906 0.48445138669445 32.065 > 37 54 S 0.57457025600349 0.67337074457354 0.06742284698873 32.065 > 38 55 S 0.91921646800094 0.66899688015452 0.01554861330555 32.065 > 39 56 S 0.08078353199907 0.33100311984548 0.01554861330555 32.065 > 40 57 S 0.92531795014310 0.82058700518622 0.89626189814389 32.065 > 17 58 S 0.67337074457354 0.42542974399651 0.93257715301127 32.065 > 18 59 S 0.82662925542646 0.42542974399651 0.81742284698873 32.065 > 19 60 S 0.32662925542646 0.57457025600349 0.93257715301127 32.065 > 20 61 S 0.17337074457354 0.57457025600349 0.81742284698873 32.065 > 21 62 S 0.07468204985690 0.17941299481378 0.89626189814389 32.065 > 22 63 S 0.42531795014310 0.17941299481378 0.85373810185611 32.065 > 23 64 S 0.41921646800093 0.33100311984548 0.73445138669445 32.065 > 24 65 S 0.16899688015452 0.91921646800094 0.76554861330555 32.065 > 25 66 S 0.57468204985690 0.82058700518622 0.85373810185611 32.065 > 26 67 S 0.83100311984548 0.08078353199907 0.76554861330555 32.065 > 27 68 S 0.32058700518622 0.92531795014310 0.64626189814389 32.065 > 28 69 S 0.67941299481378 0.07468204985690 0.64626189814389 32.065 > 29 70 S 0.58078353199906 0.66899688015452 0.73445138669445 32.065 > 30 71 S 0.92542974399651 0.67337074457354 0.68257715301127 32.065 > 31 72 S 0.92542974399651 0.82662925542646 0.56742284698873 32.065 > 32 73 S 0.67941299481378 0.42531795014310 0.60373810185611 32.065 > 33 74 S 0.07457025600349 0.32662925542646 0.68257715301127 32.065 > 34 75 S 0.33100311984548 0.91921646800094 0.98445138669445 32.065 > 35 76 S 0.32058700518622 0.57468204985690 0.60373810185611 32.065 > 36 77 S 0.66899688015452 0.08078353199907 0.98445138669445 32.065 > 37 78 S 0.07457025600349 0.17337074457354 0.56742284698873 32.065 > 38 79 S 0.41921646800093 0.16899688015452 0.51554861330555 32.065 > 39 80 S 0.58078353199906 0.83100311984548 0.51554861330555 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.461591320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461591320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 25.330487739999999 Atomic positions (fractional): *1 Nd 0.13600066770318 0.25696183183725 0.46040544884997 144.242 > 1 *2 Nd 0.50000000000000 0.00000000000000 0.41609276604550 144.242 > 2 *3 Nd 0.25000000000000 0.61904509705131 0.37500000000000 144.242 > 3 4 Nd 0.00000000000000 0.00000000000000 0.33390723395450 144.242 > 4 5 Nd 0.63600066770318 0.74303816816275 0.28959455115003 144.242 > 5 6 Nd 0.36399933229682 0.25696183183725 0.28959455115003 144.242 > 6 7 Nd 0.75000000000000 0.38095490294869 0.37500000000000 144.242 > 7 8 Nd 0.75696183183725 0.13600066770318 0.21040544884997 144.242 > 8 9 Nd 0.11904509705131 0.25000000000000 0.12500000000000 144.242 > 9 10 Nd 0.50000000000000 0.50000000000000 0.16609276604550 144.242 > 10 11 Nd 0.24303816816275 0.86399933229682 0.21040544884997 144.242 > 11 12 Nd 0.88095490294869 0.75000000000000 0.12500000000000 144.242 > 12 13 Nd 0.50000000000000 0.00000000000000 0.08390723395450 144.242 > 13 14 Nd 0.24303816816275 0.63600066770318 0.03959455115003 144.242 > 14 15 Nd 0.86399933229682 0.74303816816275 0.46040544884997 144.242 > 15 16 Nd 0.75696183183725 0.36399933229682 0.03959455115003 144.242 > 16 17 Nd 0.63600066770318 0.75696183183725 0.96040544884997 144.242 > 1 18 Nd 0.00000000000000 0.50000000000000 0.91609276604550 144.242 > 2 19 Nd 0.75000000000000 0.11904509705131 0.87500000000000 144.242 > 3 20 Nd 0.50000000000000 0.50000000000000 0.83390723395450 144.242 > 4 21 Nd 0.13600066770318 0.24303816816275 0.78959455115003 144.242 > 5 22 Nd 0.86399933229682 0.75696183183725 0.78959455115003 144.242 > 6 23 Nd 0.25000000000000 0.88095490294869 0.87500000000000 144.242 > 7 24 Nd 0.25696183183725 0.63600066770318 0.71040544884997 144.242 > 8 25 Nd 0.61904509705131 0.75000000000000 0.62500000000000 144.242 > 9 26 Nd 0.00000000000000 0.00000000000000 0.66609276604550 144.242 > 10 27 Nd 0.74303816816275 0.36399933229682 0.71040544884997 144.242 > 11 28 Nd 0.38095490294869 0.25000000000000 0.62500000000000 144.242 > 12 29 Nd 0.00000000000000 0.50000000000000 0.58390723395450 144.242 > 13 30 Nd 0.74303816816275 0.13600066770318 0.53959455115003 144.242 > 14 31 Nd 0.36399933229682 0.24303816816275 0.96040544884997 144.242 > 15 32 Nd 0.25696183183725 0.86399933229682 0.53959455115003 144.242 > 16 *33 S 0.42531795014310 0.32058700518622 0.39626189814389 32.065 > 17 *34 S 0.17337074457354 0.92542974399651 0.43257715301127 32.065 > 18 35 S 0.32662925542646 0.92542974399651 0.31742284698873 32.065 > 19 36 S 0.82662925542646 0.07457025600349 0.43257715301127 32.065 > 20 37 S 0.67337074457354 0.07457025600349 0.31742284698873 32.065 > 21 38 S 0.57468204985690 0.67941299481378 0.39626189814389 32.065 > 22 39 S 0.92531795014310 0.67941299481378 0.35373810185611 32.065 > 23 *40 S 0.91921646800094 0.83100311984548 0.23445138669445 32.065 > 24 41 S 0.66899688015452 0.41921646800093 0.26554861330555 32.065 > 25 42 S 0.07468204985690 0.32058700518622 0.35373810185611 32.065 > 26 43 S 0.33100311984548 0.58078353199906 0.26554861330555 32.065 > 27 44 S 0.82058700518622 0.42531795014310 0.14626189814389 32.065 > 28 45 S 0.17941299481378 0.57468204985690 0.14626189814389 32.065 > 29 46 S 0.08078353199907 0.16899688015452 0.23445138669445 32.065 > 30 47 S 0.42542974399651 0.17337074457354 0.18257715301127 32.065 > 31 48 S 0.42542974399651 0.32662925542646 0.06742284698873 32.065 > 32 49 S 0.17941299481378 0.92531795014310 0.10373810185611 32.065 > 33 50 S 0.57457025600349 0.82662925542646 0.18257715301127 32.065 > 34 51 S 0.83100311984548 0.41921646800093 0.48445138669445 32.065 > 35 52 S 0.82058700518622 0.07468204985690 0.10373810185611 32.065 > 36 53 S 0.16899688015452 0.58078353199906 0.48445138669445 32.065 > 37 54 S 0.57457025600349 0.67337074457354 0.06742284698873 32.065 > 38 55 S 0.91921646800094 0.66899688015452 0.01554861330555 32.065 > 39 56 S 0.08078353199907 0.33100311984548 0.01554861330555 32.065 > 40 57 S 0.92531795014310 0.82058700518622 0.89626189814389 32.065 > 17 58 S 0.67337074457354 0.42542974399651 0.93257715301127 32.065 > 18 59 S 0.82662925542646 0.42542974399651 0.81742284698873 32.065 > 19 60 S 0.32662925542646 0.57457025600349 0.93257715301127 32.065 > 20 61 S 0.17337074457354 0.57457025600349 0.81742284698873 32.065 > 21 62 S 0.07468204985690 0.17941299481378 0.89626189814389 32.065 > 22 63 S 0.42531795014310 0.17941299481378 0.85373810185611 32.065 > 23 64 S 0.41921646800093 0.33100311984548 0.73445138669445 32.065 > 24 65 S 0.16899688015452 0.91921646800094 0.76554861330555 32.065 > 25 66 S 0.57468204985690 0.82058700518622 0.85373810185611 32.065 > 26 67 S 0.83100311984548 0.08078353199907 0.76554861330555 32.065 > 27 68 S 0.32058700518622 0.92531795014310 0.64626189814389 32.065 > 28 69 S 0.67941299481378 0.07468204985690 0.64626189814389 32.065 > 29 70 S 0.58078353199906 0.66899688015452 0.73445138669445 32.065 > 30 71 S 0.92542974399651 0.67337074457354 0.68257715301127 32.065 > 31 72 S 0.92542974399651 0.82662925542646 0.56742284698873 32.065 > 32 73 S 0.67941299481378 0.42531795014310 0.60373810185611 32.065 > 33 74 S 0.07457025600349 0.32662925542646 0.68257715301127 32.065 > 34 75 S 0.33100311984548 0.91921646800094 0.98445138669445 32.065 > 35 76 S 0.32058700518622 0.57468204985690 0.60373810185611 32.065 > 36 77 S 0.66899688015452 0.08078353199907 0.98445138669445 32.065 > 37 78 S 0.07457025600349 0.17337074457354 0.56742284698873 32.065 > 38 79 S 0.41921646800093 0.16899688015452 0.51554861330555 32.065 > 39 80 S 0.58078353199906 0.83100311984548 0.51554861330555 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1796148 0.0000000 0.0000000 0.0000000 9.1796148 0.0000000 0.0000000 0.0000000 8.8391091 -------------------------- Born effective charges -------------------------- 1 Nd 3.8480145 -0.3212297 0.0487768 -0.3063619 4.1882050 -0.0068642 0.0897393 0.0058505 3.8596102 2 Nd 4.0921794 -0.2846838 -0.0000000 0.1643424 3.7882237 -0.0000000 -0.0000000 0.0000000 4.2726074 3 Nd 4.3604800 -0.0000000 -0.7676634 -0.0000000 4.4618406 -0.0000000 -0.5713151 0.0000000 4.0314167 4 Nd 4.0921794 0.2846838 -0.0000000 -0.1643424 3.7882237 -0.0000000 -0.0000000 0.0000000 4.2726074 5 Nd 3.8480145 0.3212297 -0.0487768 0.3063619 4.1882050 -0.0068642 -0.0897393 0.0058505 3.8596102 6 Nd 3.8480145 0.3212297 0.0487768 0.3063619 4.1882050 0.0068642 0.0897393 -0.0058505 3.8596102 7 Nd 4.3604800 -0.0000000 0.7676634 -0.0000000 4.4618406 -0.0000000 0.5713151 0.0000000 4.0314167 8 Nd 4.1882050 -0.3063619 -0.0068642 -0.3212297 3.8480145 0.0487768 0.0058505 0.0897393 3.8596102 9 Nd 4.4618406 -0.0000000 -0.0000000 -0.0000000 4.3604800 -0.7676634 -0.0000000 -0.5713151 4.0314167 10 Nd 3.7882237 0.1643424 -0.0000000 -0.2846838 4.0921794 -0.0000000 -0.0000000 0.0000000 4.2726074 11 Nd 4.1882050 -0.3063619 0.0068642 -0.3212297 3.8480145 -0.0487768 -0.0058505 -0.0897393 3.8596102 12 Nd 4.4618406 -0.0000000 -0.0000000 -0.0000000 4.3604800 0.7676634 -0.0000000 0.5713151 4.0314167 13 Nd 3.7882237 -0.1643424 -0.0000000 0.2846838 4.0921794 -0.0000000 -0.0000000 0.0000000 4.2726074 14 Nd 4.1882050 0.3063619 -0.0068642 0.3212297 3.8480145 -0.0487768 0.0058505 -0.0897393 3.8596102 15 Nd 3.8480145 -0.3212297 -0.0487768 -0.3063619 4.1882050 0.0068642 -0.0897393 -0.0058505 3.8596102 16 Nd 4.1882050 0.3063619 0.0068642 0.3212297 3.8480145 0.0487768 -0.0058505 0.0897393 3.8596102 17 S -2.9619898 0.2953237 0.2129733 0.2175030 -2.8568854 0.2714613 0.4127188 0.2860093 -2.1702765 18 S -2.8158524 -0.2237227 -0.1182281 -0.1252808 -2.7352753 -0.1388153 -0.1399796 -0.2515419 -2.7158854 19 S -2.8158524 0.2237227 -0.1182281 0.1252808 -2.7352753 0.1388153 -0.1399796 0.2515419 -2.7158854 20 S -2.8158524 -0.2237227 0.1182281 -0.1252808 -2.7352753 0.1388153 0.1399796 0.2515419 -2.7158854 21 S -2.8158524 0.2237227 0.1182281 0.1252808 -2.7352753 -0.1388153 0.1399796 -0.2515419 -2.7158854 22 S -2.9619898 0.2953237 -0.2129733 0.2175030 -2.8568854 -0.2714613 -0.4127188 -0.2860093 -2.1702765 23 S -2.9619898 -0.2953237 -0.2129733 -0.2175030 -2.8568854 0.2714613 -0.4127188 0.2860093 -2.1702765 24 S -3.3012115 -0.2665885 0.2515552 -0.0520561 -1.7163669 -0.4537324 0.3807038 -0.4167145 -3.1254603 25 S -1.7163669 0.0520561 -0.4537324 0.2665885 -3.3012115 -0.2515552 -0.4167145 -0.3807038 -3.1254603 26 S -2.9619898 -0.2953237 0.2129733 -0.2175030 -2.8568854 -0.2714613 0.4127188 -0.2860093 -2.1702765 27 S -1.7163669 0.0520561 0.4537324 0.2665885 -3.3012115 0.2515552 0.4167145 0.3807038 -3.1254603 28 S -2.8568854 0.2175030 0.2714613 0.2953237 -2.9619898 0.2129733 0.2860093 0.4127188 -2.1702765 29 S -2.8568854 0.2175030 -0.2714613 0.2953237 -2.9619898 -0.2129733 -0.2860093 -0.4127188 -2.1702765 30 S -3.3012115 -0.2665885 -0.2515552 -0.0520561 -1.7163669 0.4537324 -0.3807038 0.4167145 -3.1254603 31 S -2.7352753 -0.1252808 -0.1388153 -0.2237227 -2.8158524 -0.1182281 -0.2515419 -0.1399796 -2.7158854 32 S -2.7352753 0.1252808 0.1388153 0.2237227 -2.8158524 -0.1182281 0.2515419 -0.1399796 -2.7158854 33 S -2.8568854 -0.2175030 0.2714613 -0.2953237 -2.9619898 -0.2129733 0.2860093 -0.4127188 -2.1702765 34 S -2.7352753 -0.1252808 0.1388153 -0.2237227 -2.8158524 0.1182281 0.2515419 0.1399796 -2.7158854 35 S -1.7163669 -0.0520561 -0.4537324 -0.2665885 -3.3012115 0.2515552 -0.4167145 0.3807038 -3.1254603 36 S -2.8568854 -0.2175030 -0.2714613 -0.2953237 -2.9619898 0.2129733 -0.2860093 0.4127188 -2.1702765 37 S -1.7163669 -0.0520561 0.4537324 -0.2665885 -3.3012115 -0.2515552 0.4167145 -0.3807038 -3.1254603 38 S -2.7352753 0.1252808 -0.1388153 0.2237227 -2.8158524 0.1182281 -0.2515419 0.1399796 -2.7158854 39 S -3.3012115 0.2665885 -0.2515552 0.0520561 -1.7163669 -0.4537324 -0.3807038 -0.4167145 -3.1254603 40 S -3.3012115 0.2665885 0.2515552 0.0520561 -1.7163669 0.4537324 0.3807038 0.4167145 -3.1254603 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.343 Solver_block: 200 / 640 - Time: 2.368 Solver_block: 300 / 640 - Time: 2.449 Solver_block: 400 / 640 - Time: 2.260 Solver_block: 500 / 640 - Time: 2.350 Solver_block: 600 / 640 - Time: 2.366 Solver_block: 640 / 640 - Time: 0.955 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.329 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 18084/18084 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1862 Number of blocks in projector: 1862 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 792 Use submatrix version of eigh solver. (1) Block: 500 / 792 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 792 / 792 (1) 274 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 446 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1862, 1816), data: False |-- (224, 218), data: True |-- (400, 390), data: True |-- (446, 434), data: True |-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:15:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:15:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.230795660000000 4.230795660000000 12.665243869999999 b 4.230795660000000 -4.230795660000000 12.665243869999999 c 4.230795660000000 4.230795660000000 -12.665243869999999 Atomic positions (fractional): 1 Nd 0.71736728068722 0.59640611655315 0.39296249954043 144.242 2 Nd 0.41609276604550 0.91609276604550 0.50000000000000 144.242 3 Nd 0.99404509705131 0.62500000000000 0.86904509705131 144.242 4 Nd 0.33390723395450 0.33390723395450 0.00000000000000 144.242 5 Nd 0.03263271931278 0.92559521885321 0.37903883586592 144.242 6 Nd 0.54655638298728 0.65359388344685 0.62096116413408 144.242 7 Nd 0.75595490294869 0.12500000000000 0.13095490294869 144.242 8 Nd 0.34640611655315 0.96736728068722 0.89296249954043 144.242 9 Nd 0.37500000000000 0.24404509705131 0.36904509705131 144.242 10 Nd 0.66609276604550 0.66609276604550 0.00000000000000 144.242 11 Nd 0.07440478114679 0.45344361701272 0.10703750045957 144.242 12 Nd 0.87500000000000 0.00595490294869 0.63095490294869 144.242 13 Nd 0.08390723395450 0.58390723395450 0.50000000000000 144.242 14 Nd 0.67559521885321 0.28263271931278 0.87903883586592 144.242 15 Nd 0.20344361701272 0.32440478114679 0.60703750045957 144.242 16 Nd 0.40359388344685 0.79655638298728 0.12096116413408 144.242 17 S 0.71684890333011 0.82157984828699 0.74590495532932 32.065 18 S 0.35800689700778 0.60594789758480 0.09880048857005 32.065 19 S 0.24285259098525 0.64405210241520 0.25205899942298 32.065 20 S 0.50714740901475 0.25920640843773 0.90119951142995 32.065 21 S 0.39199310299222 0.99079359156227 0.74794100057702 32.065 22 S 0.07567489295768 0.97094394800079 0.25409504467068 32.065 23 S 0.03315109666989 0.27905605199921 0.60473094495689 32.065 24 S 0.06545450653992 0.15366785469538 0.75021958784641 32.065 25 S 0.68476508130649 0.93454549346008 0.08821334815546 32.065 26 S 0.67432510704233 0.42842015171301 0.39526905504311 32.065 27 S 0.84633214530462 0.59655173315103 0.91178665184454 32.065 28 S 0.57157984828699 0.96684890333011 0.24590495532932 32.065 29 S 0.72094394800079 0.32567489295768 0.75409504467068 32.065 30 S 0.40344826684897 0.31523491869351 0.24978041215359 32.065 31 S 0.35594789758480 0.60800689700778 0.59880048857005 32.065 32 S 0.39405210241520 0.49285259098525 0.75205899942298 32.065 33 S 0.02905605199921 0.28315109666989 0.10473094495688 32.065 34 S 0.00920640843773 0.75714740901475 0.40119951142995 32.065 35 S 0.90366785469538 0.31545450653992 0.25021958784641 32.065 36 S 0.17842015171301 0.92432510704232 0.89526905504311 32.065 37 S 0.06523491869351 0.65344826684897 0.74978041215359 32.065 38 S 0.74079359156227 0.64199310299222 0.24794100057702 32.065 39 S 0.68454549346008 0.93476508130649 0.58821334815546 32.065 40 S 0.34655173315103 0.09633214530462 0.41178665184454 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.461591320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461591320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 25.330487739999999 Atomic positions (fractional): 1 Nd 0.13600066770318 0.25696183183725 0.46040544884997 144.242 > 1 2 Nd 0.50000000000000 0.00000000000000 0.41609276604550 144.242 > 2 3 Nd 0.25000000000000 0.61904509705131 0.37500000000000 144.242 > 3 4 Nd 0.00000000000000 0.00000000000000 0.33390723395450 144.242 > 4 5 Nd 0.63600066770318 0.74303816816275 0.28959455115003 144.242 > 5 6 Nd 0.36399933229682 0.25696183183725 0.28959455115003 144.242 > 6 7 Nd 0.75000000000000 0.38095490294869 0.37500000000000 144.242 > 7 8 Nd 0.75696183183725 0.13600066770318 0.21040544884997 144.242 > 8 9 Nd 0.11904509705131 0.25000000000000 0.12500000000000 144.242 > 9 10 Nd 0.50000000000000 0.50000000000000 0.16609276604550 144.242 > 10 11 Nd 0.24303816816275 0.86399933229682 0.21040544884997 144.242 > 11 12 Nd 0.88095490294869 0.75000000000000 0.12500000000000 144.242 > 12 13 Nd 0.50000000000000 0.00000000000000 0.08390723395450 144.242 > 13 14 Nd 0.24303816816275 0.63600066770318 0.03959455115003 144.242 > 14 15 Nd 0.86399933229682 0.74303816816275 0.46040544884997 144.242 > 15 16 Nd 0.75696183183725 0.36399933229682 0.03959455115003 144.242 > 16 17 Nd 0.63600066770318 0.75696183183725 0.96040544884997 144.242 > 1 18 Nd 0.00000000000000 0.50000000000000 0.91609276604550 144.242 > 2 19 Nd 0.75000000000000 0.11904509705131 0.87500000000000 144.242 > 3 20 Nd 0.50000000000000 0.50000000000000 0.83390723395450 144.242 > 4 21 Nd 0.13600066770318 0.24303816816275 0.78959455115003 144.242 > 5 22 Nd 0.86399933229682 0.75696183183725 0.78959455115003 144.242 > 6 23 Nd 0.25000000000000 0.88095490294869 0.87500000000000 144.242 > 7 24 Nd 0.25696183183725 0.63600066770318 0.71040544884997 144.242 > 8 25 Nd 0.61904509705131 0.75000000000000 0.62500000000000 144.242 > 9 26 Nd 0.00000000000000 0.00000000000000 0.66609276604550 144.242 > 10 27 Nd 0.74303816816275 0.36399933229682 0.71040544884997 144.242 > 11 28 Nd 0.38095490294869 0.25000000000000 0.62500000000000 144.242 > 12 29 Nd 0.00000000000000 0.50000000000000 0.58390723395450 144.242 > 13 30 Nd 0.74303816816275 0.13600066770318 0.53959455115003 144.242 > 14 31 Nd 0.36399933229682 0.24303816816275 0.96040544884997 144.242 > 15 32 Nd 0.25696183183725 0.86399933229682 0.53959455115003 144.242 > 16 33 S 0.42531795014310 0.32058700518622 0.39626189814389 32.065 > 33 34 S 0.17337074457354 0.92542974399651 0.43257715301127 32.065 > 34 35 S 0.32662925542646 0.92542974399651 0.31742284698873 32.065 > 35 36 S 0.82662925542646 0.07457025600349 0.43257715301127 32.065 > 36 37 S 0.67337074457354 0.07457025600349 0.31742284698873 32.065 > 37 38 S 0.57468204985690 0.67941299481378 0.39626189814389 32.065 > 38 39 S 0.92531795014310 0.67941299481378 0.35373810185611 32.065 > 39 40 S 0.91921646800094 0.83100311984548 0.23445138669445 32.065 > 40 41 S 0.66899688015452 0.41921646800093 0.26554861330555 32.065 > 41 42 S 0.07468204985690 0.32058700518622 0.35373810185611 32.065 > 42 43 S 0.33100311984548 0.58078353199906 0.26554861330555 32.065 > 43 44 S 0.82058700518622 0.42531795014310 0.14626189814389 32.065 > 44 45 S 0.17941299481378 0.57468204985690 0.14626189814389 32.065 > 45 46 S 0.08078353199907 0.16899688015452 0.23445138669445 32.065 > 46 47 S 0.42542974399651 0.17337074457354 0.18257715301127 32.065 > 47 48 S 0.42542974399651 0.32662925542646 0.06742284698873 32.065 > 48 49 S 