----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:40:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.968956779999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.941977949999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.924634709999998 Atomic positions (fractional): *1 Na 0.59256547686483 0.55001936216007 0.75449158568876 22.990 2 Na 0.09256547686483 0.94998063783993 0.75449158568876 22.990 3 Na 0.90743452313517 0.05001936216007 0.25449158568876 22.990 4 Na 0.40743452313517 0.44998063783993 0.25449158568876 22.990 *5 La 0.60622738013661 0.09008142695817 0.81553583151551 138.905 *6 La 0.08666624833934 0.62669285623635 0.07476362260885 138.905 *7 La 0.41079648957032 0.11381071105095 0.05106075012245 138.905 8 La 0.91079648957032 0.38618928894905 0.05106075012245 138.905 *9 La 0.91022691556045 0.62333952608100 0.81005196399273 138.905 10 La 0.08977308443955 0.37666047391900 0.31005196399273 138.905 11 La 0.41333375166066 0.12669285623635 0.57476362260885 138.905 12 La 0.39377261986339 0.90991857304183 0.31553583151551 138.905 13 La 0.08920351042968 0.61381071105095 0.55106075012245 138.905 14 La 0.10622738013661 0.40991857304183 0.81553583151551 138.905 15 La 0.58977308443955 0.12333952608100 0.31005196399273 138.905 16 La 0.58920351042968 0.88618928894905 0.55106075012245 138.905 17 La 0.89377261986339 0.59008142695817 0.31553583151551 138.905 18 La 0.91333375166066 0.37330714376365 0.57476362260885 138.905 19 La 0.41022691556045 0.87666047391900 0.81005196399273 138.905 20 La 0.58666624833934 0.87330714376365 0.07476362260885 138.905 *21 I 0.74727036343530 0.58035349436038 0.54000149910439 126.904 *22 I 0.53193428983949 0.68435521183421 0.29081702593578 126.904 *23 I 0.47727774880389 0.64628168963083 0.96002453033719 126.904 24 I 0.24727036343530 0.91964650563962 0.54000149910439 126.904 *25 I 0.94382575246854 0.82770625675285 0.60951682100237 126.904 *26 I 0.76164345300952 0.39389145536401 0.82279861107986 126.904 *27 I 0.77031929917421 0.62681334283433 0.07794783075659 126.904 28 I 0.75272963656470 0.08035349436038 0.04000149910439 126.904 *29 I 0.70167410369704 0.81295900085443 0.80076659372782 126.904 30 I 0.97727774880389 0.85371831036917 0.96002453033719 126.904 31 I 0.02272225119611 0.14628168963083 0.46002453033719 126.904 32 I 0.23835654699048 0.60610854463599 0.32279861107986 126.904 33 I 0.26164345300952 0.10610854463599 0.82279861107986 126.904 34 I 0.20167410369704 0.68704099914557 0.80076659372782 126.904 35 I 0.05617424753146 0.17229374324715 0.10951682100237 126.904 36 I 0.46806571016051 0.31564478816579 0.79081702593578 126.904 37 I 0.79832589630296 0.31295900085443 0.30076659372782 126.904 38 I 0.73835654699048 0.89389145536401 0.32279861107986 126.904 39 I 0.96806571016051 0.18435521183421 0.79081702593578 126.904 40 I 0.03193428983949 0.81564478816579 0.29081702593578 126.904 41 I 0.25272963656470 0.41964650563962 0.04000149910439 126.904 42 I 0.22968070082579 0.37318665716567 0.57794783075659 126.904 43 I 0.55617424753146 0.32770625675284 0.10951682100237 126.904 44 I 0.27031929917421 0.87318665716567 0.07794783075659 126.904 45 I 0.72968070082579 0.12681334283433 0.57794783075659 126.904 46 I 0.44382575246854 0.67229374324715 0.60951682100237 126.904 47 I 0.29832589630296 0.18704099914557 0.30076659372782 126.904 48 I 0.52272225119611 0.35371831036917 0.46002453033719 126.904 *49 N 0.50405305697490 0.99509835907321 0.68748176924378 14.007 *50 N 0.49623639834513 0.01065336233000 0.43838161488394 14.007 51 N 0.50376360165487 0.98934663767000 0.93838161488394 14.007 52 N 0.00376360165487 0.51065336233000 0.93838161488394 14.007 53 N 0.99623639834513 0.48934663767000 0.43838161488394 14.007 54 N 0.49594694302510 0.00490164092679 0.18748176924378 14.007 55 N 0.00405305697490 0.50490164092679 0.68748176924378 14.007 56 N 0.99594694302510 0.49509835907321 0.18748176924378 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.968956779999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.941977949999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.924634709999998 Atomic positions (fractional): *1 Na 0.59256547686483 0.55001936216007 0.75449158568876 22.990 > 1 2 Na 0.09256547686483 0.94998063783993 0.75449158568876 22.990 > 2 3 Na 0.90743452313517 0.05001936216007 0.25449158568876 22.990 > 3 4 Na 0.40743452313517 0.44998063783993 0.25449158568876 22.990 > 4 *5 La 0.60622738013661 0.09008142695817 0.81553583151551 138.905 > 5 *6 La 0.08666624833934 0.62669285623635 0.07476362260885 138.905 > 6 *7 La 0.41079648957032 0.11381071105095 0.05106075012245 138.905 > 7 8 La 0.91079648957032 0.38618928894905 0.05106075012245 138.905 > 8 *9 La 0.91022691556045 0.62333952608100 0.81005196399273 138.905 > 9 10 La 0.08977308443955 0.37666047391900 0.31005196399273 138.905 > 10 11 La 0.41333375166066 0.12669285623635 0.57476362260885 138.905 > 11 12 La 0.39377261986339 0.90991857304183 0.31553583151551 138.905 > 12 13 La 0.08920351042968 0.61381071105095 0.55106075012245 138.905 > 13 14 La 0.10622738013661 0.40991857304183 0.81553583151551 138.905 > 14 15 La 0.58977308443955 0.12333952608100 0.31005196399273 138.905 > 15 16 La 0.58920351042968 0.88618928894905 0.55106075012245 138.905 > 16 17 La 0.89377261986339 0.59008142695817 0.31553583151551 138.905 > 17 18 La 0.91333375166066 0.37330714376365 0.57476362260885 138.905 > 18 19 La 0.41022691556045 0.87666047391900 0.81005196399273 138.905 > 19 20 La 0.58666624833934 0.87330714376365 0.07476362260885 138.905 > 20 *21 I 0.74727036343530 0.58035349436038 0.54000149910439 126.904 > 21 *22 I 0.53193428983949 0.68435521183421 0.29081702593578 126.904 > 22 *23 I 0.47727774880389 0.64628168963083 0.96002453033719 126.904 > 23 24 I 0.24727036343530 0.91964650563962 0.54000149910439 126.904 > 24 *25 I 0.94382575246854 0.82770625675285 0.60951682100237 126.904 > 25 *26 I 0.76164345300952 0.39389145536401 0.82279861107986 126.904 > 26 *27 I 0.77031929917421 0.62681334283433 0.07794783075659 126.904 > 27 28 I 0.75272963656470 0.08035349436038 0.04000149910439 126.904 > 28 *29 I 0.70167410369704 0.81295900085443 0.80076659372782 126.904 > 29 30 I 0.97727774880389 0.85371831036917 0.96002453033719 126.904 > 30 31 I 0.02272225119611 0.14628168963083 0.46002453033719 126.904 > 31 32 I 0.23835654699048 0.60610854463599 0.32279861107986 126.904 > 32 33 I 0.26164345300952 0.10610854463599 0.82279861107986 126.904 > 33 34 I 0.20167410369704 0.68704099914557 0.80076659372782 126.904 > 34 35 I 0.05617424753146 0.17229374324715 0.10951682100237 126.904 > 35 36 I 0.46806571016051 0.31564478816579 0.79081702593578 126.904 > 36 37 I 0.79832589630296 0.31295900085443 0.30076659372782 126.904 > 37 38 I 0.73835654699048 0.89389145536401 0.32279861107986 126.904 > 38 39 I 0.96806571016051 0.18435521183421 0.79081702593578 126.904 > 39 40 I 0.03193428983949 0.81564478816579 0.29081702593578 126.904 > 40 41 I 0.25272963656470 0.41964650563962 0.04000149910439 126.904 > 41 42 I 0.22968070082579 0.37318665716567 0.57794783075659 126.904 > 42 43 I 0.55617424753146 0.32770625675284 0.10951682100237 126.904 > 43 44 I 0.27031929917421 0.87318665716567 0.07794783075659 126.904 > 44 45 I 0.72968070082579 0.12681334283433 0.57794783075659 126.904 > 45 46 I 0.44382575246854 0.67229374324715 0.60951682100237 126.904 > 46 47 I 0.29832589630296 0.18704099914557 0.30076659372782 126.904 > 47 48 I 0.52272225119611 0.35371831036917 0.46002453033719 126.904 > 48 *49 N 0.50405305697490 0.99509835907321 0.68748176924378 14.007 > 49 *50 N 0.49623639834513 0.01065336233000 0.43838161488394 14.007 > 50 51 N 0.50376360165487 0.98934663767000 0.93838161488394 14.007 > 51 52 N 0.00376360165487 0.51065336233000 0.93838161488394 14.007 > 52 53 N 0.99623639834513 0.48934663767000 0.43838161488394 14.007 > 53 54 N 0.49594694302510 0.00490164092679 0.18748176924378 14.007 > 54 55 N 0.00405305697490 0.50490164092679 0.68748176924378 14.007 > 55 56 N 0.99594694302510 0.49509835907321 0.18748176924378 14.007 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.968956779999997 0.000000000000000 0.000000000000000 b 0.000000000000000 21.883955899999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.924634709999998 Atomic positions (fractional): *1 Na 0.59256547686483 0.27500968108004 0.75449158568876 22.990 > 1 2 Na 0.59256547686483 0.77500968108004 0.75449158568876 22.990 > 1 3 Na 0.09256547686483 0.47499031891996 0.75449158568876 22.990 > 2 4 Na 0.09256547686483 0.97499031891996 0.75449158568876 22.990 > 2 5 Na 0.90743452313517 0.02500968108004 0.25449158568876 22.990 > 3 6 Na 0.90743452313517 0.52500968108004 0.25449158568876 22.990 > 3 7 Na 0.40743452313517 0.22499031891996 0.25449158568876 22.990 > 4 8 Na 0.40743452313517 0.72499031891996 0.25449158568876 22.990 > 4 *9 La 0.60622738013661 0.04504071347909 0.81553583151551 138.905 > 5 10 La 0.60622738013661 0.54504071347909 0.81553583151551 138.905 > 5 *11 La 0.08666624833934 0.31334642811818 0.07476362260885 138.905 > 6 12 La 0.08666624833934 0.81334642811818 0.07476362260885 138.905 > 6 *13 La 0.41079648957032 0.05690535552547 0.05106075012245 138.905 > 7 14 La 0.41079648957032 0.55690535552547 0.05106075012245 138.905 > 7 15 La 0.91079648957032 0.19309464447453 0.05106075012245 138.905 > 8 16 La 0.91079648957032 0.69309464447453 0.05106075012245 138.905 > 8 *17 La 0.91022691556045 0.31166976304050 0.81005196399273 138.905 > 9 18 La 0.91022691556045 0.81166976304050 0.81005196399273 138.905 > 9 19 La 0.08977308443955 0.18833023695950 0.31005196399273 138.905 > 10 20 La 0.08977308443955 0.68833023695950 0.31005196399273 138.905 > 10 21 La 0.41333375166066 0.06334642811818 0.57476362260885 138.905 > 11 22 La 0.41333375166066 0.56334642811818 0.57476362260885 138.905 > 11 23 La 0.39377261986339 0.45495928652091 0.31553583151551 138.905 > 12 24 La 0.39377261986339 0.95495928652091 0.31553583151551 138.905 > 12 25 La 0.08920351042968 0.30690535552547 0.55106075012245 138.905 > 13 26 La 0.08920351042968 0.80690535552547 0.55106075012245 138.905 > 13 27 La 0.10622738013661 0.20495928652091 0.81553583151551 138.905 > 14 28 La 0.10622738013661 0.70495928652091 0.81553583151551 138.905 > 14 29 La 0.58977308443955 0.06166976304050 0.31005196399273 138.905 > 15 30 La 0.58977308443955 0.56166976304050 0.31005196399273 138.905 > 15 31 La 0.58920351042968 0.44309464447453 0.55106075012245 138.905 > 16 32 La 0.58920351042968 0.94309464447453 0.55106075012245 138.905 > 16 33 La 0.89377261986339 0.29504071347909 0.31553583151551 138.905 > 17 34 La 0.89377261986339 0.79504071347909 0.31553583151551 138.905 > 17 35 La 0.91333375166066 0.18665357188182 0.57476362260885 138.905 > 18 36 La 0.91333375166066 0.68665357188182 0.57476362260885 138.905 > 18 37 La 0.41022691556045 0.43833023695950 0.81005196399273 138.905 > 19 38 La 0.41022691556045 0.93833023695950 0.81005196399273 138.905 > 19 39 La 0.58666624833934 0.43665357188182 0.07476362260885 138.905 > 20 40 La 0.58666624833934 0.93665357188182 0.07476362260885 138.905 > 20 *41 I 0.74727036343530 0.29017674718019 0.54000149910439 126.904 > 21 42 I 0.74727036343530 0.79017674718019 0.54000149910439 126.904 > 21 *43 I 0.53193428983949 0.34217760591710 0.29081702593578 126.904 > 22 44 I 0.53193428983949 0.84217760591710 0.29081702593578 126.904 > 22 *45 I 0.47727774880389 0.32314084481542 0.96002453033719 126.904 > 23 46 I 0.47727774880389 0.82314084481542 0.96002453033719 126.904 > 23 47 I 0.24727036343530 0.45982325281981 0.54000149910439 126.904 > 24 48 I 0.24727036343530 0.95982325281981 0.54000149910439 126.904 > 24 *49 I 0.94382575246854 0.41385312837642 0.60951682100237 126.904 > 25 50 I 0.94382575246854 0.91385312837642 