----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:21:19]------------------------- 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: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.822495450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.822495450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.015018930000000 Atomic positions (fractional): *1 Nd 0.09793654025238 0.20919802957513 0.12770330442853 144.242 *2 Nd 0.50000000000000 0.00000000000000 0.63510691041731 144.242 *3 Nd 0.89613147824514 0.80556933369069 0.64666040945308 144.242 4 Nd 0.19443066630931 0.89613147824514 0.35333959054692 144.242 5 Nd 0.40206345974762 0.29080197042487 0.37229669557147 144.242 6 Nd 0.90206345974762 0.79080197042487 0.12770330442853 144.242 7 Nd 0.80556933369069 0.10386852175486 0.35333959054692 144.242 8 Nd 0.29080197042487 0.59793654025238 0.62770330442853 144.242 9 Nd 0.69443066630931 0.39613147824514 0.14666040945308 144.242 10 Nd 0.50000000000000 0.00000000000000 0.13510691041731 144.242 11 Nd 0.10386852175486 0.19443066630931 0.64666040945308 144.242 12 Nd 0.70919802957513 0.40206345974762 0.62770330442853 144.242 13 Nd 0.79080197042487 0.09793654025238 0.87229669557147 144.242 14 Nd 0.60386852175486 0.69443066630931 0.85333959054692 144.242 15 Nd 0.20919802957513 0.90206345974762 0.87229669557147 144.242 16 Nd 0.59793654025238 0.70919802957513 0.37229669557147 144.242 17 Nd 0.00000000000000 0.50000000000000 0.36489308958269 144.242 18 Nd 0.39613147824514 0.30556933369069 0.85333959054692 144.242 19 Nd 0.30556933369069 0.60386852175486 0.14666040945308 144.242 20 Nd 0.00000000000000 0.50000000000000 0.86489308958269 144.242 *21 S 0.89769331819217 0.80217293942417 0.31223593993883 32.065 *22 S 0.00000000000000 0.50000000000000 0.18423380392057 32.065 *23 S 0.17383701271523 0.36128938855780 0.50018506845431 32.065 *24 S 0.29985364504978 0.59751127086922 0.32389124443934 32.065 25 S 0.70014635495022 0.40248872913078 0.32389124443934 32.065 *26 S 0.28021153584632 0.05742645713939 0.50113381760666 32.065 27 S 0.00000000000000 0.50000000000000 0.68423380392057 32.065 28 S 0.78021153584632 0.55742645713939 0.99886618239334 32.065 29 S 0.21978846415368 0.44257354286061 0.99886618239334 32.065 30 S 0.94257354286061 0.28021153584632 0.49886618239334 32.065 31 S 0.36128938855780 0.82616298728477 0.49981493154569 32.065 32 S 0.50000000000000 0.00000000000000 0.81576619607943 32.065 33 S 0.71978846415368 0.94257354286061 0.50113381760666 32.065 34 S 0.79985364504978 0.09751127086922 0.17610875556066 32.065 35 S 0.44257354286061 0.78021153584632 0.00113381760666 32.065 36 S 0.13871061144220 0.67383701271523 0.00018506845431 32.065 37 S 0.32616298728477 0.13871061144220 0.99981493154569 32.065 38 S 0.10230668180783 0.19782706057583 0.31223593993883 32.065 39 S 0.55742645713939 0.21978846415368 0.00113381760666 32.065 *40 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 41 S 0.30217293942417 0.60230668180783 0.81223593993883 32.065 42 S 0.40248872913078 0.29985364504978 0.67610875556066 32.065 43 S 0.82616298728477 0.63871061144220 0.50018506845431 32.065 44 S 0.09751127086922 0.20014635495022 0.82389124443934 32.065 45 S 0.90248872913078 0.79985364504978 0.82389124443934 32.065 46 S 0.05742645713939 0.71978846415368 0.49886618239334 32.065 47 S 0.60230668180783 0.69782706057583 0.18776406006117 32.065 48 S 0.59751127086922 0.70014635495022 0.67610875556066 32.065 49 S 0.50000000000000 0.00000000000000 0.31576619607943 32.065 50 S 0.86128938855780 0.32616298728477 0.00018506845431 32.065 51 S 0.39769331819217 0.30217293942417 0.18776406006117 32.065 52 S 0.63871061144220 0.17383701271523 0.49981493154569 32.065 53 S 0.69782706057583 0.39769331819217 0.81223593993883 32.065 54 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 55 S 0.67383701271523 0.86128938855780 0.99981493154569 32.065 56 S 0.80217293942417 0.10230668180783 0.68776406006117 32.065 57 S 0.20014635495022 0.90248872913078 0.17610875556066 32.065 58 S 0.19782706057583 0.89769331819217 0.68776406006117 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.822495450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.822495450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.015018930000000 Atomic positions (fractional): *1 Nd 0.09793654025238 0.20919802957513 0.12770330442853 144.242 > 1 *2 Nd 0.50000000000000 0.00000000000000 0.63510691041731 144.242 > 2 *3 Nd 0.89613147824514 0.80556933369069 0.64666040945308 144.242 > 3 4 Nd 0.19443066630931 0.89613147824514 0.35333959054692 144.242 > 4 5 Nd 0.40206345974762 0.29080197042487 0.37229669557147 144.242 > 5 6 Nd 0.90206345974762 0.79080197042487 0.12770330442853 144.242 > 6 7 Nd 0.80556933369069 0.10386852175486 0.35333959054692 144.242 > 7 8 Nd 0.29080197042487 0.59793654025238 0.62770330442853 144.242 > 8 9 Nd 0.69443066630931 0.39613147824514 0.14666040945308 144.242 > 9 10 Nd 0.50000000000000 0.00000000000000 0.13510691041731 144.242 > 10 11 Nd 0.10386852175486 0.19443066630931 0.64666040945308 144.242 > 11 12 Nd 0.70919802957513 0.40206345974762 0.62770330442853 144.242 > 12 13 Nd 0.79080197042487 0.09793654025238 0.87229669557147 144.242 > 13 14 Nd 0.60386852175486 0.69443066630931 0.85333959054692 144.242 > 14 15 Nd 0.20919802957513 0.90206345974762 0.87229669557147 144.242 > 15 16 Nd 0.59793654025238 0.70919802957513 0.37229669557147 144.242 > 16 17 Nd 0.00000000000000 0.50000000000000 0.36489308958269 144.242 > 17 18 Nd 0.39613147824514 0.30556933369069 0.85333959054692 144.242 > 18 19 Nd 0.30556933369069 0.60386852175486 0.14666040945308 144.242 > 19 20 Nd 0.00000000000000 0.50000000000000 0.86489308958269 144.242 > 20 *21 S 0.89769331819217 0.80217293942417 0.31223593993883 32.065 > 21 *22 S 0.00000000000000 0.50000000000000 0.18423380392057 32.065 > 22 *23 S 0.17383701271523 0.36128938855780 0.50018506845431 32.065 > 23 *24 S 0.29985364504978 0.59751127086922 0.32389124443934 32.065 > 24 25 S 0.70014635495022 0.40248872913078 0.32389124443934 32.065 > 25 *26 S 0.28021153584632 0.05742645713939 0.50113381760666 32.065 > 26 27 S 0.00000000000000 0.50000000000000 0.68423380392057 32.065 > 27 28 S 0.78021153584632 0.55742645713939 0.99886618239334 32.065 > 28 29 S 0.21978846415368 0.44257354286061 0.99886618239334 32.065 > 29 30 S 0.94257354286061 0.28021153584632 0.49886618239334 32.065 > 30 31 S 0.36128938855780 0.82616298728477 0.49981493154569 32.065 > 31 32 S 0.50000000000000 0.00000000000000 0.81576619607943 32.065 > 32 33 S 0.71978846415368 0.94257354286061 0.50113381760666 32.065 > 33 34 S 0.79985364504978 0.09751127086922 0.17610875556066 32.065 > 34 35 S 0.44257354286061 0.78021153584632 0.00113381760666 32.065 > 35 36 S 0.13871061144220 0.67383701271523 0.00018506845431 32.065 > 36 37 S 0.32616298728477 0.13871061144220 0.99981493154569 32.065 > 37 38 S 0.10230668180783 0.19782706057583 0.31223593993883 32.065 > 38 39 S 0.55742645713939 0.21978846415368 0.00113381760666 32.065 > 39 *40 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 40 41 S 0.30217293942417 0.60230668180783 0.81223593993883 32.065 > 41 42 S 0.40248872913078 0.29985364504978 0.67610875556066 32.065 > 42 43 S 0.82616298728477 0.63871061144220 0.50018506845431 32.065 > 43 44 S 0.09751127086922 0.20014635495022 0.82389124443934 32.065 > 44 45 S 0.90248872913078 0.79985364504978 0.82389124443934 32.065 > 45 46 S 0.05742645713939 0.71978846415368 0.49886618239334 32.065 > 46 47 S 0.60230668180783 0.69782706057583 0.18776406006117 32.065 > 47 48 S 0.59751127086922 0.70014635495022 0.67610875556066 32.065 > 48 49 S 0.50000000000000 0.00000000000000 0.31576619607943 32.065 > 49 50 S 0.86128938855780 0.32616298728477 0.00018506845431 32.065 > 50 51 S 0.39769331819217 0.30217293942417 0.18776406006117 32.065 > 51 52 S 0.63871061144220 0.17383701271523 0.49981493154569 32.065 > 52 53 S 0.69782706057583 0.39769331819217 0.81223593993883 32.065 > 53 54 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 54 55 S 0.67383701271523 0.86128938855780 0.99981493154569 32.065 > 55 56 S 0.80217293942417 0.10230668180783 0.68776406006117 32.065 > 56 57 S 0.20014635495022 0.90248872913078 0.17610875556066 32.065 > 57 58 S 0.19782706057583 0.89769331819217 0.68776406006117 32.065 > 58 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.822495450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.822495450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.015018930000000 Atomic positions (fractional): *1 Nd 0.09793654025238 0.20919802957513 0.12770330442853 144.242 > 1 *2 Nd 0.50000000000000 0.00000000000000 0.63510691041731 144.242 > 2 *3 Nd 0.89613147824514 0.80556933369069 0.64666040945308 144.242 > 3 4 Nd 0.19443066630931 0.89613147824514 0.35333959054692 144.242 > 4 5 Nd 0.40206345974762 0.29080197042487 0.37229669557147 144.242 > 5 6 Nd 0.90206345974762 0.79080197042487 0.12770330442853 144.242 > 6 7 Nd 0.80556933369069 0.10386852175486 0.35333959054692 144.242 > 7 8 Nd 0.29080197042487 0.59793654025238 0.62770330442853 144.242 > 8 9 Nd 0.69443066630931 0.39613147824514 0.14666040945308 144.242 > 9 10 Nd 0.50000000000000 0.00000000000000 0.13510691041731 144.242 > 10 11 Nd 0.10386852175486 0.19443066630931 0.64666040945308 144.242 > 11 12 Nd 0.70919802957513 0.40206345974762 0.62770330442853 144.242 > 12 13 Nd 0.79080197042487 0.09793654025238 0.87229669557147 144.242 > 13 14 Nd 0.60386852175486 0.69443066630931 0.85333959054692 144.242 > 14 15 Nd 0.20919802957513 0.90206345974762 0.87229669557147 144.242 > 15 16 Nd 0.59793654025238 0.70919802957513 0.37229669557147 144.242 > 16 17 Nd 0.00000000000000 0.50000000000000 0.36489308958269 144.242 > 17 18 Nd 0.39613147824514 0.30556933369069 0.85333959054692 144.242 > 18 19 Nd 0.30556933369069 0.60386852175486 0.14666040945308 144.242 > 19 20 Nd 0.00000000000000 0.50000000000000 0.86489308958269 144.242 > 20 *21 S 0.89769331819217 0.80217293942417 0.31223593993883 32.065 > 21 *22 S 0.00000000000000 0.50000000000000 0.18423380392057 32.065 > 22 *23 S 0.17383701271523 0.36128938855780 0.50018506845431 32.065 > 23 *24 S 0.29985364504978 0.59751127086922 0.32389124443934 32.065 > 24 25 S 0.70014635495022 0.40248872913078 0.32389124443934 32.065 > 25 *26 S 0.28021153584632 0.05742645713939 0.50113381760666 32.065 > 26 27 S 0.00000000000000 0.50000000000000 0.68423380392057 32.065 > 27 28 S 0.78021153584632 0.55742645713939 0.99886618239334 32.065 > 28 29 S 0.21978846415368 0.44257354286061 0.99886618239334 32.065 > 29 30 S 0.94257354286061 0.28021153584632 0.49886618239334 32.065 > 30 31 S 0.36128938855780 0.82616298728477 0.49981493154569 32.065 > 31 32 S 0.50000000000000 0.00000000000000 0.81576619607943 32.065 > 32 33 S 0.71978846415368 0.94257354286061 0.50113381760666 32.065 > 33 34 S 0.79985364504978 0.09751127086922 0.17610875556066 32.065 > 34 35 S 0.44257354286061 0.78021153584632 0.00113381760666 32.065 > 35 36 S 0.13871061144220 0.67383701271523 0.00018506845431 32.065 > 36 37 S 0.32616298728477 0.13871061144220 0.99981493154569 32.065 > 37 38 S 0.10230668180783 0.19782706057583 0.31223593993883 32.065 > 38 39 S 0.55742645713939 0.21978846415368 0.00113381760666 32.065 > 39 *40 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 40 41 S 0.30217293942417 0.60230668180783 0.81223593993883 32.065 > 41 42 S 0.40248872913078 0.29985364504978 0.67610875556066 32.065 > 42 43 S 0.82616298728477 0.63871061144220 0.50018506845431 32.065 > 43 44 S 0.09751127086922 0.20014635495022 0.82389124443934 32.065 > 44 45 S 0.90248872913078 0.79985364504978 0.82389124443934 32.065 > 45 46 S 0.05742645713939 0.71978846415368 0.49886618239334 32.065 > 46 47 S 0.60230668180783 0.69782706057583 0.18776406006117 32.065 > 47 48 S 0.59751127086922 0.70014635495022 0.67610875556066 32.065 > 48 49 S 0.50000000000000 0.00000000000000 0.31576619607943 32.065 > 49 50 S 0.86128938855780 0.32616298728477 0.00018506845431 32.065 > 50 51 S 0.39769331819217 0.30217293942417 0.18776406006117 32.065 > 51 52 S 0.63871061144220 0.17383701271523 0.49981493154569 32.065 > 52 53 S 0.69782706057583 0.39769331819217 0.81223593993883 32.065 > 53 54 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 54 55 S 0.67383701271523 0.86128938855780 0.99981493154569 32.065 > 55 56 S 0.80217293942417 0.10230668180783 0.68776406006117 32.065 > 56 57 S 0.20014635495022 0.90248872913078 0.17610875556066 32.065 > 57 58 S 0.19782706057583 0.89769331819217 0.68776406006117 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3179590 -0.0000032 0.0000000 0.0000032 10.3179590 0.0000000 0.0000000 0.0000000 8.4980599 -------------------------- Born effective charges -------------------------- 1 Nd 4.1959935 -0.1929912 0.0730888 0.1846274 4.0893883 -0.2483201 -0.0622634 0.0832993 3.7606042 2 Nd 4.2845818 0.2447974 -0.0000000 0.1510058 3.5561247 0.0000000 0.0000000 0.0000000 4.1682246 3 Nd 4.0254342 -0.1835556 0.1453987 -0.3764847 3.9383121 0.1329098 0.0756320 0.4822555 4.2450244 4 Nd 3.9383121 0.3764847 0.1329098 0.1835556 4.0254342 -0.1453987 0.4822555 -0.0756320 4.2450244 5 Nd 4.1959935 -0.1929912 0.0730888 0.1846274 4.0893883 -0.2483201 -0.0622634 0.0832993 3.7606042 6 Nd 4.1959935 -0.1929912 -0.0730888 0.1846274 4.0893883 0.2483201 0.0622634 -0.0832993 3.7606042 7 Nd 3.9383121 0.3764847 -0.1329098 0.1835556 4.0254342 0.1453987 -0.4822555 0.0756320 4.2450244 8 Nd 4.0893883 -0.1846274 0.2483201 0.1929912 4.1959935 0.0730888 -0.0832993 -0.0622634 3.7606042 9 Nd 3.9383121 0.3764847 -0.1329098 0.1835556 4.0254342 0.1453987 -0.4822555 0.0756320 4.2450244 10 Nd 3.5561247 -0.1510058 -0.0000000 -0.2447974 4.2845818 0.0000000 0.0000000 0.0000000 4.1682246 11 Nd 4.0254342 -0.1835556 -0.1453987 -0.3764847 3.9383121 -0.1329098 -0.0756320 -0.4822555 4.2450244 12 Nd 4.0893883 -0.1846274 -0.2483201 0.1929912 4.1959935 -0.0730888 0.0832993 0.0622634 3.7606042 13 Nd 4.0893883 -0.1846274 -0.2483201 0.1929912 4.1959935 -0.0730888 0.0832993 0.0622634 3.7606042 14 Nd 4.0254342 -0.1835556 0.1453987 -0.3764847 3.9383121 0.1329098 0.0756320 0.4822555 4.2450244 15 Nd 4.0893883 -0.1846274 0.2483201 0.1929912 4.1959935 0.0730888 -0.0832993 -0.0622634 3.7606042 16 Nd 4.1959935 -0.1929912 -0.0730888 0.1846274 4.0893883 0.2483201 0.0622634 -0.0832993 3.7606042 17 Nd 3.5561247 -0.1510058 -0.0000000 -0.2447974 4.2845818 0.0000000 0.0000000 0.0000000 4.1682246 18 Nd 4.0254342 -0.1835556 -0.1453987 -0.3764847 3.9383121 -0.1329098 -0.0756320 -0.4822555 4.2450244 19 Nd 3.9383121 0.3764847 0.1329098 0.1835556 4.0254342 -0.1453987 0.4822555 -0.0756320 4.2450244 20 Nd 4.2845818 0.2447974 -0.0000000 0.1510058 3.5561247 0.0000000 0.0000000 0.0000000 4.1682246 21 S -2.9225822 0.0390325 0.0773653 0.0552435 -2.9369154 -0.1173733 0.0245459 0.0430084 -2.0379107 22 S -2.9688116 -0.2464365 -0.0000000 -0.1360923 -2.8927284 0.0000000 0.0000000 0.0000000 -2.1464463 23 S -1.1280703 0.7866421 -0.0060388 0.2433919 -2.0959473 0.3960643 0.1191587 0.3104680 -1.9238486 24 S -2.9986833 0.0510855 0.1182892 -0.0296034 -3.1298048 0.0812314 0.0343838 -0.0010537 -2.2215701 25 S -2.9986833 0.0510855 -0.1182892 -0.0296034 -3.1298048 -0.0812314 -0.0343838 0.0010537 -2.2215701 26 S -1.2441038 -0.8996356 -0.1707608 -0.5020778 1.0176789 -0.2760269 -0.1291717 -0.2250314 -2.2069955 27 S -2.8927284 0.1360923 -0.0000000 0.2464365 -2.9688116 0.0000000 0.0000000 0.0000000 -2.1464463 28 S -1.2441038 -0.8996356 0.1707608 -0.5020778 1.0176789 0.2760269 0.1291717 0.2250314 -2.2069955 29 S -1.2441038 -0.8996356 -0.1707608 -0.5020778 1.0176789 -0.2760269 -0.1291717 -0.2250314 -2.2069955 30 S 1.0176789 0.5020778 -0.2760269 0.8996356 -1.2441038 0.1707608 -0.2250314 0.1291717 -2.2069955 31 S -2.0959473 -0.2433919 -0.3960643 -0.7866421 -1.1280703 -0.0060388 -0.3104680 0.1191587 -1.9238486 32 S -2.8927284 0.1360923 -0.0000000 0.2464365 -2.9688116 0.0000000 0.0000000 0.0000000 -2.1464463 33 S -1.2441038 -0.8996356 0.1707608 -0.5020778 1.0176789 0.2760269 0.1291717 0.2250314 -2.2069955 34 S -2.9986833 0.0510855 -0.1182892 -0.0296034 -3.1298048 -0.0812314 -0.0343838 0.0010537 -2.2215701 35 S 1.0176789 0.5020778 0.2760269 0.8996356 -1.2441038 -0.1707608 0.2250314 -0.1291717 -2.2069955 36 S -2.0959473 -0.2433919 -0.3960643 -0.7866421 -1.1280703 -0.0060388 -0.3104680 0.1191587 -1.9238486 37 S -1.1280703 0.7866421 -0.0060388 0.2433919 -2.0959473 0.3960643 0.1191587 0.3104680 -1.9238486 38 S -2.9225822 0.0390325 -0.0773653 0.0552435 -2.9369154 0.1173733 -0.0245459 -0.0430084 -2.0379107 39 S 1.0176789 0.5020778 -0.2760269 0.8996356 -1.2441038 0.1707608 -0.2250314 0.1291717 -2.2069955 40 S -3.6005659 -0.0344087 -0.0000000 0.0344087 -3.6005659 0.0000000 0.0000000 0.0000000 -2.5047719 41 S -2.9369154 -0.0552435 -0.1173733 -0.0390325 -2.9225822 -0.0773653 0.0430084 -0.0245459 -2.0379107 42 S -3.1298048 0.0296034 0.0812314 -0.0510855 -2.9986833 -0.1182892 -0.0010537 -0.0343838 -2.2215701 43 S -1.1280703 0.7866421 0.0060388 0.2433919 -2.0959473 -0.3960643 -0.1191587 -0.3104680 -1.9238486 44 S -3.1298048 0.0296034 0.0812314 -0.0510855 -2.9986833 -0.1182892 -0.0010537 -0.0343838 -2.2215701 45 S -3.1298048 0.0296034 -0.0812314 -0.0510855 -2.9986833 0.1182892 0.0010537 0.0343838 -2.2215701 46 S 1.0176789 0.5020778 0.2760269 0.8996356 -1.2441038 -0.1707608 0.2250314 -0.1291717 -2.2069955 47 S -2.9225822 0.0390325 0.0773653 0.0552435 -2.9369154 -0.1173733 0.0245459 0.0430084 -2.0379107 48 S -3.1298048 0.0296034 -0.0812314 -0.0510855 -2.9986833 0.1182892 0.0010537 0.0343838 -2.2215701 49 S -2.9688116 -0.2464365 -0.0000000 -0.1360923 -2.8927284 0.0000000 0.0000000 0.0000000 -2.1464463 50 S -2.0959473 -0.2433919 0.3960643 -0.7866421 -1.1280703 0.0060388 0.3104680 -0.1191587 -1.9238486 51 S -2.9225822 0.0390325 -0.0773653 0.0552435 -2.9369154 0.1173733 -0.0245459 -0.0430084 -2.0379107 52 S -2.0959473 -0.2433919 0.3960643 -0.7866421 -1.1280703 0.0060388 0.3104680 -0.1191587 -1.9238486 53 S -2.9369154 -0.0552435 0.1173733 -0.0390325 -2.9225822 0.0773653 -0.0430084 0.0245459 -2.0379107 54 S -3.6005659 -0.0344087 -0.0000000 0.0344087 -3.6005659 0.0000000 0.0000000 0.0000000 -2.5047719 55 S -1.1280703 0.7866421 0.0060388 0.2433919 -2.0959473 -0.3960643 -0.1191587 -0.3104680 -1.9238486 56 S -2.9369154 -0.0552435 0.1173733 -0.0390325 -2.9225822 0.0773653 -0.0430084 0.0245459 -2.0379107 57 S -2.9986833 0.0510855 0.1182892 -0.0296034 -3.1298048 0.0812314 0.0343838 -0.0010537 -2.2215701 58 S -2.9369154 -0.0552435 -0.1173733 -0.0390325 -2.9225822 -0.0773653 0.0430084 -0.0245459 -2.0379107 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 58 / 58 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 880 - Time: 1.681 Solver_block: 200 / 880 - Time: 1.704 Solver_block: 300 / 880 - Time: 1.681 Solver_block: 400 / 880 - Time: 1.666 Solver_block: 500 / 880 - Time: 1.683 Solver_block: 600 / 880 - Time: 1.682 Solver_block: 700 / 880 - Time: 1.672 Solver_block: 800 / 880 - Time: 1.676 Solver_block: 880 / 880 - Time: 1.380 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.969 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 174/174 Permutation basis: 15051/15051 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1940 Number of blocks in projector: 1940 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 816 Use submatrix version of eigh solver. (1) Block: 500 / 816 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 816 / 816 (1) 292 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 462 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 234 Use standard eigh solver. Tree of FC basis block matrices: - (1940, 1874), data: False |-- (234, 225), data: True |-- (428, 412), data: True |-- (462, 445), data: True |-- (816, 792), data: False |-- (816, 24), data: (816, 48) @ (48, 24) |-- (316, 292), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 16:21:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:21:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.822495450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.822495450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.015018930000000 Atomic positions (fractional): 1 Nd 0.09793654025238 0.20919802957513 0.12770330442853 144.242 2 Nd 0.50000000000000 0.00000000000000 0.63510691041731 144.242 3 Nd 0.89613147824514 0.80556933369069 0.64666040945308 144.242 4 Nd 0.19443066630931 0.89613147824514 0.35333959054692 144.242 5 Nd 0.40206345974762 0.29080197042487 0.37229669557147 144.242 6 Nd 0.90206345974762 0.79080197042487 0.12770330442853 144.242 7 Nd 0.80556933369069 0.10386852175486 0.35333959054692 144.242 8 Nd 0.29080197042487 0.59793654025238 0.62770330442853 144.242 9 Nd 0.69443066630931 0.39613147824514 0.14666040945308 144.242 10 Nd 0.50000000000000 0.00000000000000 0.13510691041731 144.242 11 Nd 0.10386852175486 0.19443066630931 0.64666040945308 144.242 12 Nd 0.70919802957513 0.40206345974762 0.62770330442853 144.242 13 Nd 0.79080197042487 0.09793654025238 0.87229669557147 144.242 14 Nd 0.60386852175486 0.69443066630931 0.85333959054692 144.242 15 Nd 0.20919802957513 0.90206345974762 0.87229669557147 144.242 16 Nd 0.59793654025238 0.70919802957513 0.37229669557147 144.242 17 Nd 0.00000000000000 0.50000000000000 0.36489308958269 144.242 18 Nd 0.39613147824514 0.30556933369069 0.85333959054692 144.242 19 Nd 0.30556933369069 0.60386852175486 0.14666040945308 144.242 20 Nd 0.00000000000000 0.50000000000000 0.86489308958269 144.242 21 S 0.89769331819217 0.80217293942417 0.31223593993883 32.065 22 S 0.00000000000000 0.50000000000000 0.18423380392057 32.065 23 S 0.17383701271523 0.36128938855780 0.50018506845431 32.065 24 S 0.29985364504978 0.59751127086922 0.32389124443934 32.065 25 S 0.70014635495022 0.40248872913078 0.32389124443934 32.065 26 S 0.28021153584632 0.05742645713939 0.50113381760666 32.065 27 S 0.00000000000000 0.50000000000000 0.68423380392057 32.065 28 S 0.78021153584632 0.55742645713939 0.99886618239334 32.065 29 S 0.21978846415368 0.44257354286061 0.99886618239334 32.065 30 S 0.94257354286061 0.28021153584632 0.49886618239334 32.065 31 S 0.36128938855780 0.82616298728477 0.49981493154569 32.065 32 S 0.50000000000000 0.00000000000000 0.81576619607943 32.065 33 S 0.71978846415368 0.94257354286061 0.50113381760666 32.065 34 S 0.79985364504978 0.09751127086922 0.17610875556066 32.065 35 S 0.44257354286061 0.78021153584632 0.00113381760666 32.065 36 S 0.13871061144220 0.67383701271523 0.00018506845431 32.065 37 S 0.32616298728477 0.13871061144220 0.99981493154569 32.065 38 S 0.10230668180783 0.19782706057583 0.31223593993883 32.065 39 S 0.55742645713939 0.21978846415368 0.00113381760666 32.065 40 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 41 S 0.30217293942417 0.60230668180783 0.81223593993883 32.065 42 S 0.40248872913078 0.29985364504978 0.67610875556066 32.065 43 S 0.82616298728477 0.63871061144220 0.50018506845431 32.065 44 S 0.09751127086922 0.20014635495022 0.82389124443934 32.065 45 S 0.90248872913078 0.79985364504978 0.82389124443934 32.065 46 S 0.05742645713939 0.71978846415368 0.49886618239334 32.065 47 S 0.60230668180783 