0.17941299481378 0.92531795014310 0.10373810185611 32.065 > 49 50 S 0.57457025600349 0.82662925542646 0.18257715301127 32.065 > 50 51 S 0.83100311984548 0.41921646800093 0.48445138669445 32.065 > 51 52 S 0.82058700518622 0.07468204985690 0.10373810185611 32.065 > 52 53 S 0.16899688015452 0.58078353199906 0.48445138669445 32.065 > 53 54 S 0.57457025600349 0.67337074457354 0.06742284698873 32.065 > 54 55 S 0.91921646800094 0.66899688015452 0.01554861330555 32.065 > 55 56 S 0.08078353199907 0.33100311984548 0.01554861330555 32.065 > 56 57 S 0.92531795014310 0.82058700518622 0.89626189814389 32.065 > 33 58 S 0.67337074457354 0.42542974399651 0.93257715301127 32.065 > 34 59 S 0.82662925542646 0.42542974399651 0.81742284698873 32.065 > 35 60 S 0.32662925542646 0.57457025600349 0.93257715301127 32.065 > 36 61 S 0.17337074457354 0.57457025600349 0.81742284698873 32.065 > 37 62 S 0.07468204985690 0.17941299481378 0.89626189814389 32.065 > 38 63 S 0.42531795014310 0.17941299481378 0.85373810185611 32.065 > 39 64 S 0.41921646800093 0.33100311984548 0.73445138669445 32.065 > 40 65 S 0.16899688015452 0.91921646800094 0.76554861330555 32.065 > 41 66 S 0.57468204985690 0.82058700518622 0.85373810185611 32.065 > 42 67 S 0.83100311984548 0.08078353199907 0.76554861330555 32.065 > 43 68 S 0.32058700518622 0.92531795014310 0.64626189814389 32.065 > 44 69 S 0.67941299481378 0.07468204985690 0.64626189814389 32.065 > 45 70 S 0.58078353199906 0.66899688015452 0.73445138669445 32.065 > 46 71 S 0.92542974399651 0.67337074457354 0.68257715301127 32.065 > 47 72 S 0.92542974399651 0.82662925542646 0.56742284698873 32.065 > 48 73 S 0.67941299481378 0.42531795014310 0.60373810185611 32.065 > 49 74 S 0.07457025600349 0.32662925542646 0.68257715301127 32.065 > 50 75 S 0.33100311984548 0.91921646800094 0.98445138669445 32.065 > 51 76 S 0.32058700518622 0.57468204985690 0.60373810185611 32.065 > 52 77 S 0.66899688015452 0.08078353199907 0.98445138669445 32.065 > 53 78 S 0.07457025600349 0.17337074457354 0.56742284698873 32.065 > 54 79 S 0.41921646800093 0.16899688015452 0.51554861330555 32.065 > 55 80 S 0.58078353199906 0.83100311984548 0.51554861330555 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1796148 0.0000000 0.0000000 0.0000000 9.1796148 0.0000000 0.0000000 0.0000000 8.8391091 -------------------------- Born effective charges -------------------------- 1 Nd 3.8480145 -0.3212297 0.0487768 -0.3063619 4.1882050 -0.0068642 0.0897393 0.0058505 3.8596102 2 Nd 4.0921794 -0.2846838 -0.0000000 0.1643424 3.7882237 -0.0000000 -0.0000000 0.0000000 4.2726074 3 Nd 4.3604800 -0.0000000 -0.7676634 -0.0000000 4.4618406 -0.0000000 -0.5713151 0.0000000 4.0314167 4 Nd 4.0921794 0.2846838 -0.0000000 -0.1643424 3.7882237 -0.0000000 -0.0000000 0.0000000 4.2726074 5 Nd 3.8480145 0.3212297 -0.0487768 0.3063619 4.1882050 -0.0068642 -0.0897393 0.0058505 3.8596102 6 Nd 3.8480145 0.3212297 0.0487768 0.3063619 4.1882050 0.0068642 0.0897393 -0.0058505 3.8596102 7 Nd 4.3604800 -0.0000000 0.7676634 -0.0000000 4.4618406 -0.0000000 0.5713151 0.0000000 4.0314167 8 Nd 4.1882050 -0.3063619 -0.0068642 -0.3212297 3.8480145 0.0487768 0.0058505 0.0897393 3.8596102 9 Nd 4.4618406 -0.0000000 -0.0000000 -0.0000000 4.3604800 -0.7676634 -0.0000000 -0.5713151 4.0314167 10 Nd 3.7882237 0.1643424 -0.0000000 -0.2846838 4.0921794 -0.0000000 -0.0000000 0.0000000 4.2726074 11 Nd 4.1882050 -0.3063619 0.0068642 -0.3212297 3.8480145 -0.0487768 -0.0058505 -0.0897393 3.8596102 12 Nd 4.4618406 -0.0000000 -0.0000000 -0.0000000 4.3604800 0.7676634 -0.0000000 0.5713151 4.0314167 13 Nd 3.7882237 -0.1643424 -0.0000000 0.2846838 4.0921794 -0.0000000 -0.0000000 0.0000000 4.2726074 14 Nd 4.1882050 0.3063619 -0.0068642 0.3212297 3.8480145 -0.0487768 0.0058505 -0.0897393 3.8596102 15 Nd 3.8480145 -0.3212297 -0.0487768 -0.3063619 4.1882050 0.0068642 -0.0897393 -0.0058505 3.8596102 16 Nd 4.1882050 0.3063619 0.0068642 0.3212297 3.8480145 0.0487768 -0.0058505 0.0897393 3.8596102 17 S -2.9619898 0.2953237 0.2129733 0.2175030 -2.8568854 0.2714613 0.4127188 0.2860093 -2.1702765 18 S -2.8158524 -0.2237227 -0.1182281 -0.1252808 -2.7352753 -0.1388153 -0.1399796 -0.2515419 -2.7158854 19 S -2.8158524 0.2237227 -0.1182281 0.1252808 -2.7352753 0.1388153 -0.1399796 0.2515419 -2.7158854 20 S -2.8158524 -0.2237227 0.1182281 -0.1252808 -2.7352753 0.1388153 0.1399796 0.2515419 -2.7158854 21 S -2.8158524 0.2237227 0.1182281 0.1252808 -2.7352753 -0.1388153 0.1399796 -0.2515419 -2.7158854 22 S -2.9619898 0.2953237 -0.2129733 0.2175030 -2.8568854 -0.2714613 -0.4127188 -0.2860093 -2.1702765 23 S -2.9619898 -0.2953237 -0.2129733 -0.2175030 -2.8568854 0.2714613 -0.4127188 0.2860093 -2.1702765 24 S -3.3012115 -0.2665885 0.2515552 -0.0520561 -1.7163669 -0.4537324 0.3807038 -0.4167145 -3.1254603 25 S -1.7163669 0.0520561 -0.4537324 0.2665885 -3.3012115 -0.2515552 -0.4167145 -0.3807038 -3.1254603 26 S -2.9619898 -0.2953237 0.2129733 -0.2175030 -2.8568854 -0.2714613 0.4127188 -0.2860093 -2.1702765 27 S -1.7163669 0.0520561 0.4537324 0.2665885 -3.3012115 0.2515552 0.4167145 0.3807038 -3.1254603 28 S -2.8568854 0.2175030 0.2714613 0.2953237 -2.9619898 0.2129733 0.2860093 0.4127188 -2.1702765 29 S -2.8568854 0.2175030 -0.2714613 0.2953237 -2.9619898 -0.2129733 -0.2860093 -0.4127188 -2.1702765 30 S -3.3012115 -0.2665885 -0.2515552 -0.0520561 -1.7163669 0.4537324 -0.3807038 0.4167145 -3.1254603 31 S -2.7352753 -0.1252808 -0.1388153 -0.2237227 -2.8158524 -0.1182281 -0.2515419 -0.1399796 -2.7158854 32 S -2.7352753 0.1252808 0.1388153 0.2237227 -2.8158524 -0.1182281 0.2515419 -0.1399796 -2.7158854 33 S -2.8568854 -0.2175030 0.2714613 -0.2953237 -2.9619898 -0.2129733 0.2860093 -0.4127188 -2.1702765 34 S -2.7352753 -0.1252808 0.1388153 -0.2237227 -2.8158524 0.1182281 0.2515419 0.1399796 -2.7158854 35 S -1.7163669 -0.0520561 -0.4537324 -0.2665885 -3.3012115 0.2515552 -0.4167145 0.3807038 -3.1254603 36 S -2.8568854 -0.2175030 -0.2714613 -0.2953237 -2.9619898 0.2129733 -0.2860093 0.4127188 -2.1702765 37 S -1.7163669 -0.0520561 0.4537324 -0.2665885 -3.3012115 -0.2515552 0.4167145 -0.3807038 -3.1254603 38 S -2.7352753 0.1252808 -0.1388153 0.2237227 -2.8158524 0.1182281 -0.2515419 0.1399796 -2.7158854 39 S -3.3012115 0.2665885 -0.2515552 0.0520561 -1.7163669 -0.4537324 -0.3807038 -0.4167145 -3.1254603 40 S -3.3012115 0.2665885 0.2515552 0.0520561 -1.7163669 0.4537324 0.3807038 0.4167145 -3.1254603 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 34, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 40, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 09:15:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:15:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.230795660000000 4.230795660000000 12.665243869999999 b 4.230795660000000 -4.230795660000000 12.665243869999999 c 4.230795660000000 4.230795660000000 -12.665243869999999 Atomic positions (fractional): 1 Nd 0.71736728068722 0.59640611655315 0.39296249954043 144.242 2 Nd 0.41609276604550 0.91609276604550 0.50000000000000 144.242 3 Nd 0.99404509705131 0.62500000000000 0.86904509705131 144.242 4 Nd 0.33390723395450 0.33390723395450 0.00000000000000 144.242 5 Nd 0.03263271931278 0.92559521885321 0.37903883586592 144.242 6 Nd 0.54655638298728 0.65359388344685 0.62096116413408 144.242 7 Nd 0.75595490294869 0.12500000000000 0.13095490294869 144.242 8 Nd 0.34640611655315 0.96736728068722 0.89296249954043 144.242 9 Nd 0.37500000000000 0.24404509705131 0.36904509705131 144.242 10 Nd 0.66609276604550 0.66609276604550 0.00000000000000 144.242 11 Nd 0.07440478114679 0.45344361701272 0.10703750045957 144.242 12 Nd 0.87500000000000 0.00595490294869 0.63095490294869 144.242 13 Nd 0.08390723395450 0.58390723395450 0.50000000000000 144.242 14 Nd 0.67559521885321 0.28263271931278 0.87903883586592 144.242 15 Nd 0.20344361701272 0.32440478114679 0.60703750045957 144.242 16 Nd 0.40359388344685 0.79655638298728 0.12096116413408 144.242 17 S 0.71684890333011 0.82157984828699 0.74590495532932 32.065 18 S 0.35800689700778 0.60594789758480 0.09880048857005 32.065 19 S 0.24285259098525 0.64405210241520 0.25205899942298 32.065 20 S 0.50714740901475 0.25920640843773 0.90119951142995 32.065 21 S 0.39199310299222 0.99079359156227 0.74794100057702 32.065 22 S 0.07567489295768 0.97094394800079 0.25409504467068 32.065 23 S 0.03315109666989 0.27905605199921 0.60473094495689 32.065 24 S 0.06545450653992 0.15366785469538 0.75021958784641 32.065 25 S 0.68476508130649 0.93454549346008 0.08821334815546 32.065 26 S 0.67432510704233 0.42842015171301 0.39526905504311 32.065 27 S 0.84633214530462 0.59655173315103 0.91178665184454 32.065 28 S 0.57157984828699 0.96684890333011 0.24590495532932 32.065 29 S 0.72094394800079 0.32567489295768 0.75409504467068 32.065 30 S 0.40344826684897 0.31523491869351 0.24978041215359 32.065 31 S 0.35594789758480 0.60800689700778 0.59880048857005 32.065 32 S 0.39405210241520 0.49285259098525 0.75205899942298 32.065 33 S 0.02905605199921 0.28315109666989 0.10473094495688 32.065 34 S 0.00920640843773 0.75714740901475 0.40119951142995 32.065 35 S 0.90366785469538 0.31545450653992 0.25021958784641 32.065 36 S 0.17842015171301 0.92432510704232 0.89526905504311 32.065 37 S 0.06523491869351 0.65344826684897 0.74978041215359 32.065 38 S 0.74079359156227 0.64199310299222 0.24794100057702 32.065 39 S 0.68454549346008 0.93476508130649 0.58821334815546 32.065 40 S 0.34655173315103 0.09633214530462 0.41178665184454 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.461591320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.461591320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 25.330487739999999 Atomic positions (fractional): 1 Nd 0.13600066770318 0.25696183183725 0.46040544884997 144.242 > 1 2 Nd 0.50000000000000 0.00000000000000 0.41609276604550 144.242 > 2 3 Nd 0.25000000000000 0.61904509705131 0.37500000000000 144.242 > 3 4 Nd 0.00000000000000 0.00000000000000 0.33390723395450 144.242 > 4 5 Nd 0.63600066770318 0.74303816816275 0.28959455115003 144.242 > 5 6 Nd 0.36399933229682 0.25696183183725 0.28959455115003 144.242 > 6 7 Nd 0.75000000000000 0.38095490294869 0.37500000000000 144.242 > 7 8 Nd 0.75696183183725 0.13600066770318 0.21040544884997 144.242 > 8 9 Nd 0.11904509705131 0.25000000000000 0.12500000000000 144.242 > 9 10 Nd 0.50000000000000 0.50000000000000 0.16609276604550 144.242 > 10 11 Nd 0.24303816816275 0.86399933229682 0.21040544884997 144.242 > 11 12 Nd 0.88095490294869 0.75000000000000 0.12500000000000 144.242 > 12 13 Nd 0.50000000000000 0.00000000000000 0.08390723395450 144.242 > 13 14 Nd 0.24303816816275 0.63600066770318 0.03959455115003 144.242 > 14 15 Nd 0.86399933229682 0.74303816816275 0.46040544884997 144.242 > 15 16 Nd 0.75696183183725 0.36399933229682 0.03959455115003 144.242 > 16 17 Nd 0.63600066770318 0.75696183183725 0.96040544884997 144.242 > 1 18 Nd 0.00000000000000 0.50000000000000 0.91609276604550 144.242 > 2 19 Nd 0.75000000000000 0.11904509705131 0.87500000000000 144.242 > 3 20 Nd 0.50000000000000 0.50000000000000 0.83390723395450 144.242 > 4 21 Nd 0.13600066770318 0.24303816816275 0.78959455115003 144.242 > 5 22 Nd 0.86399933229682 0.75696183183725 0.78959455115003 144.242 > 6 23 Nd 0.25000000000000 0.88095490294869 0.87500000000000 144.242 > 7 24 Nd 0.25696183183725 0.63600066770318 0.71040544884997 144.242 > 8 25 Nd 0.61904509705131 0.75000000000000 0.62500000000000 144.242 > 9 26 Nd 0.00000000000000 0.00000000000000 0.66609276604550 144.242 > 10 27 Nd 0.74303816816275 0.36399933229682 0.71040544884997 144.242 > 11 28 Nd 0.38095490294869 0.25000000000000 0.62500000000000 144.242 > 12 29 Nd 0.00000000000000 0.50000000000000 0.58390723395450 144.242 > 13 30 Nd 0.74303816816275 0.13600066770318 0.53959455115003 144.242 > 14 31 Nd 0.36399933229682 0.24303816816275 0.96040544884997 144.242 > 15 32 Nd 0.25696183183725 0.86399933229682 0.53959455115003 144.242 > 16 33 S 0.42531795014310 0.32058700518622 0.39626189814389 32.065 > 33 34 S 0.17337074457354 0.92542974399651 0.43257715301127 32.065 > 34 35 S 0.32662925542646 0.92542974399651 0.31742284698873 32.065 > 35 36 S 0.82662925542646 0.07457025600349 0.43257715301127 32.065 > 36 37 S 0.67337074457354 0.07457025600349 0.31742284698873 32.065 > 37 38 S 0.57468204985690 0.67941299481378 0.39626189814389 32.065 > 38 39 S 0.92531795014310 0.67941299481378 0.35373810185611 32.065 > 39 40 S 0.91921646800094 0.83100311984548 0.23445138669445 32.065 > 40 41 S 0.66899688015452 0.41921646800093 0.26554861330555 32.065 > 41 42 S 0.07468204985690 0.32058700518622 0.35373810185611 32.065 > 42 43 S 0.33100311984548 0.58078353199906 0.26554861330555 32.065 > 43 44 S 0.82058700518622 0.42531795014310 0.14626189814389 32.065 > 44 45 S 0.17941299481378 0.57468204985690 0.14626189814389 32.065 > 45 46 S 0.08078353199907 0.16899688015452 0.23445138669445 32.065 > 46 47 S 0.42542974399651 0.17337074457354 0.18257715301127 32.065 > 47 48 S 0.42542974399651 0.32662925542646 0.06742284698873 32.065 > 48 49 S 0.17941299481378 0.92531795014310 0.10373810185611 32.065 > 49 50 S 0.57457025600349 0.82662925542646 0.18257715301127 32.065 > 50 51 S 0.83100311984548 0.41921646800093 0.48445138669445 32.065 > 51 52 S 0.82058700518622 0.07468204985690 0.10373810185611 32.065 > 52 53 S 0.16899688015452 0.58078353199906 0.48445138669445 32.065 > 53 54 S 0.57457025600349 0.67337074457354 0.06742284698873 32.065 > 54 55 S 0.91921646800094 0.66899688015452 0.01554861330555 32.065 > 55 56 S 0.08078353199907 0.33100311984548 0.01554861330555 32.065 > 56 57 S 0.92531795014310 0.82058700518622 0.89626189814389 32.065 > 33 58 S 0.67337074457354 0.42542974399651 0.93257715301127 32.065 > 34 59 S 0.82662925542646 0.42542974399651 0.81742284698873 32.065 > 35 60 S 0.32662925542646 0.57457025600349 0.93257715301127 32.065 > 36 61 S 0.17337074457354 0.57457025600349 0.81742284698873 32.065 > 37 62 S 0.07468204985690 0.17941299481378 0.89626189814389 32.065 > 38 63 S 0.42531795014310 0.17941299481378 0.85373810185611 32.065 > 39 64 S 0.41921646800093 0.33100311984548 0.73445138669445 32.065 > 40 65 S 0.16899688015452 0.91921646800094 0.76554861330555 32.065 > 41 66 S 0.57468204985690 0.82058700518622 0.85373810185611 32.065 > 42 67 S 0.83100311984548 0.08078353199907 0.76554861330555 32.065 > 43 68 S 0.32058700518622 0.92531795014310 0.64626189814389 32.065 > 44 69 S 0.67941299481378 0.07468204985690 0.64626189814389 32.065 > 45 70 S 0.58078353199906 0.66899688015452 0.73445138669445 32.065 > 46 71 S 0.92542974399651 0.67337074457354 0.68257715301127 32.065 > 47 72 S 0.92542974399651 0.82662925542646 0.56742284698873 32.065 > 48 73 S 0.67941299481378 0.42531795014310 0.60373810185611 32.065 > 49 74 S 0.07457025600349 0.32662925542646 0.68257715301127 32.065 > 50 75 S 0.33100311984548 0.91921646800094 0.98445138669445 32.065 > 51 76 S 0.32058700518622 0.57468204985690 0.60373810185611 32.065 > 52 77 S 0.66899688015452 0.08078353199907 0.98445138669445 32.065 > 53 78 S 0.07457025600349 0.17337074457354 0.56742284698873 32.065 > 54 79 S 0.41921646800093 0.16899688015452 0.51554861330555 32.065 > 55 80 S 0.58078353199906 0.83100311984548 0.51554861330555 32.065 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1796148 0.0000000 0.0000000 0.0000000 9.1796148 0.0000000 0.0000000 0.0000000 8.8391091 -------------------------- Born effective charges -------------------------- 1 Nd 3.8480145 -0.3212297 0.0487768 -0.3063619 4.1882050 -0.0068642 0.0897393 0.0058505 3.8596102 2 Nd 4.0921794 -0.2846838 -0.0000000 0.1643424 3.7882237 -0.0000000 -0.0000000 0.0000000 4.2726074 3 Nd 4.3604800 -0.0000000 -0.7676634 -0.0000000 4.4618406 -0.0000000 -0.5713151 0.0000000 4.0314167 4 Nd 4.0921794 0.2846838 -0.0000000 -0.1643424 3.7882237 -0.0000000 -0.0000000 0.0000000 4.2726074 5 Nd 3.8480145 0.3212297 -0.0487768 0.3063619 4.1882050 -0.0068642 -0.0897393 0.0058505 3.8596102 6 Nd 3.8480145 0.3212297 0.0487768 0.3063619 4.1882050 0.0068642 0.0897393 -0.0058505 3.8596102 7 Nd 4.3604800 -0.0000000 0.7676634 -0.0000000 4.4618406 -0.0000000 0.5713151 0.0000000 4.0314167 8 Nd 4.1882050 -0.3063619 -0.0068642 -0.3212297 3.8480145 0.0487768 0.0058505 0.0897393 3.8596102 9 Nd 4.4618406 -0.0000000 -0.0000000 -0.0000000 4.3604800 -0.7676634 -0.0000000 -0.5713151 4.0314167 10 Nd 3.7882237 0.1643424 -0.0000000 -0.2846838 4.0921794 -0.0000000 -0.0000000 0.0000000 4.2726074 11 Nd 4.1882050 -0.3063619 0.0068642 -0.3212297 3.8480145 -0.0487768 -0.0058505 -0.0897393 3.8596102 12 Nd 4.4618406 -0.0000000 -0.0000000 -0.0000000 4.3604800 0.7676634 -0.0000000 0.5713151 4.0314167 13 Nd 3.7882237 -0.1643424 -0.0000000 0.2846838 4.0921794 -0.0000000 -0.0000000 0.0000000 4.2726074 14 Nd 4.1882050 0.3063619 -0.0068642 0.3212297 3.8480145 -0.0487768 0.0058505 -0.0897393 3.8596102 15 Nd 3.8480145 -0.3212297 -0.0487768 -0.3063619 4.1882050 0.0068642 -0.0897393 -0.0058505 3.8596102 16 Nd 4.1882050 0.3063619 0.0068642 0.3212297 3.8480145 0.0487768 -0.0058505 0.0897393 3.8596102 17 S -2.9619898 0.2953237 0.2129733 0.2175030 -2.8568854 0.2714613 0.4127188 0.2860093 -2.1702765 18 S -2.8158524 -0.2237227 -0.1182281 -0.1252808 -2.7352753 -0.1388153 -0.1399796 -0.2515419 -2.7158854 19 S -2.8158524 0.2237227 -0.1182281 0.1252808 -2.7352753 0.1388153 -0.1399796 0.2515419 -2.7158854 20 S -2.8158524 -0.2237227 0.1182281 -0.1252808 -2.7352753 0.1388153 0.1399796 0.2515419 -2.7158854 21 S -2.8158524 0.2237227 0.1182281 0.1252808 -2.7352753 -0.1388153 0.1399796 -0.2515419 -2.7158854 22 S -2.9619898 0.2953237 -0.2129733 0.2175030 -2.8568854 -0.2714613 -0.4127188 -0.2860093 -2.1702765 23 S -2.9619898 -0.2953237 -0.2129733 -0.2175030 -2.8568854 0.2714613 -0.4127188 0.2860093 -2.1702765 24 S -3.3012115 -0.2665885 0.2515552 -0.0520561 -1.7163669 -0.4537324 0.3807038 -0.4167145 -3.1254603 25 S -1.7163669 0.0520561 -0.4537324 0.2665885 -3.3012115 -0.2515552 -0.4167145 -0.3807038 -3.1254603 26 S -2.9619898 -0.2953237 0.2129733 -0.2175030 -2.8568854 -0.2714613 0.4127188 -0.2860093 -2.1702765 27 S -1.7163669 0.0520561 0.4537324 0.2665885 -3.3012115 0.2515552 0.4167145 0.3807038 -3.1254603 28 S -2.8568854 0.2175030 0.2714613 0.2953237 -2.9619898 0.2129733 0.2860093 0.4127188 -2.1702765 29 S -2.8568854 0.2175030 -0.2714613 0.2953237 -2.9619898 -0.2129733 -0.2860093 -0.4127188 -2.1702765 30 S -3.3012115 -0.2665885 -0.2515552 -0.0520561 -1.7163669 0.4537324 -0.3807038 0.4167145 -3.1254603 31 S -2.7352753 -0.1252808 -0.1388153 -0.2237227 -2.8158524 -0.1182281 -0.2515419 -0.1399796 -2.7158854 32 S -2.7352753 0.1252808 0.1388153 0.2237227 -2.8158524 -0.1182281 0.2515419 -0.1399796 -2.7158854 33 S -2.8568854 -0.2175030 0.2714613 -0.2953237 -2.9619898 -0.2129733 0.2860093 -0.4127188 -2.1702765 34 S -2.7352753 -0.1252808 0.1388153 -0.2237227 -2.8158524 0.1182281 0.2515419 0.1399796 -2.7158854 35 S -1.7163669 -0.0520561 -0.4537324 -0.2665885 -3.3012115 0.2515552 -0.4167145 0.3807038 -3.1254603 36 S -2.8568854 -0.2175030 -0.2714613 -0.2953237 -2.9619898 0.2129733 -0.2860093 0.4127188 -2.1702765 37 S -1.7163669 -0.0520561 0.4537324 -0.2665885 -3.3012115 -0.2515552 0.4167145 -0.3807038 -3.1254603 38 S -2.7352753 0.1252808 -0.1388153 0.2237227 -2.8158524 0.1182281 -0.2515419 0.1399796 -2.7158854 39 S -3.3012115 