----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:59:34]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.010923130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.010923130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.134442100000001 Atomic positions (fractional): *1 La 0.29109993680556 0.59790134846071 0.62726728829343 138.905 2 La 0.90209865153929 0.79109993680556 0.12726728829343 138.905 *3 La 0.19389081830682 0.89699924678016 0.35175584639876 138.905 4 La 0.40209865153929 0.29109993680556 0.37273271170657 138.905 5 La 0.20890006319444 0.90209865153929 0.87273271170657 138.905 6 La 0.89699924678016 0.80610918169318 0.64824415360124 138.905 *7 La 0.50000000000000 0.00000000000000 0.63662556054266 138.905 8 La 0.30610918169318 0.60300075321984 0.14824415360124 138.905 9 La 0.70890006319444 0.40209865153929 0.62726728829343 138.905 10 La 0.50000000000000 0.00000000000000 0.13662556054266 138.905 11 La 0.09790134846071 0.20890006319444 0.12726728829343 138.905 12 La 0.00000000000000 0.50000000000000 0.36337443945734 138.905 13 La 0.79109993680556 0.09790134846071 0.87273271170657 138.905 14 La 0.10300075321984 0.19389081830682 0.64824415360124 138.905 15 La 0.00000000000000 0.50000000000000 0.86337443945734 138.905 16 La 0.59790134846071 0.70890006319444 0.37273271170657 138.905 17 La 0.39699924678016 0.30610918169318 0.85175584639876 138.905 18 La 0.60300075321984 0.69389081830682 0.85175584639876 138.905 19 La 0.69389081830682 0.39699924678016 0.14824415360124 138.905 20 La 0.80610918169318 0.10300075321984 0.35175584639876 138.905 *21 S 0.89740638142836 0.80275668508226 0.31249681102164 32.065 22 S 0.80275668508226 0.10259361857164 0.68750318897836 32.065 *23 S 0.20067726919980 0.90167744546361 0.17399671685193 32.065 *24 S 0.16928989080754 0.35878557223665 0.50016850468583 32.065 *25 S 0.50000000000000 0.00000000000000 0.31748737782154 32.065 *26 S 0.94493911419370 0.28011578637428 0.49862109608402 32.065 27 S 0.71988421362572 0.94493911419370 0.50137890391598 32.065 28 S 0.78011578637428 0.55506088580630 0.99862109608402 32.065 29 S 0.35878557223665 0.83071010919246 0.49983149531417 32.065 30 S 0.70067726919980 0.40167744546361 0.32600328314807 32.065 31 S 0.40167744546361 0.29932273080020 0.67399671685193 32.065 32 S 0.10259361857164 0.19724331491774 0.31249681102164 32.065 33 S 0.64121442776335 0.16928989080754 0.49983149531417 32.065 34 S 0.90167744546361 0.79932273080020 0.82600328314807 32.065 35 S 0.50000000000000 0.00000000000000 0.81748737782154 32.065 36 S 0.33071010919246 0.14121442776335 0.99983149531417 32.065 37 S 0.30275668508226 0.60259361857164 0.81249681102164 32.065 38 S 0.39740638142836 0.30275668508226 0.18750318897836 32.065 39 S 0.55506088580630 0.21988421362572 0.00137890391598 32.065 40 S 0.05506088580630 0.71988421362572 0.49862109608402 32.065 41 S 0.66928989080754 0.85878557223665 0.99983149531417 32.065 42 S 0.79932273080020 0.09832255453639 0.17399671685193 32.065 *43 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 44 S 0.83071010919246 0.64121442776335 0.50016850468583 32.065 45 S 0.00000000000000 0.50000000000000 0.18251262217846 32.065 46 S 0.21988421362572 0.44493911419369 0.99862109608402 32.065 47 S 0.28011578637428 0.05506088580630 0.50137890391598 32.065 48 S 0.60259361857164 0.69724331491774 0.18750318897836 32.065 49 S 0.14121442776335 0.66928989080754 0.00016850468583 32.065 50 S 0.69724331491774 0.39740638142836 0.81249681102164 32.065 51 S 0.44493911419369 0.78011578637428 0.00137890391598 32.065 52 S 0.19724331491774 0.89740638142836 0.68750318897836 32.065 53 S 0.59832255453639 0.70067726919980 0.67399671685193 32.065 54 S 0.09832255453639 0.20067726919980 0.82600328314807 32.065 55 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 56 S 0.00000000000000 0.50000000000000 0.68251262217846 32.065 57 S 0.85878557223665 0.33071010919246 0.00016850468583 32.065 58 S 0.29932273080020 0.59832255453639 0.32600328314807 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.010923130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.010923130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.134442100000001 Atomic positions (fractional): *1 La 0.29109993680556 0.59790134846071 0.62726728829343 138.905 > 1 2 La 0.90209865153929 0.79109993680556 0.12726728829343 138.905 > 2 *3 La 0.19389081830682 0.89699924678016 0.35175584639876 138.905 > 3 4 La 0.40209865153929 0.29109993680556 0.37273271170657 138.905 > 4 5 La 0.20890006319444 0.90209865153929 0.87273271170657 138.905 > 5 6 La 0.89699924678016 0.80610918169318 0.64824415360124 138.905 > 6 *7 La 0.50000000000000 0.00000000000000 0.63662556054266 138.905 > 7 8 La 0.30610918169318 0.60300075321984 0.14824415360124 138.905 > 8 9 La 0.70890006319444 0.40209865153929 0.62726728829343 138.905 > 9 10 La 0.50000000000000 0.00000000000000 0.13662556054266 138.905 > 10 11 La 0.09790134846071 0.20890006319444 0.12726728829343 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.36337443945734 138.905 > 12 13 La 0.79109993680556 0.09790134846071 0.87273271170657 138.905 > 13 14 La 0.10300075321984 0.19389081830682 0.64824415360124 138.905 > 14 15 La 0.00000000000000 0.50000000000000 0.86337443945734 138.905 > 15 16 La 0.59790134846071 0.70890006319444 0.37273271170657 138.905 > 16 17 La 0.39699924678016 0.30610918169318 0.85175584639876 138.905 > 17 18 La 0.60300075321984 0.69389081830682 0.85175584639876 138.905 > 18 19 La 0.69389081830682 0.39699924678016 0.14824415360124 138.905 > 19 20 La 0.80610918169318 0.10300075321984 0.35175584639876 138.905 > 20 *21 S 0.89740638142836 0.80275668508226 0.31249681102164 32.065 > 21 22 S 0.80275668508226 0.10259361857164 0.68750318897836 32.065 > 22 *23 S 0.20067726919980 0.90167744546361 0.17399671685193 32.065 > 23 *24 S 0.16928989080754 0.35878557223665 0.50016850468583 32.065 > 24 *25 S 0.50000000000000 0.00000000000000 0.31748737782154 32.065 > 25 *26 S 0.94493911419370 0.28011578637428 0.49862109608402 32.065 > 26 27 S 0.71988421362572 0.94493911419370 0.50137890391598 32.065 > 27 28 S 0.78011578637428 0.55506088580630 0.99862109608402 32.065 > 28 29 S 0.35878557223665 0.83071010919246 0.49983149531417 32.065 > 29 30 S 0.70067726919980 0.40167744546361 0.32600328314807 32.065 > 30 31 S 0.40167744546361 0.29932273080020 0.67399671685193 32.065 > 31 32 S 0.10259361857164 0.19724331491774 0.31249681102164 32.065 > 32 33 S 0.64121442776335 0.16928989080754 0.49983149531417 32.065 > 33 34 S 0.90167744546361 0.79932273080020 0.82600328314807 32.065 > 34 35 S 0.50000000000000 0.00000000000000 0.81748737782154 32.065 > 35 36 S 0.33071010919246 0.14121442776335 0.99983149531417 32.065 > 36 37 S 0.30275668508226 0.60259361857164 0.81249681102164 32.065 > 37 38 S 0.39740638142836 0.30275668508226 0.18750318897836 32.065 > 38 39 S 0.55506088580630 0.21988421362572 0.00137890391598 32.065 > 39 40 S 0.05506088580630 0.71988421362572 0.49862109608402 32.065 > 40 41 S 0.66928989080754 0.85878557223665 0.99983149531417 32.065 > 41 42 S 0.79932273080020 0.09832255453639 0.17399671685193 32.065 > 42 *43 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 43 44 S 0.83071010919246 0.64121442776335 0.50016850468583 32.065 > 44 45 S 0.00000000000000 0.50000000000000 0.18251262217846 32.065 > 45 46 S 0.21988421362572 0.44493911419369 0.99862109608402 32.065 > 46 47 S 0.28011578637428 0.05506088580630 0.50137890391598 32.065 > 47 48 S 0.60259361857164 0.69724331491774 0.18750318897836 32.065 > 48 49 S 0.14121442776335 0.66928989080754 0.00016850468583 32.065 > 49 50 S 0.69724331491774 0.39740638142836 0.81249681102164 32.065 > 50 51 S 0.44493911419369 0.78011578637428 0.00137890391598 32.065 > 51 52 S 0.19724331491774 0.89740638142836 0.68750318897836 32.065 > 52 53 S 0.59832255453639 0.70067726919980 0.67399671685193 32.065 > 53 54 S 0.09832255453639 0.20067726919980 0.82600328314807 32.065 > 54 55 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 55 56 S 0.00000000000000 0.50000000000000 0.68251262217846 32.065 > 56 57 S 0.85878557223665 0.33071010919246 0.00016850468583 32.065 > 57 58 S 0.29932273080020 0.59832255453639 0.32600328314807 32.065 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.010923130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.010923130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.134442100000001 Atomic positions (fractional): *1 La 0.29109993680556 0.59790134846071 0.62726728829343 138.905 > 1 2 La 0.90209865153929 0.79109993680556 0.12726728829343 138.905 > 2 *3 La 0.19389081830682 0.89699924678016 0.35175584639876 138.905 > 3 4 La 0.40209865153929 0.29109993680556 0.37273271170657 138.905 > 4 5 La 0.20890006319444 0.90209865153929 0.87273271170657 138.905 > 5 6 La 0.89699924678016 0.80610918169318 0.64824415360124 138.905 > 6 *7 La 0.50000000000000 0.00000000000000 0.63662556054266 138.905 > 7 8 La 0.30610918169318 0.60300075321984 0.14824415360124 138.905 > 8 9 La 0.70890006319444 0.40209865153929 0.62726728829343 138.905 > 9 10 La 0.50000000000000 0.00000000000000 0.13662556054266 138.905 > 10 11 La 0.09790134846071 0.20890006319444 0.12726728829343 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.36337443945734 138.905 > 12 13 La 0.79109993680556 0.09790134846071 0.87273271170657 138.905 > 13 14 La 0.10300075321984 0.19389081830682 0.64824415360124 138.905 > 14 15 La 0.00000000000000 0.50000000000000 0.86337443945734 138.905 > 15 16 La 0.59790134846071 0.70890006319444 0.37273271170657 138.905 > 16 17 La 0.39699924678016 0.30610918169318 0.85175584639876 138.905 > 17 18 La 0.60300075321984 0.69389081830682 0.85175584639876 138.905 > 18 19 La 0.69389081830682 0.39699924678016 0.14824415360124 138.905 > 19 20 La 0.80610918169318 0.10300075321984 0.35175584639876 138.905 > 20 *21 S 0.89740638142836 0.80275668508226 0.31249681102164 32.065 > 21 22 S 0.80275668508226 0.10259361857164 0.68750318897836 32.065 > 22 *23 S 0.20067726919980 0.90167744546361 0.17399671685193 32.065 > 23 *24 S 0.16928989080754 0.35878557223665 0.50016850468583 32.065 > 24 *25 S 0.50000000000000 0.00000000000000 0.31748737782154 32.065 > 25 *26 S 0.94493911419370 0.28011578637428 0.49862109608402 32.065 > 26 27 S 0.71988421362572 0.94493911419370 0.50137890391598 32.065 > 27 28 S 0.78011578637428 0.55506088580630 0.99862109608402 32.065 > 28 29 S 0.35878557223665 0.83071010919246 0.49983149531417 32.065 > 29 30 S 0.70067726919980 0.40167744546361 0.32600328314807 32.065 > 30 31 S 0.40167744546361 0.29932273080020 0.67399671685193 32.065 > 31 32 S 0.10259361857164 0.19724331491774 0.31249681102164 32.065 > 32 33 S 0.64121442776335 0.16928989080754 0.49983149531417 32.065 > 33 34 S 0.90167744546361 0.79932273080020 0.82600328314807 32.065 > 34 35 S 0.50000000000000 0.00000000000000 0.81748737782154 32.065 > 35 36 S 0.33071010919246 0.14121442776335 0.99983149531417 32.065 > 36 37 S 0.30275668508226 0.60259361857164 0.81249681102164 32.065 > 37 38 S 0.39740638142836 0.30275668508226 0.18750318897836 32.065 > 38 39 S 0.55506088580630 0.21988421362572 0.00137890391598 32.065 > 39 40 S 0.05506088580630 0.71988421362572 0.49862109608402 32.065 > 40 41 S 0.66928989080754 0.85878557223665 0.99983149531417 32.065 > 41 42 S 0.79932273080020 0.09832255453639 0.17399671685193 32.065 > 42 *43 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 43 44 S 0.83071010919246 0.64121442776335 0.50016850468583 32.065 > 44 45 S 0.00000000000000 0.50000000000000 0.18251262217846 32.065 > 45 46 S 0.21988421362572 0.44493911419369 0.99862109608402 32.065 > 46 47 S 0.28011578637428 0.05506088580630 0.50137890391598 32.065 > 47 48 S 0.60259361857164 0.69724331491774 0.18750318897836 32.065 > 48 49 S 0.14121442776335 0.66928989080754 0.00016850468583 32.065 > 49 50 S 0.69724331491774 0.39740638142836 0.81249681102164 32.065 > 50 51 S 0.44493911419369 0.78011578637428 0.00137890391598 32.065 > 51 52 S 0.19724331491774 0.89740638142836 0.68750318897836 32.065 > 52 53 S 0.59832255453639 0.70067726919980 0.67399671685193 32.065 > 53 54 S 0.09832255453639 0.20067726919980 0.82600328314807 32.065 > 54 55 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 55 56 S 0.00000000000000 0.50000000000000 0.68251262217846 32.065 > 56 57 S 0.85878557223665 0.33071010919246 0.00016850468583 32.065 > 57 58 S 0.29932273080020 0.59832255453639 0.32600328314807 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2841868 0.0000098 0.0000000 -0.0000098 9.2841868 0.0000000 0.0000000 0.0000000 8.1184151 -------------------------- Born effective charges -------------------------- 1 La 4.2412256 -0.2353313 0.1957771 0.1450633 4.3261866 0.0335713 -0.1624733 -0.0324109 3.9488073 2 La 4.3261866 -0.1450633 -0.0335713 0.2353313 4.2412256 0.1957771 0.0324109 -0.1624733 3.9488073 3 La 3.9557066 0.3593351 0.1349889 0.1743354 3.9725626 -0.1243016 0.4721176 -0.0873563 4.3358147 4 La 4.3261866 -0.1450633 0.0335713 0.2353313 4.2412256 -0.1957771 -0.0324109 0.1624733 3.9488073 5 La 4.2412256 -0.2353313 0.1957771 0.1450633 4.3261866 0.0335713 -0.1624733 -0.0324109 3.9488073 6 La 3.9725626 -0.1743354 0.1243016 -0.3593351 3.9557066 0.1349889 0.0873563 0.4721176 4.3358147 7 La 4.3595731 0.2645683 0.0000000 0.1479676 3.6049113 0.0000000 0.0000000 0.0000000 4.3520975 8 La 3.9557066 0.3593351 0.1349889 0.1743354 3.9725626 -0.1243016 0.4721176 -0.0873563 4.3358147 9 La 4.2412256 -0.2353313 -0.1957771 0.1450633 4.3261866 -0.0335713 0.1624733 0.0324109 3.9488073 10 La 3.6049113 -0.1479676 0.0000000 -0.2645683 4.3595731 0.0000000 0.0000000 0.0000000 4.3520975 11 La 4.3261866 -0.1450633 0.0335713 0.2353313 4.2412256 -0.1957771 -0.0324109 0.1624733 3.9488073 12 La 3.6049113 -0.1479676 0.0000000 -0.2645683 4.3595731 0.0000000 0.0000000 0.0000000 4.3520975 13 La 4.2412256 -0.2353313 -0.1957771 0.1450633 4.3261866 -0.0335713 0.1624733 0.0324109 3.9488073 14 La 3.9725626 -0.1743354 -0.1243016 -0.3593351 3.9557066 -0.1349889 -0.0873563 -0.4721176 4.3358147 15 La 4.3595731 0.2645683 0.0000000 0.1479676 3.6049113 0.0000000 0.0000000 0.0000000 4.3520975 16 La 4.3261866 -0.1450633 -0.0335713 0.2353313 4.2412256 0.1957771 0.0324109 -0.1624733 3.9488073 17 La 3.9725626 -0.1743354 -0.1243016 -0.3593351 3.9557066 -0.1349889 -0.0873563 -0.4721176 4.3358147 18 La 3.9725626 -0.1743354 0.1243016 -0.3593351 3.9557066 0.1349889 0.0873563 0.4721176 4.3358147 19 La 3.9557066 0.3593351 -0.1349889 0.1743354 3.9725626 0.1243016 -0.4721176 0.0873563 4.3358147 20 La 3.9557066 0.3593351 -0.1349889 0.1743354 3.9725626 0.1243016 -0.4721176 0.0873563 4.3358147 21 S -2.9395068 0.0361228 0.0654491 0.0709491 -2.9315309 -0.1428713 0.0408198 0.0288932 -2.1599419 22 S -2.9315309 -0.0709491 0.1428713 -0.0361228 -2.9395068 0.0654491 -0.0288932 0.0408198 -2.1599419 23 S -2.9912751 0.0261285 0.1393209 -0.0634113 -3.0732881 0.0590646 0.0279334 0.0135628 -2.2881922 24 S -1.3037843 0.6419901 0.0647900 0.1192907 -2.0098288 0.4130943 0.1082497 0.3265318 -1.9692921 25 S -2.9379754 -0.1634040 0.0000000 -0.0933977 -2.9363842 0.0000000 0.0000000 0.0000000 -2.2694442 26 S 0.6863055 0.4647425 -0.2539486 0.8729218 -1.2001239 0.1814334 -0.2136925 0.1512622 -2.2033434 27 S -1.2001239 -0.8729218 0.1814334 -0.4647425 0.6863055 0.2539486 0.1512622 0.2136925 -2.2033434 28 S -1.2001239 -0.8729218 0.1814334 -0.4647425 0.6863055 0.2539486 0.1512622 0.2136925 -2.2033434 29 S -2.0098288 -0.1192907 -0.4130943 -0.6419901 -1.3037843 0.0647900 -0.3265318 0.1082497 -1.9692921 30 S -2.9912751 0.0261285 -0.1393209 -0.0634113 -3.0732881 -0.0590646 -0.0279334 -0.0135628 -2.2881922 31 S -3.0732881 0.0634113 0.0590646 -0.0261285 -2.9912751 -0.1393209 0.0135628 -0.0279334 -2.2881922 32 S -2.9395068 0.0361228 -0.0654491 0.0709491 -2.9315309 0.1428713 -0.0408198 -0.0288932 -2.1599419 33 S -2.0098288 -0.1192907 0.4130943 -0.6419901 -1.3037843 -0.0647900 0.3265318 -0.1082497 -1.9692921 34 S -3.0732881 0.0634113 -0.0590646 -0.0261285 -2.9912751 0.1393209 -0.0135628 0.0279334 -2.2881922 35 S -2.9363842 0.0933977 0.0000000 0.1634040 -2.9379754 0.0000000 0.0000000 0.0000000 -2.2694442 36 S -1.3037843 0.6419901 0.0647900 0.1192907 -2.0098288 0.4130943 0.1082497 0.3265318 -1.9692921 37 S -2.9315309 -0.0709491 -0.1428713 -0.0361228 -2.9395068 -0.0654491 0.0288932 -0.0408198 -2.1599419 38 S -2.9395068 0.0361228 -0.0654491 0.0709491 -2.9315309 0.1428713 -0.0408198 -0.0288932 -2.1599419 39 S 0.6863055 0.4647425 -0.2539486 0.8729218 -1.2001239 0.1814334 -0.2136925 0.1512622 -2.2033434 40 S 0.6863055 0.4647425 0.2539486 0.8729218 -1.2001239 -0.1814334 0.2136925 -0.1512622 -2.2033434 41 S -1.3037843 0.6419901 -0.0647900 0.1192907 -2.0098288 -0.4130943 -0.1082497 -0.3265318 -1.9692921 42 S -2.9912751 0.0261285 -0.1393209 -0.0634113 -3.0732881 -0.0590646 -0.0279334 -0.0135628 -2.2881922 43 S -3.5554233 0.0057280 0.0000000 -0.0057280 -3.5554233 0.0000000 0.0000000 0.0000000 -2.8207161 44 S -1.3037843 0.6419901 -0.0647900 0.1192907 -2.0098288 -0.4130943 -0.1082497 -0.3265318 -1.9692921 45 S -2.9379754 -0.1634040 0.0000000 -0.0933977 -2.9363842 0.0000000 0.0000000 0.0000000 -2.2694442 46 S -1.2001239 -0.8729218 -0.1814334 -0.4647425 0.6863055 -0.2539486 -0.1512622 -0.2136925 -2.2033434 47 S -1.2001239 -0.8729218 -0.1814334 -0.4647425 0.6863055 -0.2539486 -0.1512622 -0.2136925 -2.2033434 48 S -2.9395068 0.0361228 0.0654491 0.0709491 -2.9315309 -0.1428713 0.0408198 0.0288932 -2.1599419 49 S -2.0098288 -0.1192907 -0.4130943 -0.6419901 -1.3037843 0.0647900 -0.3265318 0.1082497 -1.9692921 50 S -2.9315309 -0.0709491 0.1428713 -0.0361228 -2.9395068 0.0654491 -0.0288932 0.0408198 -2.1599419 51 S 0.6863055 0.4647425 0.2539486 0.8729218 -1.2001239 -0.1814334 0.2136925 -0.1512622 -2.2033434 52 S -2.9315309 -0.0709491 -0.1428713 -0.0361228 -2.9395068 -0.0654491 0.0288932 -0.0408198 -2.1599419 53 S -3.0732881 0.0634113 -0.0590646 -0.0261285 -2.9912751 0.1393209 -0.0135628 0.0279334 -2.2881922 54 S -3.0732881 0.0634113 0.0590646 -0.0261285 -2.9912751 -0.1393209 0.0135628 -0.0279334 -2.2881922 55 S -3.5554233 0.0057280 0.0000000 -0.0057280 -3.5554233 0.0000000 0.0000000 0.0000000 -2.8207161 56 S -2.9363842 0.0933977 0.0000000 0.1634040 -2.9379754 0.0000000 0.0000000 0.0000000 -2.2694442 57 S -2.0098288 -0.1192907 0.4130943 -0.6419901 -1.3037843 -0.0647900 0.3265318 -0.1082497 -1.9692921 58 S -2.9912751 0.0261285 0.1393209 -0.0634113 -3.0732881 0.0590646 0.0279334 0.0135628 -2.2881922 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 58 / 58 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 880 - Time: 1.678 Solver_block: 200 / 880 - Time: 1.662 Solver_block: 300 / 880 - Time: 1.657 Solver_block: 400 / 880 - Time: 1.657 Solver_block: 500 / 880 - Time: 1.657 Solver_block: 600 / 880 - Time: 1.657 Solver_block: 700 / 880 - Time: 1.661 Solver_block: 800 / 880 - Time: 1.657 Solver_block: 880 / 880 - Time: 1.363 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.699 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 14:00:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:00:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.010923130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.010923130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.134442100000001 Atomic positions (fractional): 1 La 0.29109993680556 0.59790134846071 0.62726728829343 138.905 2 La 0.90209865153929 0.79109993680556 0.12726728829343 138.905 3 La 0.19389081830682 0.89699924678016 0.35175584639876 138.905 4 La 0.40209865153929 0.29109993680556 0.37273271170657 138.905 5 La 0.20890006319444 0.90209865153929 0.87273271170657 138.905 6 La 0.89699924678016 0.80610918169318 0.64824415360124 138.905 7 La 0.50000000000000 0.00000000000000 0.63662556054266 138.905 8 La 0.30610918169318 0.60300075321984 0.14824415360124 138.905 9 La 0.70890006319444 0.40209865153929 0.62726728829343 138.905 10 La 0.50000000000000 0.00000000000000 0.13662556054266 138.905 11 La 0.09790134846071 0.20890006319444 0.12726728829343 138.905 12 La 0.00000000000000 0.50000000000000 0.36337443945734 138.905 13 La 0.79109993680556 0.09790134846071 0.87273271170657 138.905 14 La 0.10300075321984 0.19389081830682 0.64824415360124 138.905 15 La 0.00000000000000 0.50000000000000 0.86337443945734 138.905 16 La 0.59790134846071 0.70890006319444 0.37273271170657 138.905 17 La 0.39699924678016 0.30610918169318 0.85175584639876 138.905 18 La 0.60300075321984 0.69389081830682 0.85175584639876 138.905 19 La 0.69389081830682 0.39699924678016 0.14824415360124 138.905 20 La 0.80610918169318 0.10300075321984 0.35175584639876 138.905 21 S 0.89740638142836 0.80275668508226 0.31249681102164 32.065 22 S 0.80275668508226 0.10259361857164 0.68750318897836 32.065 23 S 0.20067726919980 0.90167744546361 0.17399671685193 32.065 24 S 0.16928989080754 0.35878557223665 0.50016850468583 32.065 25 S 0.50000000000000 0.00000000000000 0.31748737782154 32.065 26 S 0.94493911419370 0.28011578637428 0.49862109608402 32.065 27 S 0.71988421362572 0.94493911419370 0.50137890391598 32.065 28 S 0.78011578637428 0.55506088580630 0.99862109608402 32.065 29 S 0.35878557223665 0.83071010919246 0.49983149531417 32.065 30 S 0.70067726919980 0.40167744546361 0.32600328314807 32.065 31 S 0.40167744546361 0.29932273080020 0.67399671685193 32.065 32 S 0.10259361857164 0.19724331491774 0.31249681102164 32.065 33 S 0.64121442776335 0.16928989080754 0.49983149531417 32.065 34 S 0.90167744546361 0.79932273080020 0.82600328314807 32.065 35 S 0.50000000000000 0.00000000000000 0.81748737782154 32.065 36 S 0.33071010919246 0.14121442776335 0.99983149531417 32.065 37 S 0.30275668508226 0.60259361857164 0.81249681102164 32.065 38 S 0.39740638142836 0.30275668508226 0.18750318897836 32.065 39 S 0.55506088580630 0.21988421362572 0.00137890391598 32.065 40 S 0.05506088580630 0.71988421362572 0.49862109608402 32.065 41 S 0.66928989080754 0.85878557223665 0.99983149531417 32.065 42 S 0.79932273080020 0.09832255453639 0.17399671685193 32.065 43 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 44 S 0.83071010919246 0.64121442776335 0.50016850468583 32.065 45 S 0.00000000000000 0.50000000000000 0.18251262217846 32.065 46 S 0.21988421362572 0.44493911419369 0.99862109608402 32.065 47 S 0.28011578637428 0.05506088580630 0.50137890391598 32.065 48 S 0.60259361857164 0.69724331491774 0.18750318897836 32.065 49 S 0.14121442776335 0.66928989080754 0.00016850468583 32.065 50 S 0.69724331491774 0.39740638142836 0.81249681102164 32.065 51 S 0.44493911419369 0.78011578637428 0.00137890391598 32.065 52 S 0.19724331491774 0.89740638142836 0.68750318897836 32.065 53 S 0.59832255453639 0.70067726919980 0.67399671685193 32.065 54 S 0.09832255453639 0.20067726919980 0.82600328314807 32.065 55 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 56 S 0.00000000000000 0.50000000000000 0.68251262217846 32.065 57 S 0.85878557223665 0.33071010919246 0.00016850468583 32.065 58 S 0.29932273080020 0.59832255453639 0.32600328314807 