----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:24:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.437162090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.437162090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.326202650000001 Atomic positions (fractional): *1 K 0.93178973808016 0.73554864214577 0.35979182877666 39.098 2 K 0.26445135785423 0.06821026191984 0.14020817122334 39.098 3 K 0.23554864214578 0.56821026191984 0.60979182877666 39.098 4 K 0.56821026191984 0.23554864214578 0.39020817122334 39.098 5 K 0.43178973808016 0.76445135785423 0.89020817122334 39.098 6 K 0.76445135785423 0.43178973808016 0.10979182877666 39.098 7 K 0.73554864214577 0.93178973808016 0.64020817122334 39.098 8 K 0.06821026191984 0.26445135785423 0.85979182877666 39.098 *9 Mg 0.92754732667097 0.77827321002305 0.88255623789234 24.305 10 Mg 0.22172678997695 0.07245267332903 0.61744376210766 24.305 11 Mg 0.27827321002305 0.57245267332903 0.13255623789234 24.305 12 Mg 0.57245267332903 0.27827321002305 0.86744376210766 24.305 13 Mg 0.42754732667097 0.72172678997695 0.36744376210766 24.305 14 Mg 0.72172678997695 0.42754732667097 0.63255623789234 24.305 15 Mg 0.77827321002305 0.92754732667097 0.11744376210766 24.305 16 Mg 0.07245267332903 0.22172678997695 0.38255623789234 24.305 *17 O 0.96995180980796 0.26293220208916 0.56485656651769 15.999 *18 O 0.38284778657643 0.38284778657643 0.00000000000000 15.999 19 O 0.23706779791084 0.46995180980796 0.31485656651769 15.999 20 O 0.26293220208916 0.96995180980796 0.43514343348231 15.999 21 O 0.11715221342357 0.88284778657643 0.75000000000000 15.999 22 O 0.53004819019204 0.76293220208916 0.18514343348231 15.999 23 O 0.46995180980796 0.23706779791084 0.68514343348231 15.999 24 O 0.88284778657643 0.11715221342357 0.25000000000000 15.999 25 O 0.73706779791084 0.03004819019204 0.93514343348231 15.999 26 O 0.76293220208916 0.53004819019204 0.81485656651769 15.999 27 O 0.61715221342357 0.61715221342357 0.50000000000000 15.999 28 O 0.03004819019204 0.73706779791084 0.06485656651769 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.437162090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.437162090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.326202650000001 Atomic positions (fractional): *1 K 0.93178973808016 0.73554864214577 0.35979182877666 39.098 > 1 2 K 0.26445135785423 0.06821026191984 0.14020817122334 39.098 > 2 3 K 0.23554864214578 0.56821026191984 0.60979182877666 39.098 > 3 4 K 0.56821026191984 0.23554864214578 0.39020817122334 39.098 > 4 5 K 0.43178973808016 0.76445135785423 0.89020817122334 39.098 > 5 6 K 0.76445135785423 0.43178973808016 0.10979182877666 39.098 > 6 7 K 0.73554864214577 0.93178973808016 0.64020817122334 39.098 > 7 8 K 0.06821026191984 0.26445135785423 0.85979182877666 39.098 > 8 *9 Mg 0.92754732667097 0.77827321002305 0.88255623789234 24.305 > 9 10 Mg 0.22172678997695 0.07245267332903 0.61744376210766 24.305 > 10 11 Mg 0.27827321002305 0.57245267332903 0.13255623789234 24.305 > 11 12 Mg 0.57245267332903 0.27827321002305 0.86744376210766 24.305 > 12 13 Mg 0.42754732667097 0.72172678997695 0.36744376210766 24.305 > 13 14 Mg 0.72172678997695 0.42754732667097 0.63255623789234 24.305 > 14 15 Mg 0.77827321002305 0.92754732667097 0.11744376210766 24.305 > 15 16 Mg 0.07245267332903 0.22172678997695 0.38255623789234 24.305 > 16 *17 O 0.96995180980796 0.26293220208916 0.56485656651769 15.999 > 17 *18 O 0.38284778657643 0.38284778657643 0.00000000000000 15.999 > 18 19 O 0.23706779791084 0.46995180980796 0.31485656651769 15.999 > 19 20 O 0.26293220208916 0.96995180980796 0.43514343348231 15.999 > 20 21 O 0.11715221342357 0.88284778657643 0.75000000000000 15.999 > 21 22 O 0.53004819019204 0.76293220208916 0.18514343348231 15.999 > 22 23 O 0.46995180980796 0.23706779791084 0.68514343348231 15.999 > 23 24 O 0.88284778657643 0.11715221342357 0.25000000000000 15.999 > 24 25 O 0.73706779791084 0.03004819019204 0.93514343348231 15.999 > 25 26 O 0.76293220208916 0.53004819019204 0.81485656651769 15.999 > 26 27 O 0.61715221342357 0.61715221342357 0.50000000000000 15.999 > 27 28 O 0.03004819019204 0.73706779791084 0.06485656651769 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.874324180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.874324180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.326202650000001 Atomic positions (fractional): *1 K 0.46589486904008 0.36777432107289 0.35979182877666 39.098 > 1 2 K 0.96589486904008 0.36777432107289 0.35979182877666 39.098 > 1 3 K 0.46589486904008 0.86777432107289 0.35979182877666 39.098 > 1 4 K 0.96589486904008 0.86777432107289 0.35979182877666 39.098 > 1 5 K 0.13222567892711 0.03410513095992 0.14020817122334 39.098 > 2 6 K 0.63222567892711 0.03410513095992 0.14020817122334 39.098 > 2 7 K 0.13222567892711 0.53410513095992 0.14020817122334 39.098 > 2 8 K 0.63222567892711 0.53410513095992 0.14020817122334 39.098 > 2 9 K 0.11777432107289 0.28410513095992 0.60979182877666 39.098 > 3 10 K 0.61777432107289 0.28410513095992 0.60979182877666 39.098 > 3 11 K 0.11777432107289 0.78410513095992 0.60979182877666 39.098 > 3 12 K 0.61777432107289 0.78410513095992 0.60979182877666 39.098 > 3 13 K 0.28410513095992 0.11777432107289 0.39020817122334 39.098 > 4 14 K 0.78410513095992 0.11777432107289 0.39020817122334 39.098 > 4 15 K 0.28410513095992 0.61777432107289 0.39020817122334 39.098 > 4 16 K 0.78410513095992 0.61777432107289 0.39020817122334 39.098 > 4 17 K 0.21589486904008 0.38222567892711 0.89020817122334 39.098 > 5 18 K 0.71589486904008 0.38222567892711 0.89020817122334 39.098 > 5 19 K 0.21589486904008 0.88222567892711 0.89020817122334 39.098 > 5 20 K 0.71589486904008 0.88222567892711 0.89020817122334 39.098 > 5 21 K 0.38222567892711 0.21589486904008 0.10979182877666 39.098 > 6 22 K 0.88222567892711 0.21589486904008 0.10979182877666 39.098 > 6 23 K 0.38222567892711 0.71589486904008 0.10979182877666 39.098 > 6 24 K 0.88222567892711 0.71589486904008 0.10979182877666 39.098 > 6 25 K 0.36777432107289 0.46589486904008 0.64020817122334 39.098 > 7 26 K 0.86777432107289 0.46589486904008 0.64020817122334 39.098 > 7 27 K 0.36777432107289 0.96589486904008 0.64020817122334 39.098 > 7 28 K 0.86777432107289 0.96589486904008 0.64020817122334 39.098 > 7 29 K 0.03410513095992 0.13222567892711 0.85979182877666 39.098 > 8 30 K 0.53410513095992 0.13222567892711 0.85979182877666 39.098 > 8 31 K 0.03410513095992 0.63222567892711 0.85979182877666 39.098 > 8 32 K 0.53410513095992 0.63222567892711 0.85979182877666 39.098 > 8 *33 Mg 0.46377366333548 0.38913660501152 0.88255623789234 24.305 > 9 34 Mg 0.96377366333548 0.38913660501152 0.88255623789234 24.305 > 9 35 Mg 0.46377366333548 0.88913660501152 0.88255623789234 24.305 > 9 36 Mg 0.96377366333548 0.88913660501152 0.88255623789234 24.305 > 9 37 Mg 0.11086339498848 0.03622633666452 0.61744376210766 24.305 > 10 38 Mg 0.61086339498848 0.03622633666452 0.61744376210766 24.305 > 10 39 Mg 0.11086339498848 0.53622633666452 0.61744376210766 24.305 > 10 40 Mg 0.61086339498848 0.53622633666452 0.61744376210766 24.305 > 10 41 Mg 0.13913660501152 0.28622633666452 0.13255623789234 24.305 > 11 42 Mg 0.63913660501152 0.28622633666452 0.13255623789234 24.305 > 11 43 Mg 0.13913660501152 0.78622633666452 0.13255623789234 24.305 > 11 44 Mg 0.63913660501152 0.78622633666452 0.13255623789234 24.305 > 11 45 Mg 0.28622633666452 0.13913660501152 0.86744376210766 24.305 > 12 46 Mg 0.78622633666452 0.13913660501152 0.86744376210766 24.305 > 12 47 Mg 0.28622633666452 0.63913660501152 0.86744376210766 24.305 > 12 48 Mg 0.78622633666452 0.63913660501152 0.86744376210766 24.305 > 12 49 Mg 0.21377366333548 0.36086339498848 0.36744376210766 24.305 > 13 50 Mg 0.71377366333548 0.36086339498848 0.36744376210766 24.305 > 13 51 Mg 0.21377366333548 0.86086339498848 0.36744376210766 24.305 > 13 52 Mg 0.71377366333548 0.86086339498848 0.36744376210766 24.305 > 13 53 Mg 0.36086339498848 0.21377366333548 0.63255623789234 24.305 > 14 54 Mg 0.86086339498848 0.21377366333548 0.63255623789234 24.305 > 14 55 Mg 0.36086339498848 0.71377366333548 0.63255623789234 24.305 > 14 56 Mg 0.86086339498848 0.71377366333548 0.63255623789234 24.305 > 14 57 Mg 0.38913660501152 0.46377366333548 0.11744376210766 24.305 > 15 58 Mg 0.88913660501152 0.46377366333548 0.11744376210766 24.305 > 15 59 Mg 0.38913660501152 0.96377366333548 0.11744376210766 24.305 > 15 60 Mg 0.88913660501152 0.96377366333548 0.11744376210766 24.305 > 15 61 Mg 0.03622633666452 0.11086339498848 0.38255623789234 24.305 > 16 62 Mg 0.53622633666452 0.11086339498848 0.38255623789234 24.305 > 16 63 Mg 0.03622633666452 0.61086339498848 0.38255623789234 24.305 > 16 64 Mg 0.53622633666452 0.61086339498848 0.38255623789234 24.305 > 16 *65 O 0.48497590490398 0.13146610104458 0.56485656651769 15.999 > 17 66 O 0.98497590490398 0.13146610104458 0.56485656651769 15.999 > 17 67 O 0.48497590490398 0.63146610104458 0.56485656651769 15.999 > 17 68 O 0.98497590490398 0.63146610104458 0.56485656651769 15.999 > 17 *69 O 0.19142389328822 0.19142389328822 0.00000000000000 15.999 > 18 70 O 0.69142389328822 0.19142389328822 0.00000000000000 15.999 > 18 71 O 0.19142389328822 0.69142389328822 0.00000000000000 15.999 > 18 72 O 0.69142389328822 0.69142389328822 0.00000000000000 15.999 > 18 73 O 0.11853389895542 0.23497590490398 0.31485656651769 15.999 > 19 74 O 0.61853389895542 0.23497590490398 0.31485656651769 15.999 > 19 75 O 0.11853389895542 0.73497590490398 0.31485656651769 15.999 > 19 76 O 0.61853389895542 0.73497590490398 0.31485656651769 15.999 > 19 77 O 0.13146610104458 0.48497590490398 0.43514343348231 15.999 > 20 78 O 0.63146610104458 0.48497590490398 0.43514343348231 15.999 > 20 79 O 0.13146610104458 0.98497590490398 0.43514343348231 15.999 > 20 80 O 0.63146610104458 0.98497590490398 0.43514343348231 15.999 > 20 81 O 0.05857610671178 0.44142389328822 0.75000000000000 15.999 > 21 82 O 0.55857610671178 0.44142389328822 0.75000000000000 15.999 > 21 83 O 0.05857610671178 0.94142389328822 0.75000000000000 15.999 > 21 84 O 0.55857610671178 0.94142389328822 0.75000000000000 15.999 > 21 85 O 0.26502409509602 0.38146610104458 0.18514343348231 15.999 > 22 86 O 0.76502409509602 0.38146610104458 0.18514343348231 15.999 > 22 87 O 0.26502409509602 0.88146610104458 0.18514343348231 15.999 > 22 88 O 0.76502409509602 0.88146610104458 0.18514343348231 15.999 > 22 89 O 0.23497590490398 0.11853389895542 0.68514343348231 15.999 > 23 90 O 0.73497590490398 0.11853389895542 0.68514343348231 15.999 > 23 91 O 0.23497590490398 0.61853389895542 0.68514343348231 15.999 > 23 92 O 0.73497590490398 0.61853389895542 0.68514343348231 15.999 > 23 93 O 0.44142389328822 0.05857610671178 0.25000000000000 15.999 > 24 94 O 0.94142389328822 0.05857610671178 0.25000000000000 15.999 > 24 95 O 0.44142389328822 0.55857610671178 0.25000000000000 15.999 > 24 96 O 0.94142389328822 0.55857610671178 0.25000000000000 15.999 > 24 97 O 0.36853389895542 0.01502409509602 0.93514343348231 15.999 > 25 98 O 0.86853389895542 0.01502409509602 0.93514343348231 15.999 > 25 99 O 0.36853389895542 0.51502409509602 0.93514343348231 15.999 > 25 100 O 0.86853389895542 0.51502409509602 0.93514343348231 15.999 > 25 101 O 0.38146610104458 0.26502409509602 0.81485656651769 15.999 > 26 102 O 0.88146610104458 0.26502409509602 0.81485656651769 15.999 > 26 103 O 0.38146610104458 0.76502409509602 0.81485656651769 15.999 > 26 104 O 0.88146610104458 0.76502409509602 0.81485656651769 15.999 > 26 105 O 0.30857610671178 0.30857610671178 0.50000000000000 15.999 > 27 106 O 0.80857610671178 0.30857610671178 0.50000000000000 15.999 > 27 107 O 0.30857610671178 0.80857610671178 0.50000000000000 15.999 > 27 108 O 0.80857610671178 0.80857610671178 0.50000000000000 15.999 > 27 109 O 0.01502409509602 0.36853389895542 0.06485656651769 15.999 > 28 110 O 0.51502409509602 0.36853389895542 0.06485656651769 15.999 > 28 111 O 0.01502409509602 0.86853389895542 0.06485656651769 15.999 > 28 112 O 0.51502409509602 0.86853389895542 0.06485656651769 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0543874 0.0000000 0.0000000 0.0000000 3.0543874 0.0000000 0.0000000 0.0000000 3.0212826 -------------------------- Born effective charges -------------------------- 1 K 1.1659992 0.0267479 -0.0335853 0.0284646 1.1198103 -0.0377557 -0.0410288 -0.0361653 1.0314110 2 K 1.1198103 0.0284646 -0.0377557 0.0267479 1.1659992 -0.0335853 -0.0361653 -0.0410288 1.0314110 3 K 1.1198103 -0.0284646 -0.0377557 -0.0267479 1.1659992 0.0335853 -0.0361653 0.0410288 1.0314110 4 K 1.1659992 -0.0267479 -0.0335853 -0.0284646 1.1198103 0.0377557 -0.0410288 0.0361653 1.0314110 5 K 1.1659992 -0.0267479 0.0335853 -0.0284646 1.1198103 -0.0377557 0.0410288 -0.0361653 1.0314110 6 K 1.1198103 -0.0284646 0.0377557 -0.0267479 1.1659992 -0.0335853 0.0361653 -0.0410288 1.0314110 7 K 1.1198103 0.0284646 0.0377557 0.0267479 1.1659992 0.0335853 0.0361653 0.0410288 1.0314110 8 K 1.1659992 0.0267479 0.0335853 0.0284646 1.1198103 0.0377557 0.0410288 0.0361653 1.0314110 9 Mg 1.6574114 0.0135101 -0.0265306 0.0173239 1.7512101 0.0105343 -0.0480603 0.0324320 1.8163648 10 Mg 1.7512101 0.0173239 0.0105343 0.0135101 1.6574114 -0.0265306 0.0324320 -0.0480603 1.8163648 11 Mg 1.7512101 -0.0173239 0.0105343 -0.0135101 1.6574114 0.0265306 0.0324320 0.0480603 1.8163648 12 Mg 1.6574114 -0.0135101 -0.0265306 -0.0173239 1.7512101 -0.0105343 -0.0480603 -0.0324320 1.8163648 13 Mg 1.6574114 -0.0135101 0.0265306 -0.0173239 1.7512101 0.0105343 0.0480603 0.0324320 1.8163648 14 Mg 1.7512101 -0.0173239 -0.0105343 -0.0135101 1.6574114 -0.0265306 -0.0324320 -0.0480603 1.8163648 15 Mg 1.7512101 0.0173239 -0.0105343 0.0135101 1.6574114 0.0265306 -0.0324320 0.0480603 1.8163648 16 Mg 1.6574114 0.0135101 0.0265306 0.0173239 1.7512101 -0.0105343 0.0480603 -0.0324320 1.8163648 17 O -2.0415668 0.2377499 0.1080418 0.1979897 -1.7692446 -0.0252052 0.1148957 -0.0179547 -1.8638671 18 O -1.8836196 0.0494404 0.1517667 0.0494404 -1.8836196 -0.1517667 0.1624268 -0.1624268 -1.9678172 19 O -1.7692446 -0.1979897 0.0252052 -0.2377499 -2.0415668 0.1080418 0.0179547 0.1148957 -1.8638671 20 O -1.7692446 0.1979897 0.0252052 0.2377499 -2.0415668 -0.1080418 0.0179547 -0.1148957 -1.8638671 21 O -1.8836196 -0.0494404 0.1517667 -0.0494404 -1.8836196 0.1517667 0.1624268 0.1624268 -1.9678172 22 O -2.0415668 -0.2377499 0.1080418 -0.1979897 -1.7692446 0.0252052 0.1148957 0.0179547 -1.8638671 23 O -2.0415668 -0.2377499 -0.1080418 -0.1979897 -1.7692446 -0.0252052 -0.1148957 -0.0179547 -1.8638671 24 O -1.8836196 -0.0494404 -0.1517667 -0.0494404 -1.8836196 -0.1517667 -0.1624268 -0.1624268 -1.9678172 25 O -1.7692446 0.1979897 -0.0252052 0.2377499 -2.0415668 0.1080418 -0.0179547 0.1148957 -1.8638671 26 O -1.7692446 -0.1979897 -0.0252052 -0.2377499 -2.0415668 -0.1080418 -0.0179547 -0.1148957 -1.8638671 27 O -1.8836196 0.0494404 -0.1517667 0.0494404 -1.8836196 0.1517667 -0.1624268 0.1624268 -1.9678172 28 O -2.0415668 0.2377499 -0.1080418 0.1979897 -1.7692446 0.0252052 -0.1148957 0.0179547 -1.8638671 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 406 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 218 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (218, 214), data: True |-- (406, 399), data: True |-- (420, 413), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 237), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 2.861 Solver_block: 200 / 480 - Time: 2.888 Solver_block: 300 / 480 - Time: 2.887 Solver_block: 400 / 480 - Time: 2.883 Solver_block: 480 / 480 - Time: 2.337 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.903 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 406 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 218 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (218, 214), data: True |-- (406, 399), data: True |-- (420, 413), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 237), data: True |-- (250, 237), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:24:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:24:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.437162090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.437162090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.326202650000001 Atomic positions (fractional): 1 K 0.93178973808016 0.73554864214577 0.35979182877666 39.098 2 K 0.26445135785423 0.06821026191984 0.14020817122334 39.098 3 K 0.23554864214578 0.56821026191984 0.60979182877666 39.098 4 K 0.56821026191984 0.23554864214578 0.39020817122334 39.098 5 K 0.43178973808016 0.76445135785423 0.89020817122334 39.098 6 K 0.76445135785423 0.43178973808016 0.10979182877666 39.098 7 K 0.73554864214577 0.93178973808016 0.64020817122334 39.098 8 K 0.06821026191984 0.26445135785423 0.85979182877666 39.098 9 Mg 0.92754732667097 0.77827321002305 0.88255623789234 24.305 10 Mg 0.22172678997695 0.07245267332903 0.61744376210766 24.305 11 Mg 0.27827321002305 0.57245267332903 0.13255623789234 24.305 12 Mg 0.57245267332903 0.27827321002305 0.86744376210766 24.305 13 Mg 0.42754732667097 0.72172678997695 0.36744376210766 24.305 14 Mg 0.72172678997695 0.42754732667097 0.63255623789234 24.305 15 Mg 0.77827321002305 0.92754732667097 0.11744376210766 24.305 16 Mg 0.07245267332903 0.22172678997695 0.38255623789234 24.305 17 O 0.96995180980796 0.26293220208916 0.56485656651769 15.999 18 O 0.38284778657643 0.38284778657643 0.00000000000000 15.999 19 O 0.23706779791084 0.46995180980796 0.31485656651769 15.999 20 O 0.26293220208916 0.96995180980796 0.43514343348231 15.999 21 O 0.11715221342357 0.88284778657643 0.75000000000000 15.999 22 O 0.53004819019204 0.76293220208916 0.18514343348231 15.999 23 O 0.46995180980796 0.23706779791084 0.68514343348231 15.999 24 O 0.88284778657643 0.11715221342357 0.25000000000000 15.999 25 O 0.73706779791084 0.03004819019204 0.93514343348231 15.999 26 O 0.76293220208916 0.53004819019204 0.81485656651769 15.999 27 O 0.61715221342357 0.61715221342357 0.50000000000000 15.999 28 O 0.03004819019204 0.73706779791084 0.06485656651769 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.874324180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.874324180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.326202650000001 Atomic positions (fractional): 1 K 0.46589486904008 0.36777432107289 0.35979182877666 39.098 > 1 2 K 0.96589486904008 0.36777432107289 0.35979182877666 39.098 > 1 3 K 0.46589486904008 0.86777432107289 0.35979182877666 39.098 > 1 4 K 0.96589486904008 0.86777432107289 0.35979182877666 39.098 > 1 5 K 0.13222567892711 0.03410513095992 0.14020817122334 39.098 > 5 6 K 0.63222567892711 0.03410513095992 0.14020817122334 39.098 > 5 7 K 0.13222567892711 0.53410513095992 0.14020817122334 39.098 > 5 8 K 0.63222567892711 0.53410513095992 0.14020817122334 39.098 > 5 9 K 0.11777432107289 0.28410513095992 0.60979182877666 39.098 > 9 10 K 0.61777432107289 0.28410513095992 0.60979182877666 39.098 > 9 11 K 0.11777432107289 0.78410513095992 0.60979182877666 39.098 > 9 12 K 0.61777432107289 0.78410513095992 0.60979182877666 39.098 > 9 13 K 0.28410513095992 0.11777432107289 0.39020817122334 39.098 > 13 14 K 0.78410513095992 0.11777432107289 0.39020817122334 39.098 > 13 15 K 0.28410513095992 0.61777432107289 0.39020817122334 39.098 > 13 16 K 0.78410513095992 0.61777432107289 0.39020817122334 39.098 > 13 17 K 0.21589486904008 0.38222567892711 0.89020817122334 39.098 > 17 18 K 0.71589486904008 0.38222567892711 0.89020817122334 39.098 > 17 19 K 0.21589486904008 0.88222567892711 0.89020817122334 39.098 > 17 20 K 0.71589486904008 0.88222567892711 0.89020817122334 39.098 > 17 21 K 0.38222567892711 0.21589486904008 0.10979182877666 39.098 > 21 22 K 0.88222567892711 0.21589486904008 0.10979182877666 39.098 > 21 23 K 0.38222567892711 0.71589486904008 0.10979182877666 39.098 > 21 24 K 0.88222567892711 0.71589486904008 0.10979182877666 39.098 > 21 25 K 0.36777432107289 0.46589486904008 0.64020817122334 39.098 > 25 26 K 0.86777432107289 0.46589486904008 0.64020817122334 39.098 > 25 27 K 0.36777432107289 0.96589486904008 0.64020817122334 39.098 > 25 28 K 0.86777432107289 0.96589486904008 0.64020817122334 39.098 > 25 29 K 0.03410513095992 0.13222567892711 0.85979182877666 39.098 > 29 30 K 0.53410513095992 0.13222567892711 0.85979182877666 39.098 > 29 31 K 0.03410513095992 0.63222567892711 0.85979182877666 39.098 > 29 32 K 0.53410513095992 0.63222567892711 0.85979182877666 39.098 > 29 33 Mg 0.46377366333548 0.38913660501152 0.88255623789234 24.305 > 33 34 Mg 0.96377366333548 0.38913660501152 0.88255623789234 24.305 > 33 35 Mg 0.46377366333548 0.88913660501152 0.88255623789234 24.305 > 33 36 Mg 0.96377366333548 0.88913660501152 0.88255623789234 24.305 > 33 37 Mg 0.11086339498848 0.03622633666452 0.61744376210766 24.305 > 37 38 Mg 0.61086339498848 0.03622633666452 0.61744376210766 24.305 > 37 39 Mg 0.11086339498848 0.53622633666452 0.61744376210766 24.305 > 37 40 Mg 0.61086339498848 0.53622633666452 0.61744376210766 24.305 > 37 41 Mg 0.13913660501152 0.28622633666452 0.13255623789234 24.305 > 41 42 Mg 0.63913660501152 0.28622633666452 0.13255623789234 24.305 > 41 43 Mg 0.13913660501152 0.78622633666452 0.13255623789234 24.305 > 41 44 Mg 0.63913660501152 0.78622633666452 0.13255623789234 24.305 > 41 45 Mg 0.28622633666452 0.13913660501152 0.86744376210766 24.305 > 45 46 Mg 0.78622633666452 0.13913660501152 0.86744376210766 24.305 > 45 47 Mg 0.28622633666452 0.63913660501152 0.86744376210766 24.305 > 45 48 Mg 0.78622633666452 0.63913660501152 0.86744376210766 24.305 > 45 49 Mg 0.21377366333548 0.36086339498848 0.36744376210766 24.305 > 49 50 Mg 0.71377366333548 0.36086339498848 0.36744376210766 24.305 > 49 51 Mg 0.21377366333548 0.86086339498848 0.36744376210766 24.305 > 49 52 Mg 0.71377366333548 0.86086339498848 0.36744376210766 24.305 > 49 53 Mg 0.36086339498848 0.21377366333548 0.63255623789234 24.305 > 53 54 Mg 0.86086339498848 0.21377366333548 0.63255623789234 24.305 > 53 55 Mg 0.36086339498848 0.71377366333548 0.63255623789234 24.305 > 53 56 Mg 0.86086339498848 0.71377366333548 0.63255623789234 24.305 > 53 57 Mg 0.38913660501152 0.46377366333548 0.11744376210766 24.305 > 57 58 Mg 0.88913660501152 0.46377366333548 0.11744376210766 24.305 > 57 59 Mg 0.38913660501152 0.96377366333548 0.11744376210766 24.305 > 57 60 Mg 0.88913660501152 0.96377366333548 0.11744376210766 24.305 > 57 61 Mg 0.03622633666452 0.11086339498848 0.38255623789234 24.305 > 61 62 Mg 0.53622633666452 0.11086339498848 0.38255623789234 24.305 > 61 63 Mg 0.03622633666452 0.61086339498848 0.38255623789234 24.305 > 61 64 Mg 0.53622633666452 0.61086339498848 0.38255623789234 24.305 > 61 65 O 0.48497590490398 