0.2665885 -0.2515552 0.0520561 -1.7163669 -0.4537324 -0.3807038 -0.4167145 -3.1254603 40 S -3.3012115 0.2665885 0.2515552 0.0520561 -1.7163669 0.4537324 0.3807038 0.4167145 -3.1254603 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ] 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: 0.43, Number of G-points: 303, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 -0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.914 ( -0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 -0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.516 ( -0.000 -0.000 0.000) 0.000 2.582 ( 0.000 -0.000 0.000) 0.000 2.627 ( -0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 -0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.788 ( -0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 -0.000 0.000) 0.000 2.835 ( -0.000 0.000 0.000) 0.000 2.835 ( 0.000 -0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.154 ( -0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.217 ( -0.000 0.000 0.000) 0.000 3.296 ( 0.000 -0.000 0.000) 0.000 3.428 ( -0.000 0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 -0.000 0.000) 0.000 3.555 ( -0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.799 ( -0.000 0.000 0.000) 0.000 3.799 ( 0.000 -0.000 0.000) 0.000 3.835 ( 0.000 -0.000 0.000) 0.000 3.882 ( -0.000 -0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.992 ( -0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.131 ( -0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.275 ( -0.000 0.000 0.000) 0.000 4.275 ( 0.000 -0.000 0.000) 0.000 4.572 ( 0.000 -0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 -0.000 0.000) 0.000 4.925 ( -0.000 0.000 0.000) 0.000 5.157 ( -0.000 0.000 0.000) 0.000 5.289 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 -0.000 0.000) 0.000 5.422 ( 0.000 -0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.458 ( -0.000 -0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 5.550 ( 0.000 -0.000 0.000) 0.000 5.718 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 -0.000 0.000) 0.000 5.761 ( 0.000 -0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.965 ( -0.000 -0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.309 ( 0.000 0.000 0.000) 0.000 6.309 ( 0.000 -0.000 0.000) 0.000 6.374 ( 0.000 -0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.458 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 -0.000 0.000) 0.000 6.604 ( -0.000 0.000 0.000) 0.000 6.610 ( 0.000 -0.000 0.000) 0.000 6.785 ( -0.000 0.000 0.000) 0.000 6.845 ( 0.000 -0.000 0.000) 0.000 6.869 ( 0.000 -0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 6.928 ( -0.000 -0.000 0.000) 0.000 6.943 ( 0.000 -0.000 0.000) 0.000 6.943 ( 0.000 -0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 7.098 ( -0.000 0.000 0.000) 0.000 7.257 ( -0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.287 ( 0.000 -0.000 0.000) 0.000 7.287 ( 0.000 0.000 0.000) 0.000 7.454 ( -0.000 -0.000 0.000) 0.000 7.454 ( 0.000 0.000 0.000) 0.000 7.691 ( 0.000 0.000 0.000) 0.000 7.726 ( 0.000 0.000 0.000) 0.000 7.744 ( -0.000 0.000 0.000) 0.000 7.885 ( -0.000 0.000 0.000) 0.000 7.885 ( 0.000 0.000 0.000) 0.000 8.011 ( 0.000 0.000 0.000) 0.000 8.076 ( -0.000 0.000 0.000) 0.000 8.121 ( 0.000 0.000 0.000) 0.000 8.154 ( 0.000 0.000 0.000) 0.000 8.382 ( -0.000 0.000 0.000) 0.000 8.564 ( 0.000 0.000 0.000) 0.000 8.609 ( 0.000 0.000 0.000) 0.000 8.609 ( 0.000 0.000 0.000) 0.000 8.629 ( 0.000 -0.000 0.000) 0.000 8.660 ( 0.000 -0.000 0.000) 0.000 8.665 ( 0.000 -0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 8.866 ( -0.000 0.000 0.000) 0.000 8.913 ( -0.000 -0.000 0.000) 0.000 8.929 ( -0.000 0.000 0.000) 0.000 8.929 ( 0.000 0.000 0.000) 0.000 8.983 ( 0.000 -0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.362 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -0.000 0.000 -0.000) 0.000 1.396 ( 0.000 -0.000 0.000) 0.000 1.562 ( 0.000 -0.000 0.000) 0.000 1.665 ( 0.000 -0.000 0.000) 0.000 1.741 ( 0.000 -0.000 0.000) 0.000 1.864 ( 0.000 -0.000 0.000) 0.000 2.147 ( 0.000 0.000 -0.000) 0.000 2.160 ( -0.000 -0.000 0.000) 0.000 2.187 ( 0.000 -0.000 -0.000) 0.000 2.231 ( 0.000 -0.000 0.000) 0.000 2.330 ( 0.000 -0.000 0.000) 0.000 2.360 ( -0.000 0.000 -0.000) 0.000 2.459 ( 0.000 -0.000 0.000) 0.000 2.552 ( 0.000 -0.000 0.000) 0.000 2.558 ( -0.000 -0.000 0.000) 0.000 2.624 ( 0.000 -0.000 0.000) 0.000 2.685 ( -0.000 0.000 0.000) 0.000 2.789 ( 0.000 -0.000 0.000) 0.000 2.797 ( 0.000 -0.000 0.000) 0.000 2.837 ( 0.000 -0.000 0.000) 0.000 2.886 ( 0.000 -0.000 0.000) 0.000 2.945 ( 0.000 -0.000 0.000) 0.000 2.997 ( 0.000 0.000 -0.000) 0.000 3.000 ( -0.000 -0.000 0.000) 0.000 3.119 ( 0.000 -0.000 0.000) 0.000 3.136 ( -0.000 0.000 -0.000) 0.000 3.179 ( 0.000 0.000 -0.000) 0.000 3.219 ( 0.000 -0.000 0.000) 0.000 3.245 ( 0.000 -0.000 0.000) 0.000 3.301 ( 0.000 -0.000 0.000) 0.000 3.345 ( 0.000 -0.000 0.000) 0.000 3.371 ( 0.000 -0.000 0.000) 0.000 3.453 ( 0.000 -0.000 0.000) 0.000 3.519 ( 0.000 -0.000 0.000) 0.000 3.639 ( 0.000 -0.000 0.000) 0.000 3.693 ( 0.000 -0.000 0.000) 0.000 3.773 ( -0.000 -0.000 0.000) 0.000 3.825 ( 0.000 -0.000 -0.000) 0.000 3.844 ( -0.000 -0.000 0.000) 0.000 3.888 ( 0.000 -0.000 0.000) 0.000 3.979 ( 0.000 -0.000 0.000) 0.000 4.038 ( 0.000 -0.000 0.000) 0.000 4.146 ( 0.000 -0.000 0.000) 0.000 4.172 ( -0.000 -0.000 0.000) 0.000 4.295 ( 0.000 -0.000 -0.000) 0.000 4.339 ( -0.000 -0.000 0.000) 0.000 4.375 ( 0.000 -0.000 0.000) 0.000 4.418 ( -0.000 0.000 0.000) 0.000 4.770 ( -0.000 0.000 -0.000) 0.000 4.770 ( 0.000 -0.000 0.000) 0.000 4.811 ( 0.000 -0.000 0.000) 0.000 4.890 ( 0.000 -0.000 0.000) 0.000 5.160 ( 0.000 -0.000 0.000) 0.000 5.247 ( 0.000 -0.000 0.000) 0.000 5.334 ( 0.000 -0.000 0.000) 0.000 5.423 ( 0.000 -0.000 0.000) 0.000 5.446 ( 0.000 -0.000 0.000) 0.000 5.471 ( 0.000 -0.000 0.000) 0.000 5.531 ( 0.000 -0.000 0.000) 0.000 5.551 ( 0.000 -0.000 0.000) 0.000 5.578 ( 0.000 -0.000 0.000) 0.000 5.584 ( 0.000 -0.000 0.000) 0.000 5.725 ( 0.000 -0.000 0.000) 0.000 5.780 ( 0.000 -0.000 0.000) 0.000 5.859 ( 0.000 -0.000 0.000) 0.000 5.916 ( 0.000 -0.000 0.000) 0.000 5.946 ( 0.000 -0.000 0.000) 0.000 6.011 ( 0.000 -0.000 0.000) 0.000 6.080 ( 0.000 -0.000 0.000) 0.000 6.111 ( 0.000 -0.000 -0.000) 0.000 6.132 ( -0.000 -0.000 0.000) 0.000 6.283 ( 0.000 -0.000 0.000) 0.000 6.308 ( 0.000 -0.000 0.000) 0.000 6.337 ( 0.000 -0.000 0.000) 0.000 6.449 ( 0.000 -0.000 0.000) 0.000 6.569 ( 0.000 0.000 -0.000) 0.000 6.576 ( 0.000 -0.000 0.000) 0.000 6.619 ( 0.000 0.000 -0.000) 0.000 6.661 ( 0.000 -0.000 0.000) 0.000 6.702 ( 0.000 -0.000 0.000) 0.000 6.796 ( 0.000 -0.000 0.000) 0.000 6.813 ( 0.000 -0.000 0.000) 0.000 6.971 ( -0.000 0.000 -0.000) 0.000 6.983 ( 0.000 -0.000 0.000) 0.000 7.076 ( 0.000 -0.000 0.000) 0.000 7.101 ( 0.000 -0.000 0.000) 0.000 7.111 ( 0.000 -0.000 0.000) 0.000 7.268 ( 0.000 -0.000 0.000) 0.000 7.317 ( 0.000 0.000 -0.000) 0.000 7.366 ( 0.000 -0.000 0.000) 0.000 7.483 ( 0.000 -0.000 0.000) 0.000 7.552 ( 0.000 -0.000 0.000) 0.000 7.579 ( 0.000 -0.000 0.000) 0.000 7.642 ( 0.000 -0.000 0.000) 0.000 7.777 ( 0.000 -0.000 0.000) 0.000 7.849 ( 0.000 -0.000 0.000) 0.000 7.906 ( 0.000 -0.000 0.000) 0.000 7.977 ( 0.000 -0.000 0.000) 0.000 7.990 ( 0.000 0.000 -0.000) 0.000 7.997 ( -0.000 0.000 0.000) 0.000 8.077 ( 0.000 -0.000 0.000) 0.000 8.097 ( 0.000 -0.000 0.000) 0.000 8.143 ( 0.000 -0.000 0.000) 0.000 8.308 ( 0.000 -0.000 0.000) 0.000 8.340 ( 0.000 0.000 -0.000) 0.000 8.407 ( 0.000 -0.000 0.000) 0.000 8.443 ( 0.000 -0.000 0.000) 0.000 8.495 ( -0.000 -0.000 0.000) 0.000 8.551 ( 0.000 -0.000 0.000) 0.000 8.637 ( 0.000 -0.000 0.000) 0.000 8.687 ( 0.000 -0.000 0.000) 0.000 8.688 ( -0.000 0.000 -0.000) 0.000 8.795 ( 0.000 -0.000 0.000) 0.000 8.870 ( 0.000 -0.000 0.000) 0.000 9.013 ( 0.000 -0.000 0.000) 0.000 9.058 ( 0.000 -0.000 0.000) 0.000 9.066 ( 0.000 -0.000 0.000) 0.000 9.156 ( 0.000 -0.000 0.000) 0.000 9.192 ( 0.000 -0.000 0.000) 0.000 9.232 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 3 (3/26) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 17.858 17.858 0.000) 25.254 0.741 ( 18.094 18.094 -0.000) 25.588 1.207 ( 28.478 28.478 0.000) 40.274 1.804 ( -1.093 -1.093 0.000) 1.546 1.898 ( 0.784 0.784 -0.000) 1.109 1.952 ( 2.553 2.553 0.000) 3.611 1.996 ( 4.806 4.806 0.000) 6.797 2.196 ( -3.685 -3.685 -0.000) 5.211 2.222 ( -1.286 -1.286 -0.000) 1.818 2.252 ( -2.414 -2.414 -0.000) 3.414 2.289 ( -2.221 -2.221 0.000) 3.141 2.385 ( 7.328 7.328 0.000) 10.363 2.386 ( -4.788 -4.788 0.000) 6.772 2.528 ( -3.333 -3.333 -0.000) 4.714 2.569 ( -1.905 -1.905 -0.000) 2.694 2.608 ( -2.648 -2.648 -0.000) 3.745 2.638 ( -0.386 -0.386 -0.000) 0.546 2.694 ( -2.089 -2.089 0.000) 2.955 2.713 ( 1.401 1.401 0.000) 1.981 2.745 ( -1.254 -1.254 -0.000) 1.773 2.840 ( 1.797 1.797 -0.000) 2.542 2.892 ( 0.547 0.547 0.000) 0.773 2.897 ( 3.138 3.138 0.000) 4.438 3.006 ( 3.217 3.217 0.000) 4.550 3.112 ( 6.280 6.280 -0.000) 8.881 3.142 ( 1.125 1.125 0.000) 1.591 3.159 ( 0.259 0.259 0.000) 0.367 3.280 ( 3.506 3.506 0.000) 4.958 3.284 ( 2.788 2.788 0.000) 3.943 3.331 ( -5.033 -5.033 -0.000) 7.118 3.430 ( 4.632 4.632 0.000) 6.551 3.504 ( -0.830 -0.830 0.000) 1.174 3.525 ( 1.918 1.918 0.000) 2.712 3.552 ( 1.869 1.869 0.000) 2.644 3.640 ( -0.580 -0.580 0.000) 0.821 3.698 ( -2.430 -2.430 0.000) 3.436 3.727 ( 0.522 0.522 0.000) 0.739 3.824 ( -0.051 -0.051 -0.000) 0.072 3.882 ( -2.167 -2.167 0.000) 3.065 4.005 ( 1.311 1.311 0.000) 1.854 4.009 ( 0.307 0.307 0.000) 0.435 4.062 ( -1.186 -1.186 -0.000) 1.678 4.076 ( -2.432 -2.432 0.000) 3.440 4.182 ( 1.140 1.140 0.000) 1.613 4.225 ( -0.269 -0.269 -0.000) 0.380 4.268 ( -0.702 -0.702 0.000) 0.993 4.324 ( -1.077 -1.077 -0.000) 1.523 4.529 ( -1.634 -1.634 0.000) 2.311 4.767 ( 0.524 0.524 0.000) 0.741 4.785 ( -0.272 -0.272 0.000) 0.384 4.885 ( -1.244 -1.244 0.000) 1.759 4.926 ( -0.505 -0.505 0.000) 0.714 5.147 ( -0.736 -0.736 0.000) 1.040 5.240 ( -2.565 -2.565 0.000) 3.628 5.370 ( -1.747 -1.747 -0.000) 2.470 5.375 ( -3.027 -3.027 0.000) 4.281 5.461 ( 0.779 0.779 -0.000) 1.102 5.506 ( 0.553 0.553 0.000) 0.782 5.516 ( -1.660 -1.660 0.000) 2.347 5.617 ( -0.137 -0.137 0.000) 0.194 5.691 ( -2.021 -2.021 -0.000) 2.858 5.745 ( -0.527 -0.527 0.000) 0.745 5.788 ( -3.638 -3.638 0.000) 5.144 5.820 ( -4.049 -4.049 0.000) 5.726 5.829 ( -1.956 -1.956 0.000) 2.767 5.837 ( -1.675 -1.675 -0.000) 2.368 5.871 ( -0.816 -0.816 0.000) 1.155 6.041 ( 1.547 1.547 -0.000) 2.188 6.173 ( -3.222 -3.222 0.000) 4.556 6.217 ( -5.947 -5.947 -0.000) 8.410 6.289 ( -2.658 -2.658 0.000) 3.759 6.297 ( -2.193 -2.193 0.000) 3.102 6.335 ( -6.427 -6.427 -0.000) 9.089 6.393 ( -3.508 -3.508 0.000) 4.962 6.452 ( -3.137 -3.137 0.000) 4.436 6.454 ( -3.005 -3.005 0.000) 4.250 6.608 ( 4.211 4.211 -0.000) 5.956 6.649 ( -1.907 -1.907 0.000) 2.697 6.684 ( -2.399 -2.399 0.000) 3.392 6.758 ( -0.701 -0.701 0.000) 0.992 6.818 ( -1.302 -1.302 0.000) 1.842 6.823 ( 0.420 0.420 0.000) 0.594 6.952 ( 2.058 2.058 0.000) 2.910 6.978 ( 0.830 0.830 0.000) 1.174 6.993 ( 1.691 1.691 0.000) 2.392 7.028 ( 2.859 2.859 -0.000) 4.044 7.188 ( 3.653 3.653 0.000) 5.166 7.205 ( 4.488 4.488 -0.000) 6.347 7.260 ( 0.998 0.998 -0.000) 1.412 7.357 ( 2.923 2.923 0.000) 4.133 7.399 ( 3.117 3.117 0.000) 4.408 7.413 ( 8.973 8.973 -0.000) 12.689 7.538 ( 4.259 4.259 0.000) 6.023 7.539 ( 4.819 4.819 0.000) 6.815 7.701 ( -0.063 -0.063 0.000) 0.090 7.773 ( 2.369 2.369 0.000) 3.350 7.804 ( 4.838 4.838 -0.000) 6.842 7.863 ( 2.528 2.528 -0.000) 3.575 7.890 ( 0.396 0.396 0.000) 0.560 8.050 ( 0.562 0.562 0.000) 0.794 8.096 ( -0.457 -0.457 0.000) 0.647 8.169 ( 3.504 3.504 0.000) 4.956 8.205 ( 1.259 1.259 0.000) 1.781 8.298 ( -1.247 -1.247 0.000) 1.764 8.381 ( -0.396 -0.396 0.000) 0.560 8.486 ( -3.560 -3.560 0.000) 5.035 8.493 ( -3.881 -3.881 0.000) 5.489 8.554 ( -1.829 -1.829 0.000) 2.587 8.600 ( -3.071 -3.071 -0.000) 4.343 8.622 ( -1.328 -1.328 0.000) 1.878 8.739 ( 0.803 0.803 0.000) 1.136 8.770 ( -3.431 -3.431 -0.000) 4.852 8.803 ( 0.580 0.580 0.000) 0.820 8.850 ( -1.871 -1.871 0.000) 2.646 8.924 ( 0.857 0.857 -0.000) 1.212 8.972 ( 1.735 1.735 0.000) 2.453 9.035 ( 1.861 1.861 0.000) 2.632 9.150 ( -2.637 -2.637 -0.000) 3.729 9.293 ( -2.957 -2.957 0.000) 4.182 9.319 ( -1.319 -1.319 0.000) 1.865 ======================= Grid point 4 (4/26) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -14.941 13.111 -8.942) 21.797 1.234 ( -17.359 9.416 -9.581) 21.950 1.637 ( -0.818 5.044 7.913) 9.419 1.757 ( -5.587 6.658 10.033) 13.274 1.876 ( 1.903 3.286 2.735) 4.679 1.946 ( 4.577 3.601 2.885) 6.499 2.063 ( -8.139 1.921 -2.809) 8.822 2.134 ( -5.965 1.834 -4.871) 7.917 2.190 ( 3.337 -1.438 -2.895) 4.646 2.212 ( -1.061 -1.222 -3.244) 3.626 2.331 ( 4.811 0.423 -4.199) 6.400 2.407 ( 4.161 0.815 -1.438) 4.477 2.449 ( -0.418 -0.218 -3.512) 3.543 2.513 ( -0.533 -4.897 2.349) 5.457 2.560 ( -2.533 1.785 -0.948) 3.240 2.592 ( -1.786 1.079 -0.386) 2.122 2.641 ( -0.123 0.957 -2.259) 2.456 2.683 ( -3.103 -2.490 -2.924) 4.938 2.722 ( -2.012 -2.631 2.874) 4.385 2.797 ( -1.140 -1.117 -4.002) 4.309 2.881 ( -1.451 0.025 0.599) 1.570 2.908 ( -0.265 -2.226 -1.803) 2.877 2.991 ( -2.023 -3.220 0.884) 3.904 3.018 ( -1.597 1.696 5.441) 5.919 3.121 ( -3.042 3.923 4.328) 6.586 3.139 ( 0.512 2.149 1.723) 2.802 3.212 ( -1.765 1.372 -0.856) 2.394 3.237 ( -2.580 2.268 3.944) 5.230 3.280 ( -2.414 4.050 3.768) 6.035 3.315 ( -0.719 3.111 7.956) 8.573 3.362 ( -1.057 2.072 -1.632) 2.842 3.467 ( 1.264 0.624 3.517) 3.789 3.503 ( 3.435 2.097 -0.431) 4.047 3.546 ( -0.018 0.632 4.076) 4.125 3.583 ( 0.263 0.916 -0.234) 0.981 3.678 ( -2.695 0.864 -1.004) 3.003 3.754 ( 1.649 0.288 1.574) 2.297 3.858 ( -0.357 1.808 1.495) 2.373 3.891 ( 3.190 -0.469 -2.088) 3.841 3.916 ( -1.700 0.328 -1.978) 2.629 4.007 ( 1.996 -0.134 0.219) 2.012 4.065 ( 2.006 -0.016 -2.813) 3.455 4.131 ( -0.041 1.123 -3.906) 4.064 4.229 ( 2.153 0.061 -1.863) 2.848 4.246 ( 0.210 -2.653 0.562) 2.720 4.280 ( -0.215 -2.048 -0.935) 2.262 4.327 ( -1.674 -2.793 -3.328) 4.656 4.464 ( 2.475 -0.626 2.402) 3.505 4.765 ( 0.360 0.141 -0.009) 0.386 4.773 ( 0.393 -0.125 0.173) 0.447 4.862 ( 1.212 1.860 0.723) 2.334 4.906 ( 0.564 0.464 -0.469) 0.868 5.141 ( 0.267 -1.957 -0.726) 2.105 5.201 ( 0.545 -5.829 1.136) 5.964 5.281 ( 3.814 -2.743 0.909) 4.785 5.366 ( 0.463 -6.444 -0.532) 6.483 5.454 ( 0.669 -0.029 0.618) 0.912 5.489 ( 0.160 -0.676 1.983) 2.101 5.510 ( 0.324 0.975 -1.559) 1.867 5.593 ( 0.753 1.142 0.481) 1.449 5.628 ( 6.227 -0.482 -1.056) 6.334 5.671 ( 3.996 1.284 -0.665) 4.250 5.729 ( 1.509 -1.043 0.417) 1.881 5.777 ( 1.100 -3.091 -2.199) 3.950 5.827 ( -0.041 -2.767 -0.955) 2.928 5.859 ( -0.670 -3.700 -1.185) 3.942 5.896 ( -2.636 -2.440 0.093) 3.593 6.022 ( 6.402 -1.218 1.635) 6.719 6.042 ( -2.045 -0.946 2.130) 3.100 6.122 ( 5.997 -4.442 1.209) 7.560 6.165 ( 3.168 -7.561 -0.078) 8.198 6.209 ( 4.333 -3.868 1.092) 5.910 6.279 ( 1.078 -1.157 -0.096) 1.584 6.341 ( 0.199 -4.581 0.322) 4.596 6.408 ( 3.458 -3.212 -0.497) 4.746 6.482 ( -0.348 -3.587 -1.671) 3.972 6.597 ( 2.469 -1.067 1.249) 2.965 6.639 ( 0.691 -1.081 -2.239) 2.581 6.653 ( -0.082 2.418 0.695) 2.517 6.762 ( 0.181 -1.400 0.552) 1.516 6.800 ( -1.337 3.127 0.424) 3.427 6.874 ( -0.367 2.041 -1.979) 2.867 6.929 ( -1.856 0.350 3.703) 4.157 6.994 ( -1.155 1.792 -0.917) 2.321 7.016 ( -1.325 -0.221 0.306) 1.378 7.071 ( -2.490 1.957 0.506) 3.207 7.208 ( 0.887 5.559 1.964) 5.962 7.278 ( -3.038 2.965 -2.808) 5.090 7.367 ( -3.486 5.799 -0.055) 6.766 7.423 ( -1.495 1.599 -2.623) 3.416 7.458 ( -4.387 3.076 0.775) 5.414 7.548 ( -5.023 7.293 -0.022) 8.856 7.620 ( -2.941 4.256 2.315) 5.668 7.656 ( -3.527 1.525 0.281) 3.852 7.751 ( -4.721 2.913 0.185) 5.550 7.798 ( -4.602 3.961 -1.043) 6.161 7.877 ( -2.230 2.639 1.216) 3.663 7.944 ( -2.805 0.706 -0.843) 3.012 7.955 ( -3.167 1.484 -1.553) 3.826 8.018 ( -1.244 0.718 1.934) 2.408 8.084 ( 3.178 0.046 -1.147) 3.379 8.151 ( 4.209 2.689 -1.140) 5.123 8.243 ( 0.870 -0.041 1.438) 1.681 8.315 ( 1.896 -1.607 -1.843) 3.094 8.381 ( 0.597 -1.081 -0.167) 1.246 8.397 ( 0.584 -2.572 -0.380) 2.665 8.443 ( 5.456 -1.517 -1.291) 5.809 8.496 ( 2.989 -3.746 -0.861) 4.870 8.549 ( 2.170 -1.190 0.354) 2.500 8.600 ( -1.395 -0.764 0.838) 1.798 8.677 ( 2.002 0.038 -0.026) 2.003 8.737 ( 0.256 -2.080 0.802) 2.244 8.779 ( 3.896 -1.080 -0.173) 4.046 8.843 ( 0.885 -4.232 0.057) 4.324 8.967 ( -2.933 -0.389 -0.453) 2.993 9.025 ( -0.515 0.023 1.115) 1.228 9.051 ( -2.476 0.479 -0.737) 2.627 9.116 ( -2.885 0.643 1.093) 3.151 9.229 ( 3.768 -1.706 -0.226) 4.143 9.270 ( 3.425 -1.801 0.388) 3.889 ======================= Grid point 5 (5/26) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 15.786 15.786 0.000) 22.325 1.402 ( 15.138 15.138 0.000) 21.409 1.817 ( 1.816 1.816 0.000) 2.568 1.880 ( 1.329 1.329 0.000) 1.879 1.993 ( 1.106 1.106 0.000) 1.564 2.069 ( 0.215 0.215 0.000) 0.304 2.097 ( -0.251 -0.251 0.000) 0.354 2.161 ( -1.332 -1.332 0.000) 1.883 2.167 ( -0.670 -0.670 0.000) 0.947 2.193 ( 1.316 1.316 0.000) 1.862 2.298 ( 4.897 4.897 -0.000) 6.926 2.335 ( 0.634 0.634 0.000) 0.897 2.412 ( 5.444 5.444 -0.000) 7.700 2.413 ( -6.797 -6.797 -0.000) 9.612 2.528 ( -4.573 -4.573 0.000) 6.467 2.577 ( 2.104 2.104 0.000) 2.976 2.621 ( -1.176 -1.176 -0.000) 1.663 2.643 ( -2.461 -2.461 -0.000) 3.480 2.695 ( 5.879 5.879 0.000) 8.314 2.800 ( 5.870 5.870 0.000) 8.301 2.902 ( 0.107 0.107 -0.000) 0.151 2.940 ( -0.539 -0.539 -0.000) 0.762 2.955 ( 1.941 1.941 -0.000) 2.745 3.100 ( -3.583 -3.583 0.000) 5.067 3.136 ( 1.340 1.340 -0.000) 1.895 3.160 ( -1.220 -1.220 0.000) 1.725 3.222 ( -0.149 -0.149 0.000) 0.210 3.282 ( 2.313 2.313 0.000) 3.271 3.394 ( 4.829 4.829 0.000) 6.829 3.405 ( -2.191 -2.191 0.000) 3.098 3.466 ( -0.933 -0.933 0.000) 1.319 3.470 ( 0.413 0.413 0.000) 0.584 3.504 ( 0.023 0.023 0.000) 0.032 3.653 ( -2.976 -2.976 0.000) 4.209 3.688 ( 5.781 5.781 0.000) 8.176 3.778 ( 0.720 0.720 -0.000) 1.018 3.786 ( 5.759 5.759 0.000) 8.145 3.865 ( 2.102 2.102 0.000) 2.973 3.870 ( 3.091 3.091 0.000) 4.371 3.895 ( -3.708 -3.708 0.000) 5.244 4.016 ( 1.151 1.151 0.000) 1.628 4.043 ( 0.012 0.012 0.000) 0.017 4.073 ( -0.739 -0.739 0.000) 1.045 4.133 ( -3.444 -3.444 0.000) 4.871 4.207 ( -0.709 -0.709 0.000) 1.002 4.240 ( -0.286 -0.286 0.000) 0.404 4.244 ( -2.704 -2.704 0.000) 3.824 4.470 ( -1.820 -1.820 0.000) 2.573 4.762 ( -0.239 -0.239 -0.000) 0.338 4.779 ( -0.032 -0.032 0.000) 0.045 4.894 ( 1.552 1.552 0.000) 2.195 4.921 ( 0.442 0.442 -0.000) 0.625 5.097 ( -1.654 -1.654 0.000) 2.338 5.110 ( -3.339 -3.339 0.000) 4.722 5.205 ( -4.911 -4.911 -0.000) 6.945 5.241 ( -4.848 -4.848 -0.000) 6.856 5.428 ( -1.810 -1.810 0.000) 2.560 5.503 ( -0.957 -0.957 0.000) 1.354 5.516 ( 1.365 1.365 0.000) 1.931 5.548 ( -4.478 -4.478 0.000) 6.332 5.639 ( -3.000 -3.000 0.000) 4.243 5.641 ( 1.612 1.612 0.000) 2.280 5.674 ( 0.683 0.683 0.000) 0.966 5.718 ( -2.278 -2.278 -0.000) 3.222 5.789 ( -0.334 -0.334 0.000) 0.472 5.795 ( -1.769 -1.769 0.000) 2.502 5.897 ( 1.399 1.399 -0.000) 1.979 5.992 ( -4.499 -4.499 0.000) 6.362 5.997 ( -4.862 -4.862 0.000) 6.876 6.042 ( -2.622 -2.622 0.000) 3.707 6.071 ( -3.351 -3.351 0.000) 4.739 6.133 ( -4.417 -4.417 0.000) 6.247 6.283 ( -0.768 -0.768 -0.000) 1.086 6.309 ( 0.919 0.919 0.000) 1.300 6.337 ( -1.335 -1.335 -0.000) 1.888 6.460 ( 1.096 1.096 0.000) 1.549 6.570 ( -1.841 -1.841 -0.000) 2.603 6.585 ( -0.945 -0.945 0.000) 