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.010923130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.010923130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.134442100000001 Atomic positions (fractional): 1 La 0.29109993680556 0.59790134846071 0.62726728829343 138.905 > 1 2 La 0.90209865153929 0.79109993680556 0.12726728829343 138.905 > 2 3 La 0.19389081830682 0.89699924678016 0.35175584639876 138.905 > 3 4 La 0.40209865153929 0.29109993680556 0.37273271170657 138.905 > 4 5 La 0.20890006319444 0.90209865153929 0.87273271170657 138.905 > 5 6 La 0.89699924678016 0.80610918169318 0.64824415360124 138.905 > 6 7 La 0.50000000000000 0.00000000000000 0.63662556054266 138.905 > 7 8 La 0.30610918169318 0.60300075321984 0.14824415360124 138.905 > 8 9 La 0.70890006319444 0.40209865153929 0.62726728829343 138.905 > 9 10 La 0.50000000000000 0.00000000000000 0.13662556054266 138.905 > 10 11 La 0.09790134846071 0.20890006319444 0.12726728829343 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.36337443945734 138.905 > 12 13 La 0.79109993680556 0.09790134846071 0.87273271170657 138.905 > 13 14 La 0.10300075321984 0.19389081830682 0.64824415360124 138.905 > 14 15 La 0.00000000000000 0.50000000000000 0.86337443945734 138.905 > 15 16 La 0.59790134846071 0.70890006319444 0.37273271170657 138.905 > 16 17 La 0.39699924678016 0.30610918169318 0.85175584639876 138.905 > 17 18 La 0.60300075321984 0.69389081830682 0.85175584639876 138.905 > 18 19 La 0.69389081830682 0.39699924678016 0.14824415360124 138.905 > 19 20 La 0.80610918169318 0.10300075321984 0.35175584639876 138.905 > 20 21 S 0.89740638142836 0.80275668508226 0.31249681102164 32.065 > 21 22 S 0.80275668508226 0.10259361857164 0.68750318897836 32.065 > 22 23 S 0.20067726919980 0.90167744546361 0.17399671685193 32.065 > 23 24 S 0.16928989080754 0.35878557223665 0.50016850468583 32.065 > 24 25 S 0.50000000000000 0.00000000000000 0.31748737782154 32.065 > 25 26 S 0.94493911419370 0.28011578637428 0.49862109608402 32.065 > 26 27 S 0.71988421362572 0.94493911419370 0.50137890391598 32.065 > 27 28 S 0.78011578637428 0.55506088580630 0.99862109608402 32.065 > 28 29 S 0.35878557223665 0.83071010919246 0.49983149531417 32.065 > 29 30 S 0.70067726919980 0.40167744546361 0.32600328314807 32.065 > 30 31 S 0.40167744546361 0.29932273080020 0.67399671685193 32.065 > 31 32 S 0.10259361857164 0.19724331491774 0.31249681102164 32.065 > 32 33 S 0.64121442776335 0.16928989080754 0.49983149531417 32.065 > 33 34 S 0.90167744546361 0.79932273080020 0.82600328314807 32.065 > 34 35 S 0.50000000000000 0.00000000000000 0.81748737782154 32.065 > 35 36 S 0.33071010919246 0.14121442776335 0.99983149531417 32.065 > 36 37 S 0.30275668508226 0.60259361857164 0.81249681102164 32.065 > 37 38 S 0.39740638142836 0.30275668508226 0.18750318897836 32.065 > 38 39 S 0.55506088580630 0.21988421362572 0.00137890391598 32.065 > 39 40 S 0.05506088580630 0.71988421362572 0.49862109608402 32.065 > 40 41 S 0.66928989080754 0.85878557223665 0.99983149531417 32.065 > 41 42 S 0.79932273080020 0.09832255453639 0.17399671685193 32.065 > 42 43 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 43 44 S 0.83071010919246 0.64121442776335 0.50016850468583 32.065 > 44 45 S 0.00000000000000 0.50000000000000 0.18251262217846 32.065 > 45 46 S 0.21988421362572 0.44493911419369 0.99862109608402 32.065 > 46 47 S 0.28011578637428 0.05506088580630 0.50137890391598 32.065 > 47 48 S 0.60259361857164 0.69724331491774 0.18750318897836 32.065 > 48 49 S 0.14121442776335 0.66928989080754 0.00016850468583 32.065 > 49 50 S 0.69724331491774 0.39740638142836 0.81249681102164 32.065 > 50 51 S 0.44493911419369 0.78011578637428 0.00137890391598 32.065 > 51 52 S 0.19724331491774 0.89740638142836 0.68750318897836 32.065 > 52 53 S 0.59832255453639 0.70067726919980 0.67399671685193 32.065 > 53 54 S 0.09832255453639 0.20067726919980 0.82600328314807 32.065 > 54 55 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 55 56 S 0.00000000000000 0.50000000000000 0.68251262217846 32.065 > 56 57 S 0.85878557223665 0.33071010919246 0.00016850468583 32.065 > 57 58 S 0.29932273080020 0.59832255453639 0.32600328314807 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2841868 0.0000098 0.0000000 -0.0000098 9.2841868 0.0000000 0.0000000 0.0000000 8.1184151 -------------------------- Born effective charges -------------------------- 1 La 4.2412256 -0.2353313 0.1957771 0.1450633 4.3261866 0.0335713 -0.1624733 -0.0324109 3.9488073 2 La 4.3261866 -0.1450633 -0.0335713 0.2353313 4.2412256 0.1957771 0.0324109 -0.1624733 3.9488073 3 La 3.9557066 0.3593351 0.1349889 0.1743354 3.9725626 -0.1243016 0.4721176 -0.0873563 4.3358147 4 La 4.3261866 -0.1450633 0.0335713 0.2353313 4.2412256 -0.1957771 -0.0324109 0.1624733 3.9488073 5 La 4.2412256 -0.2353313 0.1957771 0.1450633 4.3261866 0.0335713 -0.1624733 -0.0324109 3.9488073 6 La 3.9725626 -0.1743354 0.1243016 -0.3593351 3.9557066 0.1349889 0.0873563 0.4721176 4.3358147 7 La 4.3595731 0.2645683 0.0000000 0.1479676 3.6049113 0.0000000 0.0000000 0.0000000 4.3520975 8 La 3.9557066 0.3593351 0.1349889 0.1743354 3.9725626 -0.1243016 0.4721176 -0.0873563 4.3358147 9 La 4.2412256 -0.2353313 -0.1957771 0.1450633 4.3261866 -0.0335713 0.1624733 0.0324109 3.9488073 10 La 3.6049113 -0.1479676 0.0000000 -0.2645683 4.3595731 0.0000000 0.0000000 0.0000000 4.3520975 11 La 4.3261866 -0.1450633 0.0335713 0.2353313 4.2412256 -0.1957771 -0.0324109 0.1624733 3.9488073 12 La 3.6049113 -0.1479676 0.0000000 -0.2645683 4.3595731 0.0000000 0.0000000 0.0000000 4.3520975 13 La 4.2412256 -0.2353313 -0.1957771 0.1450633 4.3261866 -0.0335713 0.1624733 0.0324109 3.9488073 14 La 3.9725626 -0.1743354 -0.1243016 -0.3593351 3.9557066 -0.1349889 -0.0873563 -0.4721176 4.3358147 15 La 4.3595731 0.2645683 0.0000000 0.1479676 3.6049113 0.0000000 0.0000000 0.0000000 4.3520975 16 La 4.3261866 -0.1450633 -0.0335713 0.2353313 4.2412256 0.1957771 0.0324109 -0.1624733 3.9488073 17 La 3.9725626 -0.1743354 -0.1243016 -0.3593351 3.9557066 -0.1349889 -0.0873563 -0.4721176 4.3358147 18 La 3.9725626 -0.1743354 0.1243016 -0.3593351 3.9557066 0.1349889 0.0873563 0.4721176 4.3358147 19 La 3.9557066 0.3593351 -0.1349889 0.1743354 3.9725626 0.1243016 -0.4721176 0.0873563 4.3358147 20 La 3.9557066 0.3593351 -0.1349889 0.1743354 3.9725626 0.1243016 -0.4721176 0.0873563 4.3358147 21 S -2.9395068 0.0361228 0.0654491 0.0709491 -2.9315309 -0.1428713 0.0408198 0.0288932 -2.1599419 22 S -2.9315309 -0.0709491 0.1428713 -0.0361228 -2.9395068 0.0654491 -0.0288932 0.0408198 -2.1599419 23 S -2.9912751 0.0261285 0.1393209 -0.0634113 -3.0732881 0.0590646 0.0279334 0.0135628 -2.2881922 24 S -1.3037843 0.6419901 0.0647900 0.1192907 -2.0098288 0.4130943 0.1082497 0.3265318 -1.9692921 25 S -2.9379754 -0.1634040 0.0000000 -0.0933977 -2.9363842 0.0000000 0.0000000 0.0000000 -2.2694442 26 S 0.6863055 0.4647425 -0.2539486 0.8729218 -1.2001239 0.1814334 -0.2136925 0.1512622 -2.2033434 27 S -1.2001239 -0.8729218 0.1814334 -0.4647425 0.6863055 0.2539486 0.1512622 0.2136925 -2.2033434 28 S -1.2001239 -0.8729218 0.1814334 -0.4647425 0.6863055 0.2539486 0.1512622 0.2136925 -2.2033434 29 S -2.0098288 -0.1192907 -0.4130943 -0.6419901 -1.3037843 0.0647900 -0.3265318 0.1082497 -1.9692921 30 S -2.9912751 0.0261285 -0.1393209 -0.0634113 -3.0732881 -0.0590646 -0.0279334 -0.0135628 -2.2881922 31 S -3.0732881 0.0634113 0.0590646 -0.0261285 -2.9912751 -0.1393209 0.0135628 -0.0279334 -2.2881922 32 S -2.9395068 0.0361228 -0.0654491 0.0709491 -2.9315309 0.1428713 -0.0408198 -0.0288932 -2.1599419 33 S -2.0098288 -0.1192907 0.4130943 -0.6419901 -1.3037843 -0.0647900 0.3265318 -0.1082497 -1.9692921 34 S -3.0732881 0.0634113 -0.0590646 -0.0261285 -2.9912751 0.1393209 -0.0135628 0.0279334 -2.2881922 35 S -2.9363842 0.0933977 0.0000000 0.1634040 -2.9379754 0.0000000 0.0000000 0.0000000 -2.2694442 36 S -1.3037843 0.6419901 0.0647900 0.1192907 -2.0098288 0.4130943 0.1082497 0.3265318 -1.9692921 37 S -2.9315309 -0.0709491 -0.1428713 -0.0361228 -2.9395068 -0.0654491 0.0288932 -0.0408198 -2.1599419 38 S -2.9395068 0.0361228 -0.0654491 0.0709491 -2.9315309 0.1428713 -0.0408198 -0.0288932 -2.1599419 39 S 0.6863055 0.4647425 -0.2539486 0.8729218 -1.2001239 0.1814334 -0.2136925 0.1512622 -2.2033434 40 S 0.6863055 0.4647425 0.2539486 0.8729218 -1.2001239 -0.1814334 0.2136925 -0.1512622 -2.2033434 41 S -1.3037843 0.6419901 -0.0647900 0.1192907 -2.0098288 -0.4130943 -0.1082497 -0.3265318 -1.9692921 42 S -2.9912751 0.0261285 -0.1393209 -0.0634113 -3.0732881 -0.0590646 -0.0279334 -0.0135628 -2.2881922 43 S -3.5554233 0.0057280 0.0000000 -0.0057280 -3.5554233 0.0000000 0.0000000 0.0000000 -2.8207161 44 S -1.3037843 0.6419901 -0.0647900 0.1192907 -2.0098288 -0.4130943 -0.1082497 -0.3265318 -1.9692921 45 S -2.9379754 -0.1634040 0.0000000 -0.0933977 -2.9363842 0.0000000 0.0000000 0.0000000 -2.2694442 46 S -1.2001239 -0.8729218 -0.1814334 -0.4647425 0.6863055 -0.2539486 -0.1512622 -0.2136925 -2.2033434 47 S -1.2001239 -0.8729218 -0.1814334 -0.4647425 0.6863055 -0.2539486 -0.1512622 -0.2136925 -2.2033434 48 S -2.9395068 0.0361228 0.0654491 0.0709491 -2.9315309 -0.1428713 0.0408198 0.0288932 -2.1599419 49 S -2.0098288 -0.1192907 -0.4130943 -0.6419901 -1.3037843 0.0647900 -0.3265318 0.1082497 -1.9692921 50 S -2.9315309 -0.0709491 0.1428713 -0.0361228 -2.9395068 0.0654491 -0.0288932 0.0408198 -2.1599419 51 S 0.6863055 0.4647425 0.2539486 0.8729218 -1.2001239 -0.1814334 0.2136925 -0.1512622 -2.2033434 52 S -2.9315309 -0.0709491 -0.1428713 -0.0361228 -2.9395068 -0.0654491 0.0288932 -0.0408198 -2.1599419 53 S -3.0732881 0.0634113 -0.0590646 -0.0261285 -2.9912751 0.1393209 -0.0135628 0.0279334 -2.2881922 54 S -3.0732881 0.0634113 0.0590646 -0.0261285 -2.9912751 -0.1393209 0.0135628 -0.0279334 -2.2881922 55 S -3.5554233 0.0057280 0.0000000 -0.0057280 -3.5554233 0.0000000 0.0000000 0.0000000 -2.8207161 56 S -2.9363842 0.0933977 0.0000000 0.1634040 -2.9379754 0.0000000 0.0000000 0.0000000 -2.2694442 57 S -2.0098288 -0.1192907 0.4130943 -0.6419901 -1.3037843 -0.0647900 0.3265318 -0.1082497 -1.9692921 58 S -2.9912751 0.0261285 0.1393209 -0.0634113 -3.0732881 0.0590646 0.0279334 0.0135628 -2.2881922 ---------------------------------------------------------------------------- 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[ 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 24, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 26, 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[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (xyy) 0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:00:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:00:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.010923130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.010923130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.134442100000001 Atomic positions (fractional): 1 La 0.29109993680556 0.59790134846071 0.62726728829343 138.905 2 La 0.90209865153929 0.79109993680556 0.12726728829343 138.905 3 La 0.19389081830682 0.89699924678016 0.35175584639876 138.905 4 La 0.40209865153929 0.29109993680556 0.37273271170657 138.905 5 La 0.20890006319444 0.90209865153929 0.87273271170657 138.905 6 La 0.89699924678016 0.80610918169318 0.64824415360124 138.905 7 La 0.50000000000000 0.00000000000000 0.63662556054266 138.905 8 La 0.30610918169318 0.60300075321984 0.14824415360124 138.905 9 La 0.70890006319444 0.40209865153929 0.62726728829343 138.905 10 La 0.50000000000000 0.00000000000000 0.13662556054266 138.905 11 La 0.09790134846071 0.20890006319444 0.12726728829343 138.905 12 La 0.00000000000000 0.50000000000000 0.36337443945734 138.905 13 La 0.79109993680556 0.09790134846071 0.87273271170657 138.905 14 La 0.10300075321984 0.19389081830682 0.64824415360124 138.905 15 La 0.00000000000000 0.50000000000000 0.86337443945734 138.905 16 La 0.59790134846071 0.70890006319444 0.37273271170657 138.905 17 La 0.39699924678016 0.30610918169318 0.85175584639876 138.905 18 La 0.60300075321984 0.69389081830682 0.85175584639876 138.905 19 La 0.69389081830682 0.39699924678016 0.14824415360124 138.905 20 La 0.80610918169318 0.10300075321984 0.35175584639876 138.905 21 S 0.89740638142836 0.80275668508226 0.31249681102164 32.065 22 S 0.80275668508226 0.10259361857164 0.68750318897836 32.065 23 S 0.20067726919980 0.90167744546361 0.17399671685193 32.065 24 S 0.16928989080754 0.35878557223665 0.50016850468583 32.065 25 S 0.50000000000000 0.00000000000000 0.31748737782154 32.065 26 S 0.94493911419370 0.28011578637428 0.49862109608402 32.065 27 S 0.71988421362572 0.94493911419370 0.50137890391598 32.065 28 S 0.78011578637428 0.55506088580630 0.99862109608402 32.065 29 S 0.35878557223665 0.83071010919246 0.49983149531417 32.065 30 S 0.70067726919980 0.40167744546361 0.32600328314807 32.065 31 S 0.40167744546361 0.29932273080020 0.67399671685193 32.065 32 S 0.10259361857164 0.19724331491774 0.31249681102164 32.065 33 S 0.64121442776335 0.16928989080754 0.49983149531417 32.065 34 S 0.90167744546361 0.79932273080020 0.82600328314807 32.065 35 S 0.50000000000000 0.00000000000000 0.81748737782154 32.065 36 S 0.33071010919246 0.14121442776335 0.99983149531417 32.065 37 S 0.30275668508226 0.60259361857164 0.81249681102164 32.065 38 S 0.39740638142836 0.30275668508226 0.18750318897836 32.065 39 S 0.55506088580630 0.21988421362572 0.00137890391598 32.065 40 S 0.05506088580630 0.71988421362572 0.49862109608402 32.065 41 S 0.66928989080754 0.85878557223665 0.99983149531417 32.065 42 S 0.79932273080020 0.09832255453639 0.17399671685193 32.065 43 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 44 S 0.83071010919246 0.64121442776335 0.50016850468583 32.065 45 S 0.00000000000000 0.50000000000000 0.18251262217846 32.065 46 S 0.21988421362572 0.44493911419369 0.99862109608402 32.065 47 S 0.28011578637428 0.05506088580630 0.50137890391598 32.065 48 S 0.60259361857164 0.69724331491774 0.18750318897836 32.065 49 S 0.14121442776335 0.66928989080754 0.00016850468583 32.065 50 S 0.69724331491774 0.39740638142836 0.81249681102164 32.065 51 S 0.44493911419369 0.78011578637428 0.00137890391598 32.065 52 S 0.19724331491774 0.89740638142836 0.68750318897836 32.065 53 S 0.59832255453639 0.70067726919980 0.67399671685193 32.065 54 S 0.09832255453639 0.20067726919980 0.82600328314807 32.065 55 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 56 S 0.00000000000000 0.50000000000000 0.68251262217846 32.065 57 S 0.85878557223665 0.33071010919246 0.00016850468583 32.065 58 S 0.29932273080020 0.59832255453639 0.32600328314807 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.010923130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.010923130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.134442100000001 Atomic positions (fractional): 1 La 0.29109993680556 0.59790134846071 0.62726728829343 138.905 > 1 2 La 0.90209865153929 0.79109993680556 0.12726728829343 138.905 > 2 3 La 0.19389081830682 0.89699924678016 0.35175584639876 138.905 > 3 4 La 0.40209865153929 0.29109993680556 0.37273271170657 138.905 > 4 5 La 0.20890006319444 0.90209865153929 0.87273271170657 138.905 > 5 6 La 0.89699924678016 0.80610918169318 0.64824415360124 138.905 > 6 7 La 0.50000000000000 0.00000000000000 0.63662556054266 138.905 > 7 8 La 0.30610918169318 0.60300075321984 0.14824415360124 138.905 > 8 9 La 0.70890006319444 0.40209865153929 0.62726728829343 138.905 > 9 10 La 0.50000000000000 0.00000000000000 0.13662556054266 138.905 > 10 11 La 0.09790134846071 0.20890006319444 0.12726728829343 138.905 > 11 12 La 0.00000000000000 0.50000000000000 0.36337443945734 138.905 > 12 13 La 0.79109993680556 0.09790134846071 0.87273271170657 138.905 > 13 14 La 0.10300075321984 0.19389081830682 0.64824415360124 138.905 > 14 15 La 0.00000000000000 0.50000000000000 0.86337443945734 138.905 > 15 16 La 0.59790134846071 0.70890006319444 0.37273271170657 138.905 > 16 17 La 0.39699924678016 0.30610918169318 0.85175584639876 138.905 > 17 18 La 0.60300075321984 0.69389081830682 0.85175584639876 138.905 > 18 19 La 0.69389081830682 0.39699924678016 0.14824415360124 138.905 > 19 20 La 0.80610918169318 0.10300075321984 0.35175584639876 138.905 > 20 21 S 0.89740638142836 0.80275668508226 0.31249681102164 32.065 > 21 22 S 0.80275668508226 0.10259361857164 0.68750318897836 32.065 > 22 23 S 0.20067726919980 0.90167744546361 0.17399671685193 32.065 > 23 24 S 0.16928989080754 0.35878557223665 0.50016850468583 32.065 > 24 25 S 0.50000000000000 0.00000000000000 0.31748737782154 32.065 > 25 26 S 0.94493911419370 0.28011578637428 0.49862109608402 32.065 > 26 27 S 0.71988421362572 0.94493911419370 0.50137890391598 32.065 > 27 28 S 0.78011578637428 0.55506088580630 0.99862109608402 32.065 > 28 29 S 0.35878557223665 0.83071010919246 0.49983149531417 32.065 > 29 30 S 0.70067726919980 0.40167744546361 0.32600328314807 32.065 > 30 31 S 0.40167744546361 0.29932273080020 0.67399671685193 32.065 > 31 32 S 0.10259361857164 0.19724331491774 0.31249681102164 32.065 > 32 33 S 0.64121442776335 0.16928989080754 0.49983149531417 32.065 > 33 34 S 0.90167744546361 0.79932273080020 0.82600328314807 32.065 > 34 35 S 0.50000000000000 0.00000000000000 0.81748737782154 32.065 > 35 36 S 0.33071010919246 0.14121442776335 0.99983149531417 32.065 > 36 37 S 0.30275668508226 0.60259361857164 0.81249681102164 32.065 > 37 38 S 0.39740638142836 0.30275668508226 0.18750318897836 32.065 > 38 39 S 0.55506088580630 0.21988421362572 0.00137890391598 32.065 > 39 40 S 0.05506088580630 0.71988421362572 0.49862109608402 32.065 > 40 41 S 0.66928989080754 0.85878557223665 0.99983149531417 32.065 > 41 42 S 0.79932273080020 0.09832255453639 0.17399671685193 32.065 > 42 43 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 43 44 S 0.83071010919246 0.64121442776335 0.50016850468583 32.065 > 44 45 S 0.00000000000000 0.50000000000000 0.18251262217846 32.065 > 45 46 S 0.21988421362572 0.44493911419369 0.99862109608402 32.065 > 46 47 S 0.28011578637428 0.05506088580630 0.50137890391598 32.065 > 47 48 S 0.60259361857164 0.69724331491774 0.18750318897836 32.065 > 48 49 S 0.14121442776335 0.66928989080754 0.00016850468583 32.065 > 49 50 S 0.69724331491774 0.39740638142836 0.81249681102164 32.065 > 50 51 S 0.44493911419369 0.78011578637428 0.00137890391598 32.065 > 51 52 S 0.19724331491774 0.89740638142836 0.68750318897836 32.065 > 52 53 S 0.59832255453639 0.70067726919980 0.67399671685193 32.065 > 53 54 S 0.09832255453639 0.20067726919980 0.82600328314807 32.065 > 54 55 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 55 56 S 0.00000000000000 0.50000000000000 0.68251262217846 32.065 > 56 57 S 0.85878557223665 0.33071010919246 0.00016850468583 32.065 > 57 58 S 0.29932273080020 0.59832255453639 0.32600328314807 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2841868 0.0000098 0.0000000 -0.0000098 9.2841868 0.0000000 0.0000000 0.0000000 8.1184151 -------------------------- Born effective charges -------------------------- 1 La 4.2412256 -0.2353313 0.1957771 0.1450633 4.3261866 0.0335713 -0.1624733 -0.0324109 3.9488073 2 La 4.3261866 -0.1450633 -0.0335713 0.2353313 4.2412256 0.1957771 0.0324109 -0.1624733 3.9488073 3 La 3.9557066 0.3593351 0.1349889 0.1743354 3.9725626 -0.1243016 0.4721176 -0.0873563 4.3358147 4 La 4.3261866 -0.1450633 0.0335713 0.2353313 4.2412256 -0.1957771 -0.0324109 0.1624733 3.9488073 5 La 4.2412256 -0.2353313 0.1957771 0.1450633 4.3261866 0.0335713 -0.1624733 -0.0324109 3.9488073 6 La 3.9725626 -0.1743354 0.1243016 -0.3593351 3.9557066 0.1349889 0.0873563 0.4721176 4.3358147 7 La 4.3595731 0.2645683 0.0000000 0.1479676 3.6049113 0.0000000 0.0000000 0.0000000 4.3520975 8 La 3.9557066 0.3593351 0.1349889 0.1743354 3.9725626 -0.1243016 0.4721176 -0.0873563 4.3358147 9 La 4.2412256 -0.2353313 -0.1957771 0.1450633 4.3261866 -0.0335713 0.1624733 0.0324109 3.9488073 10 La 3.6049113 -0.1479676 0.0000000 -0.2645683 4.3595731 0.0000000 0.0000000 0.0000000 4.3520975 11 La 4.3261866 -0.1450633 0.0335713 0.2353313 4.2412256 -0.1957771 -0.0324109 0.1624733 3.9488073 12 La 3.6049113 -0.1479676 0.0000000 -0.2645683 4.3595731 0.0000000 0.0000000 0.0000000 4.3520975 13 La 4.2412256 -0.2353313 -0.1957771 0.1450633 4.3261866 -0.0335713 0.1624733 0.0324109 3.9488073 14 La 3.9725626 -0.1743354 -0.1243016 -0.3593351 3.9557066 -0.1349889 -0.0873563 -0.4721176 4.3358147 15 La 4.3595731 0.2645683 0.0000000 0.1479676 3.6049113 0.0000000 0.0000000 0.0000000 4.3520975 16 La 4.3261866 -0.1450633 -0.0335713 0.2353313 4.2412256 0.1957771 0.0324109 -0.1624733 3.9488073 17 La 3.9725626 -0.1743354 -0.1243016 -0.3593351 3.9557066 -0.1349889 -0.0873563 -0.4721176 4.3358147 18 La 3.9725626 -0.1743354 0.1243016 -0.3593351 3.9557066 0.1349889 0.0873563 0.4721176 4.3358147 19 La 3.9557066 0.3593351 -0.1349889 0.1743354 3.9725626 0.1243016 -0.4721176 0.0873563 4.3358147 20 La 3.9557066 0.3593351 -0.1349889 0.1743354 3.9725626 0.1243016 -0.4721176 0.0873563 4.3358147 21 S -2.9395068 0.0361228 0.0654491 0.0709491 -2.9315309 -0.1428713 0.0408198 0.0288932 -2.1599419 22 S -2.9315309 -0.0709491 0.1428713 -0.0361228 -2.9395068 0.0654491 -0.0288932 0.0408198 -2.1599419 23 S -2.9912751 0.0261285 0.1393209 -0.0634113 -3.0732881 0.0590646 0.0279334 0.0135628 -2.2881922 24 S -1.3037843 0.6419901 0.0647900 0.1192907 -2.0098288 0.4130943 0.1082497 0.3265318 -1.9692921 25 S -2.9379754 -0.1634040 0.0000000 -0.0933977 -2.9363842 0.0000000 0.0000000 0.0000000 -2.2694442 26 S 0.6863055 0.4647425 -0.2539486 0.8729218 -1.2001239 0.1814334 -0.2136925 0.1512622 -2.2033434 27 S -1.2001239 -0.8729218 0.1814334 -0.4647425 0.6863055 0.2539486 0.1512622 0.2136925 -2.2033434 28 S -1.2001239 -0.8729218 0.1814334 -0.4647425 0.6863055 0.2539486 0.1512622 0.2136925 -2.2033434 29 S -2.0098288 -0.1192907 -0.4130943 -0.6419901 -1.3037843 0.0647900 -0.3265318 0.1082497 -1.9692921 30 S -2.9912751 0.0261285 -0.1393209 -0.0634113 -3.0732881 -0.0590646 -0.0279334 -0.0135628 -2.2881922 31 S -3.0732881 0.0634113 0.0590646 -0.0261285 -2.9912751 -0.1393209 0.0135628 -0.0279334 -2.2881922 32 S -2.9395068 0.0361228 -0.0654491 0.0709491 -2.9315309 0.1428713 -0.0408198 -0.0288932 -2.1599419 33 S -2.0098288 -0.1192907 0.4130943 -0.6419901 -1.3037843 -0.0647900 0.3265318 -0.1082497 -1.9692921 34 S -3.0732881 0.0634113 -0.0590646 -0.0261285 -2.9912751 0.1393209 -0.0135628 0.0279334 -2.2881922 35 S -2.9363842 0.0933977 0.0000000 0.1634040 -2.9379754 0.0000000 0.0000000 0.0000000 -2.2694442 36 S -1.3037843 0.6419901 0.0647900 0.1192907 -2.0098288 0.4130943 0.1082497 0.3265318 -1.9692921 37 S -2.9315309 -0.0709491 -0.1428713 -0.0361228 -2.9395068 -0.0654491 0.0288932 -0.0408198 -2.1599419 38 S -2.9395068 0.0361228 -0.0654491 0.0709491 -2.9315309 0.1428713 -0.0408198 -0.0288932 -2.1599419 39 S 0.6863055 0.4647425 -0.2539486 0.8729218 -1.2001239 0.1814334 -0.2136925 0.1512622 -2.2033434 40 S 0.6863055 0.4647425 0.2539486 0.8729218 -1.2001239 -0.1814334 0.2136925 -0.1512622 -2.2033434 41 S -1.3037843 0.6419901 -0.0647900 0.1192907 -2.0098288 -0.4130943 -0.1082497 -0.3265318 -1.9692921 42 S -2.9912751 0.0261285 -0.1393209 -0.0634113 -3.0732881 -0.0590646 -0.0279334 -0.0135628 -2.2881922 43 S -3.5554233 0.0057280 0.0000000 -0.0057280 -3.5554233 0.0000000 0.0000000 0.0000000 -2.8207161 44 S -1.3037843 0.6419901 -0.0647900 0.1192907 -2.0098288 -0.4130943 -0.1082497 -0.3265318 -1.9692921 45 S -2.9379754 -0.1634040 0.0000000 -0.0933977 -2.9363842 0.0000000 0.0000000 0.0000000 -2.2694442 46 S -1.2001239 -0.8729218 -0.1814334 -0.4647425 0.6863055 -0.2539486 -0.1512622 -0.2136925 -2.2033434 47 S -1.2001239 -0.8729218 -0.1814334 -0.4647425 0.6863055 -0.2539486 -0.1512622 -0.2136925 -2.2033434 48 S -2.9395068 0.0361228 0.0654491 0.0709491 -2.9315309 -0.1428713 0.0408198 0.0288932 -2.1599419 49 S -2.0098288 -0.1192907 -0.4130943 -0.6419901 -1.3037843 0.0647900 -0.3265318 0.1082497 -1.9692921 50 S -2.9315309 -0.0709491 0.1428713 -0.0361228 -2.9395068 0.0654491 -0.0288932 0.0408198 -2.1599419 51 S 0.6863055 0.4647425 0.2539486 0.8729218 -1.2001239 -0.1814334 0.2136925 -0.1512622 -2.2033434 52 S -2.9315309 -0.0709491 -0.1428713 -0.0361228 -2.9395068 -0.0654491 0.0288932 -0.0408198 -2.1599419 53 S -3.0732881 0.0634113 -0.0590646 -0.0261285 -2.9912751 0.1393209 -0.0135628 0.0279334 -2.2881922 54 S -3.0732881 0.0634113 0.0590646 -0.0261285 -2.9912751 -0.1393209 0.0135628 -0.0279334 -2.2881922 55 S -3.5554233 0.0057280 0.0000000 -0.0057280 -3.5554233 0.0000000 0.0000000 0.0000000 -2.8207161 56 S -2.9363842 0.0933977 0.0000000 0.1634040 -2.9379754 0.0000000 0.0000000 0.0000000 -2.2694442 57 S -2.0098288 -0.1192907 0.4130943 -0.6419901 -1.3037843 -0.0647900 0.3265318 -0.1082497 -1.9692921 58 S -2.9912751 0.0261285 0.1393209 -0.0634113 -3.0732881 0.0590646 0.0279334 0.0135628 -2.2881922 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (xyy) 0.00000000 (xyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/22) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.476 ( -0.000 0.000 -0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 -0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 -0.000 0.000) 0.000 2.493 ( 0.000 -0.000 0.000) 0.000 2.521 ( 0.000 -0.000 0.000) 0.000 2.521 ( 0.000 -0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 -0.000) 0.000 2.588 ( 0.000 0.000 -0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.655 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 -0.000) 0.000 2.870 ( 0.000 0.000 -0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.876 ( -0.000 0.000 0.000) 0.000 2.909 ( -0.000 0.000 -0.000) 0.000 2.910 ( -0.000 0.000 -0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 -0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.107 ( -0.000 0.000 0.000) 0.000 3.153 ( 0.000 -0.000 0.000) 0.000 3.153 ( 0.000 0.000 -0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 -0.000) 0.000 3.250 ( -0.000 0.000 -0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.882 ( -0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 -0.000 -0.000) 0.000 4.001 ( -0.000 0.000 0.000) 0.000 4.102 ( -0.000 0.000 0.000) 0.000 4.142 ( 0.000 -0.000 0.000) 0.000 4.202 ( 0.000 0.000 -0.000) 0.000 4.202 ( 0.000 -0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.248 ( -0.000 0.000 -0.000) 0.000 4.262 ( -0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 -0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 -0.000 0.000) 0.000 4.455 ( -0.000 0.000 -0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 -0.000 -0.000) 0.000 4.497 ( 0.000 -0.000 0.000) 0.000 4.524 ( -0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.629 ( -0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 -0.000 0.000) 0.000 4.915 ( 0.000 0.000 -0.000) 0.000 5.090 ( 0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 -0.000) 0.000 5.181 ( 0.000 0.000 -0.000) 0.000 5.241 ( 0.000 -0.000 0.000) 0.000 5.380 ( -0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.395 ( -0.000 0.000 0.000) 0.000 5.395 ( -0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 -0.000) 0.000 5.705 ( 0.000 -0.000 0.000) 0.000 5.805 ( -0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 -0.000 0.000) 0.000 5.882 ( 0.000 0.000 0.000) 0.000 5.898 ( 0.000 0.000 -0.000) 0.000 5.898 ( 0.000 0.000 -0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 -0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 5.971 ( -0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 6.005 ( -0.000 0.000 0.000) 0.000 6.064 ( -0.000 0.000 0.000) 0.000 6.088 ( 0.000 -0.000 0.000) 0.000 6.170 ( 0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.275 ( -0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 -0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 -0.000) 0.000 6.292 ( 0.000 0.000 -0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.368 ( 0.000 0.000 0.000) 0.000 6.381 ( -0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.441 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 -0.000 0.000) 0.000 6.497 ( -0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 -0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.507 ( 0.000 0.000 0.000) 0.000 6.579 ( -0.000 -0.000 0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 6.617 ( 0.000 0.000 -0.000) 0.000 6.632 ( 0.000 0.000 -0.000) 0.000 6.632 ( -0.000 -0.000 -0.000) 0.000 6.687 ( -0.000 0.000 0.000) 0.000 6.692 ( -0.000 0.000 0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.777 ( -0.000 0.000 -0.000) 0.000 6.777 ( 0.000 -0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.949 ( 0.000 0.000 0.000) 0.000 6.949 ( -0.000 0.000 0.000) 0.000 6.983 ( -0.000 0.000 0.000) 0.000 6.992 ( -0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.034 ( 0.000 0.000 -0.000) 0.000 7.134 ( 0.000 0.000 0.000) 0.000 7.322 ( 0.000 0.000 0.000) 0.000 7.322 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.365 ( -0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 -0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 -0.000 -0.000) 0.000 7.745 ( -0.000 0.000 -0.000) 0.000 7.800 ( -0.000 0.000 0.000) 0.000 7.876 ( 0.000 0.000 -0.000) 0.000 7.876 ( 0.000 -0.000 0.000) 0.000 7.937 ( -0.000 0.000 0.000) 0.000 7.943 ( 0.000 -0.000 0.000) 0.000 7.943 ( 0.000 0.000 0.000) 0.000 7.945 ( 0.000 -0.000 0.000) 0.000 7.950 ( -0.000 0.000 -0.000) 0.000 7.957 ( 0.000 0.000 -0.000) 0.000 8.153 ( 0.000 0.000 -0.000) 0.000 8.202 ( 0.000 0.000 0.000) 0.000 8.323 ( 0.000 0.000 -0.000) 0.000 8.415 ( 0.000 0.000 0.000) 0.000 8.433 ( 0.000 0.000 -0.000) 0.000 8.697 ( 0.000 0.000 0.000) 0.000 8.697 ( 0.000 0.000 0.000) 0.000 8.701 ( -0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.785 ( 0.000 0.000 -0.000) 0.000 8.815 ( 0.000 0.000 0.000) 0.000 11.242 ( 0.000 0.000 -0.000) 0.000 11.242 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.298 ( 0.000 0.000 0.000) 0.000 11.301 ( 0.000 -0.000 0.000) 0.000 11.390 ( -0.000 0.000 0.000) 0.000 11.397 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/22) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.442 ( 23.922 -0.295 0.000) 23.924 0.489 ( 26.245 22.418 0.000) 34.516 0.896 ( 47.377 -12.120 0.000) 48.903 1.545 ( 7.013 7.181 0.000) 10.038 1.611 ( 12.968 -6.177 0.000) 14.364 1.624 ( 2.864 4.758 0.000) 5.553 1.704 ( 10.172 -3.416 0.000) 10.731 2.071 ( -5.527 3.265 0.000) 6.420 2.103 ( -12.506 4.654 0.000) 13.344 2.167 ( -3.230 -3.866 0.000) 5.038 2.199 ( -5.128 -1.162 0.000) 5.258 2.260 ( -5.154 6.641 0.000) 8.406 2.270 ( -7.235 -5.462 0.000) 9.065 2.304 ( -7.264 -6.590 0.000) 9.808 2.353 ( -0.733 1.924 0.000) 2.058 2.355 ( -6.871 -2.221 0.000) 7.221 2.484 ( -5.481 7.026 0.000) 8.911 2.498 ( -5.244 -0.306 0.000) 5.253 2.530 ( -5.554 -0.191 0.000) 5.557 2.540 ( 1.259 5.797 0.000) 5.932 2.558 ( -6.692 5.059 0.000) 8.389 2.597 ( -4.497 -7.569 0.000) 8.804 2.598 ( -14.343 -4.117 0.000) 14.922 2.603 ( 1.609 -3.512 0.000) 3.863 2.644 ( -7.254 -3.489 0.000) 8.050 2.658 ( -9.580 -0.884 0.000) 9.621 2.756 ( 1.812 -1.280 0.000) 2.219 2.802 ( 0.076 5.768 0.000) 5.769 2.860 ( -5.509 -9.046 0.000) 10.591 2.886 ( 2.239 -6.201 0.000) 6.592 2.943 ( -4.090 -13.925 0.000) 14.513 2.959 ( 6.618 -0.932 0.000) 6.683 3.009 ( 7.773 -0.092 0.000) 7.773 3.060 ( 8.998 7.777 0.000) 11.893 3.127 ( 11.347 0.018 0.000) 11.347 3.136 ( 10.595 19.357 0.000) 22.067 3.189 ( -1.390 -3.663 0.000) 3.918 3.237 ( 5.774 18.092 0.000) 18.991 3.281 ( 3.797 8.327 0.000) 9.152 3.331 ( 17.139 -9.525 0.000) 19.608 3.416 ( 9.440 -4.022 0.000) 10.261 3.495 ( 12.299 -1.340 0.000) 12.372 3.508 ( 20.335 -5.184 0.000) 20.986 3.738 ( -12.166 3.993 0.000) 12.804 3.846 ( -3.403 -5.107 0.000) 6.137 3.861 ( -7.829 0.661 0.000) 7.857 3.922 ( -8.021 -1.443 0.000) 8.149 3.987 ( -6.976 0.034 0.000) 6.976 3.997 ( -6.405 3.107 0.000) 7.119 4.054 ( -7.505 3.962 0.000) 8.487 4.083 ( -1.261 -6.075 0.000) 6.204 4.094 ( -6.204 4.611 0.000) 7.729 4.155 ( -3.373 -4.856 0.000) 5.913 4.202 ( -5.091 -5.117 0.000) 7.218 4.254 ( 0.367 3.119 0.000) 3.140 4.261 ( -2.843 0.016 0.000) 2.843 4.292 ( -1.803 0.518 0.000) 1.876 4.345 ( -2.537 -0.514 0.000) 2.588 4.346 ( 5.031 1.719 0.000) 5.316 4.394 ( -1.217 3.020 0.000) 3.256 4.423 ( 1.226 0.915 0.000) 1.530 4.455 ( 3.739 -6.867 0.000) 7.819 4.517 ( 2.433 1.688 0.000) 2.961 4.526 ( -0.903 -0.934 0.000) 1.299 4.553 ( 5.969 2.929 0.000) 6.649 4.573 ( -0.881 1.892 0.000) 2.087 4.616 ( 5.505 2.230 0.000) 5.939 4.635 ( 3.451 -4.110 0.000) 5.367 4.844 ( -3.391 -5.395 0.000) 6.372 4.854 ( -1.892 4.807 0.000) 5.166 4.858 ( -4.568 4.815 0.000) 6.637 4.906 ( -1.089 -5.592 0.000) 5.697 5.126 ( 2.497 1.473 0.000) 2.899 5.186 ( 2.841 -0.232 0.000) 2.850 5.195 ( 1.144 0.465 0.000) 1.234 5.242 ( -0.201 -0.484 0.000) 0.524 5.378 ( 0.192 0.140 0.000) 0.238 5.391 ( -0.473 0.698 0.000) 0.844 5.396 ( 0.088 -0.496 0.000) 0.504 5.422 ( 1.560 -0.605 0.000) 1.673 5.690 ( -1.618 1.177 0.000) 2.000 5.711 ( -4.467 0.954 0.000) 4.568 5.729 ( -0.008 -1.472 0.000) 1.472 5.766 ( -4.482 -1.897 0.000) 4.866 5.822 ( -7.779 1.433 0.000) 7.910 5.885 ( -0.340 1.152 0.000) 1.201 5.896 ( -2.164 -0.075 0.000) 2.165 5.899 ( -3.560 -3.047 0.000) 4.686 5.918 ( 5.446 1.023 0.000) 5.542 5.930 ( -2.014 4.092 0.000) 4.560 5.947 ( 1.047 1.007 0.000) 1.453 6.032 ( 0.384 0.095 0.000) 0.395 6.040 ( -0.057 0.877 0.000) 0.879 6.089 ( 0.226 -2.218 0.000) 2.229 6.100 ( 0.581 0.280 0.000) 0.645 6.139 ( -1.637 0.480 0.000) 1.706 6.163 ( -5.249 -1.376 0.000) 5.426 6.200 ( 1.073 -0.752 0.000) 1.310 6.210 ( -3.347 3.224 0.000) 4.647 6.268 ( -0.604 -0.249 0.000) 0.653 6.270 ( -2.114 -3.111 0.000) 3.761 6.296 ( -2.984 -1.232 0.000) 3.229 6.302 ( 1.398 -0.101 0.000) 1.402 6.311 ( -7.040 3.020 0.000) 7.660 6.330 ( 0.890 0.416 0.000) 0.982 6.355 ( -2.555 -0.828 0.000) 2.686 6.389 ( -6.099 0.698 0.000) 6.139 6.389 ( 2.528 3.262 0.000) 4.127 6.394 ( -0.824 2.569 0.000) 2.698 6.456 ( 1.365 1.774 0.000) 2.238 6.466 ( 0.959 -0.269 0.000) 0.996 6.502 ( 1.601 -1.394 0.000) 2.122 6.506 ( 0.320 -4.945 0.000) 4.956 6.518 ( 6.944 -2.924 0.000) 7.535 6.545 ( -2.718 -4.078 0.000) 4.901 6.558 ( 3.888 -1.141 0.000) 4.052 6.567 ( 3.749 0.282 0.000) 3.760 6.576 ( 1.524 1.749 0.000) 2.319 6.602 ( 1.374 1.228 0.000) 1.843 6.643 ( 1.924 0.375 0.000) 1.960 6.663 ( 4.464 1.389 0.000) 4.675 6.688 ( -1.182 -2.149 0.000) 2.453 6.720 ( 3.650 -0.494 0.000) 3.683 6.746 ( 2.017 5.359 0.000) 5.726 6.791 ( 1.419 -1.297 0.000) 1.922 6.912 ( -1.276 -3.286 0.000) 3.525 6.918 ( 6.485 1.918 0.000) 6.762 6.956 ( 1.548 3.291 0.000) 3.637 6.995 ( 2.961 0.143 0.000) 2.964 7.031 ( 6.806 0.461 0.000) 6.822 7.058 ( 5.240 1.905 0.000) 5.575 7.085 ( 5.904 -0.818 0.000) 5.961 7.150 ( 11.025 -2.539 0.000) 11.314 7.158 ( 3.326 0.504 0.000) 3.364 7.306 ( -0.135 -0.051 0.000) 0.145 7.334 ( 1.212 -0.215 0.000) 1.231 7.348 ( -1.703 0.855 0.000) 1.906 7.370 ( 0.508 -0.670 0.000) 0.841 7.510 ( -3.563 -0.495 0.000) 3.597 7.552 ( 0.578 -0.263 0.000) 0.636 7.560 ( -2.901 0.772 0.000) 3.001 7.586 ( -0.925 -1.388 0.000) 1.668 7.692 ( -4.438 -0.144 0.000) 4.441 7.711 ( 0.396 0.719 0.000) 0.821 7.737 ( -0.998 -0.288 0.000) 1.039 7.814 ( 0.071 0.287 0.000) 0.295 7.815 ( -4.682 -1.707 0.000) 4.984 7.852 ( -0.591 1.589 0.000) 1.695 7.882 ( -3.931 -0.482 0.000) 3.961 7.914 ( -2.278 0.840 0.000) 2.428 7.934 ( -1.056 0.474 0.000) 1.158 7.939 ( -0.771 0.144 0.000) 0.785 7.976 ( 0.774 -0.144 0.000) 0.787 7.986 ( 2.117 0.685 0.000) 2.225 8.137 ( -5.668 -0.436 0.000) 5.684 8.159 ( -0.331 0.334 0.000) 0.470 8.274 ( -4.740 -3.385 0.000) 5.824 8.349 ( -3.464 2.663 0.000) 4.369 8.361 ( 0.805 -0.675 0.000) 1.050 8.447 ( 1.880 0.119 0.000) 1.884 8.679 ( -2.321 -0.128 0.000) 2.325 8.696 ( -0.992 -3.393 0.000) 3.535 8.716 ( 1.441 0.102 0.000) 1.445 8.753 ( 0.937 1.299 0.000) 1.601 8.789 ( 0.326 0.019 0.000) 0.326 8.814 ( -0.126 -0.036 0.000) 0.131 11.242 ( 0.025 0.247 0.000) 0.248 11.244 ( -0.052 0.510 0.000) 0.513 11.245 ( 0.067 -0.520 0.000) 0.524 11.282 ( -0.987 0.006 0.000) 0.987 11.308 ( 0.702 0.006 0.000) 0.702 11.310 ( 0.534 -0.328 0.000) 0.626 11.384 ( -0.575 0.004 0.000) 0.575 11.393 ( -0.434 -0.005 0.000) 0.434 ======================= Grid point 2 (3/22) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 23.438 -1.039 0.000) 23.461 0.968 ( 25.430 22.342 0.000) 33.851 1.617 ( -2.307 1.656 0.000) 2.840 1.682 ( 1.291 1.516 0.000) 1.991 1.734 ( 31.866 -5.512 0.000) 32.339 1.813 ( 7.514 5.182 0.000) 9.128 1.863 ( -1.022 1.889 0.000) 2.148 1.910 ( -13.341 -11.030 0.000) 17.310 1.910 ( -6.757 6.158 0.000) 9.142 1.984 ( 10.018 -4.342 0.000) 10.918 2.114 ( -4.194 -5.497 0.000) 6.914 2.129 ( -0.613 4.799 0.000) 4.838 2.204 ( 0.926 -3.165 0.000) 3.298 2.229 ( -5.636 4.288 0.000) 7.081 2.248 ( -7.393 -4.796 0.000) 8.812 2.286 ( -5.201 3.605 0.000) 6.328 2.345 ( -11.578 -9.153 0.000) 14.758 2.370 ( -6.063 -0.025 0.000) 6.063 2.396 ( -7.844 -0.489 0.000) 7.859 2.439 ( -4.780 -7.943 0.000) 9.270 2.447 ( 0.970 6.777 0.000) 6.846 2.511 ( -2.977 0.509 0.000) 3.021 2.516 ( -0.153 2.012 0.000) 2.018 2.549 ( -6.006 2.757 0.000) 6.609 2.654 ( 3.027 0.685 0.000) 3.104 2.712 ( -5.319 -14.626 0.000) 15.563 2.747 ( 1.499 -2.442 0.000) 2.865 2.838 ( 9.653 -6.102 0.000) 11.420 2.844 ( 2.766 1.713 0.000) 3.253 2.912 ( 2.575 -6.931 0.000) 7.394 2.923 ( 1.443 -4.471 0.000) 4.698 3.007 ( -0.130 6.369 0.000) 6.371 3.072 ( -12.182 0.507 0.000) 12.193 3.215 ( 13.264 -2.154 0.000) 13.438 3.258 ( 8.829 0.769 0.000) 8.862 3.296 ( 4.944 18.084 0.000) 18.748 3.327 ( 7.483 2.207 0.000) 7.801 3.351 ( 8.373 15.003 0.000) 17.181 3.413 ( 10.307 11.357 0.000) 15.337 3.480 ( -4.188 0.154 0.000) 4.190 3.505 ( -3.131 -3.329 0.000) 4.570 3.571 ( 1.860 -5.390 0.000) 5.702 3.720 ( -11.722 6.286 0.000) 13.301 3.732 ( -6.258 -5.215 0.000) 8.147 3.748 ( 7.355 -1.513 0.000) 7.509 3.802 ( -1.677 -0.641 0.000) 1.795 3.824 ( 4.966 -6.774 0.000) 8.399 3.850 ( 4.039 -3.859 0.000) 5.586 3.882 ( -12.660 4.947 0.000) 13.592 3.916 ( -2.270 -0.159 0.000) 2.275 3.921 ( -4.578 1.970 0.000) 4.983 4.032 ( -0.269 -3.730 0.000) 3.740 4.081 ( -6.670 -2.718 0.000) 7.203 4.144 ( -0.339 -4.637 0.000) 4.650 4.150 ( -6.115 3.967 0.000) 7.289 4.232 ( -3.636 -3.647 0.000) 5.150 4.319 ( -1.428 -2.324 0.000) 2.728 4.327 ( 1.972 -1.256 0.000) 2.338 4.374 ( -3.022 -0.242 0.000) 3.031 4.389 ( 2.569 2.598 0.000) 3.654 4.421 ( -1.165 -0.421 0.000) 1.238 4.516 ( 0.154 0.358 0.000) 0.390 4.522 ( 3.071 -1.247 0.000) 3.315 4.552 ( -0.270 4.256 0.000) 4.265 4.580 ( 4.618 -0.277 0.000) 4.626 4.667 ( 4.631 3.337 0.000) 5.708 4.695 ( 2.457 -0.024 0.000) 2.457 4.705 ( 1.528 -1.117 0.000) 1.893 4.778 ( -2.608 -8.069 0.000) 8.480 4.781 ( -3.124 6.591 0.000) 7.294 4.811 ( -1.405 5.406 0.000) 5.586 4.877 ( -1.859 -5.967 0.000) 6.250 5.168 ( 2.011 1.794 0.000) 2.695 5.208 ( -0.004 0.456 0.000) 0.456 5.223 ( 0.928 0.486 0.000) 1.048 5.231 ( -0.529 -0.869 0.000) 1.017 5.382 ( -0.147 1.352 0.000) 1.360 5.395 ( 1.140 -0.402 0.000) 1.208 5.398 ( 0.120 -0.328 0.000) 0.349 5.439 ( -0.336 -0.970 0.000) 1.026 5.631 ( -3.508 0.873 0.000) 3.615 5.647 ( -2.611 0.189 0.000) 2.618 5.693 ( -2.109 -1.653 0.000) 2.679 5.711 ( -2.244 -0.525 0.000) 2.305 5.732 ( -2.120 -1.740 0.000) 2.743 5.822 ( -6.101 3.814 0.000) 7.195 5.862 ( -1.217 1.766 0.000) 2.145 5.863 ( -0.981 -2.459 0.000) 2.647 5.919 ( 2.524 2.562 0.000) 3.596 5.984 ( -1.346 1.943 0.000) 2.364 5.992 ( -0.056 -3.165 0.000) 3.165 6.015 ( 2.166 4.009 0.000) 4.556 6.032 ( 2.114 1.347 0.000) 2.507 6.061 ( -3.339 -3.602 0.000) 4.912 6.096 ( -0.272 0.810 0.000) 0.854 6.109 ( 0.085 -0.386 0.000) 0.396 6.135 ( 1.055 0.356 0.000) 1.114 6.162 ( -2.040 2.250 0.000) 3.038 6.181 ( -1.975 1.959 0.000) 2.782 6.217 ( -1.894 -1.723 0.000) 2.560 6.219 ( -2.714 -4.794 0.000) 5.509 6.227 ( -3.776 -0.179 0.000) 3.780 6.267 ( 0.136 0.411 0.000) 0.433 6.311 ( -0.359 2.185 0.000) 2.215 6.344 ( 1.181 -3.356 0.000) 3.557 6.353 ( 1.645 0.279 0.000) 1.668 6.369 ( 0.494 -1.529 0.000) 1.606 6.381 ( -0.031 4.874 0.000) 4.874 6.437 ( 0.440 3.185 0.000) 3.215 6.464 ( 0.765 3.477 0.000) 3.560 6.474 ( -1.541 -2.232 0.000) 2.713 6.497 ( -0.204 -3.234 0.000) 3.241 6.527 ( 1.244 -1.717 0.000) 2.120 6.527 ( 0.425 -3.721 0.000) 3.745 6.571 ( 0.830 0.973 0.000) 1.279 6.599 ( 0.646 -1.442 0.000) 1.580 6.632 ( 3.420 -0.291 0.000) 3.433 6.636 ( 1.744 0.758 0.000) 1.902 6.643 ( 2.125 -2.962 0.000) 3.645 6.663 ( -0.936 0.417 0.000) 1.025 6.690 ( 3.208 2.006 0.000) 3.784 6.762 ( 4.681 -0.891 0.000) 4.765 6.775 ( 0.555 0.921 0.000) 1.075 6.807 ( 0.855 2.217 0.000) 2.376 6.833 ( 6.665 -0.112 0.000) 6.666 6.907 ( 2.039 -3.490 0.000) 4.042 6.917 ( -2.838 1.601 0.000) 3.258 7.031 ( 5.933 1.065 0.000) 6.028 7.062 ( 4.024 4.201 0.000) 5.818 7.148 ( 0.068 3.139 0.000) 3.140 7.161 ( 3.287 -0.357 0.000) 3.306 7.165 ( 4.789 0.124 0.000) 4.791 7.265 ( 5.074 0.719 0.000) 5.125 7.282 ( 1.493 0.531 0.000) 1.584 7.316 ( -0.312 2.498 0.000) 2.517 7.349 ( 2.084 -0.895 0.000) 2.268 7.383 ( 0.753 -1.061 0.000) 1.301 7.397 ( 8.626 -4.086 0.000) 9.545 7.453 ( -1.864 -2.490 0.000) 3.111 7.509 ( -1.143 0.070 0.000) 1.145 7.544 ( -1.708 -1.200 0.000) 2.087 7.566 ( -0.978 -1.508 0.000) 1.797 7.607 ( -3.982 -0.946 0.000) 4.093 7.693 ( -4.311 0.782 0.000) 4.382 7.719 ( 0.020 1.072 0.000) 1.073 7.736 ( -2.353 0.482 0.000) 2.402 7.772 ( -3.978 -0.037 0.000) 3.979 7.821 ( -2.404 -0.325 0.000) 2.426 7.839 ( -0.636 2.143 0.000) 2.236 7.901 ( 0.405 1.315 0.000) 1.376 7.914 ( -0.703 0.746 0.000) 1.026 7.926 ( 0.216 1.455 0.000) 1.471 7.962 ( -4.430 -3.276 0.000) 5.509 8.008 ( -0.041 -0.106 0.000) 0.114 8.030 ( -1.720 1.485 0.000) 2.272 8.161 ( 0.086 0.495 0.000) 0.503 8.170 ( -6.202 -3.483 0.000) 7.113 8.233 ( -5.694 0.197 0.000) 5.697 8.437 ( 5.001 -0.205 0.000) 5.006 8.503 ( 3.851 0.593 0.000) 3.897 8.619 ( -4.053 -0.138 0.000) 4.055 8.654 ( -3.353 -2.014 0.000) 3.911 8.746 ( 1.629 0.098 0.000) 1.632 8.770 ( 0.567 -0.117 0.000) 0.579 8.794 ( 0.254 0.139 0.000) 0.290 8.809 ( -0.419 -0.062 0.000) 0.423 11.243 ( 0.012 0.482 0.000) 0.482 11.243 ( -0.032 0.173 0.000) 0.176 11.247 ( 0.118 -0.209 0.000) 0.240 11.264 ( -0.890 -0.334 0.000) 0.951 11.320 ( 0.597 -0.223 0.000) 0.637 11.323 ( 0.796 0.029 0.000) 0.797 11.371 ( -0.637 0.023 0.000) 0.638 11.381 ( -0.776 -0.021 0.000) 0.776 ======================= Grid point 3 (4/22) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.298 ( -20.080 3.164 0.000) 20.327 1.298 ( 20.080 -3.164 0.000) 20.327 1.429 ( -21.916 -20.043 0.000) 29.699 1.429 ( 21.916 20.043 0.000) 29.699 1.778 ( 2.067 -3.620 0.000) 4.169 1.778 ( -2.067 3.620 0.000) 4.169 1.946 ( -5.218 -13.452 0.000) 14.428 1.946 ( 5.218 13.452 0.000) 14.428 2.044 ( -12.793 -11.558 0.000) 17.241 2.044 ( 12.793 11.558 0.000) 17.241 2.146 ( 1.535 -1.739 0.000) 2.320 2.146 ( -1.535 1.739 0.000) 2.320 2.216 ( -10.857 4.157 0.000) 11.625 2.216 ( 10.857 -4.157 0.000) 11.625 2.246 ( -0.272 -4.850 0.000) 4.858 2.246 ( 0.272 4.850 0.000) 4.858 2.267 ( -2.500 -1.925 0.000) 3.155 2.267 ( 2.500 1.925 0.000) 3.155 2.404 ( 5.359 -5.870 0.000) 7.948 2.404 ( -5.359 5.870 0.000) 7.948 2.493 ( 2.955 -4.605 0.000) 5.471 2.493 ( -2.955 4.605 0.000) 5.471 2.510 ( -15.778 5.715 0.000) 16.781 2.510 ( 15.778 -5.715 0.000) 16.781 2.595 ( 5.840 -14.475 0.000) 15.609 2.595 ( -5.840 14.475 0.000) 15.609 2.738 ( -2.341 -3.694 0.000) 4.374 2.738 ( 2.341 3.694 0.000) 4.374 2.897 ( -3.546 -9.329 0.000) 9.980 2.897 ( 3.546 9.329 0.000) 9.980 2.967 ( 2.541 -6.958 0.000) 7.408 2.967 ( -2.541 6.958 0.000) 7.408 3.241 ( 19.305 -10.870 0.000) 22.155 3.241 ( -19.305 10.870 0.000) 22.155 3.315 ( -0.051 -11.257 0.000) 11.257 3.315 ( 0.051 11.257 0.000) 11.257 3.471 ( -0.731 -2.971 0.000) 3.059 3.471 ( 0.731 2.971 0.000) 3.059 3.502 ( 2.641 -2.050 0.000) 3.343 3.502 ( -2.641 2.050 0.000) 3.343 3.526 ( -8.442 -2.890 0.000) 8.923 3.526 ( 8.442 2.890 0.000) 8.923 3.602 ( -8.394 -8.903 0.000) 12.236 3.602 ( 8.394 8.903 0.000) 12.236 3.662 ( -3.619 -1.826 0.000) 4.053 3.662 ( 3.619 1.826 0.000) 4.053 3.842 ( 3.364 -2.393 0.000) 4.128 3.842 ( -3.364 2.393 0.000) 4.128 3.910 ( 4.021 -4.554 0.000) 6.075 3.910 ( -4.021 4.554 0.000) 6.075 4.013 ( -3.645 -0.416 0.000) 3.669 4.013 ( 3.645 0.416 0.000) 3.669 4.071 ( -3.691 1.078 0.000) 3.845 4.071 ( 3.691 -1.078 0.000) 3.845 4.163 ( -2.914 1.256 0.000) 3.173 4.163 ( 2.914 -1.256 0.000) 3.173 4.305 ( -0.206 -1.498 0.000) 1.513 4.305 ( 0.206 1.498 0.000) 1.513 4.352 ( -3.690 -0.682 0.000) 3.753 4.352 ( 3.690 0.682 0.000) 3.753 4.503 ( -4.957 -2.224 0.000) 5.433 4.503 ( 4.957 2.224 0.000) 5.433 4.542 ( -0.662 -3.539 0.000) 3.600 4.542 ( 0.662 3.539 0.000) 3.600 4.668 ( -4.245 0.146 0.000) 4.247 4.668 ( 4.245 -0.146 0.000) 4.247 4.699 ( -0.205 -1.494 0.000) 1.508 4.699 ( 0.205 1.494 0.000) 1.508 4.762 ( -0.179 -7.644 0.000) 7.646 4.762 ( 0.179 7.644 0.000) 7.646 4.837 ( -2.542 -4.594 0.000) 5.250 4.837 ( 2.542 4.594 0.000) 5.250 5.196 ( -1.026 -1.045 0.000) 1.465 5.196 ( 1.026 1.045 0.000) 1.465 5.228 ( 0.014 -0.717 0.000) 0.717 5.228 ( -0.014 0.717 0.000) 0.717 5.398 ( -1.139 -1.562 0.000) 1.933 5.398 ( 1.139 1.562 0.000) 1.933 5.409 ( -1.656 0.117 0.000) 1.660 5.409 ( 1.656 -0.117 0.000) 1.660 5.610 ( -0.970 -0.546 0.000) 1.113 5.610 ( 0.970 0.546 0.000) 1.113 5.676 ( 0.420 -2.211 0.000) 2.251 5.676 ( -0.420 2.211 0.000) 2.251 5.737 ( 2.547 -2.376 0.000) 3.484 5.737 ( -2.547 2.376 0.000) 3.484 5.852 ( -0.154 -1.229 0.000) 1.239 5.852 ( 0.154 1.229 0.000) 1.239 5.971 ( -0.758 -4.138 0.000) 4.207 5.971 ( 0.758 4.138 0.000) 4.207 5.986 ( -3.902 -4.350 0.000) 5.844 5.986 ( 3.902 4.350 0.000) 5.844 6.069 ( -1.507 -2.937 0.000) 3.301 6.069 ( 1.507 2.937 0.000) 3.301 6.106 ( 1.053 -0.841 0.000) 1.348 6.106 ( -1.053 0.841 0.000) 1.348 6.144 ( 0.838 -0.851 0.000) 1.195 6.144 ( -0.838 0.851 0.000) 1.195 6.174 ( -1.512 -4.248 0.000) 4.510 6.174 ( 1.512 4.248 0.000) 4.510 6.183 ( 0.043 -3.223 0.000) 3.223 6.183 ( -0.043 3.223 0.000) 3.223 6.294 ( 1.486 -1.567 0.000) 2.160 6.294 ( -1.486 1.567 0.000) 2.160 6.359 ( 0.563 -4.396 0.000) 4.432 6.359 ( -0.563 4.396 0.000) 4.432 6.386 ( 0.560 -0.441 