0.60951682100237 126.904 > 25 *51 I 0.76164345300952 0.19694572768200 0.82279861107986 126.904 > 26 52 I 0.76164345300952 0.69694572768200 0.82279861107986 126.904 > 26 *53 I 0.77031929917421 0.31340667141716 0.07794783075659 126.904 > 27 54 I 0.77031929917421 0.81340667141716 0.07794783075659 126.904 > 27 55 I 0.75272963656470 0.04017674718019 0.04000149910439 126.904 > 28 56 I 0.75272963656470 0.54017674718019 0.04000149910439 126.904 > 28 *57 I 0.70167410369704 0.40647950042721 0.80076659372782 126.904 > 29 58 I 0.70167410369704 0.90647950042721 0.80076659372782 126.904 > 29 59 I 0.97727774880389 0.42685915518458 0.96002453033719 126.904 > 30 60 I 0.97727774880389 0.92685915518458 0.96002453033719 126.904 > 30 61 I 0.02272225119611 0.07314084481542 0.46002453033719 126.904 > 31 62 I 0.02272225119611 0.57314084481542 0.46002453033719 126.904 > 31 63 I 0.23835654699048 0.30305427231800 0.32279861107986 126.904 > 32 64 I 0.23835654699048 0.80305427231800 0.32279861107986 126.904 > 32 65 I 0.26164345300952 0.05305427231800 0.82279861107986 126.904 > 33 66 I 0.26164345300952 0.55305427231800 0.82279861107986 126.904 > 33 67 I 0.20167410369704 0.34352049957279 0.80076659372782 126.904 > 34 68 I 0.20167410369704 0.84352049957279 0.80076659372782 126.904 > 34 69 I 0.05617424753146 0.08614687162358 0.10951682100237 126.904 > 35 70 I 0.05617424753146 0.58614687162358 0.10951682100237 126.904 > 35 71 I 0.46806571016051 0.15782239408290 0.79081702593578 126.904 > 36 72 I 0.46806571016051 0.65782239408290 0.79081702593578 126.904 > 36 73 I 0.79832589630296 0.15647950042721 0.30076659372782 126.904 > 37 74 I 0.79832589630296 0.65647950042721 0.30076659372782 126.904 > 37 75 I 0.73835654699048 0.44694572768200 0.32279861107986 126.904 > 38 76 I 0.73835654699048 0.94694572768200 0.32279861107986 126.904 > 38 77 I 0.96806571016051 0.09217760591710 0.79081702593578 126.904 > 39 78 I 0.96806571016051 0.59217760591710 0.79081702593578 126.904 > 39 79 I 0.03193428983949 0.40782239408290 0.29081702593578 126.904 > 40 80 I 0.03193428983949 0.90782239408290 0.29081702593578 126.904 > 40 81 I 0.25272963656470 0.20982325281981 0.04000149910439 126.904 > 41 82 I 0.25272963656470 0.70982325281981 0.04000149910439 126.904 > 41 83 I 0.22968070082579 0.18659332858284 0.57794783075659 126.904 > 42 84 I 0.22968070082579 0.68659332858284 0.57794783075659 126.904 > 42 85 I 0.55617424753146 0.16385312837642 0.10951682100237 126.904 > 43 86 I 0.55617424753146 0.66385312837642 0.10951682100237 126.904 > 43 87 I 0.27031929917421 0.43659332858284 0.07794783075659 126.904 > 44 88 I 0.27031929917421 0.93659332858284 0.07794783075659 126.904 > 44 89 I 0.72968070082579 0.06340667141716 0.57794783075659 126.904 > 45 90 I 0.72968070082579 0.56340667141716 0.57794783075659 126.904 > 45 91 I 0.44382575246854 0.33614687162358 0.60951682100237 126.904 > 46 92 I 0.44382575246854 0.83614687162358 0.60951682100237 126.904 > 46 93 I 0.29832589630296 0.09352049957279 0.30076659372782 126.904 > 47 94 I 0.29832589630296 0.59352049957279 0.30076659372782 126.904 > 47 95 I 0.52272225119611 0.17685915518458 0.46002453033719 126.904 > 48 96 I 0.52272225119611 0.67685915518458 0.46002453033719 126.904 > 48 *97 N 0.50405305697490 0.49754917953660 0.68748176924378 14.007 > 49 98 N 0.50405305697490 0.99754917953660 0.68748176924378 14.007 > 49 *99 N 0.49623639834513 0.00532668116500 0.43838161488394 14.007 > 50 100 N 0.49623639834513 0.50532668116500 0.43838161488394 14.007 > 50 101 N 0.50376360165487 0.49467331883500 0.93838161488394 14.007 > 51 102 N 0.50376360165487 0.99467331883500 0.93838161488394 14.007 > 51 103 N 0.00376360165487 0.25532668116500 0.93838161488394 14.007 > 52 104 N 0.00376360165487 0.75532668116500 0.93838161488394 14.007 > 52 105 N 0.99623639834513 0.24467331883500 0.43838161488394 14.007 > 53 106 N 0.99623639834513 0.74467331883500 0.43838161488394 14.007 > 53 107 N 0.49594694302510 0.00245082046340 0.18748176924378 14.007 > 54 108 N 0.49594694302510 0.50245082046340 0.18748176924378 14.007 > 54 109 N 0.00405305697490 0.25245082046340 0.68748176924378 14.007 > 55 110 N 0.00405305697490 0.75245082046340 0.68748176924378 14.007 > 55 111 N 0.99594694302510 0.24754917953660 0.18748176924378 14.007 > 56 112 N 0.99594694302510 0.74754917953660 0.18748176924378 14.007 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9281602 0.0000000 0.0000000 0.0000000 5.1659070 0.0000000 0.0000000 0.0000000 5.5741328 -------------------------- Born effective charges -------------------------- 1 Na 1.5010201 -0.0777372 -0.0900983 -0.0424075 1.4208552 0.0625668 -0.0543950 -0.0064324 1.1274171 2 Na 1.5010201 0.0777372 -0.0900983 0.0424075 1.4208552 -0.0625668 -0.0543950 0.0064324 1.1274171 3 Na 1.5010201 0.0777372 0.0900983 0.0424075 1.4208552 0.0625668 0.0543950 -0.0064324 1.1274171 4 Na 1.5010201 -0.0777372 0.0900983 -0.0424075 1.4208552 -0.0625668 0.0543950 0.0064324 1.1274171 5 La 4.0558188 0.3243921 0.0793385 0.4128984 3.4373698 -0.1392794 0.0452757 -0.1373777 4.5010876 6 La 3.9049748 0.4941294 0.0711667 0.5210423 3.6023832 -0.1374532 0.1135780 -0.1210601 4.5135825 7 La 3.9024655 -0.2195959 0.0559417 -0.3631259 3.5487776 0.2018554 0.1099888 0.1885734 4.5814927 8 La 3.9024655 0.2195959 0.0559417 0.3631259 3.5487776 -0.2018554 0.1099888 -0.1885734 4.5814927 9 La 3.8070853 -0.6038884 -0.0357663 -0.6652508 3.6068595 0.1047066 0.0496048 0.0819285 4.4142474 10 La 3.8070853 -0.6038884 0.0357663 -0.6652508 3.6068595 -0.1047066 -0.0496048 -0.0819285 4.4142474 11 La 3.9049748 -0.4941294 -0.0711667 -0.5210423 3.6023832 -0.1374532 -0.1135780 -0.1210601 4.5135825 12 La 4.0558188 0.3243921 -0.0793385 0.4128984 3.4373698 0.1392794 -0.0452757 0.1373777 4.5010876 13 La 3.9024655 0.2195959 -0.0559417 0.3631259 3.5487776 0.2018554 -0.1099888 0.1885734 4.5814927 14 La 4.0558188 -0.3243921 0.0793385 -0.4128984 3.4373698 0.1392794 0.0452757 0.1373777 4.5010876 15 La 3.8070853 0.6038884 0.0357663 0.6652508 3.6068595 0.1047066 -0.0496048 0.0819285 4.4142474 16 La 3.9024655 -0.2195959 -0.0559417 -0.3631259 3.5487776 -0.2018554 -0.1099888 -0.1885734 4.5814927 17 La 4.0558188 -0.3243921 -0.0793385 -0.4128984 3.4373698 -0.1392794 -0.0452757 -0.1373777 4.5010876 18 La 3.9049748 0.4941294 -0.0711667 0.5210423 3.6023832 0.1374532 -0.1135780 0.1210601 4.5135825 19 La 3.8070853 0.6038884 -0.0357663 0.6652508 3.6068595 -0.1047066 0.0496048 -0.0819285 4.4142474 20 La 3.9049748 -0.4941294 0.0711667 -0.5210423 3.6023832 0.1374532 0.1135780 0.1210601 4.5135825 21 I -2.0202802 0.5769765 0.3463308 0.6157087 -1.2351378 -0.0016065 0.2836724 0.0329316 -1.5345149 22 I -1.3547308 -0.1201793 0.0460974 0.1385375 -1.4247522 -0.0007323 0.1277122 -0.0052799 -1.3040148 23 I -1.6045721 -0.1065117 0.1941804 -0.0217247 -1.4333894 -0.0345569 -0.2618244 0.0152043 -1.3079139 24 I -2.0202802 -0.5769765 0.3463308 -0.6157087 -1.2351378 0.0016065 0.2836724 -0.0329316 -1.5345149 25 I -1.5039601 0.2892029 -0.0096076 0.2116478 -1.2741930 -0.0085934 0.1481214 0.0303736 -1.3123265 26 I -1.5656473 -0.2851199 -0.1046231 -0.5139698 -1.2834045 0.0366564 -0.1373392 0.0412023 -1.3357598 27 I -1.7936591 0.8827928 -0.1563751 0.7402698 -1.4017467 0.0391155 -0.1383452 0.0302503 -1.5616617 28 I -2.0202802 -0.5769765 -0.3463308 -0.6157087 -1.2351378 -0.0016065 -0.2836724 0.0329316 -1.5345149 29 I -1.5525918 0.8700653 -0.0209655 0.6579460 -1.5750543 0.0230681 -0.1112734 -0.0017395 -1.3860453 30 I -1.6045721 0.1065117 0.1941804 0.0217247 -1.4333894 0.0345569 -0.2618244 -0.0152043 -1.3079139 31 I -1.6045721 0.1065117 -0.1941804 0.0217247 -1.4333894 -0.0345569 0.2618244 0.0152043 -1.3079139 32 I -1.5656473 -0.2851199 0.1046231 -0.5139698 -1.2834045 -0.0366564 0.1373392 -0.0412023 -1.3357598 33 I -1.5656473 0.2851199 -0.1046231 0.5139698 -1.2834045 -0.0366564 -0.1373392 -0.0412023 -1.3357598 34 I -1.5525918 -0.8700653 -0.0209655 -0.6579460 -1.5750543 -0.0230681 -0.1112734 0.0017395 -1.3860453 35 I -1.5039601 0.2892029 0.0096076 0.2116478 -1.2741930 0.0085934 -0.1481214 -0.0303736 -1.3123265 36 I -1.3547308 -0.1201793 -0.0460974 0.1385375 -1.4247522 0.0007323 -0.1277122 0.0052799 -1.3040148 37 I -1.5525918 -0.8700653 0.0209655 -0.6579460 -1.5750543 0.0230681 0.1112734 -0.0017395 -1.3860453 38 I -1.5656473 0.2851199 0.1046231 0.5139698 -1.2834045 0.0366564 0.1373392 0.0412023 -1.3357598 39 I -1.3547308 0.1201793 -0.0460974 -0.1385375 -1.4247522 -0.0007323 -0.1277122 -0.0052799 -1.3040148 40 I -1.3547308 0.1201793 0.0460974 -0.1385375 -1.4247522 0.0007323 0.1277122 0.0052799 -1.3040148 41 I -2.0202802 0.5769765 -0.3463308 0.6157087 -1.2351378 0.0016065 -0.2836724 -0.0329316 -1.5345149 42 I -1.7936591 0.8827928 0.1563751 0.7402698 -1.4017467 -0.0391155 0.1383452 -0.0302503 -1.5616617 43 I -1.5039601 -0.2892029 0.0096076 -0.2116478 -1.2741930 -0.0085934 -0.1481214 0.0303736 -1.3123265 44 I -1.7936591 -0.8827928 -0.1563751 -0.7402698 -1.4017467 -0.0391155 -0.1383452 -0.0302503 -1.5616617 45 I -1.7936591 -0.8827928 0.1563751 -0.7402698 -1.4017467 0.0391155 0.1383452 0.0302503 -1.5616617 46 I -1.5039601 -0.2892029 -0.0096076 -0.2116478 -1.2741930 0.0085934 0.1481214 -0.0303736 -1.3123265 47 I -1.5525918 0.8700653 0.0209655 0.6579460 -1.5750543 -0.0230681 0.1112734 0.0017395 -1.3860453 48 I -1.6045721 -0.1065117 -0.1941804 -0.0217247 -1.4333894 0.0345569 0.2618244 -0.0152043 -1.3079139 49 N -2.8630597 0.0585540 -0.0209340 0.0400247 -3.0283219 0.2832797 -0.0657736 0.1188500 -4.6766342 50 N -2.9128634 0.0710776 -0.1445778 0.0442161 -2.9602454 0.1079489 -0.2855068 0.0665925 -4.7189562 51 N -2.9128634 0.0710776 0.1445778 0.0442161 -2.9602454 -0.1079489 0.2855068 -0.0665925 -4.7189562 52 N -2.9128634 -0.0710776 0.1445778 -0.0442161 -2.9602454 0.1079489 0.2855068 0.0665925 -4.7189562 53 N -2.9128634 -0.0710776 -0.1445778 -0.0442161 -2.9602454 -0.1079489 -0.2855068 -0.0665925 -4.7189562 54 N -2.8630597 0.0585540 0.0209340 0.0400247 -3.0283219 -0.2832797 0.0657736 -0.1188500 -4.6766342 55 N -2.8630597 -0.0585540 -0.0209340 -0.0400247 -3.0283219 -0.2832797 -0.0657736 -0.1188500 -4.6766342 56 N -2.8630597 -0.0585540 0.0209340 -0.0400247 -3.0283219 0.2832797 0.0657736 0.1188500 -4.6766342 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 223 eigenvectors found. (2) Block: 568 / 568 (2) 57 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 82 (1) Compute compressed projector. (1) Use standard solver. (1) 54 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 225 eigenvectors found. (2) Block: 500 / 568 (2) 227 eigenvectors found. (2) Block: 568 / 568 (2) 59 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 81 (1) Compute compressed projector. (1) Use standard solver. (1) 53 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 228 eigenvectors found. (2) Block: 500 / 568 (2) 232 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 546 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. Tree of FC basis block matrices: - (7182, 7056), data: False |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 50), data: (1568, 78) @ (78, 50) |-- (568, 546), data: False |-- (568, 28), data: (568, 50) @ (50, 28) |-- (68, 58), data: True |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 28), data: (500, 56) @ (56, 28) |-- (250, 222), data: True |-- (250, 222), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 223), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 53), data: (1568, 81) @ (81, 53) |-- (568, 542), data: False |-- (568, 31), data: (568, 57) @ (57, 31) |-- (68, 59), data: True |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 473), data: False |-- (500, 20), data: (500, 47) @ (47, 20) |-- (250, 230), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 