0.69782706057583 0.18776406006117 32.065 48 S 0.59751127086922 0.70014635495022 0.67610875556066 32.065 49 S 0.50000000000000 0.00000000000000 0.31576619607943 32.065 50 S 0.86128938855780 0.32616298728477 0.00018506845431 32.065 51 S 0.39769331819217 0.30217293942417 0.18776406006117 32.065 52 S 0.63871061144220 0.17383701271523 0.49981493154569 32.065 53 S 0.69782706057583 0.39769331819217 0.81223593993883 32.065 54 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 55 S 0.67383701271523 0.86128938855780 0.99981493154569 32.065 56 S 0.80217293942417 0.10230668180783 0.68776406006117 32.065 57 S 0.20014635495022 0.90248872913078 0.17610875556066 32.065 58 S 0.19782706057583 0.89769331819217 0.68776406006117 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.822495450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.822495450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.015018930000000 Atomic positions (fractional): 1 Nd 0.09793654025238 0.20919802957513 0.12770330442853 144.242 > 1 2 Nd 0.50000000000000 0.00000000000000 0.63510691041731 144.242 > 2 3 Nd 0.89613147824514 0.80556933369069 0.64666040945308 144.242 > 3 4 Nd 0.19443066630931 0.89613147824514 0.35333959054692 144.242 > 4 5 Nd 0.40206345974762 0.29080197042487 0.37229669557147 144.242 > 5 6 Nd 0.90206345974762 0.79080197042487 0.12770330442853 144.242 > 6 7 Nd 0.80556933369069 0.10386852175486 0.35333959054692 144.242 > 7 8 Nd 0.29080197042487 0.59793654025238 0.62770330442853 144.242 > 8 9 Nd 0.69443066630931 0.39613147824514 0.14666040945308 144.242 > 9 10 Nd 0.50000000000000 0.00000000000000 0.13510691041731 144.242 > 10 11 Nd 0.10386852175486 0.19443066630931 0.64666040945308 144.242 > 11 12 Nd 0.70919802957513 0.40206345974762 0.62770330442853 144.242 > 12 13 Nd 0.79080197042487 0.09793654025238 0.87229669557147 144.242 > 13 14 Nd 0.60386852175486 0.69443066630931 0.85333959054692 144.242 > 14 15 Nd 0.20919802957513 0.90206345974762 0.87229669557147 144.242 > 15 16 Nd 0.59793654025238 0.70919802957513 0.37229669557147 144.242 > 16 17 Nd 0.00000000000000 0.50000000000000 0.36489308958269 144.242 > 17 18 Nd 0.39613147824514 0.30556933369069 0.85333959054692 144.242 > 18 19 Nd 0.30556933369069 0.60386852175486 0.14666040945308 144.242 > 19 20 Nd 0.00000000000000 0.50000000000000 0.86489308958269 144.242 > 20 21 S 0.89769331819217 0.80217293942417 0.31223593993883 32.065 > 21 22 S 0.00000000000000 0.50000000000000 0.18423380392057 32.065 > 22 23 S 0.17383701271523 0.36128938855780 0.50018506845431 32.065 > 23 24 S 0.29985364504978 0.59751127086922 0.32389124443934 32.065 > 24 25 S 0.70014635495022 0.40248872913078 0.32389124443934 32.065 > 25 26 S 0.28021153584632 0.05742645713939 0.50113381760666 32.065 > 26 27 S 0.00000000000000 0.50000000000000 0.68423380392057 32.065 > 27 28 S 0.78021153584632 0.55742645713939 0.99886618239334 32.065 > 28 29 S 0.21978846415368 0.44257354286061 0.99886618239334 32.065 > 29 30 S 0.94257354286061 0.28021153584632 0.49886618239334 32.065 > 30 31 S 0.36128938855780 0.82616298728477 0.49981493154569 32.065 > 31 32 S 0.50000000000000 0.00000000000000 0.81576619607943 32.065 > 32 33 S 0.71978846415368 0.94257354286061 0.50113381760666 32.065 > 33 34 S 0.79985364504978 0.09751127086922 0.17610875556066 32.065 > 34 35 S 0.44257354286061 0.78021153584632 0.00113381760666 32.065 > 35 36 S 0.13871061144220 0.67383701271523 0.00018506845431 32.065 > 36 37 S 0.32616298728477 0.13871061144220 0.99981493154569 32.065 > 37 38 S 0.10230668180783 0.19782706057583 0.31223593993883 32.065 > 38 39 S 0.55742645713939 0.21978846415368 0.00113381760666 32.065 > 39 40 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 40 41 S 0.30217293942417 0.60230668180783 0.81223593993883 32.065 > 41 42 S 0.40248872913078 0.29985364504978 0.67610875556066 32.065 > 42 43 S 0.82616298728477 0.63871061144220 0.50018506845431 32.065 > 43 44 S 0.09751127086922 0.20014635495022 0.82389124443934 32.065 > 44 45 S 0.90248872913078 0.79985364504978 0.82389124443934 32.065 > 45 46 S 0.05742645713939 0.71978846415368 0.49886618239334 32.065 > 46 47 S 0.60230668180783 0.69782706057583 0.18776406006117 32.065 > 47 48 S 0.59751127086922 0.70014635495022 0.67610875556066 32.065 > 48 49 S 0.50000000000000 0.00000000000000 0.31576619607943 32.065 > 49 50 S 0.86128938855780 0.32616298728477 0.00018506845431 32.065 > 50 51 S 0.39769331819217 0.30217293942417 0.18776406006117 32.065 > 51 52 S 0.63871061144220 0.17383701271523 0.49981493154569 32.065 > 52 53 S 0.69782706057583 0.39769331819217 0.81223593993883 32.065 > 53 54 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 54 55 S 0.67383701271523 0.86128938855780 0.99981493154569 32.065 > 55 56 S 0.80217293942417 0.10230668180783 0.68776406006117 32.065 > 56 57 S 0.20014635495022 0.90248872913078 0.17610875556066 32.065 > 57 58 S 0.19782706057583 0.89769331819217 0.68776406006117 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3179590 -0.0000032 0.0000000 0.0000032 10.3179590 0.0000000 0.0000000 0.0000000 8.4980599 -------------------------- Born effective charges -------------------------- 1 Nd 4.1959935 -0.1929912 0.0730888 0.1846274 4.0893883 -0.2483201 -0.0622634 0.0832993 3.7606042 2 Nd 4.2845818 0.2447974 -0.0000000 0.1510058 3.5561247 0.0000000 0.0000000 0.0000000 4.1682246 3 Nd 4.0254342 -0.1835556 0.1453987 -0.3764847 3.9383121 0.1329098 0.0756320 0.4822555 4.2450244 4 Nd 3.9383121 0.3764847 0.1329098 0.1835556 4.0254342 -0.1453987 0.4822555 -0.0756320 4.2450244 5 Nd 4.1959935 -0.1929912 0.0730888 0.1846274 4.0893883 -0.2483201 -0.0622634 0.0832993 3.7606042 6 Nd 4.1959935 -0.1929912 -0.0730888 0.1846274 4.0893883 0.2483201 0.0622634 -0.0832993 3.7606042 7 Nd 3.9383121 0.3764847 -0.1329098 0.1835556 4.0254342 0.1453987 -0.4822555 0.0756320 4.2450244 8 Nd 4.0893883 -0.1846274 0.2483201 0.1929912 4.1959935 0.0730888 -0.0832993 -0.0622634 3.7606042 9 Nd 3.9383121 0.3764847 -0.1329098 0.1835556 4.0254342 0.1453987 -0.4822555 0.0756320 4.2450244 10 Nd 3.5561247 -0.1510058 -0.0000000 -0.2447974 4.2845818 0.0000000 0.0000000 0.0000000 4.1682246 11 Nd 4.0254342 -0.1835556 -0.1453987 -0.3764847 3.9383121 -0.1329098 -0.0756320 -0.4822555 4.2450244 12 Nd 4.0893883 -0.1846274 -0.2483201 0.1929912 4.1959935 -0.0730888 0.0832993 0.0622634 3.7606042 13 Nd 4.0893883 -0.1846274 -0.2483201 0.1929912 4.1959935 -0.0730888 0.0832993 0.0622634 3.7606042 14 Nd 4.0254342 -0.1835556 0.1453987 -0.3764847 3.9383121 0.1329098 0.0756320 0.4822555 4.2450244 15 Nd 4.0893883 -0.1846274 0.2483201 0.1929912 4.1959935 0.0730888 -0.0832993 -0.0622634 3.7606042 16 Nd 4.1959935 -0.1929912 -0.0730888 0.1846274 4.0893883 0.2483201 0.0622634 -0.0832993 3.7606042 17 Nd 3.5561247 -0.1510058 -0.0000000 -0.2447974 4.2845818 0.0000000 0.0000000 0.0000000 4.1682246 18 Nd 4.0254342 -0.1835556 -0.1453987 -0.3764847 3.9383121 -0.1329098 -0.0756320 -0.4822555 4.2450244 19 Nd 3.9383121 0.3764847 0.1329098 0.1835556 4.0254342 -0.1453987 0.4822555 -0.0756320 4.2450244 20 Nd 4.2845818 0.2447974 -0.0000000 0.1510058 3.5561247 0.0000000 0.0000000 0.0000000 4.1682246 21 S -2.9225822 0.0390325 0.0773653 0.0552435 -2.9369154 -0.1173733 0.0245459 0.0430084 -2.0379107 22 S -2.9688116 -0.2464365 -0.0000000 -0.1360923 -2.8927284 0.0000000 0.0000000 0.0000000 -2.1464463 23 S -1.1280703 0.7866421 -0.0060388 0.2433919 -2.0959473 0.3960643 0.1191587 0.3104680 -1.9238486 24 S -2.9986833 0.0510855 0.1182892 -0.0296034 -3.1298048 0.0812314 0.0343838 -0.0010537 -2.2215701 25 S -2.9986833 0.0510855 -0.1182892 -0.0296034 -3.1298048 -0.0812314 -0.0343838 0.0010537 -2.2215701 26 S -1.2441038 -0.8996356 -0.1707608 -0.5020778 1.0176789 -0.2760269 -0.1291717 -0.2250314 -2.2069955 27 S -2.8927284 0.1360923 -0.0000000 0.2464365 -2.9688116 0.0000000 0.0000000 0.0000000 -2.1464463 28 S -1.2441038 -0.8996356 0.1707608 -0.5020778 1.0176789 0.2760269 0.1291717 0.2250314 -2.2069955 29 S -1.2441038 -0.8996356 -0.1707608 -0.5020778 1.0176789 -0.2760269 -0.1291717 -0.2250314 -2.2069955 30 S 1.0176789 0.5020778 -0.2760269 0.8996356 -1.2441038 0.1707608 -0.2250314 0.1291717 -2.2069955 31 S -2.0959473 -0.2433919 -0.3960643 -0.7866421 -1.1280703 -0.0060388 -0.3104680 0.1191587 -1.9238486 32 S -2.8927284 0.1360923 -0.0000000 0.2464365 -2.9688116 0.0000000 0.0000000 0.0000000 -2.1464463 33 S -1.2441038 -0.8996356 0.1707608 -0.5020778 1.0176789 0.2760269 0.1291717 0.2250314 -2.2069955 34 S -2.9986833 0.0510855 -0.1182892 -0.0296034 -3.1298048 -0.0812314 -0.0343838 0.0010537 -2.2215701 35 S 1.0176789 0.5020778 0.2760269 0.8996356 -1.2441038 -0.1707608 0.2250314 -0.1291717 -2.2069955 36 S -2.0959473 -0.2433919 -0.3960643 -0.7866421 -1.1280703 -0.0060388 -0.3104680 0.1191587 -1.9238486 37 S -1.1280703 0.7866421 -0.0060388 0.2433919 -2.0959473 0.3960643 0.1191587 0.3104680 -1.9238486 38 S -2.9225822 0.0390325 -0.0773653 0.0552435 -2.9369154 0.1173733 -0.0245459 -0.0430084 -2.0379107 39 S 1.0176789 0.5020778 -0.2760269 0.8996356 -1.2441038 0.1707608 -0.2250314 0.1291717 -2.2069955 40 S -3.6005659 -0.0344087 -0.0000000 0.0344087 -3.6005659 0.0000000 0.0000000 0.0000000 -2.5047719 41 S -2.9369154 -0.0552435 -0.1173733 -0.0390325 -2.9225822 -0.0773653 0.0430084 -0.0245459 -2.0379107 42 S -3.1298048 0.0296034 0.0812314 -0.0510855 -2.9986833 -0.1182892 -0.0010537 -0.0343838 -2.2215701 43 S -1.1280703 0.7866421 0.0060388 0.2433919 -2.0959473 -0.3960643 -0.1191587 -0.3104680 -1.9238486 44 S -3.1298048 0.0296034 0.0812314 -0.0510855 -2.9986833 -0.1182892 -0.0010537 -0.0343838 -2.2215701 45 S -3.1298048 0.0296034 -0.0812314 -0.0510855 -2.9986833 0.1182892 0.0010537 0.0343838 -2.2215701 46 S 1.0176789 0.5020778 0.2760269 0.8996356 -1.2441038 -0.1707608 0.2250314 -0.1291717 -2.2069955 47 S -2.9225822 0.0390325 0.0773653 0.0552435 -2.9369154 -0.1173733 0.0245459 0.0430084 -2.0379107 48 S -3.1298048 0.0296034 -0.0812314 -0.0510855 -2.9986833 0.1182892 0.0010537 0.0343838 -2.2215701 49 S -2.9688116 -0.2464365 -0.0000000 -0.1360923 -2.8927284 0.0000000 0.0000000 0.0000000 -2.1464463 50 S -2.0959473 -0.2433919 0.3960643 -0.7866421 -1.1280703 0.0060388 0.3104680 -0.1191587 -1.9238486 51 S -2.9225822 0.0390325 -0.0773653 0.0552435 -2.9369154 0.1173733 -0.0245459 -0.0430084 -2.0379107 52 S -2.0959473 -0.2433919 0.3960643 -0.7866421 -1.1280703 0.0060388 0.3104680 -0.1191587 -1.9238486 53 S -2.9369154 -0.0552435 0.1173733 -0.0390325 -2.9225822 0.0773653 -0.0430084 0.0245459 -2.0379107 54 S -3.6005659 -0.0344087 -0.0000000 0.0344087 -3.6005659 0.0000000 0.0000000 0.0000000 -2.5047719 55 S -1.1280703 0.7866421 0.0060388 0.2433919 -2.0959473 -0.3960643 -0.1191587 -0.3104680 -1.9238486 56 S -2.9369154 -0.0552435 0.1173733 -0.0390325 -2.9225822 0.0773653 -0.0430084 0.0245459 -2.0379107 57 S -2.9986833 0.0510855 0.1182892 -0.0296034 -3.1298048 0.0812314 0.0343838 -0.0010537 -2.2215701 58 S -2.9369154 -0.0552435 -0.1173733 -0.0390325 -2.9225822 -0.0773653 0.0430084 -0.0245459 -2.0379107 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 22, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 23, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 24, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 26, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 40, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:22:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:22:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/n (86) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.822495450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.822495450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.015018930000000 Atomic positions (fractional): 1 Nd 0.09793654025238 0.20919802957513 0.12770330442853 144.242 2 Nd 0.50000000000000 0.00000000000000 0.63510691041731 144.242 3 Nd 0.89613147824514 0.80556933369069 0.64666040945308 144.242 4 Nd 0.19443066630931 0.89613147824514 0.35333959054692 144.242 5 Nd 0.40206345974762 0.29080197042487 0.37229669557147 144.242 6 Nd 0.90206345974762 0.79080197042487 0.12770330442853 144.242 7 Nd 0.80556933369069 0.10386852175486 0.35333959054692 144.242 8 Nd 0.29080197042487 0.59793654025238 0.62770330442853 144.242 9 Nd 0.69443066630931 0.39613147824514 0.14666040945308 144.242 10 Nd 0.50000000000000 0.00000000000000 0.13510691041731 144.242 11 Nd 0.10386852175486 0.19443066630931 0.64666040945308 144.242 12 Nd 0.70919802957513 0.40206345974762 0.62770330442853 144.242 13 Nd 0.79080197042487 0.09793654025238 0.87229669557147 144.242 14 Nd 0.60386852175486 0.69443066630931 0.85333959054692 144.242 15 Nd 0.20919802957513 0.90206345974762 0.87229669557147 144.242 16 Nd 0.59793654025238 0.70919802957513 0.37229669557147 144.242 17 Nd 0.00000000000000 0.50000000000000 0.36489308958269 144.242 18 Nd 0.39613147824514 0.30556933369069 0.85333959054692 144.242 19 Nd 0.30556933369069 0.60386852175486 0.14666040945308 144.242 20 Nd 0.00000000000000 0.50000000000000 0.86489308958269 144.242 21 S 0.89769331819217 0.80217293942417 0.31223593993883 32.065 22 S 0.00000000000000 0.50000000000000 0.18423380392057 32.065 23 S 0.17383701271523 0.36128938855780 0.50018506845431 32.065 24 S 0.29985364504978 0.59751127086922 0.32389124443934 32.065 25 S 0.70014635495022 0.40248872913078 0.32389124443934 32.065 26 S 0.28021153584632 0.05742645713939 0.50113381760666 32.065 27 S 0.00000000000000 0.50000000000000 0.68423380392057 32.065 28 S 0.78021153584632 0.55742645713939 0.99886618239334 32.065 29 S 0.21978846415368 0.44257354286061 0.99886618239334 32.065 30 S 0.94257354286061 0.28021153584632 0.49886618239334 32.065 31 S 0.36128938855780 0.82616298728477 0.49981493154569 32.065 32 S 0.50000000000000 0.00000000000000 0.81576619607943 32.065 33 S 0.71978846415368 0.94257354286061 0.50113381760666 32.065 34 S 0.79985364504978 0.09751127086922 0.17610875556066 32.065 35 S 0.44257354286061 0.78021153584632 0.00113381760666 32.065 36 S 0.13871061144220 0.67383701271523 0.00018506845431 32.065 37 S 0.32616298728477 0.13871061144220 0.99981493154569 32.065 38 S 0.10230668180783 0.19782706057583 0.31223593993883 32.065 39 S 0.55742645713939 0.21978846415368 0.00113381760666 32.065 40 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 41 S 0.30217293942417 0.60230668180783 0.81223593993883 32.065 42 S 0.40248872913078 0.29985364504978 0.67610875556066 32.065 43 S 0.82616298728477 0.63871061144220 0.50018506845431 32.065 44 S 0.09751127086922 0.20014635495022 0.82389124443934 32.065 45 S 0.90248872913078 0.79985364504978 0.82389124443934 32.065 46 S 0.05742645713939 0.71978846415368 0.49886618239334 32.065 47 S 0.60230668180783 0.69782706057583 0.18776406006117 32.065 48 S 0.59751127086922 0.70014635495022 0.67610875556066 32.065 49 S 0.50000000000000 0.00000000000000 0.31576619607943 32.065 50 S 0.86128938855780 0.32616298728477 0.00018506845431 32.065 51 S 0.39769331819217 0.30217293942417 0.18776406006117 32.065 52 S 0.63871061144220 0.17383701271523 0.49981493154569 32.065 53 S 0.69782706057583 0.39769331819217 0.81223593993883 32.065 54 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 55 S 0.67383701271523 0.86128938855780 0.99981493154569 32.065 56 S 0.80217293942417 0.10230668180783 0.68776406006117 32.065 57 S 0.20014635495022 0.90248872913078 0.17610875556066 32.065 58 S 0.19782706057583 0.89769331819217 0.68776406006117 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.822495450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.822495450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.015018930000000 Atomic positions (fractional): 1 Nd 0.09793654025238 0.20919802957513 0.12770330442853 144.242 > 1 2 Nd 0.50000000000000 0.00000000000000 0.63510691041731 144.242 > 2 3 Nd 0.89613147824514 0.80556933369069 0.64666040945308 144.242 > 3 4 Nd 0.19443066630931 0.89613147824514 0.35333959054692 144.242 > 4 5 Nd 0.40206345974762 0.29080197042487 0.37229669557147 144.242 > 5 6 Nd 0.90206345974762 0.79080197042487 0.12770330442853 144.242 > 6 7 Nd 0.80556933369069 0.10386852175486 0.35333959054692 144.242 > 7 8 Nd 0.29080197042487 0.59793654025238 0.62770330442853 144.242 > 8 9 Nd 0.69443066630931 0.39613147824514 0.14666040945308 144.242 > 9 10 Nd 0.50000000000000 0.00000000000000 0.13510691041731 144.242 > 10 11 Nd 0.10386852175486 0.19443066630931 0.64666040945308 144.242 > 11 12 Nd 0.70919802957513 0.40206345974762 0.62770330442853 144.242 > 12 13 Nd 0.79080197042487 0.09793654025238 0.87229669557147 144.242 > 13 14 Nd 0.60386852175486 0.69443066630931 0.85333959054692 144.242 > 14 15 Nd 0.20919802957513 0.90206345974762 0.87229669557147 144.242 > 15 16 Nd 0.59793654025238 0.70919802957513 0.37229669557147 144.242 > 16 17 Nd 0.00000000000000 0.50000000000000 0.36489308958269 144.242 > 17 18 Nd 0.39613147824514 0.30556933369069 0.85333959054692 144.242 > 18 19 Nd 0.30556933369069 0.60386852175486 0.14666040945308 144.242 > 19 20 Nd 0.00000000000000 0.50000000000000 0.86489308958269 144.242 > 20 21 S 0.89769331819217 0.80217293942417 0.31223593993883 32.065 > 21 22 S 0.00000000000000 0.50000000000000 0.18423380392057 32.065 > 22 23 S 0.17383701271523 0.36128938855780 0.50018506845431 32.065 > 23 24 S 0.29985364504978 0.59751127086922 0.32389124443934 32.065 > 24 25 S 0.70014635495022 0.40248872913078 0.32389124443934 32.065 > 25 26 S 0.28021153584632 0.05742645713939 0.50113381760666 32.065 > 26 27 S 0.00000000000000 0.50000000000000 0.68423380392057 32.065 > 27 28 S 0.78021153584632 0.55742645713939 0.99886618239334 32.065 > 28 29 S 0.21978846415368 0.44257354286061 0.99886618239334 32.065 > 29 30 S 0.94257354286061 0.28021153584632 0.49886618239334 32.065 > 30 31 S 0.36128938855780 0.82616298728477 0.49981493154569 32.065 > 31 32 S 0.50000000000000 0.00000000000000 0.81576619607943 32.065 > 32 33 S 0.71978846415368 0.94257354286061 0.50113381760666 32.065 > 33 34 S 0.79985364504978 0.09751127086922 0.17610875556066 32.065 > 34 35 S 0.44257354286061 0.78021153584632 0.00113381760666 32.065 > 35 36 S 0.13871061144220 0.67383701271523 0.00018506845431 32.065 > 36 37 S 0.32616298728477 0.13871061144220 0.99981493154569 32.065 > 37 38 S 0.10230668180783 0.19782706057583 0.31223593993883 32.065 > 38 39 S 0.55742645713939 0.21978846415368 0.00113381760666 32.065 > 39 40 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 40 41 S 0.30217293942417 0.60230668180783 0.81223593993883 32.065 > 41 42 S 0.40248872913078 0.29985364504978 0.67610875556066 32.065 > 42 43 S 0.82616298728477 0.63871061144220 0.50018506845431 32.065 > 43 44 S 0.09751127086922 0.20014635495022 0.82389124443934 32.065 > 44 45 S 0.90248872913078 0.79985364504978 0.82389124443934 32.065 > 45 46 S 0.05742645713939 0.71978846415368 0.49886618239334 32.065 > 46 47 S 0.60230668180783 0.69782706057583 0.18776406006117 32.065 > 47 48 S 0.59751127086922 0.70014635495022 0.67610875556066 32.065 > 48 49 S 0.50000000000000 0.00000000000000 0.31576619607943 32.065 > 49 50 S 0.86128938855780 0.32616298728477 0.00018506845431 32.065 > 50 51 S 0.39769331819217 0.30217293942417 0.18776406006117 32.065 > 51 52 S 0.63871061144220 0.17383701271523 0.49981493154569 32.065 > 52 53 S 0.69782706057583 0.39769331819217 0.81223593993883 32.065 > 53 54 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 54 55 S 0.67383701271523 0.86128938855780 0.99981493154569 32.065 > 55 56 S 0.80217293942417 0.10230668180783 0.68776406006117 32.065 > 56 57 S 0.20014635495022 0.90248872913078 0.17610875556066 32.065 > 57 58 S 0.19782706057583 0.89769331819217 0.68776406006117 32.065 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3179590 -0.0000032 0.0000000 0.0000032 10.3179590 0.0000000 0.0000000 0.0000000 8.4980599 -------------------------- Born effective charges -------------------------- 1 Nd 4.1959935 -0.1929912 0.0730888 0.1846274 4.0893883 -0.2483201 -0.0622634 0.0832993 3.7606042 2 Nd 4.2845818 0.2447974 -0.0000000 0.1510058 3.5561247 0.0000000 0.0000000 0.0000000 4.1682246 3 Nd 4.0254342 -0.1835556 0.1453987 -0.3764847 3.9383121 0.1329098 0.0756320 0.4822555 4.2450244 4 Nd 3.9383121 0.3764847 0.1329098 0.1835556 4.0254342 -0.1453987 0.4822555 -0.0756320 4.2450244 5 Nd 4.1959935 -0.1929912 0.0730888 0.1846274 4.0893883 -0.2483201 -0.0622634 0.0832993 3.7606042 6 Nd 4.1959935 -0.1929912 -0.0730888 0.1846274 4.0893883 0.2483201 0.0622634 -0.0832993 3.7606042 7 Nd 3.9383121 0.3764847 -0.1329098 0.1835556 4.0254342 0.1453987 -0.4822555 0.0756320 4.2450244 8 Nd 4.0893883 -0.1846274 0.2483201 0.1929912 4.1959935 0.0730888 -0.0832993 -0.0622634 3.7606042 9 Nd 3.9383121 0.3764847 -0.1329098 0.1835556 4.0254342 0.1453987 -0.4822555 0.0756320 4.2450244 10 Nd 3.5561247 -0.1510058 -0.0000000 -0.2447974 4.2845818 0.0000000 0.0000000 0.0000000 4.1682246 11 Nd 4.0254342 -0.1835556 -0.1453987 -0.3764847 3.9383121 -0.1329098 -0.0756320 -0.4822555 4.2450244 12 Nd 4.0893883 -0.1846274 -0.2483201 0.1929912 4.1959935 -0.0730888 0.0832993 0.0622634 3.7606042 13 Nd 4.0893883 -0.1846274 -0.2483201 0.1929912 4.1959935 -0.0730888 0.0832993 0.0622634 3.7606042 14 Nd 4.0254342 -0.1835556 0.1453987 -0.3764847 3.9383121 0.1329098 0.0756320 0.4822555 4.2450244 15 Nd 4.0893883 -0.1846274 0.2483201 0.1929912 4.1959935 0.0730888 -0.0832993 -0.0622634 3.7606042 16 Nd 4.1959935 -0.1929912 -0.0730888 0.1846274 4.0893883 0.2483201 0.0622634 -0.0832993 3.7606042 17 Nd 3.5561247 -0.1510058 -0.0000000 -0.2447974 4.2845818 0.0000000 0.0000000 0.0000000 4.1682246 18 Nd 4.0254342 -0.1835556 -0.1453987 -0.3764847 3.9383121 -0.1329098 -0.0756320 -0.4822555 4.2450244 19 Nd 3.9383121 0.3764847 0.1329098 0.1835556 4.0254342 -0.1453987 0.4822555 -0.0756320 4.2450244 20 Nd 4.2845818 0.2447974 -0.0000000 0.1510058 3.5561247 0.0000000 0.0000000 0.0000000 4.1682246 21 S -2.9225822 0.0390325 0.0773653 0.0552435 -2.9369154 -0.1173733 0.0245459 0.0430084 -2.0379107 22 S -2.9688116 -0.2464365 -0.0000000 -0.1360923 -2.8927284 0.0000000 0.0000000 0.0000000 -2.1464463 23 S -1.1280703 0.7866421 -0.0060388 0.2433919 -2.0959473 0.3960643 0.1191587 0.3104680 -1.9238486 24 S -2.9986833 0.0510855 0.1182892 -0.0296034 -3.1298048 0.0812314 0.0343838 -0.0010537 -2.2215701 25 S -2.9986833 0.0510855 -0.1182892 -0.0296034 -3.1298048 -0.0812314 -0.0343838 0.0010537 -2.2215701 26 S -1.2441038 -0.8996356 -0.1707608 -0.5020778 1.0176789 -0.2760269 -0.1291717 -0.2250314 -2.2069955 27 S -2.8927284 0.1360923 -0.0000000 0.2464365 -2.9688116 0.0000000 0.0000000 0.0000000 -2.1464463 28 S -1.2441038 -0.8996356 0.1707608 -0.5020778 1.0176789 0.2760269 0.1291717 0.2250314 -2.2069955 29 S -1.2441038 -0.8996356 -0.1707608 -0.5020778 1.0176789 -0.2760269 -0.1291717 -0.2250314 -2.2069955 30 S 1.0176789 0.5020778 -0.2760269 0.8996356 -1.2441038 0.1707608 -0.2250314 0.1291717 -2.2069955 31 S -2.0959473 -0.2433919 -0.3960643 -0.7866421 -1.1280703 -0.0060388 -0.3104680 0.1191587 -1.9238486 32 S -2.8927284 0.1360923 -0.0000000 0.2464365 -2.9688116 0.0000000 0.0000000 0.0000000 -2.1464463 33 S -1.2441038 -0.8996356 0.1707608 -0.5020778 1.0176789 0.2760269 0.1291717 0.2250314 -2.2069955 34 S -2.9986833 0.0510855 -0.1182892 -0.0296034 -3.1298048 -0.0812314 -0.0343838 0.0010537 -2.2215701 35 S 1.0176789 0.5020778 0.2760269 0.8996356 -1.2441038 -0.1707608 0.2250314 -0.1291717 -2.2069955 36 S -2.0959473 -0.2433919 -0.3960643 -0.7866421 -1.1280703 -0.0060388 -0.3104680 0.1191587 -1.9238486 37 S -1.1280703 0.7866421 -0.0060388 0.2433919 -2.0959473 0.3960643 0.1191587 0.3104680 -1.9238486 38 S -2.9225822 0.0390325 -0.0773653 0.0552435 -2.9369154 0.1173733 -0.0245459 -0.0430084 -2.0379107 39 S 1.0176789 0.5020778 -0.2760269 0.8996356 -1.2441038 0.1707608 -0.2250314 0.1291717 -2.2069955 40 S -3.6005659 -0.0344087 -0.0000000 0.0344087 -3.6005659 0.0000000 0.0000000 0.0000000 -2.5047719 41 S -2.9369154 -0.0552435 -0.1173733 -0.0390325 -2.9225822 -0.0773653 0.0430084 -0.0245459 -2.0379107 42 S -3.1298048 0.0296034 0.0812314 -0.0510855 -2.9986833 -0.1182892 -0.0010537 -0.0343838 -2.2215701 43 S -1.1280703 0.7866421 0.0060388 0.2433919 -2.0959473 -0.3960643 -0.1191587 -0.3104680 -1.9238486 44 S -3.1298048 0.0296034 0.0812314 -0.0510855 -2.9986833 -0.1182892 -0.0010537 -0.0343838 -2.2215701 45 S -3.1298048 0.0296034 -0.0812314 -0.0510855 -2.9986833 0.1182892 0.0010537 0.0343838 -2.2215701 46 S 1.0176789 0.5020778 0.2760269 0.8996356 -1.2441038 -0.1707608 0.2250314 -0.1291717 -2.2069955 47 S -2.9225822 0.0390325 0.0773653 0.0552435 -2.9369154 -0.1173733 0.0245459 0.0430084 -2.0379107 48 S -3.1298048 0.0296034 -0.0812314 -0.0510855 -2.9986833 0.1182892 0.0010537 0.0343838 -2.2215701 49 S -2.9688116 -0.2464365 -0.0000000 -0.1360923 -2.8927284 0.0000000 0.0000000 0.0000000 -2.1464463 50 S -2.0959473 -0.2433919 0.3960643 -0.7866421 -1.1280703 0.0060388 0.3104680 -0.1191587 -1.9238486 51 S -2.9225822 0.0390325 -0.0773653 0.0552435 -2.9369154 0.1173733 -0.0245459 -0.0430084 -2.0379107 52 S -2.0959473 -0.2433919 0.3960643 -0.7866421 -1.1280703 0.0060388 0.3104680 -0.1191587 -1.9238486 53 S -2.9369154 -0.0552435 0.1173733 -0.0390325 -2.9225822 0.0773653 -0.0430084 0.0245459 -2.0379107 54 S -3.6005659 -0.0344087 -0.0000000 0.0344087 -3.6005659 0.0000000 0.0000000 0.0000000 -2.5047719 55 S -1.1280703 0.7866421 0.0060388 0.2433919 -2.0959473 -0.3960643 -0.1191587 -0.3104680 -1.9238486 56 S -2.9369154 -0.0552435 0.1173733 -0.0390325 -2.9225822 0.0773653 -0.0430084 0.0245459 -2.0379107 57 S -2.9986833 0.0510855 0.1182892 -0.0296034 -3.1298048 0.0812314 0.0343838 -0.0010537 -2.2215701 58 S -2.9369154 -0.0552435 -0.1173733 -0.0390325 -2.9225822 -0.0773653 0.0430084 -0.0245459 -2.0379107 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 305, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/22) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 -0.000 0.000) 0.000 2.197 ( 0.000 -0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.389 ( 0.000 -0.000 0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.555 ( -0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 -0.000) 0.000 2.573 ( 0.000 -0.000 -0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.648 ( -0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 -0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.769 ( -0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 -0.000) 0.000 2.926 ( 0.000 -0.000 0.000) 0.000 2.926 ( 0.000 -0.000 0.000) 0.000 2.927 ( -0.000 0.000 0.000) 0.000 2.928 ( 0.000 -0.000 0.000) 0.000 2.928 ( 0.000 -0.000 0.000) 0.000 2.951 ( -0.000 0.000 0.000) 0.000 2.951 ( -0.000 0.000 -0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.098 ( -0.000 0.000 -0.000) 0.000 3.107 ( 0.000 0.000 -0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.281 ( -0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.998 ( -0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 -0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 -0.000) 0.000 4.116 ( -0.000 -0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.258 ( 0.000 -0.000 0.000) 0.000 4.258 ( 0.000 -0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.260 ( -0.000 0.000 -0.000) 0.000 4.302 ( 0.000 0.000 -0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 -0.000 0.000) 0.000 4.407 ( 0.000 0.000 -0.000) 0.000 4.408 ( 0.000 -0.000 0.000) 0.000 4.418 ( 0.000 0.000 -0.000) 0.000 4.418 ( 0.000 -0.000 -0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 -0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 5.122 ( -0.000 0.000 0.000) 0.000 5.122 ( -0.000 0.000 0.000) 0.000 5.137 ( 0.000 -0.000 0.000) 0.000 5.137 ( -0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.451 ( -0.000 0.000 -0.000) 0.000 5.521 ( -0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 -0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 -0.000 -0.000) 0.000 5.783 ( 0.000 0.000 -0.000) 0.000 5.783 ( 0.000 -0.000 0.000) 0.000 6.037 ( 0.000 -0.000 0.000) 0.000 6.037 ( 0.000 0.000 -0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.212 ( -0.000 0.000 0.000) 0.000 6.236 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 -0.000 -0.000) 0.000 6.350 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 -0.000) 0.000 6.444 ( 0.000 0.000 0.000) 0.000 6.460 ( -0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.544 ( -0.000 0.000 0.000) 0.000 6.588 ( 0.000 -0.000 0.000) 0.000 6.666 ( 0.000 -0.000 0.000) 0.000 6.694 ( 0.000 0.000 0.000) 0.000 6.694 ( 0.000 -0.000 0.000) 0.000 6.696 ( -0.000 0.000 0.000) 0.000 6.741 ( 0.000 -0.000 -0.000) 0.000 6.749 ( 0.000 -0.000 0.000) 0.000 6.749 ( 0.000 0.000 -0.000) 0.000 6.759 ( 0.000 -0.000 0.000) 0.000 6.866 ( -0.000 0.000 0.000) 0.000 6.876 ( 0.000 -0.000 -0.000) 0.000 6.879 ( -0.000 0.000 0.000) 0.000 6.879 ( 0.000 -0.000 0.000) 0.000 6.923 ( 0.000 0.000 0.000) 0.000 6.923 ( -0.000 0.000 -0.000) 0.000 6.934 ( 0.000 0.000 -0.000) 0.000 6.941 ( 0.000 0.000 -0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 6.963 ( -0.000 0.000 0.000) 0.000 7.043 ( -0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 -0.000) 0.000 7.091 ( -0.000 0.000 0.000) 0.000 7.126 ( 0.000 0.000 -0.000) 0.000 7.156 ( 0.000 -0.000 -0.000) 0.000 7.157 ( 0.000 0.000 0.000) 0.000 7.157 ( 0.000 0.000 0.000) 0.000 7.257 ( 0.000 0.000 -0.000) 0.000 7.257 ( 0.000 -0.000 0.000) 0.000 7.332 ( 0.000 0.000 0.000) 0.000 7.366 ( -0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 7.501 ( 0.000 0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 7.545 ( 0.000 0.000 -0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.791 ( -0.000 0.000 -0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 7.837 ( 0.000 0.000 0.000) 0.000 7.837 ( 0.000 0.000 -0.000) 0.000 7.932 ( -0.000 -0.000 0.000) 0.000 7.995 ( 0.000 0.000 0.000) 0.000 8.096 ( 0.000 -0.000 0.000) 0.000 8.096 ( 0.000 0.000 0.000) 0.000 8.135 ( 0.000 -0.000 0.000) 0.000 8.156 ( 0.000 0.000 0.000) 0.000 8.156 ( 0.000 0.000 -0.000) 0.000 8.185 ( 0.000 0.000 -0.000) 0.000 8.243 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 -0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.316 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.345 ( 0.000 0.000 0.000) 0.000 8.488 ( 0.000 0.000 0.000) 0.000 8.641 ( 0.000 0.000 0.000) 0.000 8.671 ( -0.000 0.000 -0.000) 0.000 8.751 ( 0.000 0.000 0.000) 0.000 9.143 ( 0.000 0.000 -0.000) 0.000 9.143 ( 0.000 -0.000 -0.000) 0.000 9.145 ( 0.000 -0.000 0.000) 0.000 9.145 ( 0.000 0.000 -0.000) 0.000 9.223 ( 0.000 -0.000 -0.000) 0.000 9.259 ( 0.000 0.000 -0.000) 0.000 10.680 ( 0.000 0.000 0.000) 0.000 10.680 ( -0.000 0.000 0.000) 0.000 10.680 ( 0.000 0.000 -0.000) 0.000 10.680 ( 0.000 0.000 -0.000) 0.000 10.750 ( -0.000 0.000 0.000) 0.000 10.758 ( 0.000 0.000 0.000) 0.000 10.815 ( 0.000 -0.000 -0.000) 0.000 10.821 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/22) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 23.482 -0.294 0.000) 23.484 0.514 ( 26.986 16.205 0.000) 31.478 0.931 ( 48.140 -8.882 0.000) 48.952 1.584 ( 7.601 6.028 0.000) 9.701 1.620 ( 4.404 7.242 0.000) 8.476 1.644 ( 12.580 -5.182 0.000) 13.605 1.705 ( 11.797 -6.091 0.000) 13.277 2.137 ( -13.192 3.509 0.000) 13.650 2.166 ( -5.485 4.022 0.000) 6.801 2.199 ( -1.281 2.542 0.000) 2.847 2.251 ( -1.922 -4.006 0.000) 4.443 2.283 ( 5.541 -2.047 0.000) 5.907 2.322 ( -3.236 -7.963 0.000) 8.595 2.377 ( -12.624 -4.148 0.000) 13.288 2.417 ( 0.614 3.107 0.000) 3.167 2.419 ( -9.721 1.894 0.000) 9.903 2.544 ( -9.550 1.853 0.000) 9.728 2.555 ( -5.537 -0.169 0.000) 5.539 2.568 ( -3.705 2.057 0.000) 4.238 2.574 ( 4.251 2.702 0.000) 5.037 2.616 ( -2.411 2.879 0.000) 3.755 2.623 ( -2.274 -1.830 0.000) 2.919 2.638 ( -10.373 -3.505 0.000) 10.949 2.656 ( -1.618 1.737 0.000) 2.374 2.694 ( -8.376 -6.100 0.000) 10.362 2.700 ( -9.378 2.905 0.000) 9.818 2.776 ( 0.259 -1.112 0.000) 1.142 2.830 ( -2.352 5.325 0.000) 5.821 2.881 ( -3.888 -5.483 0.000) 6.722 2.910 ( 1.067 -7.750 0.000) 7.823 2.947 ( -5.421 -15.343 0.000) 16.272 2.970 ( 4.681 -0.790 0.000) 4.747 3.007 ( 7.347 0.493 0.000) 7.363 3.096 ( 8.542 5.896 0.000) 10.379 3.150 ( 10.760 15.874 0.000) 19.177 3.168 ( 11.508 0.404 0.000) 11.515 3.212 ( -2.073 -3.223 0.000) 3.833 3.250 ( 5.958 17.523 0.000) 18.508 3.294 ( 15.021 -9.746 0.000) 17.906 3.310 ( 3.284 8.570 0.000) 9.177 3.401 ( 7.151 -3.002 0.000) 7.755 3.493 ( 17.080 -4.483 0.000) 17.659 3.493 ( 15.628 -3.638 0.000) 16.046 3.818 ( -14.043 5.107 0.000) 14.942 3.899 ( -8.853 1.389 0.000) 8.961 3.943 ( -4.057 -7.107 0.000) 8.184 3.976 ( -10.500 -0.763 0.000) 10.528 4.078 ( -4.761 3.230 0.000) 5.753 4.083 ( -6.386 2.439 0.000) 6.836 4.094 ( -7.216 -2.377 0.000) 7.597 4.143 ( -6.422 1.759 0.000) 6.659 4.147 ( -2.794 0.626 0.000) 2.863 4.212 ( -4.963 -4.883 0.000) 6.963 4.258 ( 2.493 -3.235 0.000) 4.084 4.269 ( 1.723 3.452 0.000) 3.857 4.280 ( -3.126 -1.277 0.000) 3.377 4.305 ( -1.130 0.023 0.000) 1.130 4.357 ( -1.501 -3.930 0.000) 4.207 4.398 ( 2.940 5.675 0.000) 6.392 4.399 ( 1.703 -0.243 0.000) 1.720 4.466 ( 1.064 1.312 0.000) 1.689 4.482 ( 3.603 -5.558 0.000) 6.623 4.520 ( -2.804 -2.349 0.000) 3.658 4.573 ( 6.388 4.365 0.000) 7.737 4.599 ( 5.813 1.718 0.000) 6.061 4.632 ( 0.604 1.005 0.000) 1.172 4.767 ( 3.649 -0.212 0.000) 3.655 4.819 ( 5.556 -0.612 0.000) 5.589 5.079 ( -4.990 3.486 0.000) 6.087 5.080 ( -5.104 0.350 0.000) 5.116 5.114 ( -0.916 -0.245 0.000) 0.948 5.134 ( -0.439 -3.923 0.000) 3.947 5.433 ( 1.450 1.417 0.000) 2.028 5.472 ( 2.750 -0.593 0.000) 2.814 5.522 ( 0.106 0.315 0.000) 0.332 5.553 ( -1.197 -0.649 0.000) 1.362 5.775 ( -0.175 -0.156 0.000) 0.235 5.776 ( -0.771 0.245 0.000) 0.809 5.794 ( 0.955 0.117 0.000) 0.962 5.807 ( 1.798 -0.149 0.000) 1.804 6.019 ( -1.639 0.989 0.000) 1.915 6.088 ( -3.383 -0.908 0.000) 3.502 6.089 ( 1.338 -2.311 0.000) 2.670 6.167 ( -0.704 4.950 0.000) 4.999 6.177 ( -3.382 1.105 0.000) 3.558 6.242 ( -0.015 -1.261 0.000) 1.261 6.270 ( -1.632 -1.189 0.000) 2.019 6.282 ( -4.078 0.936 0.000) 4.184 6.282 ( 1.207 3.665 0.000) 3.859 6.301 ( 1.827 -0.595 0.000) 1.921 6.322 ( -0.475 -1.921 0.000) 1.979 6.413 ( -1.956 1.438 0.000) 2.428 6.468 ( 0.328 -0.282 0.000) 0.433 6.473 ( -0.027 -1.482 0.000) 1.482 6.502 ( 1.097 0.046 0.000) 1.098 6.562 ( 1.829 -0.170 0.000) 1.837 6.565 ( -3.343 -2.258 0.000) 4.034 6.612 ( -2.498 3.975 0.000) 4.695 6.642 ( -2.331 2.179 0.000) 3.191 6.659 ( -0.768 -1.360 0.000) 1.562 6.671 ( -1.619 -1.936 0.000) 2.523 6.704 ( -0.443 -1.925 0.000) 1.975 6.730 ( -0.778 -2.150 0.000) 2.286 6.759 ( -5.942 1.810 0.000) 6.212 6.767 ( 0.813 3.010 0.000) 3.118 6.816 ( -2.751 -1.373 0.000) 3.074 6.837 ( -0.990 0.619 0.000) 1.168 6.852 ( -0.890 3.359 0.000) 3.475 6.861 ( -11.319 1.498 0.000) 11.417 6.911 ( 1.108 2.186 0.000) 2.450 6.919 ( -0.301 -3.689 0.000) 3.701 6.957 ( 2.212 -2.091 0.000) 3.044 6.959 ( 0.103 0.375 0.000) 0.389 6.985 ( 3.746 -0.950 0.000) 3.865 6.986 ( -2.674 3.708 0.000) 4.572 6.990 ( 2.876 -1.205 0.000) 3.118 7.035 ( 4.636 -2.177 0.000) 5.122 7.041 ( -0.746 -4.151 0.000) 4.218 7.074 ( 3.672 1.369 0.000) 3.919 7.094 ( 3.341 1.529 0.000) 3.674 7.102 ( -1.187 -6.868 0.000) 6.970 7.144 ( 3.760 -0.186 0.000) 3.765 7.182 ( 0.810 2.773 0.000) 2.889 7.208 ( 0.033 -1.093 0.000) 1.093 7.263 ( 0.531 4.921 0.000) 4.950 7.337 ( -2.010 -2.526 0.000) 3.228 7.359 ( 4.124 1.018 0.000) 4.248 7.381 ( 2.328 2.344 0.000) 3.304 7.418 ( 5.091 -1.271 0.000) 5.248 7.469 ( 6.668 -0.082 0.000) 6.668 7.539 ( 2.157 4.340 0.000) 4.846 7.556 ( 2.480 -1.136 0.000) 2.728 7.601 ( 5.510 0.955 0.000) 5.593 7.637 ( 7.435 -2.417 0.000) 7.818 7.766 ( 0.738 -0.079 0.000) 0.743 7.803 ( 1.766 -0.114 0.000) 1.770 7.807 ( -2.542 0.421 0.000) 2.576 7.837 ( 0.248 -0.132 0.000) 0.281 7.961 ( 1.796 -0.409 0.000) 1.842 7.977 ( -1.416 0.136 0.000) 1.422 8.041 ( -2.493 1.005 0.000) 2.687 8.067 ( -2.498 -2.740 0.000) 3.707 8.102 ( -4.158 -1.033 0.000) 4.285 8.139 ( 0.077 0.660 0.000) 0.664 8.154 ( -0.229 0.847 0.000) 0.878 8.192 ( -0.546 -0.248 0.000) 0.600 8.216 ( -2.658 0.442 0.000) 2.694 8.230 ( -3.053 0.159 0.000) 3.057 8.253 ( -0.871 0.046 0.000) 0.872 8.255 ( -2.535 0.948 0.000) 2.706 8.291 ( -1.457 0.517 0.000) 1.546 8.302 ( -2.173 -1.142 0.000) 2.455 8.322 ( -0.780 0.279 0.000) 0.828 8.343 ( 1.501 0.217 0.000) 1.516 8.360 ( -0.759 0.633 0.000) 0.989 8.463 ( -2.750 -2.903 0.000) 3.999 8.496 ( 0.638 0.090 0.000) 0.644 8.623 ( -4.259 0.572 0.000) 4.297 8.679 ( 3.832 -0.219 0.000) 3.838 8.770 ( 2.197 0.073 0.000) 2.199 9.104 ( -3.679 0.084 0.000) 3.680 9.123 ( -2.894 -1.909 0.000) 3.467 9.156 ( 1.340 -0.157 0.000) 1.349 9.179 ( 1.413 0.754 0.000) 1.601 9.233 ( 0.633 0.087 0.000) 0.639 9.259 ( -0.101 0.034 0.000) 0.106 10.683 ( 0.270 0.225 0.000) 0.352 10.683 ( 0.273 0.185 0.000) 0.330 10.686 ( 0.522 -0.220 0.000) 0.567 10.732 ( -0.735 -0.312 0.000) 0.798 10.754 ( 0.459 0.035 0.000) 0.460 10.761 ( 0.265 0.004 0.000) 0.265 10.817 ( 0.083 -0.018 0.000) 0.085 10.818 ( -0.297 0.002 0.000) 0.297 ======================= Grid point 2 (3/22) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 23.175 -1.069 0.000) 23.200 1.016 ( 26.068 16.507 0.000) 30.855 1.651 ( -6.573 1.777 0.000) 6.809 1.728 ( 5.131 8.335 0.000) 9.787 1.797 ( 31.453 -2.288 0.000) 31.536 1.845 ( 14.905 1.877 0.000) 15.023 1.914 ( 6.595 -2.882 0.000) 7.197 1.975 ( -17.472 -11.644 0.000) 20.997 2.030 ( 3.754 -1.593 0.000) 4.078 2.043 ( 0.283 3.121 0.000) 3.134 2.206 ( -4.835 -9.354 0.000) 10.530 2.248 ( -1.024 6.106 0.000) 6.191 2.272 ( -1.921 3.683 0.000) 4.154 2.293 ( -0.463 -5.968 0.000) 5.985 2.310 ( -4.070 -2.391 0.000) 4.721 2.345 ( -4.034 3.786 0.000) 5.532 2.396 ( -9.928 -4.990 0.000) 11.111 2.415 ( -5.324 0.418 0.000) 5.341 2.482 ( -7.669 -2.056 0.000) 7.939 2.505 ( -6.458 -1.593 0.000) 6.652 2.537 ( -0.572 3.802 0.000) 3.844 2.537 ( -6.037 2.978 0.000) 6.732 2.558 ( -1.617 5.766 0.000) 5.989 2.568 ( -0.703 -0.904 0.000) 1.145 2.699 ( 3.417 1.802 0.000) 3.863 2.730 ( -4.990 -14.030 0.000) 14.891 2.777 ( 0.423 -0.873 0.000) 0.970 2.839 ( 10.580 -7.866 0.000) 13.184 2.857 ( 1.093 0.814 0.000) 1.363 2.925 ( 2.394 -7.223 0.000) 7.610 2.928 ( 2.535 -4.454 0.000) 5.125 3.012 ( -0.153 5.964 0.000) 5.966 3.120 ( -9.836 -0.013 0.000) 9.836 3.211 ( 12.715 -1.754 0.000) 12.836 3.272 ( 8.134 -2.051 0.000) 8.388 3.316 ( 5.091 15.014 0.000) 15.854 3.365 ( 6.118 4.982 0.000) 7.890 3.368 ( 8.559 13.721 0.000) 16.171 3.423 ( 9.311 11.319 0.000) 14.657 3.483 ( 1.434 -5.481 0.000) 5.665 3.494 ( -3.736 -0.401 0.000) 3.757 3.566 ( -0.382 -3.865 0.000) 3.883 3.697 ( -11.477 7.154 0.000) 13.524 3.740 ( -9.276 -4.200 0.000) 10.183 3.772 ( 12.927 -4.622 0.000) 13.728 3.810 ( 7.676 -1.472 0.000) 7.816 3.865 ( -10.105 4.375 0.000) 11.012 3.910 ( -10.021 0.226 0.000) 10.024 3.920 ( -5.134 -3.740 0.000) 6.352 3.960 ( -3.074 -4.209 0.000) 5.212 4.011 ( -5.092 2.166 0.000) 5.534 4.101 ( -6.165 -3.422 0.000) 7.051 4.110 ( -0.309 -0.443 0.000) 0.541 4.186 ( -4.191 -1.624 0.000) 4.494 4.290 ( 0.948 -1.061 0.000) 1.423 4.316 ( 0.650 -2.018 0.000) 2.120 4.320 ( -1.670 -0.901 0.000) 1.898 4.350 ( -0.572 -1.083 0.000) 1.224 4.392 ( -5.529 -1.148 0.000) 5.647 4.428 ( -0.466 -0.595 0.000) 0.756 4.442 ( 3.177 0.410 0.000) 3.203 4.515 ( 3.057 0.515 0.000) 3.100 4.552 ( 3.375 -0.749 0.000) 3.457 4.633 ( 0.387 1.336 0.000) 1.391 4.690 ( 4.709 3.334 0.000) 5.770 4.705 ( 3.842 0.777 0.000) 3.920 4.859 ( 5.237 -0.427 0.000) 5.254 4.915 ( 2.992 -0.286 0.000) 3.006 4.973 ( -4.604 0.283 0.000) 4.613 4.981 ( -4.861 4.353 0.000) 6.525 5.090 ( -1.222 0.220 0.000) 1.242 5.118 ( -1.267 -4.260 0.000) 4.444 5.453 ( 1.091 1.463 0.000) 1.825 5.511 ( -1.803 -0.051 0.000) 1.804 5.523 ( 1.828 0.437 0.000) 1.879 5.535 ( 0.045 -1.122 0.000) 1.123 5.762 ( -0.343 1.366 0.000) 1.408 5.778 ( 0.170 -1.766 0.000) 1.775 5.816 ( 1.359 0.459 0.000) 1.434 5.840 ( 1.291 0.605 0.000) 1.426 5.992 ( -0.813 2.818 0.000) 2.933 6.035 ( -2.286 -3.315 0.000) 4.027 6.109 ( -2.951 1.405 0.000) 3.269 6.111 ( 0.433 -4.379 0.000) 4.400 6.169 ( 0.659 6.590 0.000) 6.623 6.184 ( -2.438 0.450 0.000) 2.479 6.203 ( -3.041 3.896 0.000) 4.942 6.226 ( -2.674 -5.170 0.000) 5.820 6.333 ( 1.552 0.176 0.000) 1.562 6.345 ( -2.028 -1.238 0.000) 2.376 6.350 ( 4.468 3.219 0.000) 5.507 6.407 ( 1.286 1.023 0.000) 1.643 6.438 ( -3.644 -0.672 0.000) 3.705 6.456 ( 0.745 -1.142 0.000) 1.364 6.517 ( -1.376 -1.610 0.000) 2.118 6.524 ( 0.958 0.665 0.000) 1.167 6.578 ( -3.291 2.711 0.000) 4.264 6.587 ( -0.751 2.009 0.000) 2.145 6.593 ( -1.133 1.992 0.000) 2.292 6.614 ( -2.948 -5.062 0.000) 5.858 6.628 ( -0.090 -0.134 0.000) 0.161 6.655 ( -2.208 0.005 0.000) 2.208 6.680 ( -4.664 -2.733 0.000) 5.406 6.692 ( -0.689 -0.703 0.000) 0.984 6.760 ( 0.547 0.475 0.000) 0.725 6.760 ( 0.479 1.150 0.000) 1.245 6.828 ( 0.982 -4.454 0.000) 4.561 6.837 ( -0.687 5.293 0.000) 5.337 6.858 ( 1.954 5.824 0.000) 6.143 6.909 ( -1.352 1.439 0.000) 1.974 6.914 ( -0.553 -5.858 0.000) 5.884 6.942 ( -2.947 0.956 0.000) 3.098 6.954 ( -0.227 1.590 0.000) 1.606 6.955 ( 0.018 -2.247 0.000) 2.247 7.019 ( 0.634 2.255 0.000) 2.342 7.031 ( -0.297 -4.259 0.000) 4.269 7.059 ( 2.909 -0.305 0.000) 2.925 7.091 ( -0.156 -5.168 0.000) 5.170 7.092 ( 1.285 -1.636 0.000) 2.080 7.128 ( 2.715 2.107 0.000) 3.437 7.162 ( -1.792 1.841 0.000) 2.569 7.183 ( 4.980 -1.429 0.000) 5.181 7.215 ( -0.409 -4.956 0.000) 4.973 7.273 ( 0.593 7.663 0.000) 7.686 7.281 ( 6.224 0.521 0.000) 6.245 7.317 ( 2.300 -3.199 0.000) 3.940 7.330 ( -3.557 1.457 0.000) 3.844 7.467 ( 6.018 0.693 0.000) 6.058 7.519 ( 3.005 0.691 0.000) 3.084 7.570 ( 0.637 2.002 0.000) 2.101 7.586 ( 3.146 3.630 0.000) 4.803 7.595 ( 2.258 -0.443 0.000) 2.301 7.689 ( -0.320 -0.402 0.000) 0.514 7.725 ( 4.126 -0.094 0.000) 4.127 7.757 ( -0.863 1.804 0.000) 2.000 7.807 ( 1.989 -0.543 0.000) 2.062 7.855 ( 1.845 -0.111 0.000) 1.849 7.886 ( 3.981 0.772 0.000) 4.055 7.953 ( -3.037 -2.049 0.000) 3.663 7.973 ( 1.026 3.411 0.000) 3.562 7.991 ( -1.608 -2.892 0.000) 3.309 8.031 ( 0.347 -4.882 0.000) 4.894 8.043 ( -1.037 -2.104 0.000) 2.346 8.132 ( -1.145 0.733 0.000) 1.360 8.135 ( -2.189 2.761 0.000) 3.523 8.167 ( -2.938 -2.217 0.000) 3.681 8.167 ( -2.652 2.718 0.000) 3.797 8.175 ( -0.356 -0.599 0.000) 0.697 8.205 ( -2.068 -0.009 0.000) 2.068 8.229 ( -1.524 -0.074 0.000) 1.526 8.271 ( -0.615 -0.795 0.000) 1.005 8.273 ( 0.210 -0.234 0.000) 0.315 8.317 ( -2.674 1.096 0.000) 2.890 8.325 ( -0.046 1.659 0.000) 1.660 8.353 ( -0.473 -0.529 0.000) 0.710 8.393 ( -4.271 -2.434 0.000) 4.916 8.506 ( 0.332 0.262 0.000) 0.424 8.546 ( -3.139 -0.171 0.000) 3.143 8.776 ( 6.131 -0.136 0.000) 6.133 8.837 ( 4.706 0.330 0.000) 4.718 9.015 ( -5.562 0.107 0.000) 5.563 9.045 ( -5.108 -1.042 0.000) 5.214 9.188 ( 1.875 -0.280 0.000) 1.895 9.208 ( 1.378 -0.425 0.000) 1.442 9.239 ( -0.087 0.346 0.000) 0.357 9.250 ( -0.925 0.114 0.000) 0.932 10.689 ( 0.361 0.362 0.000) 0.511 10.690 ( 0.513 0.299 0.000) 0.594 10.694 ( 0.231 -0.415 0.000) 0.475 10.716 ( -0.820 -0.372 0.000) 0.900 10.765 ( 0.612 0.116 0.000) 0.623 10.767 ( 0.367 -0.031 0.000) 0.368 10.812 ( -0.285 0.020 0.000) 0.285 10.816 ( -0.227 -0.077 0.000) 0.240 ======================= Grid point 3 (4/22) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -21.391 2.303 0.000) 21.514 1.311 ( 21.391 -2.303 0.000) 21.514 1.493 ( -23.461 -15.928 0.000) 28.357 1.493 ( 23.461 15.928 0.000) 28.357 1.926 ( -4.818 -0.773 0.000) 4.880 1.926 ( 4.818 0.773 0.000) 4.880 1.987 ( -4.198 -9.715 0.000) 10.583 1.987 ( 4.198 9.715 0.000) 10.583 2.101 ( -11.450 -7.138 0.000) 13.493 2.101 ( 11.450 7.138 0.000) 13.493 2.253 ( 2.093 -2.846 0.000) 3.533 2.253 ( -2.093 2.846 0.000) 3.533 2.292 ( -11.988 3.506 0.000) 12.490 2.292 ( 11.988 -3.506 0.000) 12.490 2.335 ( -0.112 -1.260 0.000) 1.265 2.335 ( 0.112 1.260 0.000) 1.265 2.346 ( -3.778 -1.170 0.000) 3.955 2.346 ( 3.778 1.170 0.000) 3.955 2.404 ( 4.473 -4.725 0.000) 6.506 2.404 ( -4.473 4.725 0.000) 6.506 2.553 ( -3.003 0.046 0.000) 3.003 2.553 ( 3.003 -0.046 0.000) 3.003 2.589 ( -11.203 4.413 0.000) 12.041 2.589 ( 11.203 -4.413 0.000) 12.041 2.626 ( 10.859 -14.260 0.000) 17.924 2.626 ( -10.859 14.260 0.000) 17.924 2.770 ( -2.419 -2.936 0.000) 3.805 2.770 ( 2.419 2.936 0.000) 3.805 2.902 ( -4.207 -8.882 0.000) 9.828 2.902 ( 4.207 8.882 0.000) 9.828 2.982 ( 2.621 -6.665 0.000) 7.162 2.982 ( -2.621 6.665 0.000) 7.162 3.239 ( 18.468 -9.678 0.000) 20.851 3.239 ( -18.468 9.678 0.000) 20.851 3.325 ( -0.248 -10.171 0.000) 10.174 3.325 ( 0.248 10.171 0.000) 10.174 3.495 ( -2.844 -5.141 0.000) 5.875 3.495 ( 2.844 5.141 0.000) 5.875 3.513 ( 4.309 -5.321 0.000) 6.847 3.513 ( -4.309 5.321 0.000) 6.847 3.546 ( -10.592 -1.707 0.000) 10.729 3.546 ( 10.592 1.707 0.000) 10.729 3.585 ( -3.631 -8.387 0.000) 9.140 3.585 ( 3.631 8.387 0.000) 9.140 3.667 ( -6.964 0.156 0.000) 6.966 3.667 ( 6.964 -0.156 0.000) 6.966 3.908 ( 3.789 -4.557 0.000) 5.927 3.908 ( -3.789 4.557 0.000) 5.927 3.949 ( -2.981 0.950 0.000) 3.129 3.949 ( 2.981 -0.950 0.000) 3.129 4.011 ( -4.095 0.003 0.000) 4.095 4.011 ( 4.095 -0.003 0.000) 4.095 4.129 ( -2.085 -1.003 0.000) 2.313 4.129 ( 2.085 1.003 0.000) 2.313 4.283 ( 0.940 -0.981 0.000) 1.359 4.283 ( -0.940 0.981 0.000) 1.359 4.332 ( -0.214 -0.672 0.000) 0.705 4.332 ( 0.214 0.672 0.000) 0.705 4.351 ( 3.725 -2.213 0.000) 4.333 4.351 ( -3.725 2.213 0.000) 4.333 4.541 ( -1.752 -1.721 0.000) 2.456 4.541 ( 1.752 1.721 0.000) 2.456 4.609 ( 3.031 -2.184 0.000) 3.736 4.609 ( -3.031 2.184 0.000) 3.736 4.737 ( -0.394 -0.677 0.000) 0.783 4.737 ( 0.394 0.677 0.000) 0.783 4.912 ( 0.875 -2.328 0.000) 2.487 4.912 ( -0.875 2.328 0.000) 2.487 4.942 ( -2.217 -0.230 0.000) 2.229 4.942 ( 2.217 0.230 0.000) 2.229 5.091 ( -1.312 -2.182 0.000) 2.546 5.091 ( 1.312 2.182 0.000) 2.546 5.477 ( -1.504 -0.833 0.000) 1.719 5.477 ( 1.504 0.833 0.000) 1.719 5.538 ( -0.077 -1.049 0.000) 1.052 5.538 ( 0.077 1.049 0.000) 1.052 5.770 ( -0.896 -2.218 0.000) 2.392 5.770 ( 0.896 2.218 0.000) 2.392 5.842 ( -1.074 -0.278 0.000) 1.109 5.842 ( 1.074 0.278 0.000) 1.109 5.999 ( -1.456 -4.760 0.000) 4.978 5.999 ( 1.456 4.760 0.000) 4.978 6.093 ( -1.211 -1.001 0.000) 1.571 6.093 ( 1.211 1.001 0.000) 1.571 6.171 ( 0.432 -1.042 0.000) 1.128 6.171 ( -0.432 1.042 0.000) 1.128 6.188 ( -1.405 -5.213 0.000) 5.399 6.188 ( 1.405 5.213 0.000) 5.399 6.332 ( -1.316 0.317 0.000) 1.353 6.332 ( 1.316 -0.317 0.000) 1.353 6.377 ( -1.847 -1.530 0.000) 2.399 6.377 ( 1.847 1.530 0.000) 2.399 6.470 ( -4.054 -3.365 0.000) 5.269 6.470 ( 4.054 3.365 0.000) 5.269 6.524 ( -3.059 0.329 0.000) 3.076 6.524 ( 3.059 -0.329 0.000) 3.076 6.547 ( -2.225 -1.954 0.000) 2.961 6.547 ( 2.225 1.954 0.000) 2.961 6.584 ( -0.412 -2.766 0.000) 2.797 6.584 ( 0.412 2.766 0.000) 2.797 6.627 ( -0.534 -3.249 0.000) 3.292 6.627 ( 0.534 3.249 0.000) 3.292 6.670 ( -2.048 0.388 0.000) 2.085 6.670 ( 2.048 -0.388 0.000) 2.085 6.774 ( -0.124 -0.663 0.000) 0.675 6.774 ( 0.124 0.663 0.000) 0.675 6.834 ( -0.403 -5.470 0.000) 5.485 6.834 ( 0.403 5.470 0.000) 5.485 6.889 ( -1.465 -3.862 0.000) 4.131 6.889 ( 1.465 3.862 0.000) 4.131 6.899 ( -0.999 -4.833 0.000) 4.935 6.899 ( 0.999 4.833 0.000) 4.935 6.956 ( -0.184 -2.392 0.000) 2.399 6.956 ( 0.184 2.392 0.000) 2.399 7.027 ( -0.282 -4.572 0.000) 4.581 7.027 ( 0.282 4.572 0.000) 4.581 7.084 ( -0.615 -1.026 0.000) 1.197 7.084 ( 0.615 1.026 0.000) 1.197 7.128 ( 1.970 -1.949 0.000) 2.771 7.128 ( -1.970 1.949 0.000) 2.771 7.182 ( -2.800 -4.882 0.000) 5.628 7.182 ( 2.800 4.882 0.000) 5.628 7.252 ( -2.693 1.072 0.000) 2.898 7.252 ( 2.693 -1.072 0.000) 2.898 7.298 ( -0.038 -6.305 0.000) 6.305 7.298 ( 0.038 6.305 0.000) 6.305 7.457 ( -7.280 0.190 0.000) 7.282 7.457 ( 7.280 -0.190 0.000) 7.282 7.563 ( 2.712 -2.780 0.000) 3.884 7.563 ( -2.712 2.780 0.000) 3.884 7.626 ( -0.376 -0.722 0.000) 0.815 7.626 ( 0.376 0.722 0.000) 0.815 7.687 ( -2.147 0.233 0.000) 2.160 7.687 ( 2.147 -0.233 0.000) 2.160 7.815 ( 1.594 -0.842 0.000) 1.803 7.815 ( -1.594 0.842 0.000) 1.803 7.906 ( -0.364 -2.257 0.000) 2.286 7.906 ( 0.364 2.257 0.000) 2.286 7.916 ( -3.718 -0.844 0.000) 3.812 7.916 ( 3.718 0.844 0.000) 3.812 8.033 ( -1.769 -0.706 0.000) 1.905 8.033 ( 1.769 0.706 0.000) 1.905 8.085 ( -2.190 -0.433 0.000) 2.233 8.085 ( 2.190 0.433 0.000) 2.233 8.114 ( 1.729 -0.937 0.000) 1.967 8.114 ( -1.729 0.937 0.000) 1.967 8.176 ( -1.469 -1.023 0.000) 1.790 8.176 ( 1.469 1.023 0.000) 1.790 8.188 ( -1.125 -0.698 0.000) 1.324 8.188 ( 1.125 0.698 0.000) 1.324 8.270 ( 1.021 -2.669 0.000) 2.857 8.270 ( -1.021 2.669 0.000) 2.857 8.314 ( -3.437 -1.311 0.000) 3.679 8.314 ( 3.437 1.311 0.000) 3.679 8.337 ( -1.096 -0.894 0.000) 1.414 8.337 ( 1.096 0.894 0.000) 1.414 8.513 ( -0.701 -0.355 0.000) 0.786 8.513 ( 0.701 0.355 0.000) 0.786 8.898 ( -6.418 -0.107 0.000) 6.419 8.898 ( 6.418 0.107 0.000) 6.419 8.939 ( -5.690 -0.870 0.000) 5.756 8.939 ( 5.690 0.870 0.000) 5.756 9.221 ( -1.091 0.217 0.000) 1.112 9.221 ( 1.091 -0.217 0.000) 1.112 9.232 ( 0.198 -0.534 0.000) 0.570 9.232 ( -0.198 0.534 0.000) 0.570 10.694 ( -0.181 -0.445 0.000) 0.480 10.694 ( 0.181 0.445 0.000) 0.480 10.702 ( -0.703 -0.365 0.000) 0.792 10.702 ( 0.703 0.365 0.000) 0.792 10.772 ( 0.019 -0.069 0.000) 0.072 10.772 ( -0.019 0.069 0.000) 0.072 10.810 ( -0.193 -0.081 0.000) 0.210 10.810 ( 0.193 0.081 0.000) 0.210 ======================= Grid point 8 (5/22) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 16.235 17.038 0.000) 23.534 0.728 ( 30.169 6.780 0.000) 30.922 1.299 ( 26.345 39.313 0.000) 47.324 1.608 ( 5.511 -3.392 0.000) 6.471 1.610 ( 8.702 1.949 0.000) 8.918 1.785 ( 8.629 11.844 0.000) 14.654 1.836 ( 6.981 11.792 0.000) 13.704 2.076 ( -5.865 -10.949 0.000) 12.421 2.093 ( -0.731 -8.905 0.000) 8.935 2.110 ( -12.958 -5.774 0.000) 14.186 2.219 ( 3.932 -4.376 0.000) 5.883 2.246 ( -5.748 -1.589 0.000) 5.964 2.268 ( -11.553 6.116 0.000) 13.072 2.326 ( -4.485 -3.214 0.000) 5.518 2.370 ( -4.203 -4.464 0.000) 6.131 2.452 ( 1.305 0.750 0.000) 1.505 2.478 ( -4.464 -0.458 0.000) 4.488 2.519 ( -3.465 -1.614 0.000) 3.822 2.546 ( -7.014 -13.868 0.000) 15.541 2.566 ( 1.336 -5.737 0.000) 5.890 2.573 ( 3.772 -2.541 0.000) 4.548 2.588 ( -4.198 -0.907 0.000) 4.295 2.672 ( 2.865 -0.549 0.000) 2.917 2.702 ( -1.682 -1.655 0.000) 2.359 2.705 ( 3.098 6.317 0.000) 7.036 2.749 ( 0.489 -1.578 0.000) 1.652 2.766 ( -5.140 0.728 0.000) 5.191 2.807 ( -13.691 9.585 0.000) 16.712 2.886 ( -4.965 0.894 0.000) 5.045 2.894 ( 5.897 3.617 0.000) 6.918 2.898 ( -8.246 2.815 0.000) 8.713 2.900 ( -6.281 5.042 0.000) 8.055 3.071 ( 6.041 5.785 0.000) 8.364 3.074 ( 4.251 -6.207 0.000) 7.523 3.087 ( 8.922 -8.159 0.000) 12.090 3.197 ( -0.277 -0.918 0.000) 0.959 3.263 ( 11.088 4.271 0.000) 11.882 3.345 ( 20.312 -5.708 0.000) 21.099 3.397 ( 8.394 5.984 0.000) 10.309 3.471 ( 8.752 11.933 0.000) 14.798 3.475 ( 5.869 3.943 0.000) 7.070 3.584 ( 6.039 12.068 0.000) 13.495 3.584 ( 4.104 15.411 0.000) 15.948 3.749 ( -10.073 -12.300 0.000) 15.898 3.762 ( -0.720 -10.246 0.000) 10.271 3.933 ( -8.425 -1.628 0.000) 8.581 3.940 ( -2.984 -6.338 0.000) 7.005 3.971 ( -10.270 1.101 0.000) 10.328 4.072 ( -4.473 -5.028 0.000) 6.729 4.099 ( 0.981 -2.809 0.000) 2.975 4.125 ( 0.092 -4.129 0.000) 4.131 4.179 ( 0.527 -4.257 0.000) 4.290 4.203 ( 0.341 1.375 0.000) 1.416 4.206 ( -3.862 -4.096 0.000) 5.630 4.240 ( -6.676 3.723 0.000) 7.644 4.275 ( -3.543 0.961 0.000) 3.671 4.315 ( 1.379 3.180 0.000) 3.466 4.344 ( 1.668 1.570 0.000) 2.291 4.384 ( -2.284 0.012 0.000) 2.284 4.420 ( 2.515 -3.595 0.000) 4.387 4.465 ( -1.943 3.571 0.000) 4.065 4.479 ( 0.523 -1.202 0.000) 1.311 4.525 ( -5.589 4.607 0.000) 7.242 4.575 ( 3.392 -4.804 0.000) 5.880 4.604 ( -0.896 -2.102 0.000) 2.285 4.610 ( 5.825 -0.387 0.000) 5.838 4.812 ( 4.064 4.383 0.000) 5.978 4.894 ( 4.572 4.801 0.000) 6.630 4.963 ( -6.494 -6.781 0.000) 9.389 4.985 ( -4.731 -7.172 0.000) 8.592 5.193 ( 2.875 2.898 0.000) 4.082 5.196 ( 1.152 4.557 0.000) 4.700 5.447 ( 1.918 -1.792 0.000) 2.625 5.479 ( 1.191 2.651 0.000) 2.906 5.508 ( -0.766 -1.113 0.000) 1.351 5.545 ( -1.625 -0.374 0.000) 1.667 5.775 ( -0.936 0.490 0.000) 1.056 5.778 ( 0.282 -1.156 0.000) 1.190 5.791 ( 0.377 0.594 0.000) 0.704 5.824 ( 2.097 1.336 0.000) 2.486 6.000 ( -2.435 -3.322 0.000) 4.118 6.040 ( -4.186 -2.335 0.000) 4.793 6.058 ( 0.785 0.064 0.000) 0.788 6.146 ( -4.081 -6.092 0.000) 7.332 6.205 ( -3.977 -0.761 0.000) 4.049 6.220 ( 0.353 -0.745 0.000) 0.825 6.239 ( 5.184 0.472 0.000) 5.206 6.290 ( 3.235 -0.884 0.000) 3.354 6.313 ( -1.057 0.891 0.000) 1.382 6.322 ( 1.835 1.044 0.000) 2.111 6.324 ( 0.337 0.227 0.000) 0.406 6.415 ( 2.057 0.286 0.000) 2.077 6.444 ( -2.039 -1.328 0.000) 2.433 6.461 ( -2.631 -0.082 0.000) 2.632 6.521 ( 1.212 1.365 0.000) 1.825 6.524 ( -3.653 -1.643 0.000) 4.005 6.577 ( 1.300 1.331 0.000) 1.861 6.596 ( -1.926 -3.475 0.000) 3.974 6.620 ( -1.621 -0.928 0.000) 1.868 6.625 ( 0.169 -3.417 0.000) 3.422 6.660 ( -3.395 1.486 0.000) 3.706 6.711 ( -2.788 -0.975 0.000) 2.954 6.735 ( 0.377 -0.981 0.000) 1.051 6.741 ( -1.076 -7.448 0.000) 7.525 6.757 ( 0.658 -0.797 0.000) 1.034 6.794 ( -7.517 -3.483 0.000) 8.285 6.811 ( 2.012 -2.294 0.000) 3.051 6.836 ( -0.593 0.015 0.000) 0.593 6.874 ( -4.413 -1.428 0.000) 4.638 6.889 ( 2.546 -3.090 0.000) 4.004 6.896 ( -8.603 0.376 0.000) 8.611 6.913 ( 3.040 -2.105 0.000) 3.698 6.964 ( 0.055 4.598 0.000) 4.598 6.966 ( -1.152 -2.150 0.000) 2.439 7.001 ( -1.387 2.769 0.000) 3.097 7.012 ( 1.142 1.230 0.000) 1.678 7.029 ( 3.719 1.791 0.000) 4.127 7.036 ( -0.773 1.165 0.000) 1.399 7.082 ( 1.776 -1.230 0.000) 2.160 7.088 ( 3.201 7.231 0.000) 7.908 7.150 ( 1.354 4.068 0.000) 4.288 7.166 ( 7.313 3.225 0.000) 7.992 7.206 ( -0.963 -0.295 0.000) 1.007 7.249 ( 0.004 1.668 0.000) 1.668 7.316 ( -0.389 -1.454 0.000) 1.505 7.319 ( -2.950 0.996 0.000) 3.114 7.400 ( 3.550 0.793 0.000) 3.638 7.421 ( 10.168 2.356 0.000) 10.438 7.476 ( 0.109 7.061 0.000) 7.062 7.498 ( 6.910 3.994 0.000) 7.982 7.583 ( 8.068 -2.458 0.000) 8.434 7.595 ( 0.638 3.882 0.000) 3.934 7.629 ( 5.629 2.534 0.000) 6.173 7.688 ( 2.848 7.490 0.000) 8.013 7.759 ( -1.179 0.230 0.000) 1.201 7.787 ( -1.255 -1.362 0.000) 1.852 7.793 ( -0.899 -2.335 0.000) 2.502 7.833 ( -0.228 0.321 0.000) 0.393 7.935 ( -3.125 -3.421 0.000) 4.633 7.972 ( 0.014 1.387 0.000) 1.388 8.022 ( -1.599 -0.695 0.000) 1.744 8.075 ( -1.940 0.877 0.000) 2.129 8.076 ( -4.650 -1.566 0.000) 4.907 8.121 ( -1.232 -4.258 0.000) 4.432 8.146 ( 0.391 -0.475 0.000) 0.615 8.163 ( -2.353 -1.237 0.000) 2.658 8.206 ( -0.734 -2.255 0.000) 2.371 8.224 ( 0.004 -0.754 0.000) 0.754 8.236 ( -1.555 -0.773 0.000) 1.737 8.270 ( -0.496 -3.959 0.000) 3.990 8.288 ( 0.772 0.052 0.000) 0.774 8.299 ( -0.339 0.498 0.000) 0.603 8.318 ( -1.970 0.822 0.000) 2.135 8.320 ( -0.632 -0.746 0.000) 0.978 8.356 ( 0.404 -1.171 0.000) 1.239 8.404 ( -5.842 -1.559 0.000) 6.046 8.497 ( 0.249 -0.012 0.000) 0.249 8.605 ( -2.291 -2.487 0.000) 3.381 8.709 ( 3.002 3.309 0.000) 4.467 8.789 ( 2.230 1.996 0.000) 2.993 9.084 ( -2.389 -2.575 0.000) 3.512 9.113 ( -3.340 -0.767 0.000) 3.427 9.157 ( 0.459 0.819 0.000) 0.939 9.172 ( 0.639 -0.034 0.000) 0.640 9.237 ( 0.306 0.061 0.000) 0.312 9.260 ( -0.062 -0.137 0.000) 0.150 10.681 ( 0.254 -0.102 0.000) 0.274 10.681 ( 0.157 0.050 0.000) 0.165 10.695 ( 0.469 0.691 0.000) 0.835 10.731 ( -0.556 -0.077 0.000) 0.561 10.756 ( 0.298 0.182 0.000) 0.349 10.759 ( 0.046 0.038 0.000) 0.060 10.815 ( -0.329 -0.336 0.000) 0.470 10.816 ( -0.163 -0.112 0.000) 0.197 ======================= Grid point 9 (6/22) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 19.506 10.280 0.000) 22.049 1.307 ( 28.861 6.708 0.000) 29.631 1.649 ( -10.922 -8.014 0.000) 13.547 1.725 ( -1.572 7.028 0.000) 7.202 1.839 ( 3.088 1.032 0.000) 3.256 1.865 ( 0.709 -2.549 0.000) 2.646 1.904 ( 9.523 1.071 0.000) 9.583 1.974 ( 10.425 5.971 0.000) 12.014 2.053 ( 3.947 -1.324 0.000) 4.163 2.056 ( 10.310 11.407 0.000) 15.376 2.147 ( -3.418 0.445 0.000) 3.447 2.154 ( -9.944 -7.365 0.000) 12.375 2.238 ( 9.033 5.240 0.000) 10.443 2.289 ( -4.579 1.212 0.000) 4.737 2.345 ( -8.633 3.249 0.000) 9.225 2.356 ( 4.042 -2.871 0.000) 4.958 2.408 ( -4.972 -5.487 0.000) 7.405 2.430 ( -4.665 3.528 0.000) 5.848 2.446 ( -3.946 -3.159 0.000) 5.054 2.490 ( -4.375 0.539 0.000) 4.409 2.561 ( -10.102 2.422 0.000) 10.389 2.568 ( -7.442 0.135 0.000) 7.443 2.608 ( -5.204 2.110 0.000) 5.616 2.625 ( -4.184 5.145 0.000) 6.632 2.626 ( 2.528 -6.961 0.000) 7.406 2.673 ( 5.001 -3.941 0.000) 6.367 2.759 ( 0.762 -4.428 0.000) 4.493 2.789 ( -1.094 -1.377 0.000) 1.759 2.810 ( 6.064 10.804 0.000) 12.389 2.861 ( 0.571 -2.352 0.000) 2.420 2.967 ( 6.172 -9.793 0.000) 11.576 3.003 ( 4.420 9.109 0.000) 10.125 3.123 ( 1.549 1.489 0.000) 2.149 3.212 ( 2.481 -13.919 0.000) 14.139 3.230 ( 0.643 2.009 0.000) 2.110 3.240 ( 9.239 3.637 0.000) 9.930 3.424 ( 2.116 -3.356 0.000) 3.967 3.487 ( -6.987 -11.966 0.000) 13.856 3.536 ( 6.186 4.566 0.000) 7.689 3.580 ( -13.943 8.749 0.000) 16.460 3.629 ( 4.509 9.557 0.000) 10.567 3.636 ( 1.318 9.571 0.000) 9.661 3.652 ( 4.952 6.073 0.000) 7.836 3.722 ( 7.891 2.188 0.000) 8.189 3.765 ( 15.745 -2.969 0.000) 16.023 3.797 ( 3.909 -4.780 0.000) 6.175 3.886 ( -8.490 7.012 0.000) 11.011 3.887 ( 2.518 -2.512 0.000) 3.556 3.949 ( -8.528 0.658 0.000) 8.553 4.009 ( -5.729 -1.017 0.000) 5.819 4.036 ( -15.533 8.641 0.000) 17.775 4.101 ( -6.136 3.684 0.000) 7.157 4.114 ( 0.849 0.132 0.000) 0.859 4.158 ( -2.419 -1.913 0.000) 3.084 4.229 ( -0.020 -2.745 0.000) 2.745 4.236 ( 2.222 -3.722 0.000) 4.335 4.351 ( -0.904 1.570 0.000) 1.812 4.361 ( -0.458 1.515 0.000) 1.583 4.372 ( 2.854 -3.390 0.000) 4.432 4.401 ( -6.317 3.310 0.000) 7.132 4.449 ( 2.185 0.473 0.000) 2.236 4.457 ( 0.815 -6.640 0.000) 6.690 4.514 ( 1.119 -4.400 0.000) 4.540 4.603 ( 1.108 -3.572 0.000) 3.740 4.638 ( 2.409 -7.399 0.000) 7.781 4.684 ( 1.585 -3.453 0.000) 3.799 4.833 ( -6.344 -7.524 0.000) 9.841 4.877 ( -0.203 -4.727 0.000) 4.731 4.922 ( 0.230 0.639 0.000) 0.679 4.978 ( 2.893 2.831 0.000) 4.048 5.204 ( 0.283 7.999 0.000) 8.004 5.216 ( 0.292 7.833 0.000) 7.838 5.461 ( 0.364 -1.348 0.000) 1.396 5.493 ( -1.582 -1.821 0.000) 2.412 5.515 ( -0.565 -0.469 0.000) 0.735 5.527 ( 2.302 0.291 0.000) 2.321 5.755 ( -0.890 -0.226 0.000) 0.918 5.786 ( 0.814 0.379 0.000) 0.898 5.815 ( 1.921 -0.442 0.000) 1.971 5.860 ( 0.863 1.054 0.000) 1.362 5.960 ( -4.203 -3.021 0.000) 5.176 5.977 ( 0.279 -3.822 0.000) 3.832 6.071 ( -2.912 -4.371 0.000) 5.252 6.079 ( 1.078 0.639 0.000) 1.253 6.122 ( -3.541 -0.837 0.000) 3.639 6.223 ( -1.182 0.857 0.000) 1.460 6.264 ( -1.564 3.477 0.000) 3.813 6.292 ( 0.408 0.915 0.000) 1.002 6.341 ( -1.121 0.719 0.000) 1.332 6.350 ( 0.623 1.730 0.000) 1.838 6.396 ( -0.201 0.307 0.000) 0.367 6.408 ( 5.707 -2.003 0.000) 6.049 6.424 ( -2.435 0.525 0.000) 2.491 6.449 ( 2.050 -0.064 0.000) 2.051 6.473 ( -1.751 -2.370 0.000) 2.947 6.512 ( -3.362 -4.845 0.000) 5.897 6.536 ( -0.120 0.183 0.000) 0.219 6.585 ( -2.477 -1.052 0.000) 2.692 6.597 ( -2.305 0.668 0.000) 2.399 6.618 ( -0.381 -2.115 0.000) 2.149 6.642 ( -3.688 0.031 0.000) 3.688 6.653 ( 1.664 -0.558 0.000) 1.755 6.657 ( -3.108 1.079 0.000) 3.290 6.712 ( -1.433 0.487 0.000) 1.513 6.727 ( 0.355 -5.371 0.000) 5.383 6.758 ( 0.234 -1.043 0.000) 1.069 6.761 ( -2.211 -1.067 0.000) 2.455 6.815 ( -1.295 -0.254 0.000) 1.319 6.830 ( -1.918 -4.580 0.000) 4.965 6.869 ( -1.671 -1.539 0.000) 2.272 6.881 ( 2.172 -1.763 0.000) 2.797 6.961 ( -0.062 4.372 0.000) 4.372 6.973 ( 1.114 -2.605 0.000) 2.833 6.989 ( 0.640 0.842 0.000) 1.058 7.006 ( 3.726 -2.974 0.000) 4.767 7.039 ( 0.924 4.017 0.000) 4.122 7.059 ( 1.415 1.897 0.000) 2.367 7.084 ( -0.354 1.535 0.000) 1.575 7.118 ( 2.121 0.799 0.000) 2.267 7.141 ( 3.716 4.046 0.000) 5.494 7.178 ( -2.101 0.391 0.000) 2.137 7.198 ( 2.575 3.330 0.000) 4.210 7.215 ( -2.488 2.098 0.000) 3.254 7.283 ( -1.897 -2.365 0.000) 3.031 7.285 ( 2.476 0.299 0.000) 2.494 7.327 ( 6.903 2.887 0.000) 7.483 7.462 ( -1.447 6.785 0.000) 6.938 7.477 ( 4.431 1.184 0.000) 4.587 7.535 ( 1.582 1.628 0.000) 2.270 7.619 ( 0.010 2.923 0.000) 2.924 7.623 ( 1.960 3.020 0.000) 3.600 7.681 ( 0.633 0.220 0.000) 0.671 7.704 ( -0.247 5.709 0.000) 5.715 7.720 ( 2.040 -1.009 0.000) 2.276 7.774 ( 4.133 -2.403 0.000) 4.781 7.778 ( -0.641 0.380 0.000) 0.746 7.832 ( 5.699 -6.456 0.000) 8.612 7.847 ( 2.470 -0.490 0.000) 2.518 7.893 ( -0.363 -5.250 0.000) 5.263 7.932 ( -4.280 0.032 0.000) 4.280 7.985 ( -1.601 0.249 0.000) 1.620 8.001 ( -1.691 -1.742 0.000) 2.428 8.037 ( -0.772 2.678 0.000) 2.787 8.067 ( -3.606 -5.229 0.000) 6.351 8.135 ( -1.404 -2.113 0.000) 2.536 8.148 ( 0.357 -1.544 0.000) 1.585 8.190 ( -2.312 1.417 0.000) 2.712 8.204 ( -1.011 1.066 0.000) 1.469 8.213 ( -1.345 -2.225 0.000) 2.600 8.223 ( -1.668 0.455 0.000) 1.728 8.251 ( -3.844 -0.872 0.000) 3.942 8.300 ( 0.302 2.321 0.000) 2.341 8.313 ( 0.711 -2.087 0.000) 2.205 8.324 ( 0.837 -0.202 0.000) 0.861 8.338 ( -1.535 -0.834 0.000) 1.747 8.353 ( -0.799 0.674 0.000) 1.045 8.505 ( 0.518 -0.319 0.000) 0.609 8.546 ( -3.025 -0.267 0.000) 3.036 8.791 ( 5.402 1.801 0.000) 5.694 8.854 ( 4.435 1.473 0.000) 4.673 9.013 ( -4.791 -0.499 0.000) 4.817 9.036 ( -4.705 0.107 0.000) 4.706 9.179 ( 1.571 -0.526 0.000) 1.657 9.186 ( 0.951 -1.483 0.000) 1.761 9.239 ( -0.089 -0.359 0.000) 0.370 9.251 ( -0.893 -0.104 0.000) 0.899 10.687 ( 0.343 -0.143 0.000) 0.371 10.689 ( 0.491 -0.290 0.000) 0.570 10.702 ( 0.266 0.714 0.000) 0.761 10.717 ( -0.729 0.516 0.000) 0.893 10.763 ( 0.339 -0.301 0.000) 0.453 10.765 ( 0.524 -0.149 0.000) 0.545 10.807 ( -0.384 -0.510 0.000) 0.638 10.810 ( -0.452 -0.527 0.000) 0.694 ======================= Grid point 10 (7/22) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -7.834 0.008 0.000) 7.834 1.377 ( 7.224 5.211 0.000) 8.907 1.409 ( -20.928 7.621 0.000) 22.272 1.689 ( -7.641 -7.594 0.000) 10.773 1.820 ( 23.322 8.738 0.000) 24.905 1.877 ( -1.363 -2.864 0.000) 3.172 1.930 ( -10.939 -2.734 0.000) 11.275 1.992 ( -3.726 3.450 0.000) 5.078 2.140 ( 6.105 -4.357 0.000) 7.501 2.180 ( 5.126 -2.739 0.000) 5.812 2.243 ( -0.966 2.996 0.000) 3.148 2.265 ( -1.508 -1.725 0.000) 2.291 2.277 ( -3.161 2.699 0.000) 4.156 2.288 ( 5.452 -3.154 0.000) 6.298 2.361 ( 8.632 2.857 0.000) 9.093 2.369 ( -2.023 0.059 0.000) 2.024 2.376 ( -6.575 2.223 0.000) 6.941 2.395 ( 0.492 3.997 0.000) 4.027 2.440 ( 3.397 2.604 0.000) 4.281 2.446 ( 11.660 6.538 0.000) 13.368 2.480 ( -2.867 -5.874 0.000) 6.537 2.503 ( -3.116 4.748 0.000) 5.679 2.559 ( 8.345 2.463 0.000) 8.700 2.613 ( -2.902 -7.524 0.000) 8.064 2.631 ( 11.458 5.081 0.000) 12.534 2.737 ( -10.093 2.057 0.000) 10.300 2.757 ( 5.338 -2.333 0.000) 5.826 2.827 ( -10.586 1.565 0.000) 10.701 2.883 ( 2.115 -3.635 0.000) 4.205 2.933 ( 4.776 4.233 0.000) 6.382 3.033 ( -0.721 -8.275 0.000) 8.307 3.051 ( 0.105 -0.162 0.000) 0.193 3.090 ( 11.009 4.418 0.000) 11.862 3.129 ( -2.201 1.654 0.000) 2.753 3.187 ( -4.810 -11.105 0.000) 12.102 3.285 ( -5.022 -7.687 0.000) 9.182 3.297 ( -7.845 -8.655 0.000) 11.681 3.435 ( -0.894 2.207 0.000) 2.381 3.543 ( 7.623 3.651 0.000) 8.452 3.553 ( -12.577 8.751 0.000) 15.321 3.662 ( 1.585 7.581 0.000) 7.745 3.667 ( -15.398 7.986 0.000) 17.346 3.707 ( -1.990 7.652 0.000) 7.907 3.727 ( 9.426 2.827 0.000) 9.841 3.736 ( -12.019 5.300 0.000) 13.135 3.774 ( -1.563 8.345 0.000) 8.490 3.839 ( 5.148 -1.760 0.000) 5.440 3.929 ( 8.622 -1.948 0.000) 8.839 3.929 ( -1.953 -2.930 0.000) 3.521 3.997 ( 1.484 4.885 0.000) 5.105 4.015 ( 6.217 0.980 0.000) 6.294 4.058 ( 2.138 4.348 0.000) 4.845 4.133 ( -0.850 1.146 0.000) 1.427 4.169 ( 5.063 2.277 0.000) 5.551 4.240 ( -0.444 -2.983 0.000) 3.016 4.294 ( -0.750 0.335 0.000) 0.821 4.304 ( 6.739 -1.940 0.000) 7.013 4.321 ( 0.122 -0.113 0.000) 0.166 4.337 ( -4.283 -3.284 0.000) 5.397 4.408 ( 1.114 3.024 0.000) 3.223 4.456 ( -0.343 -4.997 0.000) 5.009 4.501 ( -2.544 -6.604 0.000) 7.077 4.547 ( 5.070 -2.348 0.000) 5.587 4.605 ( -2.255 -3.260 0.000) 3.963 4.656 ( -1.648 -6.014 0.000) 6.235 4.672 ( -2.023 -7.211 0.000) 7.490 4.757 ( 0.667 -9.546 0.000) 9.569 4.828 ( -2.428 -7.868 0.000) 8.235 4.957 ( 1.202 2.531 0.000) 2.802 4.987 ( -1.881 3.138 0.000) 3.658 5.212 ( 0.465 9.423 0.000) 9.435 5.230 ( 1.297 8.628 0.000) 8.725 5.455 ( -2.000 -1.302 0.000) 2.386 5.473 ( 0.949 -1.602 0.000) 1.862 5.516 ( 0.233 -0.892 0.000) 0.922 5.548 ( 0.051 -0.054 0.000) 0.074 5.740 ( -0.574 -0.657 0.000) 0.872 5.807 ( 1.052 1.371 0.000) 1.729 5.847 ( -1.759 0.781 0.000) 1.925 5.859 ( 1.976 1.127 0.000) 2.275 5.889 ( -2.380 -5.465 0.000) 5.961 5.996 ( 1.222 -4.400 0.000) 4.567 6.049 ( 0.139 -3.252 0.000) 3.255 6.091 ( -0.725 1.454 0.000) 1.624 6.099 ( 1.522 0.154 0.000) 1.530 6.163 ( -2.261 -0.614 0.000) 2.343 6.243 ( -0.949 4.147 0.000) 4.254 6.286 ( -0.983 2.875 0.000) 3.039 6.345 ( 1.995 1.312 0.000) 2.387 6.347 ( 1.762 0.290 0.000) 1.786 6.375 ( -2.116 0.520 0.000) 2.179 6.401 ( -4.047 -3.559 0.000) 5.389 6.412 ( 0.779 -0.402 0.000) 0.877 6.471 ( 0.113 -3.611 0.000) 3.613 6.508 ( 1.380 -2.235 0.000) 2.627 6.509 ( 0.298 -0.204 0.000) 0.361 6.532 ( -3.645 1.065 0.000) 3.797 6.544 ( 0.581 -2.146 0.000) 2.223 6.561 ( -0.907 0.613 0.000) 1.094 6.566 ( 3.675 -0.016 0.000) 3.675 6.637 ( 0.493 -3.052 0.000) 3.091 6.682 ( -1.188 0.265 0.000) 1.218 6.688 ( 3.614 0.141 0.000) 3.617 6.702 ( 1.606 3.266 0.000) 3.640 6.718 ( -1.971 -2.481 0.000) 3.169 6.754 ( -0.800 -1.751 0.000) 1.926 6.766 ( 1.703 -1.975 0.000) 2.608 6.780 ( -2.164 -1.775 0.000) 2.799 6.835 ( 2.560 -0.236 0.000) 2.571 6.841 ( -0.170 -2.824 0.000) 2.829 6.891 ( -0.757 -0.026 0.000) 0.758 6.962 ( -0.251 -0.668 0.000) 0.714 6.994 ( 0.956 -0.108 0.000) 0.962 7.010 ( -0.678 2.771 0.000) 2.852 7.013 ( -0.593 -4.323 0.000) 4.363 7.038 ( -1.641 -0.198 0.000) 1.653 7.059 ( -0.078 4.125 0.000) 4.126 7.106 ( -1.766 0.019 0.000) 1.766 7.123 ( 3.927 0.066 0.000) 3.928 7.132 ( -2.480 -0.516 0.000) 2.534 7.190 ( 1.227 1.995 0.000) 2.342 7.190 ( -0.291 3.498 0.000) 3.510 7.256 ( -1.260 0.574 0.000) 1.385 7.261 ( 3.704 2.370 0.000) 4.397 7.358 ( 4.706 7.180 0.000) 8.584 7.419 ( -2.982 4.326 0.000) 5.254 7.459 ( -7.847 -0.537 0.000) 7.865 7.460 ( 6.122 0.270 0.000) 6.128 7.539 ( 1.201 2.025 0.000) 2.354 7.592 ( -4.807 0.454 0.000) 4.829 7.631 ( -0.827 1.583 0.000) 1.786 7.647 ( 0.258 1.461 0.000) 1.483 7.700 ( -2.254 0.608 0.000) 2.335 7.709 ( -0.025 2.046 0.000) 2.046 7.769 ( -0.556 -4.075 0.000) 4.113 7.815 ( -1.132 -0.000 0.000) 1.132 7.862 ( -1.168 -4.626 0.000) 4.771 7.866 ( -0.877 -1.702 0.000) 1.915 7.913 ( 2.058 -1.079 0.000) 2.324 7.938 ( 2.049 0.014 0.000) 2.049 7.997 ( -0.709 -1.698 0.000) 1.840 8.000 ( 3.007 -3.000 0.000) 4.247 8.034 ( 2.092 -2.917 0.000) 3.590 8.065 ( 3.358 -0.899 0.000) 3.476 8.103 ( -2.109 -0.699 0.000) 2.222 8.125 ( -2.410 -0.369 0.000) 2.438 8.169 ( -1.520 0.163 0.000) 1.528 8.187 ( 0.554 -5.034 0.000) 5.064 8.206 ( 1.816 -0.480 0.000) 1.878 8.210 ( 0.764 1.207 0.000) 1.428 8.233 ( 1.002 2.786 0.000) 2.961 8.304 ( -0.870 1.949 0.000) 2.134 8.309 ( -0.761 0.193 0.000) 0.785 8.323 ( -0.176 1.156 0.000) 1.169 8.334 ( 0.994 0.663 0.000) 1.195 8.340 ( -0.350 -0.382 0.000) 0.518 8.508 ( -1.077 -0.222 0.000) 1.100 8.519 ( 1.193 0.152 0.000) 1.202 8.898 ( 4.739 0.104 0.000) 4.740 8.900 ( -4.742 0.412 0.000) 4.760 8.944 ( -3.971 1.204 0.000) 4.150 8.961 ( 4.302 1.011 0.000) 4.419 9.204 ( 0.463 -1.716 0.000) 1.778 9.204 ( 0.660 -1.488 0.000) 1.627 9.229 ( -1.031 0.044 0.000) 1.032 9.237 ( 0.174 -0.080 0.000) 0.192 10.689 ( -0.187 -0.159 0.000) 0.245 10.694 ( -0.186 -0.343 0.000) 0.390 10.708 ( -0.148 0.868 0.000) 0.881 10.710 ( 0.653 0.579 0.000) 0.873 10.767 ( -0.045 -0.365 0.000) 0.367 10.770 ( -0.105 -0.233 0.000) 0.256 10.803 ( -0.122 -0.712 0.000) 0.723 10.805 ( 0.203 -0.728 0.000) 0.756 ======================= Grid point 12 (8/22) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -16.557 12.134 0.000) 20.527 1.002 ( -21.414 10.439 0.000) 23.823 1.590 ( -2.013 -2.867 0.000) 3.503 1.651 ( 5.555 3.464 0.000) 6.547 1.774 ( 1.814 1.976 0.000) 2.683 1.894 ( 1.763 -5.900 0.000) 6.157 1.930 ( -0.662 -2.835 0.000) 2.912 2.092 ( -32.931 16.288 0.000) 36.739 2.134 ( -1.943 -0.860 0.000) 2.125 2.155 ( -14.593 6.290 0.000) 15.891 2.176 ( -1.233 -0.315 0.000) 1.272 2.218 ( -0.455 -3.111 0.000) 3.144 2.258 ( 3.986 -2.661 0.000) 4.793 2.290 ( 14.857 7.765 0.000) 16.764 2.331 ( 3.237 -4.144 0.000) 5.258 2.353 ( -1.357 0.891 0.000) 1.623 2.402 ( 9.703 -1.482 0.000) 9.816 2.405 ( -3.382 -6.014 0.000) 6.900 2.466 ( -0.662 3.503 0.000) 3.565 2.479 ( 3.750 -0.932 0.000) 3.864 2.493 ( 8.246 -1.663 0.000) 8.412 2.561 ( -0.878 -2.112 0.000) 2.287 2.562 ( -0.397 0.273 0.000) 0.482 2.677 ( 7.332 6.169 0.000) 9.582 2.684 ( 11.656 5.947 0.000) 13.085 2.738 ( 0.094 -3.364 0.000) 3.365 2.808 ( 3.565 -1.172 0.000) 3.753 2.897 ( 2.577 -2.704 0.000) 3.735 2.946 ( -3.823 -14.217 0.000) 14.722 2.953 ( -0.261 -2.508 0.000) 2.521 3.009 ( -11.837 -8.738 0.000) 14.713 3.037 ( -5.148 4.665 0.000) 6.947 3.086 ( -8.485 4.372 0.000) 9.545 3.096 ( -4.560 -8.307 0.000) 9.477 3.140 ( -1.057 -3.307 0.000) 3.472 3.176 ( 0.777 12.308 0.000) 12.333 3.280 ( 1.918 6.740 0.000) 7.008 3.314 ( -9.235 6.891 0.000) 11.523 3.427 ( 13.278 -5.054 0.000) 14.207 3.530 ( -5.885 5.347 0.000) 7.951 3.541 ( -0.907 6.763 0.000) 6.824 3.619 ( -4.521 2.027 0.000) 4.954 3.698 ( -2.844 4.493 0.000) 5.318 3.752 ( 4.108 1.394 0.000) 4.338 3.784 ( 8.540 -1.195 0.000) 8.623 3.831 ( -2.728 0.101 0.000) 2.730 3.834 ( -9.531 1.253 0.000) 9.613 3.933 ( 8.584 -1.719 0.000) 8.754 4.018 ( 3.948 4.077 0.000) 5.676 4.024 ( 3.043 2.659 0.000) 4.041 4.059 ( -0.438 7.182 0.000) 7.196 4.132 ( 0.065 -0.183 0.000) 0.194 4.152 ( 7.740 1.614 0.000) 7.907 4.201 ( -0.742 -0.768 0.000) 1.068 4.231 ( -4.518 -6.822 0.000) 8.183 4.303 ( 5.940 -0.119 0.000) 