0.000) 0.713 6.386 ( -0.560 0.441 0.000) 0.713 6.435 ( -1.339 -2.814 0.000) 3.116 6.435 ( 1.339 2.814 0.000) 3.116 6.491 ( -1.090 -6.455 0.000) 6.546 6.491 ( 1.090 6.455 0.000) 6.546 6.537 ( -0.315 -2.125 0.000) 2.148 6.537 ( 0.315 2.125 0.000) 2.148 6.590 ( -1.355 -5.400 0.000) 5.567 6.590 ( 1.355 5.400 0.000) 5.567 6.648 ( -0.517 -2.394 0.000) 2.449 6.648 ( 0.517 2.394 0.000) 2.449 6.667 ( 0.190 -2.128 0.000) 2.137 6.667 ( -0.190 2.128 0.000) 2.137 6.751 ( -2.886 -2.905 0.000) 4.095 6.751 ( 2.886 2.905 0.000) 4.095 6.815 ( 0.847 -3.450 0.000) 3.553 6.815 ( -0.847 3.450 0.000) 3.553 6.877 ( 1.049 -2.782 0.000) 2.973 6.877 ( -1.049 2.782 0.000) 2.973 7.033 ( -7.877 1.422 0.000) 8.004 7.033 ( 7.877 -1.422 0.000) 8.004 7.118 ( 1.688 -3.704 0.000) 4.071 7.118 ( -1.688 3.704 0.000) 4.071 7.215 ( -1.309 -0.967 0.000) 1.628 7.215 ( 1.309 0.967 0.000) 1.628 7.259 ( 0.379 -1.078 0.000) 1.142 7.259 ( -0.379 1.078 0.000) 1.142 7.376 ( -1.107 -0.454 0.000) 1.196 7.376 ( 1.107 0.454 0.000) 1.196 7.403 ( -2.474 -1.536 0.000) 2.912 7.403 ( 2.474 1.536 0.000) 2.912 7.506 ( -1.644 -0.761 0.000) 1.811 7.506 ( 1.644 0.761 0.000) 1.811 7.556 ( -3.567 0.758 0.000) 3.647 7.556 ( 3.567 -0.758 0.000) 3.647 7.586 ( -4.991 2.045 0.000) 5.393 7.586 ( 4.991 -2.045 0.000) 5.393 7.711 ( -1.862 0.527 0.000) 1.935 7.711 ( 1.862 -0.527 0.000) 1.935 7.774 ( -3.360 -1.843 0.000) 3.832 7.774 ( 3.360 1.843 0.000) 3.832 7.850 ( -2.939 -2.532 0.000) 3.879 7.850 ( 2.939 2.532 0.000) 3.879 7.911 ( -0.322 -1.069 0.000) 1.116 7.911 ( 0.322 1.069 0.000) 1.116 7.975 ( -3.315 -2.277 0.000) 4.021 7.975 ( 3.315 2.277 0.000) 4.021 8.065 ( -4.228 -1.378 0.000) 4.447 8.065 ( 4.228 1.378 0.000) 4.447 8.170 ( -1.370 -1.307 0.000) 1.893 8.170 ( 1.370 1.307 0.000) 1.893 8.533 ( -5.087 0.078 0.000) 5.088 8.533 ( 5.087 -0.078 0.000) 5.088 8.581 ( -4.319 -1.103 0.000) 4.458 8.581 ( 4.319 1.103 0.000) 4.458 8.770 ( -0.687 -0.166 0.000) 0.707 8.770 ( 0.687 0.166 0.000) 0.707 8.800 ( -0.434 -0.243 0.000) 0.498 8.800 ( 0.434 0.243 0.000) 0.498 11.243 ( 0.001 -0.527 0.000) 0.527 11.243 ( -0.001 0.527 0.000) 0.527 11.252 ( -0.459 -0.454 0.000) 0.646 11.252 ( 0.459 0.454 0.000) 0.646 11.329 ( -0.220 0.099 0.000) 0.241 11.329 ( 0.220 -0.099 0.000) 0.241 11.368 ( -0.408 -0.029 0.000) 0.409 11.368 ( 0.408 0.029 0.000) 0.409 ======================= Grid point 8 (5/22) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.628 ( 16.636 17.430 0.000) 24.095 0.665 ( 32.919 1.757 0.000) 32.965 1.266 ( 24.580 40.590 0.000) 47.452 1.555 ( 8.350 0.497 0.000) 8.365 1.591 ( 1.681 -3.820 0.000) 4.173 1.761 ( 8.896 12.909 0.000) 15.677 1.813 ( 5.937 6.359 0.000) 8.699 1.989 ( -5.829 -12.881 0.000) 14.139 2.003 ( -13.960 -6.943 0.000) 15.591 2.049 ( -0.887 -9.248 0.000) 9.290 2.148 ( -6.064 -3.263 0.000) 6.886 2.212 ( 4.412 -4.507 0.000) 6.307 2.215 ( -8.962 5.135 0.000) 10.328 2.278 ( -10.133 -10.811 0.000) 14.817 2.311 ( -5.231 -4.754 0.000) 7.069 2.371 ( -4.107 0.666 0.000) 4.161 2.404 ( -4.641 1.002 0.000) 4.748 2.457 ( -3.036 -0.444 0.000) 3.068 2.482 ( -7.285 -14.193 0.000) 15.954 2.516 ( 0.964 -4.984 0.000) 5.076 2.540 ( 4.207 -4.092 0.000) 5.869 2.566 ( -8.834 4.019 0.000) 9.705 2.612 ( 9.239 -1.439 0.000) 9.350 2.664 ( -3.115 1.392 0.000) 3.412 2.712 ( 8.673 -0.236 0.000) 8.676 2.723 ( -5.820 6.381 0.000) 8.636 2.734 ( -10.357 2.367 0.000) 10.624 2.774 ( -15.117 9.739 0.000) 17.983 2.828 ( -3.640 -1.998 0.000) 4.152 2.850 ( -4.156 4.171 0.000) 5.888 2.870 ( -5.818 1.458 0.000) 5.998 2.890 ( 7.055 3.696 0.000) 7.965 3.058 ( 4.210 -7.386 0.000) 8.502 3.073 ( 6.346 5.882 0.000) 8.652 3.130 ( 11.762 -9.690 0.000) 15.239 3.161 ( -0.628 -2.161 0.000) 2.251 3.244 ( 11.741 6.420 0.000) 13.381 3.356 ( 21.789 -5.600 0.000) 22.497 3.367 ( 9.046 5.523 0.000) 10.599 3.490 ( 7.695 12.385 0.000) 14.581 3.507 ( 5.017 3.599 0.000) 6.174 3.567 ( 6.262 12.132 0.000) 13.653 3.588 ( 3.569 15.836 0.000) 16.234 3.695 ( 0.007 -6.580 0.000) 6.580 3.746 ( -10.473 -11.722 0.000) 15.719 3.835 ( -4.956 -4.368 0.000) 6.606 3.846 ( -9.598 3.855 0.000) 10.344 3.931 ( -2.678 -7.878 0.000) 8.321 3.964 ( -2.209 -2.935 0.000) 3.673 3.998 ( -2.168 -2.573 0.000) 3.365 4.071 ( -0.900 -4.716 0.000) 4.801 4.110 ( -6.510 1.944 0.000) 6.794 4.177 ( -3.120 -7.345 0.000) 7.980 4.184 ( 1.047 0.207 0.000) 1.067 4.233 ( -7.878 5.826 0.000) 9.798 4.258 ( 2.713 -0.241 0.000) 2.724 4.263 ( -1.246 -1.074 0.000) 1.645 4.316 ( 0.577 -0.093 0.000) 0.584 4.336 ( -0.087 -3.524 0.000) 3.525 4.396 ( -5.108 3.007 0.000) 5.927 4.419 ( 1.401 -5.099 0.000) 5.288 4.449 ( 1.895 0.997 0.000) 2.141 4.533 ( -3.639 0.117 0.000) 3.641 4.538 ( -2.453 -1.469 0.000) 2.859 4.574 ( 4.133 4.956 0.000) 6.454 4.583 ( 1.956 -2.502 0.000) 3.176 4.596 ( 5.764 0.213 0.000) 5.768 4.700 ( 3.337 5.181 0.000) 6.163 4.724 ( -6.690 -5.141 0.000) 8.438 4.772 ( -3.295 -6.523 0.000) 7.308 4.952 ( 3.020 3.262 0.000) 4.445 4.965 ( -0.043 4.658 0.000) 4.658 5.147 ( 3.621 -0.195 0.000) 3.626 5.188 ( 0.309 -0.739 0.000) 0.801 5.193 ( 0.663 1.231 0.000) 1.399 5.238 ( -1.151 -0.064 0.000) 1.153 5.383 ( -0.037 -0.896 0.000) 0.897 5.398 ( 0.338 -0.239 0.000) 0.414 5.405 ( 0.495 0.629 0.000) 0.800 5.419 ( 0.585 2.370 0.000) 2.441 5.650 ( -4.113 -4.688 0.000) 6.237 5.669 ( -2.998 -3.236 0.000) 4.411 5.715 ( -0.631 -0.354 0.000) 0.724 5.731 ( -5.078 -6.818 0.000) 8.501 5.755 ( -5.534 -1.181 0.000) 5.658 5.851 ( -1.013 -3.434 0.000) 3.580 5.885 ( -2.992 0.486 0.000) 3.031 5.894 ( 1.363 -0.439 0.000) 1.432 5.926 ( 2.149 -1.577 0.000) 2.666 5.935 ( 2.697 1.021 0.000) 2.884 5.973 ( 2.603 -3.001 0.000) 3.973 6.014 ( -1.225 -0.591 0.000) 1.360 6.046 ( -1.177 -0.305 0.000) 1.216 6.080 ( -0.096 1.357 0.000) 1.360 6.130 ( 2.660 1.030 0.000) 2.853 6.139 ( -2.967 -2.403 0.000) 3.819 6.149 ( 0.770 -0.531 0.000) 0.935 6.196 ( -6.082 -1.456 0.000) 6.254 6.200 ( -0.628 2.318 0.000) 2.401 6.229 ( -0.989 -1.099 0.000) 1.478 6.266 ( 2.216 -0.428 0.000) 2.257 6.272 ( -1.150 -8.102 0.000) 8.184 6.282 ( -3.347 -3.821 0.000) 5.080 6.310 ( -0.543 -0.260 0.000) 0.602 6.348 ( 0.279 0.072 0.000) 0.288 6.367 ( -3.164 1.942 0.000) 3.712 6.373 ( -1.763 -0.947 0.000) 2.001 6.400 ( -5.113 -1.557 0.000) 5.345 6.401 ( 5.351 0.019 0.000) 5.351 6.433 ( -7.906 1.786 0.000) 8.105 6.442 ( 3.788 -2.316 0.000) 4.440 6.456 ( 2.439 0.735 0.000) 2.548 6.501 ( 3.599 1.504 0.000) 3.901 6.523 ( -0.133 2.915 0.000) 2.918 6.553 ( -0.341 -0.177 0.000) 0.385 6.553 ( 0.684 1.528 0.000) 1.674 6.589 ( 1.992 3.750 0.000) 4.246 6.607 ( 3.704 6.496 0.000) 7.477 6.616 ( 2.935 0.953 0.000) 3.086 6.669 ( 2.192 0.109 0.000) 2.195 6.701 ( 6.270 4.003 0.000) 7.438 6.728 ( -0.643 2.480 0.000) 2.562 6.740 ( 2.025 3.172 0.000) 3.763 6.789 ( 3.037 -0.077 0.000) 3.038 6.884 ( -1.562 2.337 0.000) 2.811 6.885 ( -3.328 0.928 0.000) 3.455 6.972 ( 13.010 1.691 0.000) 13.119 6.982 ( 3.529 0.460 0.000) 3.559 7.024 ( 0.125 5.474 0.000) 5.476 7.073 ( 7.614 1.584 0.000) 7.777 7.108 ( 6.636 2.346 0.000) 7.038 7.139 ( 3.204 5.831 0.000) 6.654 7.177 ( 3.966 1.365 0.000) 4.195 7.213 ( 3.993 10.310 0.000) 11.056 7.287 ( -1.684 -0.849 0.000) 1.886 7.324 ( -1.276 -2.707 0.000) 2.993 7.339 ( -0.393 0.224 0.000) 0.453 7.385 ( 0.728 1.489 0.000) 1.657 7.488 ( -3.796 -1.040 0.000) 3.936 7.540 ( -0.965 -1.990 0.000) 2.211 7.559 ( 0.079 1.024 0.000) 1.027 7.578 ( -1.155 0.211 0.000) 1.174 7.681 ( -2.655 -1.508 0.000) 3.053 7.715 ( -1.254 -1.553 0.000) 1.996 7.721 ( 1.040 -0.449 0.000) 1.133 7.783 ( -4.141 -1.935 0.000) 4.571 7.809 ( -1.514 -0.747 0.000) 1.688 7.827 ( -3.357 -4.491 0.000) 5.607 7.843 ( 0.811 -2.053 0.000) 2.207 7.914 ( -0.457 -2.347 0.000) 2.391 7.935 ( -0.387 -1.099 0.000) 1.166 7.957 ( -1.876 -0.246 0.000) 1.892 7.958 ( 2.008 -2.596 0.000) 3.282 7.965 ( -1.293 1.327 0.000) 1.853 8.094 ( -4.693 -4.295 0.000) 6.362 8.157 ( 0.241 -0.185 0.000) 0.304 8.189 ( -8.453 -3.876 0.000) 9.299 8.326 ( -2.780 -4.069 0.000) 4.928 8.386 ( 2.092 2.776 0.000) 3.475 8.463 ( 1.985 1.605 0.000) 2.553 8.671 ( -1.594 -1.310 0.000) 2.064 8.694 ( -3.601 1.511 0.000) 3.905 8.718 ( 0.817 0.588 0.000) 1.007 8.744 ( 1.020 -0.985 0.000) 1.418 8.791 ( 0.195 0.121 0.000) 0.229 8.817 ( 0.042 0.108 0.000) 0.116 11.236 ( -0.013 -0.371 0.000) 0.371 11.237 ( -0.160 -0.259 0.000) 0.305 11.253 ( 0.267 0.398 0.000) 0.479 11.288 ( -0.326 -0.592 0.000) 0.676 11.304 ( -0.126 0.618 0.000) 0.631 11.311 ( 0.407 0.385 0.000) 0.561 11.378 ( -0.610 -0.624 0.000) 0.873 11.387 ( -0.550 -0.537 0.000) 0.769 ======================= Grid point 9 (6/22) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.974 ( 19.519 10.454 0.000) 22.142 1.288 ( 31.266 1.922 0.000) 31.325 1.521 ( -14.691 -10.242 0.000) 17.909 1.674 ( 4.444 7.678 0.000) 8.871 1.751 ( -2.713 -2.995 0.000) 4.041 1.774 ( 1.140 -0.195 0.000) 1.157 1.858 ( 5.626 0.122 0.000) 5.627 1.882 ( 8.652 5.495 0.000) 10.249 2.002 ( -1.070 3.490 0.000) 3.650 2.055 ( -12.094 -8.435 0.000) 14.745 2.059 ( 0.212 -2.802 0.000) 2.810 2.068 ( 14.513 6.197 0.000) 15.781 2.178 ( 8.055 7.101 0.000) 10.739 2.205 ( -5.393 1.329 0.000) 5.554 2.216 ( -10.081 4.119 0.000) 10.890 2.303 ( -0.781 -1.812 0.000) 1.973 2.330 ( -4.426 -8.301 0.000) 9.407 2.353 ( -4.115 -4.950 0.000) 6.437 2.380 ( -5.929 5.455 0.000) 8.057 2.422 ( -3.136 0.688 0.000) 3.211 2.457 ( -13.208 3.764 0.000) 13.734 2.498 ( -8.127 0.397 0.000) 8.137 2.584 ( -3.580 1.839 0.000) 4.024 2.585 ( 3.358 -5.692 0.000) 6.608 2.604 ( -3.099 0.397 0.000) 3.125 2.661 ( 4.835 -1.543 0.000) 5.075 2.739 ( 1.415 -8.306 0.000) 8.426 2.766 ( -3.192 -1.159 0.000) 3.396 2.795 ( 7.349 12.519 0.000) 14.517 2.843 ( 0.504 -2.395 0.000) 2.448 2.967 ( 5.548 -9.385 0.000) 10.903 2.992 ( 4.373 8.696 0.000) 9.733 3.093 ( 2.595 0.108 0.000) 2.597 3.188 ( -1.506 -0.006 0.000) 1.506 3.231 ( 7.799 0.481 0.000) 7.814 3.269 ( 1.705 -12.565 0.000) 12.680 3.411 ( 1.007 -1.907 0.000) 2.157 3.477 ( -7.843 -11.548 0.000) 13.960 3.515 ( 4.469 4.074 0.000) 6.047 3.536 ( -10.218 8.789 0.000) 13.478 3.613 ( 0.761 8.922 0.000) 8.955 3.639 ( 2.701 9.896 0.000) 10.258 3.649 ( 6.818 3.885 0.000) 7.847 3.723 ( 8.183 -2.547 0.000) 8.570 3.740 ( 5.060 4.752 0.000) 6.941 3.760 ( -4.019 -0.624 0.000) 4.067 3.786 ( 15.956 -3.093 0.000) 16.253 3.874 ( 1.601 -3.112 0.000) 3.500 3.914 ( -4.553 6.155 0.000) 7.656 4.003 ( -9.671 4.281 0.000) 10.576 4.014 ( -0.616 2.271 0.000) 2.353 4.027 ( -12.345 7.056 0.000) 14.219 4.033 ( -3.646 1.531 0.000) 3.955 4.076 ( 0.366 -1.550 0.000) 1.593 4.145 ( 0.280 -5.570 0.000) 5.577 4.226 ( -6.113 1.928 0.000) 6.410 4.284 ( 1.772 -3.191 0.000) 3.650 4.305 ( -1.227 1.127 0.000) 1.666 4.343 ( 0.198 -4.592 0.000) 4.597 4.373 ( -6.094 1.099 0.000) 6.193 4.389 ( 2.389 -1.407 0.000) 2.772 4.450 ( -0.222 -6.116 0.000) 6.120 4.481 ( 0.832 -3.644 0.000) 3.738 4.542 ( 0.105 -9.777 0.000) 9.778 4.585 ( -4.862 -4.022 0.000) 6.310 4.642 ( -0.379 -5.649 0.000) 5.661 4.642 ( -0.015 -5.809 0.000) 5.809 4.677 ( 5.826 7.556 0.000) 9.542 4.752 ( 0.676 -4.341 0.000) 4.393 4.771 ( 3.021 5.880 0.000) 6.611 4.948 ( -0.940 7.296 0.000) 7.356 4.958 ( -1.063 7.592 0.000) 7.666 5.198 ( 1.215 1.020 0.000) 1.586 5.203 ( -0.324 -1.930 0.000) 1.957 5.207 ( -0.754 -0.521 0.000) 0.917 5.216 ( 1.463 -1.485 0.000) 2.085 5.389 ( 0.433 -0.782 0.000) 0.894 5.393 ( -0.327 0.102 0.000) 0.342 5.416 ( 0.847 1.865 0.000) 2.048 5.437 ( 0.222 0.666 0.000) 0.702 5.581 ( -2.900 -5.174 0.000) 5.931 5.599 ( -3.324 -3.774 0.000) 5.029 5.651 ( -3.001 -2.545 0.000) 3.935 5.661 ( -2.695 -3.040 0.000) 4.062 5.713 ( -0.235 -0.444 0.000) 0.502 5.805 ( -4.960 -2.800 0.000) 5.696 5.853 ( -0.580 1.324 0.000) 1.446 5.910 ( 0.447 0.925 0.000) 1.028 5.943 ( -1.487 -0.839 0.000) 1.707 5.961 ( -2.409 0.878 0.000) 2.564 6.003 ( 4.738 0.014 0.000) 4.738 6.027 ( 2.824 -4.163 0.000) 5.031 6.029 ( -0.616 -1.995 0.000) 2.088 6.048 ( -5.128 0.299 0.000) 5.137 6.098 ( -2.235 -2.851 0.000) 3.622 6.120 ( 1.035 -0.804 0.000) 1.311 6.127 ( -2.661 2.059 0.000) 3.365 6.173 ( 0.439 1.621 0.000) 1.679 6.187 ( -2.835 1.156 0.000) 3.062 6.189 ( -2.770 -1.730 0.000) 3.266 6.218 ( 2.760 0.148 0.000) 2.764 6.277 ( 0.999 -6.359 0.000) 6.437 6.281 ( -0.640 2.481 0.000) 2.562 6.298 ( -3.054 2.942 0.000) 4.240 6.320 ( 0.488 1.173 0.000) 1.270 6.339 ( 2.831 -0.558 0.000) 2.886 6.357 ( 0.382 1.282 0.000) 1.338 6.377 ( -0.111 -2.580 0.000) 2.583 6.406 ( 0.741 -0.314 0.000) 0.805 6.426 ( -1.176 -0.422 0.000) 1.249 6.475 ( -0.144 -0.964 0.000) 0.974 6.516 ( 0.784 4.158 0.000) 4.231 6.538 ( -0.509 -2.296 0.000) 2.351 6.543 ( 2.021 1.836 0.000) 2.731 6.575 ( 3.385 3.540 0.000) 4.898 6.576 ( 2.632 -2.762 0.000) 3.815 6.633 ( 1.703 3.371 0.000) 3.777 6.668 ( 2.598 1.780 0.000) 3.149 6.687 ( 1.882 5.987 0.000) 6.276 6.708 ( -1.378 2.456 0.000) 2.816 6.713 ( 4.283 0.068 0.000) 4.284 6.773 ( 1.964 2.797 0.000) 3.418 6.798 ( -1.868 2.379 0.000) 3.025 6.839 ( 2.950 0.946 0.000) 3.098 6.851 ( -0.994 -1.336 0.000) 1.665 6.867 ( 5.680 -0.868 0.000) 5.746 7.002 ( -1.734 5.937 0.000) 6.185 7.046 ( 3.445 1.290 0.000) 3.679 7.118 ( 1.800 1.611 0.000) 2.416 7.188 ( 2.741 2.632 0.000) 3.800 7.226 ( -1.700 3.260 0.000) 3.677 7.240 ( 2.274 6.096 0.000) 6.506 7.264 ( 3.621 -2.432 0.000) 4.362 7.270 ( 1.934 -0.878 0.000) 2.124 7.292 ( 8.476 -4.332 0.000) 9.519 7.330 ( 4.136 -0.067 0.000) 4.136 7.345 ( 3.254 0.673 0.000) 3.323 7.394 ( -4.194 -2.494 0.000) 4.880 7.394 ( 0.142 1.909 0.000) 1.914 7.535 ( 0.321 1.365 0.000) 1.403 7.544 ( -1.501 1.166 0.000) 1.900 7.563 ( 0.078 2.115 0.000) 2.116 7.606 ( -3.725 0.723 0.000) 3.795 7.692 ( -3.016 -1.326 0.000) 3.295 7.708 ( -1.976 -1.147 0.000) 2.284 7.738 ( -2.626 -2.652 0.000) 3.732 7.754 ( 1.029 -0.253 0.000) 1.060 7.808 ( -1.657 -1.951 0.000) 2.560 7.853 ( 0.250 -0.275 0.000) 0.372 7.874 ( -5.299 -4.199 0.000) 6.761 7.898 ( -1.767 -1.170 0.000) 2.119 7.934 ( -1.391 0.861 0.000) 1.635 7.945 ( 1.208 -0.153 0.000) 1.218 7.985 ( -0.511 -2.497 0.000) 2.549 8.027 ( -1.375 -1.893 0.000) 2.339 8.038 ( -6.349 -7.467 0.000) 9.801 8.165 ( 0.781 -0.096 0.000) 0.787 8.229 ( -5.892 -1.084 0.000) 5.991 8.451 ( 4.431 1.635 0.000) 4.723 8.518 ( 3.690 0.989 0.000) 3.820 8.621 ( -3.517 0.125 0.000) 3.519 8.636 ( -3.013 0.352 0.000) 3.033 8.742 ( 1.445 -0.493 0.000) 1.527 8.753 ( 0.294 -1.452 0.000) 1.481 8.795 ( 0.268 -0.102 0.000) 0.287 8.811 ( -0.621 0.150 0.000) 0.639 11.237 ( 0.047 -0.281 0.000) 0.285 11.240 ( 0.309 -0.492 0.000) 0.581 11.255 ( 0.031 0.590 0.000) 0.590 11.270 ( -1.145 0.617 0.000) 1.301 11.313 ( 0.713 -0.376 0.000) 0.806 11.322 ( 0.690 -0.078 0.000) 0.694 11.364 ( -0.736 -0.774 0.000) 1.068 11.373 ( -0.894 -0.747 0.000) 1.165 ======================= Grid point 10 (7/22) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -16.921 -3.875 0.000) 17.359 1.357 ( 15.746 6.093 0.000) 16.883 1.398 ( -20.742 7.507 0.000) 22.059 1.621 ( -6.894 -11.687 0.000) 13.569 1.711 ( -1.879 -3.086 0.000) 3.613 1.790 ( 13.005 4.416 0.000) 13.734 1.833 ( -10.897 -4.947 0.000) 11.968 1.878 ( 5.756 9.911 0.000) 11.461 2.092 ( -1.426 -3.055 0.000) 3.372 2.106 ( 9.870 -3.838 0.000) 10.590 2.106 ( -1.518 1.150 0.000) 1.905 2.182 ( -5.713 2.662 0.000) 6.303 2.185 ( 2.567 -2.866 0.000) 3.847 2.189 ( 0.796 -1.898 0.000) 2.058 2.295 ( -3.374 1.403 0.000) 3.654 2.302 ( 3.617 -0.312 0.000) 3.631 2.328 ( -6.706 4.536 0.000) 8.096 2.330 ( 1.763 -5.522 0.000) 5.796 2.385 ( 15.498 10.648 0.000) 18.803 2.388 ( 12.191 6.430 0.000) 13.783 2.429 ( -0.569 -5.231 0.000) 5.262 2.476 ( 13.857 4.543 0.000) 14.583 2.511 ( -1.835 4.986 0.000) 5.313 2.567 ( 6.295 4.227 0.000) 7.583 2.576 ( -3.806 -9.095 0.000) 9.859 2.699 ( -13.402 3.241 0.000) 13.789 2.743 ( 3.488 -2.206 0.000) 4.128 2.788 ( -11.488 0.726 0.000) 11.511 2.854 ( 1.216 -4.547 0.000) 4.707 2.932 ( 9.073 2.955 0.000) 9.542 2.992 ( -1.899 -9.545 0.000) 9.732 3.043 ( 0.328 0.743 0.000) 0.813 3.068 ( 10.825 5.093 0.000) 11.963 3.116 ( -0.669 -1.612 0.000) 1.745 3.174 ( -9.004 -15.845 0.000) 18.224 3.267 ( -8.571 -7.494 0.000) 11.385 3.276 ( -3.845 -7.047 0.000) 8.028 3.434 ( 0.265 2.137 0.000) 2.153 3.528 ( 5.955 3.433 0.000) 6.873 3.531 ( -13.348 8.700 0.000) 15.933 3.638 ( 1.111 7.655 0.000) 7.735 3.663 ( -16.119 8.614 0.000) 18.276 3.671 ( -4.511 1.548 0.000) 4.770 3.711 ( 9.075 2.924 0.000) 9.534 3.729 ( -4.771 9.048 0.000) 10.229 3.798 ( 1.313 6.626 0.000) 6.755 3.824 ( 4.924 1.544 0.000) 5.160 3.845 ( 7.135 -2.837 0.000) 7.678 3.921 ( -3.478 4.815 0.000) 5.940 3.973 ( -2.678 -0.407 0.000) 2.709 4.010 ( 7.142 -0.686 0.000) 7.175 4.030 ( 1.705 4.898 0.000) 5.187 4.076 ( 1.493 2.487 0.000) 2.901 4.081 ( -3.163 0.867 0.000) 3.280 4.132 ( 7.321 -2.595 0.000) 7.767 4.206 ( 3.151 2.833 0.000) 4.237 4.282 ( 0.863 -1.823 0.000) 2.017 4.314 ( 1.129 -2.209 0.000) 2.481 4.324 ( -1.162 -4.888 0.000) 5.024 4.335 ( 1.974 -0.306 0.000) 1.997 4.402 ( -4.429 -6.512 0.000) 7.876 4.450 ( -1.590 -3.101 0.000) 3.485 4.482 ( 3.536 -4.465 0.000) 5.696 4.520 ( -0.189 -4.680 0.000) 4.684 4.576 ( 3.038 -6.491 0.000) 7.167 4.594 ( -3.331 -8.109 0.000) 8.766 4.628 ( -2.726 -8.546 0.000) 8.970 4.735 ( -1.485 -2.791 0.000) 3.162 4.767 ( -3.381 7.909 0.000) 8.601 4.770 ( 1.832 4.059 0.000) 4.453 4.944 ( 0.679 8.599 0.000) 8.626 4.969 ( 2.456 7.622 0.000) 8.008 5.172 ( -1.716 -1.571 0.000) 2.326 5.205 ( -0.325 -0.390 0.000) 0.508 5.211 ( -0.070 -0.968 0.000) 0.971 5.229 ( 0.092 -0.894 0.000) 0.899 5.380 ( -1.089 -0.310 0.000) 1.132 5.401 ( 0.804 -0.478 0.000) 0.936 5.421 ( -1.227 0.981 0.000) 1.571 5.441 ( 1.740 2.010 0.000) 2.659 5.560 ( 0.574 -4.761 0.000) 4.795 5.564 ( -0.527 -3.741 0.000) 3.778 5.646 ( 1.655 -3.908 0.000) 4.244 5.652 ( 2.373 -0.724 0.000) 2.481 5.690 ( -2.701 -0.366 0.000) 2.726 5.730 ( -1.337 -2.496 0.000) 2.831 5.859 ( 1.071 1.668 0.000) 1.982 5.882 ( -0.772 1.732 0.000) 1.896 5.926 ( 0.076 0.615 0.000) 0.620 5.949 ( -3.978 -2.468 0.000) 4.682 5.985 ( 2.333 -1.541 0.000) 2.796 6.003 ( -2.944 -2.710 0.000) 4.002 6.035 ( -2.233 -4.136 0.000) 4.700 6.079 ( 0.424 -3.665 0.000) 3.690 6.095 ( 4.058 2.748 0.000) 4.901 6.109 ( 0.932 -0.632 0.000) 1.127 6.131 ( -1.864 2.012 0.000) 2.743 6.131 ( -1.674 -1.160 0.000) 2.036 6.154 ( 0.976 0.741 0.000) 1.225 6.207 ( 2.206 -0.125 0.000) 2.209 6.253 ( -0.639 0.825 0.000) 1.044 6.276 ( -0.556 4.475 0.000) 4.510 6.281 ( 0.811 2.149 0.000) 2.297 6.289 ( 1.470 -1.612 0.000) 2.181 6.340 ( -2.172 2.518 0.000) 3.325 6.348 ( 0.498 1.259 0.000) 1.354 6.369 ( 0.160 -0.891 0.000) 0.905 6.391 ( 2.381 -0.266 0.000) 2.396 6.422 ( 1.123 -2.921 0.000) 3.129 6.423 ( 1.114 0.280 0.000) 1.148 6.445 ( -2.211 1.010 0.000) 2.431 6.515 ( -0.473 2.678 0.000) 2.719 6.537 ( 0.447 -0.942 0.000) 1.042 6.541 ( -2.607 -3.703 0.000) 4.529 6.602 ( 0.105 -1.787 0.000) 1.790 6.609 ( 0.421 3.480 0.000) 3.505 6.666 ( -2.469 2.081 0.000) 3.229 6.682 ( -1.407 1.336 0.000) 1.940 6.692 ( 4.079 3.546 0.000) 5.405 6.695 ( -1.024 1.362 0.000) 1.705 6.750 ( -1.367 2.240 0.000) 2.624 6.772 ( 0.720 1.567 0.000) 1.725 6.820 ( 3.575 2.247 0.000) 4.222 6.844 ( -0.823 1.159 0.000) 1.421 6.888 ( 3.651 3.678 0.000) 5.183 6.954 ( -3.806 2.770 0.000) 4.707 7.007 ( 7.031 -1.515 0.000) 7.192 7.045 ( -7.852 -0.948 0.000) 7.909 7.090 ( 0.487 1.715 0.000) 1.783 7.172 ( -6.312 1.392 0.000) 6.464 7.207 ( -0.715 0.186 0.000) 0.739 7.224 ( 0.976 -0.847 0.000) 1.292 7.254 ( -0.953 1.200 0.000) 1.532 7.263 ( -1.391 0.033 0.000) 1.392 7.342 ( -2.064 -1.236 0.000) 2.406 7.385 ( -0.590 0.867 0.000) 1.049 7.405 ( 1.646 0.789 0.000) 1.826 7.424 ( 3.077 0.233 0.000) 3.086 7.503 ( 8.750 -1.522 0.000) 8.881 7.520 ( -0.655 2.322 0.000) 2.412 7.560 ( 2.983 1.983 0.000) 3.582 7.566 ( -2.715 -0.090 0.000) 2.717 7.594 ( 2.739 2.542 0.000) 3.737 7.627 ( -0.781 1.115 0.000) 1.361 7.690 ( 0.142 -2.354 0.000) 2.359 7.703 ( -4.412 -3.162 0.000) 5.428 7.727 ( -2.986 -0.251 0.000) 2.996 7.782 ( 2.089 -0.383 0.000) 2.124 7.811 ( -1.296 -0.620 0.000) 1.436 7.869 ( 1.309 -0.745 0.000) 1.506 7.886 ( 0.302 -1.681 0.000) 1.707 7.898 ( -4.306 -4.153 0.000) 5.982 7.932 ( 1.119 0.106 0.000) 1.124 7.980 ( 1.718 -1.493 0.000) 2.276 7.998 ( -1.417 -4.376 0.000) 4.600 8.036 ( 2.383 -3.828 0.000) 4.509 8.157 ( -1.519 -0.285 0.000) 1.546 8.191 ( 2.193 0.354 0.000) 2.221 8.531 ( 3.161 0.167 0.000) 3.165 8.537 ( -4.148 0.507 0.000) 4.179 8.581 ( -1.958 1.060 0.000) 2.226 8.601 ( 3.811 0.683 0.000) 3.872 8.756 ( -0.227 -1.317 0.000) 1.336 8.761 ( 0.376 -1.146 0.000) 1.206 8.797 ( -0.687 -0.029 0.000) 0.688 8.803 ( 0.607 -0.009 0.000) 0.607 11.236 ( -0.150 -0.194 0.000) 0.246 11.243 ( -0.199 -0.435 0.000) 0.478 11.255 ( -0.226 0.782 0.000) 0.814 11.260 ( 0.511 0.484 0.000) 0.704 11.325 ( 0.382 -0.331 0.000) 0.505 11.328 ( -0.251 -0.219 0.000) 0.333 11.359 ( -0.440 -0.896 0.000) 0.998 11.359 ( 0.428 -0.942 0.000) 1.034 ======================= Grid point 12 (8/22) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 0.829 ( -14.864 11.117 0.000) 18.562 1.000 ( -21.539 10.713 0.000) 24.056 1.551 ( -0.319 -7.098 0.000) 7.105 1.590 ( 0.493 2.266 0.000) 2.319 1.728 ( 6.796 -4.007 0.000) 7.889 1.762 ( 7.338 -0.982 0.000) 7.403 1.793 ( 1.672 -3.980 0.000) 4.317 2.042 ( -2.363 -2.425 0.000) 3.386 2.043 ( -32.833 16.453 0.000) 36.725 2.099 ( -10.160 4.715 0.000) 11.200 2.107 ( -1.626 -1.822 0.000) 2.442 2.146 ( 1.985 -4.103 0.000) 4.558 2.159 ( -0.290 -0.248 0.000) 0.382 2.245 ( 2.933 -1.450 0.000) 3.272 2.267 ( -2.622 2.897 0.000) 3.907 2.274 ( 19.065 9.792 0.000) 21.433 2.336 ( 4.991 -3.463 0.000) 6.075 2.359 ( -4.807 -9.740 0.000) 10.862 2.372 ( 9.892 3.571 0.000) 10.517 2.457 ( -0.434 3.755 0.000) 3.780 2.482 ( 9.396 -2.785 0.000) 9.800 2.504 ( -1.203 -0.412 0.000) 1.272 2.510 ( -2.073 -5.675 0.000) 6.042 2.641 ( 9.485 7.705 0.000) 12.220 2.699 ( 8.813 4.597 0.000) 9.940 2.721 ( -0.618 -3.302 0.000) 3.359 2.786 ( 5.760 -1.577 0.000) 5.972 2.848 ( 2.886 -2.037 0.000) 3.532 2.923 ( 4.140 -2.898 0.000) 5.054 2.926 ( -4.479 -14.698 0.000) 15.366 2.965 ( -11.434 -14.069 0.000) 18.130 2.998 ( -4.209 1.993 0.000) 4.657 3.057 ( 3.190 -1.309 0.000) 3.448 3.092 ( -7.180 -7.844 0.000) 10.634 3.105 ( -18.154 2.513 0.000) 18.327 3.158 ( 3.685 16.725 0.000) 17.127 3.270 ( 1.743 6.992 0.000) 7.206 3.332 ( -10.056 9.935 0.000) 14.136 3.395 ( 15.932 -8.080 0.000) 17.864 3.504 ( -6.977 5.478 0.000) 8.870 3.527 ( 0.245 6.430 0.000) 6.435 3.638 ( -5.244 2.108 0.000) 5.652 3.671 ( 4.735 0.339 0.000) 4.747 3.758 ( 4.674 0.848 0.000) 4.750 3.787 ( -2.758 1.962 0.000) 3.384 3.808 ( -3.542 0.033 0.000) 3.542 3.839 ( -5.055 0.044 0.000) 5.055 3.887 ( 3.650 -0.950 0.000) 3.772 3.906 ( -3.178 -0.712 0.000) 3.257 3.964 ( 6.518 4.392 0.000) 7.860 3.973 ( -1.445 7.144 0.000) 7.289 4.081 ( 1.759 -1.461 0.000) 2.287 4.119 ( 4.136 4.074 0.000) 5.806 4.143 ( 7.428 1.985 0.000) 7.689 4.192 ( -4.778 -6.274 0.000) 7.886 4.268 ( -1.812 -0.589 0.000) 1.905 4.277 ( 7.514 0.167 0.000) 7.516 4.343 ( -2.573 -4.285 0.000) 4.998 4.345 ( -0.171 -4.025 0.000) 4.029 4.362 ( -1.785 2.230 0.000) 2.857 4.367 ( 5.103 -0.287 0.000) 5.111 4.453 ( 2.294 -4.508 0.000) 5.058 4.493 ( 2.299 -2.427 0.000) 3.343 4.530 ( -5.053 -9.893 0.000) 11.109 4.564 ( 1.889 0.823 0.000) 2.061 4.604 ( 2.279 -7.327 