54), data: (1568, 82) @ (82, 54) |-- (568, 541), data: False |-- (568, 29), data: (568, 56) @ (56, 29) |-- (68, 57), data: True |-- (250, 223), data: True |-- (250, 232), data: True |-- (500, 473), data: False |-- (500, 26), data: (500, 53) @ (53, 26) |-- (250, 224), data: True |-- (250, 223), data: True |-- (500, 472), data: False |-- (500, 20), data: (500, 48) @ (48, 20) |-- (250, 230), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.873 Solver_block: 200 / 1680 - Time: 1.613 Solver_block: 300 / 1680 - Time: 1.614 Solver_block: 400 / 1680 - Time: 1.614 Solver_block: 500 / 1680 - Time: 1.622 Solver_block: 600 / 1680 - Time: 1.613 Solver_block: 700 / 1680 - Time: 1.614 Solver_block: 800 / 1680 - Time: 1.612 Solver_block: 900 / 1680 - Time: 1.618 Solver_block: 1000 / 1680 - Time: 1.617 Solver_block: 1100 / 1680 - Time: 1.613 Solver_block: 1200 / 1680 - Time: 1.615 Solver_block: 1300 / 1680 - Time: 1.618 Solver_block: 1400 / 1680 - Time: 1.609 Solver_block: 1500 / 1680 - Time: 1.615 Solver_block: 1600 / 1680 - Time: 1.611 Solver_block: 1680 / 1680 - Time: 1.401 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 28.352 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 223 eigenvectors found. (2) Block: 568 / 568 (2) 57 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 82 (1) Compute compressed projector. (1) Use standard solver. (1) 54 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 47 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 225 eigenvectors found. (2) Block: 500 / 568 (2) 227 eigenvectors found. (2) Block: 568 / 568 (2) 59 eigenvectors found. (2) Complementary block size: 57 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 542 eigenvectors found. (1) Complementary block size: 81 (1) Compute compressed projector. (1) Use standard solver. (1) 53 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 228 eigenvectors found. (2) Block: 500 / 568 (2) 232 eigenvectors found. (2) Block: 568 / 568 (2) 58 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 546 eigenvectors found. (1) Complementary block size: 78 (1) Compute compressed projector. (1) Use standard solver. (1) 50 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 316 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. Tree of FC basis block matrices: - (7182, 7056), data: False |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 10), data: (826, 24) @ (24, 10) |-- (326, 316), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 50), data: (1568, 78) @ (78, 50) |-- (568, 546), data: False |-- (568, 28), data: (568, 50) @ (50, 28) |-- (68, 58), data: True |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 472), data: False |-- (500, 28), data: (500, 56) @ (56, 28) |-- (250, 222), data: True |-- (250, 222), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 223), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 53), data: (1568, 81) @ (81, 53) |-- (568, 542), data: False |-- (568, 31), data: (568, 57) @ (57, 31) |-- (68, 59), data: True |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 473), data: False |-- (500, 20), data: (500, 47) @ (47, 20) |-- (250, 230), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 54), data: (1568, 82) @ (82, 54) |-- (568, 541), data: False |-- (568, 29), data: (568, 56) @ (56, 29) |-- (68, 57), data: True |-- (250, 223), data: True |-- (250, 232), data: True |-- (500, 473), data: False |-- (500, 26), data: (500, 53) @ (53, 26) |-- (250, 224), data: True |-- (250, 223), data: True |-- (500, 472), data: False |-- (500, 20), data: (500, 48) @ (48, 20) |-- (250, 230), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:41:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:42:00]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.968956779999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.941977949999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.924634709999998 Atomic positions (fractional): 1 Na 0.59256547686483 0.55001936216007 0.75449158568876 22.990 2 Na 0.09256547686483 0.94998063783993 0.75449158568876 22.990 3 Na 0.90743452313517 0.05001936216007 0.25449158568876 22.990 4 Na 0.40743452313517 0.44998063783993 0.25449158568876 22.990 5 La 0.60622738013661 0.09008142695817 0.81553583151551 138.905 6 La 0.08666624833934 0.62669285623635 0.07476362260885 138.905 7 La 0.41079648957032 0.11381071105095 0.05106075012245 138.905 8 La 0.91079648957032 0.38618928894905 0.05106075012245 138.905 9 La 0.91022691556045 0.62333952608100 0.81005196399273 138.905 10 La 0.08977308443955 0.37666047391900 0.31005196399273 138.905 11 La 0.41333375166066 0.12669285623635 0.57476362260885 138.905 12 La 0.39377261986339 0.90991857304183 0.31553583151551 138.905 13 La 0.08920351042968 0.61381071105095 0.55106075012245 138.905 14 La 0.10622738013661 0.40991857304183 0.81553583151551 138.905 15 La 0.58977308443955 0.12333952608100 0.31005196399273 138.905 16 La 0.58920351042968 0.88618928894905 0.55106075012245 138.905 17 La 0.89377261986339 0.59008142695817 0.31553583151551 138.905 18 La 0.91333375166066 0.37330714376365 0.57476362260885 138.905 19 La 0.41022691556045 0.87666047391900 0.81005196399273 138.905 20 La 0.58666624833934 0.87330714376365 0.07476362260885 138.905 21 I 0.74727036343530 0.58035349436038 0.54000149910439 126.904 22 I 0.53193428983949 0.68435521183421 0.29081702593578 126.904 23 I 0.47727774880389 0.64628168963083 0.96002453033719 126.904 24 I 0.24727036343530 0.91964650563962 0.54000149910439 126.904 25 I 0.94382575246854 0.82770625675285 0.60951682100237 126.904 26 I 0.76164345300952 0.39389145536401 0.82279861107986 126.904 27 I 0.77031929917421 0.62681334283433 0.07794783075659 126.904 28 I 0.75272963656470 0.08035349436038 0.04000149910439 126.904 29 I 0.70167410369704 0.81295900085443 0.80076659372782 126.904 30 I 0.97727774880389 0.85371831036917 0.96002453033719 126.904 31 I 0.02272225119611 0.14628168963083 0.46002453033719 126.904 32 I 0.23835654699048 0.60610854463599 0.32279861107986 126.904 33 I 0.26164345300952 0.10610854463599 0.82279861107986 126.904 34 I 0.20167410369704 0.68704099914557 0.80076659372782 126.904 35 I 0.05617424753146 0.17229374324715 0.10951682100237 126.904 36 I 0.46806571016051 0.31564478816579 0.79081702593578 126.904 37 I 0.79832589630296 0.31295900085443 0.30076659372782 126.904 38 I 0.73835654699048 0.89389145536401 0.32279861107986 126.904 39 I 0.96806571016051 0.18435521183421 0.79081702593578 126.904 40 I 0.03193428983949 0.81564478816579 0.29081702593578 126.904 41 I 0.25272963656470 0.41964650563962 0.04000149910439 126.904 42 I 0.22968070082579 0.37318665716567 0.57794783075659 126.904 43 I 0.55617424753146 0.32770625675284 0.10951682100237 126.904 44 I 0.27031929917421 0.87318665716567 0.07794783075659 126.904 45 I 0.72968070082579 0.12681334283433 0.57794783075659 126.904 46 I 0.44382575246854 0.67229374324715 0.60951682100237 126.904 47 I 0.29832589630296 0.18704099914557 0.30076659372782 126.904 48 I 0.52272225119611 0.35371831036917 0.46002453033719 126.904 49 N 0.50405305697490 0.99509835907321 0.68748176924378 14.007 50 N 0.49623639834513 0.01065336233000 0.43838161488394 14.007 51 N 0.50376360165487 0.98934663767000 0.93838161488394 14.007 52 N 0.00376360165487 0.51065336233000 0.93838161488394 14.007 53 N 0.99623639834513 0.48934663767000 0.43838161488394 14.007 54 N 0.49594694302510 0.00490164092679 0.18748176924378 14.007 55 N 0.00405305697490 0.50490164092679 0.68748176924378 14.007 56 N 0.99594694302510 0.49509835907321 0.18748176924378 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.968956779999997 0.000000000000000 0.000000000000000 b 0.000000000000000 21.883955899999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.924634709999998 Atomic positions (fractional): 1 Na 0.59256547686483 0.27500968108004 0.75449158568876 22.990 > 1 2 Na 0.59256547686483 0.77500968108004 0.75449158568876 22.990 > 1 3 Na 0.09256547686483 0.47499031891996 0.75449158568876 22.990 > 3 4 Na 0.09256547686483 0.97499031891996 0.75449158568876 22.990 > 3 5 Na 0.90743452313517 0.02500968108004 0.25449158568876 22.990 > 5 6 Na 0.90743452313517 0.52500968108004 0.25449158568876 22.990 > 5 7 Na 0.40743452313517 0.22499031891996 0.25449158568876 22.990 > 7 8 Na 0.40743452313517 0.72499031891996 0.25449158568876 22.990 > 7 9 La 0.60622738013661 0.04504071347909 0.81553583151551 138.905 > 9 10 La 0.60622738013661 0.54504071347909 0.81553583151551 138.905 > 9 11 La 0.08666624833934 0.31334642811818 0.07476362260885 138.905 > 11 12 La 0.08666624833934 0.81334642811818 0.07476362260885 138.905 > 11 13 La 0.41079648957032 0.05690535552547 0.05106075012245 138.905 > 13 14 La 0.41079648957032 0.55690535552547 0.05106075012245 138.905 > 13 15 La 0.91079648957032 0.19309464447453 0.05106075012245 138.905 > 15 16 La 0.91079648957032 0.69309464447453 0.05106075012245 138.905 > 15 17 La 0.91022691556045 0.31166976304050 0.81005196399273 138.905 > 17 18 La 0.91022691556045 0.81166976304050 0.81005196399273 138.905 > 17 19 La 0.08977308443955 0.18833023695950 0.31005196399273 138.905 > 19 20 La 0.08977308443955 0.68833023695950 0.31005196399273 138.905 > 19 21 La 0.41333375166066 0.06334642811818 0.57476362260885 138.905 > 21 22 La 0.41333375166066 0.56334642811818 0.57476362260885 138.905 > 21 23 La 0.39377261986339 0.45495928652091 0.31553583151551 138.905 > 23 24 La 0.39377261986339 0.95495928652091 0.31553583151551 138.905 > 23 25 La 0.08920351042968 0.30690535552547 0.55106075012245 138.905 > 25 26 La 0.08920351042968 0.80690535552547 0.55106075012245 138.905 > 25 27 La 0.10622738013661 0.20495928652091 0.81553583151551 138.905 > 27 28 La 0.10622738013661 0.70495928652091 0.81553583151551 138.905 > 27 29 La 0.58977308443955 0.06166976304050 0.31005196399273 138.905 > 29 30 La 0.58977308443955 0.56166976304050 0.31005196399273 138.905 > 29 31 La 0.58920351042968 0.44309464447453 0.55106075012245 138.905 > 31 32 La 0.58920351042968 0.94309464447453 0.55106075012245 138.905 > 31 33 La 0.89377261986339 0.29504071347909 0.31553583151551 138.905 > 33 34 La 0.89377261986339 0.79504071347909 0.31553583151551 138.905 > 33 35 La 0.91333375166066 0.18665357188182 0.57476362260885 138.905 > 35 36 La 0.91333375166066 0.68665357188182 0.57476362260885 138.905 > 35 37 La 0.41022691556045 0.43833023695950 0.81005196399273 138.905 > 37 38 La 0.41022691556045 0.93833023695950 0.81005196399273 138.905 > 37 39 La 0.58666624833934 0.43665357188182 0.07476362260885 138.905 > 39 40 La 0.58666624833934 0.93665357188182 0.07476362260885 138.905 > 39 41 I 0.74727036343530 0.29017674718019 0.54000149910439 126.904 > 41 42 I 0.74727036343530 0.79017674718019 0.54000149910439 126.904 > 41 43 I 0.53193428983949 0.34217760591710 0.29081702593578 126.904 > 43 44 I 0.53193428983949 0.84217760591710 0.29081702593578 126.904 > 43 45 I 0.47727774880389 0.32314084481542 0.96002453033719 126.904 > 45 46 I 0.47727774880389 0.82314084481542 0.96002453033719 126.904 > 45 47 I 0.24727036343530 0.45982325281981 0.54000149910439 126.904 > 47 48 I 0.24727036343530 0.95982325281981 0.54000149910439 126.904 > 47 49 I 0.94382575246854 0.41385312837642 0.60951682100237 126.904 > 49 50 I 0.94382575246854 0.91385312837642 0.60951682100237 126.904 > 49 51 I 0.76164345300952 0.19694572768200 0.82279861107986 126.904 > 51 52 I 0.76164345300952 0.69694572768200 0.82279861107986 126.904 > 51 53 I 0.77031929917421 0.31340667141716 0.07794783075659 126.904 > 53 54 I 0.77031929917421 0.81340667141716 0.07794783075659 126.904 > 53 55 I 0.75272963656470 0.04017674718019 0.04000149910439 126.904 > 55 56 I 0.75272963656470 0.54017674718019 0.04000149910439 126.904 > 55 57 I 0.70167410369704 