0.13146610104458 0.56485656651769 15.999 > 65 66 O 0.98497590490398 0.13146610104458 0.56485656651769 15.999 > 65 67 O 0.48497590490398 0.63146610104458 0.56485656651769 15.999 > 65 68 O 0.98497590490398 0.63146610104458 0.56485656651769 15.999 > 65 69 O 0.19142389328822 0.19142389328822 0.00000000000000 15.999 > 69 70 O 0.69142389328822 0.19142389328822 0.00000000000000 15.999 > 69 71 O 0.19142389328822 0.69142389328822 0.00000000000000 15.999 > 69 72 O 0.69142389328822 0.69142389328822 0.00000000000000 15.999 > 69 73 O 0.11853389895542 0.23497590490398 0.31485656651769 15.999 > 73 74 O 0.61853389895542 0.23497590490398 0.31485656651769 15.999 > 73 75 O 0.11853389895542 0.73497590490398 0.31485656651769 15.999 > 73 76 O 0.61853389895542 0.73497590490398 0.31485656651769 15.999 > 73 77 O 0.13146610104458 0.48497590490398 0.43514343348231 15.999 > 77 78 O 0.63146610104458 0.48497590490398 0.43514343348231 15.999 > 77 79 O 0.13146610104458 0.98497590490398 0.43514343348231 15.999 > 77 80 O 0.63146610104458 0.98497590490398 0.43514343348231 15.999 > 77 81 O 0.05857610671178 0.44142389328822 0.75000000000000 15.999 > 81 82 O 0.55857610671178 0.44142389328822 0.75000000000000 15.999 > 81 83 O 0.05857610671178 0.94142389328822 0.75000000000000 15.999 > 81 84 O 0.55857610671178 0.94142389328822 0.75000000000000 15.999 > 81 85 O 0.26502409509602 0.38146610104458 0.18514343348231 15.999 > 85 86 O 0.76502409509602 0.38146610104458 0.18514343348231 15.999 > 85 87 O 0.26502409509602 0.88146610104458 0.18514343348231 15.999 > 85 88 O 0.76502409509602 0.88146610104458 0.18514343348231 15.999 > 85 89 O 0.23497590490398 0.11853389895542 0.68514343348231 15.999 > 89 90 O 0.73497590490398 0.11853389895542 0.68514343348231 15.999 > 89 91 O 0.23497590490398 0.61853389895542 0.68514343348231 15.999 > 89 92 O 0.73497590490398 0.61853389895542 0.68514343348231 15.999 > 89 93 O 0.44142389328822 0.05857610671178 0.25000000000000 15.999 > 93 94 O 0.94142389328822 0.05857610671178 0.25000000000000 15.999 > 93 95 O 0.44142389328822 0.55857610671178 0.25000000000000 15.999 > 93 96 O 0.94142389328822 0.55857610671178 0.25000000000000 15.999 > 93 97 O 0.36853389895542 0.01502409509602 0.93514343348231 15.999 > 97 98 O 0.86853389895542 0.01502409509602 0.93514343348231 15.999 > 97 99 O 0.36853389895542 0.51502409509602 0.93514343348231 15.999 > 97 100 O 0.86853389895542 0.51502409509602 0.93514343348231 15.999 > 97 101 O 0.38146610104458 0.26502409509602 0.81485656651769 15.999 > 101 102 O 0.88146610104458 0.26502409509602 0.81485656651769 15.999 > 101 103 O 0.38146610104458 0.76502409509602 0.81485656651769 15.999 > 101 104 O 0.88146610104458 0.76502409509602 0.81485656651769 15.999 > 101 105 O 0.30857610671178 0.30857610671178 0.50000000000000 15.999 > 105 106 O 0.80857610671178 0.30857610671178 0.50000000000000 15.999 > 105 107 O 0.30857610671178 0.80857610671178 0.50000000000000 15.999 > 105 108 O 0.80857610671178 0.80857610671178 0.50000000000000 15.999 > 105 109 O 0.01502409509602 0.36853389895542 0.06485656651769 15.999 > 109 110 O 0.51502409509602 0.36853389895542 0.06485656651769 15.999 > 109 111 O 0.01502409509602 0.86853389895542 0.06485656651769 15.999 > 109 112 O 0.51502409509602 0.86853389895542 0.06485656651769 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0543874 0.0000000 0.0000000 0.0000000 3.0543874 0.0000000 0.0000000 0.0000000 3.0212826 -------------------------- Born effective charges -------------------------- 1 K 1.1659992 0.0267479 -0.0335853 0.0284646 1.1198103 -0.0377557 -0.0410288 -0.0361653 1.0314110 2 K 1.1198103 0.0284646 -0.0377557 0.0267479 1.1659992 -0.0335853 -0.0361653 -0.0410288 1.0314110 3 K 1.1198103 -0.0284646 -0.0377557 -0.0267479 1.1659992 0.0335853 -0.0361653 0.0410288 1.0314110 4 K 1.1659992 -0.0267479 -0.0335853 -0.0284646 1.1198103 0.0377557 -0.0410288 0.0361653 1.0314110 5 K 1.1659992 -0.0267479 0.0335853 -0.0284646 1.1198103 -0.0377557 0.0410288 -0.0361653 1.0314110 6 K 1.1198103 -0.0284646 0.0377557 -0.0267479 1.1659992 -0.0335853 0.0361653 -0.0410288 1.0314110 7 K 1.1198103 0.0284646 0.0377557 0.0267479 1.1659992 0.0335853 0.0361653 0.0410288 1.0314110 8 K 1.1659992 0.0267479 0.0335853 0.0284646 1.1198103 0.0377557 0.0410288 0.0361653 1.0314110 9 Mg 1.6574114 0.0135101 -0.0265306 0.0173239 1.7512101 0.0105343 -0.0480603 0.0324320 1.8163648 10 Mg 1.7512101 0.0173239 0.0105343 0.0135101 1.6574114 -0.0265306 0.0324320 -0.0480603 1.8163648 11 Mg 1.7512101 -0.0173239 0.0105343 -0.0135101 1.6574114 0.0265306 0.0324320 0.0480603 1.8163648 12 Mg 1.6574114 -0.0135101 -0.0265306 -0.0173239 1.7512101 -0.0105343 -0.0480603 -0.0324320 1.8163648 13 Mg 1.6574114 -0.0135101 0.0265306 -0.0173239 1.7512101 0.0105343 0.0480603 0.0324320 1.8163648 14 Mg 1.7512101 -0.0173239 -0.0105343 -0.0135101 1.6574114 -0.0265306 -0.0324320 -0.0480603 1.8163648 15 Mg 1.7512101 0.0173239 -0.0105343 0.0135101 1.6574114 0.0265306 -0.0324320 0.0480603 1.8163648 16 Mg 1.6574114 0.0135101 0.0265306 0.0173239 1.7512101 -0.0105343 0.0480603 -0.0324320 1.8163648 17 O -2.0415668 0.2377499 0.1080418 0.1979897 -1.7692446 -0.0252052 0.1148957 -0.0179547 -1.8638671 18 O -1.8836196 0.0494404 0.1517667 0.0494404 -1.8836196 -0.1517667 0.1624268 -0.1624268 -1.9678172 19 O -1.7692446 -0.1979897 0.0252052 -0.2377499 -2.0415668 0.1080418 0.0179547 0.1148957 -1.8638671 20 O -1.7692446 0.1979897 0.0252052 0.2377499 -2.0415668 -0.1080418 0.0179547 -0.1148957 -1.8638671 21 O -1.8836196 -0.0494404 0.1517667 -0.0494404 -1.8836196 0.1517667 0.1624268 0.1624268 -1.9678172 22 O -2.0415668 -0.2377499 0.1080418 -0.1979897 -1.7692446 0.0252052 0.1148957 0.0179547 -1.8638671 23 O -2.0415668 -0.2377499 -0.1080418 -0.1979897 -1.7692446 -0.0252052 -0.1148957 -0.0179547 -1.8638671 24 O -1.8836196 -0.0494404 -0.1517667 -0.0494404 -1.8836196 -0.1517667 -0.1624268 -0.1624268 -1.9678172 25 O -1.7692446 0.1979897 -0.0252052 0.2377499 -2.0415668 0.1080418 -0.0179547 0.1148957 -1.8638671 26 O -1.7692446 -0.1979897 -0.0252052 -0.2377499 -2.0415668 -0.1080418 -0.0179547 -0.1148957 -1.8638671 27 O -1.8836196 0.0494404 -0.1517667 0.0494404 -1.8836196 0.1517667 -0.1624268 0.1624268 -1.9678172 28 O -2.0415668 0.2377499 -0.1080418 0.1979897 -1.7692446 0.0252052 -0.1148957 0.0179547 -1.8638671 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:25:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:25:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_32_12 (96) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.437162090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.437162090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.326202650000001 Atomic positions (fractional): 1 K 0.93178973808016 0.73554864214577 0.35979182877666 39.098 2 K 0.26445135785423 0.06821026191984 0.14020817122334 39.098 3 K 0.23554864214578 0.56821026191984 0.60979182877666 39.098 4 K 0.56821026191984 0.23554864214578 0.39020817122334 39.098 5 K 0.43178973808016 0.76445135785423 0.89020817122334 39.098 6 K 0.76445135785423 0.43178973808016 0.10979182877666 39.098 7 K 0.73554864214577 0.93178973808016 0.64020817122334 39.098 8 K 0.06821026191984 0.26445135785423 0.85979182877666 39.098 9 Mg 0.92754732667097 0.77827321002305 0.88255623789234 24.305 10 Mg 0.22172678997695 0.07245267332903 0.61744376210766 24.305 11 Mg 0.27827321002305 0.57245267332903 0.13255623789234 24.305 12 Mg 0.57245267332903 0.27827321002305 0.86744376210766 24.305 13 Mg 0.42754732667097 0.72172678997695 0.36744376210766 24.305 14 Mg 0.72172678997695 0.42754732667097 0.63255623789234 24.305 15 Mg 0.77827321002305 0.92754732667097 0.11744376210766 24.305 16 Mg 0.07245267332903 0.22172678997695 0.38255623789234 24.305 17 O 0.96995180980796 0.26293220208916 0.56485656651769 15.999 18 O 0.38284778657643 0.38284778657643 0.00000000000000 15.999 19 O 0.23706779791084 0.46995180980796 0.31485656651769 15.999 20 O 0.26293220208916 0.96995180980796 0.43514343348231 15.999 21 O 0.11715221342357 0.88284778657643 0.75000000000000 15.999 22 O 0.53004819019204 0.76293220208916 0.18514343348231 15.999 23 O 0.46995180980796 0.23706779791084 0.68514343348231 15.999 24 O 0.88284778657643 0.11715221342357 0.25000000000000 15.999 25 O 0.73706779791084 0.03004819019204 0.93514343348231 15.999 26 O 0.76293220208916 0.53004819019204 0.81485656651769 15.999 27 O 0.61715221342357 0.61715221342357 0.50000000000000 15.999 28 O 0.03004819019204 0.73706779791084 0.06485656651769 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.874324180000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.874324180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.326202650000001 Atomic positions (fractional): 1 K 0.46589486904008 0.36777432107289 0.35979182877666 39.098 > 1 2 K 0.96589486904008 0.36777432107289 0.35979182877666 39.098 > 1 3 K 0.46589486904008 0.86777432107289 0.35979182877666 39.098 > 1 4 K 0.96589486904008 0.86777432107289 0.35979182877666 39.098 > 1 5 K 0.13222567892711 0.03410513095992 0.14020817122334 39.098 > 5 6 K 0.63222567892711 0.03410513095992 0.14020817122334 39.098 > 5 7 K 0.13222567892711 0.53410513095992 0.14020817122334 39.098 > 5 8 K 0.63222567892711 0.53410513095992 0.14020817122334 39.098 > 5 9 K 0.11777432107289 0.28410513095992 0.60979182877666 39.098 > 9 10 K 0.61777432107289 0.28410513095992 0.60979182877666 39.098 > 9 11 K 0.11777432107289 0.78410513095992 0.60979182877666 39.098 > 9 12 K 0.61777432107289 0.78410513095992 0.60979182877666 39.098 > 9 13 K 0.28410513095992 0.11777432107289 0.39020817122334 39.098 > 13 14 K 0.78410513095992 0.11777432107289 0.39020817122334 39.098 > 13 15 K 0.28410513095992 0.61777432107289 0.39020817122334 39.098 > 13 16 K 0.78410513095992 0.61777432107289 0.39020817122334 39.098 > 13 17 K 0.21589486904008 0.38222567892711 0.89020817122334 39.098 > 17 18 K 0.71589486904008 0.38222567892711 0.89020817122334 39.098 > 17 19 K 0.21589486904008 0.88222567892711 0.89020817122334 39.098 > 17 20 K 0.71589486904008 0.88222567892711 0.89020817122334 39.098 > 17 21 K 0.38222567892711 0.21589486904008 0.10979182877666 39.098 > 21 22 K 0.88222567892711 0.21589486904008 0.10979182877666 39.098 > 21 23 K 0.38222567892711 0.71589486904008 0.10979182877666 39.098 > 21 24 K 0.88222567892711 0.71589486904008 0.10979182877666 39.098 > 21 25 K 0.36777432107289 0.46589486904008 0.64020817122334 39.098 > 25 26 K 0.86777432107289 0.46589486904008 0.64020817122334 39.098 > 25 27 K 0.36777432107289 0.96589486904008 0.64020817122334 39.098 > 25 28 K 0.86777432107289 0.96589486904008 0.64020817122334 39.098 > 25 29 K 0.03410513095992 0.13222567892711 0.85979182877666 39.098 > 29 30 K 0.53410513095992 0.13222567892711 0.85979182877666 39.098 > 29 31 K 0.03410513095992 0.63222567892711 0.85979182877666 39.098 > 29 32 K 0.53410513095992 0.63222567892711 0.85979182877666 39.098 > 29 33 Mg 0.46377366333548 0.38913660501152 0.88255623789234 24.305 > 33 34 Mg 0.96377366333548 0.38913660501152 0.88255623789234 24.305 > 33 35 Mg 0.46377366333548 0.88913660501152 0.88255623789234 24.305 > 33 36 Mg 0.96377366333548 0.88913660501152 0.88255623789234 24.305 > 33 37 Mg 0.11086339498848 0.03622633666452 0.61744376210766 24.305 > 37 38 Mg 0.61086339498848 0.03622633666452 0.61744376210766 24.305 > 37 39 Mg 0.11086339498848 0.53622633666452 0.61744376210766 24.305 > 37 40 Mg 0.61086339498848 0.53622633666452 0.61744376210766 24.305 > 37 41 Mg 0.13913660501152 0.28622633666452 0.13255623789234 24.305 > 41 42 Mg 0.63913660501152 0.28622633666452 0.13255623789234 24.305 > 41 43 Mg 0.13913660501152 0.78622633666452 0.13255623789234 24.305 > 41 44 Mg 0.63913660501152 0.78622633666452 0.13255623789234 24.305 > 41 45 Mg 0.28622633666452 0.13913660501152 0.86744376210766 24.305 > 45 46 Mg 0.78622633666452 0.13913660501152 0.86744376210766 24.305 > 45 47 Mg 0.28622633666452 0.63913660501152 0.86744376210766 24.305 > 45 48 Mg 0.78622633666452 0.63913660501152 0.86744376210766 24.305 > 45 49 Mg 0.21377366333548 0.36086339498848 0.36744376210766 24.305 > 49 50 Mg 0.71377366333548 0.36086339498848 0.36744376210766 24.305 > 49 51 Mg 0.21377366333548 0.86086339498848 0.36744376210766 24.305 > 49 52 Mg 0.71377366333548 0.86086339498848 0.36744376210766 24.305 > 49 53 Mg 0.36086339498848 0.21377366333548 0.63255623789234 24.305 > 53 54 Mg 0.86086339498848 0.21377366333548 0.63255623789234 24.305 > 53 55 Mg 0.36086339498848 0.71377366333548 0.63255623789234 24.305 > 53 56 Mg 0.86086339498848 0.71377366333548 0.63255623789234 24.305 > 53 57 Mg 0.38913660501152 0.46377366333548 0.11744376210766 24.305 > 57 58 Mg 0.88913660501152 0.46377366333548 0.11744376210766 24.305 > 57 59 Mg 0.38913660501152 0.96377366333548 0.11744376210766 24.305 > 57 60 Mg 0.88913660501152 0.96377366333548 0.11744376210766 24.305 > 57 61 Mg 0.03622633666452 0.11086339498848 0.38255623789234 24.305 > 61 62 Mg 0.53622633666452 0.11086339498848 0.38255623789234 24.305 > 61 63 Mg 0.03622633666452 0.61086339498848 0.38255623789234 24.305 > 61 64 Mg 0.53622633666452 0.61086339498848 0.38255623789234 24.305 > 61 65 O 0.48497590490398 0.13146610104458 0.56485656651769 15.999 > 65 66 O 0.98497590490398 0.13146610104458 0.56485656651769 15.999 > 65 67 O 0.48497590490398 0.63146610104458 0.56485656651769 15.999 > 65 68 O 0.98497590490398 0.63146610104458 0.56485656651769 15.999 > 65 69 O 0.19142389328822 0.19142389328822 0.00000000000000 15.999 > 69 70 O 0.69142389328822 0.19142389328822 0.00000000000000 15.999 > 69 71 O 0.19142389328822 0.69142389328822 0.00000000000000 15.999 > 69 72 O 0.69142389328822 0.69142389328822 0.00000000000000 15.999 > 69 73 O 0.11853389895542 0.23497590490398 0.31485656651769 15.999 > 73 74 O 0.61853389895542 0.23497590490398 0.31485656651769 15.999 > 73 75 O 0.11853389895542 0.73497590490398 0.31485656651769 15.999 > 73 76 O 0.61853389895542 0.73497590490398 0.31485656651769 15.999 > 73 77 O 0.13146610104458 0.48497590490398 0.43514343348231 15.999 > 77 78 O 0.63146610104458 0.48497590490398 0.43514343348231 15.999 > 77 79 O 0.13146610104458 0.98497590490398 0.43514343348231 15.999 > 77 80 O 0.63146610104458 0.98497590490398 0.43514343348231 15.999 > 77 81 O 0.05857610671178 0.44142389328822 0.75000000000000 15.999 > 81 82 O 0.55857610671178 0.44142389328822 0.75000000000000 15.999 > 81 83 O 0.05857610671178 0.94142389328822 0.75000000000000 15.999 > 81 84 O 0.55857610671178 0.94142389328822 0.75000000000000 15.999 > 81 85 O 0.26502409509602 0.38146610104458 0.18514343348231 15.999 > 85 86 O 0.76502409509602 0.38146610104458 0.18514343348231 15.999 > 85 87 O 0.26502409509602 0.88146610104458 0.18514343348231 15.999 > 85 88 O 0.76502409509602 0.88146610104458 0.18514343348231 15.999 > 85 89 O 0.23497590490398 0.11853389895542 0.68514343348231 15.999 > 89 90 O 0.73497590490398 0.11853389895542 0.68514343348231 15.999 > 89 91 O 0.23497590490398 0.61853389895542 0.68514343348231 15.999 > 89 92 O 0.73497590490398 0.61853389895542 0.68514343348231 15.999 > 89 93 O 0.44142389328822 0.05857610671178 0.25000000000000 15.999 > 93 94 O 0.94142389328822 0.05857610671178 0.25000000000000 15.999 > 93 95 O 0.44142389328822 0.55857610671178 0.25000000000000 15.999 > 93 96 O 0.94142389328822 0.55857610671178 0.25000000000000 15.999 > 93 97 O 0.36853389895542 0.01502409509602 0.93514343348231 15.999 > 97 98 O 0.86853389895542 0.01502409509602 0.93514343348231 15.999 > 97 99 O 0.36853389895542 0.51502409509602 0.93514343348231 15.999 > 97 100 O 0.86853389895542 0.51502409509602 0.93514343348231 15.999 > 97 101 O 0.38146610104458 0.26502409509602 0.81485656651769 15.999 > 101 102 O 0.88146610104458 0.26502409509602 0.81485656651769 15.999 > 101 103 O 0.38146610104458 0.76502409509602 0.81485656651769 15.999 > 101 104 O 0.88146610104458 0.76502409509602 0.81485656651769 15.999 > 101 105 O 0.30857610671178 0.30857610671178 0.50000000000000 15.999 > 105 106 O 0.80857610671178 0.30857610671178 0.50000000000000 15.999 > 105 107 O 0.30857610671178 0.80857610671178 0.50000000000000 15.999 > 105 108 O 0.80857610671178 0.80857610671178 0.50000000000000 15.999 > 105 109 O 0.01502409509602 0.36853389895542 0.06485656651769 15.999 > 109 110 O 0.51502409509602 0.36853389895542 0.06485656651769 15.999 > 109 111 O 0.01502409509602 0.86853389895542 0.06485656651769 15.999 > 109 112 O 0.51502409509602 0.86853389895542 0.06485656651769 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0543874 0.0000000 0.0000000 0.0000000 3.0543874 0.0000000 0.0000000 0.0000000 3.0212826 -------------------------- Born effective charges -------------------------- 1 K 1.1659992 0.0267479 -0.0335853 0.0284646 1.1198103 -0.0377557 -0.0410288 -0.0361653 1.0314110 2 K 1.1198103 0.0284646 -0.0377557 0.0267479 1.1659992 -0.0335853 -0.0361653 -0.0410288 1.0314110 3 K 1.1198103 -0.0284646 -0.0377557 -0.0267479 1.1659992 0.0335853 -0.0361653 0.0410288 1.0314110 4 K 1.1659992 -0.0267479 -0.0335853 -0.0284646 1.1198103 0.0377557 -0.0410288 0.0361653 1.0314110 5 K 1.1659992 -0.0267479 0.0335853 -0.0284646 1.1198103 -0.0377557 0.0410288 -0.0361653 1.0314110 6 K 1.1198103 -0.0284646 0.0377557 -0.0267479 1.1659992 -0.0335853 0.0361653 -0.0410288 1.0314110 7 K 1.1198103 0.0284646 0.0377557 0.0267479 1.1659992 0.0335853 0.0361653 0.0410288 1.0314110 8 K 1.1659992 0.0267479 0.0335853 0.0284646 1.1198103 0.0377557 0.0410288 0.0361653 1.0314110 9 Mg 1.6574114 0.0135101 -0.0265306 0.0173239 1.7512101 0.0105343 -0.0480603 0.0324320 1.8163648 10 Mg 1.7512101 0.0173239 0.0105343 0.0135101 1.6574114 -0.0265306 0.0324320 -0.0480603 1.8163648 11 Mg 1.7512101 -0.0173239 0.0105343 -0.0135101 1.6574114 0.0265306 0.0324320 0.0480603 1.8163648 12 Mg 1.6574114 -0.0135101 -0.0265306 -0.0173239 1.7512101 -0.0105343 -0.0480603 -0.0324320 1.8163648 13 Mg 1.6574114 -0.0135101 0.0265306 -0.0173239 1.7512101 0.0105343 0.0480603 0.0324320 1.8163648 14 Mg 1.7512101 -0.0173239 -0.0105343 -0.0135101 1.6574114 -0.0265306 -0.0324320 -0.0480603 1.8163648 15 Mg 1.7512101 0.0173239 -0.0105343 0.0135101 1.6574114 0.0265306 -0.0324320 0.0480603 1.8163648 16 Mg 1.6574114 0.0135101 0.0265306 0.0173239 1.7512101 -0.0105343 0.0480603 -0.0324320 1.8163648 17 O -2.0415668 0.2377499 0.1080418 0.1979897 -1.7692446 -0.0252052 0.1148957 -0.0179547 -1.8638671 18 O -1.8836196 0.0494404 0.1517667 0.0494404 -1.8836196 -0.1517667 0.1624268 -0.1624268 -1.9678172 19 O -1.7692446 -0.1979897 0.0252052 -0.2377499 -2.0415668 0.1080418 0.0179547 0.1148957 -1.8638671 20 O -1.7692446 0.1979897 0.0252052 0.2377499 -2.0415668 -0.1080418 0.0179547 -0.1148957 -1.8638671 21 O -1.8836196 -0.0494404 0.1517667 -0.0494404 -1.8836196 0.1517667 0.1624268 0.1624268 -1.9678172 22 O -2.0415668 -0.2377499 0.1080418 -0.1979897 -1.7692446 0.0252052 0.1148957 0.0179547 -1.8638671 23 O -2.0415668 -0.2377499 -0.1080418 -0.1979897 -1.7692446 -0.0252052 -0.1148957 -0.0179547 -1.8638671 24 O -1.8836196 -0.0494404 -0.1517667 -0.0494404 -1.8836196 -0.1517667 -0.1624268 -0.1624268 -1.9678172 25 O -1.7692446 0.1979897 -0.0252052 0.2377499 -2.0415668 0.1080418 -0.0179547 0.1148957 -1.8638671 26 O -1.7692446 -0.1979897 -0.0252052 -0.2377499 -2.0415668 -0.1080418 -0.0179547 -0.1148957 -1.8638671 27 O -1.8836196 0.0494404 -0.1517667 0.0494404 -1.8836196 0.1517667 -0.1624268 0.1624268 -1.9678172 28 O -2.0415668 0.2377499 -0.1080418 0.1979897 -1.7692446 0.0252052 -0.1148957 0.0179547 -1.8638671 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 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 1.918 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 -0.000 -0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 -0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.620 ( -0.000 0.000 -0.000) 0.000 3.620 ( -0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 -0.000) 0.000 4.190 ( 0.000 -0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 -0.000 0.000) 0.000 4.491 ( 0.000 -0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.871 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 -0.000) 0.000 7.634 ( 0.000 -0.000 -0.000) 0.000 7.634 ( 0.000 -0.000 -0.000) 0.000 7.820 ( 0.000 0.000 -0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.203 ( 0.000 0.000 0.000) 0.000 8.216 ( 0.000 -0.000 0.000) 0.000 8.216 ( 0.000 0.000 -0.000) 0.000 8.501 ( 0.000 0.000 -0.000) 0.000 8.730 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 -0.000) 0.000 8.993 ( -0.000 0.000 -0.000) 0.000 8.993 ( -0.000 0.000 0.000) 0.000 9.115 ( 0.000 0.000 -0.000) 0.000 9.140 ( 0.000 0.000 0.000) 0.000 9.358 ( -0.000 0.000 0.000) 0.000 9.358 ( 0.000 -0.000 0.000) 0.000 9.895 ( 0.000 0.000 0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 10.125 ( 0.000 -0.000 0.000) 0.000 10.471 ( 0.000 -0.000 0.000) 0.000 10.471 ( 0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 0.000) 0.000 10.833 ( 0.000 0.000 0.000) 0.000 10.972 ( 0.000 0.000 0.000) 0.000 11.067 ( 0.000 0.000 0.000) 0.000 11.590 ( 0.000 0.000 -0.000) 0.000 11.606 ( 0.000 0.000 0.000) 0.000 11.606 ( 0.000 0.000 -0.000) 0.000 12.400 ( -0.000 0.000 -0.000) 0.000 12.400 ( 0.000 0.000 -0.000) 0.000 12.442 ( 0.000 0.000 0.000) 0.000 12.718 ( 0.000 0.000 0.000) 0.000 13.004 ( 0.000 0.000 -0.000) 0.000 13.004 ( -0.000 0.000 0.000) 0.000 13.709 ( 0.000 0.000 0.000) 0.000 14.216 ( 0.000 0.000 0.000) 0.000 14.358 ( 0.000 0.000 -0.000) 0.000 14.691 ( 0.000 0.000 -0.000) 0.000 15.182 ( 0.000 0.000 0.000) 0.000 15.606 ( -0.000 0.000 0.000) 0.000 15.606 ( 0.000 0.000 -0.000) 0.000 15.927 ( 0.000 -0.000 0.000) 0.000 15.927 ( 0.000 -0.000 -0.000) 0.000 16.538 ( 0.000 0.000 0.000) 0.000 18.045 ( 0.000 0.000 0.000) 0.000 18.306 ( 0.000 0.000 -0.000) 0.000 19.300 ( -0.000 0.000 -0.000) 0.000 19.300 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 36.977 0.000 0.000) 36.977 0.797 ( 40.520 0.000 0.000) 40.520 1.200 ( 59.818 0.000 0.000) 59.818 2.032 ( 10.582 0.000 0.000) 10.582 2.787 ( -0.717 0.000 0.000) 0.717 2.796 ( 0.355 0.000 0.000) 0.355 2.857 ( -0.977 0.000 0.000) 0.977 2.962 ( 7.305 0.000 0.000) 7.305 3.038 ( 9.595 0.000 0.000) 9.595 3.177 ( 3.903 0.000 0.000) 3.903 3.587 ( 1.181 0.000 0.000) 1.181 3.705 ( 9.108 0.000 0.000) 9.108 3.730 ( 0.129 0.000 0.000) 0.129 4.084 ( -4.966 0.000 0.000) 4.966 4.139 ( -7.155 0.000 0.000) 7.155 4.195 ( 0.684 0.000 0.000) 0.684 4.354 ( -4.491 0.000 0.000) 4.491 4.463 ( 4.532 0.000 0.000) 4.532 4.508 ( 1.977 0.000 0.000) 1.977 4.588 ( 8.395 0.000 0.000) 8.395 4.695 ( 3.835 0.000 0.000) 3.835 4.802 ( -4.493 0.000 0.000) 4.493 4.842 ( -2.305 0.000 0.000) 2.305 4.942 ( 2.301 0.000 0.000) 2.301 4.949 ( 5.312 0.000 0.000) 5.312 5.524 ( 3.029 0.000 0.000) 3.029 6.139 ( 0.394 0.000 0.000) 0.394 6.147 ( -17.185 0.000 0.000) 17.185 6.439 ( -1.595 0.000 0.000) 1.595 6.485 ( -5.142 0.000 0.000) 5.142 6.799 ( 6.407 0.000 0.000) 6.407 6.941 ( 13.783 0.000 0.000) 13.783 7.235 ( -4.527 0.000 0.000) 4.527 7.562 ( -7.789 0.000 0.000) 7.789 7.651 ( 1.502 0.000 0.000) 1.502 7.835 ( 1.864 0.000 0.000) 1.864 7.991 ( -13.587 0.000 0.000) 13.587 8.087 ( -11.005 0.000 0.000) 11.005 8.114 ( -0.523 0.000 0.000) 0.523 8.204 ( -0.556 0.000 0.000) 0.556 8.302 ( -1.375 0.000 0.000) 1.375 8.434 ( -4.998 0.000 0.000) 4.998 8.466 ( -11.713 0.000 0.000) 11.713 8.807 ( -6.610 0.000 0.000) 6.610 8.870 ( -3.754 0.000 0.000) 3.754 9.004 ( -4.648 0.000 0.000) 4.648 9.149 ( 9.009 0.000 0.000) 9.009 9.196 ( 10.280 0.000 0.000) 10.280 9.218 ( 5.997 0.000 0.000) 5.997 9.419 ( 3.826 0.000 0.000) 3.826 9.657 ( 9.571 0.000 0.000) 9.571 9.922 ( 2.036 0.000 0.000) 2.036 9.953 ( 1.773 0.000 0.000) 1.773 10.116 ( -1.121 0.000 0.000) 1.121 10.210 ( 3.791 0.000 0.000) 3.791 10.381 ( -8.888 0.000 0.000) 8.888 10.594 ( -0.975 0.000 0.000) 0.975 10.824 ( -2.080 0.000 0.000) 2.080 10.848 ( -10.841 0.000 0.000) 10.841 10.983 ( -4.060 0.000 0.000) 4.060 11.278 ( 7.997 0.000 0.000) 7.997 11.412 ( -6.779 0.000 0.000) 6.779 11.675 ( 4.760 0.000 0.000) 4.760 11.913 ( 10.930 0.000 0.000) 10.930 12.306 ( -11.201 0.000 0.000) 11.201 12.400 ( -1.799 0.000 0.000) 1.799 12.441 ( -0.131 0.000 0.000) 0.131 12.591 ( -4.599 0.000 0.000) 4.599 13.221 ( 14.781 0.000 0.000) 14.781 13.730 ( 2.231 0.000 0.000) 2.231 14.183 ( -3.366 0.000 0.000) 3.366 14.391 ( 3.444 0.000 0.000) 3.444 14.489 ( -7.609 0.000 0.000) 7.609 14.870 ( 11.046 0.000 0.000) 11.046 15.163 ( -1.848 0.000 0.000) 1.848 15.614 ( 0.660 0.000 0.000) 0.660 15.856 ( -0.156 0.000 0.000) 0.156 15.926 ( -0.121 0.000 0.000) 0.121 16.553 ( 1.575 0.000 0.000) 1.575 17.073 ( -2.517 0.000 0.000) 2.517 18.053 ( 0.769 0.000 0.000) 0.769 18.295 ( -1.193 0.000 0.000) 1.193 19.276 ( -2.284 0.000 0.000) 2.284 19.587 ( -4.091 0.000 0.000) 4.091 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 32.892 0.000 0.000) 32.892 1.564 ( 38.073 0.000 0.000) 38.073 2.131 ( 21.851 0.000 0.000) 21.851 2.381 ( 32.450 0.000 0.000) 32.450 2.747 ( -3.610 0.000 0.000) 3.610 2.861 ( 9.950 0.000 0.000) 9.950 2.880 ( 3.957 0.000 0.000) 3.957 3.120 ( 8.607 0.000 0.000) 8.607 3.234 ( 9.023 0.000 0.000) 9.023 3.249 ( 3.113 0.000 0.000) 3.113 3.628 ( 3.357 0.000 0.000) 3.357 3.733 ( -2.558 0.000 0.000) 2.558 3.916 ( -14.705 0.000 0.000) 14.705 3.963 ( 16.016 0.000 0.000) 16.016 4.013 ( -0.261 0.000 0.000) 0.261 4.212 ( -6.451 0.000 0.000) 6.451 4.231 ( 1.153 0.000 0.000) 1.153 4.582 ( 5.743 0.000 0.000) 5.743 4.590 ( 7.826 0.000 0.000) 7.826 4.702 ( -4.751 0.000 0.000) 4.751 4.757 ( 6.107 0.000 0.000) 6.107 4.771 ( 0.596 0.000 0.000) 0.596 4.815 ( 2.158 0.000 0.000) 2.158 5.003 ( 5.710 0.000 0.000) 5.710 5.077 ( 6.974 0.000 0.000) 6.974 5.584 ( -1.437 0.000 0.000) 1.437 5.828 ( -11.594 0.000 0.000) 11.594 6.068 ( -6.924 0.000 0.000) 6.924 6.409 ( -0.596 0.000 0.000) 0.596 6.510 ( 6.342 0.000 0.000) 6.342 6.716 ( -14.013 0.000 0.000) 14.013 7.146 ( -4.481 0.000 0.000) 4.481 7.181 ( 8.297 0.000 0.000) 8.297 7.524 ( 3.617 0.000 0.000) 3.617 7.591 ( -22.539 0.000 0.000) 22.539 7.695 ( -11.905 0.000 0.000) 11.905 7.759 ( -6.877 0.000 0.000) 6.877 7.892 ( 3.890 0.000 0.000) 3.890 8.074 ( -1.228 0.000 0.000) 1.228 8.191 ( -1.483 0.000 0.000) 1.483 8.224 ( -2.719 0.000 0.000) 2.719 8.380 ( -0.096 0.000 0.000) 0.096 8.382 ( -3.043 0.000 0.000) 3.043 8.677 ( -6.786 0.000 0.000) 6.786 8.758 ( -7.915 0.000 0.000) 7.915 8.969 ( 1.924 0.000 0.000) 1.924 9.294 ( -3.370 0.000 0.000) 3.370 9.317 ( 7.202 0.000 0.000) 7.202 9.361 ( 8.791 0.000 0.000) 8.791 9.489 ( 5.358 0.000 0.000) 5.358 9.765 ( 0.911 0.000 0.000) 0.911 9.934 ( -2.319 0.000 0.000) 2.319 10.031 ( 3.762 0.000 0.000) 3.762 10.049 ( -6.763 0.000 0.000) 6.763 10.210 ( -4.557 0.000 0.000) 4.557 10.346 ( 8.745 0.000 0.000) 8.745 10.411 ( -14.431 0.000 0.000) 14.431 10.789 ( 6.476 0.000 0.000) 6.476 10.797 ( 0.021 0.000 0.000) 0.021 10.951 ( 0.198 0.000 0.000) 0.198 11.290 ( -3.887 0.000 0.000) 3.887 11.524 ( 13.350 0.000 0.000) 13.350 11.738 ( 1.050 0.000 0.000) 1.050 12.012 ( -1.228 0.000 0.000) 1.228 12.035 ( -15.072 0.000 0.000) 15.072 12.396 ( -3.914 0.000 0.000) 3.914 12.412 ( 3.806 0.000 0.000) 3.806 12.577 ( 0.874 0.000 0.000) 0.874 13.477 ( 10.822 0.000 0.000) 10.822 13.805 ( 5.658 0.000 0.000) 5.658 14.087 ( -6.304 0.000 0.000) 6.304 14.354 ( -6.501 0.000 0.000) 6.501 14.492 ( 6.844 0.000 0.000) 6.844 15.040 ( 1.452 0.000 0.000) 1.452 15.155 ( 5.688 0.000 0.000) 5.688 15.620 ( -0.395 0.000 0.000) 0.395 15.857 ( 0.373 0.000 0.000) 0.373 15.924 ( -0.105 0.000 0.000) 0.105 16.600 ( 3.215 0.000 0.000) 3.215 17.003 ( -4.619 0.000 0.000) 4.619 18.074 ( 1.390 0.000 0.000) 1.390 18.260 ( -2.311 0.000 0.000) 2.311 19.228 ( -2.169 0.000 0.000) 2.169 19.481 ( -6.408 0.000 0.000) 6.408 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 25.636 0.000 0.000) 25.636 2.251 ( 31.159 0.000 0.000) 31.159 2.353 ( 7.277 0.000 0.000) 7.277 2.624 ( -3.524 0.000 0.000) 3.524 2.677 ( -1.998 0.000 0.000) 1.998 2.995 ( 7.475 0.000 0.000) 7.475 3.181 ( 1.803 0.000 0.000) 1.803 3.264 ( 1.293 0.000 0.000) 1.293 3.361 ( 4.375 0.000 0.000) 4.375 3.513 ( 25.189 0.000 0.000) 25.189 3.542 ( -11.461 0.000 0.000) 11.461 3.679 ( -1.313 0.000 0.000) 1.313 3.689 ( 0.459 0.000 0.000) 0.459 4.048 ( -3.825 0.000 0.000) 3.825 4.091 ( 5.703 0.000 0.000) 5.703 4.189 ( 2.630 0.000 0.000) 2.630 4.446 ( 19.302 0.000 0.000) 19.302 4.562 ( -5.651 0.000 0.000) 5.651 4.684 ( -0.376 0.000 0.000) 0.376 4.766 ( 3.326 0.000 0.000) 3.326 4.772 ( 1.869 0.000 0.000) 1.869 4.838 ( 8.850 0.000 0.000) 8.850 4.891 ( 5.162 0.000 0.000) 5.162 5.157 ( 5.462 0.000 0.000) 5.462 5.180 ( 2.979 0.000 0.000) 2.979 5.322 ( -17.346 0.000 0.000) 17.346 5.798 ( 0.590 0.000 0.000) 0.590 5.920 ( -7.629 0.000 0.000) 7.629 6.387 ( -6.801 0.000 0.000) 6.801 6.517 ( 4.792 0.000 0.000) 4.792 6.655 ( 7.065 0.000 0.000) 7.065 6.914 ( -29.959 0.000 0.000) 29.959 7.048 ( -5.048 0.000 0.000) 5.048 7.245 ( -14.303 0.000 0.000) 14.303 7.536 ( 0.523 0.000 0.000) 0.523 7.587 ( 1.034 0.000 0.000) 1.034 7.825 ( 6.991 0.000 0.000) 6.991 8.012 ( 6.544 0.000 0.000) 6.544 8.053 ( 0.238 0.000 0.000) 0.238 8.196 ( -0.420 0.000 0.000) 0.420 8.203 ( 2.495 0.000 0.000) 2.495 8.315 ( -3.155 0.000 0.000) 3.155 8.418 ( 4.778 0.000 0.000) 4.778 8.546 ( -6.262 0.000 0.000) 6.262 8.588 ( -8.972 0.000 0.000) 8.972 8.911 ( -12.763 0.000 0.000) 12.763 9.255 ( 6.624 0.000 0.000) 6.624 9.430 ( 5.043 0.000 0.000) 5.043 9.550 ( 9.907 0.000 0.000) 9.907 9.592 ( 3.445 0.000 0.000) 3.445 9.735 ( -3.727 0.000 0.000) 3.727 9.805 ( -7.661 0.000 0.000) 7.661 9.923 ( -13.695 0.000 0.000) 13.695 9.934 ( -6.058 0.000 0.000) 6.058 10.190 ( 0.473 0.000 0.000) 0.473 10.210 ( -1.714 0.000 0.000) 1.714 10.592 ( 11.772 0.000 0.000) 11.772 10.796 ( -0.423 0.000 0.000) 0.423 11.002 ( 4.398 0.000 0.000) 4.398 11.003 ( 13.225 0.000 0.000) 13.225 11.220 ( -2.234 0.000 0.000) 2.234 11.677 ( -10.660 0.000 0.000) 10.660 11.755 ( 6.268 0.000 0.000) 6.268 11.778 ( -7.328 0.000 0.000) 7.328 11.964 ( 1.613 0.000 0.000) 1.613 12.299 ( -6.475 0.000 0.000) 6.475 12.506 ( 4.569 0.000 0.000) 4.569 12.585 ( -0.131 0.000 0.000) 0.131 13.649 ( 7.640 0.000 0.000) 7.640 13.940 ( 7.755 0.000 0.000) 7.755 13.948 ( -7.761 0.000 0.000) 7.761 14.227 ( -6.733 0.000 0.000) 6.733 14.646 ( 8.665 0.000 0.000) 8.665 14.961 ( -6.527 0.000 0.000) 6.527 15.336 ( 9.638 0.000 0.000) 9.638 15.588 ( -3.081 0.000 0.000) 3.081 15.872 ( 1.203 0.000 0.000) 1.203 15.918 ( -0.598 0.000 0.000) 0.598 16.678 ( 4.811 0.000 0.000) 4.811 16.899 ( -5.856 0.000 0.000) 5.856 18.107 ( 2.004 0.000 0.000) 2.004 18.208 ( -2.927 0.000 0.000) 2.927 19.209 ( 0.523 0.000 0.000) 0.523 19.354 ( -6.241 0.000 0.000) 6.241 ======================= Grid point 4 (5/45) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -11.480 0.000 0.000) 11.480 2.377 ( 11.480 0.000 0.000) 11.480 2.517 ( -0.869 0.000 0.000) 0.869 2.517 ( 0.869 0.000 0.000) 0.869 2.928 ( -24.553 0.000 0.000) 24.553 2.928 ( 24.553 0.000 0.000) 24.553 3.147 ( -7.159 0.000 0.000) 7.159 3.147 ( 7.159 0.000 0.000) 7.159 3.437 ( -4.201 0.000 0.000) 4.201 3.437 ( 4.201 0.000 0.000) 4.201 3.602 ( -6.601 0.000 0.000) 6.601 3.602 ( 6.601 0.000 0.000) 6.601 4.010 ( -6.154 0.000 0.000) 6.154 4.010 ( 6.154 0.000 0.000) 6.154 4.190 ( -3.322 0.000 0.000) 3.322 4.190 ( 3.322 0.000 0.000) 3.322 4.554 ( -7.254 0.000 0.000) 7.254 4.554 ( 7.254 0.000 0.000) 7.254 4.753 ( -4.044 0.000 0.000) 4.044 4.753 ( 4.044 0.000 0.000) 4.044 4.886 ( -13.651 0.000 0.000) 13.651 4.886 ( 13.651 0.000 0.000) 13.651 5.014 ( -2.423 0.000 0.000) 2.423 5.014 ( 2.423 0.000 0.000) 2.423 5.217 ( -3.062 0.000 0.000) 3.062 5.217 ( 3.062 0.000 0.000) 3.062 5.802 ( -3.110 0.000 0.000) 3.110 5.802 ( 3.110 0.000 0.000) 3.110 6.438 ( -15.028 0.000 0.000) 15.028 6.438 ( 15.028 0.000 0.000) 15.028 6.700 ( -6.360 0.000 0.000) 6.360 6.700 ( 6.360 0.000 0.000) 6.360 7.004 ( -4.398 0.000 0.000) 4.398 7.004 ( 4.398 0.000 0.000) 4.398 7.574 ( -1.794 0.000 0.000) 1.794 7.574 ( 1.794 0.000 0.000) 1.794 7.959 ( -5.654 0.000 0.000) 5.654 7.959 ( 5.654 0.000 0.000) 5.654 8.185 ( -2.865 0.000 0.000) 2.865 8.185 ( 2.865 0.000 0.000) 2.865 8.253 ( -3.927 0.000 0.000) 3.927 8.253 ( 3.927 0.000 0.000) 3.927 8.464 ( -1.209 0.000 0.000) 1.209 8.464 ( 1.209 0.000 0.000) 1.209 8.616 ( -14.024 0.000 0.000) 14.024 8.616 ( 14.024 0.000 0.000) 14.024 9.464 ( -9.219 0.000 0.000) 9.219 9.464 ( 9.219 0.000 0.000) 9.219 9.579 ( -0.954 0.000 0.000) 0.954 9.579 ( 0.954 0.000 0.000) 0.954 9.752 ( -0.030 0.000 0.000) 0.030 9.752 ( 0.030 0.000 0.000) 0.030 9.786 ( -6.429 0.000 0.000) 6.429 9.786 ( 6.429 0.000 0.000) 6.429 10.200 ( -0.395 0.000 0.000) 0.395 10.200 ( 0.395 0.000 0.000) 0.395 10.758 ( -4.711 0.000 0.000) 4.711 10.758 ( 4.711 0.000 0.000) 4.711 11.083 ( -3.308 0.000 0.000) 3.308 11.083 ( 3.308 0.000 0.000) 3.308 11.381 ( -16.271 0.000 0.000) 16.271 11.381 ( 16.271 0.000 0.000) 16.271 11.744 ( -1.772 0.000 0.000) 1.772 11.744 ( 1.772 0.000 0.000) 1.772 12.131 ( -10.593 0.000 0.000) 10.593 12.131 ( 10.593 0.000 0.000) 10.593 12.568 ( -1.846 0.000 0.000) 1.846 12.568 ( 1.846 0.000 0.000) 1.846 13.796 ( -7.747 0.000 0.000) 7.747 13.796 ( 7.747 0.000 0.000) 7.747 14.090 ( -7.437 0.000 0.000) 7.437 14.090 ( 7.437 0.000 0.000) 7.437 14.814 ( -8.366 0.000 0.000) 8.366 14.814 ( 8.366 0.000 0.000) 8.366 15.495 ( -6.547 0.000 0.000) 6.547 15.495 ( 6.547 0.000 0.000) 6.547 15.899 ( -1.345 0.000 0.000) 1.345 15.899 ( 1.345 0.000 0.000) 1.345 16.783 ( -5.884 0.000 0.000) 5.884 16.783 ( 5.884 0.000 0.000) 5.884 18.153 ( -2.678 0.000 0.000) 2.678 18.153 ( 2.678 0.000 0.000) 2.678 19.253 ( -3.935 0.000 0.000) 3.935 19.253 ( 3.935 0.000 0.000) 3.935 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 21.421 21.421 0.000) 30.294 1.019 ( 24.677 24.677 0.000) 34.899 1.821 ( 43.435 43.435 0.000) 61.426 2.130 ( 9.961 9.961 0.000) 14.087 2.749 ( 0.509 0.509 0.000) 0.720 2.835 ( 0.174 0.174 0.000) 0.246 2.953 ( 2.905 2.905 0.000) 4.109 2.954 ( 5.235 5.235 0.000) 7.404 3.111 ( 6.764 6.764 0.000) 9.566 3.220 ( 3.968 3.968 0.000) 5.611 3.504 ( -4.230 -4.230 0.000) 5.982 3.771 ( 8.672 8.672 0.000) 12.264 3.818 ( 3.683 3.683 0.000) 5.208 4.056 ( -3.400 -3.400 0.000) 4.809 4.089 ( -3.139 -3.139 0.000) 4.439 4.219 ( 1.183 1.183 0.000) 1.673 4.329 ( -3.390 -3.390 0.000) 4.794 4.487 ( 3.004 3.004 0.000) 4.248 4.524 ( 1.726 1.726 0.000) 2.442 4.659 ( 6.781 6.781 0.000) 9.590 4.687 ( -0.391 -0.391 0.000) 0.553 4.811 ( -2.356 -2.356 0.000) 3.332 4.868 ( 3.526 3.526 0.000) 4.986 4.950 ( 3.050 3.050 0.000) 4.314 4.989 ( 2.793 2.793 0.000) 3.950 5.538 ( 2.145 2.145 0.000) 3.033 5.958 ( -9.447 -9.447 0.000) 13.360 6.157 ( -3.301 -3.301 0.000) 4.668 6.427 ( -1.697 -1.697 0.000) 2.400 6.576 ( -1.668 -1.668 0.000) 2.359 6.671 ( 1.486 1.486 0.000) 2.101 7.113 ( 7.548 7.548 0.000) 10.675 7.169 ( -6.618 -6.618 0.000) 9.360 7.561 ( -2.572 -2.572 0.000) 3.638 7.561 ( -1.515 -1.515 0.000) 2.143 7.825 ( 0.248 0.248 0.000) 0.351 7.924 ( -6.786 -6.786 0.000) 9.597 8.025 ( -7.724 -7.724 0.000) 10.923 8.138 ( -3.546 -3.546 0.000) 5.015 8.212 ( -5.226 -5.226 0.000) 7.391 8.222 ( -5.403 -5.403 0.000) 7.641 8.364 ( 1.331 1.331 0.000) 1.882 8.369 ( -4.441 -4.441 0.000) 6.281 8.821 ( -0.225 -0.225 0.000) 0.318 8.945 ( -0.913 -0.913 0.000) 1.291 8.981 ( -0.328 -0.328 0.000) 0.463 9.137 ( 1.596 1.596 0.000) 2.258 9.171 ( 2.765 2.765 0.000) 3.910 9.327 ( 4.075 4.075 0.000) 5.763 9.542 ( 1.238 1.238 0.000) 1.751 9.579 ( 5.699 5.699 0.000) 8.060 9.906 ( 0.414 0.414 0.000) 0.585 10.007 ( 3.291 3.291 0.000) 4.654 10.173 ( -0.830 -0.830 0.000) 1.173 10.175 ( 0.150 0.150 0.000) 0.212 10.319 ( -7.043 -7.043 0.000) 9.960 10.601 ( -0.342 -0.342 0.000) 0.483 10.778 ( -0.411 -0.411 0.000) 0.581 10.789 ( -5.185 -5.185 0.000) 7.332 10.954 ( -1.398 -1.398 0.000) 1.978 11.289 ( -1.596 -1.596 0.000) 2.257 11.444 ( -1.055 -1.055 0.000) 1.493 11.667 ( 2.834 2.834 0.000) 4.008 11.842 ( 0.418 0.418 0.000) 0.591 12.293 ( -4.662 -4.662 0.000) 6.592 12.301 ( -3.643 -3.643 0.000) 5.152 12.617 ( 9.611 9.611 0.000) 13.592 12.750 ( -1.071 -1.071 0.000) 1.515 13.147 ( 5.270 5.270 0.000) 7.453 13.590 ( -4.257 -4.257 0.000) 6.020 14.225 ( 2.503 2.503 0.000) 3.540 14.420 ( 3.109 3.109 0.000) 4.397 14.688 ( -0.049 -0.049 0.000) 0.070 14.775 ( 4.625 4.625 0.000) 6.540 15.144 ( -1.861 -1.861 0.000) 2.631 15.573 ( -2.840 -2.840 0.000) 4.016 15.894 ( 1.826 1.826 0.000) 2.582 15.933 ( 1.003 1.003 0.000) 1.419 16.559 ( 0.962 0.962 0.000) 1.361 17.053 ( -2.479 -2.479 0.000) 3.506 18.054 ( 0.489 0.489 0.000) 0.691 18.287 ( -0.866 -0.866 0.000) 1.224 19.275 ( -1.338 -1.338 0.000) 1.892 19.535 ( -4.452 -4.452 0.000) 6.296 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 33.948 -0.691 0.000) 33.955 1.553 ( 28.799 11.732 0.000) 31.097 2.343 ( 11.991 13.451 0.000) 18.020 2.523 ( 14.286 8.990 0.000) 16.880 2.840 ( 2.039 0.447 0.000) 2.087 2.914 ( 7.743 12.707 0.000) 14.880 2.962 ( 18.990 12.583 0.000) 22.780 3.142 ( 9.306 1.356 0.000) 9.404 3.254 ( 6.480 2.580 0.000) 6.975 3.294 ( 3.375 4.315 0.000) 5.478 3.466 ( 0.328 -8.857 0.000) 8.863 3.840 ( -5.481 1.352 0.000) 5.645 3.926 ( -1.411 7.498 0.000) 7.629 3.989 ( -1.608 -2.072 0.000) 2.623 4.079 ( 11.912 7.307 0.000) 13.974 4.230 ( -5.724 1.734 0.000) 5.980 4.260 ( 3.592 1.777 0.000) 4.007 4.557 ( 3.149 -0.237 0.000) 3.158 4.614 ( 7.304 0.990 0.000) 7.371 4.684 ( 0.909 1.569 0.000) 1.813 4.757 ( 0.822 -0.953 0.000) 1.259 4.822 ( 4.726 2.164 0.000) 5.198 4.896 ( 0.262 8.416 0.000) 8.420 5.034 ( 5.623 3.581 0.000) 6.667 5.101 ( 8.101 2.354 0.000) 8.436 5.591 ( -0.630 1.080 0.000) 1.250 5.765 ( -7.549 -5.388 0.000) 9.275 6.060 ( -7.978 -1.053 0.000) 8.047 6.348 ( -1.210 -3.102 0.000) 3.330 6.558 ( -3.214 -3.316 0.000) 4.618 6.687 ( -2.245 2.421 0.000) 3.301 7.041 ( -6.339 -9.165 0.000) 11.144 7.170 ( 2.540 -2.581 0.000) 3.621 7.508 ( -1.160 -2.905 0.000) 3.128 7.604 ( -10.220 3.509 0.000) 10.806 7.677 ( -13.057 -6.439 0.000) 14.559 7.734 ( -8.003 3.633 0.000) 8.789 7.899 ( 5.084 -2.447 0.000) 5.642 8.007 ( -8.464 -11.578 0.000) 14.342 8.133 ( 2.387 -5.185 0.000) 5.708 8.202 ( -4.206 3.391 0.000) 5.403 8.263 ( -3.914 -3.343 0.000) 5.147 8.463 ( 4.907 4.527 0.000) 6.676 8.787 ( -3.333 7.227 0.000) 7.959 8.826 ( -6.402 4.835 0.000) 8.023 9.022 ( 0.041 -1.260 0.000) 1.260 9.143 ( -0.515 -1.539 0.000) 1.623 9.255 ( 7.628 -6.063 0.000) 9.744 9.397 ( -1.766 -6.631 0.000) 6.862 9.557 ( 5.798 7.489 0.000) 9.472 9.685 ( 0.340 -2.802 0.000) 2.823 9.950 ( -5.175 -4.011 0.000) 6.548 9.997 ( -0.552 0.976 0.000) 1.121 10.089 ( 2.024 -2.619 0.000) 3.310 10.150 ( -3.990 0.823 0.000) 4.074 10.334 ( 6.596 -1.654 0.000) 6.801 10.480 ( -12.910 4.931 0.000) 13.820 10.700 ( -1.620 -6.263 0.000) 6.469 10.838 ( 7.434 3.360 0.000) 8.158 10.985 ( 3.559 2.802 0.000) 4.530 11.277 ( 0.987 -7.112 0.000) 7.180 11.388 ( -2.410 -1.977 0.000) 3.117 11.730 ( 0.099 -5.073 0.000) 5.074 11.902 ( 4.657 -10.597 0.000) 11.575 12.143 ( -11.496 7.096 0.000) 13.509 12.188 ( -7.710 -2.581 0.000) 8.131 12.660 ( -0.140 9.294 0.000) 9.296 12.772 ( 5.895 14.943 0.000) 16.063 13.377 ( 11.662 -8.345 0.000) 14.340 13.569 ( 1.130 -10.930 0.000) 10.988 14.265 ( 1.333 9.893 0.000) 9.983 14.509 ( 3.362 4.045 0.000) 5.260 14.528 ( -5.989 11.328 0.000) 12.813 14.975 ( 6.578 -6.589 0.000) 9.311 15.109 ( 0.545 -3.079 0.000) 3.127 15.516 ( -2.998 -8.441 0.000) 8.958 15.920 ( 1.201 4.206 0.000) 4.374 15.956 ( 1.019 2.824 0.000) 3.002 16.595 ( 2.695 -0.241 0.000) 2.705 16.979 ( -4.885 -2.583 0.000) 5.526 18.074 ( 1.516 0.266 0.000) 1.539 18.261 ( -1.814 -0.123 0.000) 1.818 19.228 ( -2.704 -0.466 0.000) 2.744 19.431 ( -5.984 -4.669 0.000) 7.590 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 21.971 0.011 0.000) 21.971 2.148 ( 30.227 -1.757 0.000) 30.278 2.504 ( -2.448 1.910 0.000) 3.105 2.583 ( 5.876 10.590 0.000) 12.111 2.843 ( -2.303 7.326 0.000) 7.679 2.942 ( 2.283 -4.432 0.000) 4.986 3.248 ( 0.584 3.461 0.000) 3.510 3.310 ( 3.924 4.215 0.000) 5.759 3.369 ( 1.678 -0.467 0.000) 1.742 3.448 ( 0.534 -3.357 0.000) 3.399 3.605 ( 2.863 7.114 0.000) 7.669 3.655 ( 2.748 -0.636 0.000) 2.821 3.841 ( 7.044 12.184 0.000) 14.074 4.073 ( 4.952 1.664 0.000) 5.224 4.154 ( -1.049 8.059 0.000) 8.127 4.249 ( 1.800 3.837 0.000) 4.238 4.447 ( 12.355 0.309 0.000) 12.359 4.592 ( 4.008 3.483 0.000) 5.310 4.693 ( 4.079 0.347 0.000) 4.094 4.741 ( -2.037 0.782 0.000) 2.182 4.856 ( 1.185 3.943 0.000) 4.117 4.882 ( 9.028 5.844 0.000) 10.755 4.930 ( 6.845 4.261 0.000) 8.063 5.179 ( 6.698 2.790 0.000) 7.256 5.233 ( 4.137 4.696 0.000) 6.259 5.366 ( -16.671 4.089 0.000) 17.166 5.754 ( -0.012 -3.934 0.000) 3.934 5.893 ( -8.099 -2.152 0.000) 8.380 6.324 ( -4.869 -6.194 0.000) 7.878 6.493 ( 6.948 -0.676 0.000) 6.981 6.728 ( 3.242 3.997 0.000) 5.146 6.808 ( -17.164 -4.630 0.000) 17.778 7.184 ( -14.822 -0.689 0.000) 14.838 7.245 ( -7.002 8.581 0.000) 11.075 7.434 ( -0.124 -7.170 0.000) 7.171 7.565 ( -1.282 -5.930 0.000) 6.067 7.744 ( 0.913 -5.073 0.000) 5.154 7.854 ( -6.542 -14.700 0.000) 16.090 8.034 ( 6.618 -0.841 0.000) 6.671 8.127 ( -1.174 -2.653 0.000) 2.901 8.169 ( -1.353 -3.202 0.000) 3.476 8.261 ( 4.854 -2.078 0.000) 5.280 8.527 ( 1.803 7.594 0.000) 7.805 8.628 ( -8.828 3.863 0.000) 9.636 8.764 ( -2.903 13.095 0.000) 13.413 8.936 ( -10.089 2.373 0.000) 10.364 9.199 ( 7.466 -5.221 0.000) 9.110 9.361 ( 3.276 -7.275 0.000) 7.979 9.427 ( 6.840 -8.955 0.000) 11.268 9.611 ( -2.245 -0.882 0.000) 2.412 9.704 ( 1.737 -0.394 0.000) 1.781 9.770 ( -7.480 -2.222 0.000) 7.803 9.995 ( -8.489 3.883 0.000) 9.335 10.033 ( -2.598 8.069 0.000) 8.477 10.157 ( 2.902 -2.068 0.000) 3.564 10.260 ( -6.591 4.375 0.000) 7.911 10.485 ( 7.983 -7.819 0.000) 11.174 10.690 ( -0.926 -9.155 0.000) 9.201 11.046 ( 10.219 2.717 0.000) 10.574 11.078 ( 7.968 5.081 0.000) 9.450 11.256 ( -1.699 2.486 0.000) 3.011 11.420 ( 4.306 -15.321 0.000) 15.914 11.679 ( -4.896 -10.049 0.000) 11.178 11.814 ( -16.204 2.851 0.000) 16.453 11.996 ( 0.890 -14.739 0.000) 14.766 12.083 ( -3.183 5.552 0.000) 6.400 12.731 ( 5.385 14.596 0.000) 15.558 12.840 ( 1.124 17.755 0.000) 17.791 13.538 ( 5.413 -8.750 0.000) 10.289 13.611 ( 2.179 -14.349 0.000) 14.514 14.274 ( 0.019 14.875 0.000) 14.875 14.376 ( -6.070 12.553 0.000) 13.943 14.655 ( 7.983 1.064 0.000) 8.054 14.944 ( -5.767 -1.754 0.000) 6.028 15.233 ( 8.241 -9.000 0.000) 12.203 15.456 ( -3.463 -11.151 0.000) 11.676 15.943 ( 1.067 4.904 0.000) 5.019 15.967 ( 0.117 4.019 0.000) 4.020 16.663 ( 4.322 -1.314 0.000) 4.517 16.872 ( -5.850 -2.702 0.000) 6.444 18.111 ( 2.305 0.564 0.000) 2.373 18.217 ( -2.649 0.659 0.000) 2.730 19.195 ( -0.309 -1.515 0.000) 1.546 19.314 ( -5.698 -3.904 0.000) 6.907 ======================= Grid point 13 (9/45) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -12.956 -2.414 0.000) 13.179 2.333 ( 12.956 -2.414 0.000) 13.179 2.593 ( -12.351 5.406 0.000) 13.483 2.593 ( 12.351 5.406 0.000) 13.483 2.886 ( -9.012 -1.937 0.000) 9.218 2.886 ( 9.012 -1.937 0.000) 9.218 3.244 ( -1.461 6.616 0.000) 6.775 3.244 ( 1.461 6.616 0.000) 6.775 3.446 ( -5.636 1.075 0.000) 5.738 3.446 ( 5.636 1.075 0.000) 5.738 3.575 ( -7.212 -1.043 0.000) 7.287 3.575 ( 7.212 -1.043 0.000) 7.287 4.118 ( -2.494 6.285 0.000) 6.762 4.118 ( 2.494 6.285 0.000) 6.762 4.200 ( -6.688 4.141 0.000) 7.866 4.200 ( 6.688 4.141 0.000) 7.866 4.598 ( -8.040 3.268 0.000) 8.678 4.598 ( 8.040 3.268 0.000) 8.678 4.763 ( -3.403 2.604 0.000) 4.285 4.763 ( 3.403 2.604 0.000) 4.285 4.912 ( -14.508 2.252 0.000) 14.682 4.912 ( 14.508 2.252 0.000) 14.682 5.107 ( -9.248 8.108 0.000) 12.299 5.107 ( 9.248 8.108 0.000) 12.299 5.244 ( -2.355 3.380 0.000) 4.119 5.244 ( 2.355 3.380 0.000) 4.119 5.764 ( -3.943 -3.575 0.000) 5.323 5.764 ( 3.943 -3.575 0.000) 5.323 6.405 ( -14.728 -2.677 0.000) 14.970 6.405 ( 14.728 -2.677 0.000) 14.970 6.728 ( -9.377 2.140 0.000) 9.618 6.728 ( 9.377 2.140 0.000) 9.618 7.056 ( -4.960 4.947 0.000) 7.006 7.056 ( 4.960 4.947 0.000) 7.006 7.527 ( -4.186 -5.317 0.000) 6.767 7.527 ( 4.186 -5.317 0.000) 6.767 7.764 ( -2.620 -15.096 0.000) 15.322 7.764 ( 2.620 -15.096 0.000) 15.322 8.090 ( -1.874 -3.079 0.000) 3.604 8.090 ( 1.874 -3.079 0.000) 3.604 8.264 ( -6.529 -2.846 0.000) 7.122 8.264 ( 6.529 -2.846 0.000) 7.122 8.542 ( -1.790 3.596 0.000) 4.016 8.542 ( 1.790 3.596 0.000) 4.016 8.758 ( -4.675 12.571 0.000) 13.412 8.758 ( 4.675 12.571 0.000) 13.412 9.359 ( -5.499 -8.832 0.000) 10.405 9.359 ( 5.499 -8.832 0.000) 10.405 9.575 ( -5.263 -5.844 0.000) 7.864 9.575 ( 5.263 -5.844 0.000) 7.864 9.648 ( -4.247 0.320 0.000) 4.259 9.648 ( 4.247 0.320 0.000) 4.259 9.960 ( -4.473 10.261 0.000) 11.194 9.960 ( 4.473 10.261 0.000) 11.194 10.195 ( -1.641 -0.264 0.000) 1.662 10.195 ( 1.641 -0.264 0.000) 1.662 10.625 ( -5.859 -10.398 0.000) 11.935 10.625 ( 5.859 -10.398 0.000) 11.935 11.148 ( -3.380 3.086 0.000) 4.577 11.148 ( 3.380 3.086 0.000) 4.577 11.409 ( -13.140 1.463 0.000) 13.222 11.409 ( 13.140 1.463 0.000) 13.222 11.586 ( -3.873 -12.735 0.000) 13.311 11.586 ( 3.873 -12.735 0.000) 13.311 12.032 ( -2.562 -4.128 0.000) 4.859 12.032 ( 2.562 -4.128 0.000) 4.859 12.819 ( -3.082 18.009 0.000) 18.271 12.819 ( 3.082 18.009 0.000) 18.271 13.613 ( -2.194 -11.925 0.000) 12.125 13.613 ( 2.194 -11.925 0.000) 12.125 14.293 ( -2.474 14.167 0.000) 14.381 14.293 ( 2.474 14.167 0.000) 14.381 14.810 ( -7.693 -0.329 0.000) 7.700 14.810 ( 7.693 -0.329 0.000) 7.700 15.370 ( -5.657 -10.905 0.000) 12.286 15.370 ( 5.657 -10.905 0.000) 12.286 15.961 ( -0.724 4.695 0.000) 4.750 15.961 ( 0.724 4.695 0.000) 4.750 16.760 ( -5.523 -2.232 0.000) 5.957 16.760 ( 5.523 -2.232 0.000) 5.957 18.162 ( -2.838 0.887 0.000) 2.973 18.162 ( 2.838 0.887 0.000) 2.973 19.224 ( -3.279 -2.848 0.000) 4.343 19.224 ( 3.279 -2.848 