0.000) 7.673 4.662 ( 4.768 -3.348 0.000) 5.826 4.676 ( -2.788 -7.156 0.000) 7.680 4.679 ( -4.919 6.732 0.000) 8.337 4.768 ( -2.081 4.879 0.000) 5.305 4.967 ( 1.115 8.249 0.000) 8.324 5.008 ( 0.515 5.988 0.000) 6.010 5.144 ( -0.784 -0.385 0.000) 0.874 5.191 ( -0.941 -1.362 0.000) 1.655 5.209 ( -0.269 -0.695 0.000) 0.745 5.231 ( 0.422 -1.033 0.000) 1.116 5.369 ( 0.252 -0.053 0.000) 0.257 5.404 ( -0.539 0.203 0.000) 0.576 5.410 ( -0.064 1.050 0.000) 1.051 5.455 ( -0.785 0.195 0.000) 0.809 5.579 ( 2.409 -4.054 0.000) 4.716 5.601 ( 3.652 -3.419 0.000) 5.003 5.663 ( 0.563 -2.908 0.000) 2.962 5.687 ( 2.386 -3.597 0.000) 4.317 5.729 ( 0.884 -3.129 0.000) 3.252 5.754 ( 7.139 0.424 0.000) 7.151 5.875 ( 0.411 2.280 0.000) 2.317 5.884 ( 0.450 -0.067 0.000) 0.455 5.911 ( 0.773 0.591 0.000) 0.973 5.944 ( -1.181 -2.600 0.000) 2.856 5.975 ( 2.729 0.900 0.000) 2.873 5.977 ( -3.052 -1.688 0.000) 3.488 6.028 ( 1.712 -1.732 0.000) 2.436 6.094 ( -0.683 -0.390 0.000) 0.787 6.105 ( 2.406 -1.602 0.000) 2.891 6.118 ( 1.284 2.257 0.000) 2.597 6.120 ( -0.122 -1.655 0.000) 1.659 6.161 ( 2.346 -0.056 0.000) 2.346 6.172 ( 1.204 0.126 0.000) 1.211 6.243 ( -1.830 -3.182 0.000) 3.671 6.251 ( 1.341 2.005 0.000) 2.412 6.255 ( -1.152 1.645 0.000) 2.008 6.279 ( -4.031 1.232 0.000) 4.215 6.292 ( 3.723 -0.072 0.000) 3.724 6.310 ( -0.188 1.233 0.000) 1.247 6.364 ( -0.407 -0.906 0.000) 0.994 6.375 ( 2.753 4.219 0.000) 5.037 6.404 ( -2.118 1.214 0.000) 2.441 6.429 ( 0.195 2.500 0.000) 2.508 6.435 ( -1.122 -8.284 0.000) 8.360 6.448 ( 1.887 0.898 0.000) 2.090 6.479 ( -2.975 -5.494 0.000) 6.248 6.509 ( 0.036 2.897 0.000) 2.897 6.544 ( -0.090 -0.049 0.000) 0.102 6.572 ( -2.919 -2.541 0.000) 3.870 6.609 ( -0.201 3.417 0.000) 3.423 6.630 ( -0.833 3.588 0.000) 3.684 6.630 ( -4.270 -0.350 0.000) 4.284 6.662 ( -0.973 1.551 0.000) 1.831 6.740 ( -1.760 5.187 0.000) 5.478 6.753 ( 0.603 1.537 0.000) 1.651 6.775 ( 1.050 3.952 0.000) 4.089 6.792 ( -5.302 2.676 0.000) 5.939 6.833 ( -7.876 -0.202 0.000) 7.879 6.875 ( 2.019 -2.467 0.000) 3.188 6.937 ( -3.663 -2.261 0.000) 4.305 6.952 ( 2.720 10.845 0.000) 11.181 7.034 ( -6.151 2.868 0.000) 6.787 7.069 ( -1.029 6.272 0.000) 6.356 7.098 ( 1.319 -2.311 0.000) 2.661 7.197 ( -4.532 1.735 0.000) 4.853 7.202 ( -1.155 3.556 0.000) 3.739 7.255 ( -3.993 -2.199 0.000) 4.558 7.258 ( 1.124 -1.626 0.000) 1.977 7.274 ( 0.381 0.889 0.000) 0.967 7.354 ( -2.154 -0.273 0.000) 2.171 7.405 ( -6.312 -1.369 0.000) 6.459 7.409 ( -0.835 1.382 0.000) 1.615 7.505 ( -2.213 -2.723 0.000) 3.508 7.516 ( -0.525 3.588 0.000) 3.627 7.573 ( 0.315 1.282 0.000) 1.320 7.588 ( -1.982 1.189 0.000) 2.311 7.634 ( 3.217 1.177 0.000) 3.426 7.668 ( 4.123 -1.539 0.000) 4.401 7.691 ( 2.857 -0.463 0.000) 2.894 7.730 ( 4.861 -3.810 0.000) 6.176 7.735 ( 2.373 -1.236 0.000) 2.675 7.809 ( 1.049 0.560 0.000) 1.189 7.816 ( -1.585 -3.026 0.000) 3.416 7.845 ( 3.397 -1.277 0.000) 3.629 7.906 ( 1.929 -0.336 0.000) 1.958 7.912 ( 1.420 -0.906 0.000) 1.684 7.970 ( -1.277 -2.729 0.000) 3.013 7.990 ( -0.554 -1.959 0.000) 2.036 7.997 ( 5.384 -1.029 0.000) 5.482 8.109 ( 4.741 -7.133 0.000) 8.565 8.153 ( 0.302 -0.234 0.000) 0.382 8.248 ( 3.868 -0.430 0.000) 3.892 8.454 ( -4.386 1.534 0.000) 4.647 8.506 ( -2.820 1.086 0.000) 3.022 8.624 ( 3.478 0.128 0.000) 3.480 8.671 ( 3.238 -0.660 0.000) 3.304 8.739 ( -1.343 -0.545 0.000) 1.449 8.754 ( -1.055 -1.545 0.000) 1.871 8.792 ( -0.024 -0.094 0.000) 0.098 8.814 ( 0.435 0.192 0.000) 0.476 11.234 ( -0.048 -0.244 0.000) 0.249 11.237 ( -0.213 -0.218 0.000) 0.305 11.256 ( 0.075 0.539 0.000) 0.544 11.273 ( 0.842 0.386 0.000) 0.927 11.318 ( -0.691 -0.417 0.000) 0.807 11.321 ( -0.612 -0.104 0.000) 0.621 11.364 ( 0.758 -0.764 0.000) 1.076 11.374 ( 0.884 -0.767 0.000) 1.170 ======================= Grid point 16 (9/22) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 12.137 15.960 0.000) 20.050 1.238 ( 26.492 -2.181 0.000) 26.581 1.437 ( -5.523 0.761 0.000) 5.576 1.596 ( -3.968 -3.783 0.000) 5.483 1.747 ( -0.724 3.687 0.000) 3.757 1.754 ( 11.104 -1.766 0.000) 11.244 1.867 ( 6.903 -4.400 0.000) 8.186 1.970 ( -5.770 1.149 0.000) 5.884 1.990 ( -11.497 6.410 0.000) 13.163 2.066 ( -1.657 2.760 0.000) 3.219 2.123 ( 1.709 -0.988 0.000) 1.973 2.164 ( -1.854 -2.737 0.000) 3.306 2.216 ( 1.162 -8.440 0.000) 8.520 2.236 ( -7.829 5.669 0.000) 9.666 2.261 ( -1.081 -0.691 0.000) 1.282 2.286 ( -0.001 -10.482 0.000) 10.482 2.303 ( -0.408 1.169 0.000) 1.238 2.401 ( -2.987 -7.778 0.000) 8.332 2.407 ( 6.056 11.745 0.000) 13.214 2.428 ( 9.224 19.040 0.000) 21.156 2.478 ( 0.304 -6.383 0.000) 6.390 2.527 ( 0.312 -7.654 0.000) 7.660 2.536 ( -7.333 7.540 0.000) 10.518 2.570 ( 3.731 1.050 0.000) 3.876 2.601 ( -11.369 3.502 0.000) 11.896 2.654 ( -6.759 2.222 0.000) 7.115 2.704 ( -4.419 3.814 0.000) 5.837 2.709 ( -6.815 3.773 0.000) 7.789 2.754 ( -2.654 -2.005 0.000) 3.326 2.789 ( -2.478 -7.423 0.000) 7.826 2.923 ( -5.440 -10.954 0.000) 12.230 2.929 ( 1.627 -12.891 0.000) 12.993 3.074 ( -8.076 -12.696 0.000) 15.048 3.146 ( 12.285 -7.410 0.000) 14.347 3.247 ( 3.648 1.469 0.000) 3.933 3.277 ( 9.115 23.299 0.000) 25.018 3.408 ( 4.514 -2.621 0.000) 5.219 3.410 ( 9.185 10.064 0.000) 13.625 3.564 ( -2.980 3.807 0.000) 4.835 3.663 ( 12.038 -1.662 0.000) 12.152 3.669 ( 0.129 2.775 0.000) 2.778 3.679 ( 9.223 1.672 0.000) 9.373 3.692 ( 3.951 -2.735 0.000) 4.806 3.774 ( -1.088 9.648 0.000) 9.709 3.792 ( 1.371 2.960 0.000) 3.262 3.818 ( -1.806 1.521 0.000) 2.361 3.826 ( 2.819 0.167 0.000) 2.824 3.890 ( 2.065 6.197 0.000) 6.532 3.916 ( 3.739 -1.987 0.000) 4.234 4.011 ( 3.715 -3.069 0.000) 4.819 4.016 ( -3.371 0.880 0.000) 3.484 4.068 ( -0.639 0.018 0.000) 0.639 4.091 ( 4.192 2.731 0.000) 5.003 4.151 ( -5.330 -4.303 0.000) 6.850 4.181 ( -5.051 4.359 0.000) 6.672 4.211 ( -3.733 3.601 0.000) 5.187 4.231 ( -4.969 0.074 0.000) 4.970 4.250 ( -3.845 -5.785 0.000) 6.946 4.295 ( -0.307 -0.257 0.000) 0.401 4.351 ( -4.375 -2.643 0.000) 5.111 4.363 ( -0.308 -2.291 0.000) 2.312 4.385 ( -1.208 -6.379 0.000) 6.493 4.404 ( 0.062 -3.970 0.000) 3.971 4.450 ( -9.526 2.253 0.000) 9.789 4.487 ( 0.241 -6.354 0.000) 6.358 4.534 ( -6.008 -1.393 0.000) 6.168 4.537 ( -2.286 -4.077 0.000) 4.674 4.638 ( -1.070 -8.218 0.000) 8.288 4.814 ( 6.522 6.683 0.000) 9.338 4.869 ( 4.987 3.787 0.000) 6.262 5.065 ( 0.852 5.072 0.000) 5.143 5.067 ( 1.953 3.500 0.000) 4.007 5.164 ( 1.633 -3.761 0.000) 4.100 5.169 ( -0.182 -1.175 0.000) 1.189 5.198 ( -1.964 -0.148 0.000) 1.969 5.204 ( 0.090 -0.225 0.000) 0.242 5.375 ( 0.527 -0.354 0.000) 0.635 5.396 ( -0.884 0.111 0.000) 0.891 5.435 ( 1.511 0.180 0.000) 1.522 5.451 ( -0.406 0.566 0.000) 0.696 5.507 ( -3.034 -2.286 0.000) 3.799 5.531 ( -3.428 -3.401 0.000) 4.829 5.616 ( -1.915 0.807 0.000) 2.078 5.663 ( -1.986 1.307 0.000) 2.378 5.673 ( 0.510 -3.826 0.000) 3.860 5.753 ( -1.876 -3.018 0.000) 3.554 5.870 ( -0.490 -3.119 0.000) 3.157 5.882 ( 0.063 1.566 0.000) 1.567 5.916 ( 1.204 -3.525 0.000) 3.725 5.949 ( -1.430 0.780 0.000) 1.629 5.983 ( 0.041 -0.374 0.000) 0.377 5.984 ( -3.917 -2.808 0.000) 4.819 6.016 ( 6.092 -0.614 0.000) 6.123 6.042 ( -5.093 -1.508 0.000) 5.312 6.052 ( -2.195 0.578 0.000) 2.269 6.090 ( -0.348 -3.876 0.000) 3.892 6.131 ( -1.960 0.093 0.000) 1.962 6.142 ( 1.422 1.563 0.000) 2.114 6.174 ( 0.182 -0.676 0.000) 0.700 6.221 ( -0.920 1.583 0.000) 1.832 6.240 ( -3.268 2.048 0.000) 3.857 6.277 ( 0.768 3.500 0.000) 3.583 6.289 ( 0.487 -3.942 0.000) 3.972 6.324 ( 2.053 1.227 0.000) 2.392 6.342 ( 2.115 -0.216 0.000) 2.126 6.343 ( -1.475 0.936 0.000) 1.747 6.368 ( 3.252 2.681 0.000) 4.215 6.405 ( -1.150 4.047 0.000) 4.208 6.409 ( -1.756 -5.119 0.000) 5.411 6.436 ( 0.258 2.630 0.000) 2.642 6.473 ( 0.898 0.188 0.000) 0.917 6.485 ( 2.624 -1.291 0.000) 2.924 6.503 ( 0.254 -1.288 0.000) 1.313 6.533 ( -0.677 -1.104 0.000) 1.295 6.616 ( -0.083 1.962 0.000) 1.964 6.643 ( 4.071 3.542 0.000) 5.396 6.672 ( 1.719 -0.750 0.000) 1.876 6.689 ( 3.579 -0.102 0.000) 3.580 6.715 ( 2.631 2.745 0.000) 3.803 6.763 ( 0.182 2.068 0.000) 2.076 6.792 ( -2.843 -2.681 0.000) 3.908 6.801 ( 0.737 4.383 0.000) 4.444 6.846 ( 2.087 2.929 0.000) 3.596 6.851 ( 1.995 1.983 0.000) 2.813 6.857 ( 2.470 2.779 0.000) 3.718 6.895 ( 1.630 4.426 0.000) 4.717 7.039 ( -3.157 -1.631 0.000) 3.554 7.085 ( -1.185 -6.498 0.000) 6.605 7.091 ( 2.834 3.544 0.000) 4.538 7.199 ( 0.374 -1.661 0.000) 1.703 7.208 ( -1.809 -1.731 0.000) 2.504 7.214 ( 4.051 -2.768 0.000) 4.906 7.264 ( 2.211 -0.159 0.000) 2.216 7.268 ( 2.727 2.352 0.000) 3.601 7.338 ( 4.314 0.650 0.000) 4.363 7.345 ( 1.818 4.193 0.000) 4.570 7.398 ( 0.791 4.218 0.000) 4.291 7.423 ( 0.233 0.965 0.000) 0.992 7.431 ( -3.183 4.916 0.000) 5.856 7.566 ( 1.872 1.453 0.000) 2.370 7.573 ( -0.588 0.976 0.000) 1.139 7.613 ( 1.435 2.670 0.000) 3.032 7.615 ( -1.768 -0.625 0.000) 1.875 7.636 ( -4.065 -3.447 0.000) 5.330 7.670 ( -1.522 -2.198 0.000) 2.674 7.689 ( 0.602 -2.722 0.000) 2.788 7.735 ( 1.257 -1.145 0.000) 1.700 7.775 ( -1.314 0.231 0.000) 1.334 7.815 ( -1.945 -2.656 0.000) 3.292 7.840 ( 1.785 -0.958 0.000) 2.025 7.883 ( -2.108 -0.647 0.000) 2.205 7.895 ( -1.088 -3.917 0.000) 4.065 7.929 ( -0.850 -1.303 0.000) 1.556 7.951 ( -1.951 -0.573 0.000) 2.033 7.965 ( -6.839 -1.555 0.000) 7.014 7.975 ( -1.133 -2.819 0.000) 3.038 8.156 ( 0.618 -0.811 0.000) 1.020 8.203 ( -3.621 -1.553 0.000) 3.940 8.495 ( 2.769 2.975 0.000) 4.064 8.540 ( 2.337 1.342 0.000) 2.695 8.613 ( -1.340 -1.049 0.000) 1.702 8.642 ( -2.024 -0.535 0.000) 2.093 8.729 ( -0.821 -0.658 0.000) 1.052 8.733 ( -0.127 -0.450 0.000) 0.468 8.792 ( 0.173 -0.078 0.000) 0.190 8.810 ( -0.588 -0.370 0.000) 0.694 11.234 ( 0.214 -0.079 0.000) 0.228 11.235 ( 0.009 0.082 0.000) 0.082 11.265 ( 0.395 0.433 0.000) 0.586 11.276 ( -0.065 -0.004 0.000) 0.065 11.311 ( -0.064 0.270 0.000) 0.278 11.322 ( 0.233 0.077 0.000) 0.246 11.346 ( -1.070 -1.063 0.000) 1.509 11.355 ( -1.099 -1.113 0.000) 1.564 ======================= Grid point 17 (10/22) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -4.470 12.950 0.000) 13.700 1.440 ( -3.450 -3.279 0.000) 4.760 1.514 ( 9.596 8.925 0.000) 13.105 1.589 ( -16.217 8.673 0.000) 18.391 1.711 ( -2.164 5.819 0.000) 6.208 1.798 ( 13.932 -1.193 0.000) 13.983 1.873 ( -3.983 7.818 0.000) 8.774 1.969 ( -5.278 0.338 0.000) 5.289 2.026 ( 11.478 -3.668 0.000) 12.049 2.072 ( 1.387 0.319 0.000) 1.423 2.094 ( -2.140 -4.703 0.000) 5.167 2.144 ( -6.261 -11.861 0.000) 13.412 2.152 ( 6.588 -1.159 0.000) 6.689 2.178 ( 4.807 4.602 0.000) 6.655 2.238 ( -9.122 0.990 0.000) 9.175 2.272 ( -2.394 -1.752 0.000) 2.967 2.317 ( 1.660 1.100 0.000) 1.991 2.325 ( -4.473 0.643 0.000) 4.519 2.334 ( -1.822 -8.017 0.000) 8.221 2.465 ( 11.729 -5.859 0.000) 13.111 2.496 ( -3.958 -2.279 0.000) 4.567 2.517 ( 1.054 0.626 0.000) 1.226 2.529 ( 2.086 -5.562 0.000) 5.941 2.597 ( -1.878 2.516 0.000) 3.140 2.625 ( 5.766 5.176 0.000) 7.749 2.681 ( 1.236 -3.522 0.000) 3.732 2.720 ( 1.380 -0.110 0.000) 1.384 2.721 ( 2.061 -5.398 0.000) 5.778 2.767 ( 11.013 -8.853 0.000) 14.130 2.771 ( -2.420 -11.038 0.000) 11.300 2.884 ( -8.186 -12.576 0.000) 15.005 2.901 ( -4.068 -10.471 0.000) 11.233 2.911 ( 11.704 13.124 0.000) 17.585 3.102 ( -26.090 12.751 0.000) 29.039 3.311 ( -2.266 6.671 0.000) 7.046 3.339 ( 4.416 5.575 0.000) 7.112 3.458 ( 4.568 19.759 0.000) 20.280 3.546 ( 3.461 10.643 0.000) 11.192 3.563 ( 10.987 -2.737 0.000) 11.322 3.651 ( -6.566 -1.803 0.000) 6.809 3.686 ( -6.558 2.276 0.000) 6.942 3.721 ( 2.466 -2.649 0.000) 3.619 3.752 ( -0.751 4.816 0.000) 4.874 3.797 ( 2.325 1.440 0.000) 2.735 3.839 ( -5.923 7.812 0.000) 9.804 3.843 ( -9.409 1.358 0.000) 9.506 3.876 ( 3.814 4.722 0.000) 6.070 3.922 ( 0.059 8.470 0.000) 8.471 3.925 ( -0.306 3.048 0.000) 3.064 4.012 ( 2.734 -0.009 0.000) 2.734 4.025 ( 2.947 0.836 0.000) 3.063 4.060 ( -9.093 -8.424 0.000) 12.396 4.065 ( 7.398 -2.558 0.000) 7.828 4.120 ( 1.339 3.059 0.000) 3.339 4.145 ( 2.160 3.276 0.000) 3.924 4.166 ( -2.567 1.366 0.000) 2.908 4.234 ( 6.988 -0.512 0.000) 7.007 4.252 ( 3.520 -5.182 0.000) 6.265 4.296 ( -3.656 0.437 0.000) 3.682 4.300 ( 0.366 -1.691 0.000) 1.730 4.306 ( -0.367 -5.289 0.000) 5.301 4.366 ( -2.025 -8.124 0.000) 8.372 4.377 ( -3.116 -11.745 0.000) 12.151 4.398 ( 3.828 -5.746 0.000) 6.904 4.494 ( -2.483 0.404 0.000) 2.516 4.496 ( 1.941 -1.801 0.000) 2.648 4.506 ( 2.516 -2.532 0.000) 3.570 4.589 ( -3.990 -10.340 0.000) 11.083 4.893 ( 1.499 6.430 0.000) 6.602 4.904 ( -2.113 6.053 0.000) 6.411 5.080 ( 0.910 5.689 0.000) 5.761 5.088 ( 2.299 4.452 0.000) 5.010 5.146 ( -2.578 -0.566 0.000) 2.639 5.170 ( -0.660 -2.976 0.000) 3.048 5.194 ( 0.818 -0.923 0.000) 1.233 5.204 ( -0.341 -1.379 0.000) 1.420 5.380 ( -0.752 0.107 0.000) 0.759 5.388 ( 0.892 -0.678 0.000) 1.121 5.439 ( -0.587 0.828 0.000) 1.015 5.456 ( 0.260 -0.348 0.000) 0.434 5.485 ( 0.966 -2.944 0.000) 3.099 5.493 ( -0.569 -3.394 0.000) 3.441 5.612 ( 1.825 0.599 0.000) 1.921 5.660 ( -2.615 -3.241 0.000) 4.165 5.680 ( 3.422 2.546 0.000) 4.265 5.696 ( -2.399 0.574 0.000) 2.467 5.870 ( -1.911 -2.556 0.000) 3.192 5.902 ( -1.959 -0.712 0.000) 2.084 5.910 ( 0.757 -4.766 0.000) 4.826 5.915 ( 1.343 -1.099 0.000) 1.735 5.955 ( 1.577 2.175 0.000) 2.686 5.967 ( -0.336 -1.294 0.000) 1.337 5.995 ( 0.221 2.256 0.000) 2.266 6.048 ( 0.693 -0.028 0.000) 0.693 6.052 ( -2.489 -1.901 0.000) 3.132 6.074 ( -1.293 -2.394 0.000) 2.721 6.161 ( 0.296 0.064 0.000) 0.303 6.162 ( 3.579 1.212 0.000) 3.779 6.176 ( 1.833 0.613 0.000) 1.933 6.182 ( -2.778 2.645 0.000) 3.836 6.240 ( 1.796 -2.048 0.000) 2.723 6.280 ( -1.680 -5.176 0.000) 5.442 6.306 ( 1.697 1.018 0.000) 1.979 6.334 ( 1.737 1.535 0.000) 2.318 6.342 ( -3.188 -3.141 0.000) 4.475 6.350 ( 0.432 -0.734 0.000) 0.852 6.382 ( 0.639 1.557 0.000) 1.683 6.385 ( -2.988 1.563 0.000) 3.372 6.428 ( 3.167 0.113 0.000) 3.169 6.455 ( 2.619 5.317 0.000) 5.926 6.466 ( -1.770 -0.482 0.000) 1.834 6.490 ( -1.839 1.705 0.000) 2.508 6.501 ( -1.935 -1.918 0.000) 2.725 6.525 ( 0.733 -0.963 0.000) 1.210 6.646 ( 2.229 -0.187 0.000) 2.237 6.653 ( -0.841 -0.604 0.000) 1.036 6.683 ( -1.363 1.770 0.000) 2.234 6.703 ( -2.733 4.000 0.000) 4.845 6.733 ( 1.885 2.069 0.000) 2.799 6.753 ( -1.281 3.550 0.000) 3.775 6.793 ( 2.763 2.207 0.000) 3.536 6.800 ( -0.656 1.109 0.000) 1.289 6.867 ( 0.569 3.145 0.000) 3.196 6.883 ( -0.004 2.219 0.000) 2.219 6.949 ( 7.111 0.851 0.000) 7.162 6.958 ( -5.350 -1.445 0.000) 5.542 6.976 ( 4.633 -1.304 0.000) 4.813 6.995 ( -6.134 -3.192 0.000) 6.915 7.145 ( 3.241 2.110 0.000) 3.868 7.172 ( -4.264 -1.430 0.000) 4.497 7.188 ( -0.230 -2.038 0.000) 2.051 7.194 ( -1.425 -1.764 0.000) 2.268 7.286 ( -1.030 2.159 0.000) 2.392 7.290 ( 0.654 2.384 0.000) 2.472 7.360 ( -1.550 1.358 0.000) 2.061 7.382 ( 0.570 -1.134 0.000) 1.269 7.428 ( 0.471 2.055 0.000) 2.108 7.436 ( 0.254 1.257 0.000) 1.282 7.494 ( 7.919 0.903 0.000) 7.970 7.537 ( -6.196 -1.970 0.000) 6.501 7.578 ( -0.224 2.929 0.000) 2.937 7.594 ( 1.448 0.979 0.000) 1.748 7.604 ( 1.666 -1.381 0.000) 2.164 7.629 ( -0.866 -1.935 0.000) 2.120 7.654 ( 0.777 1.986 0.000) 2.132 7.688 ( -1.522 -0.354 0.000) 1.563 7.735 ( -1.637 1.647 0.000) 2.322 7.767 ( 2.295 -0.611 0.000) 2.374 7.821 ( 1.228 0.370 0.000) 1.283 7.822 ( -4.025 -2.243 0.000) 4.608 7.854 ( 0.071 -1.236 0.000) 1.238 7.874 ( -0.134 0.036 0.000) 0.138 7.902 ( 1.153 -3.164 0.000) 3.368 7.931 ( 0.776 -3.680 0.000) 3.761 7.949 ( 0.339 -0.946 0.000) 1.005 7.961 ( -0.389 -2.877 0.000) 2.903 8.153 ( -1.159 -0.201 0.000) 1.177 8.175 ( 1.400 -1.822 0.000) 2.298 8.544 ( 1.854 1.025 0.000) 2.118 8.550 ( -2.359 0.663 0.000) 2.450 8.606 ( -1.309 1.362 0.000) 1.889 8.611 ( 2.070 0.662 0.000) 2.173 8.726 ( 0.258 -1.687 0.000) 1.706 8.730 ( -0.288 -1.958 0.000) 1.979 8.797 ( -0.618 -0.032 0.000) 0.618 8.800 ( 0.606 -0.266 0.000) 0.662 11.235 ( -0.072 0.039 0.000) 0.082 11.237 ( 0.001 -0.176 0.000) 0.176 11.272 ( -0.326 0.970 0.000) 1.023 11.272 ( 0.360 0.837 0.000) 0.911 11.318 ( 0.630 -0.380 0.000) 0.736 11.322 ( -0.695 -0.439 0.000) 0.822 11.337 ( 0.666 -1.282 0.000) 1.445 11.338 ( -0.549 -1.201 0.000) 1.320 ======================= Grid point 27 (11/22) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 -0.000 0.000) 0.000 1.775 ( -0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 2.004 ( -0.000 0.000 0.000) 0.000 2.004 ( -0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.217 ( -0.000 -0.000 0.000) 0.000 2.217 ( 0.000 -0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 -0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.440 ( -0.000 -0.000 0.000) 0.000 2.440 ( -0.000 -0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 -0.000 0.000) 0.000 2.769 ( 0.000 -0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.429 ( -0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.431 ( -0.000 -0.000 0.000) 0.000 3.431 ( -0.000 -0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.867 ( -0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.042 ( -0.000 -0.000 0.000) 0.000 4.042 ( -0.000 -0.000 0.000) 0.000 4.114 ( 0.000 -0.000 0.000) 0.000 4.114 ( 0.000 -0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.136 ( -0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.221 ( -0.000 0.000 0.000) 0.000 4.221 ( -0.000 0.000 0.000) 0.000 4.278 ( 0.000 -0.000 0.000) 0.000 4.278 ( 0.000 -0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.165 ( -0.000 0.000 0.000) 0.000 5.165 ( -0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 -0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.047 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 -0.000 0.000) 0.000 6.186 ( 0.000 -0.000 0.000) 0.000 6.228 ( 0.000 -0.000 0.000) 0.000 6.228 ( -0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.321 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.395 ( 0.000 0.000 0.000) 0.000 6.395 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.815 ( -0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.933 ( 0.000 -0.000 0.000) 0.000 6.933 ( 0.000 -0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.171 ( 0.000 0.000 0.000) 0.000 7.171 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.456 ( 0.000 0.000 0.000) 0.000 7.521 ( 0.000 0.000 0.000) 0.000 7.521 ( 0.000 0.000 0.000) 0.000 7.587 ( 0.000 0.000 0.000) 0.000 7.587 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 7.772 ( 0.000 0.000 0.000) 0.000 7.772 ( 0.000 0.000 0.000) 0.000 7.795 ( 0.000 0.000 0.000) 0.000 7.795 ( 0.000 0.000 0.000) 0.000 7.859 ( 0.000 0.000 0.000) 0.000 7.859 ( 0.000 0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 7.940 ( 0.000 0.000 0.000) 0.000 7.940 ( 0.000 0.000 0.000) 0.000 8.151 ( 0.000 0.000 0.000) 0.000 8.151 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.557 ( 0.000 0.000 0.000) 0.000 8.621 ( 0.000 0.000 0.000) 0.000 8.621 ( 0.000 0.000 0.000) 0.000 8.706 ( 0.000 0.000 0.000) 0.000 8.706 ( 0.000 0.000 0.000) 0.000 8.796 ( 0.000 0.000 0.000) 0.000 8.796 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.236 ( 0.000 0.000 0.000) 0.000 11.284 ( -0.000 0.000 0.000) 0.000 11.284 ( -0.000 0.000 0.000) 0.000 11.313 ( 0.000 0.000 0.000) 0.000 11.313 ( 0.000 0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (12/22) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 -0.000 26.452) 26.452 0.558 ( 0.000 0.000 26.452) 26.452 1.080 ( 0.000 0.000 -23.774) 23.774 1.080 ( 0.000 -0.000 -23.774) 23.774 1.088 ( -0.000 0.000 51.474) 51.474 1.872 ( -0.000 0.000 12.014) 12.014 1.872 ( 0.000 0.000 12.014) 12.014 2.062 ( 0.000 -0.000 -4.875) 4.875 2.062 ( 0.000 0.000 -4.875) 4.875 2.096 ( 0.000 0.000 -44.769) 44.769 2.201 ( 0.000 0.000 -0.649) 0.649 2.201 ( 0.000 0.000 -0.649) 0.649 2.345 ( 0.000 0.000 4.643) 4.643 2.392 ( 0.000 0.000 0.458) 0.458 2.394 ( -0.000 0.000 1.625) 1.625 2.394 ( 0.000 0.000 1.625) 1.625 2.460 ( 0.000 0.000 -2.317) 2.317 2.511 ( 0.000 0.000 -6.875) 6.875 2.534 ( 0.000 0.000 0.587) 0.587 2.534 ( -0.000 0.000 0.587) 0.587 2.574 ( -0.000 0.000 -0.767) 0.767 2.574 ( 0.000 0.000 -0.767) 0.767 2.642 ( 0.000 -0.000 2.730) 2.730 2.708 ( 0.000 0.000 0.978) 0.978 2.736 ( 0.000 0.000 -4.495) 4.495 2.765 ( 0.000 -0.000 -0.414) 0.414 2.831 ( 0.000 0.000 1.693) 1.693 2.862 ( 0.000 -0.000 -0.682) 0.682 2.862 ( 0.000 0.000 -0.682) 0.682 2.879 ( 0.000 0.000 0.102) 0.102 2.906 ( 0.000 0.000 1.146) 1.146 2.917 ( 0.000 0.000 0.189) 0.189 2.917 ( 0.000 0.000 0.189) 0.189 2.918 ( -0.000 0.000 -0.632) 0.632 3.025 ( 0.000 0.000 2.904) 2.904 3.076 ( 0.000 0.000 -1.706) 1.706 3.131 ( 0.000 0.000 -1.385) 1.385 3.131 ( 0.000 -0.000 -1.385) 1.385 3.184 ( 0.000 0.000 6.256) 6.256 3.246 ( 0.000 0.000 -0.176) 0.176 3.246 ( 0.000 0.000 -0.176) 0.176 3.321 ( 0.000 0.000 -6.069) 6.069 3.711 ( 0.000 0.000 19.850) 19.850 3.887 ( 0.000 0.000 0.294) 0.294 3.887 ( 0.000 0.000 0.294) 0.294 3.939 ( 0.000 -0.000 -5.403) 5.403 3.972 ( 0.000 0.000 0.222) 0.222 3.972 ( 0.000 0.000 0.222) 0.222 4.098 ( 0.000 0.000 7.582) 7.582 4.117 ( 0.000 0.000 0.235) 0.235 4.146 ( 0.000 0.000 3.732) 3.732 4.186 ( 0.000 0.000 -0.370) 0.370 4.186 ( 0.000 0.000 -0.370) 0.370 4.269 ( 0.000 0.000 0.924) 0.924 4.296 ( 0.000 0.000 -0.502) 0.502 4.303 ( 0.000 0.000 2.567) 2.567 4.303 ( 0.000 -0.000 2.567) 2.567 4.335 ( 0.000 0.000 2.544) 2.544 4.390 ( -0.000 0.000 0.941) 0.941 4.390 ( 0.000 0.000 0.941) 0.941 4.392 ( 0.000 0.000 -1.618) 1.618 4.417 ( 0.000 0.000 -5.718) 5.718 4.441 ( -0.000 0.000 -0.920) 0.920 4.461 ( 0.000 0.000 -3.050) 3.050 4.461 ( -0.000 -0.000 -3.050) 3.050 4.483 ( 0.000 0.000 -9.281) 9.281 4.574 ( 0.000 0.000 0.989) 0.989 4.579 ( 0.000 0.000 0.392) 0.392 4.858 ( 0.000 0.000 -0.413) 0.413 4.858 ( 0.000 0.000 -0.413) 0.413 4.936 ( 0.000 0.000 0.972) 0.972 4.936 ( 0.000 0.000 0.972) 0.972 5.158 ( 0.000 0.000 0.506) 0.506 5.171 ( 0.000 0.000 -0.687) 0.687 5.246 ( 0.000 0.000 0.402) 0.402 5.254 ( -0.000 0.000 -0.337) 0.337 5.355 ( -0.000 0.000 -1.074) 1.074 5.355 ( 0.000 0.000 -1.074) 1.074 5.414 ( 0.000 0.000 0.684) 0.684 5.414 ( 0.000 0.000 0.684) 0.684 5.681 ( 0.000 0.000 -1.116) 1.116 5.681 ( -0.000 0.000 -1.116) 1.116 5.838 ( -0.000 0.000 1.543) 1.543 5.838 ( 0.000 0.000 1.543) 1.543 5.862 ( 0.000 0.000 1.412) 1.412 5.878 ( 0.000 0.000 -0.364) 0.364 5.900 ( 0.000 0.000 0.213) 0.213 5.900 ( 0.000 0.000 0.213) 0.213 5.964 ( -0.000 0.000 0.099) 0.099 5.964 ( 0.000 0.000 0.099) 0.099 5.984 ( -0.000 0.000 0.487) 0.487 5.984 ( -0.000 0.000 0.487) 0.487 6.018 ( -0.000 -0.000 1.281) 1.281 6.045 ( 0.000 0.000 -0.492) 0.492 6.070 ( 0.000 0.000 0.318) 0.318 6.071 ( -0.000 0.000 -0.782) 0.782 6.172 ( 0.000 0.000 0.923) 0.923 6.200 ( 0.000 0.000 -3.198) 3.198 6.200 ( -0.000 0.000 -3.198) 3.198 6.246 ( 0.000 0.000 -5.230) 5.230 6.273 ( 0.000 0.000 1.131) 1.131 6.288 ( 0.000 0.000 -1.238) 1.238 6.324 ( 0.000 0.000 0.070) 0.070 6.324 ( 0.000 0.000 0.070) 0.070 6.356 ( 0.000 0.000 4.841) 4.841 6.373 ( -0.000 0.000 2.114) 2.114 6.406 ( 0.000 0.000 2.271) 2.271 6.430 ( -0.000 0.000 -2.492) 2.492 6.437 ( -0.000 0.000 -0.216) 0.216 6.437 ( 0.000 0.000 -0.216) 0.216 6.458 ( 0.000 0.000 -0.003) 0.003 6.458 ( 0.000 0.000 -0.003) 0.003 6.481 ( 0.000 0.000 -1.803) 1.803 6.502 ( 0.000 0.000 -5.639) 5.639 6.555 ( -0.000 0.000 2.653) 2.653 