1.336 6.681 ( -3.013 -3.013 0.000) 4.261 6.724 ( -1.349 -1.349 0.000) 1.907 6.865 ( 4.236 4.236 0.000) 5.990 6.878 ( 1.662 1.662 -0.000) 2.351 6.994 ( 0.787 0.787 -0.000) 1.113 7.021 ( 0.834 0.834 0.000) 1.180 7.052 ( 1.324 1.324 0.000) 1.872 7.054 ( 0.120 0.120 0.000) 0.169 7.289 ( -0.588 -0.588 0.000) 0.832 7.305 ( 1.022 1.022 0.000) 1.445 7.428 ( 5.341 5.341 0.000) 7.553 7.510 ( 5.864 5.864 0.000) 8.292 7.511 ( 2.369 2.369 0.000) 3.350 7.717 ( 2.874 2.874 -0.000) 4.065 7.740 ( 5.693 5.693 0.000) 8.051 7.756 ( 4.638 4.638 0.000) 6.560 7.768 ( 6.152 6.152 -0.000) 8.701 7.906 ( -0.514 -0.514 -0.000) 0.727 7.918 ( 3.232 3.232 0.000) 4.571 7.945 ( 1.683 1.683 -0.000) 2.380 7.993 ( 4.031 4.031 0.000) 5.701 8.031 ( -0.508 -0.508 0.000) 0.718 8.092 ( 0.473 0.473 0.000) 0.669 8.183 ( -0.511 -0.511 -0.000) 0.723 8.201 ( -3.157 -3.157 -0.000) 4.465 8.264 ( -1.541 -1.541 0.000) 2.179 8.350 ( -2.929 -2.929 -0.000) 4.142 8.355 ( -0.733 -0.733 -0.000) 1.037 8.377 ( -2.123 -2.123 0.000) 3.003 8.439 ( -4.088 -4.088 0.000) 5.781 8.497 ( -1.151 -1.151 -0.000) 1.628 8.619 ( 1.207 1.207 0.000) 1.706 8.629 ( -1.942 -1.942 -0.000) 2.746 8.710 ( -2.358 -2.358 0.000) 3.335 8.756 ( -2.767 -2.767 0.000) 3.913 8.761 ( -2.090 -2.090 0.000) 2.956 8.976 ( 0.738 0.738 0.000) 1.044 9.020 ( -1.713 -1.713 0.000) 2.423 9.065 ( 2.891 2.891 0.000) 4.088 9.138 ( 1.248 1.248 0.000) 1.765 9.189 ( -1.692 -1.692 -0.000) 2.393 9.246 ( -2.123 -2.123 0.000) 3.003 ======================= Grid point 7 (6/26) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( -3.115 -3.115 -0.000) 4.405 1.845 ( 3.115 3.115 0.000) 4.405 1.872 ( -1.986 -1.986 -0.000) 2.809 1.872 ( 1.986 1.986 -0.000) 2.809 2.026 ( -2.996 -2.996 -0.000) 4.236 2.026 ( 2.996 2.996 -0.000) 4.236 2.054 ( -2.093 -2.093 0.000) 2.960 2.054 ( 2.093 2.093 0.000) 2.960 2.128 ( -1.063 -1.063 0.000) 1.504 2.128 ( 1.063 1.063 0.000) 1.504 2.243 ( -3.682 -3.682 0.000) 5.208 2.243 ( 3.682 3.682 -0.000) 5.208 2.381 ( -1.902 -1.902 0.000) 2.689 2.381 ( 1.902 1.902 0.000) 2.689 2.598 ( -0.365 -0.365 0.000) 0.517 2.598 ( 0.365 0.365 0.000) 0.517 2.735 ( -6.095 -6.095 -0.000) 8.620 2.735 ( 6.095 6.095 -0.000) 8.620 2.832 ( -6.209 -6.209 0.000) 8.781 2.832 ( 6.209 6.209 0.000) 8.781 2.903 ( -1.203 -1.203 0.000) 1.701 2.903 ( 1.203 1.203 0.000) 1.701 3.076 ( -1.455 -1.455 -0.000) 2.058 3.076 ( 1.455 1.455 -0.000) 2.058 3.113 ( -4.268 -4.268 0.000) 6.036 3.113 ( 4.268 4.268 0.000) 6.036 3.244 ( -2.036 -2.036 0.000) 2.879 3.244 ( 2.036 2.036 -0.000) 2.879 3.375 ( -2.128 -2.128 0.000) 3.009 3.375 ( 2.128 2.128 0.000) 3.009 3.503 ( -1.608 -1.608 0.000) 2.274 3.503 ( 1.608 1.608 0.000) 2.274 3.630 ( -1.229 -1.229 -0.000) 1.738 3.630 ( 1.229 1.229 -0.000) 1.738 3.740 ( -4.515 -4.515 -0.000) 6.385 3.740 ( 4.515 4.515 0.000) 6.385 3.875 ( -3.281 -3.281 0.000) 4.639 3.875 ( 3.281 3.281 0.000) 4.639 3.925 ( -1.040 -1.040 -0.000) 1.471 3.925 ( 1.040 1.040 0.000) 1.471 3.999 ( -2.039 -2.039 0.000) 2.884 3.999 ( 2.039 2.039 -0.000) 2.884 4.093 ( -3.198 -3.198 0.000) 4.523 4.093 ( 3.198 3.198 0.000) 4.523 4.197 ( -1.039 -1.039 0.000) 1.470 4.197 ( 1.039 1.039 0.000) 1.470 4.320 ( -5.686 -5.686 0.000) 8.041 4.320 ( 5.686 5.686 -0.000) 8.041 4.773 ( -0.406 -0.406 -0.000) 0.575 4.773 ( 0.406 0.406 0.000) 0.575 4.953 ( -0.123 -0.123 0.000) 0.173 4.953 ( 0.123 0.123 0.000) 0.173 5.058 ( -1.021 -1.021 0.000) 1.444 5.058 ( 1.021 1.021 -0.000) 1.444 5.067 ( -2.074 -2.074 0.000) 2.934 5.067 ( 2.074 2.074 0.000) 2.934 5.405 ( -1.111 -1.111 -0.000) 1.571 5.405 ( 1.111 1.111 0.000) 1.571 5.532 ( -0.922 -0.922 -0.000) 1.304 5.532 ( 0.922 0.922 -0.000) 1.304 5.612 ( -2.057 -2.057 0.000) 2.909 5.612 ( 2.057 2.057 -0.000) 2.909 5.716 ( -1.076 -1.076 -0.000) 1.522 5.716 ( 1.076 1.076 0.000) 1.522 5.797 ( -4.380 -4.380 -0.000) 6.194 5.797 ( 4.380 4.380 0.000) 6.194 5.833 ( -2.241 -2.241 0.000) 3.169 5.833 ( 2.241 2.241 0.000) 3.169 5.979 ( -1.285 -1.285 -0.000) 1.818 5.979 ( 1.286 1.286 -0.000) 1.818 6.006 ( -1.006 -1.006 -0.000) 1.423 6.006 ( 1.006 1.006 0.000) 1.423 6.289 ( -0.491 -0.491 0.000) 0.694 6.289 ( 0.491 0.491 0.000) 0.694 6.428 ( -2.711 -2.711 -0.000) 3.834 6.428 ( 2.711 2.711 0.000) 3.834 6.542 ( -1.375 -1.375 0.000) 1.945 6.542 ( 1.375 1.375 0.000) 1.945 6.651 ( -2.214 -2.214 0.000) 3.131 6.651 ( 2.214 2.214 0.000) 3.131 6.924 ( -0.617 -0.617 0.000) 0.873 6.924 ( 0.617 0.617 0.000) 0.873 7.025 ( -0.244 -0.244 0.000) 0.345 7.025 ( 0.244 0.244 -0.000) 0.345 7.113 ( -0.601 -0.601 0.000) 0.850 7.113 ( 0.601 0.601 0.000) 0.850 7.255 ( -1.589 -1.589 -0.000) 2.248 7.255 ( 1.589 1.589 0.000) 2.248 7.552 ( -0.775 -0.775 -0.000) 1.096 7.552 ( 0.775 0.775 0.000) 1.096 7.772 ( -5.749 -5.749 -0.000) 8.130 7.772 ( 5.749 5.749 0.000) 8.130 7.807 ( -1.565 -1.565 0.000) 2.214 7.807 ( 1.565 1.565 0.000) 2.214 7.905 ( -0.662 -0.662 0.000) 0.936 7.905 ( 0.662 0.662 0.000) 0.936 7.964 ( -4.736 -4.736 -0.000) 6.698 7.964 ( 4.736 4.736 0.000) 6.698 8.080 ( -1.042 -1.042 0.000) 1.474 8.080 ( 1.042 1.042 0.000) 1.474 8.159 ( -3.206 -3.206 0.000) 4.534 8.159 ( 3.206 3.206 0.000) 4.534 8.166 ( -1.887 -1.887 0.000) 2.668 8.166 ( 1.887 1.887 -0.000) 2.668 8.290 ( -0.052 -0.052 -0.000) 0.073 8.290 ( 0.052 0.052 0.000) 0.073 8.311 ( -0.019 -0.019 0.000) 0.027 8.311 ( 0.019 0.019 0.000) 0.027 8.577 ( -3.485 -3.485 0.000) 4.928 8.577 ( 3.485 3.485 0.000) 4.928 8.622 ( -1.562 -1.562 0.000) 2.209 8.622 ( 1.562 1.562 0.000) 2.209 8.702 ( -0.850 -0.850 0.000) 1.203 8.702 ( 0.850 0.850 0.000) 1.203 8.986 ( -0.194 -0.194 0.000) 0.274 8.986 ( 0.194 0.194 0.000) 0.274 9.147 ( -0.889 -0.889 -0.000) 1.257 9.147 ( 0.889 0.889 0.000) 1.257 9.179 ( -1.073 -1.073 0.000) 1.518 9.179 ( 1.073 1.073 0.000) 1.518 ======================= Grid point 15 (7/26) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -23.026 0.000 -0.000) 23.026 0.514 ( -25.597 0.000 -0.000) 25.597 0.904 ( -44.372 0.000 -0.000) 44.372 1.816 ( 3.775 -0.000 0.000) 3.775 1.892 ( 2.422 -0.000 0.000) 2.422 1.919 ( -4.921 0.000 -0.000) 4.921 1.935 ( -1.879 0.000 -0.000) 1.879 2.229 ( 1.531 -0.000 0.000) 1.531 2.250 ( -9.022 0.000 -0.000) 9.022 2.255 ( 3.055 -0.000 0.000) 3.055 2.305 ( 5.061 -0.000 0.000) 5.061 2.342 ( 0.808 -0.000 0.000) 0.808 2.431 ( 7.188 -0.000 0.000) 7.188 2.557 ( 4.899 -0.000 0.000) 4.899 2.619 ( 0.347 -0.000 0.000) 0.347 2.626 ( 0.713 -0.000 0.000) 0.713 2.631 ( 6.169 -0.000 0.000) 6.169 2.665 ( 5.856 -0.000 0.000) 5.856 2.688 ( -5.996 0.000 -0.000) 5.996 2.795 ( -1.726 0.000 -0.000) 1.726 2.834 ( -1.418 0.000 -0.000) 1.418 2.893 ( -7.893 0.000 -0.000) 7.893 2.916 ( -7.548 0.000 -0.000) 7.548 2.972 ( -0.801 0.000 -0.000) 0.801 3.004 ( -8.537 0.000 -0.000) 8.537 3.119 ( 2.352 -0.000 0.000) 2.352 3.174 ( 0.657 -0.000 0.000) 0.657 3.200 ( -0.055 0.000 -0.000) 0.055 3.286 ( -6.984 0.000 -0.000) 6.984 3.341 ( -1.965 0.000 -0.000) 1.965 3.437 ( 3.601 -0.000 0.000) 3.601 3.470 ( 6.561 -0.000 0.000) 6.561 3.485 ( -5.395 0.000 -0.000) 5.395 3.558 ( -4.292 0.000 -0.000) 4.292 3.636 ( -1.355 0.000 -0.000) 1.355 3.730 ( 2.436 -0.000 0.000) 2.436 3.753 ( 4.136 -0.000 0.000) 4.136 3.813 ( 2.367 -0.000 0.000) 2.367 3.913 ( -0.646 0.000 -0.000) 0.646 3.958 ( -0.008 0.000 -0.000) 0.008 4.011 ( -1.384 0.000 -0.000) 1.384 4.066 ( 4.534 -0.000 0.000) 4.534 4.095 ( 2.789 -0.000 0.000) 2.789 4.180 ( -2.479 0.000 -0.000) 2.479 4.237 ( -1.786 0.000 -0.000) 1.786 4.290 ( -1.091 0.000 -0.000) 1.091 4.320 ( 1.928 -0.000 0.000) 1.928 4.545 ( 2.434 -0.000 0.000) 2.434 4.750 ( -0.042 0.000 -0.000) 0.042 4.796 ( -0.255 0.000 -0.000) 0.255 4.905 ( 1.875 -0.000 0.000) 1.875 4.916 ( 2.079 -0.000 0.000) 2.079 5.156 ( 0.087 -0.000 0.000) 0.087 5.310 ( -1.449 0.000 -0.000) 1.449 5.392 ( 0.617 -0.000 0.000) 0.617 5.397 ( 2.486 -0.000 0.000) 2.486 5.444 ( 1.245 -0.000 0.000) 1.245 5.496 ( -1.176 0.000 -0.000) 1.176 5.535 ( 1.476 -0.000 0.000) 1.476 5.616 ( 0.872 -0.000 0.000) 0.872 5.729 ( 2.043 -0.000 0.000) 2.043 5.741 ( -2.147 0.000 -0.000) 2.147 5.793 ( 8.347 -0.000 0.000) 8.347 5.808 ( 6.463 -0.000 0.000) 6.463 5.837 ( 2.250 -0.000 0.000) 2.250 5.888 ( -1.392 0.000 -0.000) 1.392 5.997 ( -2.946 0.000 -0.000) 2.946 6.008 ( -0.065 0.000 -0.000) 0.065 6.192 ( 3.792 -0.000 0.000) 3.792 6.271 ( 4.277 -0.000 0.000) 4.277 6.291 ( 1.613 -0.000 0.000) 1.613 6.384 ( 3.343 -0.000 0.000) 3.343 6.387 ( 8.105 -0.000 0.000) 8.105 6.402 ( 7.072 -0.000 0.000) 7.072 6.472 ( 0.938 -0.000 0.000) 0.938 6.544 ( -2.694 0.000 -0.000) 2.694 6.588 ( 0.643 -0.000 0.000) 0.643 6.659 ( -0.307 0.000 -0.000) 0.307 6.736 ( 2.749 -0.000 0.000) 2.749 6.770 ( 4.343 -0.000 0.000) 4.343 6.786 ( 4.221 -0.000 0.000) 4.221 6.836 ( 1.158 -0.000 0.000) 1.158 6.926 ( -3.708 0.000 -0.000) 3.708 6.936 ( -2.540 0.000 -0.000) 2.540 6.961 ( -0.047 0.000 -0.000) 0.047 7.043 ( -6.691 0.000 -0.000) 6.691 7.105 ( -2.889 0.000 -0.000) 2.889 7.176 ( -6.391 0.000 -0.000) 6.391 7.212 ( 1.699 -0.000 0.000) 1.699 7.328 ( -9.674 0.000 -0.000) 9.674 7.328 ( -2.596 0.000 -0.000) 2.596 7.378 ( -4.516 0.000 -0.000) 4.516 7.488 ( -5.533 0.000 -0.000) 5.533 7.508 ( -7.282 0.000 -0.000) 7.282 7.689 ( 3.751 -0.000 0.000) 3.751 7.721 ( -1.216 0.000 -0.000) 1.216 7.764 ( -2.466 0.000 -0.000) 2.466 7.798 ( -2.413 0.000 -0.000) 2.413 7.914 ( -2.235 0.000 -0.000) 2.235 8.032 ( -0.638 0.000 -0.000) 0.638 8.099 ( -1.685 0.000 -0.000) 1.685 8.121 ( 0.002 -0.000 0.000) 0.002 8.199 ( -4.655 0.000 -0.000) 4.655 8.317 ( 1.433 -0.000 0.000) 1.433 8.385 ( -0.300 0.000 -0.000) 0.300 8.491 ( 7.403 -0.000 0.000) 7.403 8.542 ( 1.399 -0.000 0.000) 1.399 8.613 ( 3.335 -0.000 0.000) 3.335 8.628 ( 2.979 -0.000 0.000) 2.979 8.652 ( 2.156 -0.000 0.000) 2.156 8.689 ( 0.110 -0.000 0.000) 0.110 8.778 ( 4.905 -0.000 0.000) 4.905 8.801 ( -4.262 0.000 -0.000) 4.262 8.904 ( 0.179 -0.000 0.000) 0.179 8.909 ( 0.042 -0.000 0.000) 0.042 8.954 ( -2.150 0.000 -0.000) 2.150 9.012 ( -2.419 0.000 -0.000) 2.419 9.209 ( 1.400 -0.000 0.000) 1.400 9.319 ( 2.231 -0.000 0.000) 2.231 9.328 ( 2.990 -0.000 0.000) 2.990 ======================= Grid point 16 (8/26) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 16.421 -0.000 11.787) 20.213 1.136 ( 19.224 -0.000 10.969) 22.133 1.596 ( 0.464 0.000 -9.342) 9.353 1.672 ( 4.745 0.000 -10.347) 11.384 1.838 ( 0.737 0.000 -1.934) 2.070 1.903 ( 2.559 -0.000 -0.471) 2.602 2.010 ( 7.591 -0.000 8.571) 11.450 2.164 ( -1.537 -0.000 3.651) 3.961 2.200 ( -3.098 0.000 -0.059) 3.099 2.224 ( 0.682 -0.000 2.144) 2.250 2.307 ( -4.736 -0.000 5.060) 6.931 2.393 ( -5.293 0.000 -1.518) 5.507 2.467 ( -0.399 -0.000 3.510) 3.532 2.521 ( 5.111 -0.000 -0.957) 5.200 2.567 ( -0.847 -0.000 0.503) 0.985 2.588 ( 1.034 -0.000 1.174) 1.564 2.627 ( -0.024 0.000 -1.014) 1.015 2.690 ( 5.833 -0.000 4.748) 7.521 2.775 ( 1.748 -0.000 -0.540) 1.829 2.814 ( 2.093 0.000 -0.887) 2.273 2.900 ( 1.197 -0.000 2.872) 3.111 2.963 ( 3.095 0.000 -3.395) 4.594 2.981 ( 1.122 0.000 -2.095) 2.377 3.042 ( 2.990 0.000 -1.706) 3.442 3.067 ( 0.541 0.000 -4.629) 4.660 3.112 ( 7.948 0.000 -4.861) 9.317 3.149 ( -0.911 0.000 -4.668) 4.756 3.212 ( 2.550 -0.000 3.583) 4.398 3.247 ( -1.114 0.000 -4.157) 4.303 3.276 ( 1.159 0.000 -7.332) 7.423 3.355 ( -2.277 -0.000 3.867) 4.488 3.436 ( 0.883 0.000 -0.824) 1.208 3.498 ( -3.258 0.000 -4.305) 5.399 3.540 ( -4.550 0.000 -5.298) 6.983 3.575 ( 0.750 -0.000 1.142) 1.367 3.666 ( 1.561 -0.000 1.937) 2.487 3.780 ( -1.897 -0.000 2.354) 3.024 3.814 ( 0.989 0.000 -4.660) 4.764 3.906 ( -3.988 0.000 0.027) 3.988 3.920 ( 1.232 -0.000 3.065) 3.304 3.978 ( -3.152 -0.000 1.685) 3.574 4.072 ( -1.995 -0.000 3.309) 3.863 4.125 ( 1.121 -0.000 2.485) 2.726 4.226 ( -3.695 -0.000 1.604) 4.028 4.281 ( 1.743 0.000 -0.796) 1.917 4.298 ( 3.467 -0.000 1.427) 3.749 4.352 ( -0.611 -0.000 2.569) 2.641 4.471 ( -2.721 0.000 -1.968) 3.358 4.761 ( 0.474 -0.000 0.809) 0.938 4.779 ( -0.301 0.000 -1.057) 1.099 4.839 ( -2.803 0.000 -1.108) 3.014 4.900 ( -0.830 -0.000 0.931) 1.247 5.162 ( 0.031 -0.000 1.080) 1.081 5.275 ( -1.980 0.000 -2.094) 2.882 5.325 ( 0.126 0.000 -2.572) 2.576 5.425 ( -0.451 -0.000 0.940) 1.043 5.445 ( -0.059 -0.000 2.358) 2.359 5.491 ( 0.289 0.000 -1.146) 1.182 5.500 ( -0.592 0.000 -1.371) 1.494 5.573 ( -0.605 0.000 -0.493) 0.781 5.642 ( -6.587 0.000 0.995) 6.662 5.658 ( -5.220 0.000 -0.718) 5.269 5.725 ( -1.481 0.000 -0.854) 1.709 5.802 ( -1.378 -0.000 3.147) 3.435 5.833 ( 2.156 -0.000 2.803) 3.536 5.912 ( 1.160 -0.000 -0.319) 1.203 5.978 ( -0.262 0.000 -0.899) 0.936 6.019 ( -0.025 0.000 -2.685) 2.685 6.052 ( -2.763 0.000 -0.498) 2.807 6.163 ( -7.729 0.000 -0.630) 7.755 6.221 ( -4.708 0.000 -0.759) 4.768 6.283 ( -0.439 -0.000 0.534) 0.691 6.336 ( -1.625 -0.000 1.448) 2.176 6.350 ( -2.116 0.000 0.256) 2.132 6.468 ( -1.909 0.000 -0.793) 2.067 6.559 ( -0.368 -0.000 3.525) 3.544 6.606 ( 0.700 -0.000 0.406) 0.809 6.616 ( -2.056 0.000 -2.632) 3.340 6.686 ( -2.018 -0.000 0.808) 2.174 6.714 ( -1.344 0.000 -0.792) 1.560 6.785 ( 1.038 -0.000 1.986) 2.241 6.818 ( -0.503 0.000 -1.195) 1.296 6.949 ( 2.420 -0.000 -0.300) 2.439 6.976 ( 1.612 0.000 -0.749) 1.778 6.998 ( 3.059 0.000 -1.394) 3.362 7.069 ( 3.809 0.000 -4.028) 5.544 7.128 ( -0.262 -0.000 0.216) 0.340 7.239 ( 1.862 -0.000 2.730) 3.304 7.293 ( 2.424 -0.000 -0.677) 2.516 7.405 ( -1.414 -0.000 2.335) 2.729 7.415 ( 4.787 -0.000 0.597) 4.824 7.487 ( 7.527 -0.000 -2.173) 7.834 7.575 ( 0.974 0.000 -1.633) 1.902 7.635 ( 2.146 0.000 -0.680) 2.251 7.720 ( 1.528 -0.000 1.451) 2.108 7.767 ( 11.385 -0.000 1.337) 11.464 7.840 ( 1.358 -0.000 0.370) 1.408 7.924 ( 4.787 -0.000 3.847) 6.142 7.953 ( 2.487 -0.000 0.331) 2.509 8.001 ( -0.210 0.000 -3.088) 3.095 8.095 ( -1.263 -0.000 0.717) 1.453 8.114 ( -5.210 0.000 -0.080) 5.211 8.240 ( -1.460 0.000 -1.453) 2.060 8.324 ( -0.711 -0.000 0.557) 0.903 8.390 ( 0.271 -0.000 2.741) 2.754 8.434 ( -1.164 -0.000 1.869) 2.202 8.456 ( -6.960 0.000 -0.312) 6.967 8.542 ( -1.212 0.000 -1.648) 2.045 8.558 ( -4.557 0.000 1.215) 4.717 8.621 ( 0.247 -0.000 0.276) 0.370 8.651 ( -1.482 0.000 -0.821) 1.694 8.759 ( 2.073 -0.000 -0.081) 2.075 8.793 ( -4.323 0.000 -0.191) 4.328 8.893 ( -1.063 0.000 -0.176) 1.078 8.981 ( 3.435 -0.000 1.458) 3.732 9.006 ( 3.362 -0.000 0.031) 3.363 9.055 ( 1.723 0.000 -1.005) 1.995 9.116 ( 1.912 0.000 -2.969) 3.531 9.248 ( -4.070 0.000 -0.036) 4.070 9.290 ( -4.351 0.000 0.746) 4.415 ======================= Grid point 18 (9/26) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -0.000 13.059 -0.000) 13.059 1.476 ( 0.000 7.776 0.000) 7.776 1.598 ( 0.000 4.229 0.000) 4.229 1.717 ( 0.000 4.966 0.000) 4.966 1.833 ( 0.000 7.523 0.000) 7.523 1.880 ( 0.000 1.716 0.000) 1.716 2.146 ( 0.000 -0.169 -0.000) 0.169 2.161 ( -0.000 -0.815 0.000) 0.815 2.191 ( 0.000 0.826 0.000) 0.826 2.218 ( -0.000 -1.682 -0.000) 1.682 2.322 ( 0.000 -1.206 0.000) 1.206 2.369 ( -0.000 1.222 0.000) 1.222 2.491 ( 0.000 3.125 0.000) 3.125 2.522 ( 0.000 -5.940 -0.000) 5.940 2.561 ( 0.000 -0.343 0.000) 0.343 2.629 ( 0.000 1.204 -0.000) 1.204 2.680 ( -0.000 -1.050 -0.000) 1.050 2.715 ( 0.000 -4.354 0.000) 4.354 2.757 ( 0.000 -1.363 0.000) 1.363 2.869 ( 0.000 0.152 0.000) 0.152 2.889 ( -0.000 1.277 -0.000) 1.277 2.920 ( 0.000 0.479 0.000) 0.479 2.950 ( 0.000 -2.472 0.000) 2.472 3.012 ( 0.000 0.106 0.000) 0.106 3.114 ( 0.000 -1.948 -0.000) 1.948 3.173 ( 0.000 3.275 0.000) 3.275 3.197 ( 0.000 -0.686 0.000) 0.686 3.236 ( 0.000 6.048 0.000) 6.048 3.310 ( 0.000 4.020 0.000) 4.020 3.342 ( 0.000 -0.631 0.000) 0.631 3.387 ( -0.000 4.536 -0.000) 4.536 3.407 ( 0.000 3.552 -0.000) 3.552 3.475 ( 0.000 3.469 0.000) 3.469 3.544 ( 0.000 2.300 0.000) 2.300 3.639 ( 0.000 -3.838 0.000) 3.838 3.668 ( -0.000 3.657 0.000) 3.657 3.802 ( 0.000 1.378 0.000) 1.378 3.847 ( 0.000 2.975 -0.000) 2.975 3.865 ( -0.000 1.456 0.000) 1.456 3.889 ( 0.000 0.610 0.000) 0.610 3.995 ( 0.000 1.221 0.000) 1.221 4.028 ( 0.000 -1.251 0.000) 1.251 4.154 ( 0.000 0.582 0.000) 0.582 4.177 ( -0.000 0.303 0.000) 0.303 4.258 ( 0.000 -5.873 -0.000) 5.873 4.267 ( -0.000 -2.686 0.000) 2.686 4.389 ( 0.000 -2.956 0.000) 2.956 4.408 ( -0.000 1.148 -0.000) 1.148 4.757 ( 0.000 -0.410 0.000) 0.410 4.770 ( 0.000 0.084 0.000) 0.084 4.850 ( 0.000 2.971 0.000) 2.971 4.900 ( 0.000 0.856 0.000) 0.856 5.139 ( 0.000 -2.124 0.000) 2.124 5.189 ( 0.000 -5.482 0.000) 5.482 5.248 ( 0.000 -5.297 0.000) 5.297 5.360 ( 0.000 -7.449 0.000) 7.449 5.445 ( 0.000 -0.519 0.000) 0.519 5.480 ( 0.000 -0.533 0.000) 0.533 5.523 ( 0.000 -0.396 0.000) 0.396 5.543 ( -0.000 -0.216 0.000) 0.216 5.588 ( 0.000 1.308 0.000) 1.308 5.621 ( 0.000 3.541 0.000) 3.541 5.730 ( 0.000 -1.397 0.000) 1.397 5.762 ( 0.000 -1.873 0.000) 1.873 5.824 ( 0.000 -5.360 0.000) 5.360 5.886 ( 0.000 -1.866 0.000) 1.866 5.891 ( -0.000 -2.479 -0.000) 2.479 5.978 ( 0.000 -1.588 0.000) 1.588 6.041 ( 0.000 -3.404 0.000) 3.404 6.091 ( 0.000 -3.293 0.000) 3.293 6.135 ( 0.000 -2.121 0.000) 2.121 6.145 ( 0.000 -7.587 0.000) 7.587 6.269 ( 0.000 -1.897 0.000) 1.897 6.353 ( -0.000 -5.700 0.000) 5.700 6.359 ( 0.000 -1.387 0.000) 1.387 6.493 ( 0.000 -3.680 0.000) 3.680 6.569 ( 0.000 -0.261 0.000) 0.261 6.628 ( 0.000 -1.979 0.000) 1.979 6.650 ( 0.000 2.750 0.000) 2.750 6.758 ( 0.000 -0.048 0.000) 0.048 6.831 ( 0.000 2.794 0.000) 2.794 6.859 ( -0.000 3.164 0.000) 3.164 6.969 ( 0.000 1.429 -0.000) 1.429 6.989 ( 0.000 -2.028 0.000) 2.028 7.051 ( 0.000 -1.788 0.000) 1.788 7.089 ( 0.000 3.378 0.000) 3.378 7.189 ( 0.000 4.082 0.000) 4.082 7.307 ( 0.000 3.698 -0.000) 3.698 7.412 ( 0.000 4.195 0.000) 4.195 7.441 ( 0.000 4.687 0.000) 4.687 7.511 ( 0.000 5.440 0.000) 5.440 7.594 ( 0.000 6.606 0.000) 6.606 7.629 ( 0.000 3.678 0.000) 3.678 7.702 ( 0.000 4.813 0.000) 4.813 7.791 ( 0.000 2.066 0.000) 2.066 7.869 ( 0.000 1.603 0.000) 1.603 7.928 ( 0.000 1.570 0.000) 1.570 7.950 ( 0.000 -1.060 -0.000) 1.060 8.018 ( 0.000 2.552 0.000) 2.552 8.027 ( -0.000 1.289 -0.000) 1.289 8.087 ( 0.000 -0.562 0.000) 0.562 8.092 ( 0.000 1.607 0.000) 1.607 8.170 ( 0.000 2.528 0.000) 2.528 8.290 ( 0.000 -1.955 0.000) 1.955 8.334 ( 0.000 -0.925 -0.000) 0.925 8.384 ( 0.000 -3.692 0.000) 3.692 8.428 ( 0.000 0.105 0.000) 0.105 8.450 ( -0.000 -4.140 0.000) 4.140 8.546 ( 0.000 -0.557 0.000) 0.557 8.633 ( 0.000 -1.312 -0.000) 1.312 8.684 ( 0.000 -0.599 0.000) 0.599 8.692 ( -0.000 0.347 -0.000) 0.347 8.747 ( 0.000 -3.996 0.000) 3.996 8.825 ( 0.000 -4.002 0.000) 4.002 9.005 ( 0.000 -0.827 0.000) 0.827 9.019 ( 0.000 -2.010 0.000) 2.010 9.096 ( 0.000 1.433 0.000) 1.433 9.154 ( 0.000 0.002 0.000) 0.002 9.185 ( 0.000 -0.490 0.000) 0.490 9.217 ( -0.000 -1.276 0.000) 1.276 ======================= Grid point 20 (10/26) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 15.716 16.945 0.000) 23.111 1.119 ( 11.007 20.874 0.000) 23.598 1.711 ( 6.279 2.249 0.000) 6.669 1.821 ( 3.417 9.356 0.000) 9.960 1.906 ( 6.770 1.356 0.000) 6.904 2.006 ( 6.019 7.573 0.000) 9.673 2.043 ( 3.341 -5.096 -0.000) 6.094 2.110 ( -1.214 -1.871 -0.000) 2.230 2.196 ( 1.145 -6.549 -0.000) 6.648 2.222 ( -2.849 0.421 -0.000) 2.880 2.234 ( 0.328 2.985 0.000) 3.003 2.329 ( -0.551 2.981 0.000) 3.032 2.421 ( -1.323 -6.291 -0.000) 6.428 2.543 ( -3.901 -1.410 -0.000) 4.148 2.556 ( 0.568 3.668 0.000) 3.711 2.593 ( 0.851 5.116 0.000) 5.186 2.617 ( 0.179 -1.699 -0.000) 1.709 2.633 ( -1.680 0.555 0.000) 1.770 2.741 ( -1.748 2.406 0.000) 2.974 2.770 ( -5.312 1.049 -0.000) 5.414 2.867 ( 2.088 0.711 0.000) 2.206 2.910 ( -1.389 1.559 0.000) 2.088 3.002 ( -3.386 