0.000) 4.343 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 18.477 18.477 0.000) 26.131 1.851 ( 17.557 17.557 0.000) 24.830 2.603 ( 12.501 12.501 0.000) 17.679 2.615 ( 1.372 1.372 0.000) 1.940 2.794 ( -1.897 -1.897 0.000) 2.682 3.071 ( 2.639 2.639 0.000) 3.732 3.182 ( 4.219 4.219 0.000) 5.967 3.298 ( 2.210 2.210 0.000) 3.126 3.348 ( -1.123 -1.123 0.000) 1.589 3.380 ( 4.571 4.571 0.000) 6.465 3.445 ( 22.393 22.393 0.000) 31.668 3.874 ( -4.159 -4.159 0.000) 5.881 3.932 ( 2.051 2.051 0.000) 2.901 4.068 ( 5.721 5.721 0.000) 8.091 4.240 ( 10.478 10.478 0.000) 14.818 4.275 ( 2.894 2.894 0.000) 4.093 4.284 ( 1.744 1.744 0.000) 2.466 4.602 ( 2.300 2.300 0.000) 3.252 4.651 ( 5.216 5.216 0.000) 7.377 4.736 ( 0.575 0.575 0.000) 0.813 4.781 ( 8.218 8.218 0.000) 11.622 4.890 ( 3.891 3.891 0.000) 5.503 5.007 ( 2.566 2.566 0.000) 3.628 5.160 ( 6.430 6.430 0.000) 9.093 5.182 ( 8.274 8.274 0.000) 11.701 5.584 ( -4.860 -4.860 0.000) 6.873 5.688 ( -0.207 -0.207 0.000) 0.293 6.038 ( -2.125 -2.125 0.000) 3.005 6.209 ( -8.842 -8.842 0.000) 12.505 6.519 ( -0.660 -0.660 0.000) 0.934 6.713 ( -2.346 -2.346 0.000) 3.318 6.894 ( -2.958 -2.958 0.000) 4.183 7.093 ( -4.095 -4.095 0.000) 5.792 7.404 ( -5.696 -5.696 0.000) 8.056 7.523 ( -12.234 -12.234 0.000) 17.302 7.622 ( -9.241 -9.241 0.000) 13.069 7.714 ( 1.658 1.658 0.000) 2.344 7.876 ( -0.799 -0.799 0.000) 1.130 7.887 ( 0.913 0.913 0.000) 1.292 8.039 ( -2.135 -2.135 0.000) 3.020 8.189 ( -3.787 -3.787 0.000) 5.355 8.266 ( -1.113 -1.113 0.000) 1.574 8.548 ( 5.536 5.536 0.000) 7.828 8.848 ( -4.432 -4.432 0.000) 6.267 8.878 ( -1.115 -1.115 0.000) 1.577 8.989 ( 3.941 3.941 0.000) 5.574 9.149 ( -1.048 -1.048 0.000) 1.483 9.165 ( -3.433 -3.433 0.000) 4.855 9.253 ( -4.558 -4.558 0.000) 6.445 9.635 ( 2.763 2.763 0.000) 3.907 9.693 ( -2.246 -2.246 0.000) 3.176 9.814 ( -5.266 -5.266 0.000) 7.447 10.036 ( 2.848 2.848 0.000) 4.027 10.050 ( 1.128 1.128 0.000) 1.595 10.203 ( 0.307 0.307 0.000) 0.434 10.305 ( -0.419 -0.419 0.000) 0.593 10.489 ( -4.529 -4.529 0.000) 6.406 10.608 ( -3.125 -3.125 0.000) 4.419 10.927 ( 5.798 5.798 0.000) 8.199 11.053 ( 2.944 2.944 0.000) 4.164 11.130 ( -2.457 -2.457 0.000) 3.475 11.390 ( -1.563 -1.563 0.000) 2.210 11.578 ( -8.754 -8.754 0.000) 12.380 11.780 ( -0.130 -0.130 0.000) 0.183 12.102 ( -8.962 -8.962 0.000) 12.674 12.203 ( -1.943 -1.943 0.000) 2.748 12.846 ( 10.390 10.390 0.000) 14.693 12.981 ( 6.981 6.981 0.000) 9.873 13.336 ( 4.645 4.645 0.000) 6.570 13.435 ( -4.129 -4.129 0.000) 5.840 14.438 ( 7.397 7.397 0.000) 10.461 14.580 ( 4.683 4.683 0.000) 6.623 14.697 ( 0.552 0.552 0.000) 0.781 14.871 ( 0.011 0.011 0.000) 0.015 15.055 ( -2.399 -2.399 0.000) 3.392 15.344 ( -8.395 -8.395 0.000) 11.873 15.985 ( 2.522 2.522 0.000) 3.566 16.010 ( 2.321 2.321 0.000) 3.283 16.601 ( 1.044 1.044 0.000) 1.476 16.904 ( -4.875 -4.875 0.000) 6.894 18.092 ( 1.543 1.543 0.000) 2.181 18.252 ( -0.843 -0.843 0.000) 1.193 19.197 ( -2.585 -2.585 0.000) 3.655 19.324 ( -5.853 -5.853 0.000) 8.278 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 18.988 5.739 0.000) 19.836 2.215 ( 19.814 6.936 0.000) 20.993 2.548 ( -6.454 3.610 0.000) 7.395 2.772 ( 3.021 -4.697 0.000) 5.584 2.848 ( 6.238 7.583 0.000) 9.820 3.009 ( -7.237 7.716 0.000) 10.579 3.260 ( 2.011 -1.978 0.000) 2.821 3.299 ( -0.288 -3.553 0.000) 3.565 3.405 ( 5.979 5.139 0.000) 7.884 3.462 ( 4.829 1.967 0.000) 5.214 3.683 ( -2.785 2.986 0.000) 4.083 3.723 ( -8.548 4.156 0.000) 9.505 3.982 ( 8.920 2.210 0.000) 9.190 4.250 ( -1.904 3.449 0.000) 3.940 4.300 ( 2.607 4.103 0.000) 4.861 4.322 ( 10.507 15.454 0.000) 18.687 4.507 ( 10.283 5.978 0.000) 11.894 4.646 ( 4.988 1.483 0.000) 5.204 4.748 ( 4.377 5.507 0.000) 7.035 4.779 ( 3.810 4.382 0.000) 5.807 4.960 ( 1.486 5.418 0.000) 5.618 4.993 ( 7.782 4.417 0.000) 8.948 5.072 ( 8.383 11.040 0.000) 13.862 5.277 ( 5.612 6.340 0.000) 8.467 5.314 ( 1.418 2.342 0.000) 2.737 5.464 ( -4.525 5.973 0.000) 7.494 5.669 ( -2.411 -4.375 0.000) 4.995 5.886 ( -11.145 2.676 0.000) 11.462 6.178 ( 3.667 -7.567 0.000) 8.409 6.502 ( 2.356 1.001 0.000) 2.560 6.649 ( -6.309 -8.391 0.000) 10.498 6.867 ( 0.168 6.042 0.000) 6.044 7.058 ( -2.108 -8.040 0.000) 8.312 7.282 ( -3.230 -6.666 0.000) 7.407 7.378 ( 1.125 -9.221 0.000) 9.289 7.498 ( -5.609 -13.724 0.000) 14.826 7.532 ( -16.658 13.838 0.000) 21.656 7.772 ( -6.328 1.577 0.000) 6.522 8.013 ( 3.866 -1.544 0.000) 4.163 8.073 ( 4.135 -5.603 0.000) 6.964 8.114 ( -4.302 -3.096 0.000) 5.300 8.205 ( -0.240 -0.734 0.000) 0.772 8.630 ( -1.882 1.992 0.000) 2.741 8.700 ( -7.946 1.840 0.000) 8.157 8.852 ( 2.168 -5.241 0.000) 5.671 8.997 ( -2.889 -0.643 0.000) 2.959 9.135 ( 2.660 1.972 0.000) 3.311 9.205 ( 0.691 -7.960 0.000) 7.990 9.241 ( 5.518 -5.674 0.000) 7.915 9.553 ( -8.000 -8.641 0.000) 11.776 9.683 ( 1.057 2.610 0.000) 2.816 9.806 ( -0.931 4.590 0.000) 4.683 10.020 ( 0.692 -2.432 0.000) 2.528 10.145 ( 1.587 0.961 0.000) 1.856 10.174 ( 0.436 5.471 0.000) 5.488 10.292 ( -1.564 -2.727 0.000) 3.144 10.410 ( -2.227 -0.684 0.000) 2.330 10.528 ( -4.425 -2.983 0.000) 5.337 11.041 ( 5.183 -4.953 0.000) 7.169 11.096 ( 1.582 -4.951 0.000) 5.198 11.217 ( 10.265 1.944 0.000) 10.447 11.328 ( -3.297 0.478 0.000) 3.331 11.442 ( -5.726 -11.660 0.000) 12.990 11.824 ( -16.738 -3.029 0.000) 17.010 11.857 ( 6.515 -0.138 0.000) 6.516 12.137 ( -5.019 0.759 0.000) 5.076 13.028 ( 6.747 13.129 0.000) 14.761 13.083 ( 3.712 6.116 0.000) 7.154 13.403 ( 1.124 -6.379 0.000) 6.477 13.440 ( 3.817 0.908 0.000) 3.923 14.529 ( 1.905 11.326 0.000) 11.485 14.610 ( -4.856 9.966 0.000) 11.086 14.691 ( 5.938 2.542 0.000) 6.459 14.891 ( -2.263 -3.819 0.000) 4.439 15.056 ( 3.360 -7.717 0.000) 8.417 15.215 ( -4.865 -12.721 0.000) 13.619 16.022 ( 1.406 3.188 0.000) 3.485 16.040 ( 0.715 2.986 0.000) 3.070 16.638 ( 2.759 -1.028 0.000) 2.944 16.802 ( -5.321 -4.253 0.000) 6.812 18.132 ( 2.480 1.496 0.000) 2.896 18.226 ( -1.799 0.235 0.000) 1.815 19.150 ( -1.640 -3.015 0.000) 3.432 19.218 ( -4.752 -5.493 0.000) 7.263 ======================= Grid point 22 (12/45) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( -10.641 1.550 0.000) 10.753 2.322 ( 10.641 1.550 0.000) 10.753 2.652 ( -15.997 -0.250 0.000) 15.999 2.652 ( 15.997 -0.250 0.000) 15.999 2.915 ( -1.256 5.070 0.000) 5.223 2.915 ( 1.256 5.070 0.000) 5.223 3.288 ( -1.269 -1.462 0.000) 1.936 3.288 ( 1.269 -1.462 0.000) 1.936 3.540 ( -7.775 8.012 0.000) 11.165 3.540 ( 7.775 8.012 0.000) 11.165 3.575 ( -6.900 0.299 0.000) 6.906 3.575 ( 6.900 0.299 0.000) 6.906 4.163 ( -7.123 1.973 0.000) 7.392 4.163 ( 7.123 1.973 0.000) 7.392 4.362 ( -3.291 7.241 0.000) 7.954 4.362 ( 3.291 7.241 0.000) 7.954 4.650 ( -4.740 2.299 0.000) 5.268 4.650 ( 4.740 2.299 0.000) 5.268 4.879 ( -7.281 8.252 0.000) 11.005 4.879 ( 7.281 8.252 0.000) 11.005 4.992 ( -12.913 6.223 0.000) 14.334 4.992 ( 12.913 6.223 0.000) 14.334 5.208 ( -10.253 2.643 0.000) 10.589 5.208 ( 10.253 2.643 0.000) 10.589 5.400 ( -4.084 9.930 0.000) 10.737 5.400 ( 4.084 9.930 0.000) 10.737 5.699 ( -6.491 -1.235 0.000) 6.607 5.699 ( 6.491 -1.235 0.000) 6.607 6.353 ( -14.094 -2.686 0.000) 14.347 6.353 ( 14.094 -2.686 0.000) 14.347 6.737 ( -12.253 -2.645 0.000) 12.535 6.737 ( 12.253 -2.645 0.000) 12.535 7.173 ( -14.750 6.448 0.000) 16.098 7.173 ( 14.750 6.448 0.000) 16.098 7.352 ( -5.492 -10.930 0.000) 12.233 7.352 ( 5.492 -10.930 0.000) 12.233 7.574 ( -11.739 -2.307 0.000) 11.963 7.574 ( 11.739 -2.307 0.000) 11.963 8.044 ( -1.821 -2.248 0.000) 2.894 8.044 ( 1.821 -2.248 0.000) 2.894 8.190 ( -4.956 -4.098 0.000) 6.430 8.190 ( 4.956 -4.098 0.000) 6.430 8.588 ( -3.035 1.248 0.000) 3.282 8.588 ( 3.035 1.248 0.000) 3.282 8.929 ( -4.078 0.190 0.000) 4.083 8.929 ( 4.078 0.190 0.000) 4.083 9.200 ( -2.398 -3.964 0.000) 4.633 9.200 ( 2.398 -3.964 0.000) 4.633 9.386 ( -9.125 -11.051 0.000) 14.332 9.386 ( 9.125 -11.051 0.000) 14.332 9.724 ( -4.242 5.128 0.000) 6.655 9.724 ( 4.242 5.128 0.000) 6.655 10.100 ( -4.541 0.583 0.000) 4.578 10.100 ( 4.541 0.583 0.000) 4.578 10.228 ( -3.868 5.548 0.000) 6.763 10.228 ( 3.868 5.548 0.000) 6.763 10.442 ( -4.415 -6.357 0.000) 7.740 10.442 ( 4.415 -6.357 0.000) 7.740 11.107 ( -1.582 -7.119 0.000) 7.292 11.107 ( 1.582 -7.119 0.000) 7.292 11.324 ( -4.170 -6.106 0.000) 7.394 11.324 ( 4.170 -6.106 0.000) 7.394 11.498 ( -15.586 0.684 0.000) 15.601 11.498 ( 15.586 0.684 0.000) 15.601 12.008 ( -7.898 1.302 0.000) 8.004 12.008 ( 7.898 1.302 0.000) 8.004 13.104 ( -1.595 7.874 0.000) 8.034 13.104 ( 1.595 7.874 0.000) 8.034 13.453 ( -2.244 -1.636 0.000) 2.777 13.453 ( 2.244 -1.636 0.000) 2.777 14.548 ( -1.418 11.380 0.000) 11.468 14.548 ( 1.418 11.380 0.000) 11.468 14.806 ( -5.536 -0.119 0.000) 5.538 14.806 ( 5.536 -0.119 0.000) 5.538 15.135 ( -3.967 -12.122 0.000) 12.755 15.135 ( 3.967 -12.122 0.000) 12.755 16.041 ( -0.501 3.267 0.000) 3.305 16.041 ( 0.501 3.267 0.000) 3.305 16.707 ( -4.304 -2.919 0.000) 5.200 16.707 ( 4.304 -2.919 0.000) 5.200 18.183 ( -2.605 1.128 0.000) 2.838 18.183 ( 2.605 1.128 0.000) 2.838 19.151 ( -1.897 -4.361 0.000) 4.756 19.151 ( 1.897 -4.361 0.000) 4.756 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 10.239 10.239 0.000) 14.480 2.374 ( 8.149 8.149 0.000) 11.525 2.599 ( -1.793 -1.793 0.000) 2.536 2.644 ( -2.896 -2.896 0.000) 4.096 2.962 ( 2.960 2.960 0.000) 4.186 3.099 ( -1.709 -1.709 0.000) 2.416 3.243 ( 1.799 1.799 0.000) 2.544 3.259 ( -0.062 -0.062 0.000) 0.088 3.501 ( 2.194 2.194 0.000) 3.103 3.529 ( 7.790 7.790 0.000) 11.016 3.658 ( -4.532 -4.532 0.000) 6.410 3.774 ( -1.253 -1.253 0.000) 1.771 4.075 ( 8.148 8.148 0.000) 11.524 4.293 ( -0.514 -0.514 0.000) 0.727 4.317 ( 4.104 4.104 0.000) 5.803 4.581 ( 4.424 4.424 0.000) 6.257 4.590 ( 0.024 0.024 0.000) 0.034 4.655 ( 2.001 2.001 0.000) 2.830 4.871 ( 6.903 6.903 0.000) 9.763 4.971 ( 13.830 13.830 0.000) 19.558 5.060 ( 4.272 4.272 0.000) 6.042 5.061 ( 4.143 4.143 0.000) 5.859 5.219 ( -5.724 -5.724 0.000) 8.095 5.306 ( 8.717 8.717 0.000) 12.327 5.457 ( 7.419 7.419 0.000) 10.492 5.505 ( -4.822 -4.822 0.000) 6.819 5.667 ( 5.568 5.568 0.000) 7.874 5.904 ( -4.616 -4.616 0.000) 6.529 6.129 ( 4.950 4.950 0.000) 7.000 6.495 ( -5.535 -5.535 0.000) 7.827 6.496 ( -1.585 -1.585 0.000) 2.241 6.837 ( -10.678 -10.678 0.000) 15.100 7.056 ( 9.328 9.328 0.000) 13.192 7.171 ( -4.154 -4.154 0.000) 5.874 7.292 ( -7.695 -7.695 0.000) 10.882 7.310 ( 5.369 5.369 0.000) 7.593 7.714 ( -1.555 -1.555 0.000) 2.198 7.816 ( -3.143 -3.143 0.000) 4.445 7.940 ( 2.428 2.428 0.000) 3.434 7.992 ( -0.903 -0.903 0.000) 1.277 8.052 ( -2.123 -2.123 0.000) 3.003 8.211 ( -2.240 -2.240 0.000) 3.168 8.547 ( -6.243 -6.243 0.000) 8.829 8.679 ( -4.558 -4.558 0.000) 6.445 8.776 ( -1.836 -1.836 0.000) 2.596 8.900 ( -4.578 -4.578 0.000) 6.474 9.033 ( -2.796 -2.796 0.000) 3.954 9.230 ( 2.483 2.483 0.000) 3.512 9.263 ( 2.398 2.398 0.000) 3.391 9.351 ( -9.966 -9.966 0.000) 14.094 9.741 ( 2.364 2.364 0.000) 3.343 9.913 ( -4.654 -4.654 0.000) 6.582 9.924 ( 3.973 3.973 0.000) 5.618 10.104 ( -4.329 -4.329 0.000) 6.123 10.247 ( 3.344 3.344 0.000) 4.730 10.324 ( 4.865 4.865 0.000) 6.880 10.346 ( -2.073 -2.073 0.000) 2.931 10.567 ( 0.087 0.087 0.000) 0.123 10.938 ( -1.356 -1.356 0.000) 1.917 11.034 ( -2.349 -2.349 0.000) 3.322 11.242 ( -4.095 -4.095 0.000) 5.792 11.299 ( -4.543 -4.543 0.000) 6.424 11.333 ( 5.739 5.739 0.000) 8.117 11.695 ( -9.513 -9.513 0.000) 13.454 11.932 ( 6.567 6.567 0.000) 9.288 12.132 ( -1.589 -1.589 0.000) 2.248 13.093 ( -0.512 -0.512 0.000) 0.724 13.151 ( -2.147 -2.147 0.000) 3.037 13.429 ( 8.456 8.456 0.000) 11.958 13.533 ( 5.011 5.011 0.000) 7.087 14.699 ( 5.111 5.111 0.000) 7.228 14.723 ( 1.016 1.016 0.000) 1.437 14.740 ( 2.362 2.362 0.000) 3.340 14.827 ( -1.247 -1.247 0.000) 1.763 14.958 ( -2.680 -2.680 0.000) 3.790 15.003 ( -7.603 -7.603 0.000) 10.752 16.068 ( 1.575 1.575 0.000) 2.227 16.079 ( 1.108 1.108 0.000) 1.567 16.631 ( 0.442 0.442 0.000) 0.625 16.719 ( -3.938 -3.938 0.000) 5.568 18.166 ( 1.987 1.987 0.000) 2.810 18.224 ( -0.563 -0.563 0.000) 0.797 19.091 ( -2.516 -2.516 0.000) 3.558 19.120 ( -4.127 -4.127 0.000) 5.837 ======================= Grid point 31 (14/45) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( -7.359 4.644 0.000) 8.702 2.387 ( 7.359 4.644 0.000) 8.702 2.605 ( -4.333 -3.866 0.000) 5.807 2.605 ( 4.333 -3.866 0.000) 5.807 3.018 ( -4.056 3.846 0.000) 5.590 3.018 ( 4.056 3.846 0.000) 5.590 3.269 ( -0.433 0.467 0.000) 0.637 3.269 ( 0.433 0.467 0.000) 0.637 3.561 ( -4.339 -1.439 0.000) 4.571 3.561 ( 4.339 -1.439 0.000) 4.571 3.684 ( -7.154 5.341 0.000) 8.928 3.684 ( 7.154 5.341 0.000) 8.928 4.228 ( -5.978 4.294 0.000) 7.360 4.228 ( 5.978 4.294 0.000) 7.360 4.457 ( -8.541 3.957 0.000) 9.413 4.457 ( 8.541 3.957 0.000) 9.413 4.659 ( -1.864 -2.381 0.000) 3.024 4.659 ( 1.864 -2.381 0.000) 3.024 5.024 ( -7.607 5.813 0.000) 9.574 5.024 ( 7.607 5.813 0.000) 9.574 5.109 ( -2.794 3.630 0.000) 4.581 5.109 ( 2.794 3.630 0.000) 4.581 5.292 ( -12.796 6.637 0.000) 14.415 5.292 ( 12.796 6.637 0.000) 14.415 5.485 ( -4.695 0.863 0.000) 4.774 5.485 ( 4.695 0.863 0.000) 4.774 5.777 ( -6.905 5.507 0.000) 8.832 5.777 ( 6.905 5.507 0.000) 8.832 6.309 ( -11.771 -0.373 0.000) 11.777 6.309 ( 11.771 -0.373 0.000) 11.777 6.612 ( -10.985 -9.109 0.000) 14.270 6.612 ( 10.985 -9.109 0.000) 14.270 7.145 ( -3.539 -8.070 0.000) 8.812 7.145 ( 3.539 -8.070 0.000) 8.812 7.352 ( -10.866 10.818 0.000) 15.333 7.352 ( 10.866 10.818 0.000) 15.333 7.654 ( -7.987 7.778 0.000) 11.148 7.654 ( 7.987 7.778 0.000) 11.148 7.993 ( -0.990 -2.800 0.000) 2.969 7.993 ( 0.990 -2.800 0.000) 2.969 8.118 ( -6.488 -3.080 0.000) 7.182 8.118 ( 6.488 -3.080 0.000) 7.182 8.543 ( -5.513 -8.391 0.000) 10.040 8.543 ( 5.513 -8.391 0.000) 10.040 8.811 ( -4.201 -3.943 0.000) 5.762 8.811 ( 4.201 -3.943 0.000) 5.762 9.119 ( -9.247 -9.617 0.000) 13.341 9.119 ( 9.247 -9.617 0.000) 13.341 9.288 ( -2.126 2.749 0.000) 3.475 9.288 ( 2.126 2.749 0.000) 3.475 9.796 ( -4.259 1.091 0.000) 4.396 9.796 ( 4.259 1.091 0.000) 4.396 10.025 ( -4.114 -4.470 0.000) 6.076 10.025 ( 4.114 -4.470 0.000) 6.076 10.303 ( -2.296 0.912 0.000) 2.470 10.303 ( 2.296 0.912 0.000) 2.470 10.470 ( -8.198 7.557 0.000) 11.150 10.470 ( 8.198 7.557 0.000) 11.150 10.982 ( -3.397 -4.543 0.000) 5.673 10.982 ( 3.397 -4.543 0.000) 5.673 11.216 ( -2.399 -5.308 0.000) 5.825 11.216 ( 2.399 -5.308 0.000) 5.825 11.497 ( -10.064 -0.778 0.000) 10.094 11.497 ( 10.064 -0.778 0.000) 10.094 12.061 ( -5.731 3.189 0.000) 6.559 12.061 ( 5.731 3.189 0.000) 6.559 13.101 ( -1.713 -3.852 0.000) 4.216 13.101 ( 1.713 -3.852 0.000) 4.216 13.560 ( -3.024 7.950 0.000) 8.505 13.560 ( 3.024 7.950 0.000) 8.505 14.716 ( -0.908 5.294 0.000) 5.371 14.716 ( 0.908 5.294 0.000) 5.371 14.801 ( -2.369 -0.486 0.000) 2.419 14.801 ( 2.369 -0.486 0.000) 2.419 14.939 ( -0.496 -6.915 0.000) 6.932 14.939 ( 0.496 -6.915 0.000) 6.932 16.086 ( -0.308 1.435 0.000) 1.468 16.086 ( 0.308 1.435 0.000) 1.468 16.658 ( -2.309 -1.933 0.000) 3.011 16.658 ( 2.309 -1.933 0.000) 3.011 18.203 ( -1.582 0.860 0.000) 1.800 18.203 ( 1.582 0.860 0.000) 1.800 19.071 ( -0.757 -3.392 0.000) 3.476 19.071 ( 0.757 -3.392 0.000) 3.476 ======================= Grid point 44 (15/45) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -0.000 -0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.540 ( -0.000 -0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.583 ( -0.000 -0.000 0.000) 0.000 4.583 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.135 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 6.389 ( 0.000 0.000 0.000) 0.000 6.389 ( 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 7.059 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.510 ( -0.000 -0.000 0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 8.091 ( 0.000 0.000 0.000) 0.000 8.389 ( -0.000 -0.000 0.000) 0.000 8.389 ( 0.000 0.000 0.000) 0.000 8.817 ( -0.000 -0.000 0.000) 0.000 8.817 ( 0.000 0.000 0.000) 0.000 8.987 ( 0.000 0.000 0.000) 0.000 8.987 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 9.989 ( 0.000 0.000 0.000) 0.000 9.989 ( 0.000 0.000 0.000) 0.000 10.310 ( 0.000 0.000 0.000) 0.000 10.310 ( 0.000 0.000 0.000) 0.000 10.574 ( 0.000 0.000 0.000) 0.000 10.574 ( 0.000 0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.485 ( 0.000 0.000 0.000) 0.000 11.485 ( 0.000 0.000 0.000) 0.000 12.097 ( 0.000 0.000 0.000) 0.000 12.097 ( 0.000 0.000 0.000) 0.000 13.055 ( -0.000 -0.000 0.000) 0.000 13.055 ( 0.000 0.000 0.000) 0.000 13.648 ( 0.000 0.000 0.000) 0.000 13.648 ( 0.000 0.000 0.000) 0.000 14.742 ( 0.000 0.000 0.000) 0.000 14.742 ( 0.000 0.000 0.000) 0.000 14.807 ( -0.000 -0.000 0.000) 0.000 14.807 ( 0.000 0.000 0.000) 0.000 14.881 ( 0.000 0.000 0.000) 0.000 14.881 ( 0.000 0.000 0.000) 0.000 16.099 ( 0.000 0.000 0.000) 0.000 16.099 ( 0.000 0.000 0.000) 0.000 16.638 ( -0.000 -0.000 0.000) 0.000 16.638 ( 0.000 0.000 0.000) 0.000 18.212 ( 0.000 0.000 0.000) 0.000 18.212 ( 0.000 0.000 0.000) 0.000 19.035 ( 0.000 0.000 0.000) 0.000 19.035 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 0.000 36.310) 36.310 0.731 ( 0.000 0.000 36.963) 36.963 1.251 ( 0.000 0.000 61.977) 61.977 1.983 ( 0.000 0.000 4.048) 4.048 2.607 ( 0.000 0.000 -23.440) 23.440 2.791 ( 0.000 0.000 0.086) 0.086 2.817 ( 0.000 0.000 -9.431) 9.431 2.846 ( 0.000 0.000 -1.809) 1.809 2.853 ( 0.000 0.000 2.688) 2.688 3.402 ( -0.000 0.000 17.216) 17.216 3.458 ( 0.000 0.000 -11.229) 11.229 3.689 ( 0.000 0.000 0.525) 0.525 4.040 ( 0.000 0.000 -9.633) 9.633 4.069 ( -0.000 0.000 -2.352) 2.352 4.084 ( -0.000 0.000 8.680) 8.680 4.260 ( 0.000 0.000 -5.367) 5.367 4.334 ( -0.000 0.000 -4.685) 4.685 4.441 ( -0.000 0.000 2.972) 2.972 4.489 ( 0.000 0.000 4.520) 4.520 4.564 ( -0.000 0.000 2.598) 2.598 4.708 ( -0.000 0.000 5.004) 5.004 4.831 ( -0.000 -0.000 -2.769) 2.769 4.890 ( 0.000 0.000 0.321) 0.321 4.901 ( 0.000 0.000 0.170) 0.170 5.135 ( -0.000 -0.000 -1.273) 1.273 5.580 ( -0.000 0.000 7.553) 7.553 5.745 ( 0.000 0.000 -30.460) 30.460 6.131 ( 0.000 0.000 -4.356) 4.356 6.460 ( 0.000 0.000 4.965) 4.965 6.544 ( 0.000 0.000 -1.723) 1.723 6.641 ( 0.000 0.000 -2.693) 2.693 6.698 ( -0.000 -0.000 -3.790) 3.790 7.380 ( 0.000 0.000 8.913) 8.913 7.462 ( 0.000 0.000 -3.802) 3.802 7.639 ( -0.000 -0.000 -11.777) 11.777 7.813 ( -0.000 0.000 -0.169) 0.169 7.960 ( 0.000 0.000 -9.958) 9.958 8.169 ( 0.000 0.000 -5.129) 5.129 8.237 ( 0.000 0.000 0.854) 0.854 8.239 ( -0.000 -0.000 2.103) 2.103 8.396 ( 0.000 0.000 4.012) 4.012 8.546 ( 0.000 0.000 4.101) 4.101 8.639 ( 0.000 0.000 -8.729) 8.729 8.910 ( 0.000 0.000 -9.809) 9.809 8.913 ( 0.000 0.000 -4.264) 4.264 8.931 ( -0.000 -0.000 -8.868) 8.868 8.978 ( 0.000 0.000 21.930) 21.930 9.210 ( 0.000 0.000 17.233) 17.233 9.299 ( 0.000 0.000 13.015) 13.015 9.607 ( 0.000 0.000 21.542) 21.542 9.751 ( -0.000 -0.000 18.916) 18.916 9.898 ( -0.000 0.000 0.364) 0.364 9.947 ( 0.000 0.000 0.685) 0.685 10.045 ( 0.000 0.000 -3.377) 3.377 10.225 ( 0.000 0.000 6.557) 6.557 10.363 ( 0.000 0.000 -0.045) 0.045 10.582 ( -0.000 0.000 -0.734) 0.734 10.636 ( 0.000 0.000 -15.810) 15.810 10.670 ( 0.000 0.000 5.850) 5.850 11.007 ( -0.000 0.000 -1.782) 1.782 11.048 ( 0.000 0.000 -6.669) 6.669 11.315 ( 0.000 0.000 -14.482) 14.482 11.473 ( 0.000 0.000 -17.783) 17.783 11.516 ( 0.000 0.000 -6.089) 6.089 12.563 ( -0.000 -0.000 15.363) 15.363 12.564 ( -0.000 -0.000 10.070) 10.070 12.735 ( -0.000 0.000 1.157) 1.157 12.839 ( 0.000 0.000 -4.978) 4.978 13.219 ( 0.000 0.000 -4.731) 4.731 13.254 ( 0.000 0.000 14.482) 14.482 13.480 ( 0.000 0.000 -19.181) 19.181 14.122 ( 0.000 -0.000 -9.390) 9.390 14.871 ( 0.000 -0.000 14.602) 14.602 15.207 ( -0.000 0.000 2.920) 2.920 15.510 ( 0.000 0.000 -6.136) 6.136 15.611 ( 0.000 0.000 -4.830) 4.830 15.711 ( -0.000 0.000 3.234) 3.234 15.796 ( 0.000 0.000 -2.585) 2.585 16.109 ( -0.000 0.000 9.125) 9.125 16.503 ( 0.000 0.000 -3.503) 3.503 18.132 ( 0.000 0.000 8.702) 8.702 19.003 ( -0.000 -0.000 -16.424) 16.424 19.546 ( 0.000 0.000 11.191) 11.191 19.947 ( -0.000 0.000 -2.792) 2.792 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 23.334 0.000 24.058) 33.515 1.064 ( 29.127 0.000 23.664) 37.528 1.746 ( 37.773 0.000 41.274) 55.950 2.079 ( 10.685 0.000 3.646) 11.290 2.667 ( 5.544 0.000 -19.899) 20.657 2.729 ( -5.059 0.000 -3.375) 6.081 2.838 ( 4.327 0.000 2.131) 4.823 2.888 ( 6.665 0.000 -7.415) 9.970 2.961 ( 6.270 0.000 -0.718) 6.311 3.349 ( -1.964 0.000 11.776) 11.939 3.523 ( 5.415 0.000 -7.505) 9.254 3.765 ( 3.896 0.000 2.083) 4.418 3.931 ( -5.017 0.000 1.558) 5.253 3.981 ( -2.641 0.000 6.656) 7.161 4.068 ( -4.211 0.000 -2.854) 5.087 4.260 ( -0.763 0.000 0.241) 0.800 4.310 ( -2.563 0.000 -3.587) 4.409 4.478 ( 4.162 0.000 -1.453) 4.408 4.526 ( 2.912 0.000 4.241) 5.145 4.592 ( 4.201 0.000 0.660) 4.252 4.744 ( 1.171 0.000 2.680) 2.924 4.790 ( -0.834 0.000 1.664) 1.861 4.912 ( -1.069 0.000 2.116) 2.371 4.926 ( 0.369 0.000 0.167) 0.405 4.986 ( 0.718 0.000 2.496) 2.597 5.597 ( 1.871 0.000 5.537) 5.845 5.830 ( 2.411 0.000 -27.127) 27.234 6.148 ( -6.632 0.000 -4.324) 7.917 6.329 ( -1.446 0.000 -1.671) 2.210 6.501 ( -6.013 0.000 -0.424) 6.028 6.744 ( 7.216 0.000 -3.373) 7.965 6.869 ( 10.876 0.000 -5.540) 12.206 7.298 ( -7.087 0.000 4.729) 8.520 7.478 ( -0.603 0.000 -2.961) 3.022 7.645 ( 1.815 0.000 -9.235) 9.412 7.746 ( -0.411 0.000 0.123) 0.429 7.935 ( -8.519 0.000 -6.114) 10.486 8.043 ( -12.373 0.000 2.508) 12.625 8.223 ( -2.325 0.000 1.715) 2.889 8.265 ( -1.095 0.000 -3.422) 3.593 8.326 ( -3.059 0.000 0.312) 3.075 8.394 ( -7.010 0.000 5.370) 8.830 8.602 ( -7.047 0.000 0.906) 7.105 8.718 ( -12.171 0.000 5.817) 13.489 8.831 ( 2.518 0.000 -9.550) 9.877 9.035 ( 5.647 0.000 0.748) 5.697 9.078 ( 4.869 0.000 1.020) 4.975 9.295 ( 1.650 0.000 17.323) 17.401 9.439 ( 6.448 0.000 8.067) 10.327 9.508 ( -3.268 0.000 11.103) 11.574 9.791 ( -0.054 0.000 10.405) 10.405 9.911 ( -1.345 0.000 -1.270) 1.850 9.979 ( 4.067 0.000 2.214) 4.630 10.121 ( 3.862 0.000 1.805) 4.263 10.282 ( 5.238 0.000 6.046) 7.999 10.398 ( -5.063 0.000 0.416) 5.081 10.607 ( -4.346 0.000 -3.875) 5.823 10.644 ( 3.497 0.000 -8.073) 8.798 10.774 ( -0.603 0.000 -12.919) 12.933 10.905 ( -1.352 0.000 -13.316) 13.384 11.054 ( 10.593 0.000 2.800) 10.957 11.349 ( 1.344 0.000 -5.576) 5.736 11.422 ( -0.067 0.000 -15.765) 15.765 11.772 ( 15.868 0.000 -13.382) 20.758 12.414 ( -16.022 0.000 5.084) 16.809 12.479 ( -8.960 0.000 6.318) 10.963 12.610 ( 0.643 0.000 11.551) 11.568 12.705 ( -4.242 0.000 10.096) 10.951 13.339 ( 9.749 0.000 9.446) 13.575 13.507 ( 3.612 0.000 -18.105) 18.462 13.710 ( 19.637 0.000 -24.657) 31.521 14.107 ( -1.011 0.000 -9.074) 9.130 14.846 ( -3.383 0.000 15.336) 15.705 15.184 ( -2.286 0.000 2.663) 3.510 15.254 ( -5.414 0.000 16.849) 17.697 15.582 ( 0.148 0.000 -3.594) 3.597 15.744 ( 2.191 0.000 -4.604) 5.099 16.015 ( 1.032 0.000 2.268) 2.492 16.432 ( 23.758 0.000 -20.963) 31.684 16.522 ( 2.532 0.000 -3.628) 4.424 18.134 ( 0.223 0.000 8.334) 8.337 18.802 ( -18.275 0.000 2.475) 18.442 19.390 ( -11.012 0.000 14.483) 18.194 19.673 ( -11.719 0.000 5.240) 12.838 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 28.977 0.000 8.870) 30.304 1.691 ( 33.392 0.000 12.285) 35.580 2.178 ( 10.337 0.000 2.096) 10.547 2.516 ( 12.167 0.000 6.980) 14.027 2.725 ( 10.743 0.000 0.258) 10.746 2.811 ( 11.709 0.000 -11.191) 16.197 2.930 ( 4.668 0.000 5.048) 6.876 3.076 ( 10.754 0.000 -3.256) 11.236 3.079 ( 11.173 0.000 -0.698) 11.195 3.354 ( 2.184 0.000 4.880) 5.347 3.673 ( 5.430 0.000 -3.166) 6.285 3.716 ( -4.192 0.000 1.194) 4.359 3.874 ( -7.828 0.000 -3.760) 8.685 3.911 ( -3.366 0.000 -4.208) 5.389 4.107 ( 11.278 0.000 11.189) 15.887 4.221 ( -4.072 0.000 1.099) 4.218 4.267 ( 1.335 0.000 3.323) 3.581 4.568 ( 5.148 0.000 -1.275) 5.304 4.598 ( 2.731 0.000 0.104) 2.733 4.713 ( 0.397 0.000 1.541) 1.592 4.746 ( 7.909 0.000 -1.093) 7.984 4.808 ( -0.685 0.000 2.725) 2.810 4.851 ( 0.688 0.000 3.585) 3.650 5.012 ( 5.482 0.000 0.909) 5.557 5.063 ( 4.433 0.000 -1.246) 4.605 5.629 ( -0.411 0.000 0.678) 0.792 5.822 ( -3.351 0.000 -1.822) 3.814 6.008 ( -3.737 0.000 -4.026) 5.493 6.303 ( -2.401 0.000 -7.743) 8.106 6.451 ( 0.766 0.000 -5.323) 5.378 6.747 ( -5.916 0.000 2.802) 6.546 7.076 ( 8.960 0.000 -8.455) 12.319 7.151 ( -6.378 0.000 0.464) 6.395 7.490 ( -2.396 0.000 -1.296) 2.724 7.629 ( -10.994 0.000 -4.413) 11.847 7.680 ( -9.138 0.000 -0.435) 9.148 7.768 ( -5.275 0.000 1.797) 5.572 7.841 ( 2.452 0.000 0.530) 2.508 8.105 ( -7.187 0.000 -5.367) 8.970 8.137 ( -8.725 0.000 6.357) 10.796 8.223 ( -2.023 0.000 -0.602) 2.111 8.393 ( 0.155 0.000 6.745) 6.747 8.502 ( -3.412 0.000 0.185) 3.417 8.555 ( -5.002 0.000 -2.064) 5.411 8.889 ( -0.052 0.000 -4.139) 4.139 9.026 ( -3.041 0.000 3.551) 4.675 9.195 ( 1.601 0.000 -3.857) 4.176 9.245 ( -2.162 0.000 7.842) 8.135 9.473 ( 1.014 0.000 -5.619) 5.710 9.590 ( 4.419 0.000 13.301) 14.015 9.723 ( -4.539 0.000 0.829) 4.614 9.834 ( -6.246 0.000 -2.873) 6.875 9.996 ( -2.328 0.000 -3.507) 4.209 10.194 ( 2.616 0.000 4.930) 5.581 10.279 ( -3.368 0.000 3.164) 4.621 10.397 ( -7.545 0.000 2.557) 7.966 10.489 ( 8.836 0.000 8.812) 12.479 10.721 ( 4.935 0.000 -6.935) 8.511 10.762 ( 2.142 0.000 0.853) 2.306 10.959 ( 6.404 0.000 -0.863) 6.461 11.315 ( 4.973 0.000 -1.286) 5.136 11.355 ( 5.240 0.000 -4.498) 6.906 11.451 ( 2.365 0.000 -21.971) 22.098 11.989 ( -0.074 0.000 -7.845) 7.845 12.156 ( -4.640 0.000 2.569) 5.304 12.311 ( -7.891 0.000 3.962) 8.830 12.616 ( -0.798 0.000 6.564) 6.612 12.660 ( -0.646 0.000 14.000) 14.015 13.475 ( 4.264 0.000 -3.984) 5.835 13.629 ( 7.434 0.000 -10.069) 12.516 13.910 ( 3.246 0.000 -17.180) 17.484 14.117 ( 2.201 0.000 -10.398) 10.628 14.774 ( -2.486 0.000 16.637) 16.821 15.117 ( -4.605 0.000 3.427) 5.741 15.290 ( 5.878 0.000 11.223) 12.669 15.583 ( -0.194 0.000 -3.842) 3.847 15.801 ( 3.432 0.000 -1.221) 3.643 16.006 ( -1.216 0.000 4.477) 4.639 16.568 ( 3.456 0.000 -3.209) 4.716 16.740 ( 7.615 0.000 -17.357) 18.954 18.145 ( 0.970 0.000 7.318) 7.382 18.486 ( -12.342 0.000 11.127) 16.617 19.250 ( -4.406 0.000 3.812) 5.826 19.488 ( -8.699 0.000 0.213) 8.701 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 22.165 0.000 0.878) 22.183 2.281 ( 21.810 0.000 1.475) 21.860 2.368 ( 10.469 0.000 0.657) 10.490 2.525 ( 1.896 0.000 -1.413) 2.365 2.786 ( -2.591 0.000 2.404) 3.535 2.962 ( 1.705 0.000 -14.788) 14.885 3.028 ( 3.582 0.000 1.607) 3.926 3.229 ( 5.794 0.000 -1.804) 6.068 3.404 ( 2.887 0.000 -0.308) 2.903 3.496 ( -2.400 0.000 -4.074) 4.729 3.569 ( -10.894 0.000 2.381) 11.152 3.686 ( 19.297 0.000 5.960) 20.196 3.733 ( -2.257 0.000 0.866) 2.417 4.033 ( 8.825 0.000 -0.917) 8.873 4.180 ( 1.030 0.000 6.278) 6.362 4.229 ( 1.693 0.000 3.081) 3.515 4.428 ( 8.246 0.000 1.929) 8.469 4.579 ( 2.416 0.000 0.141) 2.420 4.700 ( 8.075 0.000 -2.872) 8.571 4.722 ( -2.366 0.000 1.749) 2.942 4.761 ( -4.191 0.000 -2.168) 4.719 4.847 ( 2.232 0.000 1.232) 2.549 4.990 ( 11.538 0.000 9.028) 14.650 5.093 ( 3.157 0.000 -2.118) 3.802 5.163 ( 5.382 0.000 -1.393) 5.559 5.515 ( -9.496 0.000 12.736) 15.887 5.808 ( 1.468 0.000 0.719) 1.634 5.918 ( -6.592 0.000 -0.187) 6.595 6.327 ( 1.332 0.000 -4.841) 5.021 6.453 ( 4.826 0.000 -6.043) 7.734 6.694 ( 1.722 0.000 3.390) 3.802 6.915 ( -25.312 0.000 -0.741) 25.323 7.068 ( -4.802 0.000 2.229) 5.294 7.258 ( -14.030 0.000 1.774) 14.142 7.486 ( 3.928 0.000 -5.387) 6.667 7.646 ( -1.474 0.000 3.894) 4.164 7.777 ( 4.209 0.000 -7.123) 8.274 7.921 ( 1.463 0.000 -1.939) 2.429 8.016 ( 1.771 0.000 -7.262) 7.474 8.071 ( -0.266 0.000 -0.234) 0.355 8.211 ( 0.467 0.000 -1.823) 1.882 8.399 ( -3.991 0.000 -5.256) 6.600 8.415 ( -1.328 0.000 6.299) 6.438 8.508 ( 1.725 0.000 5.222) 5.500 8.732 ( -12.864 0.000 2.663) 13.136 8.966 ( -10.224 0.000 7.535) 12.701 9.111 ( 0.785 0.000 -15.974) 15.993 9.275 ( -0.596 0.000 -9.600) 9.619 9.454 ( -1.750 0.000 -9.851) 10.005 9.613 ( -7.481 0.000 -5.840) 9.491 9.677 ( 7.638 0.000 7.994) 11.056 9.818 ( 4.797 0.000 9.839) 10.946 9.930 ( -4.119 0.000 -2.159) 4.650 10.153 ( -8.282 0.000 3.487) 8.986 10.251 ( 0.198 0.000 5.389) 5.393 10.280 ( -1.845 0.000 10.673) 10.831 10.690 ( 8.732 0.000 5.318) 10.223 10.810 ( 2.657 0.000 4.900) 5.574 10.902 ( 12.422 0.000 -3.140) 12.813 11.114 ( 6.683 0.000 5.318) 8.540 11.295 ( -0.707 0.000 4.339) 4.397 11.427 ( 1.858 0.000 -20.700) 20.783 11.533 ( 0.859 0.000 -11.021) 11.054 11.768 ( -13.954 0.000 -0.557) 13.966 12.195 ( -0.394 0.000 10.006) 10.014 12.241 ( 2.580 0.000 -6.042) 6.570 12.605 ( -0.261 0.000 4.595) 4.603 12.639 ( -1.529 0.000 11.717) 11.817 13.550 ( 4.112 0.000 -9.581) 10.426 13.703 ( -0.804 0.000 -13.046) 13.071 13.966 ( 4.575 0.000 -5.489) 7.145 14.138 ( -1.149 0.000 -8.559) 8.636 14.780 ( 3.199 0.000 12.401) 12.807 15.009 ( -6.328 0.000 4.507) 7.769 15.415 ( 6.183 0.000 4.977) 7.937 15.568 ( -1.580 0.000 -2.574) 3.020 15.869 ( 3.409 0.000 1.707) 3.812 15.975 ( -1.945 0.000 4.291) 4.711 16.647 ( 4.537 0.000 -2.854) 5.360 16.792 ( -1.039 0.000 -8.826) 8.887 18.173 ( 1.966 0.000 6.384) 6.680 18.313 ( -6.217 0.000 7.741) 9.928 19.201 ( -0.635 0.000 -0.370) 0.735 19.333 ( -6.969 0.000 -2.123) 7.285 ======================= Grid point 85 (20/45) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( -10.008 0.000 -5.429) 11.386 2.295 ( 10.008 0.000 -5.429) 11.386 2.583 ( -10.454 0.000 3.645) 11.071 2.583 ( 10.454 0.000 3.645) 11.071 2.897 ( -13.261 0.000 -5.136) 14.221 2.897 ( 13.261 0.000 -5.136) 14.221 3.105 ( -9.078 0.000 0.465) 9.089 3.105 ( 9.078 0.000 0.465) 9.089 3.435 ( -1.954 0.000 -0.522) 2.023 3.435 ( 1.954 0.000 -0.522) 2.023 3.560 ( -8.985 0.000 -4.016) 9.842 3.560 ( 8.985 0.000 -4.016) 9.842 4.081 ( -7.945 0.000 5.782) 9.826 4.081 ( 7.945 0.000 5.782) 9.826 4.225 ( -2.944 0.000 2.918) 4.145 4.225 ( 2.944 0.000 2.918) 4.145 4.529 ( -11.432 0.000 -2.817) 11.774 4.529 ( 11.432 0.000 -2.817) 11.774 4.701 ( -3.190 0.000 -1.486) 3.519 4.701 ( 3.190 0.000 -1.486) 3.519 4.856 ( -4.400 0.000 -2.722) 5.174 4.856 ( 4.400 0.000 -2.722) 5.174 5.149 ( -6.178 0.000 2.813) 6.789 5.149 ( 6.178 0.000 2.813) 6.789 5.292 ( -13.365 0.000 13.807) 19.216 5.292 ( 13.365 0.000 13.807) 19.216 5.830 ( -2.132 0.000 2.213) 3.072 5.830 ( 2.132 0.000 2.213) 3.072 6.443 ( -15.901 0.000 0.644) 15.914 6.443 ( 15.901 0.000 0.644) 15.914 6.663 ( -8.353 0.000 -3.421) 9.026 6.663 ( 8.353 0.000 -3.421) 9.026 7.038 ( -4.377 0.000 3.378) 5.529 7.038 ( 4.377 0.000 3.378) 5.529 7.592 ( -4.148 0.000 0.149) 4.151 7.592 ( 4.148 0.000 0.149) 4.151 7.874 ( -4.590 0.000 -7.409) 8.716 7.874 ( 4.590 0.000 -7.409) 8.716 8.076 ( -1.480 0.000 -3.292) 3.609 8.076 ( 1.480 0.000 -3.292) 3.609 8.274 ( -6.458 0.000 -8.135) 10.386 8.274 ( 6.458 0.000 -8.135) 10.386 8.467 ( -7.229 0.000 5.037) 8.810 8.467 ( 7.229 0.000 5.037) 8.810 8.707 ( -12.477 0.000 7.988) 14.815 8.707 ( 12.477 0.000 7.988) 14.815 9.195 ( -5.720 0.000 -18.044) 18.929 9.195 ( 5.720 0.000 -18.044) 18.929 9.492 ( -4.783 0.000 -4.910) 6.855 9.492 ( 4.783 0.000 -4.910) 6.855 9.828 ( -6.286 0.000 0.570) 6.312 9.828 ( 6.286 0.000 0.570) 6.312 9.963 ( -9.561 0.000 12.430) 15.682 9.963 ( 9.561 0.000 12.430) 15.682 10.261 ( -0.687 0.000 6.355) 6.392 10.261 ( 0.687 0.000 6.355) 6.392 10.815 ( -3.254 0.000 5.640) 6.511 10.815 ( 3.254 0.000 5.640) 6.511 11.102 ( -6.517 0.000 -1.828) 6.768 11.102 ( 6.517 0.000 -1.828) 6.768 11.399 ( -10.045 0.000 3.034) 10.493 11.399 ( 10.045 0.000 3.034) 10.493 11.545 ( -8.918 0.000 -12.910) 15.691 11.545 ( 8.918 0.000 -12.910) 15.691 12.236 ( -3.056 0.000 3.114) 4.363 12.236 ( 3.056 0.000 3.114) 4.363 12.611 ( -1.064 0.000 6.805) 6.888 12.611 ( 1.064 0.000 6.805) 6.888 13.638 ( -4.609 0.000 -12.315) 13.149 13.638 ( 4.609 0.000 -12.315) 13.149 14.071 ( -5.195 0.000 -4.557) 6.911 14.071 ( 5.195 0.000 -4.557) 6.911 14.881 ( -6.486 0.000 7.145) 9.650 14.881 ( 6.486 0.000 7.145) 9.650 15.515 ( -3.949 0.000 0.298) 3.960 15.515 ( 3.949 0.000 0.298) 3.960 15.929 ( -2.749 0.000 3.448) 4.410 15.929 ( 2.749 0.000 3.448) 4.410 16.735 ( -4.217 0.000 -4.258) 5.993 16.735 ( 4.217 0.000 -4.258) 5.993 18.224 ( -3.372 0.000 6.240) 7.093 18.224 ( 3.372 0.000 6.240) 7.093 19.229 ( -3.520 0.000 -2.190) 4.145 19.229 ( 3.520 0.000 -2.190) 4.145 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 16.285 16.285 23.516) 32.915 1.191 ( 18.847 18.847 18.407) 32.392 2.135 ( 16.578 16.578 11.083) 25.932 2.179 ( 22.919 22.919 18.141) 37.144 2.712 ( 4.153 4.153 -16.612) 17.620 2.748 ( 1.640 1.640 -0.817) 2.459 2.868 ( 2.520 2.520 -2.961) 4.633 2.903 ( 5.423 5.423 -3.104) 8.274 3.059 ( 7.226 7.226 -3.088) 10.675 3.335 ( -0.627 -0.627 9.870) 9.910 3.521 ( 0.800 0.800 -2.000) 2.298 3.794 ( 0.390 0.390 -0.046) 0.554 3.903 ( -3.198 -3.198 -10.224) 11.180 3.981 ( 5.426 5.426 15.355) 17.165 4.096 ( -0.176 -0.176 -0.281) 0.376 4.233 ( -1.995 -1.995 0.981) 2.987 4.284 ( -1.616 -1.616 -4.424) 4.979 4.516 ( 2.693 2.693 0.254) 3.817 4.553 ( 2.142 2.142 3.641) 4.736 4.635 ( 5.291 5.291 -1.360) 7.605 4.722 ( -1.149 -1.149 2.108) 2.662 4.838 ( 1.193 1.193 2.905) 3.360 4.893 ( -0.070 -0.070 1.751) 1.754 4.947 ( 2.759 2.759 0.225) 3.909 5.008 ( 3.009 3.009 1.228) 4.429 5.603 ( 1.008 1.008 4.041) 4.285 5.805 ( -1.333 -1.333 -16.816) 16.922 6.166 ( -6.158 -6.158 -1.207) 8.792 6.242 ( 0.673 0.673 -9.192) 9.241 6.531 ( -2.802 -2.802 -4.023) 5.647 6.702 ( 2.482 2.482 2.356) 4.227 7.010 ( 7.698 7.698 -8.060) 13.545 7.207 ( -8.088 -8.088 2.774) 11.769 7.496 ( 0.484 0.484 -2.838) 2.919 7.601 ( -2.605 -2.605 -8.131) 8.927 7.717 ( 0.618 0.618 4.267) 4.356 7.897 ( -6.279 -6.279 -4.494) 9.952 7.995 ( -6.474 -6.474 1.258) 9.242 8.124 ( -4.440 -4.440 -0.915) 6.345 8.288 ( -7.920 -7.920 -2.641) 11.507 8.322 ( -1.296 -1.296 2.127) 2.807 8.385 ( 3.263 3.263 6.986) 8.373 8.478 ( -6.122 -6.122 7.014) 11.142 8.741 ( -1.996 -1.996 -5.051) 5.786 8.843 ( 0.502 0.502 -7.381) 7.415 8.994 ( -2.141 -2.141 2.938) 4.220 9.042 ( -0.270 -0.270 3.348) 3.369 9.381 ( 5.808 5.808 4.301) 9.272 9.456 ( -2.946 -2.946 9.891) 10.733 9.542 ( 6.407 6.407 11.394) 14.557 9.752 ( -3.721 -3.721 8.859) 10.304 9.929 ( -2.665 -2.665 -0.687) 3.831 9.986 ( 2.624 2.624 -0.405) 3.733 10.144 ( 0.651 0.651 1.090) 1.427 10.295 ( 2.397 2.397 5.274) 6.269 10.323 ( -5.561 -5.561 -0.530) 7.882 10.542 ( -2.684 -2.684 -9.274) 10.021 10.609 ( -1.824 -1.824 1.472) 2.970 10.853 ( -4.027 -4.027 -5.315) 7.790 10.953 ( 4.457 4.457 -10.945) 12.630 11.058 ( 7.205 7.205 -2.702) 10.541 11.379 ( 3.246 3.246 -7.366) 8.679 11.481 ( 0.865 0.865 -10.386) 10.458 11.785 ( 4.421 4.421 -9.703) 11.543 12.286 ( -6.798 -6.798 2.610) 9.961 12.506 ( -5.920 -5.920 8.595) 11.999 12.631 ( 1.301 1.301 3.337) 3.810 12.737 ( 3.610 3.610 7.239) 8.858 13.322 ( 2.605 2.605 9.416) 10.111 13.430 ( -0.682 -0.682 -10.825) 10.868 13.942 ( 12.054 12.054 -26.127) 31.197 14.123 ( 1.495 1.495 -9.755) 9.982 14.854 ( -0.528 -0.528 13.907) 13.927 15.163 ( -2.139 -2.139 2.198) 3.739 15.185 ( -2.671 -2.671 18.522) 18.903 15.545 ( -2.250 -2.250 -2.775) 4.222 15.795 ( 3.469 3.469 -3.688) 6.137 16.041 ( 1.032 1.032 4.705) 4.926 16.515 ( 2.248 2.248 -6.441) 7.183 16.596 ( 9.688 9.688 -20.887) 24.979 18.138 ( 0.480 0.480 8.142) 8.170 18.657 ( -11.873 -11.873 10.098) 19.593 19.327 ( -4.975 -4.975 8.580) 11.095 19.581 ( -7.202 -7.202 3.041) 10.629 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 25.490 6.861 10.194) 28.298 1.668 ( 28.072 4.445 13.137) 31.311 2.320 ( 9.837 10.663 -2.702) 14.757 2.556 ( 2.316 3.181 1.528) 4.221 2.781 ( 3.198 0.653 -6.832) 7.572 2.888 ( 6.274 4.003 -11.452) 13.658 2.991 ( 9.318 7.107 3.382) 12.197 3.136 ( 20.051 12.374 6.542) 24.453 3.201 ( 11.148 9.669 -0.705) 14.773 3.352 ( 2.383 -0.280 3.762) 4.462 3.547 ( 1.169 -5.715 4.129) 7.147 3.762 ( -5.212 1.394 -2.746) 6.054 3.895 ( 4.066 -0.971 -6.313) 7.572 3.979 ( -6.417 7.443 0.775) 9.858 4.172 ( 0.978 2.579 0.659) 2.836 4.210 ( 7.731 5.161 8.899) 12.868 4.293 ( 3.379 -0.134 1.163) 3.576 4.563 ( 1.786 1.459 0.654) 2.397 4.630 ( 5.082 1.408 1.111) 5.389 4.701 ( 1.064 0.867 2.004) 2.429 4.758 ( 4.307 0.154 -0.656) 4.359 4.862 ( 3.337 2.607 3.007) 5.194 4.888 ( 0.428 5.409 0.050) 5.426 5.049 ( 6.200 4.452 1.588) 7.796 5.095 ( 5.201 3.075 -0.473) 6.060 5.627 ( -0.010 0.024 0.206) 0.207 5.770 ( -2.341 -4.153 0.585) 4.803 6.031 ( -5.674 1.599 -2.867) 6.555 6.251 ( -0.081 -3.857 -7.314) 8.270 6.472 ( -2.289 -0.270 -6.735) 7.119 6.732 ( -1.754 0.115 3.618) 4.023 7.040 ( -7.937 -7.561 -1.190) 11.027 7.118 ( 4.836 0.402 -3.592) 6.038 7.492 ( -5.799 -3.570 -2.486) 7.250 7.535 ( -4.309 -3.006 -7.183) 8.900 7.714 ( -9.044 2.149 2.151) 9.542 7.774 ( 2.229 -3.268 6.136) 7.301 7.847 ( -5.564 2.997 -1.617) 6.523 8.039 ( -4.523 -5.311 -1.067) 7.057 8.109 ( -6.345 -4.095 2.354) 7.910 8.235 ( -4.959 0.770 0.877) 5.095 8.345 ( -3.485 -4.244 7.850) 9.580 8.500 ( 1.333 2.840 2.620) 4.087 8.652 ( -4.210 4.806 -8.967) 11.011 8.871 ( -1.908 -0.573 0.508) 2.055 8.944 ( 1.377 -6.070 -6.066) 8.691 9.105 ( 1.281 -6.821 -2.123) 7.258 9.324 ( -5.156 3.394 9.503) 11.332 9.471 ( -0.118 2.022 -4.345) 4.794 9.642 ( -3.619 -1.019 4.395) 5.783 9.694 ( 1.366 -0.554 6.907) 7.062 9.768 ( -6.782 -5.763 -4.538) 9.990 10.041 ( 0.100 2.746 -3.747) 4.646 10.142 ( -1.628 -2.835 1.148) 3.465 10.231 ( -0.672 -0.151 7.063) 7.097 10.401 ( 4.451 -5.938 1.682) 7.609 10.510 ( -1.322 1.839 6.328) 6.721 10.613 ( 3.553 -6.788 -6.305) 9.923 10.783 ( 0.435 2.858 -0.854) 3.015 10.998 ( 2.533 1.683 -2.208) 3.759 11.252 ( 8.301 -4.372 -2.480) 9.704 11.408 ( -1.737 5.536 1.651) 6.032 11.483 ( 2.669 1.423 -14.234) 14.552 11.907 ( 4.566 -8.873 -7.732) 12.624 12.134 ( -9.163 1.269 3.360) 9.842 12.323 ( -9.103 -0.262 5.374) 10.574 12.667 ( 2.838 7.066 5.965) 9.672 12.817 ( 3.607 9.727 4.689) 11.385 13.423 ( 3.705 -6.236 -5.650) 9.194 13.464 ( 5.086 -5.816 0.746) 7.762 14.096 ( 3.949 10.780 -21.373) 24.261 14.164 ( 2.906 4.443 -11.665) 12.816 14.811 ( -2.535 3.329 14.893) 15.470 15.101 ( -4.300 -1.682 3.471) 5.776 15.219 ( 4.908 -5.908 12.183) 14.402 15.506 ( -1.830 -5.986 -0.927) 6.327 15.864 ( 3.554 4.501 -1.584) 5.950 16.043 ( -0.641 3.007 4.957) 5.833 16.558 ( 2.739 -0.719 -3.699) 4.658 16.741 ( 3.958 -0.211 -17.123) 17.576 18.155 ( 1.266 1.012 7.613) 7.784 18.448 ( -8.682 -3.319 10.802) 14.250 19.235 ( -4.130 -1.741 1.885) 4.862 19.432 ( -7.851 -5.317 -0.297) 9.487 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 19.092 1.726 1.334) 19.216 2.220 ( 26.407 -1.526 7.214) 27.417 2.467 ( -3.271 3.628 -6.051) 7.777 2.547 ( 7.809 6.501 0.481) 10.173 2.829 ( 1.037 1.207 -3.374) 3.731 2.937 ( 0.041 -0.679 -4.780) 4.828 3.092 ( 1.871 4.313 -5.803) 7.469 3.261 ( 0.546 2.282 -3.802) 4.468 3.390 ( 3.253 -1.407 -2.306) 4.228 3.465 ( -0.976 -0.239 0.146) 1.015 3.590 ( -7.873 1.038 0.046) 7.941 3.705 ( 1.483 3.066 2.475) 4.210 3.893 ( 12.710 11.835 5.393) 18.185 4.069 ( 8.242 3.071 0.125) 8.796 4.180 ( 2.061 5.165 2.546) 6.117 4.287 ( 0.344 1.894 2.314) 3.010 4.489 ( 8.427 5.303 4.257) 10.829 4.559 ( 1.752 1.243 -0.604) 2.232 4.701 ( 1.718 0.882 0.580) 2.016 4.782 ( 5.213 4.350 -3.393) 7.590 4.837 ( 3.089 1.632 1.609) 3.846 4.862 ( 0.417 6.093 1.920) 6.402 5.017 ( 9.880 3.194 6.442) 12.220 5.148 ( 2.623 5.177 -1.621) 6.026 5.202 ( 6.665 4.241 0.555) 7.920 5.541 ( -7.641 2.303 11.422) 13.933 5.767 ( 1.017 -3.853 1.062) 4.124 5.901 ( -7.616 -1.139 0.600) 7.724 6.290 ( 1.186 -3.453 -2.889) 4.656 6.452 ( 5.719 -0.105 -4.426) 7.232 6.714 ( -1.062 0.214 0.124) 1.090 6.813 ( -15.151 -3.905 -0.090) 15.646 7.197 ( -4.931 -4.487 -0.898) 6.727 7.240 ( -11.709 10.137 1.606) 15.571 7.414 ( 0.227 -4.953 -1.810) 5.278 7.638 ( -3.065 -2.576 6.343) 7.501 7.747 ( -3.064 -6.793 -5.912) 9.512 7.810 ( -2.613 -4.348 2.410) 5.616 8.009 ( 3.725 -0.883 -2.441) 4.540 8.092 ( 1.928 0.219 -0.978) 2.173 8.213 ( 2.483 0.174 -3.778) 4.524 8.299 ( 0.097 -3.363 5.571) 6.508 8.490 ( -1.781 -0.767 4.660) 5.047 8.556 ( -5.916 5.222 -6.572) 10.269 8.773 ( -6.627 4.601 -3.651) 8.855 8.929 ( -8.220 -3.077 0.445) 8.788 9.084 ( 3.053 -2.498 -13.216) 13.793 9.265 ( -3.311 -1.967 -2.980) 4.869 9.441 ( -1.324 -2.518 -4.228) 5.096 9.528 ( -6.107 -6.210 -10.711) 13.805 9.652 ( 2.975 -0.943 5.969) 6.736 9.829 ( 2.811 -0.960 5.930) 6.633 9.991 ( -3.208 4.363 -0.919) 5.493 10.086 ( -3.246 -2.613 2.137) 4.682 10.252 ( 1.876 0.932 5.708) 6.080 10.394 ( -4.525 4.891 9.194) 11.355 10.559 ( 6.368 -8.863 6.740) 12.827 10.690 ( 1.954 -11.363 2.860) 11.879 10.902 ( 10.255 -1.809 -9.233) 13.917 11.065 ( 3.185 -3.604 -1.824) 5.144 11.329 ( -0.124 0.436 -3.978) 4.004 11.385 ( 2.147 -2.027 -1.858) 3.488 11.555 ( 2.384 3.789 -0.921) 4.570 11.798 ( -13.035 0.229 -2.432) 13.262 12.070 ( 1.866 -8.170 5.066) 9.792 12.199 ( -4.205 0.106 6.784) 7.982 12.741 ( 4.455 12.884 2.746) 13.906 12.855 ( 0.086 13.437 2.139) 13.607 13.480 ( 3.184 -6.174 -7.086) 9.923 13.551 ( 2.168 -8.858 -2.374) 9.423 14.136 ( 1.568 11.085 -14.123) 18.022 14.205 ( 0.271 5.801 -12.709) 13.973 14.802 ( 2.082 2.318 12.150) 12.543 15.000 ( -5.871 -0.895 4.745) 7.602 15.325 ( 5.388 -8.021 6.337) 11.555 15.469 ( -2.111 -8.217 0.876) 8.528 15.929 ( 3.098 4.514 0.585) 5.506 16.021 ( -1.576 3.900 3.795) 5.665 16.624 ( 3.901 -2.108 -3.656) 5.747 16.758 ( -1.577 -3.268 -9.580) 10.244 18.188 ( 2.198 1.490 7.092) 7.573 18.319 ( -5.001 0.499 7.958) 9.412 19.180 ( -1.209 -2.162 -1.117) 2.717 19.290 ( -6.388 -4.202 -2.372) 8.006 ======================= Grid point 94 (24/45) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -11.421 0.043 -3.184) 11.857 2.293 ( 11.421 0.043 -3.184) 11.857 2.613 ( -9.547 2.660 1.357) 10.003 2.613 ( 9.547 2.660 1.357) 10.003 2.879 ( -6.449 -1.097 -1.386) 6.687 2.879 ( 6.449 -1.097 -1.386) 6.687 3.144 ( -6.303 2.821 -6.554) 9.521 3.144 ( 6.303 2.821 -6.554) 9.521 3.444 ( -1.602 0.541 -0.632) 1.805 3.444 ( 1.602 0.541 -0.632) 1.805 3.580 ( -7.480 3.069 -0.390) 8.095 3.580 ( 7.480 3.069 -0.390) 8.095 4.146 ( -4.442 0.301 2.408) 5.061 4.146 ( 4.442 0.301 2.408) 5.061 4.231 ( -4.540 6.402 2.802) 8.333 4.231 ( 4.540 6.402 2.802) 8.333 4.584 ( -6.114 4.440 -1.904) 7.792 4.584 ( 6.114 4.440 -1.904) 7.792 4.729 ( -3.236 3.786 -0.179) 4.984 4.729 ( 3.236 3.786 -0.179) 4.984 4.914 ( -2.847 4.897 -1.658) 5.902 4.914 ( 2.847 4.897 -1.658) 5.902 5.184 ( -5.573 3.341 1.604) 6.693 5.184 ( 5.573 3.341 1.604) 6.693 5.339 ( -11.180 5.146 13.747) 18.451 5.339 ( 11.180 5.146 13.747) 18.452 5.795 ( -3.345 -3.348 2.504) 5.354 5.795 ( 3.345 -3.348 2.504) 5.354 6.414 ( -15.054 -2.428 1.095) 15.287 6.414 ( 15.054 -2.428 1.095) 15.287 6.673 ( -9.946 0.722 -4.836) 11.083 6.673 ( 9.946 0.722 -4.836) 11.083 7.099 ( -3.235 5.689 3.823) 7.579 7.099 ( 3.235 5.689 3.823) 7.579 7.536 ( -7.251 -5.531 -0.512) 9.134 7.536 ( 7.251 -5.531 -0.512) 9.134 7.742 ( -2.571 -9.420 -0.752) 9.794 7.742 ( 2.571 -9.420 -0.752) 9.794 8.086 ( -2.831 -0.682 -0.134) 2.915 8.086 ( 2.831 -0.682 -0.134) 2.915 8.312 ( -5.200 -0.573 -2.068) 5.625 8.312 ( 5.200 -0.573 -2.068) 5.625 8.450 ( -4.170 1.900 -2.963) 5.457 8.450 ( 4.170 1.900 -2.963) 5.457 8.753 ( -6.501 3.860 0.101) 7.561 8.753 ( 6.501 3.860 0.101) 7.561 9.179 ( -5.292 -1.904 -13.611) 14.727 9.179 ( 5.292 -1.904 -13.611) 14.727 9.446 ( -2.335 -4.530 -6.121) 7.965 9.446 ( 2.335 -4.530 -6.121) 7.965 9.769 ( -6.934 -3.398 4.575) 8.975 9.769 ( 6.934 -3.398 4.575) 8.975 10.013 ( -4.061 2.321 3.472) 5.825 10.013 ( 4.061 2.321 3.472) 5.825 10.305 ( -3.814 3.718 8.589) 10.107 10.305 ( 3.814 3.718 8.589) 10.107 10.672 ( -3.951 -12.116 5.440) 13.857 10.672 ( 3.951 -12.116 5.440) 13.857 11.060 ( -4.499 -4.646 -8.741) 10.874 11.060 ( 4.499 -4.646 -8.741) 10.874 11.385 ( -5.340 -3.135 -4.947) 7.926 11.385 ( 5.340 -3.135 -4.947) 7.926 11.593 ( -5.787 5.962 5.538) 9.985 11.593 ( 5.787 5.962 5.538) 9.985 12.127 ( -3.647 -5.411 6.009) 8.870 12.127 ( 3.647 -5.411 6.009) 8.870 12.821 ( -3.297 14.934 1.042) 15.330 12.821 ( 3.297 14.934 1.042) 15.330 13.542 ( -2.566 -7.268 -5.708) 9.591 13.542 ( 2.566 -7.268 -5.708) 9.591 14.177 ( -2.438 8.357 -11.278) 14.247 14.177 ( 2.438 8.357 -11.278) 14.247 14.884 ( -5.694 0.381 7.339) 9.297 14.884 ( 5.694 0.381 7.339) 9.297 15.415 ( -3.680 -8.781 2.826) 9.931 15.415 ( 3.680 -8.781 2.826) 9.931 15.983 ( -2.373 4.263 2.359) 5.419 15.983 ( 2.373 4.263 2.359) 5.419 16.701 ( -3.802 -3.180 -5.192) 7.177 16.701 ( 3.802 -3.180 -5.192) 7.177 18.241 ( -3.258 1.617 6.945) 7.839 18.241 ( 3.258 1.617 6.945) 7.839 19.197 ( -2.967 -3.210 -2.555) 5.063 19.197 ( 2.967 -3.210 -2.555) 5.063 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 14.961 14.961 10.749) 23.732 1.900 ( 16.504 16.504 7.373) 24.477 2.534 ( 10.831 10.831 -6.669) 16.706 2.606 ( 0.884 0.884 -1.604) 2.033 2.740 ( -3.146 -3.146 -4.401) 6.258 2.967 ( 4.725 4.725 -11.667) 13.445 3.099 ( 4.145 4.145 -2.496) 6.372 3.319 ( -2.004 -2.004 0.119) 2.837 3.346 ( 5.788 5.788 -4.965) 9.574 3.422 ( 3.827 3.827 7.096) 8.924 3.545 ( 7.740 7.740 2.498) 11.228 3.823 ( -1.915 -1.915 -3.568) 4.479 3.943 ( 9.137 9.137 7.334) 14.858 4.058 ( 5.725 5.725 0.105) 8.097 4.229 ( 1.493 1.493 -4.837) 5.278 4.281 ( 3.139 3.139 1.117) 4.578 4.403 ( 11.203 11.203 12.258) 20.032 4.633 ( 1.994 1.994 2.374) 3.686 4.656 ( 5.601 5.601 -0.466) 7.934 4.744 ( 1.094 1.094 -0.278) 1.572 4.775 ( 4.331 4.331 2.154) 6.493 4.947 ( 3.801 3.801 -0.468) 5.396 4.974 ( 5.284 5.284 1.986) 7.732 5.169 ( 5.510 5.510 0.853) 7.839 5.195 ( 8.100 8.100 1.291) 11.528 5.619 ( -1.920 -1.920 1.463) 3.084 5.701 ( -1.895 -1.895 1.826) 3.243 6.065 ( 0.232 0.232 0.706) 0.779 6.143 ( -5.026 -5.026 -4.510) 8.418 6.458 ( -0.862 -0.862 -5.643) 5.773 6.736 ( -1.225 -1.225 2.252) 2.841 6.902 ( -4.922 -4.922 0.377) 6.971 7.096 ( -2.160 -2.160 0.293) 3.069 7.353 ( -8.538 -8.538 -5.656) 13.333 7.477 ( -3.517 -3.517 -0.872) 5.050 7.686 ( -5.461 -5.461 2.808) 8.218 7.794 ( 0.418 0.418 5.399) 5.432 7.882 ( 1.241 1.241 2.786) 3.292 7.942 ( -3.981 -3.981 3.700) 6.737 