6.574 ( 0.000 0.000 2.503) 2.503 6.574 ( -0.000 0.000 2.503) 2.503 6.585 ( -0.000 0.000 -0.692) 0.692 6.602 ( 0.000 0.000 1.091) 1.091 6.630 ( 0.000 -0.000 -0.962) 0.962 6.633 ( 0.000 -0.000 0.080) 0.080 6.633 ( -0.000 0.000 0.080) 0.080 6.692 ( -0.000 0.000 0.007) 0.007 6.692 ( 0.000 0.000 0.007) 0.007 6.796 ( 0.000 0.000 1.476) 1.476 6.796 ( 0.000 0.000 1.476) 1.476 6.931 ( -0.000 0.000 -1.330) 1.330 6.931 ( -0.000 0.000 -1.330) 1.330 6.944 ( -0.000 -0.000 1.313) 1.313 6.959 ( -0.000 0.000 0.242) 0.242 6.994 ( 0.000 0.000 -0.173) 0.173 7.008 ( 0.000 0.000 -1.439) 1.439 7.078 ( 0.000 0.000 3.670) 3.670 7.133 ( 0.000 -0.000 -1.050) 1.050 7.298 ( 0.000 0.000 -1.148) 1.148 7.298 ( 0.000 0.000 -1.148) 1.148 7.382 ( 0.000 0.000 0.733) 0.733 7.382 ( -0.000 0.000 0.733) 0.733 7.536 ( 0.000 0.000 -0.406) 0.406 7.537 ( 0.000 0.000 -0.627) 0.627 7.595 ( 0.000 0.000 -0.457) 0.457 7.595 ( -0.000 0.000 -0.457) 0.457 7.710 ( 0.000 0.000 0.802) 0.802 7.733 ( 0.000 0.000 -0.605) 0.605 7.733 ( 0.000 0.000 -0.605) 0.605 7.744 ( 0.000 0.000 -2.224) 2.224 7.901 ( -0.000 0.000 1.595) 1.595 7.901 ( 0.000 0.000 1.595) 1.595 7.935 ( 0.000 0.000 -0.716) 0.716 7.935 ( 0.000 0.000 -0.716) 0.716 7.935 ( 0.000 0.000 0.190) 0.190 7.940 ( 0.000 -0.000 0.156) 0.156 7.978 ( 0.000 0.000 3.409) 3.409 7.998 ( 0.000 0.000 1.806) 1.806 8.127 ( 0.000 0.000 -1.095) 1.095 8.154 ( 0.000 0.000 -3.470) 3.470 8.349 ( 0.000 0.000 2.036) 2.036 8.390 ( 0.000 0.000 -1.698) 1.698 8.465 ( 0.000 -0.000 2.042) 2.042 8.503 ( 0.000 0.000 -1.473) 1.473 8.694 ( 0.000 0.000 -0.140) 0.140 8.694 ( 0.000 0.000 -0.140) 0.140 8.704 ( 0.000 0.000 0.108) 0.108 8.704 ( 0.000 0.000 0.108) 0.108 8.796 ( 0.000 0.000 0.542) 0.542 8.808 ( 0.000 0.000 -0.565) 0.565 11.240 ( 0.000 0.000 -0.067) 0.067 11.240 ( 0.000 0.000 -0.067) 0.067 11.246 ( 0.000 0.000 0.069) 0.069 11.246 ( 0.000 0.000 0.069) 0.069 11.302 ( 0.000 0.000 0.365) 0.365 11.310 ( 0.000 0.000 -0.373) 0.373 11.391 ( 0.000 0.000 0.156) 0.156 11.395 ( 0.000 0.000 -0.148) 0.148 ======================= Grid point 50 (13/22) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 14.518 0.152 20.644) 25.238 0.761 ( 17.648 6.617 20.524) 27.865 1.167 ( 8.769 5.407 -21.666) 23.991 1.219 ( 13.038 -3.410 -22.180) 25.953 1.377 ( 27.934 -3.634 37.561) 46.951 1.884 ( 0.765 5.451 9.207) 10.727 1.965 ( 7.889 -3.961 9.697) 13.113 2.029 ( -5.606 3.900 -3.526) 7.685 2.097 ( -2.134 0.952 -3.255) 4.008 2.124 ( -2.153 -0.627 -6.412) 6.793 2.199 ( -4.827 1.113 -5.600) 7.477 2.210 ( 0.445 1.651 -1.431) 2.230 2.254 ( 5.101 -1.051 -18.029) 18.767 2.305 ( -6.165 2.659 -0.469) 6.731 2.339 ( -4.094 -6.733 1.254) 7.979 2.355 ( -10.078 -8.770 -1.396) 13.433 2.398 ( -5.833 1.228 -0.424) 5.976 2.464 ( -7.937 -7.385 -1.812) 10.992 2.480 ( -7.313 6.246 -1.817) 9.788 2.499 ( -2.502 0.207 -3.088) 3.980 2.513 ( -3.630 0.672 -0.898) 3.800 2.534 ( -10.926 2.486 -0.414) 11.213 2.549 ( 4.070 -2.710 -4.075) 6.365 2.594 ( -1.997 4.671 1.581) 5.320 2.629 ( -8.282 6.883 -0.802) 10.799 2.652 ( -7.044 -3.406 0.400) 7.834 2.703 ( -6.265 -7.711 1.943) 10.124 2.797 ( -0.313 0.081 1.940) 1.966 2.838 ( 0.321 0.629 -0.439) 0.832 2.852 ( -2.987 -9.146 -1.606) 9.754 2.891 ( -1.679 -8.009 1.785) 8.376 2.936 ( 3.333 -1.028 -0.370) 3.508 3.054 ( 1.908 -2.813 4.314) 5.493 3.088 ( 11.206 11.123 0.451) 15.796 3.129 ( 9.191 8.448 1.174) 12.539 3.142 ( 13.155 -2.414 1.151) 13.424 3.219 ( 7.367 6.932 -3.095) 10.578 3.243 ( 9.605 -1.486 -2.565) 10.052 3.268 ( 3.744 10.833 0.797) 11.490 3.361 ( 3.404 1.247 -7.283) 8.135 3.467 ( 16.801 -5.466 3.347) 17.982 3.512 ( 19.136 -4.661 -0.326) 19.699 3.640 ( -5.983 1.642 12.577) 14.024 3.804 ( -7.877 1.227 -2.439) 8.337 3.825 ( -8.152 0.751 1.823) 8.387 3.864 ( -3.615 -1.973 1.665) 4.443 3.925 ( -6.023 0.165 2.002) 6.349 3.967 ( -4.225 -3.048 0.521) 5.235 4.021 ( -6.903 -0.776 -0.182) 6.948 4.040 ( -5.283 0.081 -0.298) 5.292 4.092 ( -7.608 5.109 0.061) 9.164 4.144 ( -5.153 -2.940 2.781) 6.552 4.181 ( -7.821 0.314 -0.566) 7.847 4.203 ( -2.133 -4.044 4.381) 6.332 4.214 ( 2.542 1.130 0.707) 2.870 4.257 ( -4.985 2.101 -1.405) 5.589 4.322 ( 0.543 -2.160 0.516) 2.286 4.332 ( -1.690 -0.352 -0.141) 1.732 4.385 ( -0.577 0.932 -0.166) 1.108 4.403 ( 2.386 -1.499 2.705) 3.906 4.443 ( 2.136 -2.305 0.668) 3.213 4.452 ( 5.176 -1.949 -0.538) 5.557 4.468 ( 1.446 0.714 -5.980) 6.194 4.504 ( 3.784 2.319 -1.698) 4.751 4.521 ( 4.335 2.640 -1.764) 5.373 4.545 ( 3.027 0.222 -2.478) 3.918 4.597 ( 3.515 0.661 -0.062) 3.577 4.607 ( 3.756 -0.182 -0.832) 3.851 4.823 ( -3.228 1.683 -0.547) 3.681 4.849 ( -1.215 0.205 0.009) 1.232 4.883 ( -5.039 1.315 0.822) 5.272 4.908 ( -2.608 -4.012 -0.005) 4.785 5.170 ( -0.213 1.926 0.857) 2.119 5.194 ( 1.768 0.394 0.084) 1.813 5.204 ( 0.091 -1.078 2.082) 2.347 5.236 ( -0.878 -0.346 -0.729) 1.192 5.357 ( 0.344 0.255 -0.681) 0.804 5.364 ( 0.733 -0.213 -1.260) 1.473 5.416 ( 0.309 0.024 0.841) 0.896 5.450 ( 1.841 -0.377 1.096) 2.175 5.668 ( -1.191 -0.885 -0.974) 1.774 5.680 ( -0.454 1.441 -1.475) 2.111 5.757 ( -5.574 1.618 1.309) 5.950 5.794 ( -3.765 -4.430 1.657) 6.045 5.833 ( -5.816 0.857 0.736) 5.925 5.874 ( -3.113 -0.427 -2.049) 3.752 5.877 ( -0.268 1.522 -0.658) 1.680 5.889 ( -1.131 1.903 -0.283) 2.232 5.935 ( -1.924 1.448 0.867) 2.559 5.945 ( -1.094 -0.111 0.095) 1.104 5.960 ( 3.450 -0.293 1.327) 3.708 5.974 ( 1.018 -0.439 -1.880) 2.182 6.042 ( -0.445 -0.308 0.197) 0.576 6.051 ( 0.222 1.439 -1.542) 2.121 6.084 ( -0.068 -0.460 0.154) 0.490 6.134 ( 0.302 -0.556 -1.649) 1.767 6.147 ( -1.417 -0.254 0.647) 1.578 6.183 ( -0.822 -0.526 0.641) 1.167 6.225 ( 0.459 -1.131 -1.569) 1.988 6.242 ( 0.153 0.616 -3.551) 3.608 6.260 ( -0.269 -0.265 -3.222) 3.244 6.284 ( -2.851 -0.210 0.785) 2.964 6.290 ( -4.384 2.066 0.846) 4.919 6.317 ( -7.097 -0.330 1.272) 7.218 6.335 ( -1.213 0.851 -0.848) 1.707 6.341 ( -0.838 2.370 1.442) 2.898 6.379 ( -0.320 -0.760 1.140) 1.406 6.403 ( 0.859 1.207 1.660) 2.225 6.414 ( -2.501 1.298 -1.085) 3.020 6.426 ( -0.974 0.347 -1.930) 2.190 6.458 ( 0.754 -0.770 1.093) 1.535 6.462 ( 0.057 -0.867 -2.759) 2.893 6.498 ( 3.425 -2.836 -0.691) 4.500 6.509 ( 1.654 -0.192 -0.877) 1.882 6.546 ( 3.379 1.881 -0.224) 3.874 6.570 ( -0.270 -1.669 0.417) 1.741 6.581 ( 0.142 -6.203 0.571) 6.231 6.586 ( 4.213 -2.451 -0.004) 4.874 6.608 ( 2.473 -0.540 1.188) 2.796 6.624 ( 2.482 0.710 -0.557) 2.641 6.670 ( 2.921 3.049 0.648) 4.272 6.684 ( 2.377 1.354 -0.232) 2.746 6.768 ( 1.666 1.410 3.613) 4.221 6.798 ( 4.429 0.788 5.540) 7.136 6.847 ( 4.910 0.223 1.363) 5.101 6.874 ( 5.462 1.536 -3.057) 6.445 6.909 ( -0.111 -1.593 0.252) 1.617 6.948 ( 4.403 1.750 -0.360) 4.751 7.002 ( 3.996 -0.966 -2.594) 4.861 7.027 ( 4.993 0.557 -0.218) 5.029 7.077 ( 6.092 0.116 0.586) 6.122 7.111 ( 6.852 0.618 1.743) 7.097 7.138 ( 4.431 0.624 -0.971) 4.579 7.194 ( 8.687 -1.438 1.673) 8.963 7.294 ( -0.214 0.748 -0.866) 1.164 7.307 ( 0.683 -1.372 -1.044) 1.854 7.365 ( -1.569 1.139 1.071) 2.215 7.380 ( -0.080 -0.742 0.361) 0.829 7.507 ( -3.049 -0.369 0.195) 3.077 7.528 ( -1.612 0.102 -1.587) 2.264 7.566 ( -1.651 -1.054 0.139) 1.964 7.586 ( -1.113 0.538 -0.401) 1.300 7.680 ( -3.264 -0.814 -0.570) 3.412 7.704 ( -1.950 -0.817 -0.779) 2.253 7.732 ( 0.197 0.994 0.964) 1.399 7.764 ( 0.483 1.002 -2.118) 2.392 7.841 ( -4.734 -1.879 0.670) 5.137 7.874 ( -2.347 2.098 0.318) 3.164 7.882 ( -3.080 0.336 0.770) 3.193 7.909 ( -2.260 0.214 -0.585) 2.344 7.943 ( 0.285 -0.213 0.918) 0.985 7.956 ( 0.577 -0.073 0.036) 0.583 7.981 ( -1.027 -0.896 2.058) 2.469 8.027 ( 1.866 0.667 2.102) 2.889 8.106 ( -4.292 0.289 -2.163) 4.815 8.136 ( -0.012 -0.383 -1.573) 1.619 8.319 ( -10.191 -3.145 1.363) 10.752 8.349 ( -6.878 2.401 -0.103) 7.286 8.384 ( 1.871 0.283 2.215) 2.913 8.431 ( 1.235 0.352 -1.542) 2.006 8.680 ( -1.971 -0.074 0.062) 1.973 8.688 ( -1.705 -1.422 -0.408) 2.258 8.714 ( 1.639 -1.070 -0.061) 1.958 8.751 ( 1.968 1.193 -0.047) 2.302 8.799 ( 0.298 0.047 0.565) 0.640 8.809 ( 0.072 0.062 -0.385) 0.396 11.240 ( -0.044 0.212 -0.062) 0.225 11.243 ( 0.041 -0.436 -0.194) 0.479 11.247 ( 0.054 0.692 0.105) 0.702 11.265 ( 0.843 -0.486 -0.611) 1.149 11.304 ( 0.355 0.077 0.148) 0.393 11.313 ( 0.441 -0.098 -0.124) 0.469 11.386 ( -0.556 0.002 0.173) 0.582 11.390 ( -0.482 0.005 -0.190) 0.518 ======================= Grid point 51 (14/22) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 18.185 -1.557 13.107) 22.470 1.130 ( 21.416 17.053 14.058) 30.774 1.362 ( 10.565 3.152 -16.942) 20.214 1.487 ( 15.049 5.660 -18.874) 24.794 1.736 ( -12.703 3.644 4.108) 13.839 1.834 ( -11.081 5.754 -4.209) 13.176 1.931 ( -11.292 -13.818 7.313) 19.285 1.993 ( 20.279 -8.622 14.697) 26.487 2.028 ( -5.307 0.015 2.875) 6.035 2.068 ( -7.535 0.395 -0.885) 7.597 2.098 ( -1.890 1.828 1.982) 3.293 2.139 ( -3.725 3.438 -1.095) 5.186 2.160 ( -1.022 -7.819 -2.473) 8.264 2.222 ( -0.127 -3.333 -0.158) 3.340 2.257 ( -6.775 4.647 2.095) 8.479 2.294 ( -8.207 1.484 -0.724) 8.372 2.307 ( 2.737 7.850 -0.570) 8.333 2.375 ( -3.681 -0.406 1.323) 3.932 2.388 ( -2.404 3.998 -1.541) 4.913 2.465 ( -6.092 -10.620 3.033) 12.614 2.478 ( 4.533 -3.909 4.957) 7.772 2.504 ( -1.572 -3.633 -0.609) 4.005 2.547 ( 1.441 -0.612 1.338) 2.059 2.595 ( 13.114 -4.176 -14.538) 20.019 2.628 ( 3.349 -2.104 -2.533) 4.697 2.667 ( 2.520 -6.088 -2.650) 7.102 2.756 ( 1.033 -0.781 0.076) 1.297 2.767 ( 8.343 -7.917 -5.146) 12.601 2.811 ( 1.201 -5.018 -1.200) 5.297 2.879 ( 1.480 -1.993 4.378) 5.033 2.901 ( 4.003 -1.617 -1.563) 4.592 2.945 ( -1.467 2.821 -1.025) 3.341 3.049 ( -2.268 1.404 6.679) 7.192 3.235 ( -3.406 -1.020 2.136) 4.147 3.283 ( 0.720 9.820 -5.483) 11.270 3.294 ( 4.940 12.592 -0.313) 13.530 3.327 ( 3.223 12.706 0.880) 13.138 3.366 ( -3.764 5.498 1.664) 6.868 3.386 ( 4.445 7.494 -2.173) 8.980 3.413 ( 6.209 1.547 0.163) 6.401 3.457 ( 3.746 -1.063 -4.902) 6.260 3.576 ( -15.390 4.934 -9.379) 18.686 3.710 ( -2.287 -5.030 5.620) 7.882 3.747 ( -0.956 -6.780 2.385) 7.250 3.776 ( 4.004 -1.818 -0.386) 4.414 3.824 ( -7.880 -5.747 2.132) 9.984 3.849 ( 10.971 -1.972 1.380) 11.232 3.872 ( 0.680 -2.170 2.936) 3.713 3.903 ( -2.891 0.195 -1.089) 3.095 3.939 ( -7.279 2.129 0.869) 7.634 3.991 ( -1.696 4.117 5.598) 7.153 4.025 ( -4.114 -3.789 0.263) 5.599 4.069 ( -3.084 -3.541 -1.194) 4.845 4.107 ( -5.923 4.874 -3.642) 8.491 4.186 ( -0.507 -3.831 4.107) 5.639 4.248 ( -1.471 -3.994 -0.028) 4.256 4.291 ( -3.302 -1.284 0.207) 3.549 4.332 ( -3.510 -1.395 -2.516) 4.538 4.387 ( 1.481 -1.581 3.252) 3.908 4.420 ( 2.543 0.753 1.470) 3.032 4.434 ( -2.482 -2.839 0.396) 3.792 4.512 ( 2.813 3.094 -3.852) 5.686 4.547 ( 3.386 -1.116 2.534) 4.373 4.553 ( 2.466 2.126 2.794) 4.291 4.591 ( 3.716 1.603 0.384) 4.066 4.631 ( 4.484 3.470 -3.183) 6.503 4.665 ( 2.875 -1.569 -2.131) 3.907 4.675 ( 1.146 0.732 -1.709) 2.184 4.770 ( -1.362 2.233 -0.362) 2.640 4.777 ( -4.447 6.285 -0.556) 7.719 4.820 ( -2.166 -3.277 1.455) 4.189 4.858 ( -2.406 -5.618 -1.700) 6.344 5.174 ( 0.874 1.753 0.352) 1.990 5.206 ( -0.207 0.202 -0.213) 0.359 5.220 ( 0.297 0.110 -0.233) 0.393 5.231 ( 0.274 -0.138 0.090) 0.320 5.369 ( 1.057 0.866 -0.049) 1.367 5.387 ( 1.524 -0.595 -0.663) 1.766 5.422 ( -0.041 -0.474 0.971) 1.081 5.458 ( -1.253 -0.390 1.010) 1.656 5.635 ( -2.831 1.369 0.464) 3.179 5.656 ( -1.498 -1.141 0.722) 2.017 5.671 ( -1.256 1.513 -1.988) 2.796 5.724 ( -4.052 -3.715 1.764) 5.773 5.767 ( -2.128 0.645 2.352) 3.236 5.827 ( -5.771 1.012 0.155) 5.861 5.838 ( -0.969 -0.329 -1.892) 2.151 5.863 ( -1.711 1.593 -1.451) 2.751 5.895 ( 0.557 -0.656 -0.933) 1.269 5.950 ( -1.321 2.177 -1.555) 2.984 5.981 ( 0.937 0.267 -1.091) 1.463 5.994 ( 0.410 1.306 -0.400) 1.426 6.021 ( -0.898 -1.696 -1.378) 2.362 6.067 ( 1.955 3.684 0.303) 4.181 6.088 ( -0.447 -1.266 0.785) 1.556 6.098 ( 0.260 -0.394 0.084) 0.479 6.141 ( -0.446 0.503 -0.159) 0.691 6.169 ( -1.265 -1.730 -0.677) 2.247 6.175 ( -1.457 -0.138 -0.608) 1.585 6.208 ( -2.466 0.163 0.829) 2.607 6.238 ( -1.716 -0.199 -0.406) 1.774 6.253 ( 1.792 0.682 -0.645) 2.022 6.264 ( -2.226 -1.387 2.828) 3.856 6.291 ( 0.586 1.464 -0.288) 1.603 6.310 ( 0.559 -0.258 -1.158) 1.311 6.330 ( -0.999 2.176 -1.877) 3.042 6.370 ( -1.405 -0.660 -1.220) 1.974 6.395 ( -1.243 -0.588 -1.257) 1.863 6.408 ( 0.308 0.259 -2.459) 2.491 6.429 ( 1.009 0.034 -0.386) 1.081 6.455 ( -0.034 1.487 0.880) 1.729 6.467 ( 0.107 -1.204 0.732) 1.413 6.535 ( 1.007 2.779 1.236) 3.204 6.563 ( -0.078 -5.959 -0.324) 5.968 6.571 ( 2.024 -0.740 -0.699) 2.265 6.585 ( 1.243 -5.686 -0.580) 5.849 6.614 ( 2.247 -0.204 0.221) 2.267 6.643 ( 3.054 -2.560 -1.737) 4.348 6.650 ( 1.116 2.792 0.813) 3.115 6.667 ( 1.296 3.329 0.326) 3.587 6.722 ( 3.541 -1.341 2.091) 4.325 6.777 ( 3.461 -0.512 1.182) 3.693 6.795 ( 3.364 3.657 2.691) 5.651 6.882 ( 3.696 0.543 0.789) 3.818 6.898 ( 1.215 -0.676 3.911) 4.151 6.936 ( 2.959 -1.146 2.748) 4.198 6.958 ( 4.207 2.433 1.464) 5.075 7.029 ( 3.976 0.195 -1.568) 4.278 7.059 ( 2.536 2.590 0.471) 3.655 7.111 ( 0.127 0.543 3.148) 3.197 7.159 ( 4.865 -1.000 -1.320) 5.139 7.200 ( 3.680 1.433 -5.265) 6.582 7.241 ( 2.030 3.217 2.962) 4.821 7.271 ( 0.381 0.308 -0.737) 0.885 7.306 ( -1.429 0.489 -0.022) 1.511 7.350 ( 2.797 -0.392 0.827) 2.943 7.383 ( 0.903 0.046 0.248) 0.937 7.403 ( 5.648 -0.314 -1.766) 5.926 7.433 ( -1.781 -4.204 -0.366) 4.581 7.495 ( -0.258 -2.402 -0.855) 2.562 7.554 ( -0.129 -2.010 0.659) 2.119 7.560 ( -1.095 0.828 -0.436) 1.440 7.610 ( -3.792 -1.774 0.296) 4.197 7.656 ( -3.347 0.823 -1.839) 3.907 7.722 ( -1.394 1.187 0.072) 1.832 7.740 ( -4.130 -1.285 -0.311) 4.336 7.777 ( -0.095 2.514 0.682) 2.607 7.830 ( -2.219 1.356 0.906) 2.754 7.845 ( -0.645 1.027 -0.187) 1.227 7.870 ( -1.696 0.651 -0.983) 2.065 7.939 ( -2.805 -2.034 0.110) 3.467 7.943 ( -1.151 0.379 1.508) 1.934 7.965 ( -0.107 -0.686 0.280) 0.749 8.009 ( -3.572 -0.480 -0.147) 3.607 8.043 ( -0.092 1.224 1.056) 1.619 8.130 ( -1.767 -0.991 -1.705) 2.648 8.179 ( -4.559 -0.528 0.845) 4.667 8.212 ( -5.205 -0.470 -1.762) 5.515 8.454 ( 4.643 0.184 1.432) 4.862 8.488 ( 4.024 0.417 -1.348) 4.264 8.625 ( -3.809 -0.421 0.545) 3.871 8.641 ( -3.353 -1.136 -0.919) 3.657 8.745 ( 1.558 -0.508 -0.075) 1.641 8.770 ( 0.320 0.182 -0.036) 0.370 8.803 ( 0.066 0.048 0.451) 0.458 8.809 ( -0.183 0.151 -0.034) 0.239 11.239 ( -0.041 0.327 -0.096) 0.343 11.242 ( -0.133 -0.208 -0.194) 0.314 11.249 ( 0.199 0.471 0.122) 0.526 11.264 ( -0.537 -0.551 0.002) 0.770 11.318 ( 0.905 -0.021 -0.053) 0.907 11.323 ( 0.576 -0.093 -0.014) 0.584 11.373 ( -0.675 0.003 0.181) 0.699 11.378 ( -0.730 0.016 -0.212) 0.760 ======================= Grid point 52 (15/22) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -15.117 1.646 4.586) 15.883 1.353 ( 15.117 -1.646 4.586) 15.883 1.520 ( -17.320 -16.459 7.077) 24.919 1.520 ( 17.320 16.459 7.077) 24.919 1.662 ( 3.168 -5.652 -6.808) 9.399 1.662 ( -3.168 5.652 -6.808) 9.399 1.787 ( -15.972 -17.838 -11.372) 26.507 1.787 ( 15.972 17.838 -11.372) 26.507 2.009 ( -3.022 -1.628 -2.758) 4.403 2.009 ( 3.022 1.628 -2.758) 4.403 2.134 ( 0.756 -3.147 0.042) 3.237 2.134 ( -0.756 3.147 0.042) 3.237 2.195 ( 1.773 -1.193 -2.127) 3.015 2.195 ( -1.773 1.193 -2.127) 3.015 2.257 ( -6.518 -13.003 4.943) 15.363 2.257 ( 6.518 13.003 4.943) 15.363 2.333 ( -3.258 -1.656 3.917) 5.357 2.333 ( 3.258 1.656 3.917) 5.357 2.435 ( -4.591 -10.014 -3.974) 11.711 2.435 ( 4.591 10.014 -3.974) 11.711 2.567 ( 0.692 -4.414 3.775) 5.849 2.567 ( -0.692 4.414 3.775) 5.849 2.647 ( 0.850 -4.455 7.877) 9.090 2.647 ( -0.850 4.455 7.877) 9.090 2.661 ( -11.407 3.507 6.730) 13.701 2.661 ( 11.407 -3.507 6.730) 13.701 2.799 ( -1.266 -6.230 6.380) 9.007 2.799 ( 1.266 6.230 6.380) 9.007 2.866 ( 0.220 -7.528 0.477) 7.546 2.866 ( -0.220 7.528 0.477) 7.546 2.971 ( -0.123 -2.131 -0.062) 2.135 2.971 ( 0.123 2.131 -0.062) 2.135 3.115 ( 6.017 -4.881 -10.328) 12.912 3.115 ( -6.017 4.881 -10.328) 12.912 3.169 ( -16.669 4.464 -15.078) 22.916 3.169 ( 16.669 -4.464 -15.078) 22.916 3.350 ( -0.870 -8.792 0.569) 8.853 3.350 ( 0.870 8.792 0.569) 8.853 3.454 ( -2.114 -6.955 -1.886) 7.510 3.454 ( 2.114 6.955 -1.886) 7.510 3.539 ( -7.597 -7.676 -0.193) 10.801 3.539 ( 7.597 7.676 -0.193) 10.801 3.641 ( -5.908 -6.982 1.283) 9.235 3.641 ( 5.908 6.982 1.283) 9.235 3.796 ( -1.886 -0.059 5.253) 5.581 3.796 ( 1.886 0.059 5.253) 5.581 3.851 ( 0.946 -1.433 0.545) 1.802 3.851 ( -0.946 1.433 0.545) 1.802 3.940 ( -1.833 -2.613 1.565) 3.555 3.940 ( 1.833 2.613 1.565) 3.555 3.993 ( -2.317 -1.064 -1.256) 2.842 3.993 ( 2.317 1.064 -1.256) 2.842 4.074 ( -1.560 -0.400 -0.038) 1.611 4.074 ( 1.560 0.400 -0.038) 1.611 4.202 ( -0.149 -1.473 3.364) 3.675 4.202 ( 0.149 1.473 3.364) 3.675 4.270 ( -1.129 -1.714 -2.653) 3.354 4.270 ( 1.129 1.714 -2.653) 3.354 4.376 ( -1.598 -0.592 1.294) 2.139 4.376 ( 1.598 0.592 1.294) 2.139 4.521 ( -3.961 0.372 1.050) 4.115 4.521 ( 3.961 -0.372 1.050) 4.115 4.574 ( -0.677 -2.626 2.634) 3.781 4.574 ( 0.677 2.626 2.634) 3.781 4.649 ( -1.658 -0.115 -1.680) 2.363 4.649 ( 1.658 0.115 -1.680) 2.363 4.673 ( -1.303 -1.789 -2.057) 3.022 4.673 ( 1.303 1.789 -2.057) 3.022 4.757 ( -1.451 -6.289 0.038) 6.454 4.757 ( 1.451 6.289 0.038) 6.454 4.819 ( -1.821 -4.612 -1.222) 5.107 4.819 ( 1.821 4.612 -1.222) 5.107 5.194 ( -1.012 -0.907 -0.168) 1.370 5.194 ( 1.012 0.907 -0.168) 1.370 5.228 ( -0.306 -0.286 -0.057) 0.423 5.228 ( 0.306 0.286 -0.057) 0.423 5.400 ( -1.746 -0.713 0.719) 2.018 5.400 ( 1.746 0.713 0.719) 2.018 5.419 ( -1.634 0.463 -0.081) 1.700 5.419 ( 1.634 -0.463 -0.081) 1.700 5.629 ( -2.110 -1.115 1.596) 2.871 5.629 ( 2.110 1.115 1.596) 2.871 5.666 ( -0.894 -1.425 -1.102) 2.011 5.666 ( 0.894 1.425 -1.102) 2.011 5.754 ( -0.710 -2.101 1.805) 2.859 5.754 ( 0.710 2.101 1.805) 2.859 5.838 ( -0.402 -1.010 -2.011) 2.286 5.838 ( 0.402 1.010 -2.011) 2.286 5.921 ( 1.348 -3.361 -1.638) 3.975 5.921 ( -1.348 3.361 -1.638) 3.975 5.985 ( -0.438 -3.827 -0.940) 3.965 5.985 ( 0.438 3.827 -0.940) 3.965 6.061 ( -3.333 -4.161 -0.471) 5.352 6.061 ( 3.333 4.161 -0.471) 5.352 6.093 ( -0.110 -1.660 -0.475) 1.730 6.093 ( 0.110 1.660 -0.475) 1.730 6.144 ( -0.076 -0.989 -0.409) 1.073 6.144 ( 0.076 0.989 -0.409) 1.073 6.191 ( -2.439 -1.902 1.708) 3.533 6.191 ( 2.439 1.902 1.708) 3.533 6.220 ( -1.437 -1.913 2.675) 3.589 6.220 ( 1.437 1.913 2.675) 3.589 6.288 ( -0.498 -0.292 -0.574) 0.814 6.288 ( 0.498 0.292 -0.574) 0.814 6.316 ( 0.200 -2.473 -2.840) 3.771 6.316 ( -0.200 2.473 -2.840) 3.771 6.363 ( -0.969 -1.849 -2.422) 3.198 6.363 ( 0.969 1.849 -2.422) 3.198 6.427 ( -0.086 -1.290 -2.009) 2.389 6.427 ( 0.086 1.290 -2.009) 2.389 6.465 ( -0.656 -1.529 2.286) 2.828 6.465 ( 0.656 1.529 2.286) 2.828 6.551 ( -0.809 -5.713 0.882) 5.837 6.551 ( 0.809 5.713 0.882) 5.837 6.595 ( -0.468 -4.638 -0.458) 4.684 6.595 ( 0.468 4.638 -0.458) 4.684 6.646 ( -0.917 -1.591 -0.491) 1.901 6.646 ( 0.917 1.591 -0.491) 1.901 6.675 ( 0.189 -1.959 -0.319) 1.994 6.675 ( -0.189 1.959 -0.319) 1.994 6.779 ( -0.479 -0.318 3.197) 3.249 6.779 ( 0.479 0.318 3.197) 3.249 6.873 ( -2.736 -1.891 2.872) 4.395 6.873 ( 2.736 1.891 2.872) 4.395 6.947 ( -0.067 -2.230 -1.137) 2.504 6.947 ( 0.067 2.230 -1.137) 2.504 7.047 ( -4.023 0.116 7.105) 8.166 7.047 ( 4.023 -0.116 7.105) 8.166 7.091 ( 1.703 -1.932 -0.593) 2.643 7.091 ( -1.703 1.932 -0.593) 2.643 7.215 ( 1.139 -1.388 -2.213) 2.850 7.215 ( -1.139 1.388 -2.213) 2.850 7.265 ( 0.931 -3.278 0.450) 3.437 7.265 ( -0.931 3.278 0.450) 3.437 7.314 ( -4.480 -1.415 -4.894) 6.784 7.314 ( 4.480 1.415 -4.894) 6.784 7.397 ( -0.411 -1.101 0.146) 1.184 7.397 ( 0.411 1.101 0.146) 1.184 7.521 ( 0.304 -0.932 0.859) 1.304 7.521 ( -0.304 0.932 0.859) 1.304 7.562 ( -0.397 -2.077 0.517) 2.177 7.562 ( 0.397 2.077 0.517) 2.177 7.575 ( 1.900 -1.998 -0.745) 2.857 7.575 ( -1.900 1.998 -0.745) 2.857 7.698 ( 0.447 -1.580 -0.825) 1.838 7.698 ( -0.447 1.580 -0.825) 1.838 7.801 ( -2.011 -1.306 1.796) 2.996 7.801 ( 2.011 1.306 1.796) 2.996 7.836 ( -0.665 -0.963 -0.767) 1.400 7.836 ( 0.665 0.963 -0.767) 1.400 7.912 ( -1.098 -0.806 -0.378) 1.414 7.912 ( 1.098 0.806 -0.378) 1.414 7.979 ( -1.223 -0.830 0.319) 1.512 7.979 ( 1.223 0.830 0.319) 1.512 8.062 ( -2.976 -0.687 -0.172) 3.059 8.062 ( 2.976 0.687 -0.172) 3.059 8.162 ( -0.922 -1.615 -0.444) 1.912 8.162 ( 0.922 1.615 -0.444) 1.912 8.543 ( -4.680 -0.238 0.881) 4.768 8.543 ( 4.680 0.238 0.881) 4.768 8.568 ( -4.208 -0.617 -1.024) 4.375 8.568 ( 4.208 0.617 -1.024) 4.375 8.767 ( -0.679 0.098 -0.148) 0.701 8.767 ( 0.679 -0.098 -0.148) 0.701 8.804 ( -0.058 -0.196 0.227) 0.306 8.804 ( 0.058 0.196 0.227) 0.306 11.239 ( -0.046 -0.417 -0.164) 0.451 11.239 ( 0.046 0.417 -0.164) 0.451 11.255 ( -0.432 -0.526 0.136) 0.694 11.255 ( 0.432 0.526 0.136) 0.694 11.329 ( -0.106 -0.031 0.004) 0.111 11.329 ( 0.106 0.031 0.004) 0.111 11.368 ( -0.166 -0.045 -0.027) 0.174 11.368 ( 0.166 0.045 -0.027) 0.174 ======================= Grid point 57 (16/22) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 12.690 6.636 16.484) 21.836 0.986 ( 20.011 9.742 19.024) 29.279 1.151 ( 6.281 1.237 -21.467) 22.402 1.400 ( 13.495 12.106 -20.131) 27.091 1.618 ( 19.202 27.642 29.492) 44.750 1.876 ( 4.657 -4.754 8.558) 10.841 1.945 ( -9.103 -12.556 0.340) 15.512 1.960 ( -6.063 -9.388 2.349) 11.420 2.061 ( -5.429 2.398 1.573) 6.140 2.076 ( -4.448 -5.028 0.544) 6.735 2.123 ( -2.329 -5.067 -5.591) 7.897 2.142 ( -3.394 -2.523 -0.800) 4.304 2.231 ( 0.360 0.520 -2.425) 2.506 2.297 ( -6.363 1.372 3.904) 7.590 2.313 ( -7.803 -7.409 0.120) 10.761 2.367 ( 3.577 6.394 -19.759) 21.074 2.379 ( 1.545 3.236 -7.519) 8.331 2.423 ( -1.944 -2.339 0.307) 3.057 2.452 ( -2.067 -2.870 -1.922) 4.026 2.471 ( -5.501 -7.055 0.101) 8.947 2.517 ( 1.847 -1.081 -0.652) 2.237 2.564 ( 1.352 1.950 -1.928) 3.057 2.582 ( -2.989 3.581 2.007) 5.078 2.630 ( -7.080 4.813 0.810) 8.599 2.652 ( -0.889 6.394 -0.129) 6.457 2.664 ( -5.558 -0.541 -2.802) 6.248 2.736 ( 5.044 -0.409 1.350) 5.238 2.752 ( -1.623 -1.169 -0.168) 2.007 2.785 ( -14.715 6.841 0.168) 16.228 2.858 ( 1.985 1.222 0.462) 2.377 2.866 ( 1.435 -4.977 -0.550) 5.208 2.893 ( -1.867 1.411 -0.994) 2.542 2.910 ( 4.198 -2.565 0.054) 4.920 3.072 ( 2.334 -1.653 1.919) 3.444 3.121 ( -0.005 0.314 1.826) 1.853 3.271 ( 13.635 -1.284 1.871) 13.822 3.295 ( 12.790 -5.378 -3.720) 14.365 3.380 ( 9.377 4.401 -1.274) 10.437 3.399 ( 8.902 1.714 -4.308) 10.037 3.424 ( 10.415 7.107 -0.086) 12.609 3.523 ( 1.597 0.774 6.098) 6.351 3.592 ( 4.250 15.172 -0.264) 15.758 3.627 ( 2.168 6.570 3.163) 7.607 3.730 ( -4.364 -8.999 -5.806) 11.565 3.805 ( -1.883 -2.788 5.482) 6.432 3.811 ( -6.358 -4.644 2.690) 8.320 3.890 ( -8.900 -0.388 3.795) 9.683 3.923 ( -4.863 -2.198 1.091) 5.447 3.975 ( -2.263 -3.367 1.549) 4.342 4.023 ( -1.217 -1.539 0.473) 2.018 4.059 ( -1.853 -3.794 -0.641) 4.271 4.118 ( -3.562 -5.876 -4.637) 8.290 4.149 ( -5.424 0.899 3.294) 6.409 4.199 ( -2.336 0.005 0.570) 2.404 4.232 ( 0.809 -2.854 -0.165) 2.971 4.277 ( -0.391 1.082 2.931) 3.149 4.296 ( -1.198 -2.224 -0.983) 2.711 4.323 ( -4.861 4.844 3.139) 7.547 4.347 ( -0.079 -1.552 0.592) 1.663 4.377 ( -1.867 1.086 0.464) 2.209 4.427 ( -0.034 -1.848 -1.933) 2.674 4.478 ( -4.172 3.149 -4.980) 7.220 4.497 ( 3.340 -0.952 2.881) 4.512 4.503 ( 0.458 -0.378 -1.091) 1.243 4.542 ( 3.498 -1.252 -2.074) 4.255 4.572 ( 4.804 