3.533 0.000) 4.893 3.082 ( 2.772 3.565 0.000) 4.516 3.144 ( 1.792 -2.047 -0.000) 2.720 3.164 ( 0.241 1.275 0.000) 1.298 3.192 ( 2.262 0.101 0.000) 2.264 3.268 ( 1.489 -0.112 0.000) 1.493 3.312 ( 1.947 3.693 0.000) 4.175 3.343 ( 4.698 -2.065 -0.000) 5.132 3.414 ( 3.272 -5.699 -0.000) 6.572 3.493 ( -0.763 0.454 0.000) 0.888 3.530 ( 0.726 -4.011 -0.000) 4.076 3.587 ( 2.157 2.029 0.000) 2.961 3.667 ( 0.243 -1.222 -0.000) 1.246 3.699 ( 2.853 6.985 0.000) 7.546 3.762 ( 2.728 -2.385 -0.000) 3.624 3.817 ( 0.700 4.389 0.000) 4.445 3.850 ( -1.224 -3.919 -0.000) 4.106 3.900 ( -0.438 -2.817 -0.000) 2.851 3.993 ( 3.096 -4.739 -0.000) 5.661 4.026 ( 1.681 -2.265 -0.000) 2.820 4.096 ( -1.729 4.235 0.000) 4.574 4.203 ( -0.814 -0.010 -0.000) 0.814 4.244 ( -3.555 -0.022 -0.000) 3.555 4.274 ( -2.678 2.877 0.000) 3.931 4.295 ( -1.694 -0.796 -0.000) 1.872 4.488 ( -0.219 -2.549 -0.000) 2.559 4.761 ( 0.759 -0.458 -0.000) 0.886 4.780 ( -0.722 -0.788 -0.000) 1.069 4.875 ( 0.801 0.217 0.000) 0.830 4.897 ( 1.443 -1.837 -0.000) 2.336 5.134 ( -1.739 -0.435 -0.000) 1.793 5.213 ( -6.567 -1.063 -0.000) 6.653 5.300 ( -4.191 -3.659 -0.000) 5.563 5.344 ( -4.327 -0.633 -0.000) 4.373 5.463 ( -0.400 -0.857 -0.000) 0.946 5.489 ( 0.307 -0.488 -0.000) 0.577 5.513 ( -0.455 0.210 0.000) 0.502 5.595 ( 1.455 -2.384 -0.000) 2.793 5.622 ( -1.425 -6.200 -0.000) 6.362 5.672 ( -0.453 -0.906 -0.000) 1.013 5.706 ( -0.199 -3.447 -0.000) 3.453 5.767 ( -3.085 0.015 -0.000) 3.085 5.821 ( -0.180 0.263 0.000) 0.319 5.842 ( -4.378 0.268 -0.000) 4.386 5.912 ( -4.869 3.157 0.000) 5.803 6.035 ( -1.630 -7.081 -0.000) 7.266 6.072 ( -0.400 1.152 0.000) 1.219 6.147 ( -3.836 -6.731 -0.000) 7.747 6.159 ( -7.084 -2.568 -0.000) 7.535 6.217 ( -3.729 -4.574 -0.000) 5.901 6.285 ( 0.751 -1.091 -0.000) 1.324 6.340 ( -3.903 -1.344 -0.000) 4.128 6.396 ( -4.644 -2.485 -0.000) 5.267 6.454 ( -1.761 1.564 0.000) 2.355 6.599 ( -1.979 -2.899 -0.000) 3.510 6.628 ( -1.839 -0.588 -0.000) 1.931 6.700 ( 2.121 1.396 0.000) 2.540 6.751 ( -0.145 -2.345 -0.000) 2.350 6.784 ( 1.893 3.148 0.000) 3.674 6.850 ( 1.176 0.061 0.000) 1.178 6.967 ( 2.025 -0.925 -0.000) 2.226 6.992 ( 1.949 0.682 0.000) 2.065 7.014 ( 0.221 3.041 0.000) 3.049 7.092 ( -1.123 1.414 0.000) 1.806 7.203 ( 4.822 -2.327 -0.000) 5.354 7.307 ( 2.623 5.136 0.000) 5.767 7.327 ( 4.023 6.531 0.000) 7.671 7.394 ( 4.931 0.647 0.000) 4.974 7.468 ( 2.899 3.570 0.000) 4.599 7.547 ( 6.580 4.081 0.000) 7.743 7.652 ( 2.983 1.627 0.000) 3.398 7.673 ( 4.112 3.276 0.000) 5.258 7.735 ( 0.528 9.370 0.000) 9.385 7.797 ( 6.188 1.017 0.000) 6.271 7.872 ( 4.050 2.300 0.000) 4.658 7.912 ( 2.549 3.724 0.000) 4.513 7.940 ( 0.257 2.703 0.000) 2.715 8.050 ( 1.607 -0.448 0.000) 1.668 8.078 ( -1.218 -1.264 -0.000) 1.755 8.144 ( 1.805 -3.384 -0.000) 3.835 8.269 ( 0.489 -1.853 -0.000) 1.916 8.294 ( -3.372 2.311 0.000) 4.088 8.350 ( 0.237 -3.026 -0.000) 3.036 8.384 ( -0.544 -0.991 -0.000) 1.130 8.464 ( -5.305 -2.512 -0.000) 5.870 8.473 ( -0.905 -6.173 -0.000) 6.239 8.559 ( -2.682 0.095 -0.000) 2.684 8.605 ( 0.473 0.644 0.000) 0.799 8.677 ( -0.506 -2.951 -0.000) 2.994 8.743 ( -1.271 0.160 -0.000) 1.281 8.778 ( -1.415 -3.584 -0.000) 3.853 8.844 ( -4.493 -0.690 -0.000) 4.545 8.964 ( 0.231 2.680 0.000) 2.690 9.018 ( 1.457 2.915 0.000) 3.259 9.060 ( -1.192 0.122 -0.000) 1.198 9.131 ( -1.188 1.070 0.000) 1.599 9.227 ( -2.035 -3.420 -0.000) 3.980 9.274 ( -0.539 -3.044 -0.000) 3.091 ======================= Grid point 21 (11/26) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( -13.973 13.973 -5.438) 20.496 1.472 ( -13.524 13.524 -6.371) 20.159 1.765 ( -5.073 5.073 4.763) 8.612 1.869 ( -4.130 4.130 3.255) 6.687 1.935 ( -0.646 0.646 2.865) 3.007 1.985 ( 1.472 -1.472 5.325) 5.718 2.081 ( -2.385 2.385 7.513) 8.236 2.101 ( 1.498 -1.498 0.047) 2.120 2.168 ( 1.418 -1.418 -1.770) 2.675 2.260 ( 1.204 -1.204 -3.781) 4.147 2.293 ( 2.956 -2.956 -4.388) 6.060 2.401 ( -1.096 1.096 -1.672) 2.280 2.406 ( 5.788 -5.788 0.288) 8.191 2.508 ( -5.230 5.230 -7.737) 10.704 2.540 ( 2.243 -2.243 1.482) 3.501 2.608 ( 2.805 -2.805 0.741) 4.035 2.633 ( -1.669 1.669 -2.205) 3.230 2.679 ( -3.318 3.318 -6.857) 8.309 2.744 ( -4.468 4.468 -2.118) 6.664 2.833 ( -4.624 4.624 -4.598) 7.994 2.856 ( 1.966 -1.966 1.776) 3.299 2.932 ( -0.796 0.796 2.089) 2.373 2.936 ( -0.443 0.443 -0.392) 0.739 3.049 ( -0.941 0.941 4.727) 4.911 3.128 ( 2.859 -2.859 4.609) 6.131 3.164 ( 0.183 -0.183 -1.594) 1.615 3.211 ( -0.339 0.339 0.092) 0.488 3.312 ( -2.468 2.468 -1.444) 3.777 3.361 ( -4.432 4.432 1.794) 6.520 3.362 ( 0.065 -0.065 5.754) 5.755 3.421 ( -1.891 1.891 3.227) 4.191 3.471 ( -0.374 0.374 0.796) 0.956 3.509 ( -2.148 2.148 1.241) 3.281 3.569 ( 0.289 -0.289 4.778) 4.796 3.676 ( -7.806 -1.048 0.777) 7.914 3.676 ( 0.647 8.206 1.165) 8.314 3.821 ( 0.350 -0.350 -0.437) 0.660 3.830 ( -2.180 2.180 4.002) 5.052 3.918 ( -0.785 0.785 -1.212) 1.644 3.928 ( -1.735 1.735 -1.279) 2.767 3.968 ( 1.597 -1.597 -2.534) 3.394 4.064 ( 2.188 -2.188 -0.306) 3.110 4.145 ( 0.333 -0.333 -2.914) 2.952 4.196 ( 2.975 -2.975 1.841) 4.592 4.217 ( 2.705 -2.705 -6.467) 7.514 4.252 ( 0.417 -0.417 -2.066) 2.148 4.254 ( 0.715 -0.715 -1.064) 1.468 4.441 ( 2.055 -2.055 2.843) 4.066 4.764 ( 0.175 -0.175 -0.156) 0.293 4.775 ( -0.008 0.008 0.340) 0.340 4.897 ( -1.422 1.422 -0.274) 2.030 4.916 ( -0.551 0.551 0.484) 0.917 5.101 ( 1.621 -1.621 -0.396) 2.327 5.110 ( 2.896 -2.896 -0.046) 4.095 5.209 ( 5.033 -5.033 -0.145) 7.120 5.234 ( 4.927 -4.927 0.795) 7.012 5.431 ( 1.414 -1.414 -0.222) 2.011 5.470 ( 1.291 -1.291 2.382) 3.001 5.532 ( -0.896 0.896 -1.711) 2.129 5.565 ( 3.528 -3.528 -1.246) 5.143 5.636 ( 3.271 -3.271 0.124) 4.628 5.651 ( -1.161 1.161 -0.220) 1.656 5.698 ( -0.383 0.383 -2.044) 2.115 5.726 ( 2.195 -2.195 0.082) 3.105 5.792 ( 1.415 -1.415 -0.321) 2.026 5.792 ( 0.927 -0.927 0.002) 1.311 5.903 ( -0.821 0.821 -1.509) 1.904 5.979 ( 3.809 -3.809 1.057) 5.489 5.987 ( 4.498 -4.498 0.987) 6.438 6.029 ( 0.778 -0.778 1.628) 1.965 6.062 ( 4.051 -4.051 0.396) 5.743 6.108 ( 4.249 -4.249 1.976) 6.325 6.278 ( -0.498 0.498 1.169) 1.365 6.291 ( 0.394 -0.394 -0.089) 0.564 6.356 ( 2.152 -2.152 -1.673) 3.473 6.449 ( 0.675 -0.675 0.322) 1.007 6.571 ( 0.868 -0.868 0.923) 1.536 6.612 ( 0.893 -0.893 -1.947) 2.321 6.685 ( 0.397 -0.397 -0.158) 0.583 6.720 ( 1.436 -1.436 1.157) 2.338 6.874 ( -2.298 2.298 -0.130) 3.252 6.890 ( -2.286 2.286 1.628) 3.619 6.976 ( -0.381 0.381 -1.113) 1.236 6.979 ( -0.597 0.597 1.913) 2.091 7.038 ( -0.836 0.836 -1.541) 1.942 7.106 ( -1.433 1.433 -2.534) 3.245 7.278 ( 0.553 -0.553 1.093) 1.344 7.299 ( -1.097 1.097 1.225) 1.976 7.453 ( -2.792 2.792 -0.957) 4.063 7.516 ( -3.284 3.284 -0.368) 4.659 7.530 ( -7.141 7.141 -4.009) 10.866 7.686 ( -3.313 3.313 0.804) 4.754 7.689 ( -5.162 5.162 3.532) 8.109 7.778 ( -6.398 6.398 -0.380) 9.056 7.800 ( -5.019 5.019 -1.534) 7.262 7.897 ( -1.196 1.196 6.241) 6.466 7.903 ( -2.404 2.404 0.187) 3.405 7.976 ( -0.625 0.625 1.124) 1.430 7.981 ( -1.510 1.510 -2.715) 3.454 8.013 ( -0.292 0.292 -1.634) 1.686 8.097 ( -0.875 0.875 -1.177) 1.708 8.195 ( 0.202 -0.202 0.025) 0.286 8.212 ( 1.746 -1.746 -1.409) 2.843 8.268 ( 2.407 -2.407 -0.528) 3.444 8.334 ( 2.522 -2.522 1.188) 3.759 8.368 ( 1.894 -1.894 -0.039) 2.679 8.388 ( 3.392 -3.392 -0.701) 4.848 8.426 ( 4.174 -4.174 1.033) 5.993 8.514 ( -0.047 0.047 -2.675) 2.676 8.614 ( -1.180 1.180 0.441) 1.726 8.634 ( 1.893 -1.893 -0.286) 2.693 8.691 ( 2.375 -2.375 2.010) 3.914 8.759 ( 2.785 -2.785 -0.237) 3.945 8.763 ( 2.234 -2.234 -0.167) 3.164 8.973 ( -0.833 0.833 -0.011) 1.179 9.005 ( 0.995 -0.995 1.245) 1.879 9.086 ( -2.380 2.380 -1.847) 3.838 9.141 ( -1.654 1.654 0.014) 2.340 9.193 ( 1.781 -1.781 -0.410) 2.552 9.228 ( 2.305 -2.305 1.458) 3.570 ======================= Grid point 22 (12/26) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 13.626 6.535 0.000) 15.112 1.699 ( 10.843 12.881 0.000) 16.837 1.752 ( 9.524 -6.062 -0.000) 11.289 1.836 ( 4.518 -3.319 -0.000) 5.606 1.921 ( 5.495 -6.096 -0.000) 8.207 1.972 ( 6.312 -9.638 -0.000) 11.521 2.097 ( -2.077 -3.437 -0.000) 4.016 2.148 ( -5.040 -3.471 -0.000) 6.119 2.162 ( -2.650 0.160 -0.000) 2.655 2.188 ( -0.799 5.703 0.000) 5.759 2.304 ( -9.045 -2.012 -0.000) 9.266 2.358 ( -6.192 1.463 -0.000) 6.363 2.382 ( -0.591 3.789 0.000) 3.835 2.480 ( -5.915 0.075 -0.000) 5.916 2.524 ( 2.972 3.177 0.000) 4.350 2.617 ( -1.165 -1.002 -0.000) 1.536 2.668 ( 7.508 4.786 0.000) 8.904 2.714 ( -2.066 7.481 0.000) 7.761 2.804 ( 2.131 4.430 0.000) 4.916 2.868 ( -0.666 -2.439 -0.000) 2.528 2.907 ( 7.008 2.980 0.000) 7.615 2.933 ( -1.234 -1.675 -0.000) 2.081 2.942 ( -1.472 -1.697 -0.000) 2.246 3.083 ( -0.533 -5.418 -0.000) 5.444 3.117 ( -0.104 5.026 0.000) 5.027 3.153 ( 0.515 0.025 0.000) 0.515 3.200 ( 1.988 -2.668 -0.000) 3.328 3.297 ( -1.822 -5.178 -0.000) 5.490 3.354 ( 0.201 1.598 0.000) 1.611 3.387 ( 2.463 -1.491 -0.000) 2.880 3.452 ( 9.606 -4.848 -0.000) 10.760 3.484 ( 1.745 -0.059 0.000) 1.746 3.524 ( 1.126 4.176 0.000) 4.325 3.576 ( 2.651 -1.933 -0.000) 3.281 3.652 ( 3.885 -12.461 -0.000) 13.053 3.771 ( 5.123 0.941 0.000) 5.208 3.828 ( 2.343 -3.160 -0.000) 3.934 3.890 ( -0.116 1.222 0.000) 1.227 3.896 ( 0.660 1.354 0.000) 1.507 3.926 ( 0.973 2.906 0.000) 3.064 3.993 ( 2.294 -0.128 0.000) 2.297 4.041 ( -3.929 -0.994 -0.000) 4.052 4.098 ( -1.739 3.576 0.000) 3.977 4.163 ( -1.871 2.376 0.000) 3.024 4.185 ( -1.272 1.622 0.000) 2.061 4.233 ( -2.542 0.621 -0.000) 2.617 4.282 ( -3.077 4.528 0.000) 5.475 4.411 ( -2.653 -3.921 -0.000) 4.734 4.761 ( 0.650 0.170 0.000) 0.672 4.774 ( 0.220 -0.263 -0.000) 0.343 4.912 ( 3.031 -0.853 0.000) 3.149 4.923 ( 1.709 0.567 0.000) 1.800 5.085 ( -3.064 0.520 -0.000) 3.107 5.087 ( -3.626 0.731 -0.000) 3.699 5.140 ( -5.755 -0.585 -0.000) 5.784 5.183 ( -8.457 -0.739 -0.000) 8.489 5.411 ( -1.375 0.449 0.000) 1.446 5.449 ( -2.407 -2.105 -0.000) 3.198 5.523 ( 0.336 1.464 0.000) 1.502 5.560 ( -0.789 1.943 0.000) 2.097 5.606 ( -2.165 -0.447 -0.000) 2.210 5.650 ( -1.373 -1.598 -0.000) 2.107 5.666 ( 2.952 1.473 0.000) 3.299 5.726 ( 0.033 1.577 0.000) 1.577 5.773 ( -2.457 -0.082 -0.000) 2.458 5.837 ( -1.778 4.434 0.000) 4.777 5.853 ( -2.916 -4.916 -0.000) 5.716 5.943 ( -3.959 0.775 -0.000) 4.034 5.968 ( -3.155 -0.053 -0.000) 3.155 6.003 ( -1.959 0.046 -0.000) 1.959 6.041 ( -4.242 -1.909 -0.000) 4.651 6.054 ( -3.220 -1.955 -0.000) 3.767 6.281 ( 0.042 -0.017 -0.000) 0.045 6.295 ( -0.483 -1.125 -0.000) 1.224 6.358 ( 3.232 2.154 0.000) 3.884 6.460 ( -1.230 -1.661 -0.000) 2.066 6.544 ( -0.286 0.460 0.000) 0.541 6.595 ( -2.409 0.262 -0.000) 2.423 6.642 ( -2.597 0.502 -0.000) 2.646 6.704 ( -2.862 -0.668 -0.000) 2.939 6.891 ( 2.760 -0.400 0.000) 2.789 6.916 ( 1.346 0.253 0.000) 1.369 6.975 ( 4.577 -1.306 0.000) 4.760 7.022 ( 0.000 -0.290 -0.000) 0.290 7.071 ( 1.812 1.757 0.000) 2.524 7.125 ( -0.571 3.022 0.000) 3.075 7.218 ( 3.176 -2.368 -0.000) 3.962 7.329 ( -4.304 -1.069 -0.000) 4.435 7.510 ( 3.399 2.595 0.000) 4.276 7.529 ( 3.803 0.010 0.000) 3.803 7.649 ( 5.490 6.245 0.000) 8.316 7.697 ( 8.406 -3.759 -0.000) 9.208 7.765 ( 5.354 -2.085 -0.000) 5.745 7.815 ( 7.024 -0.381 0.000) 7.034 7.840 ( -0.346 -5.405 -0.000) 5.416 7.867 ( 4.110 1.033 0.000) 4.237 7.925 ( -0.007 1.710 0.000) 1.710 7.999 ( 1.369 -1.468 -0.000) 2.007 8.024 ( 0.260 -3.101 -0.000) 3.112 8.072 ( 1.211 1.248 0.000) 1.739 8.121 ( 2.745 0.189 0.000) 2.751 8.129 ( 1.515 7.863 0.000) 8.008 8.206 ( -1.243 -1.954 -0.000) 2.316 8.224 ( -2.399 0.211 -0.000) 2.408 8.299 ( -0.800 -1.890 -0.000) 2.052 8.324 ( -3.106 0.178 -0.000) 3.111 8.362 ( -4.223 -0.375 -0.000) 4.240 8.378 ( -4.908 -0.004 -0.000) 4.908 8.546 ( -0.695 4.241 0.000) 4.297 8.599 ( -0.188 -0.968 -0.000) 0.987 8.648 ( -1.691 -2.438 -0.000) 2.967 8.667 ( -3.877 0.332 -0.000) 3.891 8.700 ( -0.222 -0.623 -0.000) 0.661 8.746 ( -3.421 0.360 -0.000) 3.440 8.983 ( -0.066 0.025 0.000) 0.071 8.997 ( -1.100 -0.817 -0.000) 1.370 9.125 ( 1.300 2.604 0.000) 2.911 9.160 ( 0.184 -1.070 -0.000) 1.086 9.164 ( -0.280 0.826 0.000) 0.872 9.201 ( -1.089 -1.773 -0.000) 2.081 ======================= Grid point 28 (13/26) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 13.643 -13.643 14.402) 24.077 0.907 ( 14.137 -14.137 14.812) 24.882 1.529 ( 18.158 -18.158 24.715) 35.641 1.574 ( 3.735 -3.735 -16.126) 16.969 1.657 ( 8.718 -8.718 -14.110) 18.737 1.958 ( -2.403 2.403 1.794) 3.842 2.069 ( -0.590 0.590 -3.020) 3.133 2.199 ( -3.856 3.856 1.456) 5.644 2.221 ( -3.437 3.437 -1.051) 4.974 2.281 ( -3.847 3.847 3.849) 6.665 2.367 ( 1.813 -1.813 3.523) 4.358 2.407 ( 5.952 -5.952 2.568) 8.801 2.460 ( -3.851 3.851 2.243) 5.889 2.506 ( -1.440 1.440 2.493) 3.219 2.547 ( -0.422 0.422 -3.219) 3.274 2.606 ( -2.122 2.122 0.415) 3.029 2.645 ( -1.502 1.502 1.209) 2.445 2.674 ( 0.575 -0.575 -1.605) 1.799 2.708 ( -1.417 1.417 -2.018) 2.844 2.780 ( 0.981 -0.981 1.998) 2.433 2.834 ( 2.114 -2.114 -3.568) 4.655 2.889 ( 4.943 -4.943 -1.116) 7.079 2.900 ( 2.130 -2.130 1.519) 3.373 2.991 ( 0.313 -0.313 0.372) 0.578 3.038 ( 3.086 -3.086 -13.705) 14.383 3.096 ( 6.322 -6.322 -2.276) 9.226 3.184 ( -0.368 0.368 1.260) 1.363 3.214 ( 1.306 -1.306 -3.626) 4.069 3.239 ( 1.465 -1.465 -2.424) 3.189 3.261 ( 0.578 -0.578 -6.028) 6.083 3.368 ( 0.596 -0.596 1.487) 1.709 3.434 ( 1.934 -1.934 -0.358) 2.758 3.529 ( 2.909 -2.909 0.090) 4.116 3.553 ( 0.623 -0.623 -4.560) 4.645 3.617 ( -3.284 3.284 -2.665) 5.355 3.647 ( -2.111 2.111 3.441) 4.555 3.819 ( -0.610 0.610 -2.608) 2.747 3.854 ( 0.229 -0.229 5.211) 5.221 3.891 ( -0.882 0.882 -2.023) 2.377 3.958 ( -2.324 2.324 -3.041) 4.478 4.020 ( -0.909 0.909 1.657) 2.097 4.107 ( -0.639 0.639 1.663) 1.893 4.110 ( 1.459 -1.459 4.562) 5.007 4.204 ( 1.581 -1.581 -2.344) 3.240 4.250 ( 0.063 -0.063 6.150) 6.150 4.320 ( -1.312 1.312 3.898) 4.317 4.334 ( -1.994 1.994 1.287) 3.099 4.503 ( -1.533 1.533 -2.832) 3.567 4.764 ( 0.617 -0.617 -0.250) 0.908 4.773 ( 0.248 -0.248 -0.808) 0.881 4.888 ( -1.040 1.040 0.426) 1.531 4.918 ( -0.379 0.379 -0.732) 0.908 5.152 ( -0.798 0.798 0.695) 1.325 5.220 ( -2.154 2.154 -1.766) 3.521 5.374 ( -2.515 2.515 -0.100) 3.559 5.374 ( -2.486 2.486 -0.078) 3.517 5.461 ( 0.155 -0.155 -0.072) 0.230 5.485 ( 0.614 -0.614 -2.039) 2.216 5.525 ( -0.697 0.697 1.069) 1.453 5.582 ( 1.281 -1.281 -2.224) 2.869 5.720 ( -1.942 1.942 2.333) 3.604 5.746 ( -0.738 0.738 0.359) 1.103 5.797 ( -3.739 3.739 0.887) 5.362 5.815 ( -0.061 0.061 -0.405) 0.414 5.834 ( -3.044 3.044 -0.394) 4.323 5.848 ( -1.292 1.292 0.533) 1.904 5.875 ( -2.037 2.037 3.658) 4.656 6.006 ( 0.904 -0.904 -2.858) 3.131 6.177 ( -4.877 4.877 0.057) 6.898 6.204 ( -6.026 6.026 -1.191) 8.605 6.283 ( -3.248 3.248 -0.766) 4.657 6.287 ( -3.512 3.512 -0.535) 4.996 6.330 ( -4.961 4.961 -0.010) 7.016 6.368 ( -3.495 3.495 -1.498) 5.165 6.488 ( -4.121 4.121 2.159) 6.215 6.506 ( -3.396 3.396 2.405) 5.372 6.596 ( 3.953 -3.953 1.592) 5.812 6.658 ( -1.111 1.111 1.242) 2.003 6.668 ( -2.819 2.819 -0.874) 4.082 6.764 ( -0.490 0.490 -0.811) 1.066 6.799 ( 0.441 -0.441 -2.473) 2.551 6.840 ( 0.302 -0.302 0.654) 0.781 6.934 ( 1.681 -1.681 -1.619) 2.876 6.937 ( 1.565 -1.565 -2.475) 3.320 7.001 ( 1.597 -1.597 0.958) 2.453 7.003 ( 3.522 -3.522 -1.437) 5.185 7.186 ( 3.883 -3.883 0.245) 5.497 7.204 ( 3.844 -3.844 1.790) 5.723 7.293 ( 3.241 -3.241 -1.539) 4.834 7.337 ( 5.754 -5.754 -3.591) 8.895 7.399 ( 1.921 -1.921 4.814) 5.527 7.446 ( 5.248 -5.248 1.292) 7.533 7.534 ( 4.874 -4.874 -0.372) 6.903 7.537 ( 3.836 -3.836 -0.202) 5.429 7.694 ( -0.425 0.425 -0.560) 0.822 7.792 ( 1.979 -1.979 2.617) 3.831 7.803 ( 2.966 -2.966 -2.078) 4.680 7.888 ( 2.778 -2.778 1.675) 4.271 7.889 ( 2.174 -2.174 -0.071) 3.075 7.997 ( 0.782 -0.782 -4.144) 4.289 8.125 ( -0.511 0.511 2.333) 2.443 8.197 ( 1.248 -1.248 -1.140) 2.102 8.209 ( 2.064 -2.064 4.105) 5.037 8.359 ( -2.649 2.649 3.348) 5.024 8.361 ( 0.370 -0.370 -0.373) 0.643 8.446 ( -2.610 2.610 -3.627) 5.175 8.540 ( -3.893 3.893 3.229) 6.382 8.554 ( -2.331 2.331 -0.269) 3.307 8.601 ( -3.216 3.216 -0.049) 4.549 8.618 ( -1.791 1.791 0.246) 2.545 8.743 ( -0.156 0.156 0.014) 0.222 8.760 ( -3.317 3.317 -0.845) 4.766 8.822 ( 0.180 -0.180 1.514) 1.536 8.853 ( -1.822 1.822 0.154) 2.581 8.920 ( 1.035 -1.035 0.095) 1.467 8.993 ( 2.112 -2.112 1.709) 3.441 9.015 ( 1.480 -1.480 -2.656) 3.381 9.068 ( 1.897 -1.897 -4.265) 5.038 9.302 ( -3.156 3.156 0.928) 4.558 9.338 ( -3.461 3.461 0.280) 4.903 ======================= Grid point 29 (14/26) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -20.421 0.000 -0.000) 20.421 1.004 ( -23.922 0.000 -0.000) 23.922 1.644 ( -13.406 0.000 -0.000) 13.406 1.783 ( -13.255 0.000 -0.000) 13.255 1.815 ( 5.245 -0.000 0.000) 5.245 1.969 ( -1.360 0.000 -0.000) 1.360 1.995 ( 2.043 -0.000 0.000) 2.043 2.128 ( 3.808 -0.000 0.000) 3.808 2.171 ( 8.775 -0.000 0.000) 8.775 2.241 ( -1.612 0.000 -0.000) 1.612 2.259 ( -0.295 0.000 -0.000) 0.295 2.330 ( 0.095 -0.000 0.000) 0.095 2.434 ( 5.998 -0.000 0.000) 5.998 2.544 ( -11.463 0.000 -0.000) 11.463 2.575 ( 1.301 -0.000 0.000) 1.301 2.595 ( -1.280 0.000 -0.000) 1.280 2.597 ( 0.177 -0.000 0.000) 0.177 2.639 ( -0.229 0.000 -0.000) 0.229 2.802 ( -4.222 0.000 -0.000) 4.222 2.819 ( -0.963 0.000 -0.000) 0.963 2.848 ( -0.154 0.000 -0.000) 0.154 2.966 ( -0.216 0.000 -0.000) 0.216 3.038 ( -6.584 0.000 -0.000) 6.584 3.068 ( -1.742 0.000 -0.000) 1.742 3.116 ( 0.680 -0.000 0.000) 0.680 3.129 ( -6.267 0.000 -0.000) 6.267 3.161 ( -0.857 0.000 -0.000) 0.857 3.204 ( 0.779 -0.000 0.000) 0.779 3.292 ( 5.557 -0.000 0.000) 5.557 3.330 ( 2.990 -0.000 0.000) 2.990 3.405 ( 0.223 -0.000 0.000) 0.223 3.427 ( 0.978 -0.000 0.000) 0.978 3.564 ( 6.445 -0.000 0.000) 6.445 3.578 ( -4.412 0.000 -0.000) 4.412 3.653 ( 4.792 -0.000 0.000) 4.792 3.658 ( -3.667 0.000 -0.000) 3.667 3.732 ( -1.291 0.000 -0.000) 1.291 3.820 ( -3.994 0.000 -0.000) 3.994 3.880 ( 7.265 -0.000 0.000) 7.265 3.913 ( 0.669 -0.000 0.000) 0.669 3.970 ( 3.140 -0.000 0.000) 3.140 3.974 ( 2.012 -0.000 0.000) 2.012 4.116 ( -2.898 0.000 -0.000) 2.898 4.204 ( 1.211 -0.000 0.000) 1.211 4.295 ( -2.861 0.000 -0.000) 2.861 4.301 ( 0.238 -0.000 0.000) 0.238 4.306 ( -2.399 0.000 -0.000) 2.399 4.488 ( 3.276 -0.000 0.000) 3.276 4.750 ( -0.054 0.000 -0.000) 0.054 4.795 ( 0.502 -0.000 0.000) 0.502 4.857 ( 2.753 -0.000 0.000) 2.753 4.884 ( 0.649 -0.000 0.000) 0.649 5.153 ( 0.179 -0.000 0.000) 0.179 5.312 ( 1.354 -0.000 0.000) 1.354 5.336 ( 3.045 -0.000 0.000) 3.045 5.410 ( -2.470 0.000 -0.000) 2.470 5.417 ( 1.207 -0.000 0.000) 1.207 5.503 ( 1.446 -0.000 0.000) 1.446 5.521 ( -1.214 0.000 -0.000) 1.214 5.592 ( 1.209 -0.000 0.000) 1.209 5.624 ( 7.202 -0.000 0.000) 7.202 5.664 ( 6.116 -0.000 0.000) 6.116 5.714 ( 1.111 -0.000 0.000) 1.111 5.780 ( -0.926 0.000 -0.000) 0.926 5.813 ( -0.911 0.000 -0.000) 0.911 5.915 ( -1.309 0.000 -0.000) 1.309 6.018 ( -0.951 0.000 -0.000) 0.951 6.045 ( 4.686 -0.000 0.000) 4.686 6.056 ( 0.147 -0.000 0.000) 0.147 6.177 ( 8.237 -0.000 0.000) 8.237 6.217 ( 4.520 -0.000 0.000) 4.520 6.271 ( -0.348 0.000 -0.000) 0.348 6.317 ( 2.197 -0.000 0.000) 2.197 6.341 ( 2.386 -0.000 0.000) 2.386 6.465 ( -0.186 0.000 -0.000) 0.186 6.527 ( 2.072 -0.000 0.000) 2.072 6.610 ( -0.636 0.000 -0.000) 0.636 6.664 ( -0.584 0.000 -0.000) 0.584 6.697 ( 1.900 -0.000 0.000) 1.900 6.698 ( 2.747 -0.000 0.000) 2.747 6.762 ( -1.404 0.000 -0.000) 1.404 6.818 ( 0.614 -0.000 0.000) 0.614 6.956 ( 0.190 -0.000 0.000) 0.190 6.971 ( -0.972 0.000 -0.000) 0.972 7.011 ( -4.596 0.000 -0.000) 4.596 7.123 ( 0.347 -0.000 0.000) 0.347 7.129 ( -0.394 0.000 -0.000) 0.394 7.226 ( -4.318 0.000 -0.000) 4.318 7.320 ( -6.941 0.000 -0.000) 6.941 7.345 ( 0.929 -0.000 0.000) 0.929 7.417 ( -1.762 0.000 -0.000) 1.762 7.511 ( -6.686 0.000 -0.000) 6.686 7.602 ( 4.535 -0.000 0.000) 4.535 7.618 ( -5.253 0.000 -0.000) 5.253 7.724 ( -0.481 0.000 -0.000) 0.481 7.743 ( -13.926 0.000 -0.000) 13.926 7.843 ( -4.790 0.000 -0.000) 4.790 7.854 ( -2.231 0.000 -0.000) 2.231 7.950 ( -1.862 0.000 -0.000) 1.862 8.020 ( 1.972 -0.000 0.000) 1.972 8.104 ( 1.496 -0.000 0.000) 1.496 8.121 ( 0.296 -0.000 0.000) 0.296 8.262 ( 1.661 -0.000 0.000) 1.661 8.322 ( -3.337 0.000 -0.000) 3.337 8.349 ( 5.966 -0.000 0.000) 5.966 8.390 ( -0.237 0.000 -0.000) 0.237 8.485 ( 6.793 -0.000 0.000) 6.793 8.532 ( 4.243 -0.000 0.000) 4.243 8.575 ( -2.599 0.000 -0.000) 2.599 8.607 ( 1.917 -0.000 0.000) 1.917 8.658 ( 1.661 -0.000 0.000) 1.661 8.760 ( -1.756 0.000 -0.000) 1.756 8.796 ( 4.082 -0.000 0.000) 4.082 8.896 ( 1.253 -0.000 0.000) 1.253 8.962 ( -4.255 0.000 -0.000) 4.255 9.004 ( -3.180 0.000 -0.000) 3.180 9.064 ( -2.444 0.000 -0.000) 2.444 9.163 ( 2.534 -0.000 0.000) 2.534 9.261 ( 3.679 -0.000 0.000) 3.679 9.264 ( 3.014 -0.000 0.000) 3.014 ======================= Grid point 30 (15/26) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 14.205 -0.000 19.887) 24.439 0.763 ( 17.457 -0.000 18.821) 25.671 1.323 ( 27.421 -0.000 35.562) 44.907 1.539 ( 3.639 0.000 -18.894) 19.241 1.570 ( 6.055 0.000 -19.195) 20.127 1.962 ( -7.492 0.000 0.583) 7.515 2.145 ( 2.027 -0.000 4.315) 4.767 2.186 ( 1.219 0.000 -1.958) 2.307 2.223 ( -8.450 0.000 -1.341) 8.555 2.313 ( -1.761 -0.000 3.820) 4.207 2.354 ( 1.437 -0.000 4.649) 4.866 2.384 ( -0.933 -0.000 1.569) 1.826 2.492 ( -1.629 -0.000 4.950) 5.212 2.523 ( -4.888 0.000 -2.341) 5.419 2.578 ( -0.015 0.000 -4.670) 4.670 2.614 ( -1.754 0.000 -0.441) 1.809 2.636 ( -2.843 0.000 0.055) 2.843 2.666 ( 1.005 0.000 -0.939) 1.376 2.726 ( 1.705 -0.000 3.258) 3.677 2.759 ( -0.352 0.000 -4.004) 4.020 2.821 ( 8.568 0.000 -4.836) 9.839 2.864 ( 3.529 -0.000 -0.176) 3.533 2.901 ( 7.218 0.000 -2.711) 7.710 2.951 ( 5.386 0.000 -6.814) 8.686 2.996 ( 6.413 -0.000 -1.902) 6.689 3.051 ( -2.782 0.000 -4.598) 5.374 3.171 ( 1.792 -0.000 2.271) 2.893 3.187 ( 0.202 0.000 -2.238) 2.248 3.221 ( -0.595 0.000 -1.096) 1.247 3.286 ( -1.910 0.000 -7.770) 8.001 3.348 ( 0.844 -0.000 5.730) 5.791 3.423 ( 2.593 -0.000 1.219) 2.865 3.473 ( 1.363 0.000 -3.319) 3.587 3.553 ( 3.507 0.000 -5.056) 6.154 3.659 ( -6.238 0.000 -2.460) 6.706 3.683 ( -1.592 -0.000 2.252) 2.758 3.816 ( -1.203 0.000 -0.811) 1.451 3.855 ( -3.265 0.000 0.768) 3.355 3.886 ( 0.587 -0.000 1.705) 1.804 4.001 ( -3.443 0.000 -1.077) 3.608 4.024 ( -2.217 0.000 -0.459) 2.264 4.063 ( 1.121 -0.000 3.472) 3.649 4.131 ( -0.192 -0.000 2.364) 2.372 4.194 ( 3.912 0.000 -2.763) 4.789 4.250 ( 0.355 -0.000 7.252) 7.260 4.329 ( -2.343 -0.000 1.781) 2.943 4.356 ( 0.257 -0.000 3.545) 3.554 4.519 ( -2.267 0.000 -2.943) 3.715 4.750 ( 0.635 0.000 -0.331) 0.716 4.773 ( 1.211 0.000 -1.267) 1.753 4.900 ( -2.561 0.000 -0.587) 2.627 4.916 ( -0.633 -0.000 0.357) 0.727 5.162 ( -0.135 -0.000 0.826) 0.837 5.267 ( 1.344 0.000 -3.521) 3.769 5.374 ( -3.625 0.000 -0.559) 3.668 5.435 ( -0.251 -0.000 1.671) 1.689 5.452 ( -0.159 -0.000 0.071) 0.174 5.464 ( 1.250 0.000 -1.254) 1.770 5.531 ( -1.052 0.000 -0.688) 1.257 5.565 ( 1.579 0.000 -1.768) 2.370 5.723 ( -1.720 0.000 -0.765) 1.883 5.770 ( -1.462 -0.000 1.841) 2.351 5.797 ( -1.971 0.000 0.474) 2.027 5.817 ( -4.369 0.000 0.395) 4.387 5.833 ( -3.300 -0.000 2.349) 4.051 5.887 ( 1.027 -0.000 0.262) 1.060 5.971 ( 0.887 0.000 -0.803) 1.197 5.984 ( 0.188 -0.000 0.201) 0.275 6.212 ( -9.243 0.000 0.021) 9.243 6.289 ( -2.167 0.000 -0.120) 2.170 6.303 ( -2.085 0.000 0.577) 2.163 6.350 ( -8.082 0.000 -2.077) 8.345 6.386 ( -3.075 0.000 0.358) 3.096 6.405 ( -3.941 0.000 -0.003) 3.941 6.509 ( -0.569 -0.000 2.673) 2.733 6.567 ( 0.732 -0.000 3.011) 3.099 6.594 ( -2.031 -0.000 1.678) 2.635 6.657 ( -1.428 0.000 -0.336) 1.467 6.724 ( -2.123 0.000 -0.578) 2.200 6.766 ( -2.997 0.000 -1.975) 3.590 6.782 ( -2.381 0.000 0.051) 2.382 6.828 ( -0.653 0.000 -1.392) 1.537 6.888 ( 2.392 0.000 -2.884) 3.747 6.942 ( 2.210 0.000 -0.971) 2.414 6.955 ( 2.542 -0.000 -0.083) 2.543 6.983 ( 4.432 0.000 -2.902) 5.297 7.106 ( 3.344 -0.000 0.651) 3.407 7.170 ( 5.267 -0.000 0.240) 5.273 7.252 ( 2.108 -0.000 -0.368) 2.139 7.284 ( 6.922 -0.000 -0.845) 6.974 7.356 ( 3.525 -0.000 -0.101) 3.526 7.399 ( 2.946 -0.000 3.625) 4.671 7.482 ( 4.788 -0.000 -1.205) 4.937 7.515 ( 7.168 -0.000 0.433) 7.181 7.700 ( -2.510 0.000 -1.401) 2.874 7.737 ( -2.481 -0.000 2.311) 3.390 7.806 ( 3.709 -0.000 2.480) 4.461 7.826 ( 2.762 -0.000 1.298) 3.052 7.890 ( 3.819 0.000 -1.632) 4.153 7.988 ( 0.705 0.000 -4.704) 4.757 8.115 ( 0.307 -0.000 2.710) 2.727 8.173 ( -0.189 -0.000 3.152) 3.157 8.194 ( 4.103 -0.000 0.603) 4.147 8.346 ( -2.265 0.000 -0.704) 2.372 8.403 ( -1.873 -0.000 1.654) 2.499 8.478 ( -2.221 0.000 -3.852) 4.446 8.550 ( -5.568 -0.000 3.243) 6.443 8.606 ( -2.143 0.000 -0.176) 2.150 8.651 ( -3.507 0.000 1.071) 3.667 8.672 ( -3.192 -0.000 2.186) 3.869 8.704 ( -2.747 0.000 0.304) 2.763 8.748 ( -2.388 0.000 -1.113) 2.634 8.830 ( 1.391 -0.000 1.589) 2.112 8.900 ( -0.625 0.000 -0.182) 0.651 8.917 ( 1.742 -0.000 0.364) 1.780 8.955 ( 2.004 -0.000 -0.075) 2.006 9.004 ( 2.830 -0.000 -0.599) 2.893 9.049 ( 6.265 0.000 -7.113) 9.478 9.335 ( -4.028 0.000 1.079) 4.170 9.383 ( -5.219 0.000 0.790) 5.278 ======================= Grid point 34 (16/26) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -0.000 11.182 -0.000) 11.182 1.685 ( 0.000 14.465 0.000) 14.465 1.729 ( 0.000 8.477 0.000) 8.477 1.837 ( 0.000 6.070 0.000) 6.070 1.930 ( 0.000 3.072 0.000) 3.072 1.968 ( 0.000 5.096 -0.000) 5.096 2.131 ( 0.000 -2.277 -0.000) 2.277 2.145 ( 0.000 -1.489 -0.000) 1.489 2.167 ( -0.000 -2.161 0.000) 2.161 2.174 ( -0.000 -2.329 0.000) 2.329 2.265 ( 0.000 -4.776 -0.000) 4.776 2.322 ( 0.000 -10.066 0.000) 10.066 2.417 ( 0.000 -0.122 0.000) 0.122 2.497 ( -0.000 -4.428 0.000) 4.428 2.557 ( 0.000 2.028 0.000) 2.028 2.591 ( 0.000 -1.446 -0.000) 1.446 2.667 ( 0.000 0.147 0.000) 0.147 2.761 ( 0.000 5.741 0.000) 5.741 2.787 ( 0.000 5.021 0.000) 5.021 2.812 ( 0.000 -5.245 -0.000) 5.245 2.920 ( 0.000 0.087 0.000) 0.087 2.942 ( 0.000 0.790 0.000) 0.790 2.999 ( -0.000 7.806 -0.000) 7.806 3.017 ( 0.000 0.477 0.000) 0.477 3.111 ( 0.000 0.957 -0.000) 0.957 3.126 ( -0.000 -4.405 0.000) 4.405 3.213 ( 0.000 -1.583 0.000) 1.583 3.318 ( 0.000 -2.346 -0.000) 2.346 3.364 ( 0.000 3.801 0.000) 3.801 3.371 ( -0.000 4.605 -0.000) 4.605 3.463 ( -0.000 3.693 0.000) 3.693 3.471 ( 0.000 2.238 -0.000) 2.238 3.557 ( 0.000 1.376 0.000) 1.376 3.581 ( 0.000 1.569 0.000) 1.569 3.625 ( 0.000 5.682 -0.000) 5.682 3.791 ( 0.000 6.637 -0.000) 6.637 3.833 ( 0.000 2.017 -0.000) 2.017 3.879 ( 0.000 0.262 0.000) 0.262 3.909 ( -0.000 0.070 0.000) 0.070 3.923 ( -0.000 3.006 -0.000) 3.006 3.986 ( 0.000 -2.086 -0.000) 2.086 4.009 ( 0.000 0.379 0.000) 0.379 4.125 ( -0.000 -4.867 -0.000) 4.867 4.160 ( 0.000 -3.118 0.000) 3.118 4.177 ( 0.000 0.053 0.000) 0.053 4.221 ( 0.000 -0.344 0.000) 0.344 4.308 ( 0.000 -4.461 0.000) 4.461 4.399 ( -0.000 -2.400 0.000) 2.400 4.761 ( 0.000 0.627 0.000) 0.627 4.774 ( 0.000 0.216 0.000) 0.216 4.911 ( 0.000 3.091 0.000) 3.091 4.924 ( 0.000 1.647 0.000) 1.647 5.085 ( 0.013 -3.912 -0.007) 3.912 5.085 ( -0.013 -2.809 0.007) 2.809 5.141 ( 0.000 -5.366 0.000) 5.366 5.187 ( 0.000 -8.770 0.000) 8.770 5.417 ( 0.000 -1.567 -0.000) 1.567 5.448 ( 0.000 -2.472 -0.000) 2.472 5.517 ( 0.000 -0.214 0.000) 0.214 5.549 ( 0.000 0.006 0.000) 0.006 5.606 ( 0.000 -2.459 0.000) 2.459 5.669 ( 0.000 -0.137 0.000) 0.137 5.672 ( -0.000 2.537 0.000) 2.537 5.718 ( 0.000 -1.424 0.000) 1.424 5.775 ( 0.000 -0.917 0.000) 0.917 5.830 ( 0.000 -2.785 0.000) 2.785 5.849 ( -0.000 -2.343 -0.000) 2.343 5.949 ( 0.000 -6.822 0.000) 6.822 5.965 ( -0.000 0.433 0.000) 0.433 5.999 ( 0.000 -2.142 0.000) 2.142 6.049 ( -0.000 -4.267 0.000) 4.267 6.053 ( 0.000 -3.567 0.000) 3.567 6.287 ( 0.000 2.313 0.000) 2.313 6.297 ( 0.000 0.165 0.000) 0.165 6.326 ( 0.000 -1.201 -0.000) 1.201 6.441 ( 0.000 -3.137 0.000) 3.137 6.582 ( 0.000 1.277 -0.000) 1.277 6.590 ( -0.000 -0.948 0.000) 0.948 6.670 ( 0.000 -0.657 0.000) 0.657 6.709 ( 0.000 -2.919 -0.000) 2.919 6.903 ( 0.000 3.355 0.000) 3.355 6.912 ( -0.000 1.393 0.000) 1.393 6.968 ( 0.000 1.021 0.000) 1.021 7.002 ( 0.000 -0.486 0.000) 0.486 7.039 ( 0.000 2.224 0.000) 2.224 7.133 ( 0.000 0.191 0.000) 0.191 7.240 ( 0.000 1.531 0.000) 1.531 7.323 ( 0.000 -2.168 -0.000) 2.168 7.486 ( 0.000 4.350 0.000) 4.350 7.538 ( 0.000 4.091 0.000) 4.091 7.667 ( 0.000 3.276 0.000) 3.276 7.676 ( -0.000 8.993 -0.000) 8.993 7.766 ( 0.000 1.811 0.000) 1.811 7.812 ( 0.000 11.046 0.000) 11.046 7.879 ( 0.000 4.089 0.000) 4.089 7.887 ( -0.000 -0.134 0.000) 0.134 7.944 ( 0.000 -0.528 0.000) 0.528 7.949 ( 0.000 1.772 -0.000) 1.772 8.041 ( -0.000 0.419 0.000) 0.419 8.042 ( 0.000 -0.044 -0.000) 0.044 8.112 ( 0.000 2.673 -0.000) 2.673 8.133 ( -0.000 2.007 0.000) 2.007 8.215 ( 0.000 0.346 0.000) 0.346 8.233 ( 0.000 -3.317 -0.000) 3.317 8.300 ( 0.000 -1.497 -0.000) 1.497 8.314 ( 0.000 -2.457 0.000) 2.457 8.356 ( 0.000 -4.698 0.000) 4.698 8.391 ( 0.000 -4.978 0.000) 4.978 8.537 ( 0.000 0.286 0.000) 0.286 8.598 ( 0.000 -0.671 -0.000) 0.671 8.658 ( 0.000 -1.895 0.000) 1.895 8.661 ( -0.000 -3.595 -0.000) 3.595 8.703 ( -0.000 -0.494 -0.000) 0.494 8.745 ( 0.000 -3.351 0.000) 3.351 8.988 ( 0.000 -0.540 0.000) 0.540 8.992 ( -0.000 -0.679 -0.000) 0.679 9.122 ( 0.000 1.401 0.000) 1.401 9.160 ( 0.000 0.539 0.000) 0.539 9.179 ( 0.000 -0.193 -0.000) 0.193 9.189 ( 0.000 -1.570 0.000) 1.570 ======================= Grid point 36 (17/26) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 12.516 10.214 0.000) 16.155 1.515 ( 7.021 18.001 0.000) 19.322 1.574 ( 6.914 -10.691 -0.000) 12.732 1.755 ( 3.398 -7.648 -0.000) 8.370 1.809 ( 6.056 -10.126 -0.000) 11.799 1.855 ( 3.867 -9.636 -0.000) 10.383 2.123 ( -0.831 0.517 0.000) 0.979 2.173 ( 1.489 6.558 0.000) 6.725 2.203 ( -2.079 -1.798 -0.000) 2.749 2.237 ( -2.854 0.001 -0.000) 2.854 2.355 ( 1.297 6.949 0.000) 7.069 2.373 ( 1.564 2.413 0.000) 2.876 2.447 ( 2.977 6.198 0.000) 6.876 2.515 ( -4.258 -0.743 -0.000) 4.323 2.569 ( -1.312 -0.526 -0.000) 1.414 2.625 ( -2.567 1.891 0.000) 3.188 2.653 ( -3.600 1.664 0.000) 3.966 2.745 ( 0.863 3.960 0.000) 4.053 2.784 ( -2.902 0.429 -0.000) 2.933 2.831 ( -0.228 5.961 0.000) 5.966 2.870 ( 0.548 1.749 0.000) 1.833 2.952 ( -0.412 -0.083 -0.000) 0.420 2.963 ( -0.896 -2.933 -0.000) 3.066 3.080 ( 1.246 -5.889 -0.000) 6.020 3.102 ( -0.593 -3.572 -0.000) 3.621 3.131 ( 2.465 -5.840 -0.000) 6.339 3.199 ( -0.885 1.766 0.000) 1.975 3.239 ( 8.338 -4.759 -0.000) 9.601 3.269 ( 3.776 -3.515 -0.000) 5.159 3.335 ( 1.248 4.989 0.000) 5.143 3.374 ( -0.204 -5.573 -0.000) 5.576 3.399 ( 5.248 -1.969 -0.000) 5.605 3.502 ( 2.127 -0.933 -0.000) 2.323 3.582 ( 0.066 -3.124 -0.000) 3.125 3.611 ( 3.340 -7.053 -0.000) 7.804 3.653 ( -0.632 1.519 0.000) 1.645 3.801 ( 2.159 1.820 0.000) 2.824 3.859 ( 1.481 -2.923 -0.000) 3.277 3.893 ( 0.923 5.536 0.000) 5.612 3.907 ( -0.029 -0.631 -0.000) 0.632 3.948 ( 1.954 2.690 0.000) 3.325 4.040 ( 1.024 4.209 0.000) 4.332 4.155 ( -1.129 1.269 0.000) 1.698 4.179 ( 0.288 -0.284 -0.000) 0.404 4.236 ( -4.054 -0.021 -0.000) 4.054 4.301 ( -3.339 0.956 -0.000) 3.473 4.354 ( -2.915 4.037 0.000) 4.980 4.427 ( 0.581 -3.433 -0.000) 3.482 4.754 ( -0.043 -0.109 -0.000) 0.117 4.772 ( -0.318 0.300 0.000) 0.437 4.851 ( 3.013 -1.458 -0.000) 3.347 4.900 ( 0.812 0.983 0.000) 1.275 5.139 ( -2.162 1.127 0.000) 2.438 5.191 ( -5.896 -1.032 -0.000) 5.985 5.252 ( -4.821 -1.151 -0.000) 4.956 5.344 ( -6.516 0.533 -0.000) 6.538 5.443 ( -1.579 -0.479 -0.000) 1.650 5.477 ( -0.613 -1.176 -0.000) 1.326 5.513 ( 0.473 0.388 0.000) 0.612 5.569 ( -0.189 1.481 0.000) 1.493 5.582 ( 2.023 0.908 0.000) 2.218 5.633 ( 1.642 -1.343 -0.000) 2.121 5.695 ( -0.038 0.591 0.000) 0.593 5.784 ( -3.864 1.467 0.000) 4.133 5.833 ( -5.005 0.880 -0.000) 5.082 5.857 ( -0.949 1.522 0.000) 1.794 5.923 ( -2.959 -2.795 -0.000) 4.070 5.978 ( -2.717 1.758 0.000) 3.237 6.050 ( -3.043 -1.506 -0.000) 3.395 6.090 ( -1.377 -2.507 -0.000) 2.861 6.125 ( -4.988 -0.897 -0.000) 5.068 6.147 ( -6.217 0.236 -0.000) 6.221 6.276 ( -0.824 0.089 -0.000) 0.828 6.345 ( -1.640 1.775 0.000) 2.417 6.354 ( -5.325 -1.660 -0.000) 5.578 6.493 ( -2.410 1.748 0.000) 2.977 6.550 ( -1.587 -1.403 -0.000) 2.119 6.632 ( -1.249 0.995 0.000) 1.597 6.705 ( -1.435 -0.784 -0.000) 1.635 6.725 ( 1.787 0.319 0.000) 1.815 6.826 ( 3.363 -1.941 -0.000) 3.883 6.860 ( 3.347 3.112 0.000) 4.571 6.936 ( -1.519 -1.818 -0.000) 2.369 7.012 ( 1.874 0.589 0.000) 1.964 7.053 ( -0.357 -1.623 -0.000) 1.662 7.111 ( 2.392 3.010 0.000) 3.844 7.141 ( 3.360 -3.190 -0.000) 4.633 7.373 ( 2.658 -2.204 -0.000) 3.453 7.408 ( 4.542 3.502 0.000) 5.735 7.431 ( 5.359 3.563 0.000) 6.436 7.525 ( 5.750 -4.514 -0.000) 7.310 7.575 ( 3.631 4.045 0.000) 5.436 7.621 ( 5.593 -1.119 0.000) 5.704 7.695 ( 5.962 -2.751 -0.000) 6.566 7.796 ( 2.484 0.757 0.000) 2.596 7.847 ( -0.696 -3.606 -0.000) 3.672 7.915 ( 0.394 4.639 0.000) 4.656 7.962 ( 1.863 0.367 0.000) 1.899 8.024 ( 1.688 -2.757 -0.000) 3.233 8.049 ( 1.773 -1.717 -0.000) 2.468 8.070 ( -0.040 0.254 0.000) 0.257 8.103 ( 1.091 8.753 0.000) 8.821 8.168 ( 2.492 -5.905 -0.000) 6.409 8.292 ( -2.583 1.372 0.000) 2.925 8.323 ( -0.970 -1.521 -0.000) 1.804 8.392 ( -1.702 1.315 0.000) 2.151 8.427 ( -2.127 -0.337 -0.000) 2.154 8.439 ( -3.081 2.471 0.000) 3.949 8.572 ( -1.157 0.828 0.000) 1.423 8.623 ( -0.977 -3.412 -0.000) 3.549 8.672 ( -0.662 4.562 0.000) 4.609 8.698 ( 0.484 -3.015 -0.000) 3.054 8.746 ( -4.102 -0.525 -0.000) 4.135 8.825 ( -3.998 -0.035 -0.000) 3.999 8.995 ( -0.921 0.382 0.000) 0.996 9.028 ( -1.784 -1.403 -0.000) 2.270 9.099 ( 1.415 2.097 0.000) 2.530 9.155 ( 0.019 -0.867 -0.000) 0.867 9.180 ( -0.982 -0.195 -0.000) 1.001 9.221 ( -0.917 -0.551 -0.000) 1.070 ======================= Grid point 39 (18/26) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 10.036 -10.530 0.000) 14.546 1.554 ( 10.530 -10.036 0.000) 14.546 1.731 ( 9.327 -11.467 0.000) 14.782 1.731 ( 11.467 -9.327 0.000) 14.782 1.927 ( -4.790 -1.883 0.000) 5.147 1.927 ( 1.883 4.790 0.000) 5.147 2.045 ( -4.578 -3.326 0.000) 5.659 2.045 ( 3.326 4.578 0.000) 5.659 2.238 ( -4.709 1.181 0.000) 4.855 2.238 ( -1.181 4.709 0.000) 4.855 2.384 ( -6.613 2.880 0.000) 7.213 2.384 ( -2.880 6.613 0.000) 7.213 2.472 ( -3.252 -0.113 0.000) 3.254 2.472 ( 0.113 3.252 0.000) 3.254 2.588 ( -1.804 -0.949 0.000) 2.039 2.588 ( 0.949 1.804 0.000) 2.039 2.720 ( 0.805 -5.728 0.000) 5.784 2.720 ( 5.728 -0.805 0.000) 5.784 2.823 ( 2.661 -3.013 0.000) 4.020 2.823 ( 3.013 -2.661 0.000) 4.020 2.895 ( -1.589 -4.073 -0.000) 4.372 2.895 ( 4.073 1.589 0.000) 4.372 2.997 ( -3.080 0.049 0.000) 3.080 2.997 ( -0.049 3.080 0.000) 3.080 3.092 ( 5.084 -5.322 0.000) 7.360 3.092 ( 5.322 -5.084 0.000) 7.360 3.210 ( -0.422 -2.114 -0.000) 2.156 3.210 ( 2.114 0.422 0.000) 2.156 3.342 ( 2.320 -5.306 -0.000) 5.791 3.342 ( 5.306 -2.320 -0.000) 5.791 3.430 ( 1.698 -3.154 0.000) 3.582 3.430 ( 3.154 -1.698 0.000) 3.582 3.508 ( -2.066 -1.311 0.000) 2.447 3.508 ( 1.311 2.066 0.000) 2.447 3.692 ( -7.578 -6.593 -0.000) 10.045 3.692 ( 6.593 7.578 0.000) 10.045 3.784 ( 0.553 -6.810 -0.000) 6.832 3.784 ( 6.810 -0.553 0.000) 6.832 3.938 ( -0.121 -2.257 -0.000) 2.260 3.938 ( 2.257 0.121 0.000) 2.260 4.040 ( -2.624 1.257 0.000) 2.910 4.040 ( -1.257 2.624 0.000) 2.910 4.178 ( -3.963 0.374 -0.000) 3.981 4.178 ( -0.374 3.963 0.000) 3.981 4.254 ( -3.457 -0.313 -0.000) 3.471 4.254 ( 0.313 3.457 0.000) 3.471 4.363 ( -1.927 1.570 0.000) 2.486 4.363 ( -1.570 1.927 0.000) 2.486 4.768 ( -0.412 -0.346 0.000) 0.538 4.768 ( 0.346 0.412 0.000) 0.538 4.905 ( -0.105 -2.052 -0.000) 2.054 4.905 ( 2.052 0.105 0.000) 2.054 5.109 ( -2.209 1.796 0.000) 2.847 5.109 ( -1.796 2.209 0.000) 2.847 5.215 ( -6.951 3.278 0.000) 7.685 5.215 ( -3.278 6.951 0.000) 7.685 5.437 ( -1.367 0.679 0.000) 1.527 5.437 ( -0.679 1.367 0.000) 1.527 5.571 ( -1.750 -1.093 0.000) 2.064 5.571 ( 1.093 1.750 0.000) 2.064 5.639 ( -5.645 0.442 0.000) 5.662 5.639 ( -0.442 5.645 0.000) 5.662 5.724 ( -3.283 -2.242 -0.000) 3.976 5.724 ( 2.242 3.283 0.000) 3.976 5.794 ( -2.264 0.179 0.000) 2.271 5.794 ( -0.179 2.264 0.000) 2.271 5.957 ( -4.231 1.548 0.000) 4.505 5.957 ( -1.548 4.231 0.000) 4.505 5.977 ( -2.081 -0.802 0.000) 2.230 5.977 ( 0.802 2.081 0.000) 2.230 6.074 ( -5.741 2.784 0.000) 6.381 6.074 ( -2.784 5.741 0.000) 6.381 6.281 ( -0.399 -0.116 0.000) 0.415 6.281 ( 0.116 0.399 0.000) 0.415 6.412 ( -2.270 -1.089 0.000) 2.518 6.412 ( 1.089 2.270 0.000) 2.518 6.589 ( -2.814 0.633 0.000) 2.885 6.589 ( -0.633 2.814 0.000) 2.885 6.694 ( -3.369 -0.403 -0.000) 3.393 6.694 ( 0.403 3.369 0.000) 3.393 6.867 ( 1.863 -3.680 -0.000) 4.124 6.867 ( 3.680 -1.863 0.000) 4.124 6.986 ( -0.631 -2.580 0.000) 2.656 6.986 ( 2.580 0.631 0.000) 2.656 7.100 ( 0.229 -2.383 0.000) 2.394 7.100 ( 2.383 -0.229 0.000) 2.394 7.267 ( -4.273 -4.447 -0.000) 6.167 7.267 ( 4.447 4.273 0.000) 6.167 7.498 ( 3.583 -4.120 0.000) 5.460 7.498 ( 4.120 -3.583 0.000) 5.460 7.623 ( 3.773 -7.963 0.000) 8.811 7.623 ( 7.963 -3.773 0.000) 8.811 7.733 ( 1.347 -3.323 0.000) 3.585 7.733 ( 3.323 -1.347 0.000) 3.585 7.791 ( 1.327 -8.076 -0.000) 8.185 7.791 ( 8.076 -1.327 0.000) 8.185 7.937 ( -0.128 -2.760 0.000) 2.763 7.937 ( 2.760 0.128 0.000) 2.763 8.025 ( 0.256 -3.296 -0.000) 3.306 8.025 ( 3.296 -0.256 0.000) 3.306 8.155 ( -1.174 -1.111 0.000) 1.616 8.155 ( 1.111 1.174 0.000) 1.616 8.252 ( -3.024 1.422 0.000) 3.342 8.252 ( -1.422 3.024 0.000) 3.342 8.345 ( -4.373 0.114 0.000) 4.375 8.345 ( -0.114 4.373 0.000) 4.375 8.403 ( -6.533 2.053 0.000) 6.848 8.403 ( -2.053 6.533 0.000) 6.848 8.589 ( 1.095 -1.222 0.000) 1.641 8.589 ( 1.222 -1.095 0.000) 1.641 8.643 ( -2.736 2.043 0.000) 3.414 8.643 ( -2.043 2.736 0.000) 3.414 8.763 ( -4.086 1.090 -0.000) 4.229 8.763 ( -1.090 4.086 0.000) 4.229 8.982 ( 0.116 -0.404 0.000) 0.420 8.982 ( 0.404 -0.116 0.000) 0.420 9.125 ( 1.772 -2.177 0.000) 2.807 9.125 ( 2.177 -1.772 0.000) 2.807 9.204 ( -2.912 1.402 0.000) 3.232 9.204 ( -1.402 2.912 0.000) 3.232 ======================= Grid point 44 (19/26) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -11.979 0.000 -0.000) 11.979 1.443 ( -19.777 0.000 -0.000) 19.777 1.507 ( 12.168 -0.000 0.000) 12.168 1.707 ( 4.805 -0.000 0.000) 4.805 1.746 ( 15.614 -0.000 0.000) 15.614 1.821 ( 9.758 -0.000 0.000) 9.758 2.130 ( -1.512 0.000 -0.000) 1.512 2.149 ( -8.043 0.000 -0.000) 8.043 2.237 ( -2.776 0.000 -0.000) 2.776 2.270 ( -0.220 0.000 -0.000) 0.220 2.341 ( -7.143 0.000 -0.000) 7.143 2.358 ( -0.446 0.000 -0.000) 0.446 2.371 ( -4.800 0.000 -0.000) 4.800 2.567 ( -1.732 0.000 -0.000) 1.732 2.595 ( 0.830 -0.000 0.000) 0.830 2.635 ( 0.255 -0.000 0.000) 0.255 2.685 ( -6.684 0.000 -0.000) 6.684 2.771 ( -6.230 0.000 -0.000) 6.230 2.790 ( 5.890 -0.000 0.000) 5.890 2.862 ( -6.619 0.000 -0.000) 6.619 2.872 ( 0.058 -0.000 0.000) 0.058 2.951 ( 2.140 -0.000 0.000) 2.140 3.032 ( 4.014 -0.000 0.000) 4.014 3.040 ( 9.528 -0.000 0.000) 9.528 3.061 ( 5.617 -0.000 0.000) 5.617 3.112 ( 4.528 -0.000 0.000) 4.528 3.157 ( -5.497 0.000 -0.000) 5.497 3.219 ( -0.966 