8.014 ( -1.693 -1.693 -2.270) 3.299 8.234 ( -1.687 -1.687 -1.985) 3.104 8.255 ( -4.319 -4.319 6.868) 9.191 8.542 ( -0.588 -0.588 1.015) 1.312 8.689 ( 0.253 0.253 -12.738) 12.743 8.844 ( -4.471 -4.471 -1.185) 6.433 8.894 ( 2.304 2.304 -7.304) 7.997 9.009 ( -1.735 -1.735 -1.874) 3.087 9.305 ( -4.765 -4.765 2.165) 7.077 9.436 ( -7.224 -7.224 6.017) 11.856 9.586 ( -8.943 -8.943 -10.205) 16.251 9.636 ( 2.477 2.477 -4.747) 5.900 9.740 ( 2.475 2.475 8.309) 9.016 10.043 ( -1.806 -1.806 -1.147) 2.799 10.162 ( 0.727 0.727 -3.401) 3.553 10.256 ( 1.699 1.699 11.151) 11.407 10.288 ( -3.422 -3.422 -2.497) 5.446 10.425 ( -4.073 -4.073 -5.466) 7.940 10.574 ( -0.203 -0.203 -0.643) 0.704 10.859 ( 0.723 0.723 -1.221) 1.592 10.968 ( -0.819 -0.819 -1.154) 1.635 11.247 ( 2.296 2.296 1.951) 3.788 11.450 ( -1.282 -1.282 -6.056) 6.322 11.545 ( 5.132 5.132 7.498) 10.435 11.774 ( -3.325 -3.325 -1.494) 4.935 12.141 ( -2.752 -2.752 3.761) 5.412 12.265 ( -4.032 -4.032 3.850) 6.880 12.850 ( 9.960 9.960 3.208) 14.446 12.954 ( 4.815 4.815 -1.474) 6.967 13.349 ( -0.767 -0.767 -4.327) 4.461 13.426 ( 0.823 0.823 5.252) 5.379 14.242 ( 4.956 4.956 -22.585) 23.647 14.266 ( 4.663 4.663 -14.990) 16.377 14.868 ( 1.486 1.486 12.820) 12.991 15.051 ( -3.345 -3.345 3.324) 5.781 15.129 ( -1.954 -1.954 10.965) 11.308 15.391 ( -5.360 -5.360 4.385) 8.757 15.945 ( 3.767 3.767 -1.042) 5.429 16.089 ( 1.349 1.349 5.289) 5.623 16.553 ( 0.499 0.499 -4.738) 4.791 16.724 ( -1.597 -1.597 -14.634) 14.807 18.183 ( 1.886 1.886 8.153) 8.578 18.382 ( -3.121 -3.121 9.558) 10.528 19.182 ( -3.478 -3.478 -0.942) 5.008 19.308 ( -6.849 -6.849 -1.686) 9.831 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 14.617 5.500 2.485) 15.814 2.261 ( 18.881 5.180 5.916) 20.453 2.529 ( -6.384 3.649 -2.680) 7.827 2.699 ( 3.199 1.815 -6.722) 7.663 2.774 ( 7.100 0.473 -4.451) 8.394 3.015 ( -1.300 6.546 -3.501) 7.536 3.142 ( 0.381 0.669 -7.746) 7.784 3.247 ( -4.650 -2.555 -3.517) 6.366 3.386 ( 2.020 -0.151 -1.498) 2.519 3.501 ( 2.709 2.246 2.147) 4.123 3.641 ( -0.329 4.883 -4.599) 6.716 3.759 ( -3.553 2.276 0.111) 4.220 3.973 ( 4.509 0.364 2.959) 5.405 4.208 ( -1.574 0.765 -3.872) 4.249 4.324 ( 4.786 6.028 2.844) 8.206 4.389 ( 8.041 14.715 5.421) 17.623 4.595 ( 6.237 5.352 6.468) 10.459 4.646 ( 2.532 6.523 0.048) 6.997 4.751 ( 3.188 3.564 0.439) 4.802 4.872 ( 10.155 5.177 5.073) 12.476 4.891 ( 7.257 5.816 -2.329) 9.588 4.969 ( 0.327 3.792 -2.260) 4.426 5.142 ( 9.094 8.899 5.514) 13.867 5.263 ( 2.624 6.321 -0.470) 6.860 5.328 ( 6.441 7.511 3.363) 10.451 5.576 ( -1.549 0.764 8.089) 8.271 5.685 ( -0.344 -3.602 1.281) 3.839 5.916 ( -10.382 3.420 1.975) 11.108 6.201 ( 5.157 -4.898 2.221) 7.452 6.447 ( 2.104 -1.015 -4.626) 5.182 6.669 ( -6.967 -2.874 1.717) 7.729 6.811 ( -4.443 0.547 -3.927) 5.955 7.083 ( 1.017 -4.200 1.928) 4.732 7.280 ( 3.788 -4.330 -0.335) 5.763 7.423 ( -2.394 -3.005 2.130) 4.393 7.549 ( -7.930 -9.499 6.655) 14.051 7.608 ( -13.386 6.519 6.210) 16.132 7.799 ( -8.356 0.910 2.053) 8.652 8.008 ( 4.832 -0.258 -1.970) 5.224 8.056 ( 1.947 -3.689 0.482) 4.200 8.176 ( -1.830 -3.554 4.539) 6.048 8.241 ( 3.572 -2.898 2.289) 5.138 8.496 ( -3.186 0.575 -8.092) 8.715 8.637 ( -5.805 3.634 -6.509) 9.448 8.773 ( -0.788 -5.276 -5.174) 7.432 8.948 ( -5.055 2.562 -5.799) 8.108 9.006 ( 6.550 -3.638 -7.885) 10.877 9.209 ( -3.239 -3.808 -1.438) 5.202 9.299 ( -5.000 -7.327 -0.134) 8.871 9.440 ( -6.320 -6.690 -8.708) 12.670 9.674 ( 2.173 3.926 -2.114) 4.960 9.796 ( 1.027 -1.626 4.078) 4.509 9.998 ( -1.889 -2.359 -1.331) 3.302 10.089 ( -4.823 -0.712 -4.615) 6.714 10.248 ( 0.616 -4.731 -2.177) 5.244 10.319 ( 1.137 -6.178 2.593) 6.796 10.436 ( 3.269 -6.637 1.849) 7.626 10.556 ( -2.408 0.913 4.739) 5.393 10.827 ( 1.308 -6.870 -10.591) 12.692 10.993 ( -0.653 -2.355 -4.652) 5.255 11.302 ( 3.180 -0.890 2.819) 4.342 11.416 ( -2.005 3.313 2.238) 4.472 11.616 ( 2.216 1.201 11.436) 11.710 11.770 ( 0.987 0.732 5.745) 5.875 12.051 ( -3.016 2.666 9.928) 10.713 12.197 ( -4.045 -0.015 5.420) 6.763 12.988 ( 4.036 9.125 -3.743) 10.657 13.036 ( 3.040 4.791 -3.665) 6.755 13.372 ( 3.273 -3.004 -1.200) 4.602 13.462 ( 1.430 0.391 2.785) 3.155 14.303 ( 1.463 5.698 -20.796) 21.612 14.324 ( 1.463 5.507 -17.644) 18.541 14.869 ( -0.069 4.437 11.071) 11.928 14.976 ( -4.208 -1.537 4.949) 6.675 15.153 ( 3.505 -8.739 7.130) 11.811 15.303 ( -3.844 -7.984 7.171) 11.399 16.010 ( 2.977 3.649 0.238) 4.715 16.092 ( -0.908 2.902 3.971) 5.002 16.580 ( 2.117 -2.021 -5.481) 6.213 16.682 ( -2.578 -4.125 -10.352) 11.438 18.227 ( 2.539 2.338 8.504) 9.177 18.329 ( -2.530 0.415 8.665) 9.036 19.120 ( -2.229 -3.773 -2.713) 5.154 19.186 ( -5.331 -6.046 -3.142) 8.652 ======================= Grid point 103 (27/45) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( -10.172 1.653 -1.177) 10.372 2.307 ( 10.172 1.653 -1.177) 10.372 2.639 ( -10.787 -1.201 -1.443) 10.949 2.639 ( 10.787 -1.201 -1.443) 10.949 2.910 ( -6.802 5.251 -0.368) 8.601 2.910 ( 6.802 5.251 -0.368) 8.601 3.170 ( -3.199 -0.053 -9.316) 9.850 3.170 ( 3.199 -0.053 -9.316) 9.850 3.458 ( -4.822 0.321 -2.566) 5.472 3.458 ( 4.822 0.321 -2.566) 5.472 3.675 ( -4.328 5.963 2.326) 7.726 3.675 ( 4.328 5.963 2.326) 7.726 4.120 ( -7.503 -0.248 -1.897) 7.743 4.120 ( 7.503 -0.248 -1.897) 7.743 4.396 ( -3.540 6.957 2.696) 8.259 4.396 ( 3.540 6.957 2.696) 8.259 4.668 ( -1.598 3.351 0.498) 3.746 4.668 ( 1.598 3.351 0.498) 3.746 4.860 ( -6.454 9.216 0.119) 11.252 4.860 ( 6.454 9.216 0.119) 11.252 5.021 ( -4.093 6.030 0.234) 7.292 5.021 ( 4.093 6.030 0.234) 7.292 5.258 ( -6.119 4.211 3.709) 8.303 5.258 ( 6.119 4.211 3.709) 8.303 5.478 ( -7.601 6.831 8.874) 13.534 5.478 ( 7.601 6.831 8.874) 13.534 5.739 ( -6.531 -0.095 3.523) 7.421 5.739 ( 6.531 -0.095 3.523) 7.421 6.360 ( -11.931 -3.166 0.798) 12.370 6.360 ( 11.931 -3.166 0.798) 12.370 6.678 ( -8.914 -0.728 -4.644) 10.077 6.678 ( 8.914 -0.728 -4.644) 10.077 7.220 ( -12.508 5.346 3.866) 14.141 7.220 ( 12.508 5.346 3.866) 14.141 7.423 ( -6.193 -5.255 5.627) 9.881 7.423 ( 6.193 -5.255 5.627) 9.881 7.586 ( -10.739 -4.153 1.733) 11.643 7.586 ( 10.739 -4.153 1.733) 11.643 8.059 ( -1.152 -1.897 0.963) 2.419 8.059 ( 1.152 -1.897 0.963) 2.419 8.233 ( -5.800 -5.300 3.857) 8.753 8.233 ( 5.800 -5.300 3.857) 8.753 8.518 ( -6.032 2.116 -6.710) 9.267 8.518 ( 6.032 2.116 -6.710) 9.267 8.820 ( -5.661 1.716 -9.706) 11.366 8.820 ( 5.661 1.716 -9.706) 11.366 9.131 ( -5.366 -2.003 -5.680) 8.067 9.131 ( 5.366 -2.003 -5.680) 8.067 9.318 ( -5.645 -8.429 -6.141) 11.859 9.318 ( 5.645 -8.429 -6.141) 11.859 9.743 ( -4.616 0.976 2.541) 5.358 9.743 ( 4.616 0.976 2.541) 5.358 10.016 ( -2.982 -2.378 -3.420) 5.123 10.016 ( 2.982 -2.378 -3.420) 5.123 10.290 ( -3.053 -8.476 -2.158) 9.264 10.290 ( 3.053 -8.476 -2.158) 9.264 10.499 ( -3.009 -1.613 6.698) 7.518 10.499 ( 3.009 -1.613 6.698) 7.518 10.919 ( -5.998 -8.807 -11.987) 16.039 10.919 ( 5.998 -8.807 -11.987) 16.039 11.361 ( -3.239 2.103 4.141) 5.662 11.361 ( 3.239 2.103 4.141) 5.662 11.705 ( -6.381 4.033 13.959) 15.869 11.705 ( 6.381 4.033 13.959) 15.869 12.096 ( -5.688 1.904 7.658) 9.727 12.096 ( 5.688 1.904 7.658) 9.727 13.043 ( -1.754 5.246 -5.631) 7.893 13.043 ( 1.754 5.246 -5.631) 7.893 13.447 ( -3.107 -0.200 0.746) 3.201 13.447 ( 3.107 -0.200 0.746) 3.201 14.324 ( -0.961 5.821 -18.616) 19.529 14.324 ( 0.961 5.821 -18.616) 19.529 14.900 ( -3.186 1.334 7.393) 8.160 14.900 ( 3.186 1.334 7.393) 8.160 15.230 ( -3.942 -9.213 6.780) 12.099 15.230 ( 3.942 -9.213 6.780) 12.099 16.061 ( -2.201 3.435 1.979) 4.535 16.061 ( 2.201 3.435 1.979) 4.535 16.629 ( -2.757 -3.814 -6.960) 8.402 16.629 ( 2.757 -3.814 -6.960) 8.402 18.278 ( -2.685 2.069 8.559) 9.206 18.278 ( 2.685 2.069 8.559) 9.206 19.114 ( -1.765 -4.956 -3.554) 6.349 19.114 ( 1.765 -4.956 -3.554) 6.349 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 8.213 8.213 -0.028) 11.615 2.382 ( 5.488 5.488 1.426) 7.891 2.585 ( -2.778 -2.778 -4.411) 5.908 2.592 ( -1.491 -1.491 -3.090) 3.741 2.912 ( 7.683 7.683 -2.942) 11.256 3.112 ( 0.537 0.537 -1.513) 1.693 3.130 ( 0.452 0.452 -9.106) 9.128 3.211 ( -1.336 -1.336 -2.719) 3.311 3.379 ( 0.591 0.591 -5.053) 5.122 3.509 ( -2.445 -2.445 -0.872) 3.566 3.710 ( 2.654 2.654 -1.385) 4.001 3.810 ( 1.139 1.139 -2.385) 2.878 4.025 ( 6.279 6.279 1.390) 8.988 4.211 ( -0.020 -0.020 -4.685) 4.685 4.391 ( 3.436 3.436 4.440) 6.582 4.567 ( 0.893 0.893 -0.869) 1.533 4.654 ( 0.435 0.435 4.900) 4.939 4.706 ( -0.675 -0.675 2.579) 2.750 4.904 ( 9.972 9.972 1.900) 14.230 5.019 ( 6.505 6.505 -3.279) 9.766 5.035 ( 3.972 3.972 -1.734) 5.879 5.048 ( 11.650 11.650 6.691) 17.782 5.247 ( -0.204 -0.204 4.052) 4.063 5.385 ( 5.738 5.738 4.459) 9.259 5.470 ( 7.722 7.722 3.123) 11.358 5.543 ( -4.054 -4.054 4.844) 7.506 5.712 ( 6.001 6.001 2.777) 8.929 5.949 ( -3.504 -3.504 3.319) 5.964 6.174 ( 3.780 3.780 4.218) 6.809 6.406 ( -1.902 -1.902 -3.882) 4.722 6.606 ( -4.292 -4.292 5.315) 8.067 6.756 ( -6.032 -6.032 -4.438) 9.615 7.107 ( 5.636 5.636 3.353) 8.647 7.251 ( 2.901 2.901 3.564) 5.434 7.340 ( -4.600 -4.600 8.461) 10.674 7.384 ( -1.520 -1.520 6.510) 6.856 7.734 ( -3.232 -3.232 0.839) 4.647 7.818 ( -2.714 -2.714 0.765) 3.914 7.953 ( 1.581 1.581 1.011) 2.454 8.008 ( -0.646 -0.646 1.021) 1.371 8.111 ( -2.202 -2.202 6.341) 7.065 8.207 ( -2.175 -2.175 -0.135) 3.078 8.458 ( -3.049 -3.049 -9.220) 10.178 8.612 ( -6.641 -6.641 -4.213) 10.294 8.735 ( 1.977 1.977 -4.748) 5.510 8.888 ( -2.531 -2.531 -0.275) 3.590 9.016 ( -0.000 -0.000 -5.534) 5.534 9.151 ( 0.193 0.193 -4.970) 4.978 9.235 ( -2.497 -2.497 -5.165) 6.256 9.267 ( -8.475 -8.475 -5.124) 13.035 9.748 ( 0.900 0.900 -5.187) 5.341 9.802 ( 3.523 3.523 -2.040) 5.383 9.914 ( -6.440 -6.440 -0.010) 9.108 10.003 ( -4.144 -4.144 -10.196) 11.760 10.170 ( -4.329 -4.329 -8.937) 10.833 10.181 ( -3.718 -3.718 -7.790) 9.399 10.448 ( 3.495 3.495 4.293) 6.546 10.572 ( 0.059 0.059 -0.349) 0.359 10.699 ( -3.611 -3.611 -9.140) 10.470 10.905 ( -7.257 -7.257 -10.172) 14.450 11.351 ( 5.468 5.468 11.011) 13.455 11.493 ( 3.301 3.301 11.818) 12.707 11.623 ( 1.280 1.280 16.679) 16.777 11.801 ( -0.328 -0.328 12.982) 12.990 12.099 ( 2.829 2.829 12.483) 13.109 12.202 ( -0.102 -0.102 6.939) 6.940 13.024 ( -1.043 -1.043 -6.362) 6.531 13.071 ( -2.132 -2.132 -7.417) 8.006 13.425 ( 6.913 6.913 1.125) 9.841 13.519 ( 3.227 3.227 -0.097) 4.565 14.371 ( 1.593 1.593 -22.736) 22.847 14.389 ( 1.338 1.338 -20.770) 20.856 14.939 ( -0.737 -0.737 3.713) 3.857 14.956 ( 1.264 1.264 12.217) 12.347 15.026 ( -2.110 -2.110 6.152) 6.838 15.176 ( -5.237 -5.237 10.513) 12.860 16.070 ( 2.578 2.578 1.036) 3.791 16.124 ( 0.342 0.342 3.854) 3.884 16.556 ( -0.324 -0.324 -7.092) 7.107 16.611 ( -3.016 -3.016 -9.534) 10.445 18.274 ( 2.455 2.455 9.754) 10.354 18.332 ( -0.208 -0.208 9.687) 9.692 19.049 ( -3.070 -3.070 -4.207) 6.045 19.077 ( -4.625 -4.625 -4.255) 7.803 ======================= Grid point 112 (29/45) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( -6.828 3.496 -2.427) 8.046 2.359 ( 6.828 3.496 -2.427) 8.046 2.576 ( -2.843 -4.411 -3.266) 6.181 2.576 ( 2.843 -4.411 -3.266) 6.181 3.037 ( -5.515 5.484 1.583) 7.937 3.037 ( 5.515 5.484 1.583) 7.937 3.180 ( -2.672 2.510 -7.067) 7.961 3.180 ( 2.672 2.510 -7.067) 7.961 3.426 ( -4.265 -3.766 -5.591) 7.977 3.426 ( 4.265 -3.766 -5.591) 7.977 3.777 ( -3.538 3.759 0.367) 5.175 3.777 ( 3.538 3.759 0.367) 5.175 4.164 ( -5.676 4.335 -2.765) 7.659 4.164 ( 5.676 4.335 -2.765) 7.659 4.487 ( -6.179 3.142 1.136) 7.024 4.487 ( 6.179 3.142 1.136) 7.024 4.675 ( -1.803 -2.709 2.309) 3.990 4.675 ( 1.803 -2.709 2.309) 3.990 5.034 ( -3.041 7.270 0.295) 7.886 5.034 ( 3.041 7.270 0.295) 7.886 5.135 ( -4.115 4.400 1.406) 6.186 5.135 ( 4.115 4.400 1.406) 6.186 5.342 ( -9.763 3.408 3.692) 10.980 5.342 ( 9.763 3.408 3.692) 10.980 5.547 ( -1.940 3.632 6.833) 7.978 5.547 ( 1.940 3.632 6.833) 7.978 5.823 ( -6.814 4.332 3.948) 8.988 5.823 ( 6.814 4.332 3.948) 8.988 6.314 ( -9.109 0.504 0.838) 9.162 6.314 ( 9.109 0.504 0.838) 9.162 6.615 ( -6.742 -6.399 0.117) 9.296 6.615 ( 6.742 -6.399 0.117) 9.296 7.212 ( -5.134 -6.241 6.845) 10.591 7.212 ( 5.134 -6.241 6.845) 10.591 7.419 ( -10.188 7.846 5.902) 14.148 7.419 ( 10.188 7.846 5.902) 14.148 7.653 ( -8.980 7.854 -0.021) 11.931 7.653 ( 8.980 7.854 -0.021) 11.931 8.010 ( -0.951 -3.101 0.729) 3.325 8.010 ( 0.951 -3.101 0.729) 3.325 8.139 ( -4.504 -3.993 2.866) 6.667 8.139 ( 4.504 -3.993 2.866) 6.667 8.476 ( -5.454 -6.851 -5.799) 10.503 8.476 ( 5.454 -6.851 -5.799) 10.503 8.813 ( -5.266 -0.291 -1.233) 5.416 8.813 ( 5.266 -0.291 -1.233) 5.416 9.080 ( -6.360 -6.666 -4.481) 10.246 9.080 ( 6.360 -6.666 -4.481) 10.246 9.204 ( -2.687 0.452 -6.791) 7.317 9.204 ( 2.687 0.452 -6.791) 7.317 9.769 ( -3.058 -0.956 -3.890) 5.040 9.769 ( 3.058 -0.956 -3.890) 5.040 9.931 ( -4.520 -3.005 -7.002) 8.859 9.931 ( 4.520 -3.005 -7.002) 8.859 10.135 ( -1.234 -5.320 -10.449) 11.790 10.135 ( 1.234 -5.320 -10.449) 11.790 10.521 ( -3.958 2.446 0.956) 4.750 10.521 ( 3.958 2.446 0.956) 4.750 10.753 ( -7.156 -8.046 -11.344) 15.640 10.753 ( 7.156 -8.046 -11.344) 15.640 11.464 ( -5.088 7.613 15.344) 17.868 11.464 ( 5.088 7.613 15.344) 17.868 11.722 ( -6.712 -2.326 17.367) 18.763 11.722 ( 6.712 -2.326 17.367) 18.763 12.168 ( -3.377 4.365 10.114) 11.521 12.168 ( 3.377 4.365 10.114) 11.521 13.024 ( -1.502 -4.177 -7.300) 8.543 13.024 ( 1.502 -4.177 -7.300) 8.543 13.531 ( -2.617 5.973 -1.262) 6.642 13.531 ( 2.617 5.973 -1.262) 6.642 14.389 ( -0.749 1.147 -21.951) 21.994 14.389 ( 0.749 1.147 -21.951) 21.994 14.933 ( -1.017 1.884 6.896) 7.220 14.933 ( 1.017 1.884 6.896) 7.220 15.084 ( -4.532 -5.421 9.228) 11.622 15.084 ( 4.532 -5.421 9.228) 11.622 16.111 ( -1.521 1.688 2.511) 3.387 16.111 ( 1.521 1.688 2.511) 3.387 16.567 ( -1.437 -2.288 -8.155) 8.591 16.567 ( 1.437 -2.288 -8.155) 8.591 18.315 ( -1.562 1.563 10.278) 10.513 18.315 ( 1.562 1.563 10.278) 10.513 19.022 ( -0.716 -3.940 -4.869) 6.304 19.022 ( 0.716 -3.940 -4.869) 6.304 ======================= Grid point 125 (30/45) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 0.000 0.000 -4.212) 4.212 2.414 ( 0.000 0.000 -4.212) 4.212 2.511 ( 0.000 0.000 -3.416) 3.416 2.511 ( 0.000 0.000 -3.416) 3.416 3.081 ( 0.000 0.000 1.990) 1.990 3.081 ( 0.000 0.000 1.990) 1.990 3.255 ( -0.000 -0.000 -0.108) 0.108 3.255 ( 0.000 0.000 -0.108) 0.108 3.350 ( -0.000 -0.000 -11.666) 11.666 3.350 ( 0.000 0.000 -11.666) 11.666 3.813 ( 0.000 0.000 -0.992) 0.992 3.813 ( 0.000 0.000 -0.992) 0.992 4.226 ( 0.000 0.000 -2.047) 2.047 4.226 ( 0.000 0.000 -2.047) 2.047 4.527 ( 0.000 0.000 -5.327) 5.327 4.527 ( 0.000 0.000 -5.327) 5.327 4.620 ( -0.000 -0.000 8.059) 8.059 4.620 ( 0.000 0.000 8.059) 8.059 5.118 ( 0.000 0.000 -2.654) 2.654 5.118 ( 0.000 0.000 -2.654) 2.654 5.162 ( 0.000 0.000 6.309) 6.309 5.162 ( 0.000 0.000 6.309) 6.309 5.370 ( 0.000 0.000 -0.057) 0.057 5.370 ( 0.000 0.000 -0.057) 0.057 5.633 ( 0.000 0.000 9.724) 9.724 5.633 ( 0.000 0.000 9.724) 9.724 5.824 ( 0.000 0.000 2.332) 2.332 5.824 ( 0.000 0.000 2.332) 2.332 6.420 ( 0.000 0.000 2.822) 2.822 6.420 ( 0.000 0.000 2.822) 2.822 6.455 ( -0.000 -0.000 1.365) 1.365 6.455 ( 0.000 0.000 1.365) 1.365 7.138 ( 0.000 0.000 8.394) 8.394 7.138 ( 0.000 0.000 8.394) 8.394 7.553 ( -0.000 -0.000 3.379) 3.379 7.553 ( 0.000 0.000 3.379) 3.379 7.748 ( 0.000 0.000 0.603) 0.603 7.748 ( 0.000 0.000 0.603) 0.603 7.963 ( 0.000 0.000 -1.048) 1.048 7.963 ( 0.000 0.000 -1.048) 1.048 8.101 ( 0.000 0.000 2.260) 2.260 8.101 ( 0.000 0.000 2.260) 2.260 8.360 ( 0.000 0.000 -2.594) 2.594 8.360 ( 0.000 0.000 -2.594) 2.594 8.832 ( 0.000 0.000 1.415) 1.415 8.832 ( 0.000 0.000 1.415) 1.415 8.977 ( 0.000 0.000 -1.240) 1.240 8.977 ( 0.000 0.000 -1.240) 1.240 9.232 ( 0.000 0.000 -9.040) 9.040 9.232 ( 0.000 0.000 -9.040) 9.040 9.722 ( 0.000 0.000 -9.363) 9.363 9.722 ( 0.000 0.000 -9.363) 9.363 9.941 ( 0.000 0.000 -3.575) 3.575 9.941 ( 0.000 0.000 -3.575) 3.575 10.075 ( -0.000 -0.000 -15.460) 15.460 10.075 ( 0.000 0.000 -15.460) 15.460 10.578 ( 0.000 0.000 -1.245) 1.245 10.578 ( 0.000 0.000 -1.245) 1.245 10.637 ( 0.000 0.000 -11.897) 11.897 10.637 ( 0.000 0.000 -11.897) 11.897 11.597 ( -0.000 -0.000 25.338) 25.338 11.597 ( 0.000 0.000 25.338) 25.338 11.644 ( 0.000 0.000 12.934) 12.934 11.644 ( 0.000 0.000 12.934) 12.934 12.220 ( 0.000 0.000 11.819) 11.819 12.220 ( 0.000 0.000 11.819) 11.819 12.972 ( -0.000 -0.000 -8.120) 8.120 12.972 ( 0.000 0.000 -8.120) 8.120 13.599 ( 0.000 0.000 -3.272) 3.272 13.599 ( 0.000 0.000 -3.272) 3.272 14.394 ( 0.000 0.000 -22.166) 22.166 14.394 ( 0.000 0.000 -22.166) 22.166 14.959 ( -0.000 -0.000 6.905) 6.905 14.959 ( 0.000 0.000 6.905) 6.905 15.026 ( 0.000 0.000 9.183) 9.183 15.026 ( 0.000 0.000 9.183) 9.183 16.127 ( 0.000 0.000 2.848) 2.848 16.127 ( 0.000 0.000 2.848) 2.848 16.545 ( 0.000 0.000 -8.497) 8.497 16.545 ( 0.000 0.000 -8.497) 8.497 18.332 ( 0.000 0.000 11.124) 11.124 18.332 ( 0.000 0.000 11.124) 11.124 18.981 ( 0.000 0.000 -5.596) 5.596 18.981 ( 0.000 0.000 -5.596) 5.596 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 0.000 0.000 31.857) 31.857 1.427 ( 0.000 0.000 34.473) 34.473 1.885 ( 0.000 0.000 -17.466) 17.466 2.033 ( -0.000 0.000 -22.799) 22.799 2.398 ( 0.000 0.000 41.585) 41.585 2.739 ( 0.000 0.000 3.909) 3.909 2.795 ( -0.000 -0.000 0.009) 0.009 2.818 ( 0.000 0.000 -0.653) 0.653 2.853 ( -0.000 -0.000 -3.984) 3.984 3.121 ( 0.000 0.000 -25.706) 25.706 3.696 ( -0.000 -0.000 2.962) 2.962 3.739 ( 0.000 0.000 17.169) 17.169 3.835 ( -0.000 0.000 -10.255) 10.255 4.049 ( 0.000 0.000 -14.300) 14.300 4.107 ( 0.000 0.000 4.989) 4.989 4.222 ( 0.000 0.000 -6.327) 6.327 4.312 ( -0.000 0.000 14.134) 14.134 4.498 ( 0.000 0.000 -1.066) 1.066 4.562 ( -0.000 -0.000 2.743) 2.743 4.589 ( 0.000 0.000 -0.064) 0.064 4.784 ( 0.000 0.000 -0.745) 0.745 4.820 ( 0.000 0.000 5.307) 5.307 4.870 ( 0.000 0.000 -5.484) 5.484 4.889 ( 0.000 0.000 -1.797) 1.797 5.098 ( 0.000 0.000 -1.981) 1.981 5.178 ( 0.000 0.000 -18.361) 18.361 5.757 ( -0.000 0.000 10.498) 10.498 5.974 ( 0.000 0.000 -10.934) 10.934 6.560 ( -0.000 0.000 3.922) 3.922 6.561 ( 0.000 0.000 2.474) 2.474 6.600 ( 0.000 0.000 -1.224) 1.224 6.622 ( -0.000 0.000 -3.723) 3.723 7.458 ( 0.000 0.000 2.824) 2.824 7.514 ( 0.000 0.000 0.900) 0.900 7.519 ( 0.000 0.000 1.128) 1.128 7.664 ( 0.000 0.000 -11.185) 11.185 7.846 ( -0.000 -0.000 2.526) 2.526 8.012 ( 0.000 0.000 -10.392) 10.392 8.242 ( -0.000 0.000 0.246) 0.246 8.252 ( -0.000 -0.000 -0.583) 0.583 8.467 ( 0.000 0.000 3.250) 3.250 8.529 ( 0.000 0.000 -3.629) 3.629 8.640 ( 0.000 0.000 5.297) 5.297 8.751 ( -0.000 -0.000 -6.463) 6.463 8.829 ( -0.000 0.000 -2.028) 2.028 8.839 ( 0.000 0.000 -2.718) 2.718 9.404 ( 0.000 0.000 17.032) 17.032 9.499 ( -0.000 -0.000 6.174) 6.174 9.658 ( -0.000 0.000 23.670) 23.670 9.895 ( 0.000 0.000 4.109) 4.109 9.917 ( 0.000 0.000 0.533) 0.533 9.927 ( -0.000 -0.000 -0.276) 0.276 10.037 ( -0.000 -0.000 9.532) 9.532 10.084 ( 0.000 0.000 5.024) 5.024 10.295 ( -0.000 0.000 -15.636) 15.636 10.307 ( 0.000 0.000 -5.369) 5.369 10.467 ( 0.000 -0.000 9.673) 9.673 10.583 ( -0.000 0.000 0.237) 0.237 10.623 ( -0.000 -0.000 1.659) 1.659 10.844 ( 0.000 0.000 -13.693) 13.693 10.904 ( 0.000 0.000 -4.489) 4.489 11.078 ( 0.000 0.000 -19.577) 19.577 11.276 ( -0.000 -0.000 7.060) 7.060 11.407 ( 0.000 0.000 -5.440) 5.440 12.685 ( -0.000 0.000 2.886) 2.886 12.734 ( 0.000 0.000 -1.678) 1.678 12.860 ( 0.000 0.000 13.885) 13.885 12.873 ( 0.000 0.000 8.249) 8.249 13.084 ( 0.000 0.000 -9.231) 9.231 13.111 ( 0.000 0.000 -16.537) 16.537 13.558 ( -0.000 0.000 16.597) 16.597 13.875 ( -0.000 0.000 -15.351) 15.351 15.151 ( 0.000 0.000 13.105) 13.105 15.302 ( -0.000 -0.000 6.818) 6.818 15.365 ( 0.000 0.000 -9.065) 9.065 15.459 ( 0.000 0.000 -8.906) 8.906 15.769 ( 0.000 0.000 2.269) 2.269 15.790 ( 0.000 0.000 0.054) 0.054 16.274 ( -0.000 0.000 7.817) 7.817 16.409 ( -0.000 0.000 -6.049) 6.049 18.364 ( 0.000 0.000 14.620) 14.620 18.675 ( 0.000 0.000 -16.971) 16.971 19.734 ( 0.000 0.000 8.251) 8.251 19.867 ( -0.000 0.000 -5.502) 5.502 ======================= Grid point 163 (32/45) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 11.186 0.000 29.605) 31.648 1.586 ( 16.203 0.000 28.264) 32.579 1.971 ( 7.851 0.000 -14.280) 16.296 2.164 ( 11.281 0.000 -27.126) 29.378 2.550 ( 9.294 0.000 25.443) 27.087 2.679 ( -6.366 0.000 -0.912) 6.431 2.798 ( 11.689 0.000 6.007) 13.142 2.918 ( 9.198 0.000 6.109) 11.042 2.966 ( 6.934 0.000 -1.942) 7.200 3.246 ( 11.663 0.000 -19.074) 22.357 3.553 ( -7.021 0.000 7.182) 10.044 3.729 ( -7.765 0.000 -10.536) 13.088 3.873 ( 4.736 0.000 8.768) 9.965 4.042 ( -4.207 0.000 -4.142) 5.904 4.173 ( 5.645 0.000 -1.066) 5.745 4.239 ( 2.292 0.000 -4.580) 5.121 4.314 ( 1.402 0.000 15.561) 15.624 4.479 ( 0.363 0.000 -0.043) 0.365 4.572 ( 0.259 0.000 0.427) 0.499 4.604 ( 3.149 0.000 -0.411) 3.175 4.767 ( -1.069 0.000 2.160) 2.410 4.850 ( 0.717 0.000 -0.895) 1.147 4.916 ( 5.348 0.000 1.162) 5.473 4.947 ( 3.024 0.000 0.288) 3.038 5.015 ( -3.000 0.000 1.647) 3.422 5.225 ( 3.446 0.000 -24.434) 24.675 5.782 ( 2.654 0.000 9.600) 9.960 5.985 ( 0.363 0.000 -10.667) 10.673 6.390 ( -8.457 0.000 5.142) 9.898 6.472 ( -7.228 0.000 -2.847) 7.768 6.721 ( 7.151 0.000 1.059) 7.229 6.773 ( 8.131 0.000 -4.003) 9.063 7.366 ( -9.031 0.000 1.303) 9.124 7.402 ( -1.917 0.000 -3.796) 4.252 7.572 ( 1.312 0.000 3.954) 4.166 7.740 ( 2.319 0.000 -8.267) 8.586 7.865 ( 1.025 0.000 6.400) 6.482 8.033 ( -2.717 0.000 -5.768) 6.376 8.154 ( -4.477 0.000 -2.823) 5.293 8.180 ( -6.714 0.000 -3.851) 7.740 8.390 ( -5.888 0.000 5.290) 7.915 8.458 ( -7.058 0.000 -0.152) 7.060 8.587 ( 0.934 0.000 0.291) 0.979 8.660 ( -5.014 0.000 -5.932) 7.767 8.867 ( -0.137 0.000 5.350) 5.351 8.980 ( 6.949 0.000 -5.695) 8.984 9.271 ( -9.637 0.000 16.019) 18.694 9.473 ( -5.228 0.000 -1.513) 5.442 9.729 ( -4.604 0.000 18.142) 18.717 9.815 ( 1.489 0.000 14.325) 14.402 9.877 ( -3.814 0.000 -0.189) 3.818 9.917 ( -3.309 0.000 5.259) 6.213 10.009 ( -3.297 0.000 1.357) 3.565 10.120 ( 3.189 0.000 -7.671) 8.308 10.264 ( -3.962 0.000 -9.119) 9.942 10.329 ( 4.742 0.000 -12.503) 13.372 10.485 ( 1.413 0.000 6.303) 6.460 10.556 ( 5.852 0.000 -2.098) 6.217 10.714 ( -0.297 0.000 -0.052) 0.301 10.845 ( 4.229 0.000 13.666) 14.305 10.942 ( 7.782 0.000 -15.702) 17.524 11.164 ( 4.757 0.000 -12.868) 13.720 11.361 ( 5.937 0.000 6.398) 8.728 11.519 ( 10.447 0.000 -10.022) 14.477 12.466 ( -14.680 0.000 2.712) 14.928 12.524 ( -13.052 0.000 -1.896) 13.189 12.861 ( -0.075 0.000 11.839) 11.840 12.941 ( 0.391 0.000 11.844) 11.850 13.174 ( 6.186 0.000 -11.789) 13.313 13.302 ( 12.460 0.000 -14.666) 19.244 13.612 ( 5.406 0.000 12.231) 13.372 13.876 ( 0.581 0.000 -13.812) 13.824 15.120 ( -2.910 0.000 11.924) 12.274 15.244 ( -4.053 0.000 1.201) 4.227 15.376 ( 1.034 0.000 0.401) 1.109 15.466 ( 0.724 0.000 -7.305) 7.341 15.785 ( 4.133 0.000 7.324) 8.410 15.938 ( 7.947 0.000 -7.615) 11.007 16.335 ( 6.689 0.000 4.007) 7.797 