0.40647950042721 0.80076659372782 126.904 > 57 58 I 0.70167410369704 0.90647950042721 0.80076659372782 126.904 > 57 59 I 0.97727774880389 0.42685915518458 0.96002453033719 126.904 > 59 60 I 0.97727774880389 0.92685915518458 0.96002453033719 126.904 > 59 61 I 0.02272225119611 0.07314084481542 0.46002453033719 126.904 > 61 62 I 0.02272225119611 0.57314084481542 0.46002453033719 126.904 > 61 63 I 0.23835654699048 0.30305427231800 0.32279861107986 126.904 > 63 64 I 0.23835654699048 0.80305427231800 0.32279861107986 126.904 > 63 65 I 0.26164345300952 0.05305427231800 0.82279861107986 126.904 > 65 66 I 0.26164345300952 0.55305427231800 0.82279861107986 126.904 > 65 67 I 0.20167410369704 0.34352049957279 0.80076659372782 126.904 > 67 68 I 0.20167410369704 0.84352049957279 0.80076659372782 126.904 > 67 69 I 0.05617424753146 0.08614687162358 0.10951682100237 126.904 > 69 70 I 0.05617424753146 0.58614687162358 0.10951682100237 126.904 > 69 71 I 0.46806571016051 0.15782239408290 0.79081702593578 126.904 > 71 72 I 0.46806571016051 0.65782239408290 0.79081702593578 126.904 > 71 73 I 0.79832589630296 0.15647950042721 0.30076659372782 126.904 > 73 74 I 0.79832589630296 0.65647950042721 0.30076659372782 126.904 > 73 75 I 0.73835654699048 0.44694572768200 0.32279861107986 126.904 > 75 76 I 0.73835654699048 0.94694572768200 0.32279861107986 126.904 > 75 77 I 0.96806571016051 0.09217760591710 0.79081702593578 126.904 > 77 78 I 0.96806571016051 0.59217760591710 0.79081702593578 126.904 > 77 79 I 0.03193428983949 0.40782239408290 0.29081702593578 126.904 > 79 80 I 0.03193428983949 0.90782239408290 0.29081702593578 126.904 > 79 81 I 0.25272963656470 0.20982325281981 0.04000149910439 126.904 > 81 82 I 0.25272963656470 0.70982325281981 0.04000149910439 126.904 > 81 83 I 0.22968070082579 0.18659332858284 0.57794783075659 126.904 > 83 84 I 0.22968070082579 0.68659332858284 0.57794783075659 126.904 > 83 85 I 0.55617424753146 0.16385312837642 0.10951682100237 126.904 > 85 86 I 0.55617424753146 0.66385312837642 0.10951682100237 126.904 > 85 87 I 0.27031929917421 0.43659332858284 0.07794783075659 126.904 > 87 88 I 0.27031929917421 0.93659332858284 0.07794783075659 126.904 > 87 89 I 0.72968070082579 0.06340667141716 0.57794783075659 126.904 > 89 90 I 0.72968070082579 0.56340667141716 0.57794783075659 126.904 > 89 91 I 0.44382575246854 0.33614687162358 0.60951682100237 126.904 > 91 92 I 0.44382575246854 0.83614687162358 0.60951682100237 126.904 > 91 93 I 0.29832589630296 0.09352049957279 0.30076659372782 126.904 > 93 94 I 0.29832589630296 0.59352049957279 0.30076659372782 126.904 > 93 95 I 0.52272225119611 0.17685915518458 0.46002453033719 126.904 > 95 96 I 0.52272225119611 0.67685915518458 0.46002453033719 126.904 > 95 97 N 0.50405305697490 0.49754917953660 0.68748176924378 14.007 > 97 98 N 0.50405305697490 0.99754917953660 0.68748176924378 14.007 > 97 99 N 0.49623639834513 0.00532668116500 0.43838161488394 14.007 > 99 100 N 0.49623639834513 0.50532668116500 0.43838161488394 14.007 > 99 101 N 0.50376360165487 0.49467331883500 0.93838161488394 14.007 > 101 102 N 0.50376360165487 0.99467331883500 0.93838161488394 14.007 > 101 103 N 0.00376360165487 0.25532668116500 0.93838161488394 14.007 > 103 104 N 0.00376360165487 0.75532668116500 0.93838161488394 14.007 > 103 105 N 0.99623639834513 0.24467331883500 0.43838161488394 14.007 > 105 106 N 0.99623639834513 0.74467331883500 0.43838161488394 14.007 > 105 107 N 0.49594694302510 0.00245082046340 0.18748176924378 14.007 > 107 108 N 0.49594694302510 0.50245082046340 0.18748176924378 14.007 > 107 109 N 0.00405305697490 0.25245082046340 0.68748176924378 14.007 > 109 110 N 0.00405305697490 0.75245082046340 0.68748176924378 14.007 > 109 111 N 0.99594694302510 0.24754917953660 0.18748176924378 14.007 > 111 112 N 0.99594694302510 0.74754917953660 0.18748176924378 14.007 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9281602 0.0000000 0.0000000 0.0000000 5.1659070 0.0000000 0.0000000 0.0000000 5.5741328 -------------------------- Born effective charges -------------------------- 1 Na 1.5010201 -0.0777372 -0.0900983 -0.0424075 1.4208552 0.0625668 -0.0543950 -0.0064324 1.1274171 2 Na 1.5010201 0.0777372 -0.0900983 0.0424075 1.4208552 -0.0625668 -0.0543950 0.0064324 1.1274171 3 Na 1.5010201 0.0777372 0.0900983 0.0424075 1.4208552 0.0625668 0.0543950 -0.0064324 1.1274171 4 Na 1.5010201 -0.0777372 0.0900983 -0.0424075 1.4208552 -0.0625668 0.0543950 0.0064324 1.1274171 5 La 4.0558188 0.3243921 0.0793385 0.4128984 3.4373698 -0.1392794 0.0452757 -0.1373777 4.5010876 6 La 3.9049748 0.4941294 0.0711667 0.5210423 3.6023832 -0.1374532 0.1135780 -0.1210601 4.5135825 7 La 3.9024655 -0.2195959 0.0559417 -0.3631259 3.5487776 0.2018554 0.1099888 0.1885734 4.5814927 8 La 3.9024655 0.2195959 0.0559417 0.3631259 3.5487776 -0.2018554 0.1099888 -0.1885734 4.5814927 9 La 3.8070853 -0.6038884 -0.0357663 -0.6652508 3.6068595 0.1047066 0.0496048 0.0819285 4.4142474 10 La 3.8070853 -0.6038884 0.0357663 -0.6652508 3.6068595 -0.1047066 -0.0496048 -0.0819285 4.4142474 11 La 3.9049748 -0.4941294 -0.0711667 -0.5210423 3.6023832 -0.1374532 -0.1135780 -0.1210601 4.5135825 12 La 4.0558188 0.3243921 -0.0793385 0.4128984 3.4373698 0.1392794 -0.0452757 0.1373777 4.5010876 13 La 3.9024655 0.2195959 -0.0559417 0.3631259 3.5487776 0.2018554 -0.1099888 0.1885734 4.5814927 14 La 4.0558188 -0.3243921 0.0793385 -0.4128984 3.4373698 0.1392794 0.0452757 0.1373777 4.5010876 15 La 3.8070853 0.6038884 0.0357663 0.6652508 3.6068595 0.1047066 -0.0496048 0.0819285 4.4142474 16 La 3.9024655 -0.2195959 -0.0559417 -0.3631259 3.5487776 -0.2018554 -0.1099888 -0.1885734 4.5814927 17 La 4.0558188 -0.3243921 -0.0793385 -0.4128984 3.4373698 -0.1392794 -0.0452757 -0.1373777 4.5010876 18 La 3.9049748 0.4941294 -0.0711667 0.5210423 3.6023832 0.1374532 -0.1135780 0.1210601 4.5135825 19 La 3.8070853 0.6038884 -0.0357663 0.6652508 3.6068595 -0.1047066 0.0496048 -0.0819285 4.4142474 20 La 3.9049748 -0.4941294 0.0711667 -0.5210423 3.6023832 0.1374532 0.1135780 0.1210601 4.5135825 21 I -2.0202802 0.5769765 0.3463308 0.6157087 -1.2351378 -0.0016065 0.2836724 0.0329316 -1.5345149 22 I -1.3547308 -0.1201793 0.0460974 0.1385375 -1.4247522 -0.0007323 0.1277122 -0.0052799 -1.3040148 23 I -1.6045721 -0.1065117 0.1941804 -0.0217247 -1.4333894 -0.0345569 -0.2618244 0.0152043 -1.3079139 24 I -2.0202802 -0.5769765 0.3463308 -0.6157087 -1.2351378 0.0016065 0.2836724 -0.0329316 -1.5345149 25 I -1.5039601 0.2892029 -0.0096076 0.2116478 -1.2741930 -0.0085934 0.1481214 0.0303736 -1.3123265 26 I -1.5656473 -0.2851199 -0.1046231 -0.5139698 -1.2834045 0.0366564 -0.1373392 0.0412023 -1.3357598 27 I -1.7936591 0.8827928 -0.1563751 0.7402698 -1.4017467 0.0391155 -0.1383452 0.0302503 -1.5616617 28 I -2.0202802 -0.5769765 -0.3463308 -0.6157087 -1.2351378 -0.0016065 -0.2836724 0.0329316 -1.5345149 29 I -1.5525918 0.8700653 -0.0209655 0.6579460 -1.5750543 0.0230681 -0.1112734 -0.0017395 -1.3860453 30 I -1.6045721 0.1065117 0.1941804 0.0217247 -1.4333894 0.0345569 -0.2618244 -0.0152043 -1.3079139 31 I -1.6045721 0.1065117 -0.1941804 0.0217247 -1.4333894 -0.0345569 0.2618244 0.0152043 -1.3079139 32 I -1.5656473 -0.2851199 0.1046231 -0.5139698 -1.2834045 -0.0366564 0.1373392 -0.0412023 -1.3357598 33 I -1.5656473 0.2851199 -0.1046231 0.5139698 -1.2834045 -0.0366564 -0.1373392 -0.0412023 -1.3357598 34 I -1.5525918 -0.8700653 -0.0209655 -0.6579460 -1.5750543 -0.0230681 -0.1112734 0.0017395 -1.3860453 35 I -1.5039601 0.2892029 0.0096076 0.2116478 -1.2741930 0.0085934 -0.1481214 -0.0303736 -1.3123265 36 I -1.3547308 -0.1201793 -0.0460974 0.1385375 -1.4247522 0.0007323 -0.1277122 0.0052799 -1.3040148 37 I -1.5525918 -0.8700653 0.0209655 -0.6579460 -1.5750543 0.0230681 0.1112734 -0.0017395 -1.3860453 38 I -1.5656473 0.2851199 0.1046231 0.5139698 -1.2834045 0.0366564 0.1373392 0.0412023 -1.3357598 39 I -1.3547308 0.1201793 -0.0460974 -0.1385375 -1.4247522 -0.0007323 -0.1277122 -0.0052799 -1.3040148 40 I -1.3547308 0.1201793 0.0460974 -0.1385375 -1.4247522 0.0007323 0.1277122 0.0052799 -1.3040148 41 I -2.0202802 0.5769765 -0.3463308 0.6157087 -1.2351378 0.0016065 -0.2836724 -0.0329316 -1.5345149 42 I -1.7936591 0.8827928 0.1563751 0.7402698 -1.4017467 -0.0391155 0.1383452 -0.0302503 -1.5616617 43 I -1.5039601 -0.2892029 0.0096076 -0.2116478 -1.2741930 -0.0085934 -0.1481214 0.0303736 -1.3123265 44 I -1.7936591 -0.8827928 -0.1563751 -0.7402698 -1.4017467 -0.0391155 -0.1383452 -0.0302503 -1.5616617 45 I -1.7936591 -0.8827928 0.1563751 -0.7402698 -1.4017467 0.0391155 0.1383452 0.0302503 -1.5616617 46 I -1.5039601 -0.2892029 -0.0096076 -0.2116478 -1.2741930 0.0085934 0.1481214 -0.0303736 -1.3123265 47 I -1.5525918 0.8700653 0.0209655 0.6579460 -1.5750543 -0.0230681 0.1112734 0.0017395 -1.3860453 48 I -1.6045721 -0.1065117 -0.1941804 -0.0217247 -1.4333894 0.0345569 0.2618244 -0.0152043 -1.3079139 49 N -2.8630597 0.0585540 -0.0209340 0.0400247 -3.0283219 0.2832797 -0.0657736 0.1188500 -4.6766342 50 N -2.9128634 0.0710776 -0.1445778 0.0442161 -2.9602454 0.1079489 -0.2855068 0.0665925 -4.7189562 51 N -2.9128634 0.0710776 0.1445778 0.0442161 -2.9602454 -0.1079489 0.2855068 -0.0665925 -4.7189562 52 N -2.9128634 -0.0710776 0.1445778 -0.0442161 -2.9602454 0.1079489 0.2855068 0.0665925 -4.7189562 53 N -2.9128634 -0.0710776 -0.1445778 -0.0442161 -2.9602454 -0.1079489 -0.2855068 -0.0665925 -4.7189562 54 N -2.8630597 0.0585540 0.0209340 0.0400247 -3.0283219 -0.2832797 0.0657736 -0.1188500 -4.6766342 55 N -2.8630597 -0.0585540 -0.0209340 -0.0400247 -3.0283219 -0.2832797 -0.0657736 -0.1188500 -4.6766342 56 N -2.8630597 -0.0585540 0.0209340 -0.0400247 -3.0283219 0.2832797 0.0657736 0.1188500 -4.6766342 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 11, 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[ 13, 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[ 17, 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[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, 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[ 49, 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[ 51, 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[ 53, 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[ 57, 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[ 97, 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[ 99, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:43:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:43:05]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.968956779999997 0.000000000000000 0.000000000000000 b 0.000000000000000 10.941977949999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.924634709999998 Atomic positions (fractional): 1 Na 0.59256547686483 0.55001936216007 0.75449158568876 22.990 2 Na 0.09256547686483 0.94998063783993 0.75449158568876 22.990 3 Na 0.90743452313517 0.05001936216007 0.25449158568876 22.990 4 Na 0.40743452313517 0.44998063783993 0.25449158568876 22.990 5 La 0.60622738013661 0.09008142695817 0.81553583151551 138.905 6 La 0.08666624833934 0.62669285623635 0.07476362260885 138.905 7 La 0.41079648957032 0.11381071105095 0.05106075012245 138.905 8 La 0.91079648957032 0.38618928894905 0.05106075012245 138.905 9 La 0.91022691556045 0.62333952608100 0.81005196399273 138.905 10 La 0.08977308443955 0.37666047391900 0.31005196399273 138.905 11 La 0.41333375166066 0.12669285623635 0.57476362260885 138.905 12 La 0.39377261986339 0.90991857304183 0.31553583151551 138.905 13 La 0.08920351042968 0.61381071105095 0.55106075012245 138.905 14 La 0.10622738013661 0.40991857304183 0.81553583151551 138.905 15 La 0.58977308443955 0.12333952608100 0.31005196399273 138.905 16 La 0.58920351042968 