5.941 4.369 ( 4.011 -0.619 0.000) 4.059 4.371 ( -1.043 -3.621 0.000) 3.768 4.382 ( -0.420 -0.074 0.000) 0.427 4.406 ( -2.278 1.902 0.000) 2.968 4.444 ( -0.338 -0.546 0.000) 0.642 4.469 ( 3.676 -1.436 0.000) 3.946 4.549 ( -3.235 -7.603 0.000) 8.263 4.570 ( -0.327 -4.492 0.000) 4.504 4.598 ( -1.641 0.120 0.000) 1.646 4.628 ( -3.960 -6.543 0.000) 7.648 4.835 ( 5.149 -6.729 0.000) 8.473 4.846 ( 4.727 -7.998 0.000) 9.290 4.925 ( -3.575 3.775 0.000) 5.199 4.955 ( -1.491 2.987 0.000) 3.339 5.217 ( -0.120 8.041 0.000) 8.042 5.246 ( -0.429 6.516 0.000) 6.530 5.428 ( -0.375 -1.063 0.000) 1.127 5.493 ( 0.923 -1.959 0.000) 2.166 5.513 ( -0.818 -0.051 0.000) 0.819 5.541 ( -0.324 -0.571 0.000) 0.656 5.747 ( 1.392 -0.144 0.000) 1.400 5.801 ( -1.823 0.026 0.000) 1.823 5.813 ( -1.585 0.428 0.000) 1.641 5.840 ( -0.686 0.352 0.000) 0.771 5.932 ( 3.682 -2.260 0.000) 4.320 6.014 ( 0.744 -4.303 0.000) 4.367 6.054 ( 0.381 -1.787 0.000) 1.827 6.076 ( 0.991 -1.928 0.000) 2.168 6.168 ( 1.792 -1.260 0.000) 2.191 6.172 ( 4.699 0.410 0.000) 4.717 6.230 ( 0.126 6.211 0.000) 6.213 6.297 ( 1.719 1.160 0.000) 2.074 6.315 ( -3.674 -0.328 0.000) 3.689 6.341 ( -1.143 1.017 0.000) 1.530 6.370 ( -2.363 0.107 0.000) 2.365 6.398 ( 0.759 0.987 0.000) 1.245 6.415 ( 2.340 -2.854 0.000) 3.691 6.476 ( -1.474 -1.324 0.000) 1.982 6.511 ( 0.163 -3.091 0.000) 3.095 6.521 ( 5.680 0.019 0.000) 5.680 6.535 ( 1.000 -1.258 0.000) 1.607 6.550 ( 0.991 0.969 0.000) 1.386 6.567 ( 2.289 -0.557 0.000) 2.356 6.625 ( 0.184 -3.068 0.000) 3.073 6.647 ( -1.490 1.316 0.000) 1.988 6.673 ( 0.390 -2.988 0.000) 3.013 6.704 ( 2.999 -3.387 0.000) 4.524 6.721 ( 1.232 0.904 0.000) 1.528 6.721 ( -0.009 1.880 0.000) 1.880 6.733 ( -1.133 -2.589 0.000) 2.826 6.769 ( 1.990 2.039 0.000) 2.850 6.819 ( 3.642 1.885 0.000) 4.101 6.864 ( 0.549 -3.079 0.000) 3.128 6.870 ( -0.291 -1.680 0.000) 1.705 6.886 ( 1.933 0.421 0.000) 1.979 6.928 ( -3.229 -5.686 0.000) 6.539 6.968 ( -1.222 -2.331 0.000) 2.632 7.006 ( 0.373 2.620 0.000) 2.646 7.021 ( -0.218 -3.628 0.000) 3.635 7.035 ( 0.614 0.166 0.000) 0.636 7.053 ( -0.763 4.710 0.000) 4.771 7.055 ( -2.563 -0.348 0.000) 2.587 7.084 ( -2.472 -0.844 0.000) 2.612 7.182 ( -1.194 5.717 0.000) 5.840 7.192 ( 1.460 0.359 0.000) 1.504 7.219 ( -2.889 2.107 0.000) 3.575 7.224 ( 3.498 2.738 0.000) 4.442 7.287 ( -9.300 0.597 0.000) 9.319 7.304 ( 0.441 -2.478 0.000) 2.517 7.362 ( -3.074 0.363 0.000) 3.095 7.422 ( 1.491 12.919 0.000) 13.005 7.467 ( -6.310 1.766 0.000) 6.552 7.533 ( 1.318 4.870 0.000) 5.045 7.548 ( 0.753 -0.011 0.000) 0.753 7.602 ( -4.484 2.559 0.000) 5.163 7.632 ( -0.576 3.061 0.000) 3.115 7.701 ( 1.459 1.126 0.000) 1.843 7.713 ( -2.491 -2.202 0.000) 3.325 7.751 ( -0.966 2.594 0.000) 2.768 7.766 ( 0.494 -5.262 0.000) 5.285 7.846 ( -0.824 -1.207 0.000) 1.461 7.852 ( -3.240 -2.299 0.000) 3.973 7.896 ( -1.110 -3.858 0.000) 4.014 7.978 ( 1.848 -0.200 0.000) 1.858 8.009 ( 1.402 -0.105 0.000) 1.406 8.043 ( 1.928 -3.703 0.000) 4.174 8.063 ( -0.120 -2.428 0.000) 2.430 8.087 ( -0.731 -0.108 0.000) 0.739 8.106 ( 3.047 -3.130 0.000) 4.368 8.150 ( 2.283 -1.721 0.000) 2.859 8.159 ( 1.983 2.910 0.000) 3.521 8.179 ( 1.347 -1.946 0.000) 2.366 8.224 ( -0.097 1.071 0.000) 1.075 8.240 ( -0.309 0.608 0.000) 0.682 8.277 ( 3.302 -1.108 0.000) 3.483 8.294 ( -0.080 1.741 0.000) 1.742 8.311 ( 0.365 2.991 0.000) 3.013 8.326 ( 1.122 0.637 0.000) 1.290 8.334 ( -0.354 -2.654 0.000) 2.678 8.365 ( 2.214 -3.519 0.000) 4.157 8.498 ( -0.172 -0.378 0.000) 0.416 8.554 ( 2.484 -0.101 0.000) 2.486 8.794 ( -5.418 1.775 0.000) 5.702 8.847 ( -4.021 1.529 0.000) 4.302 9.011 ( 4.923 -0.514 0.000) 4.950 9.055 ( 4.615 -0.426 0.000) 4.635 9.185 ( -1.750 -0.611 0.000) 1.854 9.194 ( -1.388 -1.659 0.000) 2.163 9.232 ( 0.571 -0.295 0.000) 0.643 9.250 ( 0.828 0.021 0.000) 0.828 10.683 ( -0.286 -0.087 0.000) 0.299 10.686 ( -0.427 -0.054 0.000) 0.431 10.706 ( -0.298 0.657 0.000) 0.721 10.723 ( 0.630 0.287 0.000) 0.692 10.762 ( -0.395 -0.197 0.000) 0.442 10.764 ( -0.396 -0.306 0.000) 0.500 10.807 ( 0.422 -0.495 0.000) 0.650 10.811 ( 0.365 -0.550 0.000) 0.660 ======================= Grid point 16 (9/22) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 13.878 16.891 0.000) 21.861 1.348 ( 24.277 1.840 0.000) 24.347 1.572 ( -2.658 -0.398 0.000) 2.688 1.730 ( -1.655 -4.733 0.000) 5.014 1.829 ( 6.752 -1.416 0.000) 6.899 1.874 ( -0.173 4.189 0.000) 4.193 1.884 ( 2.174 1.373 0.000) 2.571 2.042 ( -6.722 5.581 0.000) 8.737 2.104 ( -6.333 1.463 0.000) 6.499 2.161 ( -2.398 2.528 0.000) 3.485 2.175 ( 4.933 0.458 0.000) 4.954 2.278 ( -0.289 0.437 0.000) 0.524 2.285 ( -4.031 -9.883 0.000) 10.674 2.310 ( 5.277 -4.171 0.000) 6.726 2.322 ( -5.231 4.622 0.000) 6.980 2.357 ( -3.206 -6.080 0.000) 6.873 2.404 ( 1.299 1.518 0.000) 1.998 2.459 ( 5.341 7.872 0.000) 9.513 2.460 ( -1.463 -6.390 0.000) 6.555 2.496 ( 12.109 21.556 0.000) 24.724 2.523 ( 1.925 -3.993 0.000) 4.433 2.576 ( -0.513 -7.303 0.000) 7.321 2.592 ( -1.977 -0.733 0.000) 2.109 2.620 ( -0.477 4.195 0.000) 4.222 2.625 ( -7.382 2.148 0.000) 7.688 2.699 ( -7.254 2.629 0.000) 7.715 2.731 ( -6.866 4.817 0.000) 8.387 2.742 ( -7.599 2.029 0.000) 7.865 2.777 ( -3.971 0.600 0.000) 4.016 2.780 ( -0.501 -10.968 0.000) 10.980 2.930 ( -5.187 -5.570 0.000) 7.611 2.980 ( 1.683 -11.634 0.000) 11.755 3.112 ( -5.767 -10.328 0.000) 11.829 3.246 ( 11.162 -0.848 0.000) 11.194 3.252 ( 2.903 0.561 0.000) 2.957 3.279 ( 10.421 19.287 0.000) 21.922 3.415 ( 4.543 -2.318 0.000) 5.100 3.417 ( 9.311 11.301 0.000) 14.643 3.595 ( -0.027 4.714 0.000) 4.714 3.671 ( 2.725 2.779 0.000) 3.892 3.671 ( 18.019 -2.433 0.000) 18.183 3.692 ( 7.993 0.686 0.000) 8.023 3.756 ( 0.158 2.798 0.000) 2.803 3.801 ( -5.242 7.272 0.000) 8.965 3.806 ( 0.114 2.823 0.000) 2.825 3.830 ( 1.804 0.972 0.000) 2.049 3.861 ( 5.196 -6.437 0.000) 8.273 3.904 ( -1.966 6.714 0.000) 6.996 3.905 ( 0.573 -2.391 0.000) 2.459 4.059 ( -0.372 -2.261 0.000) 2.292 4.100 ( 1.038 -0.921 0.000) 1.388 4.131 ( -8.642 4.437 0.000) 9.714 4.171 ( -2.339 2.239 0.000) 3.238 4.179 ( -1.301 -5.928 0.000) 6.070 4.197 ( -3.457 3.515 0.000) 4.930 4.208 ( -1.534 3.090 0.000) 3.450 4.303 ( -3.755 -4.916 0.000) 6.186 4.312 ( -1.752 -2.865 0.000) 3.358 4.393 ( -0.678 -6.291 0.000) 6.327 4.413 ( -4.732 2.890 0.000) 5.545 4.417 ( -1.574 3.100 0.000) 3.477 4.440 ( 0.986 -2.717 0.000) 2.891 4.459 ( -1.989 -8.286 0.000) 8.522 4.483 ( -1.806 2.307 0.000) 2.930 4.535 ( -0.236 -2.910 0.000) 2.919 4.600 ( -1.839 -3.198 0.000) 3.689 4.714 ( -5.867 -4.473 0.000) 7.378 4.732 ( -3.615 -7.810 0.000) 8.606 4.986 ( 1.899 3.061 0.000) 3.602 5.005 ( 1.968 0.134 0.000) 1.972 5.331 ( 3.406 3.890 0.000) 5.171 5.340 ( 3.337 5.811 0.000) 6.701 5.415 ( -0.085 -2.414 0.000) 2.416 5.459 ( -0.691 -1.530 0.000) 1.679 5.520 ( -1.353 0.963 0.000) 1.660 5.527 ( 1.048 -0.531 0.000) 1.175 5.759 ( 1.448 -1.737 0.000) 2.261 5.771 ( -2.050 1.769 0.000) 2.708 5.831 ( 1.286 1.642 0.000) 2.086 5.862 ( 1.235 -1.468 0.000) 1.918 5.908 ( -0.623 -2.540 0.000) 2.615 5.926 ( -4.413 -1.058 0.000) 4.538 6.048 ( -0.599 1.887 0.000) 1.980 6.080 ( 2.805 -0.922 0.000) 2.952 6.127 ( -1.942 1.023 0.000) 2.195 6.202 ( 1.137 -3.426 0.000) 3.610 6.284 ( -2.270 0.341 0.000) 2.295 6.305 ( 0.039 0.598 0.000) 0.599 6.328 ( 2.854 -3.084 0.000) 4.201 6.359 ( -1.093 1.220 0.000) 1.638 6.375 ( -1.072 0.543 0.000) 1.201 6.396 ( -1.402 -2.718 0.000) 3.059 6.397 ( 5.112 -1.556 0.000) 5.344 6.444 ( -2.217 -0.727 0.000) 2.333 6.451 ( -4.233 -0.418 0.000) 4.253 6.489 ( -1.806 2.972 0.000) 3.478 6.507 ( -1.925 -5.145 0.000) 5.493 6.520 ( -0.049 -1.999 0.000) 1.999 6.571 ( 0.278 -1.598 0.000) 1.622 6.595 ( -2.288 -1.848 0.000) 2.941 6.648 ( -4.606 0.484 0.000) 4.631 6.652 ( 2.245 0.897 0.000) 2.418 6.672 ( -2.338 1.759 0.000) 2.926 6.685 ( 0.535 -3.841 0.000) 3.878 6.693 ( 0.262 2.214 0.000) 2.230 6.736 ( 0.061 0.420 0.000) 0.425 6.786 ( -2.590 0.934 0.000) 2.753 6.816 ( -4.296 1.562 0.000) 4.571 6.818 ( -1.516 -4.872 0.000) 5.102 6.844 ( 2.593 -2.538 0.000) 3.629 6.857 ( 0.064 3.427 0.000) 3.428 6.921 ( 2.018 -3.096 0.000) 3.695 6.935 ( 1.367 -1.189 0.000) 1.812 6.961 ( -2.540 -1.037 0.000) 2.743 7.048 ( 0.523 2.199 0.000) 2.261 7.072 ( 1.557 0.022 0.000) 1.557 7.080 ( 1.520 -0.838 0.000) 1.736 7.108 ( 0.864 2.092 0.000) 2.264 7.144 ( 3.709 2.319 0.000) 4.374 7.189 ( -0.116 -1.695 0.000) 1.699 7.218 ( -1.217 0.691 0.000) 1.400 7.258 ( 1.424 4.056 0.000) 4.298 7.263 ( -0.325 1.500 0.000) 1.535 7.283 ( 0.679 2.087 0.000) 2.195 7.306 ( 5.689 4.778 0.000) 7.430 7.391 ( 3.275 3.700 0.000) 4.941 7.510 ( -2.053 -1.051 0.000) 2.306 7.519 ( 3.326 3.032 0.000) 4.501 7.561 ( -3.522 -1.245 0.000) 3.736 7.643 ( -0.957 -1.944 0.000) 2.167 7.671 ( 2.735 -3.309 0.000) 4.293 7.677 ( -0.839 -1.424 0.000) 1.653 7.695 ( 2.374 2.477 0.000) 3.431 7.699 ( 2.934 -0.123 0.000) 2.937 7.734 ( 6.287 -1.077 0.000) 6.379 7.777 ( -2.772 -0.297 0.000) 2.788 7.809 ( -2.219 -0.297 0.000) 2.238 7.844 ( 3.341 0.222 0.000) 3.349 7.847 ( -0.032 3.984 0.000) 3.984 7.931 ( -4.333 -0.603 0.000) 4.374 7.982 ( -1.380 -0.897 0.000) 1.646 7.995 ( -1.541 -0.100 0.000) 1.544 8.018 ( -2.126 0.985 0.000) 2.343 8.058 ( -1.949 -3.205 0.000) 3.751 8.083 ( 0.595 1.102 0.000) 1.252 8.130 ( -0.138 -0.472 0.000) 0.492 8.146 ( -1.099 -4.378 0.000) 4.514 8.160 ( -2.410 -2.501 0.000) 3.474 8.203 ( -3.125 0.027 0.000) 3.125 8.222 ( -2.495 -2.381 0.000) 3.449 8.273 ( -1.193 1.912 0.000) 2.254 8.290 ( 0.421 -2.708 0.000) 2.740 8.315 ( 0.284 1.712 0.000) 1.736 8.341 ( 1.426 0.986 0.000) 1.734 8.354 ( 1.785 1.686 0.000) 2.455 8.362 ( 1.591 0.698 0.000) 1.737 8.499 ( 0.554 -0.158 0.000) 0.576 8.533 ( -1.784 -0.998 0.000) 2.044 8.843 ( 3.308 3.519 0.000) 4.830 8.893 ( 3.066 2.544 0.000) 3.984 8.987 ( -2.047 -2.278 0.000) 3.062 9.027 ( -2.458 -1.652 0.000) 2.961 9.166 ( -0.768 -0.345 0.000) 0.842 9.174 ( -0.342 -0.063 0.000) 0.348 9.228 ( -0.076 -0.580 0.000) 0.585 9.244 ( -0.703 -0.624 0.000) 0.940 10.686 ( 0.284 0.022 0.000) 0.285 10.688 ( 0.129 0.143 0.000) 0.193 10.717 ( 0.553 0.861 0.000) 1.024 10.728 ( 0.197 0.369 0.000) 0.419 10.759 ( -0.097 0.009 0.000) 0.097 10.761 ( 0.193 -0.190 0.000) 0.271 10.794 ( -0.816 -0.804 0.000) 1.146 10.796 ( -0.936 -0.844 0.000) 1.260 ======================= Grid point 17 (10/22) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -2.819 12.336 0.000) 12.654 1.551 ( 9.681 11.042 0.000) 14.685 1.555 ( -9.435 4.567 0.000) 10.483 1.627 ( -10.550 4.334 0.000) 11.406 1.861 ( -3.462 2.714 0.000) 4.399 1.875 ( 16.011 -1.087 0.000) 16.048 1.978 ( -6.344 5.093 0.000) 8.135 2.062 ( 6.135 -0.283 0.000) 6.142 2.084 ( 2.089 0.520 0.000) 2.153 2.171 ( 1.813 2.267 0.000) 2.903 2.172 ( -6.676 -11.870 0.000) 13.619 2.233 ( 3.155 -1.392 0.000) 3.448 2.233 ( -2.214 -1.974 0.000) 2.966 2.259 ( 2.462 2.798 0.000) 3.727 2.337 ( -6.485 0.617 0.000) 6.514 2.360 ( -2.796 -1.107 0.000) 3.007 2.384 ( -0.463 -2.002 0.000) 2.055 2.414 ( 1.010 -5.449 0.000) 5.542 2.441 ( -0.148 0.362 0.000) 0.391 2.464 ( 6.871 -2.206 0.000) 7.216 2.555 ( -3.583 1.662 0.000) 3.949 2.567 ( 0.881 0.474 0.000) 1.000 2.576 ( -0.190 -3.206 0.000) 3.211 2.617 ( -0.745 -1.919 0.000) 2.058 2.651 ( 0.635 -0.362 0.000) 0.730 2.687 ( 5.910 0.765 0.000) 5.959 2.737 ( 3.822 -6.187 0.000) 7.272 2.754 ( 1.975 -5.107 0.000) 5.476 2.794 ( -3.952 -9.301 0.000) 10.106 2.807 ( 8.046 -7.050 0.000) 10.698 2.947 ( -7.231 -12.053 0.000) 14.056 2.963 ( -2.341 -10.359 0.000) 10.620 2.998 ( 16.832 18.481 0.000) 24.998 3.175 ( -28.626 15.261 0.000) 32.440 3.325 ( -2.712 6.825 0.000) 7.344 3.346 ( 4.549 5.877 0.000) 7.432 3.464 ( 5.277 19.219 0.000) 19.931 3.555 ( 2.139 10.269 0.000) 10.490 3.628 ( 13.710 0.036 0.000) 13.710 3.705 ( -4.889 1.699 0.000) 5.176 3.728 ( 2.893 -0.784 0.000) 2.997 3.740 ( -12.175 3.721 0.000) 12.731 3.798 ( -1.403 3.386 0.000) 3.665 3.805 ( 0.046 1.805 0.000) 1.806 3.831 ( -2.744 4.968 0.000) 5.675 3.845 ( -8.799 -1.159 0.000) 8.875 3.891 ( -0.623 3.981 0.000) 4.030 3.902 ( 7.164 3.854 0.000) 8.135 3.919 ( -4.822 6.136 0.000) 7.804 4.045 ( 6.940 1.027 0.000) 7.016 4.068 ( 6.167 -4.740 0.000) 7.779 4.081 ( -4.350 1.394 0.000) 4.568 4.127 ( -0.060 -2.977 0.000) 2.978 4.151 ( 4.979 -2.760 0.000) 5.693 4.196 ( -0.233 -0.690 0.000) 0.728 4.229 ( 0.608 -0.659 0.000) 0.896 4.275 ( 7.003 -3.731 0.000) 7.935 4.292 ( -3.075 -6.868 0.000) 7.525 4.334 ( -1.962 2.957 0.000) 3.548 4.353 ( -1.276 -3.495 0.000) 3.720 4.394 ( -3.678 -8.368 0.000) 9.141 4.450 ( 2.613 -0.935 0.000) 2.775 4.468 ( -0.899 -2.054 0.000) 2.242 4.489 ( 2.371 -7.205 0.000) 7.585 4.535 ( -3.619 -1.246 0.000) 3.828 4.598 ( 4.052 -6.009 0.000) 7.247 4.623 ( -2.455 -0.650 0.000) 2.539 4.687 ( -1.349 -6.404 0.000) 6.544 5.002 ( 0.225 1.810 0.000) 1.823 5.020 ( -0.463 0.357 0.000) 0.585 5.362 ( 1.148 4.087 0.000) 4.245 5.367 ( -0.275 5.647 0.000) 5.654 5.432 ( 1.474 -1.235 0.000) 1.923 5.442 ( -2.707 0.693 0.000) 2.794 5.511 ( 0.758 0.144 0.000) 0.772 5.536 ( -0.267 -1.180 0.000) 1.209 5.746 ( -0.439 1.220 0.000) 1.297 5.795 ( 1.409 -2.517 0.000) 2.884 5.834 ( -1.015 0.351 0.000) 1.074 5.862 ( -1.239 0.208 0.000) 1.256 5.882 ( 0.488 0.522 0.000) 0.715 5.909 ( 0.715 -3.876 0.000) 3.941 6.056 ( 1.156 3.292 0.000) 3.489 6.113 ( -2.012 1.133 0.000) 2.309 6.130 ( 2.618 2.350 0.000) 3.518 6.143 ( -2.343 -1.225 0.000) 2.644 6.301 ( -0.620 0.153 0.000) 0.638 6.318 ( 0.242 -1.649 0.000) 1.666 6.326 ( -2.245 -1.827 0.000) 2.895 6.331 ( 1.852 -0.002 0.000) 1.852 6.368 ( 0.673 -2.330 0.000) 2.425 6.370 ( -0.372 -0.506 0.000) 0.628 6.390 ( -0.807 2.134 0.000) 2.281 6.433 ( 1.572 -0.519 0.000) 1.656 6.458 ( -2.442 -2.955 0.000) 3.833 6.476 ( -0.484 -4.421 0.000) 4.447 6.494 ( 0.952 0.756 0.000) 1.216 6.521 ( 0.941 -1.083 0.000) 1.434 6.566 ( -0.668 -0.243 0.000) 0.711 6.574 ( -1.618 -1.510 0.000) 2.213 6.591 ( 3.294 0.568 0.000) 3.343 6.669 ( -1.096 -3.688 0.000) 3.848 6.676 ( 0.769 0.974 0.000) 1.241 6.697 ( -0.178 -1.775 0.000) 1.784 6.720 ( 2.226 -0.583 0.000) 2.301 6.742 ( -0.559 -0.265 0.000) 0.618 6.761 ( -0.288 1.394 0.000) 1.424 6.771 ( -0.768 -2.932 0.000) 3.031 6.791 ( 1.873 0.443 0.000) 1.925 6.861 ( -1.455 -4.960 0.000) 5.169 6.877 ( 1.524 3.364 0.000) 3.693 6.915 ( -2.396 -0.070 0.000) 2.397 6.930 ( -0.538 -1.045 0.000) 1.175 6.958 ( 0.328 -2.310 0.000) 2.334 7.061 ( 0.943 1.314 0.000) 1.617 7.065 ( -1.271 1.804 0.000) 2.207 7.090 ( -0.733 -0.740 0.000) 1.041 7.109 ( 1.434 -1.330 0.000) 1.956 7.172 ( -0.236 4.222 0.000) 4.229 7.179 ( -1.547 3.809 0.000) 4.111 7.235 ( -0.681 2.353 0.000) 2.450 7.240 ( 2.352 2.157 0.000) 3.191 7.299 ( -0.117 3.049 0.000) 3.051 7.302 ( 0.853 2.180 0.000) 2.341 7.429 ( -5.992 -0.994 0.000) 6.073 7.443 ( 8.147 1.289 0.000) 8.248 7.460 ( 3.600 0.066 0.000) 3.601 7.465 ( -4.636 0.487 0.000) 4.662 7.586 ( 3.792 -0.786 0.000) 3.873 7.591 ( -4.100 -1.095 0.000) 4.244 7.656 ( -0.841 -0.174 0.000) 0.859 7.662 ( -1.113 -1.117 0.000) 1.577 7.705 ( -1.032 0.510 0.000) 1.151 7.733 ( 0.195 -0.035 0.000) 0.198 7.736 ( -0.521 3.040 0.000) 3.084 7.773 ( -0.351 -2.770 0.000) 2.792 7.845 ( -3.673 -0.038 0.000) 3.673 7.850 ( 0.334 2.753 0.000) 2.773 7.893 ( 0.270 -0.174 0.000) 0.322 7.902 ( 4.357 -1.664 0.000) 4.664 7.967 ( -0.309 -1.059 0.000) 1.103 7.987 ( 0.419 -1.179 0.000) 1.251 8.004 ( 1.606 0.993 0.000) 1.888 8.042 ( 0.275 -1.023 0.000) 1.060 8.098 ( -1.523 -0.435 0.000) 1.584 8.120 ( 1.142 -1.246 0.000) 1.691 8.123 ( -2.188 0.240 0.000) 2.201 8.137 ( 0.010 -3.088 0.000) 3.088 8.171 ( 1.796 -2.302 0.000) 2.919 8.195 ( 0.173 -2.619 0.000) 2.625 8.256 ( 0.081 -0.166 0.000) 0.185 8.289 ( -0.287 -2.846 0.000) 2.861 8.337 ( 1.055 2.689 0.000) 2.889 8.351 ( -0.997 1.554 0.000) 1.846 8.373 ( -0.183 2.216 0.000) 2.223 8.374 ( 0.066 2.468 0.000) 2.469 8.505 ( -0.938 -0.001 0.000) 0.938 8.514 ( 0.945 -0.581 0.000) 1.109 8.908 ( 2.801 0.830 0.000) 2.921 8.912 ( -2.942 0.651 0.000) 3.013 8.971 ( -2.583 1.423 0.000) 2.949 8.977 ( 2.777 0.813 0.000) 2.894 9.168 ( 0.567 -1.853 0.000) 1.938 9.169 ( -0.307 -1.949 0.000) 1.973 9.229 ( -0.682 -0.092 0.000) 0.688 9.232 ( 0.522 -0.365 0.000) 0.637 10.688 ( -0.095 0.059 0.000) 0.112 10.690 ( 0.013 -0.097 0.000) 0.098 10.726 ( 0.400 1.177 0.000) 1.243 10.728 ( -0.220 1.303 0.000) 1.321 10.760 ( 0.025 -0.362 0.000) 0.363 10.765 ( -0.202 -0.286 0.000) 0.350 10.784 ( 0.156 -1.431 0.000) 1.440 10.784 ( -0.060 -1.251 0.000) 1.253 ======================= Grid point 27 (11/22) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.752 ( 0.000 0.000 0.000) 0.000 1.817 ( -0.000 0.000 0.000) 0.000 1.817 ( -0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 -0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.297 ( -0.000 -0.000 0.000) 0.000 2.297 ( -0.000 -0.000 0.000) 0.000 2.350 ( 0.000 -0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.479 ( -0.000 -0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.481 ( -0.000 -0.000 0.000) 0.000 3.481 ( 0.000 -0.000 0.000) 0.000 3.687 ( 0.000 -0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.690 ( -0.000 0.000 0.000) 0.000 3.690 ( -0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 4.020 ( -0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.022 ( -0.000 -0.000 0.000) 0.000 4.022 ( -0.000 -0.000 0.000) 0.000 4.077 ( -0.000 -0.000 0.000) 0.000 4.077 ( -0.000 -0.000 0.000) 0.000 4.086 ( 0.000 -0.000 0.000) 0.000 4.086 ( 0.000 -0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 -0.000 0.000) 0.000 4.538 ( 0.000 -0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.131 ( 0.000 -0.000 0.000) 0.000 6.131 ( -0.000 -0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 6.793 ( 0.000 0.000 0.000) 0.000 6.917 ( 0.000 0.000 0.000) 0.000 6.917 ( 0.000 0.000 0.000) 0.000 6.932 ( -0.000 0.000 0.000) 0.000 6.932 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.093 ( 0.000 0.000 0.000) 0.000 7.093 ( 0.000 0.000 0.000) 0.000 7.212 ( 0.000 0.000 0.000) 0.000 7.212 ( 0.000 0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.323 ( 0.000 0.000 0.000) 0.000 7.323 ( 0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 0.000) 0.000 7.457 ( -0.000 0.000 0.000) 0.000 7.457 ( -0.000 0.000 0.000) 0.000 7.558 ( 0.000 0.000 0.000) 0.000 7.558 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.751 ( 0.000 0.000 0.000) 0.000 7.887 ( 0.000 0.000 0.000) 0.000 7.887 ( 0.000 0.000 0.000) 0.000 7.888 ( -0.000 -0.000 0.000) 0.000 7.888 ( 0.000 -0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 7.960 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 0.000) 0.000 8.086 ( 0.000 0.000 0.000) 0.000 8.132 ( 0.000 0.000 0.000) 0.000 8.132 ( 0.000 0.000 0.000) 0.000 8.144 ( 0.000 -0.000 0.000) 0.000 8.144 ( 0.000 0.000 0.000) 0.000 8.253 ( 0.000 0.000 0.000) 0.000 8.253 ( 0.000 0.000 0.000) 0.000 8.367 ( 0.000 0.000 0.000) 0.000 8.367 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.507 ( 0.000 0.000 0.000) 0.000 8.507 ( 0.000 0.000 0.000) 0.000 8.919 ( 0.000 0.000 0.000) 0.000 8.919 ( 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 9.147 ( 0.000 0.000 0.000) 0.000 9.147 ( 0.000 0.000 0.000) 0.000 9.227 ( 0.000 0.000 0.000) 0.000 9.227 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.689 ( 0.000 0.000 0.000) 0.000 10.751 ( -0.000 0.000 0.000) 0.000 10.751 ( -0.000 0.000 0.000) 0.000 10.756 ( 0.000 -0.000 0.000) 0.000 10.756 ( 0.000 -0.000 0.000) 0.000 10.762 ( 0.000 0.000 0.000) 0.000 10.762 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (12/22) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 0.000 26.456) 26.456 0.562 ( -0.000 0.000 26.456) 26.456 1.089 ( 0.000 0.000 -23.805) 23.805 1.089 ( -0.000 0.000 -23.805) 23.805 1.101 ( 0.000 0.000 51.692) 51.692 1.876 ( 0.000 -0.000 12.370) 12.370 1.876 ( 0.000 0.000 12.370) 12.370 2.075 ( 0.000 0.000 -6.919) 6.919 2.075 ( 0.000 -0.000 -6.919) 6.919 2.121 ( 0.000 -0.000 -45.234) 45.234 2.281 ( 0.000 -0.000 1.664) 1.664 2.281 ( 0.000 0.000 1.664) 1.664 2.372 ( 0.000 -0.000 4.932) 4.932 2.402 ( 0.000 0.000 1.342) 1.342 2.402 ( 0.000 0.000 1.342) 1.342 2.441 ( 0.000 0.000 -0.112) 0.112 2.493 ( 0.000 -0.000 -3.136) 3.136 2.527 ( -0.000 0.000 -6.906) 6.906 2.563 ( 0.000 0.000 -0.845) 0.845 2.563 ( -0.000 0.000 -0.845) 0.845 2.646 ( 0.000 0.000 -0.071) 0.071 2.646 ( 0.000 0.000 -0.071) 0.071 2.701 ( 0.000 0.000 3.325) 3.325 2.717 ( -0.000 0.000 1.604) 1.604 2.781 ( 0.000 0.000 -1.715) 1.715 2.783 ( 0.000 0.000 -2.861) 2.861 2.857 ( 0.000 0.000 3.439) 3.439 2.917 ( 0.000 0.000 -1.398) 1.398 2.917 ( 0.000 0.000 -0.411) 0.411 2.917 ( -0.000 0.000 -0.411) 0.411 2.939 ( 0.000 0.000 1.361) 1.361 2.946 ( 0.000 0.000 0.449) 0.449 2.956 ( 0.000 0.000 0.191) 0.191 2.956 ( 0.000 -0.000 0.191) 0.191 3.056 ( 0.000 0.000 1.735) 1.735 3.087 ( 0.000 0.000 -1.059) 1.059 3.159 ( -0.000 0.000 4.831) 4.831 3.162 ( 0.000 0.000 0.366) 0.366 3.162 ( 0.000 0.000 0.366) 0.366 3.251 ( 0.000 0.000 -1.804) 1.804 3.251 ( 0.000 0.000 -1.804) 1.804 3.279 ( 0.000 0.000 -5.616) 5.616 3.716 ( 0.000 0.000 19.367) 19.367 3.950 ( -0.000 -0.000 -5.423) 5.423 4.005 ( 0.000 0.000 0.363) 0.363 4.005 ( -0.000 -0.000 0.363) 0.363 4.119 ( 0.000 -0.000 -0.113) 0.113 4.125 ( 0.000 0.000 1.262) 1.262 4.125 ( -0.000 0.000 1.262) 1.262 4.126 ( 0.000 -0.000 2.430) 2.430 4.154 ( 0.000 -0.000 6.457) 6.457 4.206 ( 0.000 -0.000 -2.079) 2.079 4.206 ( 0.000 0.000 -2.079) 2.079 4.309 ( 0.000 -0.000 0.688) 0.688 4.328 ( 0.000 0.000 0.804) 0.804 4.345 ( 0.000 -0.000 4.583) 4.583 4.345 ( 0.000 0.000 4.583) 4.583 4.358 ( 0.000 -0.000 -3.976) 3.976 4.401 ( 0.000 -0.000 0.612) 0.612 4.413 ( 0.000 -0.000 -0.257) 0.257 4.413 ( -0.000 0.000 -0.257) 0.257 4.421 ( 0.000 0.000 2.848) 2.848 4.464 ( 0.000 0.000 -3.019) 3.019 4.464 ( 0.000 0.000 -3.019) 3.019 4.495 ( 0.000 0.000 -2.449) 2.449 4.513 ( 0.000 0.000 -8.862) 8.862 4.762 ( -0.000 0.000 0.457) 0.457 4.769 ( -0.000 0.000 -0.145) 0.145 5.095 ( 0.000 0.000 -0.852) 0.852 5.095 ( -0.000 0.000 -0.852) 0.852 5.169 ( -0.000 0.000 1.166) 1.166 5.169 ( -0.000 0.000 1.166) 1.166 5.469 ( 0.000 0.000 1.530) 1.530 5.503 ( 0.000 0.000 -1.484) 1.484 5.573 ( 0.000 -0.000 0.630) 0.630 5.585 ( 0.000 0.000 -0.463) 0.463 5.742 ( -0.000 -0.000 -1.242) 1.242 5.742 ( 0.000 0.000 -1.242) 1.242 5.822 ( 0.000 0.000 1.400) 1.400 5.822 ( -0.000 0.000 1.400) 1.400 6.008 ( 0.000 -0.000 -1.606) 1.606 6.008 ( 0.000 0.000 -1.606) 1.606 6.169 ( 0.000 0.000 -0.499) 0.499 6.169 ( -0.000 0.000 -0.499) 0.499 6.214 ( 0.000 0.000 0.875) 0.875 6.229 ( 0.000 0.000 -0.594) 0.594 6.233 ( -0.000 0.000 0.643) 0.643 6.233 ( 0.000 0.000 0.643) 0.643 6.295 ( 0.000 0.000 0.721) 0.721 6.295 ( 0.000 -0.000 0.721) 0.721 6.370 ( 0.000 0.000 1.790) 1.790 6.422 ( 0.000 0.000 -3.216) 3.216 6.431 ( 0.000 -0.000 0.855) 0.855 6.431 ( 0.000 -0.000 0.855) 0.855 6.464 ( 0.000 0.000 0.735) 0.735 6.496 ( -0.000 0.000 -2.125) 2.125 6.604 ( 0.000 0.000 4.869) 4.869 6.633 ( 0.000 0.000 -2.311) 2.311 6.633 ( 0.000 0.000 -2.311) 2.311 6.683 ( 0.000 0.000 -0.346) 0.346 6.705 ( 0.000 0.000 0.708) 0.708 6.730 ( 0.000 0.000 -1.982) 1.982 6.793 ( 0.000 0.000 2.632) 2.632 6.802 ( 0.000 0.000 1.911) 1.911 6.802 ( -0.000 0.000 1.911) 1.911 6.810 ( 0.000 0.000 -0.993) 0.993 6.848 ( 0.000 0.000 -2.050) 2.050 6.848 ( 0.000 0.000 -2.050) 2.050 6.896 ( 0.000 0.000 2.197) 2.197 6.906 ( 0.000 -0.000 -1.656) 1.656 6.922 ( 0.000 0.000 0.775) 0.775 6.922 ( 0.000 0.000 0.775) 0.775 6.951 ( 0.000 0.000 -4.376) 4.376 6.952 ( 0.000 0.000 -0.649) 0.649 7.024 ( 0.000 0.000 2.753) 2.753 7.024 ( 0.000 0.000 2.753) 2.753 7.060 ( -0.000 0.000 1.095) 1.095 7.060 ( 0.000 0.000 1.095) 1.095 7.064 ( 0.000 0.000 0.987) 0.987 7.077 ( 0.000 0.000 -0.369) 0.369 7.119 ( 0.000 0.000 1.273) 1.273 7.142 ( -0.000 0.000 -1.094) 1.094 7.144 ( 0.000 -0.000 -1.184) 1.184 7.144 ( 0.000 -0.000 -1.184) 1.184 7.253 ( 0.000 0.000 -0.182) 0.182 7.253 ( 0.000 0.000 -0.182) 0.182 7.347 ( 0.000 -0.000 -1.281) 1.281 7.347 ( 0.000 0.000 -1.281) 1.281 7.360 ( 0.000 0.000 2.524) 2.524 7.417 ( 0.000 0.000 -2.348) 2.348 7.466 ( 0.000 -0.000 -0.234) 0.234 7.474 ( 0.000 0.000 -1.201) 1.201 7.577 ( 0.000 0.000 1.953) 1.953 7.592 ( -0.000 -0.000 0.772) 0.772 7.764 ( 0.000 0.000 -1.178) 1.178 7.764 ( 0.000 0.000 -1.178) 1.178 7.857 ( 0.000 0.000 0.797) 0.797 7.857 ( 0.000 0.000 0.797) 0.797 7.936 ( 0.000 -0.000 0.487) 0.487 7.960 ( 0.000 -0.000 -1.901) 1.901 8.086 ( 0.000 -0.000 -0.436) 0.436 8.086 ( -0.000 -0.000 -0.436) 0.436 8.142 ( 0.000 -0.000 0.715) 0.715 8.144 ( -0.000 0.000 1.520) 1.520 8.164 ( 0.000 0.000 0.344) 0.344 8.164 ( 0.000 0.000 0.344) 0.344 8.243 ( 0.000 0.000 -0.690) 0.690 8.244 ( -0.000 0.000 -0.041) 0.041 8.297 ( 0.000 0.000 0.371) 0.371 8.297 ( 0.000 0.000 0.371) 0.371 8.317 ( 0.000 0.000 -0.101) 0.101 8.321 ( -0.000 0.000 -0.226) 0.226 8.340 ( 0.000 0.000 -0.044) 0.044 8.340 ( -0.000 0.000 -0.044) 0.044 8.350 ( 0.000 -0.000 2.270) 2.270 8.412 ( 0.000 -0.000 -2.743) 2.743 8.630 ( 0.000 0.000 0.751) 0.751 8.656 ( 0.000 0.000 -1.297) 1.297 8.687 ( 0.000 -0.000 2.635) 2.635 8.734 ( 0.000 -0.000 -1.630) 1.630 9.137 ( 0.000 0.000 -0.203) 0.203 9.137 ( 0.000 0.000 -0.203) 0.203 9.150 ( 0.000 -0.000 0.161) 0.161 9.150 ( 0.000 0.000 0.161) 0.161 9.233 ( 0.000 0.000 0.772) 0.772 9.250 ( 0.000 0.000 -0.753) 0.753 10.676 ( 0.000 0.000 -0.104) 0.104 10.676 ( 0.000 0.000 -0.104) 0.104 10.684 ( -0.000 0.000 0.108) 0.108 10.684 ( -0.000 0.000 0.108) 0.108 10.761 ( 0.000 0.000 0.285) 0.285 10.768 ( 0.000 0.000 -0.307) 0.307 10.817 ( -0.000 0.000 0.133) 0.133 10.820 ( -0.000 0.000 -0.113) 0.113 ======================= Grid point 50 (13/22) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 17.328 7.565 19.502) 27.163 0.773 ( 16.546 -2.022 21.713) 27.373 1.192 ( 10.245 7.579 -21.108) 24.657 1.242 ( 13.912 -5.820 -21.916) 26.604 1.395 ( 28.525 -2.882 37.040) 46.840 1.901 ( 1.962 5.404 10.363) 11.852 1.977 ( 7.791 -3.957 10.053) 13.320 2.072 ( -1.779 3.522 -5.862) 7.066 2.139 ( 1.681 -1.363 -6.584) 6.931 2.165 ( -4.662 3.851 -5.771) 8.359 2.230 ( -0.157 -0.550 -7.152) 7.175 2.263 ( 4.213 3.230 -14.722) 15.649 2.285 ( -1.253 -6.905 -3.853) 8.006 2.356 ( 0.726 -6.425 -0.039) 6.466 2.400 ( -12.929 -4.341 1.603) 13.733 2.427 ( -7.375 2.472 -1.577) 7.936 2.449 ( -1.454 1.379 1.172) 2.321 2.501 ( -8.585 -9.196 -1.980) 12.735 2.528 ( -2.106 4.876 -3.249) 6.226 2.543 ( -6.340 5.858 -1.968) 8.854 2.556 ( -4.170 -1.084 -2.815) 5.147 2.599 ( 2.385 0.016 0.722) 2.492 2.611 ( -2.412 0.825 -0.597) 2.618 2.648 ( -2.412 0.503 -0.328) 2.485 2.656 ( -5.188 5.134 0.247) 7.303 2.709 ( -7.127 -4.640 0.827) 8.545 2.714 ( -9.319 1.668 0.542) 9.483 2.837 ( -1.041 0.873 2.496) 2.842 2.863 ( -0.118 2.360 1.180) 2.641 2.899 ( -4.757 -12.119 -1.462) 13.102 2.909 ( -2.323 -7.059 0.214) 7.435 2.949 ( 0.825 -3.531 0.181) 3.631 3.044 ( 1.720 -2.261 5.108) 5.845 3.119 ( 9.835 6.641 0.484) 11.877 3.148 ( 8.991 9.327 0.621) 12.970 3.174 ( 12.343 -1.046 0.476) 12.396 3.239 ( 10.492 -6.040 -2.862) 12.440 3.250 ( 5.971 11.965 -1.153) 13.422 3.276 ( 3.454 8.439 -0.708) 9.146 3.333 ( 4.219 2.280 -5.937) 7.632 3.458 ( 14.914 -5.079 2.313) 15.924 3.489 ( 17.993 -5.407 -0.692) 18.800 3.668 ( -3.839 0.951 14.445) 14.976 3.863 ( -7.318 0.962 -4.995) 8.913 3.882 ( -11.666 3.261 4.113) 12.793 3.936 ( -8.056 -1.322 -1.351) 8.274 4.015 ( -6.256 -0.735 4.408) 7.688 4.034 ( -7.554 -3.325 0.345) 8.260 4.093 ( -4.450 -1.967 0.023) 4.866 4.135 ( -5.333 2.128 1.989) 6.077 4.136 ( -5.058 3.634 -0.325) 6.237 4.169 ( -4.865 -2.191 -0.725) 5.385 4.188 ( -5.363 -1.010 -0.207) 5.461 4.221 ( -1.016 0.329 -1.591) 1.916 4.279 ( -2.055 2.361 -1.184) 3.346 4.297 ( 0.346 -3.268 1.249) 3.516 4.342 ( 1.841 -1.122 3.749) 4.324 4.363 ( -0.886 -3.019 1.852) 3.651 4.407 ( -0.037 0.827 -0.923) 1.240 4.439 ( 2.616 0.392 2.618) 3.722 4.459 ( 1.282 -1.611 0.183) 2.067 4.485 ( 2.845 -3.347 -0.796) 4.464 4.497 ( 3.115 0.460 -0.920) 3.281 4.538 ( 3.059 0.929 -5.570) 6.422 4.552 ( 5.800 3.852 -1.867) 7.209 4.562 ( 5.819 2.070 -2.944) 6.842 4.791 ( 3.099 -0.071 1.233) 3.336 4.811 ( 4.685 0.016 -0.700) 4.738 5.047 ( -4.379 1.767 -0.756) 4.782 5.096 ( -0.036 -2.093 -0.629) 2.186 5.113 ( -5.720 2.371 0.861) 6.252 5.154 ( -1.577 -2.239 0.773) 2.846 5.472 ( -0.280 1.031 1.874) 2.157 5.508 ( 0.278 0.267 -1.247) 1.305 5.513 ( -1.267 -0.260 2.637) 2.937 5.550 ( -1.465 -0.860 -0.472) 1.763 5.738 ( -0.149 0.440 -1.077) 1.173 5.755 ( 1.191 -0.387 -1.236) 1.760 5.822 ( -0.054 0.568 1.566) 1.666 5.856 ( 1.633 -0.694 2.144) 2.783 5.999 ( -0.557 0.106 -0.768) 0.955 6.030 ( 1.193 0.323 -3.344) 3.565 6.116 ( -1.672 -1.573 0.649) 2.385 6.126 ( -3.139 1.447 -1.083) 3.623 6.212 ( -1.422 2.782 0.488) 3.163 6.248 ( -0.153 -0.773 0.375) 0.873 6.256 ( -0.012 1.992 -0.443) 2.041 6.271 ( -0.427 1.850 -1.292) 2.296 6.280 ( -2.135 0.270 0.046) 2.153 6.301 ( -1.747 -4.035 -0.883) 4.484 6.342 ( -0.296 2.247 -0.415) 2.304 6.356 ( 1.383 -2.106 -0.183) 2.526 6.413 ( -1.924 0.483 -0.270) 2.002 6.470 ( 2.522 0.399 -1.601) 3.014 6.494 ( 1.492 -0.888 1.769) 2.478 6.538 ( 2.320 -0.534 -2.042) 3.137 6.582 ( -1.289 0.769 0.642) 1.632 6.605 ( -2.702 -0.426 -0.314) 2.753 6.629 ( -1.210 -2.054 1.280) 2.706 6.676 ( -1.197 -1.507 0.579) 2.010 6.687 ( 0.209 1.628 -0.233) 1.658 6.729 ( -2.108 -0.962 -1.309) 2.662 6.744 ( -3.575 1.270 0.608) 3.842 6.760 ( -1.828 0.666 0.288) 1.967 6.773 ( -6.182 3.450 -0.411) 7.092 6.786 ( -2.668 -0.329 -1.440) 3.049 6.833 ( 0.036 -0.772 1.196) 1.424 6.845 ( -5.038 -0.556 -0.620) 5.107 6.877 ( -3.573 3.349 0.482) 4.920 6.901 ( -2.577 0.875 1.944) 3.344 6.918 ( 0.899 -1.258 1.474) 2.136 6.944 ( 0.138 0.332 -1.261) 1.311 6.949 ( -1.174 2.211 -1.291) 2.817 6.982 ( 4.908 -4.289 -0.246) 6.523 6.984 ( 2.544 -0.439 -3.195) 4.108 7.002 ( 3.497 1.200 0.789) 3.780 7.042 ( 1.272 -1.096 1.121) 2.019 7.060 ( -0.952 -2.230 0.182) 2.431 7.070 ( 0.553 -7.076 1.551) 7.265 7.098 ( 3.847 2.883 0.306) 4.818 7.127 ( 0.466 -2.670 2.321) 3.568 7.129 ( 3.019 -2.027 1.737) 4.030 7.173 ( 1.927 4.244 -1.769) 4.986 7.209 ( 0.337 1.931 -2.260) 2.992 7.303 ( 2.177 1.063 2.054) 3.177 7.335 ( 3.559 2.920 0.034) 4.603 7.347 ( 1.708 -0.581 0.643) 1.915 7.379 ( 5.064 -0.348 -0.826) 5.143 7.449 ( 5.313 -0.518 1.548) 5.558 7.501 ( 3.795 -0.439 -0.902) 3.926 7.507 ( 2.627 1.232 -1.560) 3.294 7.535 ( 7.666 0.741 -0.255) 7.706 7.611 ( 2.428 1.227 0.145) 2.725 7.667 ( 7.274 -1.286 1.468) 7.531 7.757 ( -0.243 0.305 -0.295) 0.489 7.767 ( -0.018 -0.661 -1.440) 1.584 7.831 ( -1.615 -0.043 1.026) 1.914 7.844 ( -0.921 0.345 0.230) 1.010 7.956 ( 1.372 -0.436 -0.192) 1.453 7.963 ( 0.411 -0.075 -0.967) 1.054 8.052 ( -2.920 0.912 0.454) 3.093 8.060 ( -2.378 -1.387 -0.362) 2.777 8.114 ( -3.735 -1.093 0.868) 3.987 8.130 ( -0.891 -0.122 -1.035) 1.371 8.147 ( -0.353 1.016 0.352) 1.132 8.173 ( -0.286 0.207 -0.465) 0.584 8.210 ( -2.411 1.552 -0.342) 2.888 8.227 ( -2.724 -2.455 0.063) 3.668 8.279 ( -2.126 1.028 1.263) 2.678 8.281 ( -2.217 0.010 1.543) 2.701 8.286 ( -2.754 -0.069 0.058) 2.755 8.300 ( -0.709 -0.171 -0.042) 0.731 8.329 ( 0.069 -0.127 -1.051) 1.061 8.347 ( 0.284 -0.090 0.168) 0.342 8.367 ( 0.216 -0.126 0.973) 1.005 8.410 ( -0.833 -0.199 -2.342) 2.494 8.549 ( -4.556 -0.448 2.713) 5.322 8.601 ( -4.684 0.265 -2.032) 5.112 8.704 ( 3.125 0.029 2.236) 3.842 8.751 ( 2.343 0.078 -1.774) 2.939 9.105 ( -3.333 0.105 0.113) 3.336 9.115 ( -3.250 -0.544 -0.349) 3.314 9.153 ( 1.487 -0.749 -0.139) 1.671 9.181 ( 1.919 0.522 0.091) 1.991 9.240 ( 0.446 0.034 0.558) 0.715 9.253 ( 0.106 0.102 -0.526) 0.546 10.680 ( 0.249 0.246 -0.061) 0.356 10.682 ( 0.387 -0.478 -0.136) 0.631 10.688 ( 0.380 0.648 0.092) 0.757 10.708 ( 1.405 -0.504 -0.714) 1.655 10.760 ( -0.130 0.068 0.156) 0.214 10.765 ( 0.001 -0.020 0.061) 0.064 10.816 ( -0.098 -0.066 -0.002) 0.118 10.817 ( -0.161 0.070 -0.037) 0.180 ======================= Grid point 51 (14/22) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 17.577 -3.464 16.454) 24.325 1.153 ( 22.285 15.735 12.345) 29.943 1.433 ( 13.149 7.877 -15.505) 21.803 1.516 ( 14.087 -0.017 -19.982) 24.449 1.781 ( -12.423 2.686 5.906) 14.015 1.935 ( -8.882 4.701 -6.749) 12.105 1.983 ( -6.077 -7.677 5.921) 11.442 2.042 ( 21.516 -7.296 14.580) 26.995 2.057 ( -4.273 -2.826 4.629) 6.904 2.151 ( -5.098 -5.758 -2.570) 8.108 2.190 ( -3.606 2.807 0.616) 4.611 2.224 ( -0.043 -4.883 -1.696) 5.170 2.230 ( -3.875 5.730 0.566) 6.940 2.265 ( -0.471 -2.189 -0.743) 2.359 2.345 ( -3.812 5.059 -2.889) 6.962 2.349 ( -3.726 3.119 2.546) 5.486 2.371 ( 2.024 1.769 1.340) 3.003 2.422 ( -4.167 1.025 -0.690) 4.347 2.445 ( -4.469 -0.182 0.715) 4.529 2.530 ( -3.611 -4.564 2.206) 6.223 2.540 ( 3.600 -2.952 1.237) 4.817 2.567 ( -2.531 -6.828 0.538) 7.301 2.598 ( 7.736 -0.078 -4.647) 9.025 2.642 ( 8.511 -1.620 -9.080) 12.550 2.660 ( 2.531 -1.909 0.347) 3.189 2.702 ( 1.970 -2.675 -2.181) 3.974 2.770 ( 6.123 -4.905 -1.584) 8.004 2.793 ( 2.189 -1.856 -1.829) 3.404 2.810 ( 0.162 -4.795 -1.347) 4.983 2.894 ( 2.424 -3.461 -1.540) 4.497 2.912 ( 1.627 -1.076 3.370) 3.894 2.963 ( 0.129 1.197 -0.187) 1.218 3.046 ( -1.612 1.142 6.322) 6.624 3.250 ( 1.004 -3.824 -1.454) 4.213 3.300 ( -2.184 6.124 -4.518) 7.917 3.312 ( 5.497 10.814 -0.974) 12.170 3.358 ( 5.711 11.842 0.575) 13.160 3.376 ( 3.881 8.661 -1.855) 9.670 3.405 ( -1.664 7.565 1.489) 7.888 3.429 ( 5.381 0.179 1.310) 5.541 3.457 ( 0.179 -0.602 -1.706) 1.818 3.612 ( -16.177 5.449 -8.883) 19.243 3.704 ( -2.535 -4.777 5.678) 7.841 3.738 ( -2.028 -4.681 1.808) 5.412 3.806 ( 7.923 -2.626 -1.179) 8.429 3.818 ( -2.686 -1.697 0.726) 3.259 3.839 ( 1.799 -2.296 2.976) 4.168 3.935 ( -6.898 1.919 0.969) 7.225 3.988 ( -4.713 -2.547 0.276) 5.365 4.000 ( -3.619 -1.378 4.468) 5.913 4.021 ( -5.832 0.785 2.238) 6.296 4.085 ( -4.825 -2.623 -1.199) 5.621 4.118 ( -0.822 -0.551 0.593) 1.153 4.160 ( -1.782 -0.584 -2.861) 3.421 4.287 ( -1.183 -1.572 -0.362) 2.000 4.303 ( -1.013 -3.585 0.102) 3.726 4.320 ( -0.641 0.222 0.475) 0.828 4.353 ( -4.806 -1.144 -2.290) 5.445 4.403 ( -1.702 -1.360 3.072) 3.766 4.440 ( -3.192 -1.408 -0.352) 3.507 4.478 ( 5.967 -0.397 3.418) 6.888 4.549 ( 3.726 0.004 0.865) 3.825 4.579 ( 4.007 0.987 2.766) 4.968 4.598 ( 3.068 1.835 -1.519) 3.884 4.658 ( 4.387 2.850 -2.633) 5.857 4.662 ( 4.128 0.725 -3.678) 5.576 4.874 ( 4.627 -0.230 1.241) 4.796 4.901 ( 3.355 0.313 -1.107) 3.547 4.958 ( -3.926 2.696 -0.596) 4.800 4.988 ( -6.249 2.334 0.155) 6.673 5.088 ( -0.763 -1.467 -0.043) 1.654 5.116 ( -2.160 -2.783 -0.126) 3.525 5.471 ( 0.392 1.331 1.382) 1.959 5.499 ( -0.985 0.296 -0.782) 1.293 5.521 ( 0.832 0.060 -0.452) 0.949 5.540 ( -0.065 -1.089 0.315) 1.136 5.747 ( 1.186 0.661 -0.405) 1.417 5.779 ( 1.134 -0.828 -0.494) 1.488 5.821 ( 0.040 0.800 0.854) 1.171 5.866 ( -0.604 -0.352 1.051) 1.262 6.001 ( 0.889 1.996 1.480) 2.639 6.045 ( -0.002 -0.432 -0.861) 0.963 6.069 ( -1.767 3.134 -2.076) 4.154 6.088 ( -1.664 -5.200 0.181) 5.462 6.177 ( -2.801 2.043 0.467) 3.499 6.206 ( -1.083 4.793 0.000) 4.914 6.212 ( -2.274 0.748 0.155) 2.399 6.231 ( -1.698 -4.324 -0.352) 4.659 6.285 ( -0.301 -0.367 -1.484) 1.557 6.298 ( -0.984 0.798 -2.729) 3.009 6.367 ( -0.266 -1.650 -0.593) 1.773 6.372 ( 1.063 2.598 0.322) 2.826 6.400 ( 1.788 -0.383 -1.827) 2.585 6.499 ( -0.119 0.464 3.220) 3.256 6.512 ( 1.560 1.068 -0.895) 2.092 6.550 ( -2.089 0.711 -0.810) 2.351 6.559 ( -2.945 -0.287 0.291) 2.973 6.562 ( -0.730 -0.095 -0.113) 0.745 6.602 ( 0.854 -1.727 1.280) 2.313 6.622 ( -3.140 -1.836 -1.206) 3.832 6.657 ( -0.387 -2.038 0.787) 2.219 6.686 ( -3.477 0.141 1.828) 3.931 6.689 ( -2.968 -0.028 -0.392) 2.994 6.708 ( -0.023 2.282 1.750) 2.876 6.715 ( 0.009 -1.886 -1.741) 2.567 6.759 ( 0.201 2.959 -1.510) 3.328 6.787 ( -1.896 1.506 -2.570) 3.531 6.829 ( -1.766 -1.563 1.034) 2.575 6.851 ( -0.137 3.689 -2.457) 4.434 6.881 ( -0.270 -0.440 1.041) 1.162 6.910 ( -0.718 -2.414 1.416) 2.890 6.922 ( -1.346 0.494 -1.383) 1.992 6.976 ( 1.969 3.504 1.685) 4.358 7.013 ( 0.780 0.576 -0.859) 1.295 7.025 ( -0.402 -4.562 0.827) 4.654 7.037 ( 0.207 -0.798 1.363) 1.593 7.054 ( 0.835 -2.121 -0.644) 2.369 7.085 ( 1.668 -4.950 -1.528) 5.442 7.104 ( 2.869 0.572 1.523) 3.298 7.132 ( 1.571 -1.040 2.417) 3.065 7.146 ( -0.915 -3.019 0.258) 3.165 7.174 ( 2.185 1.391 -2.119) 3.347 7.242 ( 4.435 4.308 0.086) 6.183 7.275 ( 4.808 1.767 -1.399) 5.310 7.319 ( 1.186 -0.670 4.044) 4.267 7.375 ( 1.593 -0.175 4.541) 4.815 7.405 ( 2.417 1.973 0.581) 3.174 7.462 ( 3.874 -0.385 -0.292) 3.904 7.510 ( -1.915 0.411 3.466) 3.981 7.525 ( 2.874 1.857 -0.173) 3.426 7.581 ( 4.124 0.167 -0.517) 4.159 7.638 ( -0.149 1.302 -3.934) 4.147 7.678 ( 5.606 2.898 -1.069) 6.401 7.719 ( -0.992 -0.692 2.129) 2.448 7.738 ( -2.472 -0.292 -0.815) 2.619 7.787 ( 0.962 -0.016 -0.892) 1.312 7.824 ( -0.042 0.870 -0.898) 1.251 7.855 ( 0.922 1.085 -2.729) 3.079 7.974 ( 0.720 -2.577 1.563) 3.099 7.988 ( 2.249 -0.535 0.195) 2.320 8.014 ( 0.945 -0.886 0.451) 1.371 8.021 ( -1.344 -1.473 0.750) 2.130 8.058 ( -1.025 -2.179 1.182) 2.683 8.101 ( -2.162 -0.107 -2.187) 3.077 8.129 ( -2.477 1.962 -0.836) 3.269 8.142 ( -2.071 1.054 -0.220) 2.334 8.153 ( -1.748 -0.398 -1.034) 2.070 8.188 ( -1.656 -2.689 -0.378) 3.180 8.228 ( -2.629 1.397 0.500) 3.019 8.240 ( -1.248 -1.277 1.248) 2.179 8.255 ( -0.644 -0.098 1.149) 1.321 8.296 ( -1.067 -0.494 -0.331) 1.222 8.314 ( -0.929 0.094 0.274) 0.973 8.340 ( -0.463 0.304 -0.496) 0.744 8.355 ( -1.600 0.342 0.613) 1.747 8.373 ( -2.342 0.465 -0.583) 2.458 8.509 ( -0.584 0.316 0.358) 0.755 8.531 ( -2.247 -0.616 -1.166) 2.605 8.791 ( 5.707 0.092 1.321) 5.858 8.822 ( 4.969 0.243 -1.277) 5.137 9.021 ( -5.416 -0.051 0.528) 5.442 9.035 ( -5.137 -0.549 -0.754) 5.221 9.186 ( 1.833 -0.623 -0.107) 1.939 9.211 ( 1.247 -0.156 0.137) 1.264 9.241 ( -0.458 0.108 0.140) 0.491 9.249 ( -0.529 0.365 -0.066) 0.646 10.685 ( 0.289 0.347 -0.120) 0.467 10.690 ( 0.288 -0.607 -0.185) 0.697 10.695 ( 0.396 0.647 0.099) 0.765 10.717 ( -0.340 -0.557 0.011) 0.653 10.764 ( 0.579 0.180 -0.021) 0.607 10.768 ( 0.280 -0.047 0.050) 0.289 10.812 ( -0.235 -0.138 0.009) 0.272 10.815 ( -0.206 0.110 -0.041) 0.237 ======================= Grid point 52 (15/22) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -15.861 2.785 8.411) 18.168 1.414 ( 15.861 -2.785 8.411) 18.168 1.565 ( -18.873 -15.465 6.282) 25.196 1.565 ( 18.873 15.465 6.282) 25.196 1.763 ( -1.068 -0.581 -12.158) 12.218 1.763 ( 1.068 0.581 -12.158) 12.218 1.816 ( -15.458 -14.702 -9.767) 23.463 1.816 ( 15.458 14.702 -9.767) 23.463 2.137 ( -2.033 -3.022 -0.249) 3.651 2.137 ( 2.033 3.022 -0.249) 3.651 2.209 ( -1.540 -2.162 -1.188) 2.908 2.209 ( 1.540 2.162 -1.188) 2.908 2.273 ( -0.609 -2.718 -0.633) 2.856 2.273 ( 0.609 2.718 -0.633) 2.856 2.303 ( -3.539 -8.815 2.669) 9.867 2.303 ( 3.539 8.815 2.669) 9.867 2.396 ( -3.438 -6.436 2.131) 7.602 2.396 ( 3.438 6.436 2.131) 7.602 2.504 ( -3.073 -6.262 -1.681) 7.175 2.504 ( 3.073 6.262 -1.681) 7.175 2.634 ( 0.217 -5.244 6.390) 8.269 2.634 ( -0.217 5.244 6.390) 8.269 2.676 ( 0.485 -1.491 5.299) 5.526 2.676 ( -0.485 1.491 5.299) 5.526 2.708 ( -5.578 -1.699 3.955) 7.046 2.708 ( 5.578 1.699 3.955) 7.046 2.819 ( -0.928 -3.009 7.677) 8.298 2.819 ( 0.928 3.009 7.677) 8.298 2.887 ( -3.285 -5.855 1.295) 6.837 2.887 ( 3.285 5.855 1.295) 6.837 2.987 ( 1.312 -2.307 0.471) 2.696 2.987 ( -1.312 2.307 0.471) 2.696 3.120 ( -0.186 -1.263 -10.009) 10.090 3.120 ( 0.186 1.263 -10.009) 10.090 3.199 ( -15.821 3.626 -13.949) 21.402 3.199 ( 15.821 -3.626 -13.949) 21.402 3.369 ( -0.922 -8.039 0.072) 8.092 3.369 ( 0.922 8.039 0.072) 8.092 3.461 ( -2.446 -8.170 -2.327) 8.840 3.461 ( 2.446 8.170 -2.327) 8.840 3.548 ( -7.150 -7.141 -0.045) 10.105 3.548 ( 7.150 7.141 -0.045) 10.105 3.625 ( -4.409 -5.430 1.319) 7.118 3.625 ( 4.409 5.430 1.319) 7.118 3.800 ( -4.654 2.008 4.638) 6.871 3.800 ( 4.654 -2.008 4.638) 6.871 3.926 ( -0.773 -1.843 1.378) 2.428 3.926 ( 0.773 1.843 1.378) 2.428 3.956 ( 1.277 -2.501 -0.285) 2.823 3.956 ( -1.277 2.501 -0.285) 2.823 4.022 ( 0.322 -0.482 0.975) 1.134 4.022 ( -0.322 0.482 0.975) 1.134 4.138 ( -1.549 -0.876 0.684) 1.906 4.138 ( 1.549 0.876 0.684) 1.906 4.259 ( -0.887 -1.153 -1.626) 2.182 4.259 ( 0.887 1.153 -1.626) 2.182 4.315 ( 0.182 -1.845 -0.432) 1.904 4.315 ( -0.182 1.845 -0.432) 1.904 4.380 ( 0.010 -1.706 1.207) 2.090 4.380 ( -0.010 1.706 1.207) 2.090 4.573 ( -1.954 -1.106 2.014) 3.016 4.573 ( 1.954 1.106 2.014) 3.016 4.627 ( 0.662 -1.431 1.834) 2.419 4.627 ( -0.662 1.431 1.834) 2.419 4.701 ( 0.080 -0.955 -2.977) 3.128 4.701 ( -0.080 0.955 -2.977) 3.128 4.897 ( 0.538 -1.207 -0.911) 1.605 4.897 ( -0.538 1.207 -0.911) 1.605 4.949 ( -0.708 -0.819 0.391) 1.152 4.949 ( 0.708 0.819 0.391) 1.152 5.084 ( -0.735 -1.173 -0.386) 1.437 5.084 ( 0.735 1.173 -0.386) 1.437 5.482 ( -0.560 -1.035 0.338) 1.224 5.482 ( 0.560 1.035 0.338) 1.224 5.534 ( -0.386 -0.487 -0.300) 0.690 5.534 ( 0.386 0.487 -0.300) 0.690 5.776 ( -1.389 -1.315 0.513) 1.981 5.776 ( 1.389 1.315 0.513) 1.981 5.839 ( -1.801 -0.743 -0.294) 1.970 5.839 ( 1.801 0.743 -0.294) 1.970 6.027 ( -0.875 -4.964 1.772) 5.343 6.027 ( 0.875 4.964 1.772) 5.343 6.065 ( -0.738 -4.061 -1.176) 4.292 6.065 ( 0.738 4.061 -1.176) 4.292 6.157 ( -1.469 -0.319 -0.400) 1.555 6.157 ( 1.469 0.319 -0.400) 1.555 6.214 ( -0.502 -5.778 0.009) 5.800 6.214 ( 0.502 5.778 0.009) 5.800 6.277 ( 0.141 -1.893 -2.574) 3.198 6.277 ( -0.141 1.893 -2.574) 3.198 6.365 ( -0.973 -0.460 -0.200) 1.095 6.365 ( 0.973 0.460 -0.200) 1.095 6.471 ( -5.515 -3.852 -0.359) 6.737 6.471 ( 5.515 3.852 -0.359) 6.737 6.523 ( 0.286 -1.521 -0.009) 1.548 6.523 ( -0.286 1.521 -0.009) 1.548 6.545 ( -1.252 -0.974 -0.339) 1.622 6.545 ( 1.252 0.974 -0.339) 1.622 6.613 ( -0.976 -2.738 1.195) 3.143 6.613 ( 0.976 2.738 1.195) 3.143 6.641 ( -0.513 -3.325 2.293) 4.071 6.641 ( 0.513 3.325 2.293) 4.071 6.684 ( 1.286 -1.346 1.182) 2.206 6.684 ( -1.286 1.346 1.182) 2.206 6.744 ( 1.592 -3.518 -4.474) 5.910 6.744 ( -1.592 3.518 -4.474) 5.910 6.789 ( -1.954 -2.510 -0.361) 3.201 6.789 ( 1.954 2.510 -0.361) 3.201 6.861 ( -1.337 -4.236 -2.135) 4.929 6.861 ( 1.337 4.236 -2.135) 4.929 6.907 ( 0.410 -2.099 1.668) 2.712 6.907 ( -0.410 2.099 1.668) 2.712 7.006 ( -0.885 -6.616 1.842) 6.924 7.006 ( 0.885 6.616 1.842) 6.924 7.029 ( -0.429 -6.509 0.371) 6.534 7.029 ( 0.429 6.509 0.371) 6.534 7.087 ( -0.863 -4.125 -0.635) 4.262 7.087 ( 0.863 4.125 -0.635) 4.262 7.124 ( 0.220 -0.159 0.121) 0.297 7.124 ( -0.220 0.159 0.121) 0.297 7.182 ( 0.055 -0.702 0.614) 0.934 7.182 ( -0.055 0.702 0.614) 0.934 7.297 ( -1.024 -2.050 1.174) 2.574 7.297 ( 1.024 2.050 1.174) 2.574 7.378 ( -0.670 -1.989 1.212) 2.423 7.378 ( 0.670 1.989 1.212) 2.423 7.445 ( -3.117 0.207 6.631) 7.330 7.445 ( 3.117 -0.207 6.631) 7.330 7.537 ( 0.685 -1.317 -1.572) 2.163 7.537 ( -0.685 1.317 -1.572) 2.163 7.628 ( 0.140 -1.489 -3.527) 3.831 7.628 ( -0.140 1.489 -3.527) 3.831 7.700 ( 0.247 -2.293 0.794) 2.439 7.700 ( -0.247 2.293 0.794) 2.439 7.756 ( -2.946 -1.755 -3.879) 5.177 7.756 ( 2.946 1.755 -3.879) 5.177 7.841 ( -0.836 -0.526 -0.636) 1.175 7.841 ( 0.836 0.526 -0.636) 1.175 7.990 ( -0.635 -2.978 2.210) 3.762 7.990 ( 0.635 2.978 2.210) 3.762 8.035 ( -1.449 -0.914 -0.184) 1.723 8.035 ( 1.449 0.914 -0.184) 1.723 8.077 ( 0.764 -1.383 -0.064) 1.581 8.077 ( -0.764 1.383 -0.064) 1.581 8.102 ( -0.873 -0.526 -0.474) 1.124 8.102 ( 0.873 0.526 -0.474) 1.124 8.155 ( -1.828 -4.125 -1.708) 4.824 8.155 ( 1.828 4.125 -1.708) 4.824 8.213 ( -2.700 -0.215 1.803) 3.254 8.213 ( 2.700 0.215 1.803) 3.254 8.263 ( -0.923 -1.605 -0.733) 1.991 8.263 ( 0.923 1.605 -0.733) 1.991 8.320 ( -0.889 0.289 0.410) 1.021 8.320 ( 0.889 -0.289 0.410) 1.021 8.344 ( -0.052 -0.704 0.287) 0.762 8.344 ( 0.052 0.704 0.287) 0.762 8.508 ( -0.429 -0.607 -0.270) 0.791 8.508 ( 0.429 0.607 -0.270) 0.791 8.907 ( -6.071 -0.282 0.787) 6.128 8.907 ( 6.071 0.282 0.787) 6.128 8.929 ( -5.674 -0.553 -0.897) 5.771 8.929 ( 5.674 0.553 -0.897) 5.771 9.217 ( -1.191 0.335 -0.174) 1.250 9.217 ( 1.191 -0.335 -0.174) 1.250 9.236 ( 0.422 -0.389 0.181) 0.601 9.236 ( -0.422 0.389 0.181) 0.601 10.690 ( -0.169 -0.423 -0.198) 0.496 10.690 ( 0.169 0.423 -0.198) 0.496 10.706 ( -0.654 -0.450 0.157) 0.809 10.706 ( 0.654 0.450 0.157) 0.809 10.772 ( -0.048 -0.079 -0.001) 0.092 10.772 ( 0.048 0.079 -0.001) 0.092 10.811 ( 0.035 -0.168 0.006) 0.172 10.811 ( -0.035 0.168 0.006) 0.172 ======================= Grid point 57 (16/22) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 13.610 8.089 16.805) 23.089 1.008 ( 18.880 11.173 18.898) 28.956 1.204 ( 8.773 2.429 -20.513) 22.442 1.425 ( 12.794 13.441 -20.084) 27.344 1.642 ( 20.473 27.567 29.134) 45.032 1.904 ( 5.602 -3.241 10.058) 11.960 2.001 ( -3.954 -4.288 4.327) 7.262 2.032 ( -3.411 -8.787 -3.145) 9.937 2.106 ( -3.202 -1.449 -1.202) 3.714 2.141 ( -0.334 0.905 -4.767) 4.864 2.168 ( -6.741 -6.553 2.080) 9.628 2.217 ( -6.946 -1.774 -0.591) 7.193 2.289 ( -1.931 0.156 -2.882) 3.472 2.348 ( -5.207 5.100 4.113) 8.369 2.377 ( -4.170 -4.127 -4.357) 7.308 2.388 ( 6.974 10.582 -23.930) 27.079 2.426 ( -1.182 -2.372 -1.319) 2.960 2.481 ( -0.025 -3.794 -1.865) 4.228 2.508 ( -4.472 -7.834 -0.703) 9.048 2.522 ( -0.457 1.270 -0.088) 1.353 2.577 ( 0.260 0.191 0.013) 0.323 2.602 ( -1.639 -2.506 -0.008) 2.995 2.649 ( -1.191 1.652 3.146) 3.747 2.658 ( -1.645 5.000 -2.140) 5.682 2.683 ( -6.184 3.450 -0.174) 7.084 2.693 ( 0.961 -2.418 -0.144) 2.606 2.758 ( 7.181 -5.078 0.333) 8.801 2.789 ( -2.321 2.077 0.339) 3.133 2.837 ( -11.313 7.095 0.360) 13.358 2.893 ( 2.242 -4.904 -0.834) 5.456 2.899 ( -1.255 -1.172 0.515) 1.793 2.918 ( -3.609 3.663 0.434) 5.161 2.934 ( -2.829 2.208 0.204) 3.595 3.071 ( 1.052 -1.881 -0.354) 2.184 3.115 ( -0.458 -0.606 4.535) 4.598 3.273 ( 14.479 -3.899 2.717) 15.239 3.290 ( 10.436 -2.157 -6.241) 12.350 3.359 ( 8.764 -2.112 -5.556) 10.590 3.408 ( 10.825 7.915 -0.166) 13.411 3.437 ( 10.283 8.488 -0.225) 13.336 3.533 ( 3.017 5.676 5.598) 8.524 3.581 ( 4.230 14.645 -0.383) 15.248 3.651 ( 0.651 2.059 5.924) 6.305 3.789 ( -4.253 -9.371 -5.062) 11.469 3.808 ( -5.666 -6.104 3.890) 9.192 3.880 ( -2.572 -8.337 4.012) 9.603 3.977 ( -7.337 -2.155 1.555) 7.804 3.999 ( -6.872 -0.262 3.021) 7.511 4.058 ( -7.066 -2.039 -0.956) 7.416 4.117 ( 0.173 -2.793 -0.628) 2.868 4.131 ( -3.011 -2.954 -1.633) 4.523 4.164 ( -0.819 -0.683 -0.143) 1.076 4.194 ( -0.825 -1.683 -0.484) 1.936 4.201 ( -1.479 -2.140 -0.598) 2.669 4.236 ( -1.155 -2.254 -0.038) 2.533 4.311 ( -5.788 5.965 3.737) 9.113 4.338 ( 0.273 -0.231 0.628) 0.723 4.356 ( -0.448 1.575 2.427) 2.928 4.399 ( -0.702 1.648 2.178) 2.820 4.424 ( 1.211 -2.019 -0.414) 2.391 4.474 ( -2.166 3.077 -0.879) 3.864 4.485 ( -3.088 2.799 -2.369) 4.794 4.514 ( 2.354 -0.013 