0.000 -0.000) 0.966 3.239 ( 4.331 -0.000 0.000) 4.331 3.277 ( 7.980 -0.000 0.000) 7.980 3.339 ( -1.993 0.000 -0.000) 1.993 3.426 ( 3.000 -0.000 0.000) 3.000 3.437 ( -2.184 0.000 -0.000) 2.184 3.566 ( 6.133 -0.000 0.000) 6.133 3.581 ( 3.747 -0.000 0.000) 3.747 3.704 ( -4.861 0.000 -0.000) 4.861 3.762 ( 1.444 -0.000 0.000) 1.444 3.838 ( 2.669 -0.000 0.000) 2.669 3.892 ( -6.043 0.000 -0.000) 6.043 3.907 ( 2.464 -0.000 0.000) 2.464 3.925 ( -3.160 0.000 -0.000) 3.160 4.029 ( -5.109 0.000 -0.000) 5.109 4.161 ( -1.649 0.000 -0.000) 1.649 4.173 ( 0.130 -0.000 0.000) 0.130 4.282 ( 0.933 -0.000 0.000) 0.933 4.341 ( -1.944 0.000 -0.000) 1.944 4.383 ( -3.943 0.000 -0.000) 3.943 4.412 ( 4.480 -0.000 0.000) 4.480 4.757 ( -0.544 0.000 -0.000) 0.544 4.788 ( -0.389 0.000 -0.000) 0.389 4.807 ( 2.185 -0.000 0.000) 2.185 4.891 ( -0.962 0.000 -0.000) 0.962 5.160 ( -1.344 0.000 -0.000) 1.344 5.275 ( 2.094 -0.000 0.000) 2.094 5.292 ( 1.514 -0.000 0.000) 1.514 5.411 ( -0.735 0.000 -0.000) 0.735 5.459 ( -1.776 0.000 -0.000) 1.776 5.482 ( 0.580 -0.000 0.000) 0.580 5.522 ( 3.430 -0.000 0.000) 3.430 5.550 ( -2.538 0.000 -0.000) 2.538 5.580 ( 1.754 -0.000 0.000) 1.754 5.591 ( -1.521 0.000 -0.000) 1.521 5.700 ( 0.454 -0.000 0.000) 0.454 5.805 ( -1.703 0.000 -0.000) 1.703 5.850 ( -3.119 0.000 -0.000) 3.119 5.935 ( 3.885 -0.000 0.000) 3.885 5.946 ( -1.781 0.000 -0.000) 1.781 6.038 ( -0.250 0.000 -0.000) 0.250 6.085 ( 3.998 -0.000 0.000) 3.998 6.086 ( 0.495 -0.000 0.000) 0.495 6.129 ( -0.760 0.000 -0.000) 0.760 6.284 ( -0.171 0.000 -0.000) 0.171 6.307 ( -1.554 0.000 -0.000) 1.554 6.322 ( -0.542 0.000 -0.000) 0.542 6.449 ( 1.642 -0.000 0.000) 1.642 6.530 ( -2.405 0.000 -0.000) 2.405 6.607 ( 0.433 -0.000 0.000) 0.433 6.659 ( 0.913 -0.000 0.000) 0.913 6.665 ( 1.062 -0.000 0.000) 1.062 6.689 ( -1.526 0.000 -0.000) 1.526 6.785 ( -0.277 0.000 -0.000) 0.277 6.812 ( 0.027 -0.000 0.000) 0.027 6.962 ( -0.753 0.000 -0.000) 0.753 6.979 ( 0.054 -0.000 0.000) 0.054 7.070 ( 5.812 -0.000 0.000) 5.812 7.085 ( -0.664 0.000 -0.000) 0.664 7.110 ( -0.787 0.000 -0.000) 0.787 7.294 ( 2.297 -0.000 0.000) 2.297 7.347 ( -5.199 0.000 -0.000) 5.199 7.364 ( 0.824 -0.000 0.000) 0.824 7.509 ( 5.128 -0.000 0.000) 5.128 7.523 ( -6.184 0.000 -0.000) 6.184 7.573 ( 0.403 -0.000 0.000) 0.403 7.624 ( 2.363 -0.000 0.000) 2.363 7.769 ( -0.842 0.000 -0.000) 0.842 7.859 ( 2.210 -0.000 0.000) 2.210 7.908 ( -3.791 0.000 -0.000) 3.791 7.965 ( -7.572 0.000 -0.000) 7.572 7.969 ( 2.895 -0.000 0.000) 2.895 8.041 ( 5.534 -0.000 0.000) 5.534 8.073 ( -1.929 0.000 -0.000) 1.929 8.094 ( -5.296 0.000 -0.000) 5.296 8.141 ( 8.012 -0.000 0.000) 8.012 8.319 ( -3.768 0.000 -0.000) 3.768 8.329 ( 2.046 -0.000 0.000) 2.046 8.393 ( -2.066 0.000 -0.000) 2.066 8.462 ( 2.499 -0.000 0.000) 2.499 8.475 ( -3.772 0.000 -0.000) 3.772 8.585 ( 0.660 -0.000 0.000) 0.660 8.627 ( 1.528 -0.000 0.000) 1.528 8.676 ( -6.075 0.000 -0.000) 6.075 8.690 ( 5.660 -0.000 0.000) 5.660 8.795 ( -0.325 0.000 -0.000) 0.325 8.870 ( 0.300 -0.000 0.000) 0.300 9.005 ( -0.489 0.000 -0.000) 0.489 9.061 ( -0.563 0.000 -0.000) 0.563 9.070 ( 1.634 -0.000 0.000) 1.634 9.156 ( -0.136 0.000 -0.000) 0.136 9.192 ( 1.532 -0.000 0.000) 1.532 9.231 ( -0.952 0.000 -0.000) 0.952 ======================= Grid point 45 (20/26) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.000 -0.000 26.807) 26.807 0.544 ( -0.000 -0.000 26.807) 26.807 1.010 ( -0.000 -0.000 49.958) 49.958 1.504 ( 0.000 0.000 -21.456) 21.456 1.504 ( 0.000 0.000 -21.456) 21.456 2.112 ( 0.000 0.000 -0.064) 0.064 2.121 ( -0.000 -0.000 5.454) 5.454 2.121 ( -0.000 -0.000 5.454) 5.454 2.190 ( 0.000 0.000 -3.464) 3.464 2.362 ( -0.000 -0.000 3.029) 3.029 2.410 ( -0.000 -0.000 5.839) 5.839 2.410 ( -0.000 -0.000 5.839) 5.839 2.515 ( 0.000 0.000 -0.849) 0.849 2.573 ( 0.000 0.000 -3.143) 3.143 2.601 ( 0.000 0.000 -1.659) 1.659 2.601 ( 0.000 0.000 -1.659) 1.659 2.646 ( 0.000 0.000 -12.490) 12.490 2.669 ( 0.000 0.000 -0.823) 0.823 2.685 ( 0.000 0.000 -2.659) 2.659 2.783 ( 0.000 0.000 -0.576) 0.576 2.783 ( 0.000 0.000 -0.576) 0.576 2.818 ( 0.000 0.000 -1.784) 1.784 2.818 ( 0.000 0.000 -1.784) 1.784 2.885 ( 0.000 0.000 -15.635) 15.635 2.887 ( -0.000 -0.000 7.105) 7.105 3.108 ( 0.000 0.000 -3.093) 3.093 3.140 ( -0.000 -0.000 1.196) 1.196 3.140 ( -0.000 -0.000 1.196) 1.196 3.283 ( 0.000 0.000 -1.700) 1.700 3.331 ( -0.000 -0.000 7.639) 7.639 3.331 ( -0.000 -0.000 7.639) 7.639 3.352 ( 0.000 0.000 -11.622) 11.622 3.482 ( 0.000 0.000 -5.698) 5.698 3.482 ( 0.000 0.000 -5.698) 5.698 3.701 ( -0.000 -0.000 3.080) 3.080 3.796 ( 0.000 0.000 -5.819) 5.819 3.815 ( -0.000 -0.000 0.008) 0.008 3.815 ( -0.000 -0.000 0.008) 0.008 3.905 ( -0.000 -0.000 5.143) 5.143 4.048 ( -0.000 -0.000 6.909) 6.909 4.052 ( 0.000 0.000 -4.451) 4.451 4.052 ( 0.000 0.000 -4.451) 4.451 4.117 ( -0.000 -0.000 2.969) 2.969 4.168 ( 0.000 0.000 -5.161) 5.161 4.247 ( -0.000 -0.000 9.993) 9.993 4.343 ( -0.000 -0.000 3.991) 3.991 4.343 ( -0.000 -0.000 3.991) 3.991 4.546 ( 0.000 0.000 -3.339) 3.339 4.742 ( 0.000 0.000 -0.696) 0.696 4.742 ( 0.000 0.000 -0.696) 0.696 4.922 ( -0.000 -0.000 0.011) 0.011 4.922 ( -0.000 -0.000 0.011) 0.011 5.164 ( -0.000 -0.000 0.963) 0.963 5.260 ( 0.000 0.000 -2.662) 2.662 5.423 ( 0.000 0.000 -0.049) 0.049 5.423 ( 0.000 0.000 -0.049) 0.049 5.430 ( -0.000 -0.000 2.294) 2.294 5.466 ( -0.000 -0.000 0.591) 0.591 5.538 ( 0.000 0.000 -0.775) 0.775 5.538 ( 0.000 0.000 -0.775) 0.775 5.725 ( -0.000 -0.000 0.999) 0.999 5.795 ( -0.000 -0.000 2.300) 2.300 5.795 ( -0.000 -0.000 2.300) 2.300 5.856 ( 0.000 0.000 -3.989) 3.989 5.879 ( -0.000 -0.000 0.779) 0.779 5.879 ( -0.000 -0.000 0.779) 0.779 5.988 ( -0.000 -0.000 2.150) 2.150 5.988 ( -0.000 -0.000 2.150) 2.150 6.309 ( -0.000 -0.000 0.310) 0.310 6.309 ( -0.000 -0.000 0.310) 0.310 6.398 ( -0.000 -0.000 1.856) 1.856 6.403 ( 0.000 0.000 -1.684) 1.684 6.403 ( 0.000 0.000 -1.684) 1.684 6.450 ( 0.000 0.000 -0.662) 0.662 6.475 ( -0.000 -0.000 4.415) 4.415 6.629 ( -0.000 -0.000 1.085) 1.085 6.633 ( -0.000 -0.000 2.394) 2.394 6.633 ( -0.000 -0.000 2.394) 2.394 6.765 ( 0.000 0.000 -1.511) 1.511 6.818 ( 0.000 0.000 -5.495) 5.495 6.854 ( 0.000 0.000 -2.875) 2.875 6.854 ( 0.000 0.000 -2.875) 2.875 6.855 ( -0.000 -0.000 0.901) 0.901 6.911 ( 0.000 0.000 -1.588) 1.588 6.913 ( 0.000 0.000 -1.295) 1.295 6.913 ( 0.000 0.000 -1.295) 1.295 6.998 ( -0.000 -0.000 2.503) 2.503 7.092 ( 0.000 0.000 -0.524) 0.524 7.220 ( 0.000 0.000 -1.983) 1.983 7.249 ( 0.000 0.000 -2.358) 2.358 7.329 ( -0.000 -0.000 3.706) 3.706 7.329 ( -0.000 -0.000 3.706) 3.706 7.449 ( 0.000 0.000 -0.731) 0.731 7.449 ( 0.000 0.000 -0.731) 0.731 7.734 ( -0.000 -0.000 2.488) 2.488 7.745 ( -0.000 -0.000 0.926) 0.926 7.766 ( -0.000 -0.000 3.840) 3.840 7.836 ( 0.000 0.000 -3.882) 3.882 7.836 ( 0.000 0.000 -3.882) 3.882 7.980 ( 0.000 0.000 -4.684) 4.684 8.092 ( -0.000 -0.000 3.924) 3.924 8.148 ( 0.000 0.000 -0.581) 0.581 8.174 ( -0.000 -0.000 3.961) 3.961 8.360 ( 0.000 0.000 -0.585) 0.585 8.455 ( 0.000 0.000 -6.953) 6.953 8.509 ( 0.000 0.000 -5.208) 5.208 8.637 ( -0.000 -0.000 2.328) 2.328 8.637 ( -0.000 -0.000 2.328) 2.328 8.713 ( -0.000 -0.000 3.224) 3.224 8.713 ( -0.000 -0.000 3.712) 3.712 8.736 ( 0.000 0.000 -0.479) 0.479 8.736 ( 0.000 0.000 -0.479) 0.479 8.835 ( 0.000 0.000 -0.022) 0.022 8.848 ( 0.000 0.000 -1.591) 1.591 8.912 ( -0.000 -0.000 0.136) 0.136 8.941 ( -0.000 -0.000 0.924) 0.924 8.941 ( -0.000 -0.000 0.924) 0.924 8.964 ( 0.000 0.000 -1.789) 1.789 9.378 ( -0.000 -0.000 1.528) 1.528 9.462 ( 0.000 0.000 -1.932) 1.932 ======================= Grid point 51 (21/26) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( -2.316 -2.316 0.000) 3.275 1.852 ( 2.316 2.316 0.000) 3.275 1.871 ( -1.965 -1.965 0.000) 2.780 1.871 ( 1.965 1.965 0.000) 2.780 1.997 ( -2.117 -2.117 -0.000) 2.994 1.997 ( 2.117 2.117 -0.000) 2.994 2.091 ( -0.488 -0.488 0.000) 0.690 2.091 ( 0.488 0.488 -0.000) 0.690 2.149 ( -0.171 -0.171 -0.000) 0.242 2.149 ( 0.171 0.171 -0.000) 0.242 2.181 ( -0.109 -0.109 0.000) 0.153 2.181 ( 0.109 0.109 0.000) 0.153 2.423 ( -1.202 -1.202 0.000) 1.700 2.423 ( 1.202 1.202 0.000) 1.700 2.597 ( -0.016 -0.016 -0.000) 0.023 2.597 ( 0.016 0.016 0.000) 0.023 2.698 ( -3.182 -3.182 0.000) 4.500 2.698 ( 3.182 3.182 0.000) 4.500 2.859 ( -1.216 -1.216 0.000) 1.720 2.859 ( 1.216 1.216 0.000) 1.720 2.929 ( -1.241 -1.241 0.000) 1.755 2.929 ( 1.241 1.241 0.000) 1.755 3.041 ( -1.813 -1.813 -0.000) 2.564 3.041 ( 1.813 1.813 -0.000) 2.564 3.122 ( -0.696 -0.696 -0.000) 0.985 3.122 ( 0.696 0.696 -0.000) 0.985 3.217 ( -3.414 -3.414 0.000) 4.828 3.217 ( 3.414 3.414 0.000) 4.828 3.436 ( -1.311 -1.311 0.000) 1.854 3.436 ( 1.311 1.311 0.000) 1.854 3.465 ( -1.224 -1.224 -0.000) 1.731 3.465 ( 1.224 1.224 -0.000) 1.731 3.623 ( -0.110 -0.110 0.000) 0.156 3.623 ( 0.110 0.110 0.000) 0.156 3.743 ( -4.709 -4.709 -0.000) 6.660 3.743 ( 4.709 4.709 -0.000) 6.660 3.876 ( -0.920 -0.920 0.000) 1.301 3.876 ( 0.920 0.920 0.000) 1.301 3.929 ( -0.339 -0.339 0.000) 0.480 3.929 ( 0.339 0.339 0.000) 0.480 4.025 ( -2.855 -2.855 0.000) 4.037 4.025 ( 2.855 2.855 0.000) 4.037 4.067 ( -0.625 -0.625 0.000) 0.884 4.067 ( 0.625 0.625 0.000) 0.884 4.202 ( -1.561 -1.561 -0.000) 2.207 4.202 ( 1.561 1.561 -0.000) 2.207 4.315 ( -3.407 -3.407 0.000) 4.818 4.315 ( 3.407 3.407 0.000) 4.818 4.773 ( -0.267 -0.267 0.000) 0.378 4.773 ( 0.267 0.267 0.000) 0.378 4.952 ( -0.009 -0.009 0.000) 0.013 4.952 ( 0.009 0.009 0.000) 0.013 5.060 ( -0.051 -0.051 0.000) 0.073 5.060 ( 0.051 0.051 0.000) 0.073 5.067 ( -0.778 -0.778 -0.000) 1.100 5.067 ( 0.778 0.778 -0.000) 1.100 5.407 ( -0.626 -0.626 -0.000) 0.885 5.407 ( 0.626 0.626 -0.000) 0.885 5.523 ( -0.719 -0.719 0.000) 1.017 5.523 ( 0.719 0.719 0.000) 1.017 5.621 ( -1.926 -1.926 0.000) 2.724 5.621 ( 1.926 1.926 0.000) 2.724 5.715 ( -0.008 -0.008 0.000) 0.011 5.715 ( 0.008 0.008 0.000) 0.011 5.811 ( -0.978 -0.978 -0.000) 1.383 5.811 ( 0.978 0.978 0.000) 1.383 5.818 ( -2.353 -2.353 -0.000) 3.328 5.818 ( 2.353 2.353 0.000) 3.328 5.985 ( -0.518 -0.518 0.000) 0.732 5.985 ( 0.518 0.518 0.000) 0.732 6.004 ( -0.178 -0.178 0.000) 0.252 6.004 ( 0.178 0.178 0.000) 0.252 6.306 ( -0.688 -0.688 0.000) 0.973 6.306 ( 0.688 0.688 0.000) 0.973 6.362 ( -2.842 -2.842 -0.000) 4.019 6.362 ( 2.842 2.842 -0.000) 4.019 6.595 ( -0.329 -0.329 0.000) 0.465 6.595 ( 0.329 0.329 0.000) 0.465 6.665 ( -0.781 -0.781 -0.000) 1.105 6.665 ( 0.781 0.781 -0.000) 1.105 6.929 ( -0.366 -0.366 0.000) 0.518 6.929 ( 0.366 0.366 0.000) 0.518 6.990 ( -0.265 -0.265 -0.000) 0.375 6.990 ( 0.265 0.265 -0.000) 0.375 7.102 ( -2.033 -2.033 0.000) 2.875 7.102 ( 2.033 2.033 0.000) 2.875 7.271 ( -1.447 -1.447 -0.000) 2.046 7.271 ( 1.447 1.447 -0.000) 2.046 7.555 ( -1.326 -1.326 0.000) 1.875 7.555 ( 1.326 1.326 0.000) 1.875 7.751 ( -2.203 -2.203 0.000) 3.115 7.751 ( 2.203 2.203 0.000) 3.115 7.841 ( -3.940 -3.940 0.000) 5.572 7.841 ( 3.940 3.940 0.000) 5.572 7.890 ( -0.181 -0.181 -0.000) 0.255 7.890 ( 0.181 0.181 -0.000) 0.255 8.009 ( -1.871 -1.871 0.000) 2.647 8.009 ( 1.871 1.871 0.000) 2.647 8.024 ( -0.221 -0.221 -0.000) 0.313 8.024 ( 0.221 0.221 -0.000) 0.313 8.170 ( -2.475 -2.475 -0.138) 3.504 8.170 ( -1.499 -1.499 0.137) 2.124 8.170 ( 1.506 1.506 -0.125) 2.134 8.170 ( 2.468 2.468 0.126) 3.493 8.294 ( -0.060 -0.060 -0.000) 0.085 8.294 ( 0.060 0.060 -0.000) 0.085 8.306 ( -0.597 -0.597 0.000) 0.845 8.306 ( 0.597 0.597 0.000) 0.845 8.578 ( -2.408 -2.408 0.000) 3.405 8.578 ( 2.408 2.408 0.000) 3.405 8.619 ( -1.096 -1.096 -0.000) 1.550 8.619 ( 1.096 1.096 0.000) 1.550 8.705 ( -0.595 -0.595 0.000) 0.842 8.705 ( 0.595 0.595 0.000) 0.842 8.986 ( -0.092 -0.092 0.000) 0.130 8.986 ( 0.092 0.092 0.000) 0.130 9.153 ( -1.097 -1.097 0.000) 1.551 9.153 ( 1.097 1.097 0.000) 1.551 9.174 ( -0.248 -0.248 -0.000) 0.351 9.174 ( 0.248 0.248 0.000) 0.351 ======================= Grid point 55 (22/26) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 8.573 -10.916 -0.000) 13.880 1.383 ( 7.943 -7.960 -0.000) 11.245 1.498 ( 8.623 -12.308 -0.000) 15.028 1.571 ( 7.374 -12.887 -0.000) 14.848 1.834 ( 4.297 8.156 0.000) 9.219 1.903 ( 3.482 13.328 0.000) 13.775 2.095 ( -5.920 -4.636 -0.000) 7.519 2.165 ( -3.803 -0.784 -0.000) 3.883 2.248 ( -1.416 3.721 0.000) 3.982 2.317 ( -1.484 5.712 0.000) 5.902 2.395 ( 4.063 -0.097 0.000) 4.065 2.450 ( -1.363 0.535 0.000) 1.465 2.504 ( 0.522 -0.510 -0.000) 0.730 2.520 ( 4.718 -0.749 0.000) 4.777 2.549 ( -4.964 -3.195 -0.000) 5.903 2.579 ( 1.063 -4.650 -0.000) 4.769 2.644 ( -0.320 -0.723 -0.000) 0.791 2.709 ( 5.499 -5.385 -0.000) 7.696 2.724 ( 0.031 -5.370 -0.000) 5.370 2.787 ( -0.006 -6.002 -0.000) 6.002 2.844 ( -1.048 -1.713 -0.000) 2.008 2.917 ( -0.045 -5.738 -0.000) 5.738 2.975 ( 2.197 1.119 0.000) 2.466 3.014 ( 2.837 -2.716 -0.000) 3.928 3.046 ( -1.960 3.502 0.000) 4.013 3.089 ( -2.331 0.698 -0.000) 2.433 3.130 ( 4.756 -3.297 -0.000) 5.787 3.194 ( 1.163 -4.812 -0.000) 4.950 3.268 ( 4.548 -4.278 -0.000) 6.244 3.287 ( -0.195 -1.249 -0.000) 1.265 3.382 ( 2.531 2.282 0.000) 3.407 3.424 ( -0.576 1.337 0.000) 1.456 3.474 ( 1.956 0.111 0.000) 1.959 3.522 ( 1.634 1.617 0.000) 2.299 3.634 ( 3.521 3.685 0.000) 5.096 3.663 ( -0.778 0.895 0.000) 1.186 3.774 ( 0.534 -3.789 -0.000) 3.826 3.796 ( -1.121 -2.039 -0.000) 2.327 3.910 ( 0.089 1.078 0.000) 1.081 3.932 ( 0.400 -0.699 -0.000) 0.805 4.024 ( 2.036 3.882 0.000) 4.384 4.087 ( -1.813 0.061 -0.000) 1.814 4.163 ( 1.272 -0.348 0.000) 1.318 4.238 ( -0.040 5.642 0.000) 5.642 4.257 ( -3.409 -0.884 -0.000) 3.522 4.311 ( -1.973 1.171 0.000) 2.294 4.383 ( 0.307 0.142 0.000) 0.338 4.409 ( -2.391 1.301 0.000) 2.722 4.760 ( 0.265 0.378 0.000) 0.461 4.777 ( -0.336 -0.144 -0.000) 0.365 4.855 ( 2.504 1.979 0.000) 3.192 4.911 ( -0.151 0.006 -0.000) 0.151 5.158 ( -2.684 0.398 -0.000) 2.714 5.179 ( -4.260 -0.312 -0.000) 4.272 5.272 ( -2.190 3.782 0.000) 4.370 5.362 ( -6.715 0.904 -0.000) 6.776 5.447 ( -0.293 0.575 0.000) 0.645 5.463 ( -1.091 -0.173 -0.000) 1.105 5.532 ( 2.171 1.173 0.000) 2.467 5.585 ( 0.365 -1.147 -0.000) 1.203 5.648 ( -0.075 6.419 0.000) 6.419 5.676 ( 2.084 5.004 0.000) 5.420 5.725 ( 0.401 2.978 0.000) 3.005 5.808 ( -4.906 0.568 -0.000) 4.939 5.835 ( -5.087 -0.264 -0.000) 5.093 5.864 ( -4.118 -1.242 -0.000) 4.301 5.938 ( 0.687 0.424 0.000) 0.808 5.969 ( -0.850 -1.412 -0.000) 1.648 6.024 ( -2.333 2.763 0.000) 3.616 6.112 ( -5.110 5.158 0.000) 7.260 6.165 ( -8.087 4.134 0.000) 9.083 6.192 ( -3.509 3.820 0.000) 5.187 6.286 ( -1.258 0.878 0.000) 1.534 6.333 ( -5.134 -0.282 -0.000) 5.142 6.407 ( -1.689 4.389 0.000) 4.703 6.495 ( -5.379 -0.398 -0.000) 5.394 6.581 ( 0.177 3.699 0.000) 3.704 6.662 ( -0.575 1.607 0.000) 1.707 6.690 ( -1.513 -0.624 -0.000) 1.637 6.734 ( 0.004 -0.206 -0.000) 0.206 6.785 ( 3.854 -1.580 -0.000) 4.165 6.869 ( -2.544 -4.118 -0.000) 4.840 6.911 ( 4.480 1.337 0.000) 4.676 6.992 ( 0.921 -2.072 -0.000) 2.267 7.027 ( 3.961 -0.706 0.000) 4.023 7.075 ( 2.850 -3.585 -0.000) 4.580 7.180 ( 3.741 3.043 0.000) 4.823 7.309 ( 3.797 -3.828 -0.000) 5.391 7.376 ( 1.952 -7.155 -0.000) 7.416 7.442 ( 5.610 -1.570 0.000) 5.826 7.454 ( 3.574 -3.252 -0.000) 4.832 7.561 ( 8.106 -2.388 0.000) 8.450 7.591 ( 2.587 -4.748 -0.000) 5.407 7.654 ( 5.169 -1.616 0.000) 5.416 7.765 ( -0.019 -1.884 -0.000) 1.884 7.780 ( -0.713 -7.991 -0.000) 8.023 7.857 ( 2.678 -1.262 -0.000) 2.960 7.938 ( 1.067 -2.564 -0.000) 2.777 7.971 ( 1.501 -2.833 -0.000) 3.206 8.004 ( 1.872 -3.773 -0.000) 4.212 8.113 ( 1.636 3.885 0.000) 4.215 8.165 ( 1.576 3.389 0.000) 3.738 8.233 ( 1.026 2.822 0.000) 3.003 8.337 ( 0.545 3.263 0.000) 3.309 8.352 ( -4.799 1.349 -0.000) 4.985 8.418 ( -2.462 0.063 -0.000) 2.463 8.465 ( -3.289 5.932 0.000) 6.783 8.512 ( -3.786 1.575 0.000) 4.100 8.551 ( 1.480 1.150 0.000) 1.874 8.582 ( -0.453 -0.029 -0.000) 0.454 8.678 ( -0.020 0.532 0.000) 0.532 8.721 ( -3.447 1.210 0.000) 3.653 8.782 ( -0.843 4.051 0.000) 4.138 8.842 ( -3.990 0.943 -0.000) 4.099 8.982 ( -0.740 -1.544 -0.000) 1.712 8.993 ( -0.847 -2.255 -0.000) 2.408 9.074 ( 2.554 -2.654 -0.000) 3.683 9.099 ( 1.021 -3.897 -0.000) 4.029 9.232 ( -1.471 4.477 0.000) 4.713 9.264 ( -2.726 3.206 0.000) 4.208 ======================= Grid point 61 (23/26) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 11.852 -0.000 0.000) 11.852 1.282 ( 5.358 -0.000 0.000) 5.358 1.422 ( 16.171 -0.000 0.000) 16.171 1.489 ( 12.204 -0.000 0.000) 12.204 1.787 ( -8.327 0.000 -0.000) 8.327 1.865 ( -14.935 0.000 -0.000) 14.935 2.200 ( -5.669 0.000 -0.000) 5.669 2.206 ( 2.594 -0.000 0.000) 2.594 2.249 ( 2.661 -0.000 0.000) 2.661 2.315 ( 1.511 -0.000 0.000) 1.511 2.329 ( -7.396 0.000 -0.000) 7.396 2.418 ( 5.898 -0.000 0.000) 5.898 2.469 ( 1.173 -0.000 0.000) 1.173 2.526 ( 7.419 -0.000 0.000) 7.419 2.561 ( 5.832 -0.000 0.000) 5.832 2.607 ( 2.370 -0.000 0.000) 2.370 2.629 ( 2.029 -0.000 0.000) 2.029 2.645 ( -1.175 0.000 -0.000) 1.175 2.759 ( 9.560 -0.000 0.000) 9.560 2.811 ( -0.375 0.000 -0.000) 0.375 2.882 ( 3.320 -0.000 0.000) 3.320 2.906 ( -0.476 0.000 -0.000) 0.476 2.947 ( 6.132 -0.000 0.000) 6.132 3.011 ( 2.151 -0.000 0.000) 2.151 3.014 ( 1.468 -0.000 0.000) 1.468 3.068 ( 0.746 -0.000 0.000) 0.746 3.146 ( 1.687 -0.000 0.000) 1.687 3.185 ( 0.156 -0.000 0.000) 0.156 3.208 ( 3.035 -0.000 0.000) 3.035 3.295 ( 3.326 -0.000 0.000) 3.326 3.341 ( -8.969 0.000 -0.000) 8.969 3.434 ( 3.625 -0.000 0.000) 3.625 3.469 ( -3.587 0.000 -0.000) 3.587 3.482 ( -1.749 0.000 -0.000) 1.749 3.587 ( -3.052 0.000 -0.000) 3.052 3.721 ( 1.844 -0.000 0.000) 1.844 3.742 ( 1.573 -0.000 0.000) 1.573 3.795 ( 0.449 -0.000 0.000) 0.449 3.908 ( -2.205 0.000 -0.000) 2.205 3.947 ( -0.432 0.000 -0.000) 0.432 3.981 ( -3.246 0.000 -0.000) 3.246 4.108 ( -1.543 0.000 -0.000) 1.543 4.150 ( 2.643 -0.000 0.000) 2.643 4.238 ( -5.992 0.000 -0.000) 5.992 4.300 ( 2.356 -0.000 0.000) 2.356 4.331 ( -1.073 0.000 -0.000) 1.073 4.372 ( -1.294 0.000 -0.000) 1.294 4.434 ( -1.027 0.000 -0.000) 1.027 4.759 ( 0.742 -0.000 0.000) 0.742 4.781 ( 0.315 -0.000 0.000) 0.315 4.826 ( -3.306 0.000 -0.000) 3.306 4.911 ( -0.878 0.000 -0.000) 0.878 5.188 ( -0.356 0.000 -0.000) 0.356 5.236 ( 1.785 -0.000 0.000) 1.785 5.291 ( -2.346 0.000 -0.000) 2.346 5.432 ( -0.911 0.000 -0.000) 0.911 5.473 ( 1.777 -0.000 0.000) 1.777 5.473 ( -0.014 0.000 -0.000) 0.014 5.491 ( -1.438 0.000 -0.000) 1.438 5.576 ( -0.008 0.000 -0.000) 0.008 5.627 ( -4.644 0.000 -0.000) 4.644 5.666 ( -6.239 0.000 -0.000) 6.239 5.719 ( -3.380 0.000 -0.000) 3.380 5.834 ( -1.047 0.000 -0.000) 1.047 5.885 ( 1.801 -0.000 0.000) 1.801 5.927 ( -2.681 0.000 -0.000) 2.681 5.960 ( 6.169 -0.000 0.000) 6.169 5.980 ( -1.381 0.000 -0.000) 1.381 6.048 ( -4.189 0.000 -0.000) 4.189 6.161 ( -7.074 0.000 -0.000) 7.074 6.202 ( -4.580 0.000 -0.000) 4.580 6.290 ( -0.617 0.000 -0.000) 0.617 6.351 ( -2.107 0.000 -0.000) 2.107 6.351 ( -2.105 -0.000 0.000) 2.105 6.446 ( -2.257 0.000 -0.000) 2.257 6.581 ( -1.800 0.000 -0.000) 1.800 6.619 ( -2.517 0.000 -0.000) 2.517 6.655 ( -0.612 0.000 -0.000) 0.612 6.656 ( 0.060 -0.000 0.000) 0.060 6.716 ( -0.649 0.000 -0.000) 0.649 6.784 ( -0.235 0.000 -0.000) 0.235 6.811 ( 0.382 -0.000 0.000) 0.382 6.930 ( 7.092 -0.000 0.000) 7.092 6.968 ( 1.207 -0.000 0.000) 1.207 6.974 ( -0.035 0.000 -0.000) 0.035 7.040 ( 3.391 -0.000 0.000) 3.391 7.142 ( -0.977 0.000 -0.000) 0.977 7.229 ( 3.910 -0.000 0.000) 3.910 7.348 ( 0.381 -0.000 0.000) 0.381 7.396 ( 6.203 -0.000 0.000) 6.203 7.433 ( -2.390 0.000 -0.000) 2.390 7.459 ( 9.077 -0.000 0.000) 9.077 7.581 ( 2.637 -0.000 0.000) 2.637 7.587 ( 0.863 -0.000 0.000) 0.863 7.756 ( 1.402 -0.000 0.000) 1.402 7.791 ( 12.293 -0.000 0.000) 12.293 7.843 ( -1.231 0.000 -0.000) 1.231 7.920 ( 1.586 -0.000 0.000) 1.586 7.969 ( 5.600 -0.000 0.000) 5.600 7.970 ( 3.627 -0.000 0.000) 3.627 8.100 ( -2.677 0.000 -0.000) 2.677 8.134 ( -7.509 0.000 -0.000) 7.509 8.226 ( -2.347 0.000 -0.000) 2.347 8.325 ( -0.993 0.000 -0.000) 0.993 8.415 ( -0.007 0.000 -0.000) 0.007 8.438 ( -0.942 0.000 -0.000) 0.942 8.486 ( -9.400 0.000 -0.000) 9.400 8.537 ( 1.730 -0.000 0.000) 1.730 8.554 ( -3.301 0.000 -0.000) 3.301 8.612 ( -0.990 0.000 -0.000) 0.990 8.649 ( -1.578 0.000 -0.000) 1.578 8.756 ( 1.559 -0.000 0.000) 1.559 8.792 ( -4.211 0.000 -0.000) 4.211 8.892 ( -1.135 0.000 -0.000) 1.135 8.991 ( 1.740 -0.000 0.000) 1.740 9.015 ( 4.226 -0.000 0.000) 4.226 9.033 ( 2.143 -0.000 0.000) 2.143 9.089 ( 4.356 -0.000 0.000) 4.356 9.249 ( -4.693 0.000 -0.000) 4.693 9.295 ( -4.338 0.000 -0.000) 4.338 ======================= Grid point 75 (24/26) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 6.665 -8.241 -0.000) 10.599 1.181 ( 8.241 -6.665 0.000) 10.599 1.305 ( 8.937 -11.186 0.000) 14.318 1.305 ( 11.186 -8.937 0.000) 14.318 1.990 ( -7.568 -3.272 -0.000) 8.245 1.990 ( 3.272 7.568 0.000) 8.245 2.118 ( -0.474 -1.851 0.000) 1.910 2.118 ( 1.851 0.474 0.000) 1.910 2.291 ( 4.133 -4.927 0.000) 6.431 2.291 ( 4.927 -4.133 0.000) 6.431 2.389 ( -3.803 -1.284 -0.000) 4.014 2.389 ( 1.284 3.803 0.000) 4.014 2.436 ( 0.927 -5.137 -0.000) 5.220 2.436 ( 5.137 -0.927 0.000) 5.220 2.568 ( -2.450 0.406 0.000) 2.484 2.568 ( -0.406 2.450 0.000) 2.484 2.660 ( -0.609 0.490 0.000) 0.782 2.660 ( -0.490 0.609 0.000) 0.782 2.719 ( -1.928 0.281 0.000) 1.948 2.719 ( -0.281 1.928 0.000) 1.948 2.805 ( 3.132 -3.257 0.000) 4.518 2.805 ( 3.257 -3.132 0.000) 4.518 2.949 ( 3.051 -5.858 -0.000) 6.605 2.949 ( 5.858 -3.051 -0.000) 6.605 3.054 ( 0.772 -3.458 0.000) 3.543 3.054 ( 3.458 -0.772 0.000) 3.543 3.148 ( -2.800 1.533 0.000) 3.192 3.148 ( -1.533 2.800 0.000) 3.192 3.233 ( -0.527 -3.490 -0.000) 3.529 3.233 ( 3.490 0.527 0.000) 3.529 3.417 ( -2.165 -1.070 0.000) 2.416 3.417 ( 1.070 2.165 0.000) 2.416 3.485 ( -0.155 -4.747 -0.000) 4.749 3.485 ( 4.747 0.155 0.000) 4.749 3.686 ( -1.104 -1.111 0.000) 1.566 3.686 ( 1.111 1.104 0.000) 1.566 3.780 ( -2.601 0.965 0.000) 2.775 3.780 ( -0.965 2.601 0.000) 2.775 3.933 ( -1.578 1.419 0.000) 2.123 3.933 ( -1.419 1.578 0.000) 2.123 4.070 ( -0.390 -0.929 0.000) 1.008 4.070 ( 0.929 0.390 0.000) 1.008 4.178 ( -1.346 -4.199 -0.000) 4.410 4.178 ( 4.199 1.346 0.000) 4.410 4.341 ( -3.531 1.121 0.000) 3.705 4.341 ( -1.121 3.531 0.000) 3.705 4.414 ( -1.035 0.554 0.000) 1.173 4.414 ( -0.554 1.035 0.000) 1.173 4.762 ( 0.018 -1.412 -0.000) 1.412 4.762 ( 1.412 -0.018 0.000) 1.412 4.902 ( -1.866 -0.458 0.000) 1.921 4.902 ( 0.458 1.866 0.000) 1.921 5.180 ( -1.519 1.013 0.000) 1.826 5.180 ( -1.013 1.519 0.000) 1.826 5.370 ( -5.063 -0.066 -0.000) 5.063 5.370 ( 0.066 5.063 0.000) 5.063 5.460 ( -0.644 -0.177 -0.000) 0.668 5.460 ( 0.177 0.644 0.000) 0.668 5.551 ( -0.259 -1.631 0.000) 1.651 5.551 ( 1.631 0.259 0.000) 1.651 5.753 ( -3.302 -1.911 -0.000) 3.815 5.753 ( 1.911 3.302 0.000) 3.815 5.813 ( -6.531 -0.063 -0.000) 6.531 5.813 ( 0.063 6.531 0.000) 6.531 5.839 ( -1.653 -0.323 0.000) 1.684 5.839 ( 0.323 1.653 0.000) 1.684 5.949 ( -1.756 1.319 0.000) 2.196 5.949 ( -1.319 1.756 0.000) 2.196 6.182 ( -9.519 2.460 0.000) 9.831 6.182 ( -2.460 9.519 0.000) 9.831 6.278 ( -4.859 2.091 0.000) 5.290 6.278 ( -2.091 4.859 0.000) 5.290 6.341 ( -7.012 1.046 0.000) 7.090 6.341 ( -1.046 7.012 0.000) 7.090 6.513 ( -6.122 2.314 0.000) 6.545 6.513 ( -2.314 6.122 0.000) 6.545 6.670 ( -3.790 0.100 0.000) 3.791 6.670 ( -0.100 3.790 0.000) 3.791 6.686 ( 1.000 -2.595 0.000) 2.781 6.686 ( 2.595 -1.000 0.000) 2.781 6.792 ( -1.136 -2.192 0.000) 2.469 6.792 ( 2.192 1.136 0.000) 2.469 6.934 ( -0.477 -4.335 -0.000) 4.361 6.934 ( 4.335 0.477 0.000) 4.361 6.996 ( 2.683 -3.798 0.000) 4.650 6.996 ( 3.798 -2.683 0.000) 4.650 7.219 ( 1.253 -4.730 0.000) 4.893 7.219 ( 4.730 -1.253 0.000) 4.893 7.273 ( 2.946 -7.252 0.000) 7.827 7.273 ( 7.252 -2.946 0.000) 7.827 7.461 ( -0.998 -6.767 -0.000) 6.840 7.461 ( 6.767 0.998 0.000) 6.840 7.528 ( 1.985 -8.391 -0.000) 8.622 7.528 ( 8.391 -1.985 0.000) 8.622 7.726 ( -0.930 -1.715 0.000) 1.951 7.726 ( 1.715 0.930 0.000) 1.951 7.861 ( 1.273 -2.107 0.000) 2.462 7.861 ( 2.107 -1.273 0.000) 2.462 7.924 ( 2.669 -3.172 0.000) 4.146 7.924 ( 3.172 -2.669 0.000) 4.146 8.166 ( -0.840 -1.660 0.000) 1.860 8.166 ( 1.660 0.840 0.000) 1.860 8.323 ( -2.269 -0.868 0.000) 2.429 8.323 ( 0.868 2.269 0.000) 2.429 8.386 ( -0.442 -1.004 0.000) 1.097 8.386 ( 1.004 0.442 0.000) 1.097 8.563 ( -5.002 3.316 0.000) 6.001 8.563 ( -3.316 5.002 0.000) 6.001 8.615 ( -4.034 1.130 0.000) 4.189 8.615 ( -1.130 4.034 0.000) 4.189 8.744 ( -4.810 -0.578 -0.000) 4.844 8.744 ( 0.578 4.810 0.000) 4.844 8.847 ( -2.638 -0.259 0.000) 2.651 8.847 ( 0.259 2.638 0.000) 2.651 8.946 ( 1.568 -1.704 0.000) 2.315 8.946 ( 1.704 -1.568 0.000) 2.315 9.026 ( 2.360 -2.958 0.000) 3.784 9.026 ( 2.958 -2.360 0.000) 3.784 9.325 ( -4.128 3.026 0.000) 5.118 9.325 ( -3.026 4.128 0.000) 5.118 ======================= Grid point 78 (25/26) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 5.776 -0.000 0.000) 5.776 1.144 ( 6.549 -0.000 0.000) 6.549 1.144 ( 11.050 -0.000 0.000) 11.050 1.228 ( 12.943 -0.000 0.000) 12.943 1.955 ( -8.307 0.000 -0.000) 8.307 2.038 ( 5.704 -0.000 0.000) 5.704 2.097 ( 13.752 -0.000 0.000) 13.752 2.155 ( -0.908 0.000 -0.000) 0.908 2.162 ( 2.816 -0.000 0.000) 2.816 2.278 ( -1.113 0.000 -0.000) 1.113 2.364 ( -7.002 0.000 -0.000) 7.002 2.399 ( 4.928 -0.000 0.000) 4.928 2.417 ( -2.416 0.000 -0.000) 2.416 2.495 ( -7.102 0.000 -0.000) 7.102 2.562 ( 5.169 -0.000 0.000) 5.169 2.576 ( -1.885 0.000 -0.000) 1.885 2.655 ( -2.512 0.000 -0.000) 2.512 2.680 ( -1.374 0.000 -0.000) 1.374 2.690 ( -2.075 0.000 -0.000) 2.075 2.756 ( 8.132 -0.000 0.000) 8.132 2.802 ( 5.419 -0.000 0.000) 5.419 2.819 ( 2.441 -0.000 0.000) 2.441 2.861 ( 8.592 -0.000 0.000) 8.592 2.873 ( 4.577 -0.000 0.000) 4.577 3.025 ( -2.698 0.000 -0.000) 2.698 3.052 ( 1.666 -0.000 0.000) 1.666 3.158 ( -1.020 0.000 -0.000) 1.020 3.191 ( -2.262 0.000 -0.000) 2.262 3.195 ( -1.439 0.000 -0.000) 1.439 3.241 ( 3.308 -0.000 0.000) 3.308 3.399 ( -0.508 0.000 -0.000) 0.508 3.410 ( -1.026 0.000 -0.000) 1.026 3.464 ( 2.683 -0.000 0.000) 2.683 3.486 ( 4.924 -0.000 0.000) 4.924 3.652 ( -3.956 0.000 -0.000) 3.956 3.728 ( 0.299 -0.000 0.000) 0.299 3.761 ( -3.913 0.000 -0.000) 3.913 3.809 ( -0.803 0.000 -0.000) 0.803 3.945 ( -2.657 0.000 -0.000) 2.657 3.987 ( -2.415 0.000 -0.000) 2.415 4.020 ( -1.022 0.000 -0.000) 1.022 4.093 ( 2.807 -0.000 0.000) 2.807 4.125 ( -1.109 0.000 -0.000) 1.109 4.198 ( 5.050 -0.000 0.000) 5.050 4.344 ( -4.047 0.000 -0.000) 4.047 4.389 ( -0.227 0.000 -0.000) 0.227 4.402 ( -3.087 0.000 -0.000) 3.087 4.436 ( 0.282 -0.000 0.000) 0.282 4.740 ( 0.826 -0.000 0.000) 0.826 4.763 ( 1.964 -0.000 0.000) 1.964 4.894 ( -2.959 0.000 -0.000) 2.959 4.922 ( -0.297 0.000 -0.000) 0.297 5.189 ( -0.568 0.000 -0.000) 0.568 5.209 ( 0.841 -0.000 0.000) 0.841 5.367 ( -4.262 0.000 -0.000) 4.262 5.433 ( 0.953 -0.000 0.000) 0.953 5.458 ( -0.480 0.000 -0.000) 0.480 5.469 ( 0.263 -0.000 0.000) 0.263 5.521 ( -1.085 0.000 -0.000) 1.085 5.557 ( 1.679 -0.000 0.000) 1.679 5.716 ( -4.168 0.000 -0.000) 4.168 5.795 ( -4.383 0.000 -0.000) 4.383 5.801 ( -0.034 0.000 -0.000) 0.034 5.836 ( 0.657 -0.000 0.000) 0.657 5.842 ( -1.307 0.000 -0.000) 1.307 5.893 ( 0.867 -0.000 0.000) 0.867 5.962 ( -2.916 0.000 -0.000) 2.916 6.003 ( -1.316 0.000 -0.000) 1.316 6.212 ( -10.350 0.000 -0.000) 10.350 6.283 ( -3.204 0.000 -0.000) 3.204 6.306 ( -0.950 0.000 -0.000) 0.950 6.327 ( -7.194 0.000 -0.000) 7.194 6.398 ( -3.429 0.000 -0.000) 3.429 6.399 ( -2.802 0.000 -0.000) 2.802 6.533 ( -5.249 0.000 -0.000) 5.249 6.620 ( -2.801 0.000 -0.000) 2.801 6.648 ( -0.333 0.000 -0.000) 0.333 6.669 ( 3.639 -0.000 0.000) 3.639 6.694 ( -0.968 0.000 -0.000) 0.968 6.695 ( -3.619 0.000 -0.000) 3.619 6.785 ( 1.023 -0.000 0.000) 1.023 6.813 ( -2.825 0.000 -0.000) 2.825 6.841 ( 2.334 -0.000 0.000) 2.334 6.931 ( 2.483 -0.000 0.000) 2.483 6.951 ( 2.466 -0.000 0.000) 2.466 6.966 ( 3.731 -0.000 0.000) 3.731 7.138 ( 5.334 -0.000 0.000) 5.334 7.153 ( 0.836 -0.000 0.000) 0.836 7.239 ( 9.070 -0.000 0.000) 9.070 7.273 ( 5.769 -0.000 0.000) 5.769 7.374 ( -1.555 0.000 -0.000) 1.555 7.435 ( 1.279 -0.000 0.000) 1.279 7.479 ( 6.193 -0.000 0.000) 6.193 7.503 ( 8.071 -0.000 0.000) 8.071 7.677 ( -3.050 0.000 -0.000) 3.050 7.760 ( -1.206 0.000 -0.000) 1.206 7.839 ( 6.781 -0.000 0.000) 6.781 7.866 ( -0.519 0.000 -0.000) 0.519 7.871 ( 4.320 -0.000 0.000) 4.320 7.896 ( 2.374 -0.000 0.000) 2.374 8.137 ( -0.548 0.000 -0.000) 0.548 8.178 ( 3.010 -0.000 0.000) 3.010 8.290 ( -3.907 0.000 -0.000) 3.907 8.327 ( 1.326 -0.000 0.000) 1.326 8.392 ( 1.853 -0.000 0.000) 1.853 8.405 ( 0.486 -0.000 0.000) 0.486 8.599 ( -6.813 0.000 -0.000) 6.813 8.612 ( -3.676 0.000 -0.000) 3.676 8.656 ( -1.716 0.000 -0.000) 1.716 8.693 ( -4.059 0.000 -0.000) 4.059 8.705 ( -7.275 0.000 -0.000) 7.275 8.743 ( -0.775 0.000 -0.000) 0.775 8.854 ( -0.592 0.000 -0.000) 0.592 8.899 ( -0.563 0.000 -0.000) 0.563 8.909 ( 6.313 -0.000 0.000) 6.313 8.950 ( 2.107 -0.000 0.000) 2.107 8.982 ( 2.755 -0.000 0.000) 2.755 9.005 ( 3.837 -0.000 0.000) 3.837 9.355 ( -5.353 0.000 -0.000) 5.353 9.377 ( -3.579 0.000 -0.000) 3.579 ======================= Grid point 96 (26/26) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 0.000 -0.000) 0.000 1.027 ( 0.000 0.000 -0.000) 0.000 1.073 ( -0.000 -0.000 0.000) 0.000 1.073 ( -0.000 -0.000 0.000) 0.000 1.937 ( 0.000 0.000 -41.902) 41.902 1.937 ( -0.000 -0.000 41.902) 41.902 2.136 ( 0.000 0.000 -0.848) 0.848 2.136 ( -0.000 -0.000 0.848) 0.848 2.159 ( -0.000 -0.000 0.000) 0.000 2.159 ( -0.000 -0.000 0.000) 0.000 2.471 ( 0.000 0.000 -3.326) 3.326 2.471 ( -0.000 -0.000 3.326) 3.326 2.488 ( -0.000 -0.000 0.000) 0.000 2.488 ( -0.000 -0.000 0.000) 0.000 2.594 ( -0.000 -0.000 0.000) 0.000 2.594 ( -0.000 -0.000 0.000) 0.000 2.614 ( 0.000 0.000 -2.433) 2.433 2.614 ( -0.000 -0.000 2.433) 2.433 2.705 ( 0.000 0.000 -3.789) 3.789 2.705 ( -0.000 -0.000 3.789) 3.789 2.763 ( -0.000 -0.000 0.000) 0.000 2.763 ( -0.000 -0.000 0.000) 0.000 2.798 ( -0.000 -0.000 0.000) 0.000 2.798 ( -0.000 -0.000 0.000) 0.000 3.058 ( 0.000 0.000 -8.758) 8.758 3.058 ( -0.000 -0.000 8.758) 8.758 3.171 ( -0.000 -0.000 0.000) 0.000 3.171 ( -0.000 -0.000 0.000) 0.000 3.230 ( 0.000 0.000 -2.275) 2.275 3.230 ( -0.000 -0.000 2.275) 2.275 3.403 ( -0.000 -0.000 0.000) 0.000 3.403 ( -0.000 -0.000 0.000) 0.000 3.432 ( -0.000 -0.000 0.000) 0.000 3.432 ( -0.000 -0.000 0.000) 0.000 3.720 ( 0.000 0.000 -1.444) 1.444 3.720 ( -0.000 -0.000 1.444) 1.444 3.793 ( -0.000 -0.000 0.000) 0.000 3.793 ( -0.000 -0.000 0.000) 0.000 4.012 ( -0.000 -0.000 0.000) 0.000 4.012 ( -0.000 -0.000 0.000) 0.000 4.034 ( 0.000 0.000 -7.151) 7.151 4.034 ( -0.000 -0.000 7.151) 7.151 4.143 ( 0.000 0.000 -1.659) 1.659 4.143 ( -0.000 -0.000 1.659) 1.659 4.386 ( -0.000 -0.000 0.000) 0.000 4.386 ( -0.000 -0.000 0.000) 0.000 4.433 ( 0.000 0.000 -8.033) 8.033 4.433 ( -0.000 -0.000 8.033) 8.033 4.731 ( -0.000 -0.000 0.000) 0.000 4.731 ( -0.000 -0.000 0.000) 0.000 4.925 ( -0.000 -0.000 0.000) 0.000 4.925 ( -0.000 -0.000 0.000) 0.000 5.202 ( 0.000 0.000 -2.768) 2.768 5.202 ( -0.000 -0.000 2.768) 2.768 5.420 ( -0.000 -0.000 0.000) 0.000 5.420 ( -0.000 -0.000 0.000) 0.000 5.467 ( 0.000 0.000 -0.879) 0.879 5.467 ( -0.000 -0.000 0.879) 0.879 5.530 ( -0.000 -0.000 0.000) 0.000 5.530 ( -0.000 -0.000 0.000) 0.000 5.771 ( 0.000 0.000 -3.754) 3.754 5.771 ( -0.000 -0.000 3.754) 3.754 5.820 ( -0.000 -0.000 0.000) 0.000 5.820 ( -0.000 -0.000 0.000) 0.000 5.887 ( -0.000 -0.000 0.000) 0.000 5.887 ( -0.000 -0.000 0.000) 0.000 6.019 ( -0.000 -0.000 0.000) 0.000 6.019 ( -0.000 -0.000 0.000) 0.000 6.318 ( -0.000 -0.000 0.000) 0.000 6.318 ( -0.000 -0.000 0.000) 0.000 6.380 ( -0.000 -0.000 0.000) 0.000 6.380 ( -0.000 -0.000 0.000) 0.000 6.431 ( 0.000 0.000 -1.337) 1.337 6.431 ( -0.000 -0.000 1.337) 1.337 6.590 ( 0.000 0.000 -5.873) 5.873 6.590 ( -0.000 -0.000 5.873) 5.873 6.666 ( -0.000 -0.000 0.000) 0.000 6.666 ( -0.000 -0.000 0.000) 0.000 6.740 ( 0.000 0.000 -0.094) 0.094 6.740 ( -0.000 -0.000 0.094) 0.094 6.803 ( -0.000 -0.000 0.000) 0.000 6.803 ( -0.000 -0.000 0.000) 0.000 6.879 ( 0.000 0.000 -1.500) 1.500 6.879 ( -0.000 -0.000 1.500) 1.500 6.906 ( -0.000 -0.000 0.000) 0.000 6.906 ( -0.000 -0.000 0.000) 0.000 7.062 ( 0.000 0.000 -2.863) 2.863 7.062 ( -0.000 -0.000 2.863) 2.863 7.209 ( 0.000 0.000 -0.977) 0.977 7.209 ( -0.000 -0.000 0.977) 0.977 7.399 ( -0.000 -0.000 0.000) 0.000 7.399 ( -0.000 -0.000 0.000) 0.000 7.417 ( -0.000 -0.000 0.000) 0.000 7.417 ( -0.000 -0.000 0.000) 0.000 7.757 ( 0.000 0.000 -0.023) 0.023 7.757 ( -0.000 -0.000 0.023) 0.023 7.787 ( -0.000 -0.000 0.000) 0.000 7.787 ( -0.000 -0.000 0.000) 0.000 7.868 ( 0.000 0.000 -6.022) 6.022 7.868 ( -0.000 -0.000 6.022) 6.022 8.135 ( 0.000 0.000 -0.728) 0.728 8.135 ( -0.000 -0.000 0.728) 0.728 8.304 ( 0.000 0.000 -8.163) 8.163 8.304 ( -0.000 -0.000 8.163) 8.163 8.400 ( 0.000 0.000 -4.564) 4.564 8.400 ( -0.000 -0.000 4.564) 4.564 8.670 ( -0.000 -0.000 0.000) 0.000 8.670 ( -0.000 -0.000 0.000) 0.000 8.725 ( -0.000 -0.000 0.000) 0.000 8.725 ( -0.000 -0.000 0.000) 0.000 8.758 ( 0.000 0.000 -0.490) 0.490 8.758 ( -0.000 -0.000 0.490) 0.490 8.826 ( 0.000 0.000 -0.241) 0.241 8.826 ( -0.000 -0.000 0.241) 0.241 8.927 ( 0.000 0.000 -1.504) 1.504 8.927 ( -0.000 -0.000 1.504) 1.504 8.953 ( -0.000 -0.000 0.000) 0.000 8.953 ( -0.000 -0.000 0.000) 0.000 9.417 ( 0.000 0.000 -2.324) 2.324 9.417 ( -0.000 -0.000 2.324) 2.324 =================== 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 3/17280 10.0 691.243 691.243 527.393 -0.000 -0.000 0.000 3/17280 20.0 123.223 123.223 93.045 -0.000 -0.000 0.000 3/17280 30.0 45.074 45.074 34.673 -0.000 -0.000 0.000 3/17280 40.0 23.326 23.326 18.275 -0.000 -0.000 0.000 3/17280 50.0 14.427 14.427 11.467 -0.000 -0.000 0.000 3/17280 60.0 9.955 9.955 7.999 -0.000 -0.000 0.000 3/17280 70.0 7.408 7.408 5.997 -0.000 -0.000 0.000 3/17280 80.0 5.824 5.824 4.737 -0.000 -0.000 0.000 3/17280 90.0 4.770 4.770 3.890 -0.000 -0.000 0.000 3/17280 100.0 4.029 4.029 3.290 -0.000 -0.000 0.000 3/17280 110.0 3.485 3.485 2.847 -0.000 -0.000 0.000 3/17280 120.0 3.071 3.071 2.508 -0.000 -0.000 0.000 3/17280 130.0 2.746 2.746 2.242 -0.000 -0.000 0.000 3/17280 140.0 2.485 2.485 2.027 -0.000 -0.000 0.000 3/17280 150.0 2.271 2.271 1.851 -0.000 -0.000 0.000 3/17280 160.0 2.092 2.092 1.704 -0.000 -0.000 0.000 3/17280 170.0 1.940 1.940 1.579 -0.000 -0.000 0.000 3/17280 180.0 1.810 1.810 1.472 -0.000 -0.000 0.000 3/17280 190.0 1.697 1.697 1.379 -0.000 -0.000 0.000 3/17280 200.0 1.597 1.597 1.297 -0.000 -0.000 0.000 3/17280 210.0 1.509 1.509 1.225 -0.000 -0.000 0.000 3/17280 220.0 1.431 1.431 1.161 -0.000 -0.000 0.000 3/17280 230.0 1.361 1.361 1.103 -0.000 -0.000 0.000 3/17280 240.0 1.297 1.297 1.051 -0.000 -0.000 0.000 3/17280 250.0 1.240 1.240 1.004 -0.000 -0.000 0.000 3/17280 260.0 1.187 1.187 0.961 -0.000 -0.000 0.000 3/17280 270.0 1.139 1.139 0.921 -0.000 -0.000 0.000 3/17280 280.0 1.095 1.095 0.885 -0.000 -0.000 0.000 3/17280 290.0 1.054 1.054 0.852 -0.000 -0.000 0.000 3/17280 300.0 1.016 1.016 0.821 -0.000 -0.000 0.000 3/17280 310.0 0.981 0.981 0.793 -0.000 -0.000 0.000 3/17280 320.0 0.948 0.948 0.766 -0.000 -0.000 0.000 3/17280 330.0 0.918 0.918 0.741 -0.000 -0.000 0.000 3/17280 340.0 0.889 0.889 0.718 -0.000 -0.000 0.000 3/17280 350.0 0.862 0.862 0.696 -0.000 -0.000 0.000 3/17280 360.0 0.837 0.837 0.676 -0.000 -0.000 0.000 3/17280 370.0 0.813 0.813 0.656 -0.000 -0.000 0.000 3/17280 380.0 0.791 0.791 0.638 -0.000 -0.000 0.000 3/17280 390.0 0.770 0.770 0.621 -0.000 -0.000 0.000 3/17280 400.0 0.750 0.750 0.605 -0.000 -0.000 0.000 3/17280 410.0 0.731 0.731 0.589 -0.000 -0.000 0.000 3/17280 420.0 0.713 0.713 0.575 -0.000 -0.000 0.000 3/17280 430.0 0.696 0.696 0.561 -0.000 -0.000 0.000 3/17280 440.0 0.679 0.679 0.547 -0.000 -0.000 0.000 3/17280 450.0 0.664 0.664 0.535 -0.000 -0.000 0.000 3/17280 460.0 0.649 0.649 0.523 -0.000 -0.000 0.000 3/17280 470.0 0.635 0.635 0.511 -0.000 -0.000 0.000 3/17280 480.0 0.621 0.621 0.500 -0.000 -0.000 0.000 3/17280 490.0 0.608 0.608 0.490 -0.000 -0.000 0.000 3/17280 500.0 0.595 0.595 0.480 -0.000 -0.000 0.000 3/17280 510.0 0.583 0.583 0.470 -0.000 -0.000 0.000 3/17280 520.0 0.572 0.572 0.461 -0.000 -0.000 0.000 3/17280 530.0 0.561 0.561 0.452 -0.000 -0.000 0.000 3/17280 540.0 0.550 0.550 0.443 -0.000 -0.000 0.000 3/17280 550.0 0.540 0.540 0.435 -0.000 -0.000 0.000 3/17280 560.0 0.530 0.530 0.427 -0.000 -0.000 0.000 3/17280 570.0 0.521 0.521 0.419 -0.000 -0.000 0.000 3/17280 580.0 0.512 0.512 0.412 -0.000 -0.000 0.000 3/17280 590.0 0.503 0.503 0.405 -0.000 -0.000 0.000 3/17280 600.0 0.494 0.494 0.398 -0.000 -0.000 0.000 3/17280 610.0 0.486 0.486 0.391 -0.000 -0.000 0.000 3/17280 620.0 0.478 0.478 0.385 -0.000 -0.000 0.000 3/17280 630.0 0.470 0.470 0.379 -0.000 -0.000 0.000 3/17280 640.0 0.463 0.463 0.373 -0.000 -0.000 0.000 3/17280 650.0 0.456 0.456 0.367 -0.000 -0.000 0.000 3/17280 660.0 0.449 0.449 0.361 -0.000 -0.000 0.000 3/17280 670.0 0.442 0.442 0.356 -0.000 -0.000 0.000 3/17280 680.0 0.435 0.435 0.350 -0.000 -0.000 0.000 3/17280 690.0 0.429 0.429 0.345 -0.000 -0.000 0.000 3/17280 700.0 0.423 0.423 0.340 -0.000 -0.000 0.000 3/17280 710.0 0.417 0.417 0.335 -0.000 -0.000 0.000 3/17280 720.0 0.411 0.411 0.330 -0.000 -0.000 0.000 3/17280 730.0 0.405 0.405 0.326 -0.000 -0.000 0.000 3/17280 740.0 0.400 0.400 0.321 -0.000 -0.000 0.000 3/17280 750.0 0.394 0.394 0.317 -0.000 -0.000 0.000 3/17280 760.0 0.389 0.389 0.313 -0.000 -0.000 0.000 3/17280 770.0 0.384 0.384 0.309 -0.000 -0.000 0.000 3/17280 780.0 0.379 0.379 0.305 -0.000 -0.000 0.000 3/17280 790.0 0.374 0.374 0.301 -0.000 -0.000 0.000 3/17280 800.0 0.369 0.369 0.297 -0.000 -0.000 0.000 3/17280 810.0 0.365 0.365 0.293 -0.000 -0.000 0.000 3/17280 820.0 0.360 0.360 0.290 -0.000 -0.000 0.000 3/17280 830.0 0.356 0.356 0.286 -0.000 -0.000 0.000 3/17280 840.0 0.352 0.352 0.283 -0.000 -0.000 0.000 3/17280 850.0 0.347 0.347 0.279 -0.000 -0.000 0.000 3/17280 860.0 0.343 0.343 0.276 -0.000 -0.000 0.000 3/17280 870.0 0.339 0.339 0.273 -0.000 -0.000 0.000 3/17280 880.0 0.335 0.335 0.270 -0.000 -0.000 0.000 3/17280 890.0 0.332 0.332 0.267 -0.000 -0.000 0.000 3/17280 900.0 0.328 0.328 0.264 -0.000 -0.000 0.000 3/17280 910.0 0.324 0.324 0.261 -0.000 -0.000 0.000 3/17280 920.0 0.321 0.321 0.258 -0.000 -0.000 0.000 3/17280 930.0 0.317 0.317 0.255 -0.000 -0.000 0.000 3/17280 940.0 0.314 0.314 0.252 -0.000 -0.000 0.000 3/17280 950.0 0.311 0.311 0.250 -0.000 -0.000 0.000 3/17280 960.0 0.307 0.307 0.247 -0.000 -0.000 0.000 3/17280 970.0 0.304 0.304 0.245 -0.000 -0.000 0.000 3/17280 980.0 0.301 0.301 0.242 -0.000 -0.000 0.000 3/17280 990.0 0.298 0.298 0.240 -0.000 -0.000 0.000 3/17280 1000.0 0.295 0.295 0.237 -0.000 -0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m2612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:21:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|