0.88618928894905 0.55106075012245 138.905 17 La 0.89377261986339 0.59008142695817 0.31553583151551 138.905 18 La 0.91333375166066 0.37330714376365 0.57476362260885 138.905 19 La 0.41022691556045 0.87666047391900 0.81005196399273 138.905 20 La 0.58666624833934 0.87330714376365 0.07476362260885 138.905 21 I 0.74727036343530 0.58035349436038 0.54000149910439 126.904 22 I 0.53193428983949 0.68435521183421 0.29081702593578 126.904 23 I 0.47727774880389 0.64628168963083 0.96002453033719 126.904 24 I 0.24727036343530 0.91964650563962 0.54000149910439 126.904 25 I 0.94382575246854 0.82770625675285 0.60951682100237 126.904 26 I 0.76164345300952 0.39389145536401 0.82279861107986 126.904 27 I 0.77031929917421 0.62681334283433 0.07794783075659 126.904 28 I 0.75272963656470 0.08035349436038 0.04000149910439 126.904 29 I 0.70167410369704 0.81295900085443 0.80076659372782 126.904 30 I 0.97727774880389 0.85371831036917 0.96002453033719 126.904 31 I 0.02272225119611 0.14628168963083 0.46002453033719 126.904 32 I 0.23835654699048 0.60610854463599 0.32279861107986 126.904 33 I 0.26164345300952 0.10610854463599 0.82279861107986 126.904 34 I 0.20167410369704 0.68704099914557 0.80076659372782 126.904 35 I 0.05617424753146 0.17229374324715 0.10951682100237 126.904 36 I 0.46806571016051 0.31564478816579 0.79081702593578 126.904 37 I 0.79832589630296 0.31295900085443 0.30076659372782 126.904 38 I 0.73835654699048 0.89389145536401 0.32279861107986 126.904 39 I 0.96806571016051 0.18435521183421 0.79081702593578 126.904 40 I 0.03193428983949 0.81564478816579 0.29081702593578 126.904 41 I 0.25272963656470 0.41964650563962 0.04000149910439 126.904 42 I 0.22968070082579 0.37318665716567 0.57794783075659 126.904 43 I 0.55617424753146 0.32770625675284 0.10951682100237 126.904 44 I 0.27031929917421 0.87318665716567 0.07794783075659 126.904 45 I 0.72968070082579 0.12681334283433 0.57794783075659 126.904 46 I 0.44382575246854 0.67229374324715 0.60951682100237 126.904 47 I 0.29832589630296 0.18704099914557 0.30076659372782 126.904 48 I 0.52272225119611 0.35371831036917 0.46002453033719 126.904 49 N 0.50405305697490 0.99509835907321 0.68748176924378 14.007 50 N 0.49623639834513 0.01065336233000 0.43838161488394 14.007 51 N 0.50376360165487 0.98934663767000 0.93838161488394 14.007 52 N 0.00376360165487 0.51065336233000 0.93838161488394 14.007 53 N 0.99623639834513 0.48934663767000 0.43838161488394 14.007 54 N 0.49594694302510 0.00490164092679 0.18748176924378 14.007 55 N 0.00405305697490 0.50490164092679 0.68748176924378 14.007 56 N 0.99594694302510 0.49509835907321 0.18748176924378 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.968956779999997 0.000000000000000 0.000000000000000 b 0.000000000000000 21.883955899999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.924634709999998 Atomic positions (fractional): 1 Na 0.59256547686483 0.27500968108004 0.75449158568876 22.990 > 1 2 Na 0.59256547686483 0.77500968108004 0.75449158568876 22.990 > 1 3 Na 0.09256547686483 0.47499031891996 0.75449158568876 22.990 > 3 4 Na 0.09256547686483 0.97499031891996 0.75449158568876 22.990 > 3 5 Na 0.90743452313517 0.02500968108004 0.25449158568876 22.990 > 5 6 Na 0.90743452313517 0.52500968108004 0.25449158568876 22.990 > 5 7 Na 0.40743452313517 0.22499031891996 0.25449158568876 22.990 > 7 8 Na 0.40743452313517 0.72499031891996 0.25449158568876 22.990 > 7 9 La 0.60622738013661 0.04504071347909 0.81553583151551 138.905 > 9 10 La 0.60622738013661 0.54504071347909 0.81553583151551 138.905 > 9 11 La 0.08666624833934 0.31334642811818 0.07476362260885 138.905 > 11 12 La 0.08666624833934 0.81334642811818 0.07476362260885 138.905 > 11 13 La 0.41079648957032 0.05690535552547 0.05106075012245 138.905 > 13 14 La 0.41079648957032 0.55690535552547 0.05106075012245 138.905 > 13 15 La 0.91079648957032 0.19309464447453 0.05106075012245 138.905 > 15 16 La 0.91079648957032 0.69309464447453 0.05106075012245 138.905 > 15 17 La 0.91022691556045 0.31166976304050 0.81005196399273 138.905 > 17 18 La 0.91022691556045 0.81166976304050 0.81005196399273 138.905 > 17 19 La 0.08977308443955 0.18833023695950 0.31005196399273 138.905 > 19 20 La 0.08977308443955 0.68833023695950 0.31005196399273 138.905 > 19 21 La 0.41333375166066 0.06334642811818 0.57476362260885 138.905 > 21 22 La 0.41333375166066 0.56334642811818 0.57476362260885 138.905 > 21 23 La 0.39377261986339 0.45495928652091 0.31553583151551 138.905 > 23 24 La 0.39377261986339 0.95495928652091 0.31553583151551 138.905 > 23 25 La 0.08920351042968 0.30690535552547 0.55106075012245 138.905 > 25 26 La 0.08920351042968 0.80690535552547 0.55106075012245 138.905 > 25 27 La 0.10622738013661 0.20495928652091 0.81553583151551 138.905 > 27 28 La 0.10622738013661 0.70495928652091 0.81553583151551 138.905 > 27 29 La 0.58977308443955 0.06166976304050 0.31005196399273 138.905 > 29 30 La 0.58977308443955 0.56166976304050 0.31005196399273 138.905 > 29 31 La 0.58920351042968 0.44309464447453 0.55106075012245 138.905 > 31 32 La 0.58920351042968 0.94309464447453 0.55106075012245 138.905 > 31 33 La 0.89377261986339 0.29504071347909 0.31553583151551 138.905 > 33 34 La 0.89377261986339 0.79504071347909 0.31553583151551 138.905 > 33 35 La 0.91333375166066 0.18665357188182 0.57476362260885 138.905 > 35 36 La 0.91333375166066 0.68665357188182 0.57476362260885 138.905 > 35 37 La 0.41022691556045 0.43833023695950 0.81005196399273 138.905 > 37 38 La 0.41022691556045 0.93833023695950 0.81005196399273 138.905 > 37 39 La 0.58666624833934 0.43665357188182 0.07476362260885 138.905 > 39 40 La 0.58666624833934 0.93665357188182 0.07476362260885 138.905 > 39 41 I 0.74727036343530 0.29017674718019 0.54000149910439 126.904 > 41 42 I 0.74727036343530 0.79017674718019 0.54000149910439 126.904 > 41 43 I 0.53193428983949 0.34217760591710 0.29081702593578 126.904 > 43 44 I 0.53193428983949 0.84217760591710 0.29081702593578 126.904 > 43 45 I 0.47727774880389 0.32314084481542 0.96002453033719 126.904 > 45 46 I 0.47727774880389 0.82314084481542 0.96002453033719 126.904 > 45 47 I 0.24727036343530 0.45982325281981 0.54000149910439 126.904 > 47 48 I 0.24727036343530 0.95982325281981 0.54000149910439 126.904 > 47 49 I 0.94382575246854 0.41385312837642 0.60951682100237 126.904 > 49 50 I 0.94382575246854 0.91385312837642 0.60951682100237 126.904 > 49 51 I 0.76164345300952 0.19694572768200 0.82279861107986 126.904 > 51 52 I 0.76164345300952 0.69694572768200 0.82279861107986 126.904 > 51 53 I 0.77031929917421 0.31340667141716 0.07794783075659 126.904 > 53 54 I 0.77031929917421 0.81340667141716 0.07794783075659 126.904 > 53 55 I 0.75272963656470 0.04017674718019 0.04000149910439 126.904 > 55 56 I 0.75272963656470 0.54017674718019 0.04000149910439 126.904 > 55 57 I 0.70167410369704 0.40647950042721 0.80076659372782 126.904 > 57 58 I 0.70167410369704 0.90647950042721 0.80076659372782 126.904 > 57 59 I 0.97727774880389 0.42685915518458 0.96002453033719 126.904 > 59 60 I 0.97727774880389 0.92685915518458 0.96002453033719 126.904 > 59 61 I 0.02272225119611 0.07314084481542 0.46002453033719 126.904 > 61 62 I 0.02272225119611 0.57314084481542 0.46002453033719 126.904 > 61 63 I 0.23835654699048 0.30305427231800 0.32279861107986 126.904 > 63 64 I 0.23835654699048 0.80305427231800 0.32279861107986 126.904 > 63 65 I 0.26164345300952 0.05305427231800 0.82279861107986 126.904 > 65 66 I 0.26164345300952 0.55305427231800 0.82279861107986 126.904 > 65 67 I 0.20167410369704 0.34352049957279 0.80076659372782 126.904 > 67 68 I 0.20167410369704 0.84352049957279 0.80076659372782 126.904 > 67 69 I 0.05617424753146 0.08614687162358 0.10951682100237 126.904 > 69 70 I 0.05617424753146 0.58614687162358 0.10951682100237 126.904 > 69 71 I 0.46806571016051 0.15782239408290 0.79081702593578 126.904 > 71 72 I 0.46806571016051 0.65782239408290 0.79081702593578 126.904 > 71 73 I 0.79832589630296 0.15647950042721 0.30076659372782 126.904 > 73 74 I 0.79832589630296 0.65647950042721 0.30076659372782 126.904 > 73 75 I 0.73835654699048 0.44694572768200 0.32279861107986 126.904 > 75 76 I 0.73835654699048 0.94694572768200 0.32279861107986 126.904 > 75 77 I 0.96806571016051 0.09217760591710 0.79081702593578 126.904 > 77 78 I 0.96806571016051 0.59217760591710 0.79081702593578 126.904 > 77 79 I 0.03193428983949 0.40782239408290 0.29081702593578 126.904 > 79 80 I 0.03193428983949 0.90782239408290 0.29081702593578 126.904 > 79 81 I 0.25272963656470 0.20982325281981 0.04000149910439 126.904 > 81 82 I 0.25272963656470 0.70982325281981 0.04000149910439 126.904 > 81 83 I 0.22968070082579 0.18659332858284 0.57794783075659 126.904 > 83 84 I 0.22968070082579 0.68659332858284 0.57794783075659 126.904 > 83 85 I 0.55617424753146 0.16385312837642 0.10951682100237 126.904 > 85 86 I 0.55617424753146 0.66385312837642 0.10951682100237 126.904 > 85 87 I 0.27031929917421 0.43659332858284 0.07794783075659 126.904 > 87 88 I 0.27031929917421 0.93659332858284 0.07794783075659 126.904 > 87 89 I 0.72968070082579 0.06340667141716 0.57794783075659 126.904 > 89 90 I 0.72968070082579 0.56340667141716 0.57794783075659 126.904 > 89 91 I 0.44382575246854 0.33614687162358 0.60951682100237 126.904 > 91 92 I 0.44382575246854 0.83614687162358 0.60951682100237 126.904 > 91 93 I 0.29832589630296 0.09352049957279 0.30076659372782 126.904 > 93 94 I 0.29832589630296 0.59352049957279 0.30076659372782 126.904 > 93 95 I 0.52272225119611 0.17685915518458 0.46002453033719 126.904 > 95 96 I 0.52272225119611 0.67685915518458 0.46002453033719 126.904 > 95 97 N 0.50405305697490 0.49754917953660 0.68748176924378 14.007 > 97 98 N 0.50405305697490 0.99754917953660 0.68748176924378 14.007 > 97 99 N 0.49623639834513 0.00532668116500 0.43838161488394 14.007 > 99 100 N 0.49623639834513 0.50532668116500 0.43838161488394 14.007 > 99 101 N 0.50376360165487 0.49467331883500 0.93838161488394 14.007 > 101 102 N 0.50376360165487 0.99467331883500 0.93838161488394 14.007 > 101 103 N 0.00376360165487 0.25532668116500 0.93838161488394 14.007 > 103 104 N 0.00376360165487 0.75532668116500 0.93838161488394 14.007 > 103 105 N 0.99623639834513 0.24467331883500 0.43838161488394 14.007 > 105 106 N 0.99623639834513 0.74467331883500 0.43838161488394 14.007 > 105 107 N 0.49594694302510 0.00245082046340 0.18748176924378 14.007 > 107 108 N 0.49594694302510 0.50245082046340 0.18748176924378 14.007 > 107 109 N 0.00405305697490 0.25245082046340 0.68748176924378 14.007 > 109 110 N 0.00405305697490 0.75245082046340 0.68748176924378 14.007 > 109 111 N 0.99594694302510 0.24754917953660 0.18748176924378 14.007 > 111 112 N 0.99594694302510 0.74754917953660 0.18748176924378 14.007 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9281602 0.0000000 0.0000000 0.0000000 5.1659070 0.0000000 0.0000000 0.0000000 5.5741328 -------------------------- Born effective charges -------------------------- 1 Na 1.5010201 -0.0777372 -0.0900983 -0.0424075 1.4208552 0.0625668 -0.0543950 -0.0064324 1.1274171 2 Na 1.5010201 0.0777372 -0.0900983 0.0424075 1.4208552 -0.0625668 -0.0543950 0.0064324 1.1274171 3 Na 1.5010201 0.0777372 0.0900983 0.0424075 1.4208552 0.0625668 0.0543950 -0.0064324 1.1274171 4 Na 1.5010201 -0.0777372 0.0900983 -0.0424075 1.4208552 -0.0625668 0.0543950 0.0064324 1.1274171 5 La 4.0558188 0.3243921 0.0793385 0.4128984 3.4373698 -0.1392794 0.0452757 -0.1373777 4.5010876 6 La 3.9049748 0.4941294 0.0711667 0.5210423 3.6023832 -0.1374532 0.1135780 -0.1210601 4.5135825 7 La 3.9024655 -0.2195959 0.0559417 -0.3631259 3.5487776 0.2018554 0.1099888 0.1885734 4.5814927 8 La 3.9024655 0.2195959 0.0559417 0.3631259 3.5487776 -0.2018554 0.1099888 -0.1885734 4.5814927 9 La 3.8070853 -0.6038884 -0.0357663 -0.6652508 3.6068595 0.1047066 0.0496048 