1.807) 2.968 4.525 ( 1.350 -2.190 -3.716) 4.520 4.553 ( 3.065 -2.924 -2.521) 4.929 4.586 ( 4.850 -0.426 -1.983) 5.257 4.827 ( 4.192 4.076 0.964) 5.926 4.876 ( 4.845 4.618 -1.064) 6.777 4.962 ( -5.576 -7.158 -0.010) 9.074 4.981 ( -5.986 -6.707 -0.315) 8.995 5.189 ( 2.485 3.108 0.047) 3.980 5.206 ( 1.406 3.522 0.303) 3.804 5.465 ( 0.719 -1.770 1.343) 2.335 5.499 ( -0.305 -0.975 -0.395) 1.095 5.503 ( -0.489 0.015 0.819) 0.954 5.542 ( -1.576 0.228 -0.193) 1.604 5.743 ( 0.748 -0.295 -0.684) 1.055 5.758 ( 0.283 1.250 -1.437) 1.925 5.840 ( 0.635 -0.223 2.451) 2.541 5.860 ( 0.652 1.463 2.201) 2.722 5.974 ( -2.108 -2.272 -2.003) 3.690 6.028 ( -1.725 -2.169 -0.744) 2.869 6.045 ( 0.872 -0.679 -1.216) 1.643 6.151 ( -4.207 -5.223 0.594) 6.733 6.182 ( -3.210 0.899 -1.171) 3.533 6.232 ( 3.375 -1.278 -0.631) 3.663 6.250 ( -2.323 -3.698 0.821) 4.444 6.259 ( 0.538 0.282 -1.002) 1.171 6.277 ( 2.562 -0.996 -0.888) 2.889 6.305 ( -1.199 -0.159 -2.846) 3.092 6.341 ( 0.533 0.968 1.010) 1.497 6.389 ( -0.952 2.105 -1.490) 2.749 6.431 ( 2.427 0.978 0.994) 2.799 6.456 ( 0.733 0.779 -0.240) 1.097 6.493 ( -1.293 -0.406 0.394) 1.412 6.551 ( -0.147 -0.660 0.692) 0.968 6.576 ( -0.366 -1.251 1.116) 1.716 6.599 ( -0.406 -0.946 -1.058) 1.477 6.602 ( -1.836 1.034 -0.576) 2.185 6.643 ( -5.824 -0.967 -0.637) 5.938 6.671 ( 0.287 -1.989 0.682) 2.122 6.721 ( -2.234 -3.679 -2.404) 4.930 6.743 ( -1.283 -1.226 1.610) 2.396 6.749 ( 2.127 -2.092 0.673) 3.059 6.764 ( -0.317 -3.406 1.144) 3.607 6.789 ( -2.275 -3.267 -0.923) 4.086 6.801 ( -3.851 0.009 0.387) 3.871 6.845 ( -0.379 -4.718 0.914) 4.821 6.872 ( -3.789 2.253 0.180) 4.412 6.881 ( 1.796 -2.258 0.475) 2.924 6.891 ( 1.069 -1.633 0.214) 1.963 6.927 ( -3.458 -0.723 -1.171) 3.722 6.946 ( -2.831 0.542 -0.328) 2.901 6.953 ( -2.365 -0.492 -2.178) 3.253 6.971 ( 2.432 1.677 0.006) 2.954 6.997 ( -0.703 1.264 -1.955) 2.432 7.042 ( 1.630 3.601 2.496) 4.675 7.053 ( 1.216 2.982 0.891) 3.341 7.081 ( 1.165 2.419 -0.169) 2.690 7.109 ( 2.748 2.502 -1.265) 3.926 7.160 ( 4.332 1.675 2.425) 5.239 7.169 ( 2.461 4.983 4.178) 6.952 7.237 ( -1.753 0.761 -2.762) 3.358 7.274 ( 3.487 3.083 0.094) 4.655 7.300 ( 0.495 1.399 2.347) 2.777 7.359 ( 7.650 0.092 -2.915) 8.187 7.385 ( 2.846 1.496 1.506) 3.551 7.422 ( 2.176 3.535 1.387) 4.377 7.492 ( 3.200 3.369 -0.528) 4.677 7.534 ( 2.392 2.218 0.697) 3.335 7.556 ( 3.996 3.220 -0.912) 5.213 7.576 ( 6.187 3.075 -0.475) 6.925 7.649 ( 5.763 -0.380 1.973) 6.103 7.697 ( 1.583 5.985 -0.429) 6.205 7.740 ( -0.866 -0.872 -0.680) 1.404 7.766 ( -1.939 -0.047 -0.902) 2.139 7.815 ( -1.313 -2.069 1.039) 2.662 7.833 ( -0.144 -0.923 -0.068) 0.937 7.938 ( -1.823 -1.207 0.571) 2.259 7.955 ( -1.144 0.216 -1.189) 1.664 8.032 ( -2.231 -1.111 -0.255) 2.505 8.066 ( -1.340 -0.055 0.293) 1.373 8.077 ( -3.110 -2.444 0.151) 3.958 8.116 ( -1.833 -1.730 -0.826) 2.653 8.147 ( -0.266 -1.441 -0.002) 1.465 8.159 ( -0.333 -1.604 -1.468) 2.200 8.183 ( -1.976 -0.562 0.997) 2.283 8.224 ( -2.806 -0.881 0.776) 3.041 8.239 ( -1.017 -1.566 0.209) 1.879 8.283 ( 0.033 -1.286 -0.083) 1.289 8.297 ( 0.057 0.315 0.354) 0.477 8.307 ( -0.909 -0.927 0.282) 1.328 8.315 ( -0.969 -0.017 0.023) 0.969 8.335 ( -2.735 -0.801 -0.794) 2.958 8.356 ( 0.017 -1.177 0.458) 1.263 8.384 ( -1.434 -1.798 -0.383) 2.331 8.513 ( -1.706 -1.665 1.361) 2.745 8.581 ( -2.341 -2.121 -1.856) 3.663 8.731 ( 2.870 2.811 1.891) 4.440 8.772 ( 2.438 2.244 -1.595) 3.677 9.088 ( -2.264 -2.503 0.329) 3.391 9.100 ( -2.435 -1.584 -0.749) 3.000 9.160 ( -0.651 1.630 0.083) 1.757 9.176 ( 1.129 -0.308 0.177) 1.184 9.243 ( 0.140 0.012 0.421) 0.444 9.255 ( 0.127 -0.106 -0.368) 0.404 10.677 ( 0.084 0.044 -0.114) 0.148 10.684 ( 0.215 0.034 0.044) 0.222 10.697 ( 0.764 0.361 0.176) 0.863 10.716 ( 0.134 1.018 -0.680) 1.231 10.759 ( 0.089 -0.338 0.093) 0.361 10.762 ( -0.126 0.118 0.126) 0.214 10.813 ( -0.355 -0.261 -0.059) 0.445 10.817 ( -0.083 -0.172 0.017) 0.191 ======================= Grid point 58 (17/22) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 17.115 5.148 12.003) 21.528 1.418 ( 12.238 0.130 -13.043) 17.886 1.439 ( 22.639 7.481 7.825) 25.094 1.709 ( 14.097 8.961 -12.378) 20.791 1.776 ( -14.677 -4.183 1.521) 15.337 1.835 ( -11.310 -8.659 -2.318) 14.431 1.900 ( -12.109 3.812 2.272) 12.896 2.029 ( -7.456 3.280 -6.219) 10.249 2.051 ( 4.966 -2.049 3.811) 6.587 2.102 ( 10.674 5.828 9.263) 15.288 2.139 ( 2.220 -3.132 -0.801) 3.921 2.216 ( 5.714 0.966 8.233) 10.068 2.249 ( -0.482 -4.666 -0.299) 4.700 2.312 ( -3.635 -5.907 -1.512) 7.098 2.348 ( 0.578 1.737 1.272) 2.229 2.379 ( -3.639 -5.906 1.015) 7.011 2.404 ( -6.613 3.404 1.405) 7.569 2.424 ( 3.683 7.415 3.418) 8.958 2.478 ( -3.008 4.836 2.319) 6.149 2.519 ( -5.626 1.861 -0.633) 5.960 2.541 ( -6.643 0.497 -0.655) 6.693 2.548 ( -1.798 2.480 -1.293) 3.325 2.566 ( 3.196 0.381 -4.456) 5.497 2.632 ( 1.920 -0.007 -5.325) 5.661 2.653 ( 0.828 1.160 3.395) 3.682 2.710 ( 1.100 -4.340 -1.227) 4.642 2.730 ( 8.611 6.595 -9.198) 14.222 2.756 ( 6.311 12.621 -5.980) 15.326 2.836 ( 1.439 -2.266 5.147) 5.804 2.872 ( 1.027 2.252 5.762) 6.271 2.967 ( 2.002 -2.380 -0.370) 3.132 2.985 ( 5.075 -0.140 -0.912) 5.158 3.027 ( 4.413 -6.648 2.421) 8.338 3.079 ( -0.019 0.878 -0.046) 0.880 3.155 ( 2.328 -11.777 -2.471) 12.256 3.331 ( -1.692 -4.201 -8.133) 9.309 3.457 ( 1.928 -3.239 -3.472) 5.125 3.498 ( -4.044 -7.733 1.974) 8.947 3.540 ( -0.152 7.497 5.855) 9.513 3.591 ( 1.869 7.810 1.090) 8.104 3.635 ( 0.136 9.058 -0.212) 9.062 3.644 ( 5.727 6.375 -0.124) 8.571 3.686 ( -7.923 3.384 5.295) 10.113 3.714 ( 2.139 4.632 -0.385) 5.116 3.775 ( 5.923 -2.491 -4.045) 7.593 3.799 ( 6.640 -0.668 3.784) 7.672 3.838 ( -14.765 6.055 -6.458) 17.216 3.897 ( 3.277 -3.536 2.803) 5.577 3.944 ( -0.705 -2.179 -1.998) 3.039 4.005 ( -2.689 -1.024 -0.640) 2.947 4.069 ( -10.084 4.913 4.661) 12.147 4.099 ( -4.471 2.246 0.243) 5.009 4.132 ( -3.483 1.906 0.245) 3.978 4.161 ( -0.861 -0.058 -0.350) 0.931 4.215 ( 0.319 -3.740 -0.540) 3.792 4.248 ( -1.606 -1.051 0.036) 1.920 4.342 ( 0.326 0.637 0.032) 0.717 4.359 ( -3.707 1.617 -0.678) 4.101 4.392 ( -2.602 0.422 -0.096) 2.638 4.418 ( 3.945 -0.457 3.965) 5.612 4.457 ( 1.958 0.358 0.377) 2.026 4.497 ( 1.197 -5.890 3.000) 6.717 4.549 ( 2.219 -3.569 -1.938) 4.627 4.562 ( 1.617 -4.927 0.999) 5.281 4.601 ( 1.402 -6.703 -2.730) 7.372 4.653 ( 1.741 -3.329 -2.745) 4.653 4.846 ( -5.768 -7.738 1.318) 9.741 4.877 ( -4.088 -8.137 -0.985) 9.159 4.922 ( 3.563 3.957 0.644) 5.364 4.966 ( 3.246 3.122 -0.932) 4.600 5.206 ( 0.045 7.816 0.183) 7.818 5.212 ( -0.063 7.910 -0.310) 7.916 5.470 ( -0.354 -1.358 0.667) 1.553 5.502 ( -0.268 -1.795 0.721) 1.953 5.508 ( 0.068 -0.604 -0.514) 0.796 5.521 ( 0.698 0.328 -0.527) 0.934 5.757 ( 0.916 0.196 0.490) 1.057 5.777 ( 1.431 1.049 -1.099) 2.087 5.837 ( 0.065 -0.023 2.320) 2.321 5.871 ( -0.633 0.599 -0.239) 0.904 5.955 ( -0.835 -3.640 -0.144) 3.738 5.979 ( -1.964 -4.745 0.246) 5.141 6.079 ( -0.325 0.322 1.543) 1.610 6.093 ( 0.281 -2.152 0.520) 2.232 6.118 ( -2.997 0.023 -0.755) 3.091 6.194 ( -0.993 0.137 -3.336) 3.483 6.238 ( -1.794 -0.252 -1.636) 2.441 6.267 ( -1.784 1.006 -2.669) 3.364 6.304 ( -2.325 -0.122 -1.075) 2.564 6.315 ( 0.107 -0.012 -0.066) 0.127 6.332 ( 1.575 -1.504 -1.352) 2.563 6.398 ( -0.213 0.784 -1.659) 1.847 6.449 ( 2.026 1.034 1.327) 2.634 6.461 ( -1.010 -0.644 0.228) 1.220 6.493 ( -1.016 -2.446 1.414) 3.003 6.531 ( 0.646 -2.772 2.033) 3.498 6.550 ( -0.367 -1.249 1.029) 1.659 6.571 ( -1.760 -1.456 -1.320) 2.638 6.582 ( -1.137 1.088 -1.632) 2.267 6.613 ( -1.813 -2.300 -1.837) 3.457 6.628 ( -0.974 1.435 0.806) 1.912 6.670 ( -1.581 -0.062 -2.296) 2.788 6.710 ( -1.736 -1.523 1.800) 2.928 6.726 ( -1.105 0.452 3.782) 3.966 6.731 ( -1.065 -0.151 0.456) 1.168 6.754 ( -0.322 0.046 1.521) 1.556 6.774 ( -1.570 0.151 0.302) 1.606 6.813 ( -2.832 -3.510 -0.191) 4.514 6.845 ( 0.475 -3.408 -0.608) 3.494 6.874 ( -1.348 -0.376 -1.972) 2.418 6.883 ( 0.321 1.161 4.033) 4.209 6.912 ( 0.811 0.698 -1.958) 2.232 6.935 ( -0.232 0.733 -1.107) 1.347 6.986 ( 1.846 -2.242 -1.733) 3.382 6.993 ( 1.266 0.757 -1.746) 2.285 7.028 ( 2.420 1.142 -1.325) 2.986 7.090 ( 2.849 1.852 1.746) 3.820 7.095 ( 2.008 -0.404 0.236) 2.062 7.114 ( 0.425 1.132 1.203) 1.705 7.139 ( 1.666 3.250 1.558) 3.970 7.168 ( 0.251 3.453 -0.217) 3.469 7.251 ( 3.132 4.347 -0.593) 5.390 7.272 ( 4.219 0.727 1.913) 4.689 7.311 ( 0.272 1.492 3.726) 4.023 7.335 ( 4.106 2.911 1.717) 5.318 7.408 ( -0.745 1.666 2.336) 2.964 7.440 ( 1.296 -1.273 3.986) 4.380 7.450 ( 1.181 1.946 -1.134) 2.543 7.530 ( -0.359 1.577 2.455) 2.940 7.564 ( 2.217 2.108 -2.283) 3.817 7.619 ( 2.118 1.179 -6.757) 7.179 7.684 ( -4.159 -1.918 -0.194) 4.584 7.689 ( -2.303 3.585 -1.681) 4.581 7.723 ( -0.109 -0.729 -3.185) 3.269 7.738 ( 5.940 2.017 1.587) 6.471 7.785 ( 3.029 -0.191 2.369) 3.850 7.820 ( 1.599 -3.536 -0.123) 3.883 7.858 ( 3.825 -1.107 -0.162) 3.985 7.887 ( -3.746 -2.004 0.577) 4.287 7.917 ( -1.403 -3.421 -1.484) 3.984 7.989 ( -0.339 -2.444 -0.401) 2.500 8.022 ( -1.623 -2.072 0.225) 2.642 8.037 ( -1.537 0.444 1.860) 2.453 8.076 ( -2.210 -1.468 0.451) 2.691 8.118 ( -2.817 -1.408 -2.787) 4.205 8.127 ( -1.042 -1.114 -1.527) 2.158 8.164 ( -0.320 0.326 0.962) 1.065 8.182 ( -1.618 1.630 -0.682) 2.395 8.233 ( 0.097 -0.106 1.207) 1.215 8.244 ( -2.316 0.181 0.123) 2.327 8.273 ( -0.397 1.197 0.166) 1.272 8.286 ( -1.370 -0.865 -0.875) 1.842 8.308 ( -0.298 -0.459 0.858) 1.018 8.326 ( -0.074 -0.418 -0.668) 0.791 8.356 ( -0.127 -1.056 1.100) 1.530 8.362 ( -1.258 -0.298 0.701) 1.471 8.500 ( -0.128 -0.780 -0.231) 0.824 8.533 ( -1.947 0.324 -0.851) 2.150 8.809 ( 5.123 1.707 1.424) 5.584 8.841 ( 4.729 1.751 -1.165) 5.176 9.017 ( -4.884 -0.501 0.359) 4.923 9.030 ( -4.703 -0.134 -0.523) 4.734 9.172 ( 1.478 -0.568 -0.248) 1.603 9.193 ( 0.834 -1.412 0.233) 1.657 9.241 ( -0.422 -0.229 0.081) 0.487 9.251 ( -0.523 -0.229 0.016) 0.571 10.682 ( 0.312 -0.182 -0.181) 0.404 10.692 ( 0.516 0.144 0.010) 0.536 10.705 ( 0.019 0.193 0.259) 0.324 10.714 ( -0.244 0.727 -0.247) 0.805 10.764 ( 0.325 -0.356 0.032) 0.483 10.765 ( 0.413 -0.112 0.016) 0.428 10.805 ( -0.429 -0.560 -0.081) 0.709 10.812 ( -0.367 -0.446 0.089) 0.584 ======================= Grid point 59 (18/22) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( -12.376 -3.396 5.918) 14.132 1.413 ( 7.103 1.363 2.337) 7.601 1.512 ( -13.643 6.979 8.410) 17.480 1.586 ( -9.041 -4.784 -6.492) 12.115 1.740 ( 2.967 1.582 -8.700) 9.327 1.823 ( -3.329 7.049 -8.708) 11.688 1.915 ( 17.098 9.299 3.653) 19.803 1.999 ( -4.110 -2.743 2.945) 5.752 2.093 ( 9.577 3.583 -5.738) 11.725 2.121 ( -2.261 -1.751 -2.996) 4.142 2.165 ( 3.146 -1.085 -1.676) 3.726 2.185 ( -3.428 -0.467 -1.884) 3.940 2.225 ( 2.722 -1.167 -2.345) 3.778 2.249 ( -0.817 -3.892 -4.121) 5.727 2.290 ( -3.608 1.556 0.385) 3.948 2.330 ( -3.408 2.202 -2.377) 4.702 2.395 ( -4.867 -2.423 -0.116) 5.438 2.440 ( -2.059 -2.973 1.623) 3.964 2.511 ( 2.050 -4.039 7.084) 8.409 2.550 ( 5.856 2.183 3.105) 6.978 2.578 ( 4.782 1.814 3.207) 6.037 2.597 ( 3.061 -4.141 1.735) 5.434 2.645 ( 2.384 -2.593 2.011) 4.056 2.683 ( 5.084 2.700 7.636) 9.562 2.743 ( 9.449 6.343 6.105) 12.915 2.783 ( 4.644 -1.199 6.191) 7.831 2.835 ( -0.402 0.242 5.617) 5.637 2.869 ( 5.902 6.354 1.371) 8.780 2.936 ( 3.645 -2.893 1.015) 4.763 2.959 ( -0.902 2.071 3.792) 4.414 2.978 ( 1.989 7.053 -2.091) 7.621 3.024 ( -1.344 -1.544 -5.069) 5.467 3.061 ( -1.646 0.335 1.809) 2.469 3.094 ( -0.707 -7.141 0.265) 7.181 3.169 ( 2.688 -1.698 -3.473) 4.709 3.208 ( -4.520 2.663 -3.382) 6.242 3.255 ( -1.985 -5.693 -7.666) 9.753 3.339 ( -12.522 2.074 -8.319) 15.176 3.356 ( -11.391 -4.588 -2.326) 12.498 3.402 ( -20.415 5.757 -12.043) 24.392 3.625 ( -0.880 6.998 1.107) 7.140 3.664 ( -0.299 5.859 -1.877) 6.160 3.729 ( 4.058 6.653 1.415) 7.921 3.785 ( 3.894 0.977 3.954) 5.635 3.786 ( 4.033 7.138 1.470) 8.329 3.855 ( -5.263 2.372 1.071) 5.872 3.894 ( -1.851 -0.698 3.290) 3.838 3.912 ( 2.733 -1.126 -0.164) 2.960 3.954 ( 0.242 1.473 0.520) 1.581 4.004 ( 7.817 -0.940 0.141) 7.875 4.020 ( -0.293 4.087 0.563) 4.136 4.068 ( 5.536 2.571 0.630) 6.136 4.151 ( -1.117 1.845 1.621) 2.698 4.179 ( 2.399 3.235 0.033) 4.027 4.217 ( 0.939 -2.589 -0.341) 2.775 4.254 ( 3.298 -1.361 -2.776) 4.521 4.306 ( 1.983 0.432 0.389) 2.067 4.346 ( 0.852 -1.310 1.302) 2.034 4.367 ( 0.021 2.019 0.446) 2.067 4.416 ( -1.851 0.751 1.326) 2.398 4.485 ( -1.602 -7.062 2.898) 7.799 4.542 ( -2.402 -7.182 1.469) 7.714 4.558 ( 3.176 -1.860 1.171) 3.863 4.585 ( -1.502 -7.333 -1.296) 7.596 4.621 ( 1.334 -3.943 -1.725) 4.506 4.649 ( -1.966 -5.924 -2.424) 6.696 4.765 ( -0.925 -9.036 1.050) 9.143 4.803 ( -2.484 -8.013 -2.081) 8.643 4.963 ( 0.153 2.877 0.408) 2.910 4.986 ( -1.038 2.866 -0.064) 3.049 5.211 ( 0.660 9.417 0.117) 9.441 5.222 ( 1.031 8.936 -0.641) 9.018 5.459 ( -0.832 -1.297 0.038) 1.541 5.487 ( -0.528 -0.846 1.517) 1.816 5.518 ( 0.294 -0.989 -0.278) 1.068 5.533 ( 0.367 -0.559 -1.055) 1.249 5.762 ( -0.825 -0.047 1.808) 1.988 5.805 ( 1.502 1.604 -0.471) 2.247 5.837 ( -2.101 0.538 -0.814) 2.317 5.856 ( 1.495 0.452 -0.002) 1.562 5.922 ( -1.404 -5.053 2.411) 5.772 5.971 ( 0.363 -4.235 -1.936) 4.670 6.063 ( -0.868 -2.517 1.501) 3.057 6.096 ( 1.590 0.657 -0.311) 1.748 6.128 ( -0.421 0.977 2.315) 2.548 6.156 ( -2.077 -0.387 -0.194) 2.122 6.201 ( 0.504 1.687 -3.804) 4.192 6.223 ( -1.022 -0.372 -2.997) 3.188 6.283 ( 0.397 0.880 -4.067) 4.180 6.351 ( 2.455 0.204 0.472) 2.508 6.356 ( -2.361 -1.177 -0.707) 2.731 6.375 ( 2.293 -0.538 -0.533) 2.414 6.404 ( -2.690 -1.048 -0.614) 2.951 6.455 ( 0.058 -3.476 -0.958) 3.607 6.508 ( -1.907 -1.852 1.841) 3.233 6.535 ( -0.441 -0.291 0.738) 0.908 6.542 ( -0.769 -1.796 1.450) 2.433 6.568 ( -2.412 -0.251 -0.243) 2.437 6.581 ( 3.505 1.029 0.739) 3.727 6.610 ( 3.015 0.564 -0.644) 3.134 6.635 ( 0.112 -3.132 -0.284) 3.147 6.670 ( 1.755 1.911 -1.415) 2.955 6.692 ( 0.936 -0.767 0.541) 1.326 6.703 ( -1.908 0.346 1.952) 2.751 6.722 ( -0.026 -0.105 2.118) 2.120 6.756 ( 0.140 -1.808 1.754) 2.523 6.761 ( -1.184 1.331 -0.791) 1.949 6.796 ( 0.833 1.311 -0.136) 1.559 6.830 ( -0.360 1.753 -0.784) 1.954 6.854 ( 0.240 -2.978 -2.098) 3.651 6.897 ( 0.163 0.999 2.081) 2.314 6.937 ( 0.285 -3.376 0.108) 3.390 6.943 ( 1.234 2.639 -0.647) 2.984 6.978 ( -0.869 1.985 -3.192) 3.858 7.019 ( 0.130 -1.796 -0.957) 2.039 7.039 ( -1.550 -2.627 0.492) 3.090 7.085 ( -1.787 -2.663 -0.533) 3.251 7.109 ( 1.109 2.765 0.396) 3.005 7.148 ( 1.559 3.130 0.931) 3.619 7.157 ( -0.132 0.860 3.311) 3.423 7.218 ( 3.681 3.565 2.632) 5.761 7.277 ( -1.747 2.186 0.790) 2.908 7.293 ( -1.988 4.087 3.619) 5.809 7.333 ( 1.188 1.793 1.292) 2.509 7.378 ( 0.091 3.663 1.846) 4.102 7.424 ( 3.076 0.987 -2.886) 4.332 7.438 ( -0.076 0.680 5.658) 5.700 7.454 ( -1.262 0.157 4.726) 4.894 7.519 ( -0.646 0.216 -0.747) 1.011 7.560 ( -3.928 0.132 -2.163) 4.486 7.603 ( -0.752 -1.471 -3.878) 4.215 7.660 ( 0.624 0.771 -4.461) 4.570 7.669 ( 0.240 -0.561 -2.785) 2.851 7.704 ( -1.981 -2.855 -3.870) 5.201 7.725 ( -1.763 0.658 0.200) 1.892 7.777 ( -1.192 0.712 0.220) 1.406 7.828 ( -0.594 -0.887 -0.233) 1.093 7.851 ( -1.679 0.414 -0.068) 1.731 7.925 ( 1.915 -3.106 0.992) 3.781 7.968 ( 2.684 -4.306 -0.152) 5.076 7.993 ( 0.097 -3.084 0.322) 3.102 8.020 ( 1.971 -1.949 0.526) 2.821 8.035 ( 0.219 -2.111 0.635) 2.215 8.065 ( -0.651 -0.829 -1.426) 1.773 8.088 ( 2.955 0.148 0.049) 2.959 8.135 ( -1.354 1.435 0.566) 2.053 8.144 ( 1.490 1.062 -0.362) 1.865 8.194 ( 0.934 -0.845 0.331) 1.302 8.225 ( -0.190 0.390 0.187) 0.473 8.229 ( 0.945 0.990 1.108) 1.761 8.248 ( -0.617 -0.221 0.710) 0.966 8.294 ( 0.960 0.443 -1.503) 1.838 8.304 ( -0.301 -0.008 0.875) 0.925 8.321 ( -0.056 1.115 0.334) 1.166 8.330 ( -1.492 0.233 -0.623) 1.634 8.349 ( -0.766 -0.162 0.424) 0.890 8.496 ( -0.250 -0.700 -0.596) 0.953 8.521 ( 0.545 0.653 0.019) 0.850 8.909 ( -1.974 0.497 0.829) 2.198 8.913 ( 1.536 0.356 1.129) 1.939 8.934 ( -4.023 1.035 -0.798) 4.230 8.945 ( 4.563 1.009 -1.255) 4.838 9.200 ( 1.117 -1.330 -0.149) 1.743 9.204 ( -0.167 -1.694 -0.080) 1.704 9.231 ( -0.192 -0.057 0.091) 0.220 9.239 ( -0.483 -0.183 0.121) 0.530 10.685 ( -0.080 -0.156 -0.164) 0.240 10.698 ( -0.444 -0.331 0.145) 0.572 10.701 ( 0.233 0.798 -0.211) 0.858 10.715 ( 0.446 0.654 0.165) 0.808 10.767 ( -0.100 -0.342 0.002) 0.356 10.770 ( -0.068 -0.258 -0.005) 0.267 10.801 ( 0.099 -0.808 -0.062) 0.816 10.807 ( -0.037 -0.617 0.084) 0.623 ======================= Grid point 61 (19/22) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -16.093 4.991 10.196) 19.694 1.233 ( -13.523 11.906 16.291) 24.291 1.321 ( -9.443 0.876 -14.866) 17.633 1.628 ( -6.249 8.487 -17.370) 20.318 1.758 ( 10.044 -0.349 1.006) 10.101 1.856 ( 5.911 -2.295 -1.854) 6.607 1.927 ( -0.276 -4.464 6.482) 7.875 2.074 ( -0.283 -1.631 -5.065) 5.328 2.090 ( -0.153 -4.051 1.770) 4.423 2.157 ( 2.211 -1.418 -3.160) 4.109 2.205 ( -5.522 -0.465 2.885) 6.248 2.258 ( -3.476 -4.070 -1.377) 5.527 2.293 ( 0.913 1.126 1.807) 2.317 2.301 ( 0.116 2.079 2.641) 3.363 2.319 ( 1.754 1.374 0.227) 2.240 2.348 ( -0.386 -3.315 0.171) 3.342 2.370 ( -2.958 7.947 6.181) 10.493 2.422 ( 7.263 2.812 1.752) 7.983 2.513 ( -1.466 -2.260 5.990) 6.568 2.525 ( 13.371 10.939 -5.326) 18.078 2.574 ( -0.088 -1.408 0.973) 1.713 2.609 ( -0.594 -1.976 1.871) 2.786 2.634 ( -0.249 1.644 1.353) 2.144 2.669 ( -4.511 2.652 8.517) 9.996 2.711 ( -1.471 2.792 2.172) 3.831 2.752 ( -12.820 3.572 -9.942) 16.612 2.771 ( -1.668 -0.316 0.355) 1.734 2.888 ( -6.251 -8.612 -1.504) 10.748 2.914 ( -11.684 3.841 -7.583) 14.449 2.949 ( 2.736 -1.820 1.231) 3.509 2.968 ( -5.535 -0.384 -1.820) 5.839 3.003 ( -4.176 -2.381 -0.350) 4.820 3.039 ( -2.008 0.722 2.629) 3.386 3.084 ( -7.908 -6.445 -1.962) 10.389 3.120 ( -2.031 -6.601 3.334) 7.668 3.186 ( 0.662 -1.483 -3.118) 3.515 3.190 ( 3.982 9.952 -2.294) 10.962 3.284 ( 7.316 -0.439 -7.787) 10.694 3.331 ( 15.592 3.542 5.407) 16.878 3.516 ( 12.938 1.611 -8.146) 15.373 3.575 ( -4.098 7.801 -0.562) 8.830 3.606 ( -3.530 4.490 -1.971) 6.043 3.745 ( 0.080 -0.047 5.567) 5.568 3.759 ( -3.890 1.521 2.594) 4.916 3.829 ( -5.434 0.798 0.774) 5.546 3.846 ( -6.192 -0.560 0.503) 6.237 3.865 ( 5.149 0.818 3.158) 6.095 3.922 ( 5.540 -0.349 -1.404) 5.725 4.012 ( 4.213 1.770 -0.142) 4.572 4.040 ( 3.327 2.250 0.453) 4.042 4.108 ( 0.542 5.833 3.521) 6.835 4.129 ( 2.972 0.705 -0.941) 3.196 4.154 ( 3.215 2.648 0.672) 4.219 4.179 ( 0.299 1.649 -1.385) 2.174 4.252 ( -4.076 -6.557 1.542) 7.873 4.326 ( 5.747 0.881 2.182) 6.210 4.353 ( 0.931 1.173 -1.925) 2.439 4.370 ( 1.180 -0.887 -1.238) 1.926 4.418 ( -0.432 -4.588 3.594) 5.844 4.435 ( 4.848 0.780 1.566) 5.154 4.460 ( -0.705 -0.444 1.769) 1.955 4.482 ( -1.454 -5.545 0.646) 5.769 4.513 ( -2.826 -6.252 -2.469) 7.292 4.551 ( -2.330 -2.285 -1.380) 3.543 4.581 ( -3.673 -3.068 -1.462) 5.004 4.599 ( -4.081 -4.484 -1.958) 6.372 4.826 ( 5.554 -7.421 -0.469) 9.281 4.847 ( 6.260 -7.817 0.020) 10.015 4.922 ( -3.687 3.785 -0.099) 5.285 4.950 ( -2.731 3.775 -0.337) 4.672 5.219 ( -0.193 7.594 0.356) 7.605 5.238 ( 0.073 6.774 -0.674) 6.808 5.446 ( -0.109 -0.937 1.115) 1.461 5.486 ( 0.352 -1.169 0.120) 1.226 5.511 ( -0.706 -0.767 -0.989) 1.437 5.542 ( 0.387 -0.787 0.267) 0.917 5.745 ( -0.564 0.525 0.351) 0.847 5.789 ( -2.039 0.543 -1.271) 2.463 5.832 ( 0.604 1.284 1.346) 1.956 5.872 ( -0.033 -0.259 2.151) 2.167 5.929 ( 2.051 -3.770 0.180) 4.295 5.991 ( 1.580 -3.197 -2.355) 4.273 6.042 ( -0.455 -0.298 -0.020) 0.545 6.099 ( 0.161 -2.751 0.916) 2.904 6.162 ( 4.363 0.417 0.095) 4.384 6.183 ( 1.545 -0.231 0.452) 1.626 6.213 ( 1.427 0.366 -1.851) 2.366 6.236 ( 1.734 0.524 -2.366) 2.980 6.283 ( -3.249 -0.559 -1.307) 3.547 6.296 ( 0.603 -0.171 -3.362) 3.420 6.382 ( -1.336 0.021 1.019) 1.681 6.411 ( 1.463 2.116 -1.457) 2.957 6.431 ( -0.072 2.284 0.526) 2.344 6.443 ( 1.838 -3.054 1.419) 3.836 6.490 ( 0.856 -0.944 -0.277) 1.304 6.528 ( 0.703 -2.251 1.022) 2.570 6.538 ( 1.569 -2.650 -0.323) 3.096 6.569 ( 1.983 -1.286 -0.142) 2.368 6.590 ( -0.121 -0.341 -0.320) 0.483 6.630 ( -0.245 -4.375 0.302) 4.392 6.660 ( -1.189 -1.142 -0.508) 1.725 6.680 ( 2.064 0.687 0.604) 2.258 6.696 ( 0.229 1.401 1.307) 1.930 6.725 ( 0.639 0.398 1.440) 1.625 6.734 ( 0.456 1.241 0.302) 1.357 6.747 ( 2.193 2.757 -0.479) 3.555 6.781 ( 1.674 -0.689 1.313) 2.236 6.800 ( 1.542 1.392 -1.381) 2.494 6.857 ( 1.006 -1.417 1.498) 2.294 6.865 ( 0.565 -0.231 0.306) 0.683 6.904 ( 1.346 -0.691 -3.000) 3.360 6.931 ( -0.522 -5.082 -1.188) 5.245 6.941 ( -1.946 0.850 0.370) 2.156 6.964 ( -0.395 -0.985 -1.727) 2.027 6.996 ( -1.382 -1.613 0.637) 2.218 7.019 ( -0.884 -0.991 -1.009) 1.667 7.063 ( -0.225 -0.074 -0.249) 0.344 7.114 ( -1.739 0.639 3.552) 4.006 7.126 ( -2.693 -0.061 3.128) 4.128 7.160 ( -0.162 4.205 -0.795) 4.283 7.214 ( -3.648 3.222 0.876) 4.945 7.246 ( -3.673 -1.482 -1.860) 4.376 7.269 ( -0.662 4.544 3.549) 5.804 7.296 ( -1.222 2.950 1.942) 3.738 7.366 ( -3.488 1.902 3.113) 5.048 7.377 ( -2.865 6.252 -2.098) 7.190 7.427 ( -1.954 3.598 0.128) 4.096 7.461 ( -2.600 -0.856 2.229) 3.530 7.512 ( 2.527 1.112 -0.444) 2.796 7.529 ( 0.864 2.655 0.439) 2.827 7.612 ( -2.403 0.339 0.378) 2.456 7.639 ( 0.641 0.845 -4.804) 4.919 7.646 ( -2.387 1.881 -0.411) 3.067 7.725 ( 1.423 0.584 1.518) 2.161 7.726 ( 1.556 -1.619 -0.269) 2.262 7.768 ( -0.628 -2.659 -0.653) 2.809 7.812 ( -1.201 -2.485 -3.614) 4.548 7.823 ( -0.138 0.571 -0.741) 0.946 7.935 ( -0.616 -2.293 2.216) 3.247 7.968 ( -0.417 -2.596 0.732) 2.729 8.016 ( 0.836 -3.536 -1.647) 3.990 8.026 ( 0.750 -3.866 -1.850) 4.351 8.057 ( 0.939 0.850 1.192) 1.740 8.092 ( 3.580 -0.983 -0.345) 3.728 8.109 ( -0.753 -0.439 1.406) 1.654 8.136 ( -0.027 0.361 -0.696) 0.785 8.177 ( 1.575 1.320 1.119) 2.340 8.202 ( 1.406 -1.042 0.177) 1.759 8.230 ( 1.838 1.702 -0.011) 2.505 8.250 ( -1.360 -0.116 1.749) 2.218 8.282 ( 2.398 -0.588 0.319) 2.489 8.294 ( 0.880 -0.015 0.011) 0.880 8.311 ( 1.268 0.836 -0.316) 1.551 8.323 ( 0.661 -2.939 -1.700) 3.459 8.330 ( -0.375 -0.483 -0.542) 0.817 8.349 ( 1.778 -0.086 0.681) 1.906 8.496 ( 0.282 -0.700 -0.033) 0.756 8.544 ( 1.678 0.099 -0.747) 1.840 8.807 ( -5.054 1.773 1.059) 5.459 8.836 ( -4.415 1.776 -0.943) 4.852 9.016 ( 4.787 -0.643 0.500) 4.856 9.041 ( 4.493 -0.329 -0.956) 4.605 9.186 ( -1.207 -0.687 0.048) 1.389 9.195 ( -1.494 -1.575 0.041) 2.171 9.237 ( 0.576 -0.254 0.413) 0.753 9.246 ( 0.747 -0.009 -0.351) 0.825 10.681 ( -0.261 -0.090 -0.108) 0.296 10.688 ( -0.425 -0.028 0.057) 0.429 10.703 ( -0.133 0.721 -0.114) 0.742 10.724 ( 0.245 0.283 0.060) 0.379 10.760 ( -0.460 -0.246 -0.067) 0.527 10.766 ( -0.257 -0.268 0.060) 0.376 10.807 ( 0.385 -0.618 -0.009) 0.728 10.811 ( 0.360 -0.378 -0.009) 0.522 ======================= Grid point 65 (20/22) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 14.155 9.488 4.651) 17.664 1.427 ( 7.108 2.615 -10.116) 12.637 1.534 ( 18.013 4.584 13.348) 22.884 1.693 ( -4.695 -2.684 -2.803) 6.091 1.803 ( -5.270 5.140 -0.744) 7.399 1.827 ( 11.739 0.991 -9.022) 14.838 1.947 ( 7.511 -1.284 1.015) 7.688 2.013 ( -6.752 4.282 -0.169) 7.997 2.085 ( -4.289 0.620 -2.449) 4.978 2.117 ( -1.965 1.263 1.272) 2.660 2.130 ( -4.481 4.415 -1.628) 6.498 2.181 ( 2.740 -1.803 -3.222) 4.598 2.233 ( -2.335 -5.603 -2.302) 6.492 2.254 ( -2.333 -0.768 -2.059) 3.205 2.286 ( 2.680 -3.951 -4.370) 6.472 2.339 ( -3.504 -7.758 1.823) 8.706 2.449 ( -4.858 -3.583 2.489) 6.529 