16.435 ( 2.797 0.000 -5.313) 6.005 18.352 ( -1.095 0.000 13.529) 13.573 18.627 ( -4.727 0.000 -13.871) 14.654 19.616 ( -11.465 0.000 7.893) 13.919 19.709 ( -12.677 0.000 -1.676) 12.787 ======================= Grid point 164 (33/45) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 16.666 0.000 20.564) 26.469 1.979 ( 21.208 0.000 13.650) 25.221 2.150 ( 10.548 0.000 -4.763) 11.573 2.410 ( 12.812 0.000 -22.814) 26.166 2.569 ( -2.672 0.000 1.501) 3.064 2.647 ( 2.848 0.000 -6.946) 7.507 3.073 ( 7.891 0.000 5.627) 9.691 3.116 ( 7.655 0.000 1.962) 7.902 3.252 ( 24.146 0.000 14.223) 28.023 3.385 ( -2.985 0.000 -1.112) 3.185 3.560 ( 2.972 0.000 -4.476) 5.373 3.637 ( 10.650 0.000 -9.100) 14.008 3.848 ( -6.936 0.000 2.903) 7.519 3.893 ( -10.537 0.000 -0.913) 10.576 4.252 ( 2.713 0.000 2.773) 3.880 4.282 ( 0.845 0.000 1.489) 1.712 4.405 ( 7.375 0.000 10.410) 12.758 4.526 ( 3.129 0.000 -3.447) 4.655 4.619 ( 2.854 0.000 4.354) 5.206 4.710 ( 6.252 0.000 -2.562) 6.757 4.768 ( 1.934 0.000 3.414) 3.924 4.830 ( -1.557 0.000 -1.485) 2.152 4.940 ( 3.139 0.000 5.659) 6.471 5.024 ( 0.773 0.000 -2.290) 2.417 5.069 ( 8.387 0.000 6.233) 10.449 5.374 ( 11.979 0.000 -22.315) 25.327 5.856 ( 3.672 0.000 5.774) 6.843 5.967 ( -2.262 0.000 -3.838) 4.455 6.236 ( -6.326 0.000 2.274) 6.723 6.334 ( -5.286 0.000 -6.216) 8.159 6.810 ( 1.367 0.000 3.698) 3.943 6.909 ( 5.078 0.000 -7.130) 8.753 7.226 ( -4.781 0.000 7.673) 9.041 7.426 ( 2.035 0.000 -11.548) 11.726 7.523 ( -6.998 0.000 3.465) 7.809 7.616 ( -11.370 0.000 -4.744) 12.320 7.858 ( -9.026 0.000 5.695) 10.672 7.942 ( 3.408 0.000 0.692) 3.478 8.005 ( -6.041 0.000 2.402) 6.501 8.184 ( -0.142 0.000 -9.768) 9.769 8.265 ( -7.240 0.000 7.135) 10.165 8.360 ( -3.024 0.000 -0.367) 3.046 8.568 ( -4.025 0.000 -0.151) 4.027 8.629 ( 1.220 0.000 0.112) 1.225 8.766 ( -6.284 0.000 7.002) 9.409 8.994 ( -7.932 0.000 -9.126) 12.091 9.159 ( -2.341 0.000 1.914) 3.024 9.280 ( -11.766 0.000 -7.499) 13.952 9.568 ( -7.668 0.000 14.297) 16.224 9.701 ( -9.728 0.000 -0.516) 9.742 9.808 ( -6.632 0.000 2.963) 7.264 9.904 ( -4.148 0.000 -6.253) 7.504 9.954 ( 5.509 0.000 13.451) 14.535 10.160 ( 0.462 0.000 -9.498) 9.510 10.258 ( 3.311 0.000 4.020) 5.208 10.467 ( 8.111 0.000 -9.977) 12.858 10.562 ( 3.382 0.000 9.712) 10.284 10.680 ( 7.145 0.000 8.048) 10.762 10.805 ( 10.162 0.000 -10.450) 14.577 10.917 ( 2.314 0.000 -3.606) 4.285 11.112 ( 8.866 0.000 0.998) 8.922 11.291 ( 7.570 0.000 -5.039) 9.094 11.436 ( 1.454 0.000 10.284) 10.386 11.701 ( 5.216 0.000 -16.690) 17.486 12.228 ( -8.554 0.000 4.423) 9.630 12.316 ( -7.568 0.000 -3.624) 8.391 12.846 ( -1.744 0.000 12.202) 12.326 12.907 ( -2.374 0.000 9.569) 9.859 13.285 ( 4.537 0.000 -6.168) 7.657 13.448 ( 2.803 0.000 -15.747) 15.995 13.746 ( 7.416 0.000 4.489) 8.669 13.912 ( 2.942 0.000 -10.681) 11.079 15.057 ( -3.025 0.000 11.516) 11.907 15.171 ( -3.714 0.000 0.397) 3.735 15.406 ( 2.037 0.000 1.922) 2.801 15.482 ( 0.783 0.000 -5.781) 5.834 15.882 ( 4.890 0.000 8.483) 9.792 16.024 ( 1.631 0.000 -3.862) 4.192 16.492 ( 6.813 0.000 -2.432) 7.234 16.526 ( 6.955 0.000 -5.141) 8.649 18.328 ( -1.143 0.000 10.669) 10.730 18.511 ( -6.523 0.000 -6.526) 9.227 19.373 ( -11.206 0.000 6.822) 13.120 19.468 ( -11.631 0.000 -2.781) 11.959 ======================= Grid point 165 (34/45) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 11.650 0.000 7.945) 14.102 2.225 ( 4.654 0.000 -6.291) 7.825 2.426 ( 11.721 0.000 5.610) 12.995 2.590 ( 12.125 0.000 4.067) 12.789 2.629 ( 4.334 0.000 -12.754) 13.470 2.735 ( 5.984 0.000 -6.442) 8.792 3.155 ( 0.004 0.000 8.601) 8.601 3.247 ( 5.663 0.000 3.286) 6.547 3.332 ( -0.758 0.000 -5.829) 5.878 3.383 ( -1.084 0.000 -6.723) 6.810 3.619 ( -13.575 0.000 3.146) 13.935 3.685 ( -11.177 0.000 -3.435) 11.693 3.862 ( 22.179 0.000 8.194) 23.644 3.983 ( 17.630 0.000 -4.354) 18.160 4.282 ( 0.376 0.000 3.201) 3.223 4.285 ( -0.178 0.000 2.356) 2.362 4.507 ( -2.772 0.000 3.581) 4.529 4.557 ( 3.421 0.000 -2.160) 4.046 4.661 ( 3.246 0.000 0.494) 3.283 4.704 ( -3.680 0.000 -2.968) 4.728 4.791 ( -2.496 0.000 3.813) 4.557 4.849 ( 0.834 0.000 -1.547) 1.758 5.065 ( 6.180 0.000 1.014) 6.263 5.103 ( 6.569 0.000 -2.286) 6.955 5.303 ( 16.948 0.000 18.111) 24.804 5.607 ( 9.024 0.000 -7.904) 11.996 5.840 ( -2.606 0.000 3.963) 4.743 5.905 ( -4.450 0.000 -1.774) 4.791 6.262 ( 8.842 0.000 -0.281) 8.847 6.325 ( 5.561 0.000 -5.921) 8.123 6.768 ( -5.701 0.000 4.158) 7.056 6.859 ( -13.512 0.000 -4.786) 14.334 7.161 ( -3.618 0.000 7.885) 8.675 7.309 ( -12.152 0.000 -2.226) 12.354 7.351 ( -2.462 0.000 -0.045) 2.462 7.534 ( -1.284 0.000 -13.253) 13.315 7.791 ( 2.067 0.000 7.950) 8.215 7.900 ( -1.821 0.000 -1.926) 2.651 7.985 ( -1.617 0.000 2.823) 3.254 8.122 ( -5.565 0.000 -10.855) 12.198 8.152 ( -2.774 0.000 8.116) 8.577 8.282 ( -4.977 0.000 -1.695) 5.258 8.513 ( -1.861 0.000 4.037) 4.445 8.646 ( 1.981 0.000 1.692) 2.606 8.700 ( -7.436 0.000 -2.290) 7.780 8.801 ( -1.278 0.000 -9.532) 9.617 9.050 ( -8.649 0.000 -1.428) 8.766 9.082 ( -10.092 0.000 -6.416) 11.958 9.477 ( -0.776 0.000 7.949) 7.987 9.566 ( -4.044 0.000 0.228) 4.050 9.734 ( -0.730 0.000 1.009) 1.245 9.834 ( -3.562 0.000 -7.109) 7.952 10.038 ( 3.454 0.000 8.044) 8.754 10.148 ( -1.717 0.000 -3.923) 4.283 10.356 ( 6.065 0.000 11.962) 13.412 10.542 ( -1.739 0.000 12.545) 12.665 10.648 ( 7.316 0.000 -11.175) 13.357 10.839 ( 2.267 0.000 -0.589) 2.342 10.911 ( 7.300 0.000 -4.694) 8.679 11.083 ( 13.088 0.000 -9.765) 16.329 11.254 ( 1.951 0.000 11.388) 11.554 11.351 ( 0.115 0.000 2.243) 2.246 11.469 ( 2.454 0.000 2.890) 3.791 11.653 ( -8.676 0.000 -11.956) 14.772 12.170 ( 1.281 0.000 0.758) 1.489 12.232 ( -1.696 0.000 -3.510) 3.898 12.810 ( -1.249 0.000 12.238) 12.302 12.861 ( -2.580 0.000 8.412) 8.799 13.354 ( 2.913 0.000 -6.534) 7.154 13.451 ( -1.627 0.000 -13.225) 13.325 13.876 ( 5.679 0.000 -0.350) 5.690 13.963 ( 1.582 0.000 -8.160) 8.312 15.019 ( -0.659 0.000 10.008) 10.030 15.097 ( -3.747 0.000 2.322) 4.408 15.448 ( 2.071 0.000 -0.216) 2.082 15.491 ( 0.041 0.000 -4.454) 4.454 15.961 ( 3.204 0.000 6.234) 7.009 16.031 ( -0.536 0.000 0.095) 0.545 16.597 ( 4.479 0.000 -1.087) 4.609 16.640 ( 3.487 0.000 -5.602) 6.598 18.316 ( 0.055 0.000 7.149) 7.149 18.399 ( -4.641 0.000 -0.191) 4.645 19.216 ( -4.786 0.000 2.246) 5.287 19.277 ( -7.536 0.000 -3.437) 8.283 ======================= Grid point 166 (35/45) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -4.148 0.000 -1.883) 4.556 2.220 ( 4.148 0.000 -1.883) 4.556 2.598 ( -6.909 0.000 -1.690) 7.113 2.598 ( 6.909 0.000 -1.690) 7.113 2.798 ( -2.444 0.000 -2.346) 3.388 2.798 ( 2.444 0.000 -2.346) 3.388 3.197 ( -7.835 0.000 6.140) 9.954 3.197 ( 7.835 0.000 6.140) 9.954 3.419 ( -6.294 0.000 -0.800) 6.344 3.419 ( 6.294 0.000 -0.800) 6.344 3.462 ( -10.243 0.000 -5.100) 11.442 3.462 ( 10.243 0.000 -5.100) 11.442 4.178 ( -5.841 0.000 3.343) 6.730 4.178 ( 5.841 0.000 3.343) 6.730 4.266 ( -1.155 0.000 0.586) 1.295 4.266 ( 1.155 0.000 0.586) 1.295 4.485 ( -6.079 0.000 -0.700) 6.119 4.485 ( 6.079 0.000 -0.700) 6.119 4.706 ( -1.966 0.000 0.866) 2.148 4.706 ( 1.966 0.000 0.866) 2.148 4.794 ( -5.103 0.000 -2.748) 5.795 4.794 ( 5.103 0.000 -2.748) 5.795 5.148 ( -1.528 0.000 -0.533) 1.618 5.148 ( 1.528 0.000 -0.533) 1.618 5.602 ( -9.669 0.000 12.540) 15.835 5.602 ( 9.669 0.000 12.540) 15.835 5.852 ( -1.753 0.000 -0.659) 1.873 5.852 ( 1.753 0.000 -0.659) 1.873 6.477 ( -14.831 0.000 3.004) 15.132 6.477 ( 14.831 0.000 3.004) 15.132 6.584 ( -11.309 0.000 -4.332) 12.110 6.584 ( 11.309 0.000 -4.332) 12.110 7.135 ( -3.049 0.000 6.540) 7.216 7.135 ( 3.049 0.000 6.540) 7.216 7.439 ( -7.002 0.000 -12.937) 14.710 7.439 ( 7.002 0.000 -12.937) 14.710 7.863 ( -3.436 0.000 5.394) 6.395 7.863 ( 3.436 0.000 5.394) 6.395 8.001 ( -4.628 0.000 -4.855) 6.707 8.001 ( 4.628 0.000 -4.855) 6.707 8.184 ( -4.695 0.000 -0.280) 4.704 8.184 ( 4.695 0.000 -0.280) 4.704 8.521 ( -3.909 0.000 0.839) 3.997 8.521 ( 3.909 0.000 0.839) 3.997 8.790 ( -6.067 0.000 -4.684) 7.664 8.790 ( 6.067 0.000 -4.684) 7.664 8.937 ( -2.390 0.000 -2.270) 3.296 8.937 ( 2.390 0.000 -2.270) 3.296 9.505 ( -2.638 0.000 4.582) 5.287 9.505 ( 2.638 0.000 4.582) 5.287 9.765 ( -3.234 0.000 -5.202) 6.125 9.765 ( 3.234 0.000 -5.202) 6.125 10.100 ( -2.950 0.000 2.259) 3.716 10.100 ( 2.950 0.000 2.259) 3.716 10.470 ( -5.194 0.000 14.315) 15.228 10.470 ( 5.194 0.000 14.315) 15.228 10.778 ( -5.561 0.000 -13.355) 14.467 10.778 ( 5.561 0.000 -13.355) 14.467 11.120 ( -10.854 0.000 9.303) 14.295 11.120 ( 10.854 0.000 9.303) 14.295 11.326 ( -9.760 0.000 -9.640) 13.718 11.326 ( 9.760 0.000 -9.640) 13.718 11.505 ( -4.288 0.000 3.891) 5.790 11.505 ( 4.288 0.000 3.891) 5.790 12.207 ( -1.698 0.000 -2.851) 3.319 12.207 ( 1.698 0.000 -2.851) 3.319 12.815 ( -1.709 0.000 10.093) 10.236 12.815 ( 1.709 0.000 10.093) 10.236 13.407 ( -2.602 0.000 -9.557) 9.905 13.407 ( 2.602 0.000 -9.557) 9.905 13.956 ( -2.387 0.000 -4.519) 5.111 13.956 ( 2.387 0.000 -4.519) 5.111 15.035 ( -2.263 0.000 6.220) 6.619 15.035 ( 2.263 0.000 6.220) 6.619 15.480 ( -1.154 0.000 -2.652) 2.892 15.480 ( 1.154 0.000 -2.652) 2.892 16.009 ( -1.790 0.000 3.208) 3.674 16.009 ( 1.790 0.000 3.208) 3.674 16.658 ( -1.412 0.000 -2.700) 3.046 16.658 ( 1.412 0.000 -2.700) 3.046 18.335 ( -2.005 0.000 3.791) 4.288 18.335 ( 2.005 0.000 3.791) 4.288 19.186 ( -1.645 0.000 -1.586) 2.285 19.186 ( 1.645 0.000 -1.586) 2.285 ======================= Grid point 172 (36/45) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 10.062 10.062 25.202) 28.941 1.678 ( 11.259 11.259 28.048) 32.252 2.048 ( 7.066 7.066 -13.298) 16.634 2.259 ( 8.606 8.606 -27.054) 29.665 2.588 ( 1.514 1.514 8.383) 8.652 2.680 ( -1.749 -1.749 -4.954) 5.537 2.925 ( 12.596 12.596 11.112) 20.995 2.993 ( 11.023 11.023 9.838) 18.433 3.047 ( 6.753 6.753 2.235) 9.809 3.344 ( 8.641 8.641 -12.960) 17.813 3.499 ( -3.364 -3.364 5.525) 7.291 3.673 ( -4.195 -4.195 -11.427) 12.875 3.899 ( 1.182 1.182 9.133) 9.285 4.052 ( -1.244 -1.244 -3.775) 4.165 4.194 ( 2.100 2.100 -2.051) 3.609 4.220 ( -1.767 -1.767 -2.485) 3.524 4.344 ( 4.413 4.413 17.001) 18.111 4.518 ( 4.083 4.083 -0.464) 5.792 4.583 ( 1.349 1.349 -0.831) 2.080 4.615 ( 2.353 2.353 -0.944) 3.459 4.772 ( -0.074 -0.074 4.046) 4.047 4.867 ( 0.347 0.347 -2.273) 2.325 4.944 ( 0.220 0.220 3.474) 3.488 4.982 ( 3.798 3.798 3.569) 6.449 5.006 ( 3.248 3.248 -0.529) 4.624 5.267 ( 4.256 4.256 -25.234) 25.942 5.793 ( 1.456 1.456 8.743) 8.982 5.982 ( -0.695 -0.695 -10.467) 10.513 6.308 ( -5.527 -5.527 7.035) 10.517 6.436 ( -4.446 -4.446 -5.744) 8.516 6.758 ( 3.824 3.824 3.749) 6.581 6.859 ( 5.653 5.653 -6.780) 10.482 7.266 ( -7.088 -7.088 3.393) 10.583 7.365 ( -2.936 -2.936 -7.359) 8.449 7.587 ( 0.635 0.635 6.452) 6.514 7.768 ( -0.333 -0.333 -9.238) 9.249 7.872 ( 0.821 0.821 9.167) 9.240 8.002 ( -5.309 -5.309 -1.285) 7.618 8.090 ( -4.581 -4.581 -1.833) 6.733 8.131 ( -2.330 -2.330 -8.235) 8.870 8.422 ( -0.156 -0.156 5.889) 5.893 8.461 ( -0.650 -0.650 2.439) 2.607 8.533 ( -5.233 -5.233 -0.596) 7.425 8.584 ( -0.571 -0.571 -7.213) 7.258 8.897 ( -1.206 -1.206 5.697) 5.947 9.015 ( 2.056 2.056 -5.582) 6.294 9.189 ( -7.114 -7.114 15.815) 18.744 9.417 ( -5.524 -5.524 -3.513) 8.566 9.646 ( -8.402 -8.402 8.552) 14.640 9.772 ( -3.498 -3.498 2.369) 5.485 9.866 ( -3.718 -3.718 4.915) 7.198 9.922 ( -1.890 -1.890 5.510) 6.124 9.997 ( -0.143 -0.143 0.893) 0.915 10.079 ( 0.223 0.223 -8.336) 8.342 10.282 ( 1.200 1.200 -0.570) 1.790 10.381 ( 1.343 1.343 -7.135) 7.383 10.418 ( -0.106 -0.106 8.007) 8.008 10.652 ( 6.978 6.978 -14.120) 17.226 10.738 ( -2.110 -2.110 5.149) 5.951 10.864 ( 4.571 4.571 10.446) 12.284 10.969 ( 5.814 5.814 -7.469) 11.108 11.212 ( 3.546 3.546 -12.700) 13.654 11.439 ( 5.570 5.570 5.710) 9.729 11.578 ( 5.974 5.974 -8.844) 12.231 12.346 ( -8.115 -8.115 4.280) 12.249 12.454 ( -7.794 -7.794 -6.028) 12.563 12.854 ( 0.353 0.353 10.978) 10.990 12.970 ( 0.722 0.722 8.979) 9.037 13.185 ( 3.877 3.877 -2.996) 6.248 13.422 ( 6.771 6.771 -13.277) 16.370 13.659 ( 4.812 4.812 5.910) 9.013 13.886 ( 1.100 1.100 -13.560) 13.649 15.104 ( -1.723 -1.723 10.337) 10.620 15.209 ( -2.955 -2.955 0.361) 4.195 15.366 ( -0.436 -0.436 3.683) 3.734 15.466 ( 0.175 0.175 -5.583) 5.588 15.836 ( 4.439 4.439 7.950) 10.130 16.014 ( 5.413 5.413 -8.040) 11.101 16.368 ( 3.810 3.810 0.905) 5.464 16.448 ( 1.543 1.543 -5.220) 5.658 18.346 ( -0.532 -0.532 12.583) 12.606 18.588 ( -3.757 -3.757 -11.031) 12.244 19.516 ( -9.352 -9.352 7.717) 15.313 19.603 ( -9.269 -9.269 -1.406) 13.184 ======================= Grid point 173 (37/45) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 13.610 6.135 18.334) 23.643 2.006 ( 19.969 4.062 17.529) 26.880 2.207 ( 8.850 5.511 -8.286) 13.317 2.466 ( 11.893 4.845 -20.917) 24.545 2.587 ( -0.978 2.214 0.804) 2.551 2.667 ( 1.226 1.205 -7.831) 8.018 3.089 ( 6.111 1.519 5.019) 8.053 3.145 ( 5.306 2.669 -0.828) 5.997 3.344 ( 4.412 2.751 3.887) 6.492 3.413 ( 3.953 4.850 1.157) 6.363 3.542 ( 8.068 1.450 3.177) 8.792 3.700 ( 8.854 4.477 -7.704) 12.561 3.893 ( -0.715 6.312 5.975) 8.721 3.970 ( -5.183 7.730 -1.783) 9.476 4.185 ( 0.288 -4.375 2.471) 5.032 4.251 ( 2.643 -3.309 -3.165) 5.287 4.485 ( 8.169 7.378 11.809) 16.144 4.590 ( 2.849 4.439 0.859) 5.344 4.644 ( 3.270 2.401 1.432) 4.302 4.711 ( 4.380 0.171 -2.240) 4.922 4.765 ( 2.059 0.656 2.859) 3.584 4.834 ( -1.341 0.238 -3.447) 3.706 4.993 ( 6.051 5.182 8.129) 11.382 5.079 ( 2.975 4.869 -1.517) 5.904 5.108 ( 8.361 4.570 6.256) 11.399 5.413 ( 10.852 3.938 -20.290) 23.344 5.834 ( 1.439 -1.999 5.802) 6.303 5.952 ( -1.902 -1.289 -5.500) 5.960 6.216 ( -3.336 -1.401 4.070) 5.446 6.335 ( -4.175 -0.174 -7.087) 8.227 6.812 ( 0.397 -0.029 4.692) 4.709 6.927 ( 0.109 0.016 -7.385) 7.386 7.159 ( -2.626 -3.956 6.501) 8.050 7.322 ( -3.013 -6.858 -9.596) 12.173 7.565 ( -2.748 1.844 5.517) 6.433 7.679 ( -6.087 2.021 -4.603) 7.894 7.849 ( -7.316 -0.354 2.937) 7.891 7.908 ( -1.061 -0.976 -0.433) 1.505 7.996 ( -3.185 -1.664 2.408) 4.326 8.099 ( -2.935 -4.525 -4.380) 6.948 8.346 ( -5.600 0.100 6.890) 8.879 8.384 ( -4.572 2.942 -0.200) 5.440 8.525 ( 1.353 -1.568 -0.231) 2.084 8.614 ( 1.013 -0.961 -2.929) 3.245 8.799 ( -6.645 1.496 5.992) 9.072 8.947 ( -8.450 -3.417 -2.513) 9.455 9.104 ( -3.837 -5.832 2.876) 7.550 9.266 ( -8.922 -2.759 -11.300) 14.660 9.475 ( -6.679 -4.863 4.917) 9.615 9.597 ( -10.482 -10.760 -5.841) 16.118 9.817 ( -5.493 -0.371 7.549) 9.343 9.873 ( 0.085 -1.751 2.454) 3.016 9.999 ( 0.706 1.485 2.288) 2.817 10.108 ( 0.589 -2.646 -5.464) 6.100 10.288 ( 0.817 0.636 3.240) 3.401 10.419 ( 4.593 -4.968 -4.609) 8.186 10.518 ( 7.322 -4.845 6.106) 10.694 10.679 ( 0.782 -5.536 3.377) 6.532 10.801 ( 3.127 8.597 -1.560) 9.280 10.958 ( 4.869 1.366 -4.060) 6.485 11.119 ( 7.788 2.533 1.175) 8.273 11.290 ( 3.508 -0.259 -7.335) 8.135 11.534 ( 5.052 7.902 7.457) 11.982 11.699 ( 4.527 0.166 -10.672) 11.594 12.211 ( -5.405 -0.498 4.429) 7.006 12.306 ( -5.656 -1.307 -4.562) 7.383 12.861 ( -0.191 2.520 9.586) 9.913 12.960 ( -1.155 2.994 4.639) 5.641 13.284 ( 5.231 1.668 1.809) 5.781 13.500 ( 1.606 3.123 -7.967) 8.707 13.774 ( 6.149 2.957 -3.421) 7.632 13.922 ( 2.464 0.990 -12.578) 12.855 15.057 ( -2.713 -0.025 9.367) 9.752 15.150 ( -3.083 -1.973 0.143) 3.663 15.370 ( 0.881 -3.219 4.867) 5.902 15.469 ( -0.038 -1.046 -3.984) 4.119 15.926 ( 4.276 3.816 8.121) 9.940 16.076 ( 0.831 4.483 -3.759) 5.909 16.468 ( 5.140 -2.148 -3.068) 6.360 16.509 ( 4.769 -1.371 -6.095) 7.859 18.337 ( -0.271 0.878 10.196) 10.237 18.500 ( -4.818 -1.061 -4.850) 6.918 19.318 ( -9.523 -5.216 5.526) 12.183 19.404 ( -10.299 -6.083 -2.890) 12.305 ======================= Grid point 174 (38/45) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 10.750 2.286 8.263) 13.750 2.271 ( 3.954 4.039 -7.775) 9.613 2.453 ( 15.482 1.932 9.679) 18.360 2.580 ( 2.925 0.934 2.135) 3.740 2.696 ( 6.592 4.765 -10.281) 13.110 2.728 ( 8.373 -0.645 -8.939) 12.265 3.128 ( -3.192 -2.095 4.538) 5.931 3.207 ( -2.346 -3.205 -2.862) 4.896 3.334 ( 3.362 1.157 -0.456) 3.585 3.399 ( -0.056 1.747 -5.314) 5.594 3.643 ( -6.740 1.083 3.693) 7.762 3.700 ( -7.155 1.688 -2.000) 7.619 4.003 ( 12.605 9.182 4.925) 16.354 4.069 ( 12.059 7.199 -1.430) 14.117 4.240 ( 3.894 2.046 3.480) 5.609 4.295 ( 1.505 0.996 -1.558) 2.384 4.558 ( -5.107 3.080 3.716) 7.027 4.609 ( 2.241 4.878 1.664) 5.620 4.685 ( -0.900 0.991 -1.142) 1.759 4.723 ( 5.926 4.344 -2.884) 7.893 4.846 ( 0.982 3.782 2.327) 4.548 4.891 ( 2.615 4.228 -1.118) 5.096 5.108 ( 4.904 4.703 2.290) 7.170 5.143 ( 4.931 4.402 -1.056) 6.694 5.357 ( 16.397 5.289 16.272) 23.698 5.627 ( 8.830 1.912 -6.619) 11.200 5.810 ( -2.043 -3.029 4.579) 5.858 5.889 ( -5.015 -1.189 -2.550) 5.750 6.261 ( 7.390 0.183 1.169) 7.484 6.338 ( 6.243 1.071 -6.081) 8.780 6.752 ( -7.229 -2.245 2.874) 8.097 6.798 ( -12.932 -3.948 -1.605) 13.617 7.176 ( 1.506 -0.256 0.838) 1.742 7.238 ( -2.385 -3.261 -3.775) 5.529 7.431 ( -8.952 6.120 6.049) 12.417 7.599 ( -5.478 3.897 -9.153) 11.356 7.782 ( 0.928 -0.474 7.327) 7.400 7.850 ( -2.003 -3.551 0.751) 4.145 7.953 ( -2.078 -3.368 -0.682) 4.016 8.037 ( -1.657 -3.100 -5.399) 6.442 8.254 ( -3.873 1.397 4.847) 6.359 8.301 ( -4.220 4.194 -1.967) 6.267 8.521 ( -2.527 -0.826 1.564) 3.084 8.621 ( 1.577 -1.590 -1.235) 2.558 8.665 ( -9.406 -2.130 1.501) 9.761 8.817 ( 0.309 1.415 -7.022) 7.169 8.965 ( -8.496 -5.789 1.140) 10.344 9.101 ( -8.982 -0.701 -11.663) 14.738 9.418 ( -0.112 -6.033 2.335) 6.470 9.463 ( -3.183 -8.148 0.033) 8.748 9.742 ( -1.526 -0.070 3.390) 3.718 9.830 ( -3.712 -0.114 -4.661) 5.960 10.033 ( 2.175 -1.168 4.406) 5.051 10.102 ( -1.011 -3.279 -1.781) 3.866 10.348 ( 5.142 -3.556 7.244) 9.568 10.496 ( 1.239 -7.290 -0.287) 7.400 10.647 ( 5.933 -4.693 -1.257) 7.669 10.743 ( 3.890 -7.546 -3.203) 9.074 10.832 ( 2.198 -3.381 8.688) 9.578 11.008 ( -0.491 -5.535 -5.471) 7.798 11.228 ( 2.901 3.045 0.990) 4.321 11.325 ( 0.225 -0.078 -5.008) 5.014 11.639 ( 4.859 10.169 5.743) 12.649 11.741 ( 0.953 7.025 -4.049) 8.164 12.155 ( -0.434 0.193 4.288) 4.314 12.234 ( -2.649 0.653 -2.723) 3.855 12.856 ( 0.230 4.456 7.401) 8.642 12.928 ( -2.208 4.535 2.444) 5.605 13.376 ( 4.242 2.736 0.530) 5.076 13.499 ( -1.491 3.617 -5.980) 7.146 13.881 ( 4.735 0.678 -6.095) 7.748 13.962 ( 1.105 -0.058 -11.129) 11.184 15.019 ( -0.869 0.056 8.511) 8.556 15.087 ( -3.377 -0.983 1.998) 4.045 15.398 ( 1.780 -4.804 2.477) 5.691 15.460 ( -0.952 -2.886 -2.646) 4.030 15.994 ( 2.786 3.013 5.535) 6.891 16.068 ( -1.144 3.529 -0.392) 3.730 16.555 ( 3.828 -4.008 -2.055) 5.911 16.592 ( 2.770 -4.427 -5.959) 7.924 18.341 ( 0.731 2.375 7.315) 7.726 18.417 ( -3.439 1.770 0.569) 3.910 19.177 ( -4.645 -3.899 1.401) 6.224 19.230 ( -7.038 -4.611 -3.458) 9.097 ======================= Grid point 175 (39/45) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -5.109 2.483 -1.132) 5.792 2.247 ( 5.109 2.483 -1.132) 5.792 2.609 ( -2.675 0.785 -1.578) 3.203 2.609 ( 2.675 0.785 -1.578) 3.203 2.843 ( -3.942 3.876 -0.965) 5.612 2.843 ( 3.942 3.876 -0.965) 5.612 3.080 ( -4.906 -7.730 -0.708) 9.183 3.080 ( 4.906 -7.730 -0.708) 9.183 3.437 ( -2.375 1.733 0.261) 2.951 3.437 ( 2.375 1.733 0.261) 2.951 3.547 ( -4.544 5.247 -2.286) 7.308 3.547 ( 4.544 5.247 -2.286) 7.308 4.202 ( -3.945 -3.787 2.647) 6.076 4.202 ( 3.945 -3.787 2.647) 6.076 4.277 ( -1.410 7.785 1.235) 8.007 4.277 ( 1.410 7.785 1.235) 8.007 4.532 ( -4.144 4.577 -2.290) 6.586 4.532 ( 4.144 4.577 -2.290) 6.586 4.774 ( -5.416 5.893 3.705) 8.819 4.774 ( 5.416 5.893 3.705) 8.819 4.856 ( -5.271 5.759 -3.760) 8.665 4.856 ( 5.271 5.759 -3.760) 8.665 5.184 ( -1.611 4.031 -0.309) 4.352 5.184 ( 1.611 4.031 -0.309) 4.352 5.633 ( -9.082 3.043 12.022) 15.371 5.633 ( 9.082 3.043 12.022) 15.371 5.821 ( -2.568 -2.922 -0.685) 3.950 5.821 ( 2.568 -2.922 -0.685) 3.950 6.462 ( -15.290 -2.193 4.190) 16.005 6.462 ( 15.290 -2.193 4.190) 16.005 6.569 ( -12.636 -0.235 -5.644) 13.841 6.569 ( 12.636 -0.235 -5.644) 13.841 7.193 ( -3.188 5.387 5.684) 8.456 7.193 ( 3.188 5.387 5.684) 8.456 7.434 ( -8.406 -0.224 -8.486) 11.947 7.434 ( 8.406 -0.224 -8.486) 11.947 7.814 ( -1.963 -4.448 7.799) 9.190 7.814 ( 1.963 -4.448 7.799) 9.190 7.999 ( -4.182 -0.719 -9.869) 10.742 7.999 ( 4.182 -0.719 -9.869) 10.742 8.222 ( -2.505 3.606 0.120) 4.392 8.222 ( 2.505 3.606 0.120) 4.392 8.504 ( -2.550 -1.731 2.529) 3.986 8.504 ( 2.550 -1.731 2.529) 3.986 8.751 ( -7.443 -3.328 -1.167) 8.237 8.751 ( 7.443 -3.328 -1.167) 8.237 8.942 ( -6.178 0.156 -7.238) 9.518 8.942 ( 6.178 0.156 -7.238) 9.518 9.430 ( -1.056 -6.956 2.454) 7.451 9.430 ( 1.056 -6.956 2.454) 7.451 9.760 ( -2.903 -0.213 -3.154) 4.292 9.760 ( 2.903 -0.213 -3.154) 4.292 10.073 ( -1.866 -2.345 1.829) 3.511 10.073 ( 1.866 -2.345 1.829) 3.511 10.454 ( -4.744 -5.390 6.354) 9.588 10.454 ( 4.744 -5.390 6.354) 9.588 10.741 ( -3.198 -4.045 -3.458) 6.208 10.741 ( 3.198 -4.045 -3.458) 6.208 10.936 ( -6.237 -14.196 0.999) 15.538 10.936 ( 6.237 -14.196 0.999) 15.538 11.283 ( -3.477 3.657 -4.113) 6.510 11.283 ( 3.477 3.657 -4.113) 6.510 11.724 ( -3.384 12.744 5.023) 14.110 11.724 ( 3.384 12.744 5.023) 14.110 12.182 ( -2.668 -0.953 0.033) 2.834 12.182 ( 2.668 -0.953 0.033) 2.834 12.881 ( -2.234 5.095 3.840) 6.760 12.881 ( 2.234 5.095 3.840) 6.760 13.450 ( -3.333 3.894 -2.878) 5.879 13.450 ( 3.333 3.894 -2.878) 5.879 13.952 ( -2.270 -0.375 -8.528) 8.833 13.952 ( 2.270 -0.375 -8.528) 8.833 15.031 ( -2.027 -0.389 5.538) 5.910 15.031 ( 2.027 -0.389 5.538) 5.910 15.433 ( -1.738 -4.505 -0.557) 4.861 15.433 ( 1.738 -4.505 -0.557) 4.861 16.039 ( -1.868 2.844 2.417) 4.174 16.039 ( 1.868 2.844 2.417) 4.174 16.606 ( -1.176 -4.797 -3.342) 5.963 16.606 ( 1.176 -4.797 -3.342) 5.963 18.366 ( -1.912 2.973 4.323) 5.584 18.366 ( 1.912 2.973 4.323) 5.584 19.146 ( -1.451 -4.069 -1.945) 4.737 19.146 ( 1.451 -4.069 -1.945) 4.737 ======================= Grid point 182 (40/45) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 8.507 8.507 14.178) 18.594 2.165 ( 11.734 11.734 13.566) 21.434 2.339 ( 7.157 7.157 -9.080) 13.597 2.551 ( 3.281 3.281 -10.001) 11.025 2.644 ( 2.298 2.298 -2.527) 4.116 2.707 ( 4.666 4.666 -9.181) 11.306 3.118 ( 1.065 1.065 3.008) 3.363 3.210 ( 3.367 3.367 -6.808) 8.308 3.335 ( -1.341 -1.341 2.590) 3.210 3.425 ( -2.269 -2.269 -5.752) 6.587 3.644 ( 4.434 4.434 8.306) 10.407 3.762 ( 0.973 0.973 -3.663) 3.913 4.063 ( -0.950 -0.950 2.121) 2.511 4.127 ( -0.076 -0.076 -4.092) 4.093 4.166 ( 17.026 17.026 8.696) 25.600 4.277 ( 9.683 9.683 -2.404) 13.903 4.623 ( 4.694 4.694 7.033) 9.671 4.650 ( 1.991 1.991 0.944) 2.970 4.685 ( 2.066 2.066 2.084) 3.590 4.729 ( 0.677 0.677 -1.699) 1.951 4.817 ( 5.633 5.633 1.918) 8.193 4.867 ( 4.249 4.249 -3.488) 6.947 5.127 ( 7.638 7.638 8.901) 13.997 5.184 ( 5.423 5.423 0.218) 7.672 5.250 ( 9.809 9.809 7.350) 15.698 5.521 ( 6.927 6.927 -12.931) 16.223 5.785 ( -2.835 -2.835 6.471) 7.613 5.933 ( -0.711 -0.711 -8.835) 8.893 6.200 ( 0.385 0.385 6.192) 6.216 6.329 ( -0.096 -0.096 -6.977) 6.978 6.796 ( -1.845 -1.845 3.926) 4.714 6.876 ( -4.632 -4.632 -3.450) 7.404 7.120 ( -0.916 -0.916 2.748) 3.038 7.212 ( -4.119 -4.119 -6.826) 8.973 7.559 ( -0.986 -0.986 8.154) 8.272 7.690 ( 0.116 0.116 -2.819) 2.824 7.836 ( -1.695 -1.695 0.644) 2.483 7.890 ( -3.300 -3.300 -5.920) 7.538 7.972 ( -0.592 -0.592 3.416) 3.517 8.010 ( -4.311 -4.311 -0.349) 6.106 8.280 ( -4.503 -4.503 6.123) 8.835 8.368 ( -3.044 -3.044 -0.746) 4.369 8.548 ( -1.126 -1.126 3.028) 3.421 8.601 ( 0.688 0.688 0.628) 1.158 8.800 ( -0.888 -0.888 1.342) 1.838 8.859 ( -6.741 -6.741 0.238) 9.536 9.001 ( -3.163 -3.163 2.024) 4.910 9.167 ( -6.411 -6.411 -12.648) 15.562 9.348 ( -11.002 -11.002 -3.259) 15.897 9.411 ( -4.648 -4.648 -10.100) 12.050 9.776 ( -3.571 -3.571 10.236) 11.414 9.849 ( -0.270 -0.270 1.880) 1.918 9.984 ( -1.707 -1.707 -0.912) 2.580 10.080 ( -1.646 -1.646 -6.335) 6.749 10.225 ( -4.652 -4.652 0.576) 6.605 10.302 ( -5.854 -5.854 -6.113) 10.291 10.491 ( 1.788 1.788 10.347) 10.652 10.599 ( -1.711 -1.711 0.207) 2.429 10.898 ( -3.214 -3.214 3.580) 5.786 10.972 ( 0.596 0.596 -2.394) 2.538 11.219 ( 6.936 6.936 1.176) 9.879 11.316 ( 4.614 4.614 -6.863) 9.470 11.681 ( 6.168 6.168 4.747) 9.930 11.745 ( 5.730 5.730 -1.412) 8.226 12.221 ( 0.579 0.579 3.698) 3.787 12.280 ( -0.684 -0.684 -1.933) 2.161 12.916 ( 1.949 1.949 3.573) 4.513 12.989 ( 0.156 0.156 -0.247) 0.330 13.355 ( 4.943 4.943 10.228) 12.389 13.542 ( 1.445 1.445 2.277) 3.060 13.843 ( 3.554 3.554 -13.330) 14.246 13.946 ( 1.315 1.315 -16.055) 16.162 15.050 ( -1.062 -1.062 5.563) 5.763 15.106 ( -2.155 -2.155 0.350) 3.068 15.308 ( -2.586 -2.586 9.201) 9.901 15.440 ( -2.073 -2.073 -2.214) 3.673 16.003 ( 3.612 3.612 7.816) 9.337 16.151 ( 2.097 2.097 -2.339) 3.777 16.436 ( -0.266 -0.266 -4.102) 4.120 16.491 ( -0.104 -0.104 -7.507) 7.509 18.362 ( 1.683 1.683 9.086) 9.393 18.477 ( -1.039 -1.039 -1.195) 1.894 19.194 ( -6.945 -6.945 2.510) 10.138 19.258 ( -8.204 -8.204 -3.351) 12.077 ======================= Grid point 183 (41/45) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 8.139 4.278 8.099) 12.253 2.353 ( 2.405 3.863 -7.935) 9.147 2.465 ( 7.856 -0.284 6.807) 10.399 2.610 ( 1.580 -3.709 -4.571) 6.095 2.711 ( 7.506 6.796 0.651) 10.146 2.836 ( 7.907 6.500 -10.603) 14.737 3.101 ( -4.413 0.210 2.210) 4.940 3.181 ( -6.790 0.627 -4.363) 8.096 3.359 ( 3.392 0.399 0.297) 3.428 3.433 ( 5.231 1.614 -6.769) 8.706 3.645 ( -4.725 -1.180 4.688) 6.760 3.730 ( -3.822 1.062 -2.990) 4.967 4.062 ( 3.084 1.013 4.559) 5.597 4.138 ( 2.302 -0.021 -3.316) 4.037 4.401 ( 2.986 7.512 4.441) 9.223 4.452 ( 3.223 11.629 0.205) 12.069 4.649 ( 0.826 8.118 0.688) 8.189 4.671 ( -0.116 3.524 -0.262) 3.536 4.752 ( 5.906 4.162 1.505) 7.380 4.816 ( 9.714 4.768 -3.997) 11.536 4.940 ( 2.999 5.974 2.781) 7.240 4.979 ( 5.822 4.983 0.010) 7.664 5.243 ( 4.171 7.850 3.398) 9.517 5.273 ( 3.927 8.652 0.138) 9.503 5.483 ( 12.785 6.498 12.489) 19.018 5.663 ( 6.945 1.099 -3.829) 8.007 5.742 ( -1.278 -2.740 7.817) 8.381 5.892 ( -3.962 2.350 -5.690) 7.321 6.262 ( 5.419 -0.469 4.040) 6.776 6.350 ( 3.353 -0.243 -4.967) 5.998 6.710 ( -8.481 -0.614 2.143) 8.769 6.750 ( -7.846 -1.617 -2.342) 8.346 7.134 ( 4.236 -1.251 3.656) 5.734 7.225 ( 6.839 0.166 -5.052) 8.504 7.525 ( -5.064 1.610 8.800) 10.280 7.652 ( -6.561 2.741 -0.014) 7.111 7.733 ( -4.984 -4.911 6.095) 9.279 7.838 ( -8.454 1.617 2.988) 9.111 7.896 ( 2.376 -0.834 -8.358) 8.729 7.994 ( 0.113 -1.899 -6.604) 6.872 8.231 ( 0.099 -2.322 5.841) 6.286 8.339 ( -0.116 -3.076 -1.987) 3.663 8.458 ( -5.147 -4.074 5.853) 8.795 8.584 ( -5.062 -0.719 -0.817) 5.178 8.686 ( -4.986 1.172 0.613) 5.158 8.847 ( 3.237 0.915 -6.360) 7.195 8.877 ( -10.389 -0.587 -0.320) 10.410 9.048 ( -5.434 -4.082 -13.015) 14.683 9.239 ( -0.151 -10.659 0.535) 10.673 9.332 ( -3.154 -6.044 -7.126) 9.862 9.720 ( -0.980 -2.581 6.152) 6.743 9.826 ( -3.202 -0.633 -2.966) 4.410 9.975 ( 1.240 -4.893 1.787) 5.355 10.041 ( -1.625 -3.769 -2.062) 4.593 10.169 ( -0.792 -11.838 -1.520) 11.961 10.235 ( -1.984 -15.732 -7.142) 17.391 10.539 ( 3.256 -3.261 5.747) 7.367 10.615 ( 3.336 -5.002 -1.287) 6.148 10.774 ( -7.744 -6.022 4.721) 10.887 10.897 ( -7.189 -6.920 -6.313) 11.808 11.357 ( 6.485 9.777 4.254) 12.480 11.431 ( 4.540 10.348 -1.582) 11.410 11.795 ( 6.723 6.448 8.233) 12.432 11.887 ( 6.638 7.430 1.217) 10.037 12.212 ( -1.076 4.947 6.070) 7.904 12.270 ( -1.309 3.000 0.501) 3.311 12.927 ( -0.010 1.545 -0.278) 1.570 12.976 ( -1.464 -0.205 -3.369) 3.679 13.454 ( 4.865 4.852 10.596) 12.629 13.559 ( 0.010 2.449 5.680) 6.186 13.904 ( 2.701 1.457 -16.229) 16.516 13.963 ( 0.190 0.155 -17.489) 17.491 15.023 ( -1.008 0.211 5.074) 5.178 15.067 ( -2.165 -0.561 1.516) 2.702 15.287 ( 0.609 -5.924 7.640) 9.687 15.388 ( -3.207 -4.396 -0.617) 5.476 16.061 ( 2.511 3.581 5.346) 6.907 16.148 ( -1.741 4.002 -0.451) 4.388 16.463 ( 2.277 -4.819 -4.106) 6.728 16.500 ( 0.580 -4.256 -6.653) 7.919 18.401 ( 2.174 3.595 7.781) 8.843 18.461 ( -0.776 2.569 2.652) 3.773 19.075 ( -4.587 -6.253 -0.741) 7.790 19.112 ( -6.228 -7.113 -3.813) 10.194 ======================= Grid point 184 (42/45) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 101 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( -5.764 2.215 0.272) 6.181 2.297 ( 5.764 2.215 0.272) 6.181 2.587 ( -3.552 -4.018 -3.151) 6.220 2.587 ( 3.552 -4.018 -3.151) 6.220 2.924 ( -11.666 4.802 2.652) 12.892 2.924 ( 11.666 4.802 2.652) 12.892 3.014 ( -9.220 1.896 -6.297) 11.325 3.014 ( 9.220 1.896 -6.297) 11.325 3.465 ( -6.103 0.369 2.988) 6.805 3.465 ( 6.103 0.369 2.988) 6.805 3.619 ( -6.172 2.257 -5.824) 8.781 3.619 ( 6.172 2.257 -5.824) 8.781 4.148 ( -3.229 -0.721 3.085) 4.524 4.148 ( 3.229 -0.721 3.085) 4.524 4.419 ( -2.213 5.037 -0.583) 5.533 4.419 ( 2.213 5.037 -0.583) 5.533 4.663 ( -0.412 7.629 -0.174) 7.643 4.663 ( 0.412 7.629 -0.174) 7.643 4.904 ( -6.035 7.284 3.636) 10.134 4.904 ( 6.035 7.284 3.636) 10.134 4.982 ( -5.600 6.696 -3.584) 9.436 4.982 ( 5.600 6.696 -3.584) 9.436 5.305 ( -1.604 7.570 1.159) 7.824 5.305 ( 1.604 7.570 1.159) 7.824 5.682 ( -6.419 -0.468 8.733) 10.849 5.682 ( 6.419 -0.468 8.733) 10.849 5.791 ( -6.030 2.955 0.560) 6.738 5.791 ( 6.030 2.955 0.560) 6.738 6.386 ( -5.737 -4.621 1.485) 7.515 6.386 ( 5.737 -4.621 1.485) 7.515 6.602 ( -4.256 2.691 -2.564) 5.650 6.602 ( 4.256 2.691 -2.564) 5.650 7.311 ( -11.519 5.761 5.219) 13.896 7.311 ( 11.519 5.761 5.219) 13.896 7.450 ( -11.859 2.326 -3.014) 12.455 7.450 ( 11.859 2.326 -3.014) 12.455 7.710 ( -2.258 -5.295 10.994) 12.410 7.710 ( 2.258 -5.295 10.994) 12.410 7.976 ( -3.211 -1.539 -11.675) 12.206 7.976 ( 3.211 -1.539 -11.675) 12.206 8.281 ( -5.005 0.864 0.861) 5.151 8.281 ( 5.005 0.864 0.861) 5.151 8.459 ( -5.178 -2.897 1.953) 6.246 8.459 ( 5.178 -2.897 1.953) 6.246 8.703 ( -5.704 -0.210 0.713) 5.752 8.703 ( 5.704 -0.210 0.713) 5.752 8.935 ( -5.631 -0.805 -12.108) 13.377 8.935 ( 5.631 -0.805 -12.108) 13.377 9.277 ( -2.837 -7.835 0.736) 8.365 9.277 ( 2.837 -7.835 0.736) 8.365 9.750 ( -3.561 -1.802 -1.861) 4.403 9.750 ( 3.561 -1.802 -1.861) 4.403 10.011 ( -1.825 -4.663 2.309) 5.514 10.011 ( 1.825 -4.663 2.309) 5.514 10.191 ( -2.449 -17.770 -5.069) 18.641 10.191 ( 2.449 -17.770 -5.069) 18.641 10.625 ( -5.425 -6.184 5.802) 10.066 10.625 ( 5.425 -6.184 5.802) 10.066 10.742 ( -7.471 -7.504 -6.817) 12.594 10.742 ( 7.471 -7.504 -6.817) 12.594 11.449 ( -2.420 12.199 3.399) 12.893 11.449 ( 2.420 12.199 3.399) 12.893 11.920 ( -4.068 7.039 6.656) 10.507 11.920 ( 4.068 7.039 6.656) 10.507 12.222 ( -2.671 5.412 3.572) 7.013 12.222 ( 2.671 5.412 3.572) 7.013 12.942 ( -1.574 -0.033 -3.260) 3.620 12.942 ( 1.574 -0.033 -3.260) 3.620 13.532 ( -2.832 4.064 7.767) 9.212 13.532 ( 2.832 4.064 7.767) 9.212 13.948 ( -1.727 0.066 -16.947) 17.035 13.948 ( 1.727 0.066 -16.947) 17.035 15.027 ( -1.481 0.262 4.258) 4.516 15.027 ( 1.481 0.262 4.258) 4.516 15.325 ( -2.943 -6.133 2.492) 7.245 15.325 ( 2.943 -6.133 2.492) 7.245 16.107 ( -2.260 3.823 2.036) 4.886 16.107 ( 2.260 3.823 2.036) 4.886 16.498 ( -1.017 -5.672 -4.776) 7.485 16.498 ( 1.017 -5.672 -4.776) 7.485 18.439 ( -1.609 4.309 5.866) 7.454 18.439 ( 1.609 4.309 5.866) 7.454 19.037 ( -1.029 -6.732 -3.176) 7.514 19.037 ( 1.029 -6.732 -3.176) 7.514 ======================= Grid point 192 (43/45) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 4.279 4.279 5.168) 7.958 2.409 ( -0.205 -0.205 -10.671) 10.675 2.435 ( -0.965 -0.965 4.091) 4.312 2.532 ( -2.788 -2.788 -4.937) 6.318 2.885 ( 9.312 9.312 0.380) 13.175 2.949 ( 5.847 5.847 -6.438) 10.480 3.135 ( 1.029 1.029 3.561) 3.847 3.180 ( -2.306 -2.306 -0.969) 3.402 3.342 ( 0.267 0.267 1.897) 1.934 3.498 ( 4.695 4.695 -10.780) 12.660 3.585 ( -4.262 -4.262 4.175) 7.331 3.725 ( -2.190 -2.190 -6.855) 7.522 4.111 ( 4.209 4.209 4.557) 7.497 4.164 ( 2.702 2.702 -0.988) 3.946 4.456 ( -0.273 -0.273 2.437) 2.468 4.518 ( -2.732 -2.732 -3.759) 5.391 4.752 ( 2.088 2.088 4.285) 5.203 4.765 ( 1.844 1.844 3.920) 4.708 4.906 ( 9.475 9.475 -1.591) 13.493 4.933 ( 6.999 6.999 -4.848) 11.022 5.049 ( 5.826 5.826 3.035) 8.781 5.103 ( 6.216 6.216 -1.316) 8.889 5.353 ( 2.443 2.443 5.004) 6.081 5.413 ( 3.211 3.211 -1.129) 4.679 5.591 ( 5.856 5.856 7.191) 10.967 5.674 ( 2.208 2.208 1.492) 3.460 5.773 ( 4.808 4.808 8.827) 11.143 5.951 ( 1.135 1.135 -4.976) 5.228 6.263 ( 1.930 1.930 4.352) 5.137 6.337 ( 0.292 0.292 -3.445) 3.470 6.678 ( -4.397 -4.397 2.173) 6.587 6.708 ( -4.132 -4.132 -1.263) 5.979 7.198 ( 8.299 8.299 5.642) 13.023 7.279 ( 7.376 7.376 -1.555) 10.546 7.524 ( -1.673 -1.673 11.739) 11.975 7.589 ( -3.942 -3.942 12.531) 13.715 7.697 ( -4.467 -4.467 -5.089) 8.112 7.851 ( -1.641 -1.641 -2.782) 3.623 7.896 ( -0.630 -0.630 -6.291) 6.353 7.965 ( -0.583 -0.583 -4.060) 4.143 8.200 ( 0.302 0.302 2.423) 2.460 8.258 ( -1.785 -1.785 -1.518) 2.946 8.371 ( -4.573 -4.573 8.558) 10.727 8.530 ( -6.917 -6.917 -5.315) 11.133 8.689 ( 1.878 1.878 3.887) 4.707 8.868 ( 1.313 1.313 -8.194) 8.401 8.906 ( -1.770 -1.770 -0.162) 2.508 8.991 ( -2.980 -2.980 -9.772) 10.642 9.076 ( -1.278 -1.278 0.426) 1.857 9.222 ( -4.543 -4.543 -8.690) 10.808 9.624 ( -5.997 -5.997 0.070) 8.481 9.756 ( -9.593 -9.593 -10.765) 17.318 9.868 ( -1.596 -1.596 5.205) 5.673 9.951 ( -3.062 -3.062 0.532) 4.363 10.021 ( -5.032 -5.032 -6.103) 9.375 10.036 ( -4.261 -4.261 -4.444) 7.488 10.507 ( 0.007 0.007 2.699) 2.699 10.557 ( -0.888 -0.888 -1.929) 2.301 10.641 ( -6.265 -6.265 2.163) 9.121 10.739 ( -8.336 -8.336 -7.115) 13.769 11.565 ( 10.118 10.118 8.895) 16.848 11.638 ( 8.825 8.825 2.581) 12.744 11.901 ( 4.642 4.642 10.937) 12.756 11.998 ( 3.122 3.122 3.095) 5.392 12.310 ( 4.657 4.657 7.609) 10.064 12.340 ( 3.569 3.569 4.511) 6.770 12.903 ( -3.061 -3.061 -3.812) 5.768 12.930 ( -3.791 -3.791 -5.610) 7.760 13.545 ( 4.062 4.062 12.101) 13.395 13.597 ( 1.353 1.353 9.184) 9.382 13.930 ( 1.168 1.168 -20.631) 20.697 13.963 ( -0.327 -0.327 -21.234) 21.239 15.023 ( 0.303 0.303 4.214) 4.236 15.073 ( 0.316 0.316 -0.297) 0.537 15.193 ( -2.760 -2.760 9.956) 10.694 15.296 ( -4.881 -4.881 0.495) 6.921 16.126 ( 2.991 2.991 5.041) 6.581 16.198 ( 0.607 0.607 1.515) 1.741 16.397 ( -1.344 -1.344 -5.982) 6.277 16.437 ( -2.292 -2.292 -7.159) 7.859 18.474 ( 3.715 3.715 8.685) 10.150 18.511 ( 2.241 2.241 5.910) 6.706 18.955 ( -5.381 -5.381 -3.702) 8.463 18.976 ( -6.200 -6.200 -5.059) 10.122 ======================= Grid point 193 (44/45) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( -4.652 1.347 0.036) 4.844 2.329 ( 4.652 1.347 0.036) 4.844 2.480 ( -2.846 -5.656 -5.149) 8.161 2.480 ( 2.846 -5.656 -5.149) 8.161 3.038 ( -3.952 5.830 -1.194) 7.144 3.038 ( 3.952 5.830 -1.194) 7.144 3.098 ( -3.364 5.403 -1.156) 6.469 3.098 ( 3.364 5.403 -1.156) 6.469 3.435 ( -7.391 -3.319 6.512) 10.395 3.435 ( 7.391 -3.319 6.512) 10.395 3.642 ( -5.935 0.311 -11.140) 12.627 3.642 ( 5.935 0.311 -11.140) 12.627 4.189 ( -1.896 4.680 3.075) 5.912 4.189 ( 1.896 4.680 3.075) 5.912 4.453 ( -1.875 -1.627 -3.031) 3.918 4.453 ( 1.875 -1.627 -3.031) 3.918 4.773 ( -0.598 3.866 5.876) 7.059 4.773 ( 0.598 3.866 5.876) 7.059 5.002 ( -0.660 1.981 -3.300) 3.906 5.002 ( 0.660 1.981 -3.300) 3.906 5.147 ( -2.453 9.611 0.242) 9.922 5.147 ( 2.453 9.611 0.242) 9.922 5.393 ( -3.015 -0.358 1.388) 3.339 5.393 ( 3.015 -0.358 1.388) 3.339 5.699 ( -3.439 5.090 5.989) 8.580 5.699 ( 3.439 5.090 5.989) 8.580 5.883 ( -6.782 2.858 1.383) 7.489 5.883 ( 6.782 2.858 1.383) 7.489 6.343 ( -3.600 2.065 1.531) 4.424 6.343 ( 3.600 2.065 1.531) 4.424 6.613 ( -2.099 -3.028 -0.279) 3.695 6.613 ( 2.099 -3.028 -0.279) 3.695 7.389 ( -6.311 0.926 9.605) 11.530 7.389 ( 6.311 0.926 9.605) 11.530 7.501 ( -8.778 3.696 0.053) 9.524 7.501 ( 8.778 3.696 0.053) 9.524 7.690 ( -10.157 4.121 5.802) 12.402 7.690 ( 10.157 4.121 5.802) 12.402 7.933 ( -2.670 -3.012 -9.283) 10.118 7.933 ( 2.670 -3.012 -9.283) 10.118 8.246 ( -3.174 -3.253 6.077) 7.588 8.246 ( 3.174 -3.253 6.077) 7.588 8.374 ( -7.025 -5.648 -3.492) 9.667 8.374 ( 7.025 -5.648 -3.492) 9.667 8.773 ( -6.871 6.415 0.716) 9.428 8.773 ( 6.871 6.415 0.716) 9.428 8.921 ( -3.245 -0.384 -10.014) 10.534 8.921 ( 3.245 -0.384 -10.014) 10.534 9.153 ( -4.291 -4.303 0.654) 6.112 9.153 ( 4.291 -4.303 0.654) 6.112 9.590 ( -4.249 -15.150 -9.648) 18.457 9.590 ( 4.249 -15.150 -9.648) 18.457 9.896 ( -2.876 -2.484 2.134) 4.359 9.896 ( 2.876 -2.484 2.134) 4.359 9.987 ( -1.099 -4.868 -4.887) 6.985 9.987 ( 1.099 -4.868 -4.887) 6.985 10.536 ( -2.682 -2.652 1.700) 4.138 10.536 ( 2.682 -2.652 1.700) 4.138 10.607 ( -4.360 -5.825 -4.791) 8.711 10.607 ( 4.360 -5.825 -4.791) 8.711 11.701 ( -2.757 12.550 7.515) 14.886 11.701 ( 2.757 12.550 7.515) 14.886 11.988 ( -3.715 -0.154 7.540) 8.407 11.988 ( 3.715 -0.154 7.540) 8.407 12.373 ( -0.963 9.115 8.073) 12.214 12.373 ( 0.963 9.115 8.073) 12.214 12.871 ( -0.955 -6.511 -6.355) 9.148 12.871 ( 0.955 -6.511 -6.355) 9.148 13.599 ( -1.331 2.717 9.961) 10.411 13.599 ( 1.331 2.717 9.961) 10.410 13.950 ( -0.937 0.012 -21.520) 21.540 13.950 ( 0.937 0.012 -21.520) 21.540 15.048 ( -2.084 1.946 3.759) 4.718 15.048 ( 2.084 1.946 3.759) 4.718 15.209 ( -3.563 -5.519 3.313) 7.357 15.209 ( 3.563 -5.519 3.313) 7.357 16.177 ( -2.180 3.126 3.648) 5.276 16.177 ( 2.180 3.126 3.648) 5.276 16.403 ( -1.327 -3.813 -6.875) 7.973 16.403 ( 1.327 -3.813 -6.875) 7.973 18.527 ( -1.102 4.458 9.051) 10.149 18.527 ( 1.102 4.458 9.051) 10.149 18.902 ( -0.664 -6.621 -6.154) 9.064 18.902 ( 0.664 -6.621 -6.154) 9.064 ======================= Grid point 206 (45/45) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 7.40e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 0.000 0.000 -0.669) 0.669 2.353 ( 0.000 0.000 -0.669) 0.669 2.409 ( 0.000 0.000 -5.701) 5.701 2.409 ( 0.000 0.000 -5.701) 5.701 3.100 ( 0.000 0.000 1.513) 1.513 3.100 ( 0.000 0.000 1.513) 1.513 3.174 ( 0.000 0.000 -6.327) 6.327 3.174 ( 0.000 0.000 -6.327) 6.327 3.380 ( 0.000 0.000 11.829) 11.829 3.380 ( 0.000 0.000 11.829) 11.829 3.643 ( 0.000 0.000 -13.595) 13.595 3.643 ( 0.000 0.000 -13.595) 13.595 4.272 ( 0.000 0.000 5.548) 5.548 4.272 ( 0.000 0.000 5.548) 5.548 4.401 ( 0.000 0.000 -7.122) 7.122 4.401 ( 0.000 0.000 -7.122) 7.122 4.816 ( 0.000 0.000 11.091) 11.091 4.816 ( 0.000 0.000 11.091) 11.091 5.012 ( 0.000 0.000 -8.291) 8.291 5.012 ( 0.000 0.000 -8.291) 8.291 5.277 ( 0.000 0.000 4.932) 4.932 5.277 ( 0.000 0.000 4.932) 4.932 5.347 ( 0.000 0.000 -2.395) 2.395 5.347 ( 0.000 0.000 -2.395) 2.395 5.809 ( 0.000 0.000 6.479) 6.479 5.809 ( 0.000 0.000 6.479) 6.479 5.862 ( 0.000 0.000 0.533) 0.533 5.862 ( 0.000 0.000 0.533) 0.533 6.473 ( 0.000 0.000 1.935) 1.935 6.473 ( 0.000 0.000 1.935) 1.935 6.481 ( -0.000 -0.000 0.887) 0.887 6.481 ( 0.000 0.000 0.887) 0.887 7.377 ( 0.000 0.000 14.735) 14.735 7.377 ( 0.000 0.000 14.735) 14.735 7.575 ( 0.000 0.000 -3.225) 3.225 7.575 ( 0.000 0.000 -3.225) 3.225 7.772 ( 0.000 0.000 2.339) 2.339 7.772 ( 0.000 0.000 2.339) 2.339 7.873 ( -0.000 -0.000 -7.473) 7.473 7.873 ( 0.000 0.000 -7.473) 7.473 8.205 ( 0.000 0.000 6.728) 6.728 8.205 ( 0.000 0.000 6.728) 6.728 8.301 ( 0.000 0.000 -3.488) 3.488 8.301 ( 0.000 0.000 -3.488) 3.488 8.863 ( 0.000 0.000 1.646) 1.646 8.863 ( 0.000 0.000 1.646) 1.646 8.915 ( 0.000 0.000 -4.504) 4.504 8.915 ( 0.000 0.000 -4.504) 4.504 9.129 ( 0.000 0.000 3.248) 3.248 9.129 ( 0.000 0.000 3.248) 3.248 9.380 ( 0.000 0.000 -20.385) 20.385 9.380 ( 0.000 0.000 -20.385) 20.385 9.902 ( 0.000 0.000 -0.274) 0.274 9.902 ( 0.000 0.000 -0.274) 0.274 9.922 ( 0.000 0.000 -2.561) 2.561 9.922 ( 0.000 0.000 -2.561) 2.561 10.522 ( 0.000 0.000 -1.439) 1.439 10.522 ( 0.000 0.000 -1.439) 1.439 10.537 ( 0.000 0.000 -2.189) 2.189 10.537 ( 0.000 0.000 -2.189) 2.189 11.881 ( 0.000 0.000 9.706) 9.706 11.881 ( 0.000 0.000 9.706) 9.706 11.933 ( 0.000 0.000 6.908) 6.908 11.933 ( 0.000 0.000 6.908) 6.908 12.499 ( 0.000 0.000 15.310) 15.310 12.499 ( 0.000 0.000 15.310) 15.310 12.769 ( -0.000 -0.000 -12.301) 12.301 12.769 ( 0.000 0.000 -12.301) 12.301 13.628 ( 0.000 0.000 8.874) 8.874 13.628 ( 0.000 0.000 8.874) 8.874 13.949 ( 0.000 0.000 -22.096) 22.096 13.949 ( 0.000 0.000 -22.096) 22.096 15.090 ( -0.000 -0.000 5.324) 5.324 15.090 ( 0.000 0.000 5.324) 5.324 15.131 ( 0.000 0.000 1.554) 1.554 15.131 ( 0.000 0.000 1.554) 1.554 16.212 ( 0.000 0.000 6.049) 6.049 16.212 ( 0.000 0.000 6.049) 6.049 16.362 ( -0.000 -0.000 -9.230) 9.230 16.362 ( 0.000 0.000 -9.230) 9.230 18.583 ( -0.000 -0.000 13.547) 13.547 18.583 ( 0.000 0.000 13.547) 13.547 18.822 ( 0.000 0.000 -10.588) 10.588 18.822 ( 0.000 0.000 -10.588) 10.588 =================== 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 3/26880 10.0 1817.668 1817.668 2452.567 -0.000 0.000 0.000 3/26880 20.0 575.377 575.377 649.428 -0.000 0.000 0.000 3/26880 30.0 174.187 174.187 192.722 -0.000 0.000 0.000 3/26880 40.0 82.253 82.253 90.699 -0.000 0.000 0.000 3/26880 50.0 49.254 49.254 54.222 -0.000 0.000 0.000 3/26880 60.0 33.571 33.571 36.933 -0.000 0.000 0.000 3/26880 70.0 24.761 24.761 27.246 -0.000 0.000 0.000 3/26880 80.0 19.264 19.264 21.213 -0.000 0.000 0.000 3/26880 90.0 15.581 15.581 17.177 -0.000 0.000 0.000 3/26880 100.0 12.981 12.981 14.329 -0.000 0.000 0.000 3/26880 110.0 11.069 11.069 12.236 -0.000 0.000 0.000 3/26880 120.0 9.617 9.617 10.647 -0.000 0.000 0.000 3/26880 130.0 8.485 8.485 9.409 -0.000 0.000 0.000 3/26880 140.0 7.581 7.581 8.420 -0.000 0.000 0.000 3/26880 150.0 6.846 6.846 7.617 -0.000 0.000 0.000 3/26880 160.0 6.238 6.238 6.953 -0.000 0.000 0.000 3/26880 170.0 5.728 5.728 6.396 -0.000 0.000 0.000 3/26880 180.0 5.295 5.295 5.922 -0.000 0.000 0.000 3/26880 190.0 4.924 4.924 5.515 -0.000 0.000 0.000 3/26880 200.0 4.601 4.601 5.162 -0.000 0.000 0.000 3/26880 210.0 4.319 4.319 4.853 -0.000 0.000 0.000 3/26880 220.0 4.070 4.070 4.580 -0.000 0.000 0.000 3/26880 230.0 3.849 3.849 4.337 -0.000 0.000 0.000 3/26880 240.0 3.651 3.651 4.120 -0.000 0.000 0.000 3/26880 250.0 3.473 3.473 3.925 -0.000 0.000 0.000 3/26880 260.0 3.313 3.313 3.747 -0.000 0.000 0.000 3/26880 270.0 3.166 3.166 3.586 -0.000 0.000 0.000 3/26880 280.0 3.033 3.033 3.439 -0.000 0.000 0.000 3/26880 290.0 2.911 2.911 3.304 -0.000 0.000 0.000 3/26880 300.0 2.799 2.799 3.180 -0.000 0.000 0.000 3/26880 310.0 2.695 2.695 3.065 -0.000 0.000 0.000 3/26880 320.0 2.599 2.599 2.958 -0.000 0.000 0.000 3/26880 330.0 2.510 2.510 2.859 -0.000 0.000 0.000 3/26880 340.0 2.427 2.427 2.766 -0.000 0.000 0.000 3/26880 350.0 2.349 2.349 2.680 -0.000 0.000 0.000 3/26880 360.0 2.277 2.277 2.599 -0.000 0.000 0.000 3/26880 370.0 2.208 2.208 2.523 -0.000 0.000 0.000 3/26880 380.0 2.144 2.144 2.451 -0.000 0.000 0.000 3/26880 390.0 2.084 2.084 2.384 -0.000 0.000 0.000 3/26880 400.0 2.027 2.027 2.320 -0.000 0.000 0.000 3/26880 410.0 1.974 1.974 2.260 -0.000 0.000 0.000 3/26880 420.0 1.923 1.923 2.202 -0.000 0.000 0.000 3/26880 430.0 1.874 1.874 2.148 -0.000 0.000 0.000 3/26880 440.0 1.829 1.829 2.097 -0.000 0.000 0.000 3/26880 450.0 1.785 1.785 2.048 -0.000 0.000 0.000 3/26880 460.0 1.743 1.743 2.001 -0.000 0.000 0.000 3/26880 470.0 1.704 1.704 1.956 -0.000 0.000 0.000 3/26880 480.0 1.666 1.666 1.913 -0.000 0.000 0.000 3/26880 490.0 1.630 1.630 1.873 -0.000 0.000 0.000 3/26880 500.0 1.596 1.596 1.834 -0.000 0.000 0.000 3/26880 510.0 1.563 1.563 1.796 -0.000 0.000 0.000 3/26880 520.0 1.531 1.531 1.760 -0.000 0.000 0.000 3/26880 530.0 1.500 1.500 1.726 -0.000 0.000 0.000 3/26880 540.0 1.471 1.471 1.693 -0.000 0.000 0.000 3/26880 550.0 1.443 1.443 1.661 -0.000 0.000 0.000 3/26880 560.0 1.416 1.416 1.630 -0.000 0.000 0.000 3/26880 570.0 1.390 1.390 1.601 -0.000 0.000 0.000 3/26880 580.0 1.365 1.365 1.572 -0.000 0.000 0.000 3/26880 590.0 1.341 1.341 1.545 -0.000 0.000 0.000 3/26880 600.0 1.318 1.318 1.519 -0.000 0.000 0.000 3/26880 610.0 1.296 1.296 1.493 -0.000 0.000 0.000 3/26880 620.0 1.274 1.274 1.468 -0.000 0.000 0.000 3/26880 630.0 1.253 1.253 1.444 -0.000 0.000 0.000 3/26880 640.0 1.233 1.233 1.421 -0.000 0.000 0.000 3/26880 650.0 1.213 1.213 1.399 -0.000 0.000 0.000 3/26880 660.0 1.194 1.194 1.377 -0.000 0.000 0.000 3/26880 670.0 1.176 1.176 1.356 -0.000 0.000 0.000 3/26880 680.0 1.158 1.158 1.336 -0.000 0.000 0.000 3/26880 690.0 1.141 1.141 1.316 -0.000 0.000 0.000 3/26880 700.0 1.124 1.124 1.297 -0.000 0.000 0.000 3/26880 710.0 1.107 1.107 1.278 -0.000 0.000 0.000 3/26880 720.0 1.092 1.092 1.260 -0.000 0.000 0.000 3/26880 730.0 1.076 1.076 1.243 -0.000 0.000 0.000 3/26880 740.0 1.061 1.061 1.226 -0.000 0.000 0.000 3/26880 750.0 1.047 1.047 1.209 -0.000 0.000 0.000 3/26880 760.0 1.033 1.033 1.193 -0.000 0.000 0.000 3/26880 770.0 1.019 1.019 1.177 -0.000 0.000 0.000 3/26880 780.0 1.006 1.006 1.162 -0.000 0.000 0.000 3/26880 790.0 0.993 0.993 1.147 -0.000 0.000 0.000 3/26880 800.0 0.980 0.980 1.132 -0.000 0.000 0.000 3/26880 810.0 0.968 0.968 1.118 -0.000 0.000 0.000 3/26880 820.0 0.956 0.956 1.104 -0.000 0.000 0.000 3/26880 830.0 0.944 0.944 1.091 -0.000 0.000 0.000 3/26880 840.0 0.932 0.932 1.078 -0.000 0.000 0.000 3/26880 850.0 0.921 0.921 1.065 -0.000 0.000 0.000 3/26880 860.0 0.910 0.910 1.052 -0.000 0.000 0.000 3/26880 870.0 0.900 0.900 1.040 -0.000 0.000 0.000 3/26880 880.0 0.889 0.889 1.028 -0.000 0.000 0.000 3/26880 890.0 0.879 0.879 1.016 -0.000 0.000 0.000 3/26880 900.0 0.869 0.869 1.005 -0.000 0.000 0.000 3/26880 910.0 0.859 0.859 0.994 -0.000 0.000 0.000 3/26880 920.0 0.850 0.850 0.983 -0.000 0.000 0.000 3/26880 930.0 0.841 0.841 0.972 -0.000 0.000 0.000 3/26880 940.0 0.832 0.832 0.962 -0.000 0.000 0.000 3/26880 950.0 0.823 0.823 0.952 -0.000 0.000 0.000 3/26880 960.0 0.814 0.814 0.942 -0.000 0.000 0.000 3/26880 970.0 0.805 0.805 0.932 -0.000 0.000 0.000 3/26880 980.0 0.797 0.797 0.922 -0.000 0.000 0.000 3/26880 990.0 0.789 0.789 0.913 -0.000 0.000 0.000 3/26880 1000.0 0.781 0.781 0.904 -0.000 0.000 0.000 3/26880 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:28:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|