0.0819285 4.4142474 10 La 3.8070853 -0.6038884 0.0357663 -0.6652508 3.6068595 -0.1047066 -0.0496048 -0.0819285 4.4142474 11 La 3.9049748 -0.4941294 -0.0711667 -0.5210423 3.6023832 -0.1374532 -0.1135780 -0.1210601 4.5135825 12 La 4.0558188 0.3243921 -0.0793385 0.4128984 3.4373698 0.1392794 -0.0452757 0.1373777 4.5010876 13 La 3.9024655 0.2195959 -0.0559417 0.3631259 3.5487776 0.2018554 -0.1099888 0.1885734 4.5814927 14 La 4.0558188 -0.3243921 0.0793385 -0.4128984 3.4373698 0.1392794 0.0452757 0.1373777 4.5010876 15 La 3.8070853 0.6038884 0.0357663 0.6652508 3.6068595 0.1047066 -0.0496048 0.0819285 4.4142474 16 La 3.9024655 -0.2195959 -0.0559417 -0.3631259 3.5487776 -0.2018554 -0.1099888 -0.1885734 4.5814927 17 La 4.0558188 -0.3243921 -0.0793385 -0.4128984 3.4373698 -0.1392794 -0.0452757 -0.1373777 4.5010876 18 La 3.9049748 0.4941294 -0.0711667 0.5210423 3.6023832 0.1374532 -0.1135780 0.1210601 4.5135825 19 La 3.8070853 0.6038884 -0.0357663 0.6652508 3.6068595 -0.1047066 0.0496048 -0.0819285 4.4142474 20 La 3.9049748 -0.4941294 0.0711667 -0.5210423 3.6023832 0.1374532 0.1135780 0.1210601 4.5135825 21 I -2.0202802 0.5769765 0.3463308 0.6157087 -1.2351378 -0.0016065 0.2836724 0.0329316 -1.5345149 22 I -1.3547308 -0.1201793 0.0460974 0.1385375 -1.4247522 -0.0007323 0.1277122 -0.0052799 -1.3040148 23 I -1.6045721 -0.1065117 0.1941804 -0.0217247 -1.4333894 -0.0345569 -0.2618244 0.0152043 -1.3079139 24 I -2.0202802 -0.5769765 0.3463308 -0.6157087 -1.2351378 0.0016065 0.2836724 -0.0329316 -1.5345149 25 I -1.5039601 0.2892029 -0.0096076 0.2116478 -1.2741930 -0.0085934 0.1481214 0.0303736 -1.3123265 26 I -1.5656473 -0.2851199 -0.1046231 -0.5139698 -1.2834045 0.0366564 -0.1373392 0.0412023 -1.3357598 27 I -1.7936591 0.8827928 -0.1563751 0.7402698 -1.4017467 0.0391155 -0.1383452 0.0302503 -1.5616617 28 I -2.0202802 -0.5769765 -0.3463308 -0.6157087 -1.2351378 -0.0016065 -0.2836724 0.0329316 -1.5345149 29 I -1.5525918 0.8700653 -0.0209655 0.6579460 -1.5750543 0.0230681 -0.1112734 -0.0017395 -1.3860453 30 I -1.6045721 0.1065117 0.1941804 0.0217247 -1.4333894 0.0345569 -0.2618244 -0.0152043 -1.3079139 31 I -1.6045721 0.1065117 -0.1941804 0.0217247 -1.4333894 -0.0345569 0.2618244 0.0152043 -1.3079139 32 I -1.5656473 -0.2851199 0.1046231 -0.5139698 -1.2834045 -0.0366564 0.1373392 -0.0412023 -1.3357598 33 I -1.5656473 0.2851199 -0.1046231 0.5139698 -1.2834045 -0.0366564 -0.1373392 -0.0412023 -1.3357598 34 I -1.5525918 -0.8700653 -0.0209655 -0.6579460 -1.5750543 -0.0230681 -0.1112734 0.0017395 -1.3860453 35 I -1.5039601 0.2892029 0.0096076 0.2116478 -1.2741930 0.0085934 -0.1481214 -0.0303736 -1.3123265 36 I -1.3547308 -0.1201793 -0.0460974 0.1385375 -1.4247522 0.0007323 -0.1277122 0.0052799 -1.3040148 37 I -1.5525918 -0.8700653 0.0209655 -0.6579460 -1.5750543 0.0230681 0.1112734 -0.0017395 -1.3860453 38 I -1.5656473 0.2851199 0.1046231 0.5139698 -1.2834045 0.0366564 0.1373392 0.0412023 -1.3357598 39 I -1.3547308 0.1201793 -0.0460974 -0.1385375 -1.4247522 -0.0007323 -0.1277122 -0.0052799 -1.3040148 40 I -1.3547308 0.1201793 0.0460974 -0.1385375 -1.4247522 0.0007323 0.1277122 0.0052799 -1.3040148 41 I -2.0202802 0.5769765 -0.3463308 0.6157087 -1.2351378 0.0016065 -0.2836724 -0.0329316 -1.5345149 42 I -1.7936591 0.8827928 0.1563751 0.7402698 -1.4017467 -0.0391155 0.1383452 -0.0302503 -1.5616617 43 I -1.5039601 -0.2892029 0.0096076 -0.2116478 -1.2741930 -0.0085934 -0.1481214 0.0303736 -1.3123265 44 I -1.7936591 -0.8827928 -0.1563751 -0.7402698 -1.4017467 -0.0391155 -0.1383452 -0.0302503 -1.5616617 45 I -1.7936591 -0.8827928 0.1563751 -0.7402698 -1.4017467 0.0391155 0.1383452 0.0302503 -1.5616617 46 I -1.5039601 -0.2892029 -0.0096076 -0.2116478 -1.2741930 0.0085934 0.1481214 -0.0303736 -1.3123265 47 I -1.5525918 0.8700653 0.0209655 0.6579460 -1.5750543 -0.0230681 0.1112734 0.0017395 -1.3860453 48 I -1.6045721 -0.1065117 -0.1941804 -0.0217247 -1.4333894 0.0345569 0.2618244 -0.0152043 -1.3079139 49 N -2.8630597 0.0585540 -0.0209340 0.0400247 -3.0283219 0.2832797 -0.0657736 0.1188500 -4.6766342 50 N -2.9128634 0.0710776 -0.1445778 0.0442161 -2.9602454 0.1079489 -0.2855068 0.0665925 -4.7189562 51 N -2.9128634 0.0710776 0.1445778 0.0442161 -2.9602454 -0.1079489 0.2855068 -0.0665925 -4.7189562 52 N -2.9128634 -0.0710776 0.1445778 -0.0442161 -2.9602454 0.1079489 0.2855068 0.0665925 -4.7189562 53 N -2.9128634 -0.0710776 -0.1445778 -0.0442161 -2.9602454 -0.1079489 -0.2855068 -0.0665925 -4.7189562 54 N -2.8630597 0.0585540 0.0209340 0.0400247 -3.0283219 -0.2832797 0.0657736 -0.1188500 -4.6766342 55 N -2.8630597 -0.0585540 -0.0209340 -0.0400247 -3.0283219 -0.2832797 -0.0657736 -0.1188500 -4.6766342 56 N -2.8630597 -0.0585540 0.0209340 -0.0400247 -3.0283219 0.2832797 0.0657736 0.1188500 -4.6766342 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 4 ] 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: 0.34, Number of G-points: 291, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.383 ( 0.000 0.000 0.000) 0.000 0.440 ( 0.000 0.000 -0.000) 0.000 0.603 ( 0.000 0.000 -0.000) 0.000 0.688 ( 0.000 0.000 -0.000) 0.000 0.756 ( 0.000 0.000 -0.000) 0.000 0.788 ( 0.000 0.000 0.000) 0.000 0.795 ( 0.000 0.000 -0.000) 0.000 0.852 ( 0.000 0.000 -0.000) 0.000 0.951 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 -0.000) 0.000 1.080 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 -0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 -0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 -0.000) 0.000 1.486 ( 0.000 0.000 -0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 -0.000) 0.000 1.550 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 -0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 -0.000) 0.000 1.800 ( 0.000 0.000 -0.000) 0.000 1.804 ( 0.000 0.000 -0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 -0.000) 0.000 1.899 ( 0.000 0.000 -0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 -0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 -0.000) 0.000 2.017 ( 0.000 0.000 -0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 -0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 -0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 -0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 -0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 -0.000) 0.000 2.444 ( 0.000 0.000 -0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 -0.000) 0.000 2.503 ( 0.000 0.000 -0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 -0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 -0.000) 0.000 2.651 ( 0.000 0.000 -0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 -0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 -0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 -0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 -0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 -0.000) 0.000 3.272 ( 0.000 0.000 -0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 -0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 -0.000) 0.000 3.890 ( 0.000 0.000 -0.000) 0.000 3.909 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 -0.000) 0.000 3.964 ( 0.000 0.000 -0.000) 0.000 4.021 ( 0.000 0.000 -0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 -0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 -0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 -0.000) 0.000 5.070 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 -0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 -0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 5.778 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 9.962 ( 0.000 0.000 0.000) 0.000 9.973 ( 0.000 0.000 -0.000) 0.000 10.011 ( 0.000 0.000 0.000) 0.000 10.013 ( 0.000 0.000 0.000) 0.000 10.059 ( 0.000 0.000 0.000) 0.000 10.065 ( 0.000 0.000 0.000) 0.000 10.535 ( 0.000 0.000 -0.000) 0.000 10.548 ( 0.000 0.000 0.000) 0.000 10.779 ( 0.000 0.000 0.000) 0.000 10.819 ( 0.000 0.000 -0.000) 0.000 13.358 ( 0.000 0.000 0.000) 0.000 13.479 ( 0.000 0.000 0.000) 0.000 13.535 ( 0.000 0.000 -0.000) 0.000 13.616 ( 0.000 0.000 0.000) 0.000 13.870 ( 0.000 0.000 0.000) 0.000 14.085 ( 0.000 0.000 -0.000) 0.000 14.318 ( 0.000 0.000 -0.000) 0.000 14.769 ( 0.000 0.000 0.000) 0.000 15.029 ( 0.000 0.000 0.000) 0.000 15.246 ( 0.000 0.000 0.000) 0.000 15.429 ( 0.000 0.000 0.000) 0.000 15.461 ( 0.000 0.000 0.000) 0.000 16.888 ( 0.000 0.000 0.000) 0.000 16.941 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 12.013 0.000 0.000) 12.013 0.233 ( 12.442 0.000 0.000) 12.442 0.360 ( 19.125 0.000 0.000) 19.125 0.402 ( 1.960 0.000 0.000) 1.960 0.444 ( 0.466 0.000 0.000) 0.466 0.598 ( -2.731 0.000 0.000) 2.731 0.672 ( -7.992 0.000 0.000) 7.992 0.701 ( 1.746 0.000 0.000) 1.746 0.755 ( -3.127 0.000 0.000) 3.127 0.757 ( -1.562 0.000 0.000) 1.562 0.861 ( -4.943 0.000 0.000) 4.943 0.908 ( 0.822 0.000 0.000) 0.822 0.960 ( 0.011 0.000 0.000) 0.011 0.971 ( -9.083 0.000 0.000) 9.083 0.996 ( -0.198 0.000 0.000) 0.198 1.058 ( -0.338 0.000 0.000) 0.338 1.160 ( 1.236 0.000 0.000) 1.236 1.172 ( 0.431 0.000 0.000) 0.431 1.186 ( 1.668 0.000 0.000) 1.668 1.214 ( 4.861 0.000 0.000) 4.861 1.225 ( -0.201 0.000 0.000) 0.201 1.273 ( 2.641 0.000 0.000) 2.641 1.284 ( 1.156 0.000 0.000) 1.156 1.315 ( 0.131 0.000 0.000) 0.131 1.372 ( -2.960 0.000 0.000) 2.960 1.404 ( 2.966 0.000 0.000) 2.966 1.448 ( -2.792 0.000 0.000) 2.792 1.451 ( -0.592 0.000 0.000) 0.592 1.484 ( -1.955 0.000 0.000) 1.955 1.490 ( 0.823 0.000 0.000) 0.823 1.516 ( 0.025 0.000 0.000) 0.025 1.535 ( -2.694 0.000 0.000) 2.694 1.573 ( 5.365 0.000 0.000) 5.365 1.589 ( -1.090 0.000 0.000) 1.090 1.630 ( -1.244 0.000 0.000) 1.244 1.686 ( 0.168 0.000 0.000) 0.168 1.695 ( -1.063 0.000 0.000) 1.063 1.715 ( -0.020 0.000 0.000) 0.020 1.755 ( -1.459 0.000 0.000) 1.459 1.770 ( -2.051 0.000 0.000) 2.051 1.815 ( -0.680 0.000 0.000) 0.680 1.829 ( -1.597 0.000 0.000) 1.597 1.856 ( -0.046 0.000 0.000) 0.046 1.878 ( 1.013 0.000 0.000) 1.013 1.880 ( 1.613 0.000 0.000) 1.613 1.891 ( 0.755 0.000 0.000) 0.755 1.926 ( -2.060 0.000 0.000) 2.060 1.935 ( 1.943 0.000 0.000) 1.943 1.961 ( 1.151 0.000 0.000) 1.151 1.985 ( 0.549 0.000 0.000) 0.549 2.020 ( -1.230 0.000 0.000) 1.230 2.021 ( -1.052 0.000 0.000) 1.052 2.063 ( 5.231 0.000 0.000) 5.231 2.069 ( -0.114 0.000 0.000) 0.114 2.078 ( -0.906 0.000 0.000) 0.906 2.099 ( 2.344 0.000 0.000) 2.344 2.101 ( 0.775 0.000 0.000) 0.775 2.123 ( 1.651 0.000 0.000) 1.651 2.199 ( -1.612 0.000 0.000) 1.612 2.215 ( 0.615 0.000 0.000) 0.615 2.238 ( -1.561 0.000 0.000) 1.561 2.255 ( -1.256 0.000 0.000) 1.256 2.273 ( -1.223 0.000 0.000) 1.223 2.297 ( -0.090 0.000 0.000) 0.090 2.305 ( -0.968 0.000 0.000) 0.968 2.325 ( -0.911 0.000 0.000) 0.911 2.360 ( 0.128 0.000 0.000) 0.128 2.377 ( 1.162 0.000 0.000) 1.162 2.416 ( 0.546 0.000 0.000) 0.546 2.420 ( -0.344 0.000 0.000) 0.344 2.437 ( -1.606 0.000 0.000) 1.606 2.439 ( 0.597 0.000 0.000) 0.597 2.483 ( -0.590 0.000 0.000) 0.590 2.492 ( -1.115 0.000 0.000) 1.115 2.545 ( -0.021 0.000 0.000) 0.021 2.572 ( -1.275 0.000 0.000) 1.275 2.584 ( 1.763 0.000 0.000) 1.763 2.604 ( 0.884 0.000 0.000) 0.884 2.629 ( 1.016 0.000 0.000) 1.016 2.644 ( -0.649 0.000 0.000) 0.649 2.648 ( 1.057 0.000 0.000) 1.057 2.668 ( -0.934 0.000 0.000) 0.934 2.674 ( 1.157 0.000 0.000) 1.157 2.694 ( -0.874 0.000 0.000) 0.874 2.719 ( 0.036 0.000 0.000) 0.036 2.755 ( 0.850 0.000 0.000) 0.850 2.769 ( -0.592 0.000 0.000) 0.592 2.789 ( -0.058 0.000 0.000) 0.058 2.903 ( 0.550 0.000 0.000) 0.550 2.918 ( 0.988 0.000 0.000) 0.988 2.925 ( -1.592 0.000 0.000) 1.592 2.970 ( 2.730 0.000 0.000) 2.730 2.975 ( -0.209 0.000 0.000) 0.209 3.025 ( -0.044 0.000 0.000) 0.044 3.029 ( 0.003 0.000 0.000) 0.003 3.087 ( -2.559 0.000 0.000) 2.559 3.163 ( 0.198 0.000 0.000) 0.198 3.166 ( -0.022 0.000 0.000) 0.022 3.169 ( 0.130 0.000 0.000) 0.130 3.179 ( -0.391 0.000 0.000) 0.391 3.274 ( 1.001 0.000 0.000) 1.001 3.288 ( 1.497 0.000 0.000) 1.497 3.325 ( -1.057 0.000 0.000) 1.057 3.329 ( -0.753 0.000 0.000) 0.753 3.340 ( 0.963 0.000 0.000) 0.963 3.364 ( -0.084 0.000 0.000) 0.084 3.414 ( -0.531 0.000 0.000) 0.531 3.416 ( -0.238 0.000 0.000) 0.238 3.452 ( 1.285 0.000 0.000) 1.285 3.503 ( 5.206 0.000 0.000) 5.206 3.548 ( -2.799 0.000 0.000) 2.799 3.707 ( -4.060 0.000 0.000) 4.060 3.791 ( 0.814 0.000 0.000) 0.814 3.816 ( -0.316 0.000 0.000) 0.316 3.901 ( 0.059 0.000 0.000) 0.059 3.908 ( -0.157 0.000 0.000) 0.157 3.964 ( 1.267 0.000 0.000) 1.267 3.971 ( 0.748 0.000 0.000) 0.748 4.072 ( 0.364 0.000 0.000) 0.364 4.091 ( -1.728 0.000 0.000) 1.728 4.093 ( -2.190 0.000 0.000) 2.190 4.103 ( -1.532 0.000 0.000) 1.532 4.231 ( 0.796 0.000 0.000) 0.796 4.328 ( -3.817 0.000 0.000) 3.817 4.359 ( 0.998 0.000 0.000) 0.998 4.373 ( 0.661 0.000 0.000) 0.661 4.419 ( 5.516 0.000 0.000) 5.516 4.452 ( 1.764 0.000 0.000) 1.764 4.458 ( 2.608 0.000 0.000) 2.608 4.547 ( -0.857 0.000 0.000) 0.857 4.566 ( -1.329 0.000 0.000) 1.329 4.637 ( -4.039 0.000 0.000) 4.039 5.074 ( 0.469 0.000 0.000) 0.469 5.096 ( -0.485 0.000 0.000) 0.485 5.436 ( 2.716 0.000 0.000) 2.716 5.483 ( 2.824 0.000 0.000) 2.824 5.544 ( -2.065 0.000 0.000) 2.065 5.604 ( -2.586 0.000 0.000) 2.586 5.764 ( 0.016 0.000 0.000) 0.016 5.775 ( -0.355 0.000 0.000) 0.355 5.797 ( 2.013 0.000 0.000) 2.013 5.896 ( -2.964 0.000 0.000) 2.964 6.038 ( 2.420 0.000 0.000) 2.420 6.104 ( -0.996 0.000 0.000) 0.996 9.959 ( -0.206 0.000 0.000) 0.206 9.966 ( -0.552 0.000 0.000) 0.552 10.015 ( 0.296 0.000 0.000) 0.296 10.016 ( 0.219 0.000 0.000) 0.219 10.059 ( 0.035 0.000 0.000) 0.035 10.063 ( -0.162 0.000 0.000) 0.162 10.538 ( 0.291 0.000 0.000) 0.291 10.547 ( -0.103 0.000 0.000) 0.103 10.787 ( 0.776 0.000 0.000) 0.776 10.815 ( -0.444 0.000 0.000) 0.444 13.385 ( 2.763 0.000 0.000) 2.763 13.497 ( 1.987 0.000 0.000) 1.987 13.509 ( -2.715 0.000 0.000) 2.715 13.593 ( -2.282 0.000 0.000) 2.282 13.936 ( 6.903 0.000 0.000) 6.903 14.243 ( -6.624 0.000 0.000) 6.624 14.793 ( 2.461 0.000 0.000) 2.461 14.891 ( -1.837 0.000 0.000) 1.837 15.061 ( 3.464 0.000 0.000) 3.464 15.231 ( -4.035 0.000 0.000) 4.035 15.453 ( 2.580 0.000 0.000) 2.580 15.582 ( -3.144 0.000 0.000) 3.144 16.896 ( 0.830 0.000 0.000) 0.830 16.933 ( -0.829 0.000 0.000) 0.829 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -0.632 0.000 0.000) 0.632 0.374 ( 0.632 0.000 0.000) 0.632 0.461 ( -3.039 0.000 0.000) 3.039 0.461 ( 3.039 0.000 0.000) 3.039 0.525 ( -3.845 0.000 0.000) 3.845 0.525 ( 3.845 0.000 0.000) 3.845 0.649 ( -10.707 0.000 0.000) 10.707 0.649 ( 10.707 0.000 0.000) 10.707 0.781 ( -7.713 0.000 0.000) 7.713 0.781 ( 7.713 0.000 0.000) 7.713 0.781 ( -4.523 0.000 0.000) 4.523 0.781 ( 4.523 0.000 0.000) 4.523 0.935 ( -1.758 0.000 0.000) 1.758 0.935 ( 1.758 0.000 0.000) 1.758 1.024 ( -2.539 0.000 0.000) 2.539 1.024 ( 2.539 0.000 0.000) 2.539 1.175 ( -0.341 0.000 0.000) 0.341 1.175 ( 0.341 0.000 0.000) 0.341 1.212 ( -1.123 0.000 0.000) 1.123 1.212 ( 1.123 0.000 0.000) 1.123 1.294 ( -2.986 0.000 0.000) 2.986 1.294 ( 2.986 0.000 0.000) 2.986 1.305 ( -0.559 0.000 0.000) 0.559 1.305 ( 0.559 0.000 0.000) 0.559 1.374 ( -4.000 0.000 0.000) 4.000 1.374 ( 4.000 0.000 0.000) 4.000 1.456 ( -1.129 0.000 0.000) 1.129 1.456 ( 1.129 0.000 0.000) 1.129 1.469 ( -3.983 0.000 0.000) 3.983 1.469 ( 3.983 0.000 0.000) 3.983 1.508 ( -1.068 0.000 0.000) 1.068 1.508 ( 1.068 0.000 0.000) 1.068 1.587 ( -1.073 0.000 0.000) 1.073 1.587 ( 1.073 0.000 0.000) 1.073 1.668 ( -2.474 0.000 0.000) 2.474 1.668 ( 2.474 0.000 0.000) 2.474 1.711 ( -2.988 0.000 0.000) 2.988 1.711 ( 2.988 0.000 0.000) 2.988 1.735 ( -1.893 0.000 0.000) 1.893 1.735 ( 1.893 0.000 0.000) 1.893 1.810 ( -0.402 0.000 0.000) 0.402 1.810 ( 0.402 0.000 0.000) 0.402 1.864 ( -0.941 0.000 0.000) 0.941 1.864 ( 0.941 0.000 0.000) 0.941 1.892 ( -0.572 0.000 0.000) 0.572 1.892 ( 0.572 0.000 0.000) 0.572 1.948 ( -1.484 0.000 0.000) 1.484 1.948 ( 1.484 0.000 0.000) 1.484 1.979 ( -1.594 0.000 0.000) 1.594 1.979 ( 1.594 0.000 0.000) 1.594 2.013 ( -0.121 0.000 0.000) 0.121 2.013 ( 0.121 0.000 0.000) 0.121 2.055 ( -0.230 0.000 0.000) 0.230 2.055 ( 0.230 0.000 0.000) 0.230 2.120 ( -0.888 0.000 0.000) 0.888 2.120 ( 0.888 0.000 0.000) 0.888 2.135 ( -1.476 0.000 0.000) 1.476 2.135 ( 1.476 0.000 0.000) 1.476 2.200 ( -1.914 0.000 0.000) 1.914 2.200 ( 1.914 0.000 0.000) 1.914 2.231 ( -0.629 0.000 0.000) 0.629 2.231 ( 0.629 0.000 0.000) 0.629 2.265 ( -1.329 0.000 0.000) 1.329 2.265 ( 1.329 0.000 0.000) 1.329 2.317 ( -0.452 0.000 0.000) 0.452 2.317 ( 0.452 0.000 0.000) 0.452 2.381 ( -1.968 0.000 0.000) 1.968 2.381 ( 1.968 0.000 0.000) 1.968 2.402 ( -1.061 0.000 0.000) 1.061 2.402 ( 1.061 0.000 0.000) 1.061 2.447 ( -0.455 0.000 0.000) 0.455 2.447 ( 0.455 0.000 0.000) 0.455 2.472 ( -0.227 0.000 0.000) 0.227 2.472 ( 0.227 0.000 0.000) 0.227 2.554 ( -0.847 0.000 0.000) 0.847 2.554 ( 0.847 0.000 0.000) 0.847 2.617 ( -1.688 0.000 0.000) 1.688 2.617 ( 1.688 0.000 0.000) 1.688 2.631 ( -1.648 0.000 0.000) 1.648 2.631 ( 1.648 0.000 0.000) 1.648 2.663 ( -0.104 0.000 0.000) 0.104 2.663 ( 0.104 0.000 0.000) 0.104 2.679 ( -0.373 0.000 0.000) 0.373 2.679 ( 0.373 0.000 0.000) 0.373 2.740 ( -1.875 0.000 0.000) 1.875 2.740 ( 1.875 0.000 0.000) 1.875 2.778 ( -1.094 0.000 0.000) 1.094 2.778 ( 1.094 0.000 0.000) 1.094 2.905 ( -0.442 0.000 0.000) 0.442 2.905 ( 0.442 0.000 0.000) 0.442 2.955 ( -1.953 0.000 0.000) 1.953 2.955 ( 1.953 0.000 0.000) 1.953 3.026 ( -1.056 0.000 0.000) 1.056 3.026 ( 1.056 0.000 0.000) 1.056 3.029 ( -2.686 0.000 0.000) 2.686 3.029 ( 2.686 0.000 0.000) 2.686 3.166 ( -0.078 0.000 0.000) 0.078 3.166 ( 0.078 0.000 0.000) 0.078 3.173 ( -0.298 0.000 0.000) 0.298 3.173 ( 0.298 0.000 0.000) 0.298 3.299 ( -1.627 0.000 0.000) 1.627 3.299 ( 1.627 0.000 0.000) 1.627 3.313 ( -1.164 0.000 0.000) 1.164 3.313 ( 1.164 0.000 0.000) 1.164 3.357 ( -0.738 0.000 0.000) 0.738 3.357 ( 0.738 0.000 0.000) 0.738 3.411 ( -0.188 0.000 0.000) 0.188 3.411 ( 0.188 0.000 0.000) 0.188 3.491 ( -3.039 0.000 0.000) 3.039 3.491 ( 3.039 0.000 0.000) 3.039 3.611 ( -6.260 0.000 0.000) 6.260 3.611 ( 6.260 0.000 0.000) 6.260 3.806 ( -0.773 0.000 0.000) 0.773 3.806 ( 0.773 0.000 0.000) 0.773 3.904 ( -0.252 0.000 0.000) 0.252 3.904 ( 0.252 0.000 0.000) 0.252 3.982 ( -0.106 0.000 0.000) 0.106 3.982 ( 0.106 0.000 0.000) 0.106 4.067 ( -0.052 0.000 0.000) 0.052 4.067 ( 0.052 0.000 0.000) 0.052 4.082 ( -0.768 0.000 0.000) 0.768 4.082 ( 0.768 0.000 0.000) 0.768 4.264 ( -2.947 0.000 0.000) 2.947 4.264 ( 2.947 0.000 0.000) 2.947 4.373 ( -0.464 0.000 0.000) 0.464 4.373 ( 0.464 0.000 0.000) 0.464 4.481 ( -0.698 0.000 0.000) 0.698 4.481 ( 0.698 0.000 0.000) 0.698 4.532 ( -4.484 0.000 0.000) 4.484 4.532 ( 4.484 0.000 0.000) 4.484 4.547 ( -3.106 0.000 0.000) 3.106 4.547 ( 3.106 0.000 0.000) 3.106 5.085 ( -0.681 0.000 0.000) 0.681 5.085 ( 0.681 0.000 0.000) 0.681 5.494 ( -3.344 0.000 0.000) 3.344 5.494 ( 3.344 0.000 0.000) 3.344 5.545 ( -3.727 0.000 0.000) 3.727 5.545 ( 3.727 0.000 0.000) 3.727 5.768 ( -0.339 0.000 0.000) 0.339 5.768 ( 0.339 0.000 0.000) 0.339 5.842 ( -2.891 0.000 0.000) 2.891 5.842 ( 2.891 0.000 0.000) 2.891 6.078 ( -1.904 0.000 0.000) 1.904 6.078 ( 1.904 0.000 0.000) 1.904 9.959 ( -0.198 0.000 0.000) 0.198 9.959 ( 0.198 0.000 0.000) 0.198 10.018 ( -0.016 0.000 0.000) 0.016 10.018 ( 0.016 0.000 0.000) 0.016 10.061 ( -0.133 0.000 0.000) 0.133 10.061 ( 0.133 0.000 0.000) 0.133 10.544 ( -0.283 0.000 0.000) 0.283 10.544 ( 0.283 0.000 0.000) 0.283 10.803 ( -0.870 0.000 0.000) 0.870 10.803 ( 0.870 0.000 0.000) 0.870 13.447 ( -3.854 0.000 0.000) 3.854 13.447 ( 3.854 0.000 0.000) 3.854 13.544 ( -2.956 0.000 0.000) 2.956 13.544 ( 2.956 0.000 0.000) 2.956 14.091 ( -9.497 0.000 0.000) 9.497 14.091 ( 9.497 0.000 0.000) 9.497 14.846 ( -3.073 0.000 0.000) 3.073 14.846 ( 3.073 0.000 0.000) 3.073 15.143 ( -5.258 0.000 0.000) 5.258 15.143 ( 5.258 0.000 0.000) 5.258 15.514 ( -4.003 0.000 0.000) 4.003 15.514 ( 4.003 0.000 0.000) 4.003 16.915 ( -1.174 0.000 0.000) 1.174 16.915 ( 1.174 0.000 0.000) 1.174 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 0.000 11.734 0.000) 11.734 0.252 ( 0.000 13.011 0.000) 13.011 0.381 ( 0.000 18.096 0.000) 18.096 0.436 ( 0.000 5.159 0.000) 5.159 0.492 ( 0.000 6.077 0.000) 6.077 0.652 ( 0.000 3.597 0.000) 3.597 0.665 ( 0.000 -2.803 0.000) 2.803 0.751 ( 0.000 -1.016 0.000) 1.016 0.783 ( 0.000 0.173 0.000) 0.173 0.828 ( 0.000 2.373 0.000) 2.373 0.856 ( 0.000 0.552 0.000) 0.552 0.913 ( 0.000 -4.441 0.000) 4.441 0.963 ( 0.000 -1.202 0.000) 1.202 0.981 ( 0.000 -1.673 0.000) 1.673 1.036 ( 0.000 0.840 0.000) 0.840 1.070 ( 0.000 -0.662 0.000) 0.662 1.126 ( 0.000 -0.529 0.000) 0.529 1.153 ( 0.000 0.916 0.000) 0.916 1.182 ( 0.000 -0.769 0.000) 0.769 1.182 ( 0.000 0.454 0.000) 0.454 1.222 ( 0.000 2.764 0.000) 2.764 1.251 ( 0.000 -0.461 0.000) 0.461 1.254 ( 0.000 -1.285 0.000) 1.285 1.301 ( 0.000 -1.378 0.000) 1.378 1.375 ( 0.000 -4.654 0.000) 4.654 1.380 ( 0.000 0.346 0.000) 0.346 1.437 ( 0.000 -2.809 0.000) 2.809 1.455 ( 0.000 -0.818 0.000) 0.818 1.456 ( 0.000 -0.850 0.000) 0.850 1.507 ( 0.000 1.400 0.000) 1.400 1.516 ( 0.000 -1.303 0.000) 1.303 1.537 ( 0.000 2.790 0.000) 2.790 1.543 ( 0.000 0.322 0.000) 0.322 1.599 ( 0.000 -0.240 0.000) 0.240 1.659 ( 0.000 -2.607 0.000) 2.607 1.671 ( 0.000 1.874 0.000) 1.874 1.690 ( 0.000 -1.973 0.000) 1.973 1.721 ( 0.000 0.050 0.000) 0.050 1.734 ( 0.000 -2.420 0.000) 2.420 1.801 ( 0.000 -0.357 0.000) 0.357 1.804 ( 0.000 -0.539 0.000) 0.539 1.845 ( 0.000 -1.216 0.000) 1.216 1.848 ( 0.000 -1.108 0.000) 1.108 1.854 ( 0.000 -0.442 0.000) 0.442 1.892 ( 0.000 -0.570 0.000) 0.570 1.898 ( 0.000 1.368 0.000) 1.368 1.922 ( 0.000 2.077 0.000) 2.077 1.931 ( 0.000 1.782 0.000) 1.782 1.954 ( 0.000 -0.241 0.000) 0.241 2.000 ( 0.000 -0.828 0.000) 0.828 2.005 ( 0.000 0.308 0.000) 0.308 2.025 ( 0.000 -0.147 0.000) 0.147 2.043 ( 0.000 0.953 0.000) 0.953 2.058 ( 0.000 -1.719 0.000) 1.719 2.063 ( 0.000 1.409 0.000) 1.409 2.100 ( 0.000 -0.149 0.000) 0.149 2.109 ( 0.000 1.225 0.000) 1.225 2.111 ( 0.000 1.110 0.000) 1.110 2.200 ( 0.000 -2.112 0.000) 2.112 2.214 ( 0.000 0.637 0.000) 0.637 2.233 ( 0.000 -1.957 0.000) 1.957 2.240 ( 0.000 -1.429 0.000) 1.429 2.271 ( 0.000 0.200 0.000) 0.200 2.304 ( 0.000 -1.387 0.000) 1.387 2.310 ( 0.000 2.390 0.000) 2.390 2.332 ( 0.000 -0.451 0.000) 0.451 2.354 ( 0.000 -2.386 0.000) 2.386 2.384 ( 0.000 -0.995 0.000) 0.995 2.386 ( 0.000 2.115 0.000) 2.115 2.427 ( 0.000 0.538 0.000) 0.538 2.442 ( 0.000 -1.726 0.000) 1.726 2.475 ( 0.000 -0.865 0.000) 0.865 2.478 ( 0.000 2.244 0.000) 2.244 2.483 ( 0.000 2.284 0.000) 2.284 2.550 ( 0.000 0.264 0.000) 0.264 2.560 ( 0.000 2.253 0.000) 2.253 2.590 ( 0.000 0.096 0.000) 0.096 2.601 ( 0.000 0.959 0.000) 0.959 2.624 ( 0.000 -1.781 0.000) 1.781 2.654 ( 0.000 1.746 0.000) 1.746 2.660 ( 0.000 1.871 0.000) 1.871 2.670 ( 0.000 0.826 0.000) 0.826 2.691 ( 0.000 1.274 0.000) 1.274 2.694 ( 0.000 -1.064 0.000) 1.064 2.717 ( 0.000 4.130 0.000) 4.130 2.740 ( 0.000 1.564 0.000) 1.564 2.752 ( 0.000 -0.953 0.000) 0.953 2.784 ( 0.000 0.708 0.000) 0.708 2.820 ( 0.000 -0.546 0.000) 0.546 2.895 ( 0.000 -2.996 0.000) 2.996 2.913 ( 0.000 -1.827 0.000) 1.827 2.921 ( 0.000 -1.598 0.000) 1.598 2.990 ( 0.000 1.050 0.000) 1.050 3.027 ( 0.000 0.116 0.000) 0.116 3.030 ( 0.000 0.145 0.000) 0.145 3.049 ( 0.000 1.057 0.000) 1.057 3.156 ( 0.000 -0.500 0.000) 0.500 3.158 ( 0.000 -0.755 0.000) 0.755 3.160 ( 0.000 -0.762 0.000) 0.762 3.170 ( 0.000 -1.012 0.000) 1.012 3.278 ( 0.000 0.871 0.000) 0.871 3.289 ( 0.000 0.283 0.000) 0.283 3.313 ( 0.000 0.901 0.000) 0.901 3.327 ( 0.000 -0.505 0.000) 0.505 3.361 ( 0.000 -0.385 0.000) 