2.483 ( -7.048 -1.310 -0.047) 7.169 2.543 ( -2.101 -1.117 1.390) 2.756 2.553 ( 0.147 1.427 2.533) 2.911 2.591 ( -4.773 -1.860 1.714) 5.402 2.608 ( -2.076 0.483 1.377) 2.538 2.630 ( -6.244 0.126 0.814) 6.298 2.642 ( -3.749 -1.074 0.562) 3.940 2.690 ( 0.748 15.048 3.318) 15.428 2.702 ( 3.335 -12.541 -0.929) 13.010 2.739 ( 0.995 7.350 5.695) 9.351 2.763 ( -1.817 3.084 7.128) 7.976 2.818 ( 0.265 2.752 7.955) 8.422 2.946 ( 1.916 3.979 8.706) 9.762 2.995 ( -0.657 -4.989 0.956) 5.123 3.026 ( 8.448 12.779 -9.480) 18.015 3.055 ( -3.106 -6.306 -0.317) 7.036 3.108 ( 4.582 6.588 -5.276) 9.604 3.146 ( 2.858 0.733 -0.656) 3.023 3.193 ( 9.072 12.667 -8.006) 17.517 3.353 ( 1.985 -4.567 -0.219) 4.984 3.428 ( 5.707 -1.331 -12.028) 13.380 3.497 ( 13.789 -9.983 4.460) 17.598 3.637 ( 11.448 -8.872 -6.126) 15.726 3.675 ( 3.513 3.307 1.257) 4.986 3.715 ( 6.056 1.071 -1.379) 6.303 3.780 ( -2.115 6.539 1.225) 6.981 3.800 ( -4.478 4.972 0.876) 6.749 3.816 ( 4.690 0.905 4.038) 6.254 3.853 ( 1.700 3.608 2.268) 4.588 3.889 ( -5.576 3.605 1.246) 6.756 3.920 ( 0.220 1.751 1.204) 2.136 3.942 ( 0.096 1.319 1.322) 1.870 4.007 ( -3.359 1.281 -5.595) 6.650 4.108 ( -0.525 -0.619 1.060) 1.335 4.138 ( -1.915 1.751 0.282) 2.610 4.155 ( -4.816 2.713 -1.847) 5.828 4.192 ( -1.552 0.484 0.835) 1.828 4.208 ( -2.105 2.343 0.798) 3.249 4.256 ( -4.501 0.067 3.427) 5.657 4.306 ( -0.619 -6.132 1.452) 6.332 4.323 ( -4.121 -4.948 0.382) 6.450 4.381 ( 0.926 -2.671 0.272) 2.840 4.403 ( -4.093 -5.117 -1.880) 6.817 4.425 ( -1.575 -4.253 -0.599) 4.574 4.438 ( -1.015 -0.702 -0.329) 1.277 4.480 ( -1.773 0.559 1.900) 2.658 4.487 ( 1.499 -0.893 0.294) 1.769 4.525 ( -1.031 1.520 0.162) 1.844 4.572 ( -0.904 -2.174 -2.382) 3.349 4.707 ( -5.313 -6.629 -0.213) 8.499 4.726 ( -4.726 -7.249 -0.582) 8.673 4.989 ( 2.492 2.609 0.267) 3.618 5.006 ( 1.815 0.970 -0.002) 2.058 5.328 ( 3.534 4.382 -0.157) 5.632 5.340 ( 3.779 5.057 -0.126) 6.314 5.436 ( -0.258 -1.520 1.520) 2.165 5.469 ( -0.064 -1.395 0.871) 1.646 5.499 ( -0.577 0.118 -1.700) 1.799 5.524 ( -0.688 -0.406 -0.273) 0.845 5.763 ( 1.101 0.380 1.381) 1.806 5.809 ( 1.489 2.107 -1.100) 2.805 5.830 ( -0.679 0.303 2.874) 2.969 5.874 ( -0.361 -0.333 -0.588) 0.766 5.889 ( -0.207 -3.311 0.337) 3.335 5.925 ( -3.570 -1.662 -0.379) 3.957 6.061 ( -0.226 1.413 0.655) 1.573 6.096 ( 3.346 -0.679 0.917) 3.536 6.134 ( -2.097 0.682 0.178) 2.213 6.176 ( -0.285 -1.309 -4.927) 5.106 6.214 ( 0.477 -2.667 -0.980) 2.881 6.244 ( 0.251 -1.931 -3.244) 3.784 6.288 ( -0.481 -1.033 -1.270) 1.706 6.296 ( -0.207 0.070 -3.345) 3.352 6.340 ( -5.312 0.488 -0.524) 5.360 6.392 ( -2.077 -1.336 -1.395) 2.837 6.419 ( -0.998 -2.171 0.645) 2.475 6.449 ( -0.366 -1.942 1.483) 2.471 6.456 ( -1.260 -0.457 0.796) 1.559 6.493 ( -0.720 -5.403 -1.788) 5.736 6.510 ( 0.279 -0.140 0.829) 0.886 6.533 ( -0.427 -0.209 -0.044) 0.477 6.583 ( 0.171 1.745 -0.894) 1.968 6.596 ( -1.820 -1.648 3.225) 4.053 6.641 ( -0.019 2.137 -0.712) 2.252 6.668 ( -1.383 -0.415 0.639) 1.579 6.705 ( -2.459 1.034 -0.406) 2.698 6.715 ( -0.476 -0.508 1.290) 1.466 6.720 ( -0.741 -0.174 0.484) 0.902 6.771 ( -1.021 -0.719 2.496) 2.790 6.795 ( -1.022 -1.494 1.071) 2.103 6.807 ( 0.879 0.932 -1.542) 2.005 6.822 ( 0.269 -3.474 2.496) 4.286 6.844 ( -0.724 2.879 0.825) 3.081 6.886 ( 2.493 -0.338 0.957) 2.692 6.915 ( 0.254 1.742 2.772) 3.284 6.957 ( 0.507 -0.417 -0.522) 0.839 6.973 ( 2.108 1.465 -2.548) 3.617 7.022 ( 1.072 0.962 -0.920) 1.709 7.030 ( 1.872 -0.064 -0.869) 2.065 7.081 ( 0.272 -0.903 -1.094) 1.445 7.126 ( 1.772 2.393 0.864) 3.101 7.153 ( 1.440 2.518 3.400) 4.469 7.213 ( -0.530 3.299 -0.650) 3.404 7.235 ( 2.108 1.499 -1.403) 2.943 7.270 ( 1.346 0.652 3.799) 4.083 7.307 ( 3.956 1.859 0.582) 4.409 7.345 ( 0.225 -1.920 4.649) 5.035 7.381 ( 0.819 3.676 2.973) 4.798 7.407 ( -0.852 1.562 8.179) 8.370 7.452 ( 0.967 1.520 -3.094) 3.580 7.505 ( -0.126 2.388 -6.040) 6.496 7.526 ( -1.445 -1.202 -0.334) 1.909 7.568 ( -0.508 -2.862 -2.052) 3.558 7.606 ( 1.256 -2.388 -6.557) 7.090 7.646 ( -2.014 -1.485 -1.711) 3.032 7.687 ( -1.334 -2.364 -2.263) 3.534 7.718 ( 1.392 -3.904 -0.783) 4.218 7.733 ( 1.182 -0.722 -1.656) 2.158 7.757 ( 0.379 0.332 -0.009) 0.505 7.790 ( 4.290 1.340 0.838) 4.572 7.860 ( 2.121 1.546 0.787) 2.740 7.884 ( -2.860 1.290 2.745) 4.168 7.914 ( -2.400 1.629 -0.467) 2.938 7.960 ( -1.165 -2.228 -0.742) 2.622 7.974 ( -0.585 0.701 -1.242) 1.542 8.054 ( -1.029 -1.331 0.106) 1.686 8.058 ( -2.281 0.280 0.690) 2.399 8.098 ( 0.073 0.137 1.427) 1.435 8.140 ( -0.359 1.575 -0.343) 1.652 8.156 ( -0.950 -0.625 1.782) 2.114 8.189 ( -2.161 -1.244 -0.755) 2.605 8.218 ( -2.146 -2.038 1.600) 3.364 8.224 ( -1.491 -3.359 1.457) 3.954 8.256 ( -2.162 0.321 -1.595) 2.706 8.288 ( 0.453 -0.996 0.264) 1.126 8.312 ( 0.455 0.356 -0.803) 0.989 8.343 ( 1.306 1.201 -0.095) 1.777 8.345 ( 1.959 1.513 -0.189) 2.482 8.362 ( 0.842 0.124 0.019) 0.851 8.487 ( -0.246 -0.531 -0.705) 0.916 8.534 ( -0.754 -0.285 0.004) 0.806 8.856 ( 3.297 3.292 0.955) 4.757 8.887 ( 3.467 3.034 -0.527) 4.638 8.990 ( -2.298 -2.471 0.328) 3.390 9.015 ( -2.364 -1.743 -0.815) 3.048 9.168 ( -0.709 -0.293 0.174) 0.787 9.172 ( -0.522 -0.176 -0.155) 0.573 9.232 ( -0.289 -0.541 0.285) 0.677 9.242 ( -0.494 -0.682 -0.201) 0.866 10.682 ( 0.154 0.109 -0.142) 0.236 10.692 ( 0.295 0.066 0.138) 0.333 10.715 ( 0.473 0.659 -0.126) 0.821 10.729 ( 0.236 0.637 0.061) 0.682 10.758 ( 0.100 -0.105 -0.041) 0.151 10.762 ( 0.015 -0.135 0.044) 0.143 10.792 ( -0.890 -0.789 -0.080) 1.192 10.799 ( -0.830 -0.845 0.109) 1.189 ======================= Grid point 66 (21/22) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( -3.856 7.050 0.476) 8.050 1.485 ( 0.086 6.135 -3.001) 6.830 1.600 ( 1.789 4.108 -2.197) 4.990 1.674 ( -7.160 9.815 6.751) 13.899 1.841 ( -2.959 9.379 -0.367) 9.841 1.903 ( 5.241 -1.403 2.333) 5.906 1.989 ( -3.207 7.247 -7.032) 10.595 2.015 ( 0.425 0.377 2.483) 2.547 2.072 ( 10.184 -2.614 -0.446) 10.524 2.091 ( -3.215 -3.115 -6.192) 7.641 2.149 ( 6.188 -0.187 -1.279) 6.321 2.187 ( -0.593 2.231 -1.534) 2.772 2.227 ( 3.379 -0.323 -2.876) 4.448 2.235 ( -6.087 -5.545 0.361) 8.241 2.272 ( -3.995 0.808 -2.522) 4.793 2.315 ( -3.614 1.234 -0.631) 3.870 2.347 ( -1.363 -2.032 -2.403) 3.429 2.370 ( -1.360 -2.311 -4.119) 4.915 2.455 ( 8.938 -2.351 5.761) 10.891 2.515 ( -1.245 -6.253 2.849) 6.983 2.559 ( -0.535 -3.275 0.644) 3.381 2.588 ( 0.570 -7.089 0.446) 7.126 2.603 ( 1.409 -2.263 -1.737) 3.182 2.608 ( -1.466 -4.733 0.317) 4.965 2.679 ( 5.056 -4.854 1.962) 7.278 2.713 ( -0.964 -13.128 -2.343) 13.370 2.745 ( 2.307 -10.864 2.526) 11.390 2.839 ( 1.266 -4.522 4.104) 6.236 2.922 ( -2.741 -4.211 5.172) 7.211 2.960 ( -2.712 -0.454 6.385) 6.952 3.016 ( 3.179 3.850 12.934) 13.864 3.044 ( 1.199 2.288 7.928) 8.338 3.103 ( 11.546 16.193 9.175) 21.902 3.173 ( 0.691 5.005 -7.696) 9.207 3.238 ( -13.378 14.042 1.564) 19.457 3.331 ( -1.442 3.010 -2.895) 4.418 3.353 ( 6.479 11.843 -10.563) 17.141 3.427 ( -7.009 4.155 -14.355) 16.506 3.457 ( 0.111 16.033 -3.065) 16.323 3.604 ( -19.435 10.042 -9.894) 24.010 3.715 ( 1.055 3.227 0.657) 3.458 3.729 ( -1.941 2.414 -0.564) 3.148 3.798 ( 8.517 -1.144 3.078) 9.128 3.817 ( 0.746 0.729 -0.049) 1.045 3.838 ( 2.841 -1.421 0.133) 3.180 3.882 ( 1.732 4.834 1.856) 5.460 3.910 ( 1.909 -4.172 -0.069) 4.588 3.940 ( 5.528 5.481 -0.007) 7.784 3.974 ( -7.598 3.119 3.927) 9.104 4.021 ( -3.127 3.148 -1.073) 4.565 4.088 ( 1.301 1.379 0.494) 1.959 4.096 ( 7.383 -0.739 0.891) 7.473 4.153 ( 1.758 -5.316 1.568) 5.814 4.160 ( 1.440 -1.720 0.605) 2.324 4.193 ( -1.373 -5.823 0.109) 5.984 4.246 ( -0.031 1.498 0.311) 1.530 4.254 ( 6.465 -4.677 -0.240) 7.982 4.306 ( -4.431 -4.654 -1.905) 6.702 4.316 ( -2.117 -4.424 1.609) 5.162 4.360 ( -1.539 -6.538 -2.010) 7.012 4.392 ( -1.265 -5.115 1.521) 5.484 4.446 ( -0.485 0.372 -0.623) 0.873 4.470 ( -0.038 -1.821 0.491) 1.887 4.522 ( 0.809 -2.352 2.154) 3.290 4.540 ( 0.126 -1.395 0.927) 1.679 4.587 ( 4.745 -1.249 -2.005) 5.300 4.616 ( -3.795 -5.494 0.621) 6.706 4.663 ( -1.620 -6.259 -1.931) 6.747 5.010 ( 0.082 1.638 0.601) 1.746 5.020 ( -0.329 0.632 -0.136) 0.725 5.364 ( 0.501 5.730 0.003) 5.752 5.375 ( 0.282 6.730 0.527) 6.757 5.436 ( -0.027 -0.784 0.359) 0.863 5.462 ( -1.184 -1.180 1.770) 2.435 5.499 ( 0.752 -0.855 -1.051) 1.550 5.517 ( -0.192 -1.128 -1.405) 1.812 5.772 ( -0.348 1.040 2.425) 2.661 5.834 ( 1.137 1.138 0.520) 1.690 5.838 ( 0.633 -0.891 1.323) 1.716 5.856 ( -0.808 0.587 -0.607) 1.169 5.869 ( -1.554 -0.754 -0.035) 1.728 5.901 ( 0.881 -3.732 -0.376) 3.853 6.066 ( 0.963 3.411 0.583) 3.592 6.126 ( 1.046 1.922 -1.144) 2.469 6.141 ( -5.048 -0.108 0.142) 5.051 6.151 ( 1.417 -0.082 -0.009) 1.420 6.173 ( 0.196 -1.463 -3.763) 4.042 6.251 ( -1.756 0.775 -3.753) 4.215 6.289 ( 0.216 -4.571 -0.933) 4.670 6.297 ( 0.746 -0.758 -4.209) 4.341 6.304 ( 1.788 -3.193 -2.382) 4.366 6.363 ( 0.745 -1.401 -0.410) 1.639 6.392 ( -0.030 0.795 0.903) 1.204 6.425 ( 0.632 0.434 -1.040) 1.292 6.454 ( -2.065 -3.033 0.601) 3.719 6.477 ( -0.928 -3.793 0.128) 3.907 6.513 ( -0.388 -1.193 0.200) 1.270 6.550 ( -0.571 -1.912 2.498) 3.198 6.583 ( -0.967 0.318 1.514) 1.824 6.592 ( 2.019 0.471 1.597) 2.617 6.638 ( 2.415 -2.797 -0.565) 3.738 6.666 ( -0.443 1.966 -1.992) 2.834 6.685 ( 2.232 0.150 0.828) 2.386 6.707 ( -0.210 0.225 1.506) 1.537 6.724 ( -0.037 -1.218 -1.806) 2.179 6.745 ( -1.096 -1.013 -0.335) 1.530 6.783 ( -0.846 -3.441 1.919) 4.030 6.796 ( -0.248 0.151 1.957) 1.978 6.838 ( 0.672 1.007 2.632) 2.897 6.861 ( -0.103 1.780 0.776) 1.945 6.911 ( -0.962 2.662 3.649) 4.618 6.925 ( 1.499 1.410 2.321) 3.102 6.948 ( -1.134 -0.214 0.862) 1.440 7.007 ( 1.217 1.105 -0.401) 1.692 7.026 ( -1.787 1.553 -0.724) 2.476 7.043 ( -0.749 1.783 -4.003) 4.446 7.066 ( 0.300 -0.441 -0.606) 0.808 7.156 ( -0.514 -0.455 4.978) 5.026 7.169 ( 1.111 3.578 -0.635) 3.800 7.214 ( 0.843 2.866 1.716) 3.445 7.250 ( -0.138 1.175 1.176) 1.668 7.309 ( 0.161 -2.653 3.363) 4.286 7.322 ( -1.245 0.524 1.196) 1.804 7.323 ( -0.519 1.988 1.516) 2.553 7.422 ( -0.101 -1.936 4.077) 4.515 7.443 ( 3.562 0.373 0.359) 3.600 7.447 ( 0.332 0.174 -0.226) 0.437 7.485 ( 2.078 2.889 -0.588) 3.607 7.509 ( -4.541 -3.478 -1.748) 5.981 7.539 ( 2.115 -2.240 -3.890) 4.962 7.595 ( -2.020 2.072 -7.742) 8.265 7.641 ( -1.643 -0.242 -1.943) 2.556 7.655 ( 1.325 -1.889 -7.965) 8.293 7.688 ( -1.016 0.938 -0.991) 1.701 7.719 ( -0.248 -1.775 -0.635) 1.902 7.775 ( -1.255 -1.529 3.806) 4.289 7.834 ( -2.342 1.035 -2.164) 3.353 7.872 ( 0.658 2.658 2.733) 3.869 7.900 ( 1.028 0.204 -0.522) 1.171 7.914 ( 2.834 0.111 0.204) 2.843 7.952 ( -1.333 -1.593 1.419) 2.515 7.983 ( 0.554 -0.571 -0.831) 1.150 8.038 ( 0.262 1.296 1.405) 1.929 8.051 ( 0.305 -0.051 -0.075) 0.318 8.100 ( 1.041 1.460 0.240) 1.809 8.136 ( 0.490 -1.135 1.053) 1.624 8.152 ( -0.411 0.008 1.798) 1.845 8.166 ( 0.205 -2.110 0.119) 2.124 8.195 ( 0.043 -2.712 0.904) 2.859 8.203 ( -0.532 -3.884 2.699) 4.760 8.238 ( 1.221 -0.125 -1.395) 1.858 8.268 ( -1.179 -2.348 -1.826) 3.199 8.332 ( 0.424 1.754 0.406) 1.850 8.358 ( -0.440 1.955 0.169) 2.011 8.361 ( -0.145 1.619 -1.076) 1.949 8.367 ( 0.034 2.092 -0.334) 2.119 8.484 ( -0.124 -0.464 -0.875) 0.998 8.527 ( 0.150 0.039 0.407) 0.436 8.922 ( 2.467 0.825 1.098) 2.824 8.924 ( -2.755 0.692 0.993) 3.009 8.958 ( -2.266 1.329 -1.072) 2.837 8.964 ( 2.545 0.903 -1.000) 2.879 9.166 ( 0.002 -2.010 -0.092) 2.012 9.171 ( 0.272 -1.604 0.057) 1.628 9.228 ( -0.110 -0.255 -0.030) 0.279 9.233 ( -0.059 -0.316 0.080) 0.331 10.684 ( -0.016 0.021 -0.148) 0.150 10.694 ( -0.079 -0.055 0.156) 0.183 10.721 ( 0.099 1.252 -0.204) 1.272 10.733 ( 0.127 1.196 0.133) 1.210 10.761 ( -0.059 -0.330 0.046) 0.338 10.764 ( -0.142 -0.317 -0.050) 0.351 10.781 ( 0.080 -1.308 -0.079) 1.313 10.788 ( 0.004 -1.331 0.129) 1.337 ======================= Grid point 76 (22/22) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 0.000 -2.811) 2.811 1.569 ( 0.000 0.000 -1.817) 1.817 1.662 ( 0.000 0.000 -3.516) 3.516 1.865 ( 0.000 -0.000 4.414) 4.414 1.865 ( 0.000 0.000 4.414) 4.414 1.890 ( -0.000 0.000 6.312) 6.312 2.016 ( 0.000 0.000 -3.957) 3.957 2.016 ( 0.000 0.000 -3.957) 3.957 2.055 ( 0.000 0.000 -1.253) 1.253 2.164 ( 0.000 0.000 -1.876) 1.876 2.164 ( 0.000 0.000 -1.876) 1.876 2.189 ( -0.000 -0.000 5.859) 5.859 2.219 ( -0.000 0.000 -5.506) 5.506 2.237 ( -0.000 -0.000 -3.877) 3.877 2.237 ( 0.000 0.000 -3.877) 3.877 2.315 ( 0.000 0.000 0.081) 0.081 2.315 ( 0.000 0.000 0.081) 0.081 2.359 ( 0.000 -0.000 -0.728) 0.728 2.428 ( 0.000 0.000 -2.897) 2.897 2.445 ( 0.000 -0.000 -1.038) 1.038 2.445 ( -0.000 0.000 -1.038) 1.038 2.450 ( -0.000 0.000 1.098) 1.098 2.539 ( 0.000 0.000 -1.242) 1.242 2.605 ( 0.000 0.000 1.053) 1.053 2.605 ( 0.000 -0.000 1.053) 1.053 2.629 ( 0.000 0.000 -1.354) 1.354 2.629 ( 0.000 0.000 -1.354) 1.354 2.722 ( 0.000 0.000 0.883) 0.883 2.893 ( 0.000 0.000 8.393) 8.393 2.973 ( 0.000 0.000 7.239) 7.239 3.055 ( 0.000 0.000 17.262) 17.262 3.055 ( 0.000 0.000 17.262) 17.262 3.212 ( 0.000 0.000 -10.321) 10.321 3.363 ( 0.000 0.000 -4.872) 4.872 3.440 ( 0.000 0.000 -13.262) 13.262 3.440 ( 0.000 0.000 -13.262) 13.262 3.482 ( 0.000 0.000 1.260) 1.260 3.499 ( 0.000 0.000 2.585) 2.585 3.615 ( -0.000 -0.000 7.185) 7.185 3.615 ( 0.000 0.000 7.185) 7.185 3.732 ( 0.000 0.000 2.672) 2.672 3.733 ( 0.000 0.000 2.849) 2.849 3.820 ( 0.000 0.000 -0.402) 0.402 3.836 ( 0.000 0.000 -11.038) 11.038 3.836 ( 0.000 0.000 -11.038) 11.038 3.847 ( 0.000 -0.000 -0.469) 0.469 3.923 ( 0.000 -0.000 -7.046) 7.046 3.999 ( -0.000 0.000 -1.735) 1.735 4.039 ( 0.000 -0.000 4.677) 4.677 4.039 ( 0.000 0.000 4.677) 4.677 4.050 ( -0.000 -0.000 0.944) 0.944 4.062 ( -0.000 -0.000 3.515) 3.515 4.142 ( -0.000 -0.000 -0.208) 0.208 4.142 ( 0.000 -0.000 -0.208) 0.208 4.150 ( 0.000 0.000 -3.161) 3.161 4.158 ( 0.000 0.000 2.587) 2.587 4.184 ( 0.000 0.000 2.334) 2.334 4.225 ( 0.000 0.000 0.564) 0.564 4.251 ( 0.000 0.000 -3.432) 3.432 4.332 ( 0.000 0.000 -1.858) 1.858 4.346 ( 0.000 0.000 0.804) 0.804 4.443 ( 0.000 0.000 3.250) 3.250 4.502 ( -0.000 0.000 -2.118) 2.118 4.508 ( 0.000 -0.000 3.313) 3.313 4.508 ( 0.000 0.000 3.313) 3.313 4.556 ( 0.000 0.000 0.396) 0.396 4.595 ( 0.000 0.000 -2.233) 2.233 4.595 ( 0.000 0.000 -2.233) 2.233 5.019 ( 0.000 0.000 0.133) 0.133 5.028 ( 0.000 0.000 0.364) 0.364 5.414 ( 0.000 0.000 2.212) 2.212 5.414 ( 0.000 0.000 2.212) 2.212 5.455 ( 0.000 0.000 -0.335) 0.335 5.476 ( 0.000 -0.000 0.197) 0.197 5.489 ( 0.000 0.000 -1.939) 1.939 5.489 ( 0.000 0.000 -1.939) 1.939 5.790 ( 0.000 0.000 2.900) 2.900 5.833 ( 0.000 0.000 3.107) 3.107 5.845 ( -0.000 0.000 0.609) 0.609 5.845 ( 0.000 0.000 0.609) 0.609 5.867 ( 0.000 0.000 -1.241) 1.241 5.867 ( 0.000 0.000 -1.241) 1.241 6.134 ( 0.000 0.000 -9.591) 9.591 6.137 ( 0.000 0.000 0.072) 0.072 6.139 ( 0.000 0.000 1.457) 1.457 6.163 ( 0.000 -0.000 2.132) 2.132 6.163 ( 0.000 0.000 2.132) 2.132 6.193 ( -0.000 -0.000 -3.501) 3.501 6.265 ( -0.000 0.000 -3.328) 3.328 6.265 ( 0.000 0.000 -3.328) 3.328 6.295 ( 0.000 0.000 -5.879) 5.879 6.342 ( 0.000 0.000 1.598) 1.598 6.417 ( 0.000 0.000 0.483) 0.483 6.417 ( 0.000 0.000 0.483) 0.483 6.441 ( 0.000 0.000 -1.104) 1.104 6.441 ( 0.000 0.000 -1.104) 1.104 6.498 ( 0.000 0.000 -0.018) 0.018 6.528 ( 0.000 0.000 3.764) 3.764 6.599 ( 0.000 0.000 -0.054) 0.054 6.604 ( -0.000 0.000 2.310) 2.310 6.604 ( 0.000 0.000 2.310) 2.310 6.629 ( 0.000 0.000 -0.182) 0.182 6.702 ( 0.000 -0.000 0.386) 0.386 6.702 ( 0.000 0.000 0.386) 0.386 6.710 ( 0.000 0.000 -4.300) 4.300 6.741 ( -0.000 0.000 -0.281) 0.281 6.741 ( 0.000 0.000 -0.281) 0.281 6.833 ( 0.000 0.000 0.984) 0.984 6.833 ( 0.000 0.000 0.984) 0.984 6.877 ( 0.000 0.000 9.033) 9.033 6.934 ( 0.000 0.000 7.910) 7.910 6.952 ( 0.000 0.000 1.751) 1.751 6.952 ( 0.000 0.000 1.751) 1.751 7.027 ( 0.000 0.000 1.005) 1.005 7.050 ( -0.000 0.000 -1.268) 1.268 7.051 ( 0.000 -0.000 -2.853) 2.853 7.051 ( 0.000 0.000 -2.853) 2.853 7.146 ( 0.000 0.000 6.451) 6.451 7.238 ( -0.000 0.000 1.740) 1.740 7.238 ( 0.000 0.000 1.740) 1.740 7.242 ( 0.000 -0.000 -0.810) 0.810 7.279 ( 0.000 -0.000 -1.453) 1.453 7.352 ( 0.000 0.000 1.918) 1.918 7.352 ( 0.000 0.000 1.918) 1.918 7.366 ( 0.000 -0.000 -5.721) 5.721 7.432 ( 0.000 -0.000 -1.273) 1.273 7.459 ( 0.000 0.000 1.728) 1.728 7.459 ( 0.000 0.000 1.728) 1.728 7.505 ( 0.000 0.000 -1.113) 1.113 7.516 ( 0.000 0.000 -4.981) 4.981 7.629 ( 0.000 0.000 -7.585) 7.585 7.629 ( 0.000 0.000 -7.585) 7.585 7.635 ( 0.000 0.000 0.643) 0.643 7.690 ( 0.000 0.000 1.578) 1.578 7.706 ( 0.000 0.000 -4.823) 4.823 7.755 ( 0.000 0.000 4.692) 4.692 7.847 ( 0.000 0.000 -4.710) 4.710 7.911 ( 0.000 0.000 4.541) 4.541 7.912 ( 0.000 0.000 -1.261) 1.261 7.927 ( 0.000 0.000 1.451) 1.451 7.927 ( 0.000 0.000 1.451) 1.451 7.986 ( 0.000 0.000 0.417) 0.417 8.066 ( 0.000 0.000 -0.680) 0.680 8.070 ( 0.000 0.000 1.845) 1.845 8.119 ( 0.000 0.000 1.699) 1.699 8.119 ( 0.000 0.000 1.699) 1.699 8.142 ( 0.000 0.000 1.343) 1.343 8.146 ( -0.000 0.000 0.484) 0.484 8.146 ( 0.000 0.000 0.484) 0.484 8.155 ( -0.000 0.000 1.296) 1.296 8.237 ( 0.000 0.000 -1.174) 1.174 8.237 ( 0.000 0.000 -1.174) 1.174 8.349 ( 0.000 0.000 0.045) 0.045 8.374 ( 0.000 0.000 -1.647) 1.647 8.380 ( 0.000 0.000 0.224) 0.224 8.390 ( 0.000 0.000 -0.526) 0.526 8.481 ( 0.000 0.000 -0.780) 0.780 8.527 ( 0.000 0.000 0.522) 0.522 8.932 ( 0.000 0.000 1.022) 1.022 8.932 ( 0.000 0.000 1.022) 1.022 8.974 ( 0.000 0.000 -1.012) 1.012 8.974 ( 0.000 0.000 -1.012) 1.012 9.143 ( 0.000 0.000 -0.103) 0.103 9.153 ( 0.000 0.000 0.187) 0.187 9.225 ( 0.000 0.000 -0.080) 0.080 9.230 ( 0.000 0.000 0.074) 0.074 10.684 ( 0.000 0.000 -0.143) 0.143 10.694 ( 0.000 0.000 0.151) 0.151 10.741 ( 0.000 0.000 -0.300) 0.300 10.757 ( 0.000 0.000 0.093) 0.093 10.757 ( 0.000 0.000 0.093) 0.093 10.760 ( -0.000 -0.000 -0.093) 0.093 10.760 ( -0.000 0.000 -0.093) 0.093 10.761 ( 0.000 0.000 0.280) 0.280 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18792 10.0 826.524 826.524 633.965 -0.000 -0.000 0.000 3/18792 20.0 178.189 178.189 193.010 -0.000 -0.000 0.000 3/18792 30.0 72.194 72.194 82.324 -0.000 -0.000 0.000 3/18792 40.0 39.178 39.178 43.626 -0.000 -0.000 0.000 3/18792 50.0 25.031 25.031 26.929 -0.000 -0.000 0.000 3/18792 60.0 17.690 17.690 18.465 -0.000 -0.000 0.000 3/18792 70.0 13.401 13.401 13.651 -0.000 -0.000 0.000 3/18792 80.0 10.677 10.677 10.667 -0.000 -0.000 0.000 3/18792 90.0 8.833 8.833 8.689 -0.000 -0.000 0.000 3/18792 100.0 7.518 7.518 7.305 -0.000 -0.000 0.000 3/18792 110.0 6.542 6.542 6.292 -0.000 -0.000 0.000 3/18792 120.0 5.791 5.791 5.525 -0.000 -0.000 0.000 3/18792 130.0 5.198 5.198 4.925 -0.000 -0.000 0.000 3/18792 140.0 4.718 4.718 4.445 -0.000 -0.000 0.000 3/18792 150.0 4.322 4.322 4.052 -0.000 -0.000 0.000 3/18792 160.0 3.989 3.989 3.724 -0.000 -0.000 0.000 3/18792 170.0 3.706 3.706 3.448 -0.000 -0.000 0.000 3/18792 180.0 3.462 3.462 3.211 -0.000 -0.000 0.000 3/18792 190.0 3.249 3.249 3.006 -0.000 -0.000 0.000 3/18792 200.0 3.062 3.062 2.826 -0.000 -0.000 0.000 3/18792 210.0 2.896 2.896 2.667 -0.000 -0.000 0.000 3/18792 220.0 2.748 2.748 2.526 -0.000 -0.000 0.000 3/18792 230.0 2.614 2.614 2.400 -0.000 -0.000 0.000 3/18792 240.0 2.494 2.494 2.286 -0.000 -0.000 0.000 3/18792 250.0 2.384 2.384 2.183 -0.000 -0.000 0.000 3/18792 260.0 2.285 2.285 2.089 -0.000 -0.000 0.000 3/18792 270.0 2.193 2.193 2.003 -0.000 -0.000 0.000 3/18792 280.0 2.109 2.109 1.925 -0.000 -0.000 0.000 3/18792 290.0 2.031 2.031 1.852 -0.000 -0.000 0.000 3/18792 300.0 1.958 1.958 1.785 -0.000 -0.000 0.000 3/18792 310.0 1.891 1.891 1.722 -0.000 -0.000 0.000 3/18792 320.0 1.829 1.829 1.664 -0.000 -0.000 0.000 3/18792 330.0 1.770 1.770 1.610 -0.000 -0.000 0.000 3/18792 340.0 1.716 1.716 1.560 -0.000 -0.000 0.000 3/18792 350.0 1.664 1.664 1.512 -0.000 -0.000 0.000 3/18792 360.0 1.616 1.616 1.468 -0.000 -0.000 0.000 3/18792 370.0 1.571 1.571 1.426 -0.000 -0.000 0.000 3/18792 380.0 1.528 1.528 1.386 -0.000 -0.000 0.000 3/18792 390.0 1.487 1.487 1.349 -0.000 -0.000 0.000 3/18792 400.0 1.449 1.449 1.313 -0.000 -0.000 0.000 3/18792 410.0 1.412 1.412 1.280 -0.000 -0.000 0.000 3/18792 420.0 1.377 1.377 1.248 -0.000 -0.000 0.000 3/18792 430.0 1.344 1.344 1.218 -0.000 -0.000 0.000 3/18792 440.0 1.313 1.313 1.189 -0.000 -0.000 0.000 3/18792 450.0 1.283 1.283 1.162 -0.000 -0.000 0.000 3/18792 460.0 1.254 1.254 1.135 -0.000 -0.000 0.000 3/18792 470.0 1.227 1.227 1.110 -0.000 -0.000 0.000 3/18792 480.0 1.201 1.201 1.086 -0.000 -0.000 0.000 3/18792 490.0 1.176 1.176 1.064 -0.000 -0.000 0.000 3/18792 500.0 1.152 1.152 1.042 -0.000 -0.000 0.000 3/18792 510.0 1.129 1.129 1.021 -0.000 -0.000 0.000 3/18792 520.0 1.107 1.107 1.000 -0.000 -0.000 0.000 3/18792 530.0 1.085 1.085 0.981 -0.000 -0.000 0.000 3/18792 540.0 1.065 1.065 0.962 -0.000 -0.000 0.000 3/18792 550.0 1.045 1.045 0.945 -0.000 -0.000 0.000 3/18792 560.0 1.026 1.026 0.927 -0.000 -0.000 0.000 3/18792 570.0 1.008 1.008 0.911 -0.000 -0.000 0.000 3/18792 580.0 0.990 0.990 0.895 -0.000 -0.000 0.000 3/18792 590.0 0.973 0.973 0.879 -0.000 -0.000 0.000 3/18792 600.0 0.957 0.957 0.864 -0.000 -0.000 0.000 3/18792 610.0 0.941 0.941 0.850 -0.000 -0.000 0.000 3/18792 620.0 0.926 0.926 0.836 -0.000 -0.000 0.000 3/18792 630.0 0.911 0.911 0.822 -0.000 -0.000 0.000 3/18792 640.0 0.896 0.896 0.809 -0.000 -0.000 0.000 3/18792 650.0 0.882 0.882 0.796 -0.000 -0.000 0.000 3/18792 660.0 0.869 0.869 0.784 -0.000 -0.000 0.000 3/18792 670.0 0.856 0.856 0.772 -0.000 -0.000 0.000 3/18792 680.0 0.843 0.843 0.761 -0.000 -0.000 0.000 3/18792 690.0 0.831 0.831 0.750 -0.000 -0.000 0.000 3/18792 700.0 0.819 0.819 0.739 -0.000 -0.000 0.000 3/18792 710.0 0.807 0.807 0.728 -0.000 -0.000 0.000 3/18792 720.0 0.796 0.796 0.718 -0.000 -0.000 0.000 3/18792 730.0 0.785 0.785 0.708 -0.000 -0.000 0.000 3/18792 740.0 0.774 0.774 0.698 -0.000 -0.000 0.000 3/18792 750.0 0.764 0.764 0.689 -0.000 -0.000 0.000 3/18792 760.0 0.754 0.754 0.680 -0.000 -0.000 0.000 3/18792 770.0 0.744 0.744 0.671 -0.000 -0.000 0.000 3/18792 780.0 0.734 0.734 0.662 -0.000 -0.000 0.000 3/18792 790.0 0.725 0.725 0.654 -0.000 -0.000 0.000 3/18792 800.0 0.716 0.716 0.645 -0.000 -0.000 0.000 3/18792 810.0 0.707 0.707 0.637 -0.000 -0.000 0.000 3/18792 820.0 0.698 0.698 0.629 -0.000 -0.000 0.000 3/18792 830.0 0.690 0.690 0.622 -0.000 -0.000 0.000 3/18792 840.0 0.681 0.681 0.614 -0.000 -0.000 0.000 3/18792 850.0 0.673 0.673 0.607 -0.000 -0.000 0.000 3/18792 860.0 0.665 0.665 0.600 -0.000 -0.000 0.000 3/18792 870.0 0.658 0.658 0.593 -0.000 -0.000 0.000 3/18792 880.0 0.650 0.650 0.586 -0.000 -0.000 0.000 3/18792 890.0 0.643 0.643 0.579 -0.000 -0.000 0.000 3/18792 900.0 0.636 0.636 0.573 -0.000 -0.000 0.000 3/18792 910.0 0.629 0.629 0.567 -0.000 -0.000 0.000 3/18792 920.0 0.622 0.622 0.560 -0.000 -0.000 0.000 3/18792 930.0 0.615 0.615 0.554 -0.000 -0.000 0.000 3/18792 940.0 0.609 0.609 0.548 -0.000 -0.000 0.000 3/18792 950.0 0.602 0.602 0.543 -0.000 -0.000 0.000 3/18792 960.0 0.596 0.596 0.537 -0.000 -0.000 0.000 3/18792 970.0 0.590 0.590 0.531 -0.000 -0.000 0.000 3/18792 980.0 0.584 0.584 0.526 -0.000 -0.000 0.000 3/18792 990.0 0.578 0.578 0.520 -0.000 -0.000 0.000 3/18792 1000.0 0.572 0.572 0.515 -0.000 -0.000 0.000 3/18792 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:30:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|