0.549 -2.207) 5.316 4.606 ( 3.825 3.210 1.463) 5.203 4.659 ( 3.342 3.746 -2.324) 5.532 4.728 ( -5.290 -5.778 0.819) 7.877 4.756 ( -4.277 -6.592 -1.383) 7.979 4.949 ( 1.833 3.695 0.067) 4.125 4.972 ( 0.687 3.619 0.174) 3.688 5.167 ( 2.164 -2.106 0.831) 3.132 5.188 ( 0.517 -0.519 0.135) 0.745 5.205 ( -0.403 1.060 1.065) 1.556 5.229 ( -1.159 -0.281 -0.914) 1.502 5.362 ( 0.538 0.020 -0.524) 0.751 5.373 ( 0.682 1.157 -1.180) 1.788 5.440 ( -0.485 0.858 1.434) 1.740 5.441 ( 1.247 0.720 0.948) 1.724 5.633 ( -2.579 -2.347 -0.990) 3.625 5.688 ( -1.910 -3.062 0.415) 3.633 5.697 ( -1.526 -3.565 0.095) 3.879 5.751 ( -5.230 -5.175 1.191) 7.453 5.778 ( -5.839 -0.164 1.179) 5.959 5.839 ( -3.767 -1.483 -2.468) 4.741 5.863 ( 1.310 -2.715 -1.639) 3.431 5.873 ( 0.946 -3.043 -0.353) 3.206 5.920 ( -2.142 -0.085 0.468) 2.194 5.939 ( 2.205 -2.484 0.181) 3.326 5.969 ( -0.718 0.052 -0.323) 0.789 5.994 ( 0.969 0.888 -2.408) 2.743 6.051 ( -1.277 -2.082 2.062) 3.196 6.059 ( 0.769 2.582 -0.281) 2.708 6.098 ( 1.551 -0.441 -1.276) 2.057 6.131 ( -0.282 -0.332 -0.510) 0.671 6.137 ( -0.967 -0.058 0.476) 1.080 6.186 ( -2.722 -0.761 -0.592) 2.887 6.216 ( -0.446 -1.628 -2.847) 3.310 6.237 ( -0.469 0.773 0.762) 1.182 6.248 ( -0.970 -3.756 -1.339) 4.104 6.272 ( 0.362 -2.066 0.911) 2.287 6.301 ( -1.128 -2.163 0.469) 2.485 6.311 ( 0.513 -2.198 0.066) 2.258 6.340 ( -1.155 0.185 0.641) 1.334 6.357 ( 0.405 1.409 -0.083) 1.469 6.361 ( -2.648 1.233 -1.033) 3.098 6.392 ( -1.802 -2.130 0.112) 2.792 6.405 ( -0.411 0.785 0.244) 0.919 6.425 ( 3.632 -1.619 -0.007) 3.976 6.435 ( -0.950 0.139 -1.976) 2.197 6.459 ( -1.683 0.546 1.340) 2.219 6.466 ( -2.644 -0.285 0.158) 2.664 6.505 ( 1.461 0.595 -4.485) 4.755 6.527 ( 1.240 4.478 -0.251) 4.654 6.535 ( -0.237 4.537 -0.390) 4.560 6.586 ( 4.433 1.249 0.570) 4.641 6.611 ( 2.823 -0.503 0.443) 2.901 6.645 ( 2.516 5.770 0.426) 6.310 6.679 ( 4.231 4.138 -1.230) 6.045 6.733 ( 1.111 3.142 3.758) 5.023 6.777 ( 0.714 4.757 6.613) 8.177 6.798 ( 2.954 -0.904 1.441) 3.409 6.834 ( 0.489 3.201 0.754) 3.325 6.853 ( 4.506 0.766 3.122) 5.535 6.921 ( 8.415 2.881 -3.758) 9.656 6.952 ( 3.120 0.008 -1.618) 3.514 6.967 ( 1.967 5.973 0.670) 6.324 7.044 ( 4.293 2.113 -2.325) 5.320 7.063 ( 3.889 3.153 -1.537) 5.237 7.129 ( 0.829 3.824 3.303) 5.120 7.149 ( 6.211 2.934 0.052) 6.869 7.174 ( 6.303 0.177 1.469) 6.474 7.231 ( 2.431 7.951 0.170) 8.316 7.278 ( -0.717 -0.780 -0.560) 1.198 7.309 ( -2.485 0.484 -0.596) 2.601 7.349 ( 0.496 -1.802 0.500) 1.935 7.390 ( 0.135 1.001 0.350) 1.069 7.491 ( -2.529 -0.772 0.630) 2.718 7.514 ( -1.130 -1.144 -1.419) 2.144 7.557 ( -1.835 0.145 -0.466) 1.899 7.581 ( -0.054 -0.491 -0.244) 0.551 7.672 ( -4.700 -0.276 -0.501) 4.734 7.687 ( -0.240 -1.182 -0.987) 1.558 7.725 ( 1.255 -1.636 0.183) 2.070 7.759 ( -0.517 -2.220 -0.944) 2.467 7.800 ( -3.643 -1.796 -0.644) 4.113 7.843 ( -2.565 -3.277 0.758) 4.230 7.860 ( -0.042 -3.116 1.098) 3.304 7.902 ( -1.299 -1.377 -0.663) 2.006 7.942 ( -0.183 -0.066 0.435) 0.476 7.954 ( -0.472 -0.194 -0.149) 0.532 7.977 ( -3.046 -0.474 1.100) 3.274 8.016 ( 0.809 -1.398 2.910) 3.328 8.085 ( -2.655 -3.359 -0.366) 4.297 8.123 ( -1.700 -0.263 -2.417) 2.967 8.212 ( -8.469 -6.371 1.263) 10.673 8.313 ( -4.441 -5.093 -1.091) 6.845 8.404 ( 2.504 2.404 1.826) 3.922 8.446 ( 2.201 1.871 -1.574) 3.290 8.671 ( -1.509 -1.287 0.058) 1.984 8.680 ( -1.839 -0.161 -0.625) 1.949 8.721 ( -0.733 1.723 0.076) 1.874 8.751 ( 1.201 -0.751 0.266) 1.441 8.800 ( 0.112 0.009 0.619) 0.630 8.812 ( 0.250 0.113 -0.382) 0.471 11.234 ( -0.193 -0.251 -0.089) 0.329 11.238 ( -0.024 -0.296 -0.013) 0.298 11.256 ( 0.482 0.158 0.198) 0.545 11.274 ( 0.065 0.745 -0.711) 1.032 11.306 ( 0.299 0.093 0.225) 0.386 11.313 ( 0.038 0.312 -0.103) 0.331 11.380 ( -0.602 -0.607 0.185) 0.874 11.385 ( -0.537 -0.552 -0.207) 0.797 ======================= Grid point 58 (17/22) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.041 ( 17.785 4.311 8.623) 20.230 1.318 ( 8.079 -3.018 -15.592) 17.818 1.426 ( 25.325 7.495 11.287) 28.722 1.644 ( -7.885 -6.306 -1.810) 10.257 1.716 ( 5.216 4.812 -8.178) 10.828 1.750 ( -9.689 -11.660 -4.654) 15.859 1.847 ( -11.491 6.815 3.128) 13.721 1.945 ( -8.586 6.035 -2.814) 10.865 1.997 ( 4.588 -1.276 2.969) 5.611 2.044 ( 3.417 -2.416 3.654) 5.556 2.074 ( 4.171 -0.943 2.939) 5.189 2.124 ( 1.319 1.944 8.620) 8.934 2.176 ( -2.377 -2.736 -0.048) 3.624 2.251 ( -3.686 -3.367 0.868) 5.067 2.287 ( 2.195 -6.415 2.017) 7.074 2.296 ( -6.525 1.809 0.218) 6.775 2.309 ( -5.931 -4.467 0.311) 7.432 2.385 ( 5.315 7.673 4.025) 10.165 2.417 ( -8.248 5.537 2.038) 10.141 2.440 ( -6.692 4.295 0.645) 7.977 2.471 ( -5.014 1.855 0.850) 5.413 2.489 ( -3.238 4.008 -0.533) 5.180 2.536 ( 6.811 -3.906 -5.439) 9.551 2.561 ( 0.867 0.036 2.525) 2.669 2.614 ( 1.691 -0.236 -7.314) 7.511 2.659 ( 3.015 -2.747 -3.233) 5.205 2.703 ( 10.209 7.854 -10.024) 16.322 2.739 ( 4.655 11.389 -5.400) 13.436 2.813 ( 1.385 -4.109 5.877) 7.304 2.846 ( -0.194 3.060 6.026) 6.762 2.949 ( 2.940 -0.954 -3.149) 4.412 2.991 ( 5.430 -2.553 -0.044) 6.000 3.030 ( 2.617 -6.687 2.125) 7.489 3.079 ( -0.508 0.447 5.071) 5.116 3.168 ( 2.325 -12.459 -5.680) 13.889 3.335 ( -3.885 -6.132 -7.069) 10.132 3.440 ( 1.040 -0.032 -2.593) 2.793 3.486 ( -7.818 -2.518 5.806) 10.058 3.504 ( -1.021 1.914 2.034) 2.974 3.568 ( 5.281 7.468 0.613) 9.167 3.621 ( -0.117 6.360 -0.253) 6.366 3.631 ( -1.012 3.065 2.457) 4.057 3.675 ( -0.577 1.728 -0.704) 1.953 3.692 ( -1.883 4.232 -3.309) 5.693 3.724 ( 2.829 4.593 -1.306) 5.550 3.770 ( 1.538 -1.755 -2.745) 3.603 3.806 ( 3.614 0.241 5.773) 6.815 3.854 ( 5.946 -0.436 0.975) 6.041 3.928 ( -0.298 3.108 -1.854) 3.631 3.945 ( -7.252 0.227 -3.201) 7.930 4.029 ( -0.073 1.344 0.356) 1.393 4.039 ( -2.240 1.578 -0.404) 2.769 4.093 ( -3.911 1.384 6.032) 7.321 4.122 ( -5.182 2.193 4.456) 7.178 4.157 ( -0.122 -5.050 -0.147) 5.053 4.212 ( -7.151 3.704 -2.174) 8.342 4.275 ( -1.553 0.502 -0.850) 1.840 4.308 ( -0.534 -1.435 0.711) 1.688 4.341 ( 1.797 -2.501 0.409) 3.106 4.370 ( -0.105 -2.672 1.154) 2.913 4.408 ( -0.291 -0.529 0.486) 0.775 4.466 ( 1.799 -4.376 -2.252) 5.240 4.509 ( -0.712 -6.972 0.620) 7.035 4.526 ( -0.066 -3.621 2.708) 4.521 4.599 ( 0.030 -5.811 -3.241) 6.654 4.602 ( -1.904 -5.997 1.307) 6.427 4.622 ( -1.731 -5.401 -0.962) 5.752 4.698 ( 3.268 3.643 -0.022) 4.893 4.724 ( 1.968 -1.974 -0.590) 2.849 4.757 ( 3.899 5.237 -1.428) 6.683 4.947 ( -1.707 7.616 -0.119) 7.806 4.949 ( -1.198 7.641 -0.461) 7.748 5.197 ( -0.322 -0.120 0.006) 0.344 5.204 ( -0.770 0.152 -0.134) 0.796 5.211 ( 1.026 -1.219 0.332) 1.628 5.215 ( 1.429 -1.560 -0.048) 2.117 5.378 ( 1.259 -0.190 -0.078) 1.275 5.391 ( 1.381 1.133 -0.939) 2.018 5.421 ( -0.927 0.402 1.355) 1.690 5.457 ( -0.578 0.085 0.521) 0.783 5.592 ( -1.708 -4.008 0.427) 4.378 5.620 ( -2.720 -5.225 1.699) 6.131 5.648 ( -3.498 -0.735 0.808) 3.665 5.684 ( -3.077 -1.081 0.657) 3.327 5.730 ( 0.923 -3.241 -0.079) 3.371 5.787 ( -2.735 -0.387 0.272) 2.775 5.841 ( -3.841 -0.586 -1.063) 4.028 5.867 ( -3.035 -0.442 -2.980) 4.276 5.885 ( -0.105 -1.654 -3.716) 4.069 5.942 ( 0.154 -0.976 -0.415) 1.072 5.973 ( -1.344 -1.004 -3.127) 3.548 5.984 ( -0.850 -4.635 -0.574) 4.747 6.051 ( 0.525 -2.088 0.690) 2.261 6.056 ( 1.537 2.066 1.938) 3.223 6.078 ( -2.068 -1.658 -0.984) 2.827 6.128 ( -0.873 0.692 -0.625) 1.277 6.141 ( -0.509 -0.383 0.045) 0.639 6.157 ( -0.007 -2.501 0.079) 2.502 6.191 ( -1.964 -0.435 0.252) 2.027 6.218 ( 1.434 4.568 -0.330) 4.799 6.246 ( 0.060 0.984 0.028) 0.986 6.263 ( -1.605 -0.632 1.577) 2.337 6.277 ( -0.350 -1.194 -0.611) 1.386 6.290 ( 0.431 -0.775 1.858) 2.059 6.327 ( -0.139 2.888 0.680) 2.970 6.340 ( 0.041 1.548 -0.701) 1.700 6.356 ( -0.956 -2.788 -3.099) 4.276 6.387 ( 0.861 0.119 1.853) 2.047 6.412 ( 0.152 1.365 0.553) 1.480 6.423 ( 0.492 1.879 -1.332) 2.356 6.449 ( 0.436 -1.767 1.317) 2.247 6.474 ( 1.030 1.660 -0.963) 2.178 6.489 ( -0.154 2.269 -1.819) 2.912 6.543 ( 3.845 -0.711 -0.584) 3.953 6.552 ( 1.060 3.737 -1.253) 4.082 6.577 ( 3.433 2.223 -2.463) 4.775 6.653 ( 2.654 0.168 0.417) 2.691 6.674 ( 0.737 -0.267 0.645) 1.016 6.695 ( 2.954 2.742 1.908) 4.459 6.731 ( 1.178 4.304 1.617) 4.746 6.752 ( 0.884 4.795 0.987) 4.975 6.786 ( 3.216 1.553 0.304) 3.584 6.841 ( 2.510 0.410 2.936) 3.885 6.892 ( 0.671 1.280 4.456) 4.685 6.909 ( 5.099 1.314 4.778) 7.110 6.970 ( -0.310 2.712 3.068) 4.107 7.012 ( 1.855 3.967 -3.705) 5.736 7.021 ( 3.015 -0.645 0.922) 3.218 7.113 ( -1.224 0.465 4.481) 4.668 7.133 ( 1.774 2.385 -1.871) 3.512 7.164 ( 5.355 0.063 -6.173) 8.173 7.231 ( -3.550 -3.570 -1.149) 5.164 7.256 ( -0.424 3.599 -1.377) 3.876 7.277 ( 0.374 -0.673 -2.920) 3.020 7.309 ( 10.136 0.585 0.899) 10.193 7.320 ( 2.644 -4.836 1.871) 5.821 7.369 ( 3.758 1.462 1.869) 4.444 7.382 ( -1.237 0.635 -0.204) 1.405 7.426 ( -2.806 1.383 2.005) 3.716 7.487 ( -1.566 1.559 -3.314) 3.983 7.532 ( -0.175 0.272 -0.947) 1.001 7.574 ( -0.173 0.866 0.252) 0.919 7.602 ( -1.981 0.436 -0.183) 2.036 7.673 ( -1.302 0.715 -0.774) 1.675 7.700 ( -3.367 -2.084 -0.639) 4.011 7.738 ( -0.062 -0.165 0.038) 0.181 7.785 ( -0.984 -2.613 2.010) 3.440 7.812 ( -0.427 -1.871 -0.071) 1.920 7.842 ( -2.263 -1.630 -0.126) 2.792 7.862 ( -2.976 -0.458 -0.941) 3.155 7.901 ( -2.480 -1.648 0.180) 2.983 7.939 ( -1.290 -0.861 -0.068) 1.552 7.950 ( 0.145 -0.976 0.049) 0.988 7.984 ( -4.628 -1.930 -0.240) 5.020 8.033 ( -0.674 -2.519 0.758) 2.716 8.058 ( -3.237 -5.251 1.620) 6.378 8.148 ( -0.401 -1.346 -1.312) 1.921 8.212 ( -4.497 -0.349 -1.061) 4.633 8.469 ( 4.211 1.353 1.498) 4.670 8.506 ( 3.983 1.466 -1.166) 4.402 8.621 ( -3.627 0.020 0.010) 3.627 8.633 ( -3.067 0.178 -0.212) 3.080 8.733 ( 1.323 -0.611 -0.360) 1.501 8.759 ( 0.065 -1.188 0.159) 1.201 8.801 ( -0.012 -0.225 0.371) 0.434 8.812 ( -0.268 0.093 0.026) 0.285 11.233 ( 0.058 -0.316 -0.146) 0.353 11.241 ( 0.330 -0.248 0.005) 0.413 11.257 ( -0.336 0.248 0.144) 0.441 11.267 ( -0.520 0.809 -0.177) 0.978 11.315 ( 0.678 -0.248 0.206) 0.751 11.320 ( 0.637 -0.162 -0.187) 0.684 11.366 ( -0.793 -0.766 0.147) 1.113 11.371 ( -0.830 -0.730 -0.153) 1.116 ======================= Grid point 59 (18/22) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.221 ( -14.160 -6.374 6.329) 16.769 1.335 ( 6.200 -1.094 -2.282) 6.697 1.482 ( -13.423 7.010 6.425) 16.450 1.509 ( -4.156 -6.205 -6.058) 9.617 1.627 ( 1.096 1.239 -4.311) 4.617 1.731 ( -7.325 5.918 -8.910) 12.964 1.903 ( 4.951 3.368 5.646) 8.230 1.912 ( 8.764 1.624 2.863) 9.362 1.998 ( -3.988 -0.605 -2.636) 4.818 2.059 ( 7.466 2.655 -5.508) 9.650 2.079 ( 3.306 -2.282 -1.621) 4.332 2.106 ( -5.555 -0.931 -1.031) 5.726 2.167 ( -0.845 -2.034 -1.874) 2.892 2.190 ( -0.748 0.228 -1.636) 1.813 2.204 ( 5.789 3.873 -3.988) 8.026 2.231 ( -0.391 -1.721 -3.297) 3.739 2.321 ( -3.827 -1.122 0.802) 4.068 2.359 ( -0.999 -0.287 1.952) 2.211 2.447 ( 1.099 -3.558 3.328) 4.994 2.515 ( 4.644 -2.814 6.379) 8.377 2.539 ( 6.881 -3.706 4.390) 8.964 2.555 ( 3.049 3.651 1.660) 5.038 2.570 ( 2.945 -0.776 6.032) 6.758 2.641 ( 8.627 0.011 5.625) 10.298 2.691 ( 4.421 3.413 3.897) 6.810 2.754 ( 5.698 0.259 7.908) 9.750 2.800 ( -2.411 -0.334 4.010) 4.691 2.840 ( 2.185 7.179 0.117) 7.505 2.903 ( 9.222 -5.082 -4.521) 11.459 2.920 ( 2.383 0.809 3.525) 4.331 2.954 ( -3.898 6.519 0.508) 7.612 3.011 ( -2.201 -1.732 -3.766) 4.693 3.046 ( -2.089 -1.310 2.740) 3.686 3.077 ( 0.330 -7.266 0.507) 7.291 3.150 ( 0.693 2.152 -4.727) 5.240 3.194 ( -3.712 -2.259 -2.406) 4.967 3.223 ( -3.263 -7.337 -7.085) 10.709 3.333 ( -14.853 7.493 -12.867) 21.031 3.341 ( -11.609 -5.198 -0.551) 12.731 3.370 ( -17.746 2.853 -10.685) 20.910 3.617 ( -0.895 7.792 1.514) 7.988 3.670 ( 0.227 6.099 -2.369) 6.547 3.724 ( 4.984 6.176 1.629) 8.102 3.773 ( 5.471 -0.643 5.304) 7.647 3.792 ( 1.511 2.557 3.255) 4.407 3.828 ( 3.058 3.447 0.698) 4.660 3.842 ( 1.762 1.723 0.630) 2.543 3.893 ( 0.092 1.530 -2.571) 2.994 3.925 ( -4.890 1.328 4.264) 6.623 3.968 ( -1.387 -0.112 -0.336) 1.431 3.995 ( 5.272 0.462 -0.975) 5.382 4.044 ( 1.056 5.821 -0.527) 5.940 4.065 ( -1.574 0.107 -0.093) 1.580 4.090 ( 2.340 1.751 0.475) 2.961 4.169 ( 4.921 -1.672 2.732) 5.871 4.233 ( 3.258 -0.069 0.731) 3.340 4.255 ( 1.746 0.443 0.259) 1.820 4.315 ( 3.060 2.545 -0.881) 4.076 4.350 ( 0.089 -2.721 1.930) 3.337 4.379 ( 1.056 -0.640 2.144) 2.475 4.432 ( -5.181 -8.351 3.280) 10.360 4.440 ( 0.881 -3.578 -0.392) 3.706 4.501 ( -0.755 -6.588 0.750) 6.673 4.529 ( 2.823 -5.438 -1.938) 6.427 4.549 ( -0.427 -7.909 0.117) 7.921 4.585 ( -3.157 -7.898 -2.691) 8.921 4.591 ( -2.103 -6.759 0.270) 7.084 4.692 ( -2.357 -3.657 -3.362) 5.498 4.772 ( -1.033 6.286 0.436) 6.386 4.779 ( -0.745 6.268 0.444) 6.328 4.935 ( 1.561 8.752 -0.426) 8.901 4.959 ( 1.998 8.017 -0.691) 8.291 5.173 ( -1.654 -1.257 0.070) 2.079 5.202 ( -0.219 -0.234 -0.126) 0.344 5.216 ( -0.332 -0.902 0.308) 1.009 5.225 ( 0.088 -0.741 -0.245) 0.785 5.393 ( -1.844 0.049 1.325) 2.271 5.404 ( 1.056 0.022 0.153) 1.067 5.425 ( 0.841 0.343 0.344) 0.971 5.434 ( 0.279 0.876 -1.040) 1.388 5.576 ( -0.244 -3.867 1.579) 4.184 5.597 ( 0.120 -4.044 1.515) 4.320 5.631 ( 0.768 -2.346 0.190) 2.476 5.665 ( 1.855 0.530 -0.147) 1.935 5.704 ( -2.837 -2.686 0.186) 3.911 5.753 ( 0.449 -1.177 3.234) 3.471 5.813 ( -0.126 -1.442 -4.474) 4.703 5.832 ( -0.021 0.033 -2.062) 2.062 5.885 ( 0.483 -0.657 -3.749) 3.836 5.912 ( -2.433 -1.727 -1.015) 3.151 5.956 ( 0.508 -2.202 -2.340) 3.253 5.994 ( -0.642 -2.083 0.557) 2.250 6.035 ( 0.183 -2.350 -1.290) 2.688 6.060 ( 0.104 -2.809 0.072) 2.812 6.096 ( -0.932 -1.777 -0.252) 2.022 6.106 ( 0.138 -1.414 0.552) 1.524 6.145 ( 0.153 1.407 1.382) 1.978 6.156 ( -1.333 0.450 1.516) 2.068 6.168 ( 0.271 0.141 -0.070) 0.313 6.222 ( 0.078 0.967 -1.492) 1.779 6.242 ( -0.126 0.999 0.627) 1.186 6.268 ( 0.844 3.208 -0.498) 3.355 6.277 ( -0.232 0.271 -1.263) 1.313 6.312 ( 1.645 2.882 1.059) 3.484 6.317 ( -0.732 1.960 3.199) 3.822 6.339 ( 1.507 1.825 -1.491) 2.797 6.374 ( 1.039 -1.517 -2.114) 2.802 6.394 ( -0.217 2.102 1.169) 2.415 6.406 ( -0.303 0.698 -1.032) 1.282 6.434 ( 0.420 2.277 -0.378) 2.347 6.459 ( 0.597 2.161 0.112) 2.245 6.485 ( 0.601 -3.354 0.161) 3.412 6.500 ( -0.760 1.051 -0.416) 1.362 6.535 ( -1.524 3.432 -1.133) 3.922 6.586 ( 0.223 -1.058 -1.004) 1.476 6.617 ( -0.131 0.846 0.152) 0.870 6.646 ( -1.659 0.440 -1.538) 2.305 6.670 ( -0.541 0.011 0.353) 0.646 6.733 ( 0.970 3.075 3.067) 4.450 6.751 ( 2.206 4.163 1.343) 4.899 6.797 ( -0.249 1.108 4.867) 4.998 6.829 ( 2.128 5.291 0.203) 5.707 6.869 ( -1.896 2.447 3.288) 4.516 6.894 ( 1.569 0.097 -0.531) 1.659 6.942 ( -0.820 1.672 2.739) 3.312 7.004 ( -0.354 2.396 -3.607) 4.344 7.016 ( 0.670 -1.083 8.906) 8.996 7.054 ( -1.805 -0.509 6.355) 6.626 7.070 ( 1.116 -0.248 1.119) 1.600 7.121 ( -4.129 -0.266 -3.397) 5.354 7.178 ( -0.594 -3.375 -1.484) 3.734 7.222 ( 0.410 0.748 -4.449) 4.530 7.242 ( -0.589 0.168 -2.104) 2.192 7.269 ( -3.274 -2.146 -3.766) 5.432 7.276 ( -2.293 -1.963 -0.078) 3.020 7.338 ( 1.139 1.345 -4.277) 4.626 7.402 ( -0.800 1.339 1.709) 2.314 7.431 ( -0.364 1.904 -0.011) 1.938 7.494 ( 6.906 -1.821 -0.110) 7.143 7.509 ( 3.324 -1.095 -1.278) 3.726 7.550 ( 1.215 0.545 0.048) 1.333 7.572 ( -0.060 3.423 0.555) 3.468 7.618 ( 3.147 1.915 0.706) 3.751 7.637 ( -1.872 2.894 1.038) 3.599 7.671 ( 0.233 -1.602 -0.797) 1.804 7.700 ( -4.808 -2.865 -1.141) 5.712 7.750 ( -0.601 0.035 2.069) 2.154 7.779 ( -1.344 -1.945 0.036) 2.364 7.823 ( -1.742 -2.214 -2.536) 3.790 7.833 ( 0.841 0.084 1.265) 1.521 7.889 ( 1.038 -1.338 0.752) 1.853 7.915 ( 1.220 -0.562 -0.511) 1.437 7.956 ( 0.223 -1.548 1.594) 2.233 7.974 ( 1.452 -1.510 -0.490) 2.152 8.008 ( -2.315 -4.396 0.848) 5.041 8.030 ( 1.041 -3.549 -0.426) 3.723 8.139 ( -0.326 -1.192 -1.240) 1.750 8.189 ( 1.263 0.802 -0.146) 1.503 8.543 ( -3.228 0.416 0.493) 3.292 8.546 ( 1.551 0.344 1.190) 1.985 8.572 ( -1.569 0.843 -0.860) 1.977 8.587 ( 3.754 1.024 -0.957) 4.007 8.754 ( 0.583 -1.204 -0.174) 1.349 8.757 ( -0.283 -1.156 -0.134) 1.197 8.799 ( -0.183 -0.364 0.095) 0.418 8.808 ( 0.008 0.116 0.272) 0.296 11.233 ( -0.075 -0.213 -0.121) 0.257 11.245 ( -0.486 -0.325 0.079) 0.590 11.249 ( 0.233 0.564 -0.192) 0.640 11.265 ( 0.295 0.628 0.191) 0.720 11.326 ( 0.153 -0.294 0.057) 0.336 11.328 ( -0.039 -0.225 -0.035) 0.231 11.357 ( 0.008 -0.965 -0.063) 0.967 11.360 ( -0.043 -0.875 0.012) 0.876 ======================= Grid point 61 (19/22) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -14.264 3.215 11.062) 18.334 1.194 ( -13.093 11.166 12.953) 21.538 1.244 ( -8.759 -0.656 -13.684) 16.261 1.579 ( -6.836 9.353 -18.064) 21.460 1.673 ( 11.623 -5.090 -1.128) 12.738 1.746 ( 8.745 -2.289 -0.564) 9.057 1.844 ( 0.871 -5.797 7.215) 9.297 1.984 ( 1.044 -4.136 2.429) 4.909 2.014 ( 1.638 -1.956 -3.862) 4.629 2.086 ( 0.127 -0.861 -0.645) 1.083 2.113 ( 2.324 -3.473 -2.369) 4.803 2.174 ( 5.203 -5.110 -0.932) 7.352 2.200 ( -3.492 0.971 -0.417) 3.648 2.274 ( -7.169 2.079 5.084) 9.031 2.281 ( -4.038 2.278 2.862) 5.448 2.305 ( 4.611 -4.178 -1.633) 6.433 2.322 ( -8.611 5.812 7.114) 12.591 2.381 ( 15.579 12.615 4.393) 20.521 2.439 ( -1.306 -3.856 5.017) 6.461 2.521 ( 12.832 10.689 -5.940) 17.726 2.523 ( -0.672 -1.747 0.131) 1.876 2.538 ( -0.518 -4.030 2.156) 4.600 2.585 ( -2.507 4.852 3.312) 6.387 2.637 ( -2.283 0.167 4.572) 5.114 2.671 ( 2.557 3.899 4.734) 6.645 2.728 ( -10.879 2.031 -11.605) 16.036 2.751 ( -4.539 -3.152 1.488) 5.723 2.843 ( -5.513 -11.263 0.256) 12.542 2.892 ( -8.693 -0.516 -6.862) 11.087 2.928 ( -6.797 -3.429 -1.598) 7.779 2.945 ( -2.418 -0.865 -3.180) 4.087 2.970 ( -5.801 -0.673 -0.965) 5.919 3.035 ( -2.380 -0.689 4.523) 5.157 3.070 ( -11.800 -4.934 -1.215) 12.848 3.108 ( 4.854 -3.211 3.197) 6.640 3.171 ( -2.548 0.840 -1.232) 2.952 3.185 ( 6.944 10.758 -3.967) 13.404 3.246 ( 16.483 -0.478 3.710) 16.902 3.286 ( 8.712 1.551 -6.469) 10.961 3.461 ( 14.710 0.131 -10.734) 18.210 3.558 ( -6.093 8.641 1.545) 10.686 3.618 ( -4.337 4.884 -3.197) 7.272 3.737 ( -0.440 -0.599 5.936) 5.983 3.802 ( -4.461 0.206 2.219) 4.987 3.809 ( -5.933 1.782 1.359) 6.342 3.828 ( -0.990 -0.973 1.851) 2.314 3.875 ( 4.223 -0.453 1.802) 4.613 3.904 ( -0.034 -1.497 0.196) 1.510 3.913 ( -1.777 -0.139 1.915) 2.616 3.954 ( 6.307 3.274 -1.720) 7.311 3.999 ( -0.402 4.645 1.765) 4.985 4.046 ( 0.774 -0.602 -2.955) 3.113 4.128 ( 5.038 5.531 0.884) 7.533 4.152 ( 4.661 4.588 0.764) 6.585 4.220 ( -3.967 -5.544 2.667) 7.321 4.279 ( 0.850 -0.456 0.815) 1.263 4.294 ( 4.139 -1.094 0.805) 4.356 4.340 ( -1.533 0.438 -1.052) 1.910 4.362 ( -1.083 -2.071 2.447) 3.384 4.398 ( 0.253 -5.565 3.974) 6.843 4.421 ( 4.826 -0.414 -0.392) 4.860 4.445 ( 2.712 -0.981 1.840) 3.421 4.478 ( -3.983 -8.952 -2.696) 10.163 4.517 ( -2.627 -5.524 -0.103) 6.118 4.531 ( 0.908 -0.834 -2.611) 2.888 4.590 ( 1.059 -5.877 -0.112) 5.973 4.632 ( 1.521 -5.814 -2.440) 6.486 4.641 ( 3.480 -4.789 -2.362) 6.374 4.698 ( -5.066 5.837 1.593) 7.891 4.745 ( -3.345 5.569 -1.955) 6.784 4.973 ( 1.254 7.664 0.767) 7.803 4.996 ( 0.975 6.515 -1.121) 6.683 5.148 ( -0.490 -0.612 0.233) 0.818 5.192 ( -0.753 -1.170 0.011) 1.391 5.210 ( -0.069 -0.852 0.052) 0.856 5.226 ( 0.069 -0.679 -0.243) 0.725 5.366 ( -0.730 0.502 0.512) 1.023 5.397 ( -1.097 0.557 -0.993) 1.581 5.435 ( 0.589 0.552 1.195) 1.442 5.459 ( 0.222 -0.697 0.491) 0.881 5.589 ( 2.167 -3.085 1.136) 3.937 5.613 ( 1.797 -3.748 -0.325) 4.169 5.654 ( 2.028 -0.590 0.401) 2.150 5.701 ( 1.664 -4.625 0.851) 4.988 5.750 ( 4.338 -1.474 1.198) 4.736 5.775 ( 3.438 -1.608 2.047) 4.313 5.825 ( 1.377 -0.945 -4.245) 4.562 5.835 ( 0.174 -1.754 -3.121) 3.585 5.889 ( 1.314 0.372 -0.360) 1.412 5.921 ( 0.782 -0.253 -2.728) 2.850 5.976 ( 2.473 -2.820 1.375) 3.995 5.997 ( 1.013 0.401 -1.083) 1.537 6.003 ( -1.868 -1.491 0.372) 2.418 6.083 ( 0.523 -0.243 -0.208) 0.613 6.091 ( 0.593 -1.495 -1.833) 2.439 6.112 ( -0.475 -0.422 -0.131) 0.649 6.123 ( 0.993 -0.411 1.070) 1.517 6.147 ( 1.635 -1.161 0.983) 2.234 6.176 ( 0.003 -2.218 -1.902) 2.922 6.224 ( -1.319 2.173 -1.673) 3.043 6.235 ( 0.030 1.237 -0.652) 1.398 6.264 ( 0.860 0.865 0.420) 1.290 6.291 ( -1.539 3.393 2.284) 4.370 6.327 ( 2.526 2.696 0.953) 3.815 6.337 ( 0.860 1.762 1.781) 2.649 6.345 ( -1.306 3.100 -0.006) 3.364 6.384 ( 0.145 -0.545 -1.219) 1.343 6.390 ( -0.276 0.107 -1.473) 1.502 6.406 ( 0.371 -2.068 -0.529) 2.167 6.430 ( -0.963 1.235 1.194) 1.970 6.456 ( -2.025 -0.019 0.293) 2.047 6.468 ( -1.467 -5.814 0.001) 5.997 6.489 ( 0.651 1.792 -4.620) 4.998 6.505 ( -1.342 0.500 -0.550) 1.534 6.584 ( -0.793 1.423 -0.448) 1.690 6.586 ( -1.803 1.355 1.395) 2.652 6.615 ( -1.748 0.759 -1.235) 2.271 6.644 ( -3.058 0.591 0.378) 3.138 6.725 ( -2.533 1.218 3.509) 4.496 6.756 ( -2.539 3.797 2.168) 5.056 6.783 ( 0.354 3.655 1.564) 3.992 6.799 ( -3.923 2.700 0.932) 4.853 6.860 ( -0.519 4.122 -0.316) 4.167 6.870 ( -3.210 2.211 3.044) 4.945 6.910 ( -5.932 -1.191 6.195) 8.659 6.950 ( 0.200 5.522 -0.509) 5.549 6.982 ( -2.716 3.392 -0.460) 4.369 7.027 ( -3.400 0.420 0.002) 3.426 7.074 ( 1.065 2.766 2.193) 3.687 7.105 ( -1.009 0.104 -2.494) 2.693 7.165 ( -1.885 -2.216 0.401) 2.936 7.190 ( -0.979 -0.290 -2.557) 2.753 7.218 ( -2.787 2.883 -0.293) 4.021 7.252 ( 0.501 -1.488 -0.841) 1.781 7.272 ( 2.724 -2.492 1.389) 3.944 7.363 ( -1.880 0.062 -1.269) 2.269 7.366 ( -2.735 -0.915 -1.369) 3.193 7.412 ( -1.113 1.299 -1.056) 2.010 7.508 ( -2.000 -1.138 0.647) 2.391 7.516 ( -3.076 3.163 0.415) 4.431 7.563 ( 0.289 0.857 -1.088) 1.415 7.578 ( -0.271 0.125 -0.675) 0.738 7.646 ( 1.817 -0.832 0.572) 2.079 7.655 ( 2.954 0.655 -0.540) 3.074 7.685 ( 2.243 -1.593 -0.126) 2.754 7.704 ( 2.689 -1.221 -0.879) 3.081 7.770 ( 1.977 -2.538 1.377) 3.500 7.793 ( 2.990 0.870 -0.688) 3.189 7.799 ( 0.393 -2.245 -0.857) 2.435 7.868 ( 2.240 -0.159 1.151) 2.523 7.923 ( 1.789 -1.773 0.914) 2.679 7.953 ( 1.408 -0.377 2.691) 3.061 7.962 ( -0.535 -1.463 -0.796) 1.749 7.985 ( 1.976 -2.855 -0.190) 3.477 8.015 ( 2.893 -1.259 1.068) 3.331 8.084 ( 4.136 -6.647 -1.746) 8.021 8.143 ( 0.843 -1.196 -0.620) 1.589 8.232 ( 3.273 -0.350 -1.043) 3.453 8.465 ( -3.985 1.419 0.863) 4.318 8.497 ( -3.369 1.512 -0.714) 3.761 8.627 ( 3.322 -0.302 0.258) 3.345 8.654 ( 2.803 -0.222 -0.990) 2.981 8.745 ( -0.546 -0.507 0.293) 0.800 8.752 ( -0.945 -1.484 -0.133) 1.765 8.799 ( 0.120 -0.260 0.444) 0.528 8.811 ( 0.202 0.231 -0.208) 0.370 11.232 ( -0.018 -0.256 -0.076) 0.268 11.237 ( -0.232 -0.157 -0.010) 0.280 11.255 ( 0.230 0.533 -0.058) 0.583 11.274 ( 0.508 0.388 0.056) 0.642 11.316 ( -0.815 -0.205 -0.055) 0.842 11.322 ( -0.542 -0.246 -0.015) 0.595 11.366 ( 0.797 -0.770 0.194) 1.125 11.371 ( 0.846 -0.730 -0.215) 1.138 ======================= Grid point 65 (20/22) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 14.591 6.191 1.884) 15.962 1.294 ( 4.779 1.257 -9.245) 10.482 1.494 ( 15.252 3.437 12.976) 20.317 1.556 ( -2.604 -0.701 -1.897) 3.298 1.668 ( -2.955 4.401 -0.889) 5.375 1.792 ( 11.838 -2.026 -7.983) 14.422 1.905 ( 8.951 -1.347 -2.315) 9.343 1.950 ( -3.747 1.170 0.105) 3.927 1.971 ( -5.814 0.609 -0.171) 5.848 2.030 ( -3.527 2.081 2.342) 4.718 2.057 ( -2.487 3.939 -1.391) 4.862 2.097 ( -3.166 -3.351 -4.079) 6.156 2.169 ( -2.055 -4.122 -1.454) 4.830 2.179 ( -5.116 0.830 -2.951) 5.964 2.216 ( 4.989 -4.224 -3.177) 7.268 2.286 ( -4.539 -8.682 1.244) 9.876 2.365 ( -6.627 0.178 3.271) 7.392 2.419 ( -5.118 -4.379 2.988) 7.369 2.481 ( -4.163 -1.299 -0.742) 4.424 2.501 ( -5.903 4.383 2.110) 7.650 2.528 ( -6.934 2.745 -0.322) 7.465 2.550 ( -0.875 -6.894 2.468) 7.374 2.578 ( -4.261 -1.040 1.363) 4.593 2.600 ( -3.872 2.857 0.858) 4.888 2.637 ( -0.969 9.378 2.147) 9.669 2.678 ( 2.470 2.353 4.718) 5.822 2.695 ( -1.659 2.614 1.702) 3.533 2.711 ( 2.002 -4.113 3.735) 5.905 2.788 ( 1.006 0.415 8.110) 8.182 2.928 ( 1.965 5.048 5.312) 7.587 2.973 ( 1.010 -0.291 -5.136) 5.242 2.994 ( 3.641 2.741 -5.914) 7.467 3.022 ( -3.885 -6.430 3.822) 8.429 3.085 ( 3.976 5.482 -4.522) 8.143 3.122 ( 1.900 -1.741 1.891) 3.196 3.199 ( 8.652 12.802 -8.102) 17.447 3.349 ( 4.357 -4.376 2.709) 6.743 3.434 ( 9.066 -6.051 -5.870) 12.381 3.436 ( 9.991 -3.666 -5.158) 11.826 3.571 ( 11.860 -9.462 -8.177) 17.235 3.674 ( 0.773 4.877 1.709) 5.226 3.704 ( 2.130 2.303 0.425) 3.165 3.738 ( -7.669 5.482 3.064) 9.912 3.768 ( 2.486 2.126 3.956) 5.134 3.790 ( 0.747 4.507 -0.626) 4.611 3.846 ( -2.851 3.348 -1.488) 4.642 3.866 ( 3.381 4.020 1.163) 5.380 3.882 ( 0.891 2.352 0.938) 2.684 3.944 ( -0.423 0.072 0.276) 0.510 3.997 ( 8.047 -0.472 -0.950) 8.117 4.050 ( -3.416 3.180 0.263) 4.674 4.054 ( -1.746 -0.918 2.000) 2.809 4.084 ( 2.233 1.841 -0.511) 2.939 4.142 ( -8.618 4.874 -3.012) 10.349 4.192 ( 0.967 -5.311 0.563) 5.427 4.231 ( -4.871 1.610 2.198) 5.581 4.257 ( -3.706 -1.572 4.071) 5.725 4.293 ( -5.423 -2.157 2.072) 6.193 4.314 ( -1.038 -2.264 0.915) 2.653 4.323 ( -0.459 -3.142 -0.151) 3.179 4.356 ( -1.709 -1.944 -0.071) 2.589 4.410 ( -3.920 -1.680 -2.562) 4.975 4.432 ( -0.785 -4.913 -1.099) 5.095 4.448 ( -1.813 -1.004 2.252) 3.060 4.473 ( -3.095 -3.713 1.783) 5.152 4.502 ( -3.943 -3.492 -0.965) 5.354 4.524 ( -2.985 -3.008 -1.830) 4.616 4.595 ( -1.286 -8.060 -3.342) 8.820 4.830 ( 6.345 5.910 1.365) 8.778 4.860 ( 5.785 4.706 -0.962) 7.520 5.058 ( 1.369 4.310 -0.303) 4.532 5.067 ( 1.437 4.201 -0.108) 4.441 5.166 ( 1.943 -2.984 0.106) 3.562 5.178 ( -0.043 -1.509 0.622) 1.633 5.191 ( -1.065 -0.211 -0.492) 1.192 5.209 ( -0.920 -0.229 0.204) 0.970 5.380 ( 0.825 0.441 0.950) 1.334 5.408 ( 0.444 0.800 -0.774) 1.199 5.425 ( -0.959 -0.365 0.521) 1.151 5.448 ( -0.563 -0.937 -0.446) 1.180 5.539 ( -1.863 -1.724 2.030) 3.250 5.552 ( -2.453 -1.937 2.167) 3.804 5.626 ( -2.430 -0.286 1.168) 2.712 5.669 ( 0.401 -2.398 0.306) 2.450 5.696 ( -2.142 0.196 0.299) 2.172 5.773 ( -0.254 -1.933 -0.015) 1.950 5.800 ( -1.429 -3.039 -4.254) 5.420 5.829 ( 1.029 -2.388 -4.052) 4.815 5.869 ( -3.904 -2.075 0.275) 4.430 5.897 ( -1.829 -0.686 -2.687) 3.322 5.926 ( -0.808 -1.137 -4.572) 4.780 5.970 ( -2.405 0.612 -1.148) 2.735 6.015 ( -0.991 -1.981 1.008) 2.434 6.043 ( -2.136 -0.789 -0.434) 2.318 6.060 ( 1.708 -2.647 1.569) 3.519 6.085 ( 0.477 -4.498 -1.219) 4.684 6.118 ( -2.797 1.135 1.141) 3.227 6.141 ( 0.735 1.042 -0.729) 1.469 6.189 ( 0.907 -0.813 0.150) 1.227 6.198 ( -0.649 -0.616 -0.241) 0.927 6.261 ( -4.379 2.385 0.842) 5.057 6.309 ( 2.444 3.786 0.200) 4.511 6.313 ( -0.600 -0.545 0.331) 0.876 6.319 ( 2.849 3.099 0.516) 4.241 6.334 ( -1.324 0.349 -2.578) 2.919 6.365 ( 1.041 -2.545 0.717) 2.842 6.386 ( -0.337 -1.591 1.516) 2.223 6.405 ( 1.647 2.137 1.054) 2.897 6.413 ( 1.884 1.872 -0.291) 2.671 6.426 ( 1.452 3.166 3.304) 4.801 6.484 ( 2.528 -0.063 1.012) 2.724 6.494 ( 1.570 2.318 -0.044) 2.800 6.509 ( 1.671 1.602 1.033) 2.535 6.562 ( 2.207 1.250 -5.178) 5.766 6.615 ( 2.190 -0.023 2.320) 3.190 6.637 ( 2.191 2.136 0.960) 3.207 6.652 ( 1.358 0.872 -1.073) 1.938 6.660 ( 2.270 2.358 -1.128) 3.462 6.731 ( 0.010 0.765 2.868) 2.968 6.785 ( -0.471 1.852 -0.446) 1.963 6.830 ( 3.412 0.687 0.032) 3.481 6.858 ( 3.069 3.524 1.680) 4.966 6.870 ( -1.045 6.140 5.134) 8.071 6.907 ( 2.000 -0.344 3.180) 3.773 6.931 ( 2.493 1.112 7.195) 7.695 6.985 ( -2.356 -0.318 7.063) 7.453 7.017 ( 1.852 0.431 -4.061) 4.484 7.081 ( -2.868 -2.809 1.376) 4.244 7.094 ( -1.726 -0.790 -0.632) 2.000 7.117 ( -0.243 1.040 -2.747) 2.947 7.149 ( 5.086 -2.822 -6.686) 8.862 7.185 ( -1.207 -0.223 -4.509) 4.673 7.229 ( -0.811 -2.753 -0.559) 2.924 7.238 ( -0.604 -2.418 0.243) 2.504 7.289 ( 3.649 -1.052 -2.569) 4.585 7.334 ( -1.157 1.789 -5.159) 5.581 7.404 ( 3.785 2.271 2.401) 5.025 7.438 ( 1.451 2.763 1.203) 3.345 7.476 ( -2.455 3.807 2.317) 5.088 7.520 ( -1.577 1.781 -2.602) 3.526 7.561 ( -0.284 2.119 -1.775) 2.779 7.571 ( -0.107 -2.252 -0.805) 2.394 7.616 ( 1.220 1.604 0.202) 2.026 7.659 ( -0.935 -1.805 0.469) 2.087 7.694 ( 0.952 1.241 1.860) 2.430 7.716 ( 0.505 -0.697 -1.058) 1.364 7.738 ( -0.247 -1.992 2.600) 3.284 7.789 ( 1.282 -1.060 -0.576) 1.761 7.806 ( -0.964 -1.366 0.593) 1.774 7.858 ( -0.549 -1.185 1.218) 1.786 7.877 ( -2.433 -0.227 0.009) 2.443 7.918 ( -3.407 -0.837 -1.223) 3.715 7.923 ( -2.060 -1.976 -1.318) 3.144 7.954 ( -2.474 -3.134 1.393) 4.229 7.956 ( -2.826 -1.914 1.522) 3.737 7.988 ( -1.981 -3.213 0.248) 3.783 8.124 ( -0.981 -1.204 -2.188) 2.683 8.202 ( -1.930 -0.819 -0.124) 2.100 8.505 ( 2.755 2.573 0.692) 3.833 8.540 ( 2.885 2.126 -0.097) 3.585 8.610 ( -1.688 -1.453 -0.210) 2.237 8.634 ( -1.789 -0.591 -0.509) 1.951 8.727 ( -0.676 -0.004 -0.076) 0.680 8.735 ( -0.588 -1.080 0.071) 1.232 8.795 ( -0.160 -0.343 0.172) 0.416 8.811 ( -0.257 -0.223 0.049) 0.344 11.231 ( 0.047 -0.004 -0.124) 0.133 11.239 ( 0.230 0.046 0.093) 0.252 11.262 ( 0.184 0.196 -0.141) 0.303 11.278 ( 0.109 0.297 0.101) 0.332 11.314 ( 0.064 0.198 0.198) 0.287 11.319 ( 0.134 0.118 -0.198) 0.267 11.348 ( -1.071 -1.077 0.163) 1.527 11.354 ( -1.075 -1.110 -0.155) 1.553 ======================= Grid point 66 (21/22) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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| 1.250 ( -3.846 6.705 -0.077) 7.730 1.344 ( -1.651 3.730 -4.711) 6.232 1.500 ( 3.531 2.610 -3.213) 5.441 1.640 ( -4.563 9.721 4.342) 11.583 1.730 ( -2.960 8.734 2.398) 9.529 1.813 ( -4.555 3.405 1.310) 5.836 1.926 ( 5.150 1.262 2.988) 6.087 1.947 ( -2.619 7.107 -5.442) 9.327 1.981 ( -2.378 -2.546 -2.880) 4.520 2.004 ( 5.579 -5.477 -2.302) 8.150 2.065 ( 8.603 -0.053 -0.317) 8.609 2.105 ( 2.066 0.337 -1.347) 2.490 2.160 ( -4.877 3.731 -2.535) 6.643 2.203 ( -4.937 -7.117 0.761) 8.695 2.206 ( -2.248 -2.126 0.405) 3.120 2.243 ( -0.084 0.626 -2.458) 2.538 2.257 ( -3.276 0.213 -1.925) 3.806 2.315 ( 3.802 -4.696 -4.927) 7.797 2.355 ( 7.348 -2.582 3.142) 8.398 2.432 ( 1.686 -6.147 4.147) 7.605 2.500 ( -1.489 -3.676 -0.184) 3.971 2.527 ( 0.263 -9.040 0.835) 9.082 2.546 ( 1.091 -0.966 0.199) 1.471 2.579 ( -2.075 -7.944 -2.211) 8.503 2.633 ( 6.535 -5.075 2.475) 8.637 2.685 ( -3.069 -14.764 -3.398) 15.457 2.713 ( 5.174 -11.212 1.464) 12.435 2.810 ( -0.284 -8.574 1.886) 8.784 2.866 ( -3.642 -5.510 1.930) 6.881 2.883 ( -1.665 2.696 8.171) 8.764 2.984 ( 8.487 12.106 11.871) 18.960 3.021 ( 4.910 5.620 10.724) 13.065 3.038 ( -0.758 4.884 10.007) 11.161 3.144 ( 1.294 3.819 -7.180) 8.235 3.171 ( -12.892 11.577 2.473) 17.503 3.342 ( 6.135 11.329 -10.220) 16.445 3.347 ( -0.475 4.027 -3.404) 5.294 3.413 ( -2.674 12.169 -6.707) 14.150 3.431 ( -6.682 8.734 -10.162) 14.973 3.553 ( -15.651 9.144 -9.228) 20.340 3.699 ( 6.307 -1.621 3.973) 7.629 3.730 ( -0.347 0.563 0.456) 0.803 3.749 ( 4.749 1.873 1.133) 5.229 3.802 ( -0.715 -0.272 -1.101) 1.341 3.817 ( 1.048 0.911 -1.260) 1.875 3.856 ( 0.200 -0.589 -0.341) 0.709 3.879 ( 3.268 1.817 0.385) 3.759 3.923 ( 1.411 6.950 1.629) 7.277 3.977 ( -3.249 4.269 1.717) 5.633 3.997 ( -1.242 2.320 -1.522) 3.040 4.023 ( 3.051 1.046 0.514) 3.266 4.063 ( 3.046 -2.686 0.129) 4.063 4.097 ( -5.676 -2.947 1.059) 6.482 4.141 ( -2.184 -0.410 0.957) 2.420 4.164 ( 1.578 -1.938 1.183) 2.765 4.170 ( 4.977 1.009 0.531) 5.106 4.239 ( 8.102 -2.384 0.970) 8.501 4.255 ( -4.708 -6.881 -0.937) 8.390 4.297 ( 0.597 -4.192 1.628) 4.537 4.318 ( -1.616 -5.654 -0.450) 5.898 4.345 ( -0.897 -2.968 0.623) 3.162 4.357 ( 1.725 -2.002 3.976) 4.775 4.391 ( -1.495 -5.443 -1.161) 5.763 4.440 ( -0.140 -4.082 2.523) 4.801 4.454 ( 0.772 -2.144 -2.060) 3.072 4.465 ( 0.742 -4.421 -1.725) 4.803 4.501 ( -0.404 0.594 -0.370) 0.808 4.554 ( -3.126 -9.186 -2.934) 10.137 4.896 ( 0.006 6.325 0.206) 6.328 4.913 ( -0.731 6.127 0.507) 6.191 5.078 ( 0.964 6.256 -0.036) 6.330 5.085 ( 1.964 5.166 -0.307) 5.536 5.149 ( -2.022 -1.231 0.063) 2.368 5.179 ( -0.825 -2.095 0.821) 2.396 5.195 ( -0.024 -1.471 -0.351) 1.513 5.202 ( 0.374 -1.485 -0.032) 1.531 5.396 ( -1.101 0.085 1.456) 1.827 5.401 ( 1.486 -0.489 1.010) 1.862 5.425 ( -0.415 0.045 -1.014) 1.097 5.436 ( 0.139 -0.676 -1.624) 1.765 5.524 ( -0.000 -1.484 2.430) 2.847 5.530 ( 0.228 -2.961 3.694) 4.740 5.617 ( 1.562 1.103 0.572) 1.996 5.656 ( -2.280 -2.099 -0.214) 3.106 5.689 ( 1.629 1.506 -0.770) 2.348 5.745 ( -1.461 0.389 3.499) 3.812 5.775 ( -0.087 -1.935 -8.044) 8.274 5.832 ( -1.438 -3.559 -2.278) 4.463 5.840 ( 0.025 -1.459 -2.197) 2.637 5.885 ( 1.578 -2.914 -2.794) 4.335 5.917 ( -0.075 -0.456 -5.595) 5.614 5.971 ( 1.307 -1.215 0.550) 1.867 5.991 ( 0.236 0.431 1.481) 1.561 6.029 ( 0.764 0.173 -1.717) 1.887 6.041 ( -2.430 -1.808 1.718) 3.482 6.062 ( -2.097 -1.596 -0.428) 2.670 6.138 ( 2.612 -3.739 1.028) 4.675 6.153 ( -1.182 -1.294 -0.229) 1.768 6.190 ( -2.376 0.809 -0.544) 2.568 6.205 ( 1.433 2.579 0.525) 2.997 6.234 ( 3.107 -3.184 -1.110) 4.585 6.282 ( 0.294 -1.213 -1.524) 1.970 6.331 ( 0.441 1.824 0.857) 2.063 6.346 ( -0.174 2.004 -0.092) 2.013 6.363 ( -1.346 -2.085 1.197) 2.755 6.370 ( 0.501 1.271 0.824) 1.595 6.379 ( -1.827 1.919 0.686) 2.737 6.388 ( 1.249 2.137 0.757) 2.589 6.453 ( 0.051 0.873 -0.081) 0.879 6.468 ( 0.889 4.678 2.734) 5.490 6.496 ( -0.163 2.025 2.690) 3.371 6.505 ( -1.035 2.844 1.630) 3.437 6.517 ( 0.335 1.081 0.981) 1.498 6.586 ( 0.334 1.061 -1.774) 2.094 6.618 ( -3.153 2.899 -3.066) 5.267 6.645 ( 1.353 1.364 2.476) 3.134 6.668 ( 0.125 0.512 1.010) 1.140 6.694 ( 0.406 3.679 -1.816) 4.123 6.732 ( -0.223 -2.542 4.295) 4.996 6.797 ( 0.852 2.267 0.622) 2.501 6.842 ( -0.971 3.156 2.688) 4.258 6.883 ( 0.943 1.061 0.051) 1.421 6.901 ( 0.747 2.169 0.977) 2.494 6.935 ( -0.627 -2.160 5.297) 5.755 6.948 ( 1.573 2.029 2.892) 3.867 6.985 ( -0.498 -1.135 5.310) 5.453 7.019 ( 0.633 -2.853 5.978) 6.654 7.032 ( -1.303 -2.385 2.323) 3.576 7.062 ( -0.025 -1.634 -5.412) 5.653 7.098 ( 0.244 1.123 -4.047) 4.207 7.164 ( 0.220 0.262 -4.439) 4.452 7.201 ( -2.291 -2.031 -3.121) 4.372 7.216 ( -0.682 -1.841 -2.616) 3.271 7.243 ( -0.906 0.509 -5.749) 5.842 7.255 ( 0.555 -2.170 -5.279) 5.734 7.355 ( -0.857 0.246 -3.053) 3.180 7.431 ( -0.526 1.089 2.422) 2.707 7.463 ( 0.230 2.235 1.757) 2.852 7.497 ( 4.266 1.568 -0.215) 4.551 7.510 ( 0.345 1.242 -2.470) 2.786 7.560 ( -1.131 -0.644 0.720) 1.488 7.586 ( 0.655 -1.521 -0.978) 1.923 7.634 ( -0.086 2.699 1.197) 2.954 7.645 ( -0.453 0.264 1.409) 1.503 7.688 ( 0.483 2.181 1.898) 2.931 7.725 ( -0.801 -1.710 0.924) 2.102 7.728 ( -0.289 3.443 -0.536) 3.497 7.779 ( -0.382 0.723 1.706) 1.892 7.812 ( -2.150 1.073 -1.126) 2.654 7.830 ( 1.311 -0.323 1.125) 1.757 7.867 ( 0.970 -1.146 -0.434) 1.563 7.888 ( 1.293 -2.376 -0.036) 2.705 7.909 ( 0.131 -3.082 1.819) 3.581 7.923 ( -1.319 -4.239 0.097) 4.441 7.940 ( 1.271 -1.486 -0.645) 2.059 7.962 ( -0.982 -3.016 -0.088) 3.173 8.111 ( -0.056 -1.673 -2.271) 2.822 8.187 ( 0.363 -0.724 0.318) 0.870 8.556 ( 0.701 0.874 0.813) 1.384 8.559 ( -1.248 0.762 0.739) 1.638 8.593 ( -1.136 1.366 -0.994) 2.036 8.603 ( 1.829 0.737 -0.554) 2.048 8.726 ( 0.196 -1.637 0.014) 1.648 8.727 ( -0.146 -1.777 -0.143) 1.788 8.793 ( -0.078 -0.292 -0.108) 0.320 8.807 ( 0.024 -0.151 0.291) 0.329 11.231 ( -0.017 -0.034 -0.131) 0.137 11.241 ( -0.065 -0.100 0.138) 0.182 11.263 ( 0.018 0.853 -0.258) 0.892 11.279 ( 0.053 0.951 0.220) 0.978 11.320 ( 0.304 -0.313 0.120) 0.453 11.322 ( -0.287 -0.318 -0.009) 0.429 11.335 ( 0.112 -1.279 -0.091) 1.287 11.338 ( -0.104 -1.366 -0.018) 1.370 ======================= Grid point 76 (22/22) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.000 0.000 -3.593) 3.593 1.410 ( 0.000 0.000 -1.479) 1.479 1.552 ( 0.000 0.000 -4.899) 4.899 1.795 ( 0.000 -0.000 1.798) 1.798 1.795 ( 0.000 0.000 1.798) 1.798 1.893 ( 0.000 0.000 2.763) 2.763 1.920 ( 0.000 -0.000 -1.465) 1.465 1.920 ( 0.000 0.000 -1.465) 1.465 1.959 ( 0.000 0.000 6.025) 6.025 2.062 ( 0.000 0.000 0.393) 0.393 2.062 ( 0.000 0.000 0.393) 0.393 2.134 ( -0.000 -0.000 7.989) 7.989 2.166 ( 0.000 0.000 -8.376) 8.376 2.180 ( -0.000 -0.000 -5.746) 5.746 2.180 ( 0.000 -0.000 -5.746) 5.746 2.253 ( -0.000 0.000 1.848) 1.848 2.253 ( 0.000 0.000 1.848) 1.848 2.274 ( 0.000 -0.000 2.089) 2.089 2.327 ( 0.000 0.000 -2.748) 2.748 2.327 ( 0.000 0.000 -2.748) 2.748 2.366 ( -0.000 -0.000 -7.596) 7.596 2.401 ( -0.000 0.000 2.732) 2.732 2.498 ( 0.000 0.000 -1.436) 1.436 2.560 ( 0.000 -0.000 0.194) 0.194 2.560 ( 0.000 0.000 0.194) 0.194 2.581 ( 0.000 0.000 -1.383) 1.383 2.581 ( 0.000 0.000 -1.383) 1.383 2.632 ( 0.000 0.000 -1.201) 1.201 2.853 ( 0.000 0.000 8.509) 8.509 2.896 ( 0.000 0.000 5.859) 5.859 3.044 ( 0.000 0.000 17.915) 17.915 3.044 ( 0.000 0.000 17.915) 17.915 3.164 ( 0.000 0.000 -9.691) 9.691 3.332 ( 0.000 0.000 2.148) 2.148 3.352 ( 0.000 0.000 0.842) 0.842 3.419 ( 0.000 -0.000 -11.160) 11.160 3.419 ( 0.000 0.000 -11.160) 11.160 3.428 ( -0.000 0.000 -3.122) 3.122 3.588 ( 0.000 -0.000 5.702) 5.702 3.588 ( 0.000 0.000 5.702) 5.702 3.724 ( 0.000 0.000 2.809) 2.809 3.741 ( 0.000 0.000 2.131) 2.131 3.804 ( 0.000 0.000 -10.658) 10.658 3.804 ( 0.000 0.000 -10.658) 10.658 3.815 ( -0.000 0.000 -1.005) 1.005 3.847 ( -0.000 0.000 -0.609) 0.609 3.883 ( -0.000 -0.000 -4.063) 4.063 3.943 ( -0.000 0.000 -0.219) 0.219 3.980 ( 0.000 0.000 1.344) 1.344 3.980 ( 0.000 0.000 1.344) 1.344 4.036 ( 0.000 0.000 1.390) 1.390 4.052 ( 0.000 0.000 0.238) 0.238 4.139 ( 0.000 -0.000 -0.454) 0.454 4.139 ( 0.000 0.000 -0.454) 0.454 4.143 ( -0.000 0.000 -0.030) 0.030 4.151 ( -0.000 -0.000 3.551) 3.551 4.184 ( -0.000 0.000 -1.230) 1.230 4.201 ( 0.000 0.000 -1.748) 1.748 4.238 ( -0.000 -0.000 -1.041) 1.041 4.265 ( 0.000 -0.000 -2.984) 2.984 4.318 ( -0.000 0.000 6.204) 6.204 4.318 ( 0.000 0.000 6.204) 6.204 4.344 ( 0.000 0.000 2.086) 2.086 4.399 ( 0.000 0.000 3.690) 3.690 4.424 ( 0.000 0.000 -2.883) 2.883 4.424 ( 0.000 0.000 -2.883) 2.883 4.465 ( 0.000 0.000 -2.692) 2.692 4.522 ( 0.000 0.000 -0.206) 0.206 4.967 ( 0.000 0.000 0.255) 0.255 4.975 ( 0.000 0.000 0.400) 0.400 5.127 ( 0.000 0.000 0.928) 0.928 5.127 ( 0.000 0.000 0.928) 0.928 5.162 ( -0.000 0.000 -0.080) 0.080 5.165 ( 0.000 -0.000 -0.097) 0.097 5.170 ( 0.000 0.000 -0.509) 0.509 5.170 ( 0.000 0.000 -0.509) 0.509 5.395 ( 0.000 0.000 1.227) 1.227 5.395 ( 0.000 0.000 1.227) 1.227 5.426 ( 0.000 0.000 -1.675) 1.675 5.426 ( 0.000 0.000 -1.675) 1.675 5.496 ( 0.000 0.000 4.974) 4.974 5.514 ( 0.000 0.000 3.260) 3.260 5.634 ( 0.000 0.000 0.310) 0.310 5.639 ( 0.000 0.000 1.408) 1.408 5.720 ( 0.000 0.000 -4.939) 4.939 5.751 ( -0.000 -0.000 2.447) 2.447 5.751 ( 0.000 0.000 2.447) 2.447 5.759 ( 0.000 0.000 -10.644) 10.644 5.844 ( 0.000 0.000 -3.038) 3.038 5.844 ( -0.000 0.000 -3.038) 3.038 5.917 ( 0.000 0.000 -6.940) 6.940 5.949 ( 0.000 0.000 3.375) 3.375 6.029 ( 0.000 0.000 0.387) 0.387 6.029 ( 0.000 0.000 0.387) 0.387 6.059 ( 0.000 -0.000 -1.597) 1.597 6.059 ( 0.000 0.000 -1.597) 1.597 6.069 ( 0.000 0.000 2.376) 2.376 6.134 ( 0.000 0.000 -0.483) 0.483 6.184 ( 0.000 0.000 -3.675) 3.675 6.187 ( 0.000 0.000 0.159) 0.159 6.243 ( 0.000 -0.000 0.875) 0.875 6.243 ( 0.000 0.000 0.875) 0.875 6.341 ( 0.000 0.000 -0.243) 0.243 6.366 ( 0.000 0.000 1.268) 1.268 6.366 ( 0.000 0.000 1.268) 1.268 6.388 ( 0.000 0.000 -0.394) 0.394 6.388 ( 0.000 0.000 -0.394) 0.394 6.450 ( 0.000 0.000 0.786) 0.786 6.450 ( 0.000 0.000 0.786) 0.786 6.490 ( 0.000 0.000 6.285) 6.285 6.509 ( 0.000 0.000 3.426) 3.426 6.544 ( 0.000 0.000 2.076) 2.076 6.544 ( 0.000 0.000 2.076) 2.076 6.603 ( 0.000 0.000 2.297) 2.297 6.650 ( 0.000 -0.000 -3.836) 3.836 6.650 ( 0.000 -0.000 -3.836) 3.836 6.672 ( -0.000 0.000 2.703) 2.703 6.684 ( 0.000 0.000 6.676) 6.676 6.743 ( 0.000 0.000 -0.296) 0.296 6.835 ( -0.000 0.000 -1.920) 1.920 6.883 ( 0.000 0.000 1.265) 1.265 6.883 ( 0.000 0.000 1.265) 1.265 6.927 ( 0.000 0.000 4.212) 4.212 6.927 ( 0.000 0.000 4.212) 4.212 6.930 ( -0.000 -0.000 1.017) 1.017 6.972 ( 0.000 -0.000 2.795) 2.795 6.992 ( 0.000 0.000 2.621) 2.621 6.992 ( 0.000 0.000 2.621) 2.621 7.042 ( -0.000 -0.000 -2.189) 2.189 7.103 ( 0.000 0.000 -5.554) 5.554 7.159 ( 0.000 0.000 -2.663) 2.663 7.197 ( 0.000 0.000 1.093) 1.093 7.215 ( 0.000 0.000 -8.115) 8.115 7.215 ( 0.000 0.000 -8.115) 8.115 7.240 ( 0.000 0.000 -5.600) 5.600 7.360 ( 0.000 0.000 -2.197) 2.197 7.436 ( 0.000 0.000 1.472) 1.472 7.489 ( 0.000 0.000 1.863) 1.863 7.515 ( 0.000 0.000 -3.331) 3.331 7.540 ( 0.000 0.000 0.823) 0.823 7.540 ( 0.000 0.000 0.823) 0.823 7.582 ( 0.000 0.000 -0.032) 0.032 7.658 ( 0.000 0.000 2.995) 2.995 7.663 ( 0.000 0.000 1.300) 1.300 7.700 ( 0.000 0.000 0.922) 0.922 7.711 ( 0.000 0.000 0.233) 0.233 7.777 ( 0.000 0.000 0.423) 0.423 7.810 ( -0.000 0.000 3.743) 3.743 7.814 ( 0.000 0.000 1.058) 1.058 7.814 ( 0.000 0.000 1.058) 1.058 7.862 ( 0.000 -0.000 0.289) 0.289 7.862 ( 0.000 0.000 0.289) 0.289 7.863 ( -0.000 0.000 -1.225) 1.225 7.871 ( 0.000 -0.000 -1.260) 1.260 7.931 ( 0.000 0.000 -0.578) 0.578 7.931 ( 0.000 0.000 -0.578) 0.578 8.091 ( 0.000 0.000 -2.595) 2.595 8.178 ( 0.000 0.000 0.469) 0.469 8.567 ( 0.000 0.000 0.727) 0.727 8.567 ( 0.000 0.000 0.727) 0.727 8.611 ( 0.000 0.000 -0.736) 0.736 8.611 ( 0.000 0.000 -0.736) 0.736 8.705 ( 0.000 0.000 -0.037) 0.037 8.708 ( 0.000 0.000 0.056) 0.056 8.790 ( 0.000 0.000 -0.161) 0.161 8.805 ( 0.000 0.000 0.283) 0.283 11.231 ( 0.000 0.000 -0.131) 0.131 11.240 ( 0.000 0.000 0.138) 0.138 11.274 ( 0.000 0.000 -0.302) 0.302 11.294 ( 0.000 0.000 0.280) 0.280 11.315 ( 0.000 0.000 0.258) 0.258 11.315 ( 0.000 0.000 0.258) 0.258 11.322 ( 0.000 0.000 -0.258) 0.258 11.322 ( 0.000 0.000 -0.258) 0.258 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18792 10.0 1393.533 1393.533 1249.712 0.000 0.000 0.000 3/18792 20.0 201.640 201.640 217.184 0.000 0.000 0.000 3/18792 30.0 73.397 73.397 77.594 0.000 0.000 0.000 3/18792 40.0 37.798 37.798 38.438 0.000 0.000 0.000 3/18792 50.0 23.422 23.422 23.041 0.000 0.000 0.000 3/18792 60.0 16.289 16.289 15.614 0.000 0.000 0.000 3/18792 70.0 12.249 12.249 11.507 0.000 0.000 0.000 3/18792 80.0 9.732 9.732 9.000 0.000 0.000 0.000 3/18792 90.0 8.047 8.047 7.350 0.000 0.000 0.000 3/18792 100.0 6.853 6.853 6.198 0.000 0.000 0.000 3/18792 110.0 5.969 5.969 5.356 0.000 0.000 0.000 3/18792 120.0 5.290 5.290 4.716 0.000 0.000 0.000 3/18792 130.0 4.753 4.753 4.214 0.000 0.000 0.000 3/18792 140.0 4.317 4.317 3.812 0.000 0.000 0.000 3/18792 150.0 3.958 3.958 3.481 0.000 0.000 0.000 3/18792 160.0 3.656 3.656 3.205 0.000 0.000 0.000 3/18792 170.0 3.398 3.398 2.972 0.000 0.000 0.000 3/18792 180.0 3.175 3.175 2.771 0.000 0.000 0.000 3/18792 190.0 2.981 2.981 2.596 0.000 0.000 0.000 3/18792 200.0 2.811 2.811 2.443 0.000 0.000 0.000 3/18792 210.0 2.659 2.659 2.308 0.000 0.000 0.000 3/18792 220.0 2.523 2.523 2.188 0.000 0.000 0.000 3/18792 230.0 2.401 2.401 2.079 0.000 0.000 0.000 3/18792 240.0 2.291 2.291 1.982 0.000 0.000 0.000 3/18792 250.0 2.191 2.191 1.893 0.000 0.000 0.000 3/18792 260.0 2.099 2.099 1.813 0.000 0.000 0.000 3/18792 270.0 2.015 2.015 1.739 0.000 0.000 0.000 3/18792 280.0 1.938 1.938 1.671 0.000 0.000 0.000 3/18792 290.0 1.866 1.866 1.608 0.000 0.000 0.000 3/18792 300.0 1.800 1.800 1.550 0.000 0.000 0.000 3/18792 310.0 1.738 1.738 1.497 0.000 0.000 0.000 3/18792 320.0 1.681 1.681 1.446 0.000 0.000 0.000 3/18792 330.0 1.627 1.627 1.400 0.000 0.000 0.000 3/18792 340.0 1.577 1.577 1.356 0.000 0.000 0.000 3/18792 350.0 1.529 1.529 1.315 0.000 0.000 0.000 3/18792 360.0 1.485 1.485 1.276 0.000 0.000 0.000 3/18792 370.0 1.443 1.443 1.240 0.000 0.000 0.000 3/18792 380.0 1.404 1.404 1.205 0.000 0.000 0.000 3/18792 390.0 1.366 1.366 1.173 0.000 0.000 0.000 3/18792 400.0 1.331 1.331 1.142 0.000 0.000 0.000 3/18792 410.0 1.297 1.297 1.113 0.000 0.000 0.000 3/18792 420.0 1.265 1.265 1.086 0.000 0.000 0.000 3/18792 430.0 1.235 1.235 1.059 0.000 0.000 0.000 3/18792 440.0 1.206 1.206 1.034 0.000 0.000 0.000 3/18792 450.0 1.178 1.178 1.011 0.000 0.000 0.000 3/18792 460.0 1.152 1.152 0.988 0.000 0.000 0.000 3/18792 470.0 1.127 1.127 0.966 0.000 0.000 0.000 3/18792 480.0 1.103 1.103 0.945 0.000 0.000 0.000 3/18792 490.0 1.080 1.080 0.926 0.000 0.000 0.000 3/18792 500.0 1.058 1.058 0.906 0.000 0.000 0.000 3/18792 510.0 1.037 1.037 0.888 0.000 0.000 0.000 3/18792 520.0 1.016 1.016 0.871 0.000 0.000 0.000 3/18792 530.0 0.997 0.997 0.854 0.000 0.000 0.000 3/18792 540.0 0.978 0.978 0.838 0.000 0.000 0.000 3/18792 550.0 0.960 0.960 0.822 0.000 0.000 0.000 3/18792 560.0 0.942 0.942 0.807 0.000 0.000 0.000 3/18792 570.0 0.925 0.925 0.792 0.000 0.000 0.000 3/18792 580.0 0.909 0.909 0.779 0.000 0.000 0.000 3/18792 590.0 0.893 0.893 0.765 0.000 0.000 0.000 3/18792 600.0 0.878 0.878 0.752 0.000 0.000 0.000 3/18792 610.0 0.864 0.864 0.739 0.000 0.000 0.000 3/18792 620.0 0.850 0.850 0.727 0.000 0.000 0.000 3/18792 630.0 0.836 0.836 0.716 0.000 0.000 0.000 3/18792 640.0 0.823 0.823 0.704 0.000 0.000 0.000 3/18792 650.0 0.810 0.810 0.693 0.000 0.000 0.000 3/18792 660.0 0.797 0.797 0.682 0.000 0.000 0.000 3/18792 670.0 0.785 0.785 0.672 0.000 0.000 0.000 3/18792 680.0 0.774 0.774 0.662 0.000 0.000 0.000 3/18792 690.0 0.762 0.762 0.652 0.000 0.000 0.000 3/18792 700.0 0.751 0.751 0.643 0.000 0.000 0.000 3/18792 710.0 0.741 0.741 0.634 0.000 0.000 0.000 3/18792 720.0 0.730 0.730 0.625 0.000 0.000 0.000 3/18792 730.0 0.720 0.720 0.616 0.000 0.000 0.000 3/18792 740.0 0.710 0.710 0.608 0.000 0.000 0.000 3/18792 750.0 0.701 0.701 0.599 0.000 0.000 0.000 3/18792 760.0 0.691 0.691 0.591 0.000 0.000 0.000 3/18792 770.0 0.682 0.682 0.584 0.000 0.000 0.000 3/18792 780.0 0.673 0.673 0.576 0.000 0.000 0.000 3/18792 790.0 0.665 0.665 0.569 0.000 0.000 0.000 3/18792 800.0 0.656 0.656 0.562 0.000 0.000 0.000 3/18792 810.0 0.648 0.648 0.555 0.000 0.000 0.000 3/18792 820.0 0.640 0.640 0.548 0.000 0.000 0.000 3/18792 830.0 0.633 0.633 0.541 0.000 0.000 0.000 3/18792 840.0 0.625 0.625 0.535 0.000 0.000 0.000 3/18792 850.0 0.618 0.618 0.528 0.000 0.000 0.000 3/18792 860.0 0.610 0.610 0.522 0.000 0.000 0.000 3/18792 870.0 0.603 0.603 0.516 0.000 0.000 0.000 3/18792 880.0 0.596 0.596 0.510 0.000 0.000 0.000 3/18792 890.0 0.590 0.590 0.504 0.000 0.000 0.000 3/18792 900.0 0.583 0.583 0.499 0.000 0.000 0.000 3/18792 910.0 0.577 0.577 0.493 0.000 0.000 0.000 3/18792 920.0 0.570 0.570 0.488 0.000 0.000 0.000 3/18792 930.0 0.564 0.564 0.482 0.000 0.000 0.000 3/18792 940.0 0.558 0.558 0.477 0.000 0.000 0.000 3/18792 950.0 0.552 0.552 0.472 0.000 0.000 0.000 3/18792 960.0 0.546 0.546 0.467 0.000 0.000 0.000 3/18792 970.0 0.541 0.541 0.462 0.000 0.000 0.000 3/18792 980.0 0.535 0.535 0.458 0.000 0.000 0.000 3/18792 990.0 0.530 0.530 0.453 0.000 0.000 0.000 3/18792 1000.0 0.524 0.524 0.448 0.000 0.000 0.000 3/18792 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:08:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|