0.385 3.369 ( 0.000 -0.218 0.000) 0.218 3.433 ( 0.000 1.553 0.000) 1.553 3.451 ( 0.000 1.466 0.000) 1.466 3.454 ( 0.000 1.540 0.000) 1.540 3.513 ( 0.000 0.422 0.000) 0.422 3.547 ( 0.000 -2.472 0.000) 2.472 3.706 ( 0.000 -4.011 0.000) 4.011 3.805 ( 0.000 0.267 0.000) 0.267 3.810 ( 0.000 -0.304 0.000) 0.304 3.895 ( 0.000 0.444 0.000) 0.444 3.926 ( 0.000 -1.266 0.000) 1.266 3.966 ( 0.000 1.609 0.000) 1.609 3.969 ( 0.000 0.380 0.000) 0.380 4.017 ( 0.000 -0.995 0.000) 0.995 4.065 ( 0.000 -3.156 0.000) 3.156 4.085 ( 0.000 -1.774 0.000) 1.774 4.152 ( 0.000 1.953 0.000) 1.953 4.159 ( 0.000 -5.295 0.000) 5.295 4.347 ( 0.000 -3.257 0.000) 3.257 4.375 ( 0.000 1.304 0.000) 1.304 4.392 ( 0.000 2.898 0.000) 2.898 4.402 ( 0.000 2.701 0.000) 2.701 4.448 ( 0.000 1.457 0.000) 1.457 4.462 ( 0.000 4.196 0.000) 4.196 4.533 ( 0.000 -4.194 0.000) 4.194 4.545 ( 0.000 -1.047 0.000) 1.047 4.658 ( 0.000 -1.795 0.000) 1.795 5.081 ( 0.000 1.057 0.000) 1.057 5.105 ( 0.000 0.407 0.000) 0.407 5.427 ( 0.000 1.863 0.000) 1.863 5.472 ( 0.000 1.995 0.000) 1.995 5.553 ( 0.000 -1.319 0.000) 1.319 5.612 ( 0.000 -1.763 0.000) 1.763 5.756 ( 0.000 -0.316 0.000) 0.316 5.777 ( 0.000 -0.156 0.000) 0.156 5.794 ( 0.000 0.987 0.000) 0.987 5.827 ( 0.000 -0.447 0.000) 0.447 6.018 ( 0.000 1.045 0.000) 1.045 6.103 ( 0.000 -1.090 0.000) 1.090 9.959 ( 0.000 -0.273 0.000) 0.273 9.968 ( 0.000 -0.465 0.000) 0.465 10.011 ( 0.000 -0.005 0.000) 0.005 10.013 ( 0.000 -0.079 0.000) 0.079 10.059 ( 0.000 0.029 0.000) 0.029 10.064 ( 0.000 -0.104 0.000) 0.104 10.538 ( 0.000 0.236 0.000) 0.236 10.548 ( 0.000 -0.044 0.000) 0.044 10.785 ( 0.000 0.546 0.000) 0.546 10.816 ( 0.000 -0.266 0.000) 0.266 13.377 ( 0.000 1.905 0.000) 1.905 13.494 ( 0.000 1.606 0.000) 1.606 13.517 ( 0.000 -1.790 0.000) 1.790 13.605 ( 0.000 -1.165 0.000) 1.165 14.156 ( 0.000 7.474 0.000) 7.474 14.410 ( 0.000 9.167 0.000) 9.167 14.681 ( 0.000 -3.955 0.000) 3.955 14.867 ( 0.000 -2.970 0.000) 2.970 15.043 ( 0.000 0.354 0.000) 0.354 15.213 ( 0.000 -3.437 0.000) 3.437 15.406 ( 0.000 -3.834 0.000) 3.834 15.435 ( 0.000 -2.583 0.000) 2.583 16.895 ( 0.000 0.773 0.000) 0.773 16.939 ( 0.000 -0.298 0.000) 0.298 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 8.215 6.563 0.000) 10.514 0.354 ( 8.664 8.574 0.000) 12.189 0.426 ( 1.720 4.875 0.000) 5.169 0.500 ( 3.200 5.899 0.000) 6.711 0.509 ( 7.430 11.734 0.000) 13.889 0.652 ( -2.644 4.939 0.000) 5.602 0.658 ( -0.928 -2.228 0.000) 2.414 0.705 ( -3.178 0.144 0.000) 3.182 0.741 ( -2.275 -0.531 0.000) 2.337 0.790 ( -2.659 2.833 0.000) 3.885 0.854 ( -5.086 -0.694 0.000) 5.133 0.904 ( 0.027 -0.356 0.000) 0.357 0.914 ( -2.027 -4.221 0.000) 4.682 0.944 ( -4.230 -2.553 0.000) 4.941 1.013 ( -0.410 1.717 0.000) 1.765 1.077 ( 0.079 1.562 0.000) 1.564 1.140 ( 1.599 -1.851 0.000) 2.446 1.178 ( 0.730 0.836 0.000) 1.110 1.190 ( 1.071 0.777 0.000) 1.323 1.205 ( 0.791 -0.067 0.000) 0.794 1.246 ( 3.093 -0.878 0.000) 3.215 1.256 ( 0.445 -0.121 0.000) 0.461 1.277 ( 2.772 -0.236 0.000) 2.782 1.299 ( -0.548 -1.455 0.000) 1.554 1.361 ( -1.786 -1.890 0.000) 2.601 1.395 ( 0.138 -1.808 0.000) 1.813 1.408 ( -0.895 -2.587 0.000) 2.738 1.450 ( 0.577 -0.379 0.000) 0.691 1.468 ( 0.465 0.080 0.000) 0.472 1.499 ( -2.076 -1.799 0.000) 2.747 1.514 ( -0.218 0.190 0.000) 0.289 1.544 ( -0.577 1.759 0.000) 1.851 1.576 ( 1.475 -0.309 0.000) 1.507 1.585 ( 1.069 0.292 0.000) 1.108 1.629 ( -1.840 -0.823 0.000) 2.016 1.672 ( -0.846 -1.199 0.000) 1.467 1.692 ( 0.400 0.616 0.000) 0.735 1.711 ( 0.187 -0.675 0.000) 0.700 1.747 ( 0.154 -0.536 0.000) 0.558 1.775 ( -2.014 -0.261 0.000) 2.031 1.813 ( -0.694 -0.333 0.000) 0.770 1.817 ( -0.013 -0.170 0.000) 0.170 1.868 ( 0.510 0.586 0.000) 0.777 1.869 ( 1.704 -0.298 0.000) 1.730 1.887 ( 0.112 -0.586 0.000) 0.596 1.902 ( 0.389 1.597 0.000) 1.643 1.935 ( -1.733 0.878 0.000) 1.943 1.942 ( 1.083 -1.576 0.000) 1.913 1.949 ( 1.153 1.040 0.000) 1.553 1.986 ( 0.128 0.353 0.000) 0.376 2.008 ( -0.499 -1.082 0.000) 1.192 2.025 ( -0.938 0.222 0.000) 0.964 2.052 ( 1.405 -0.797 0.000) 1.615 2.070 ( 0.057 -0.348 0.000) 0.353 2.080 ( 0.694 -1.056 0.000) 1.263 2.093 ( 0.177 0.687 0.000) 0.709 2.113 ( 1.476 1.130 0.000) 1.859 2.123 ( 0.721 -0.090 0.000) 0.727 2.188 ( -0.372 -0.591 0.000) 0.699 2.210 ( -0.317 -1.331 0.000) 1.368 2.233 ( -0.355 0.890 0.000) 0.958 2.241 ( -0.483 -1.604 0.000) 1.675 2.281 ( -0.588 0.763 0.000) 0.963 2.293 ( 0.023 -0.538 0.000) 0.538 2.323 ( 0.093 -0.976 0.000) 0.980 2.325 ( 0.338 1.155 0.000) 1.204 2.334 ( -1.425 -0.122 0.000) 1.430 2.392 ( 0.638 -0.691 0.000) 0.941 2.397 ( 0.516 0.516 0.000) 0.730 2.408 ( -1.202 -1.369 0.000) 1.822 2.449 ( -0.484 1.133 0.000) 1.232 2.469 ( 0.695 2.215 0.000) 2.321 2.475 ( 0.021 -0.266 0.000) 0.267 2.508 ( -1.437 0.739 0.000) 1.615 2.553 ( 1.361 1.150 0.000) 1.782 2.571 ( 1.415 0.279 0.000) 1.442 2.590 ( -0.073 1.118 0.000) 1.120 2.620 ( 0.785 0.282 0.000) 0.834 2.625 ( 0.362 -1.037 0.000) 1.098 2.660 ( 0.802 1.048 0.000) 1.320 2.668 ( 0.477 0.843 0.000) 0.969 2.678 ( -1.195 -0.721 0.000) 1.396 2.690 ( 0.258 0.765 0.000) 0.807 2.696 ( -1.083 1.289 0.000) 1.683 2.712 ( 0.873 2.633 0.000) 2.773 2.747 ( 1.051 -1.058 0.000) 1.491 2.754 ( 0.283 -0.469 0.000) 0.548 2.783 ( -0.278 -0.114 0.000) 0.301 2.835 ( 2.375 -3.039 0.000) 3.857 2.900 ( -0.241 -1.028 0.000) 1.056 2.917 ( 0.975 -2.388 0.000) 2.580 2.945 ( 0.450 -1.626 0.000) 1.688 2.982 ( 0.134 0.307 0.000) 0.335 3.022 ( -0.285 -0.002 0.000) 0.285 3.029 ( -0.093 0.006 0.000) 0.093 3.050 ( -0.396 -0.529 0.000) 0.661 3.158 ( 0.149 -0.724 0.000) 0.739 3.160 ( 0.190 -0.597 0.000) 0.627 3.161 ( 0.139 -0.562 0.000) 0.579 3.167 ( -0.311 -0.956 0.000) 1.006 3.282 ( 0.508 0.321 0.000) 0.601 3.291 ( 0.137 0.193 0.000) 0.237 3.318 ( 0.474 0.390 0.000) 0.613 3.328 ( 0.195 -0.017 0.000) 0.196 3.353 ( -0.864 -0.128 0.000) 0.873 3.361 ( -0.606 -0.374 0.000) 0.712 3.430 ( 0.037 1.972 0.000) 1.972 3.447 ( -0.081 1.504 0.000) 1.507 3.468 ( 0.135 1.593 0.000) 1.599 3.518 ( 0.823 -0.581 0.000) 1.008 3.535 ( 0.232 -0.431 0.000) 0.489 3.676 ( -3.205 -3.310 0.000) 4.607 3.803 ( 0.196 0.650 0.000) 0.679 3.814 ( 0.023 -0.112 0.000) 0.115 3.894 ( 0.069 0.119 0.000) 0.137 3.910 ( -0.756 -0.293 0.000) 0.811 3.975 ( 0.993 0.728 0.000) 1.232 3.993 ( 1.166 1.507 0.000) 1.905 4.041 ( 1.368 -2.798 0.000) 3.115 4.057 ( -0.407 -1.651 0.000) 1.700 4.075 ( -1.016 -1.348 0.000) 1.688 4.113 ( -2.174 -0.935 0.000) 2.367 4.191 ( 1.912 -1.396 0.000) 2.367 4.319 ( -5.116 0.651 0.000) 5.157 4.384 ( 2.131 -1.649 0.000) 2.694 4.396 ( 1.723 -1.094 0.000) 2.041 4.405 ( 0.092 1.600 0.000) 1.603 4.460 ( 1.508 1.326 0.000) 2.008 4.476 ( 1.485 1.022 0.000) 1.803 4.523 ( -0.388 -1.171 0.000) 1.233 4.539 ( -0.188 -0.806 0.000) 0.828 4.658 ( -1.763 0.674 0.000) 1.887 5.085 ( 0.412 0.999 0.000) 1.081 5.102 ( -0.341 0.548 0.000) 0.646 5.448 ( 2.117 1.214 0.000) 2.440 5.495 ( 2.235 1.269 0.000) 2.570 5.537 ( -1.687 -0.845 0.000) 1.887 5.593 ( -2.033 -1.160 0.000) 2.341 5.759 ( 0.225 -0.263 0.000) 0.346 5.772 ( -0.397 -0.154 0.000) 0.426 5.805 ( 1.436 0.606 0.000) 1.559 5.857 ( 0.433 -2.210 0.000) 2.252 6.037 ( 2.052 0.417 0.000) 2.094 6.097 ( -0.769 -0.852 0.000) 1.147 9.957 ( -0.120 -0.176 0.000) 0.213 9.963 ( -0.409 -0.289 0.000) 0.501 10.014 ( 0.165 -0.162 0.000) 0.232 10.014 ( 0.126 -0.186 0.000) 0.225 10.060 ( 0.044 0.043 0.000) 0.061 10.063 ( -0.102 -0.055 0.000) 0.116 10.540 ( 0.241 0.187 0.000) 0.305 10.547 ( -0.067 -0.009 0.000) 0.068 10.791 ( 0.646 0.416 0.000) 0.768 10.814 ( -0.334 -0.160 0.000) 0.371 13.397 ( 2.184 1.372 0.000) 2.579 13.492 ( -1.647 -0.993 0.000) 1.923 13.515 ( 1.201 1.091 0.000) 1.623 13.588 ( -1.720 -0.596 0.000) 1.821 14.030 ( -2.441 7.370 0.000) 7.764 14.290 ( -10.037 3.389 0.000) 10.594 14.777 ( 5.760 -0.302 0.000) 5.768 14.910 ( 0.338 0.167 0.000) 0.377 15.066 ( 2.650 0.447 0.000) 2.687 15.196 ( -2.555 -3.296 0.000) 4.170 15.424 ( 2.808 -2.347 0.000) 3.660 15.496 ( 2.039 -5.742 0.000) 6.093 16.901 ( 0.624 0.569 0.000) 0.845 16.932 ( -0.723 -0.193 0.000) 0.748 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -1.664 3.230 0.000) 3.634 0.419 ( 1.664 3.230 0.000) 3.634 0.521 ( -6.030 6.041 0.000) 8.536 0.521 ( 6.030 6.041 0.000) 8.536 0.577 ( -5.630 4.462 0.000) 7.183 0.577 ( 5.630 4.462 0.000) 7.183 0.669 ( -2.903 1.601 0.000) 3.315 0.669 ( 2.903 1.601 0.000) 3.315 0.763 ( -1.353 -0.583 0.000) 1.473 0.763 ( 1.353 -0.583 0.000) 1.473 0.793 ( -4.051 0.934 0.000) 4.158 0.793 ( 4.051 0.934 0.000) 4.158 0.917 ( -0.397 -1.877 0.000) 1.919 0.917 ( 0.397 -1.877 0.000) 1.919 1.045 ( -2.362 2.173 0.000) 3.209 1.045 ( 2.362 2.173 0.000) 3.209 1.174 ( -1.533 0.098 0.000) 1.536 1.174 ( 1.533 0.098 0.000) 1.536 1.203 ( -0.200 -0.813 0.000) 0.837 1.203 ( 0.200 -0.813 0.000) 0.837 1.275 ( -0.258 -1.849 0.000) 1.867 1.275 ( 0.258 -1.849 0.000) 1.867 1.304 ( -0.479 -0.138 0.000) 0.498 1.304 ( 0.479 -0.138 0.000) 0.498 1.353 ( -0.556 -2.188 0.000) 2.257 1.353 ( 0.556 -2.188 0.000) 2.257 1.444 ( -3.055 -2.438 0.000) 3.909 1.444 ( 3.055 -2.438 0.000) 3.909 1.472 ( -0.851 1.408 0.000) 1.645 1.472 ( 0.851 1.408 0.000) 1.645 1.515 ( -1.284 0.722 0.000) 1.473 1.515 ( 1.284 0.722 0.000) 1.473 1.589 ( -0.457 0.099 0.000) 0.468 1.589 ( 0.457 0.099 0.000) 0.468 1.647 ( -2.067 -1.409 0.000) 2.502 1.647 ( 2.067 -1.409 0.000) 2.502 1.707 ( -0.826 -0.239 0.000) 0.860 1.707 ( 0.826 -0.239 0.000) 0.860 1.751 ( -0.245 0.506 0.000) 0.562 1.751 ( 0.245 0.506 0.000) 0.562 1.811 ( -0.060 0.711 0.000) 0.714 1.811 ( 0.060 0.711 0.000) 0.714 1.870 ( -0.193 0.427 0.000) 0.468 1.870 ( 0.193 0.427 0.000) 0.468 1.900 ( -0.427 0.537 0.000) 0.686 1.900 ( 0.427 0.537 0.000) 0.686 1.941 ( -0.979 -1.413 0.000) 1.718 1.941 ( 0.979 -1.413 0.000) 1.718 1.978 ( -1.422 0.626 0.000) 1.553 1.978 ( 1.422 0.626 0.000) 1.553 2.008 ( -0.048 -0.564 0.000) 0.566 2.008 ( 0.048 -0.564 0.000) 0.566 2.057 ( -0.026 -0.026 0.000) 0.037 2.057 ( 0.026 -0.026 0.000) 0.037 2.095 ( -0.436 -1.791 0.000) 1.843 2.095 ( 0.436 -1.791 0.000) 1.843 2.132 ( -0.007 -0.462 0.000) 0.462 2.132 ( 0.007 -0.462 0.000) 0.462 2.208 ( -0.426 0.456 0.000) 0.624 2.208 ( 0.426 0.456 0.000) 0.624 2.221 ( -0.621 -0.624 0.000) 0.880 2.221 ( 0.621 -0.624 0.000) 0.880 2.278 ( -0.574 1.136 0.000) 1.273 2.278 ( 0.574 1.136 0.000) 1.273 2.322 ( -0.043 0.526 0.000) 0.528 2.322 ( 0.043 0.526 0.000) 0.528 2.363 ( -2.063 -1.137 0.000) 2.355 2.363 ( 2.063 -1.137 0.000) 2.355 2.401 ( -0.005 0.027 0.000) 0.028 2.401 ( 0.005 0.027 0.000) 0.028 2.458 ( -0.258 0.635 0.000) 0.686 2.458 ( 0.258 0.635 0.000) 0.686 2.487 ( -0.553 1.443 0.000) 1.545 2.487 ( 0.553 1.443 0.000) 1.545 2.571 ( -0.339 1.610 0.000) 1.646 2.571 ( 0.339 1.610 0.000) 1.646 2.613 ( -0.342 -0.611 0.000) 0.701 2.613 ( 0.342 -0.611 0.000) 0.701 2.648 ( -1.612 -0.279 0.000) 1.636 2.648 ( 1.612 -0.279 0.000) 1.636 2.670 ( -0.418 1.733 0.000) 1.783 2.670 ( 0.418 1.733 0.000) 1.783 2.684 ( -0.394 1.032 0.000) 1.105 2.684 ( 0.394 1.032 0.000) 1.105 2.736 ( -0.837 0.127 0.000) 0.846 2.736 ( 0.837 0.127 0.000) 0.846 2.772 ( -0.612 -0.602 0.000) 0.858 2.772 ( 0.612 -0.602 0.000) 0.858 2.890 ( -1.399 -3.115 0.000) 3.415 2.890 ( 1.399 -3.115 0.000) 3.415 2.923 ( -0.577 -1.060 0.000) 1.207 2.923 ( 0.577 -1.060 0.000) 1.207 3.012 ( -1.507 -0.663 0.000) 1.646 3.012 ( 1.507 -0.663 0.000) 1.646 3.031 ( -0.413 -0.145 0.000) 0.437 3.031 ( 0.413 -0.145 0.000) 0.437 3.161 ( -0.050 -1.027 0.000) 1.028 3.161 ( 0.050 -1.027 0.000) 1.028 3.163 ( -0.000 -0.299 0.000) 0.299 3.163 ( 0.000 -0.299 0.000) 0.299 3.292 ( -0.105 -0.451 0.000) 0.463 3.292 ( 0.105 -0.451 0.000) 0.463 3.325 ( -0.367 0.847 0.000) 0.924 3.325 ( 0.367 0.847 0.000) 0.924 3.350 ( -0.162 -0.651 0.000) 0.671 3.350 ( 0.162 -0.651 0.000) 0.671 3.437 ( -0.154 2.257 0.000) 2.262 3.437 ( 0.154 2.257 0.000) 2.262 3.488 ( -0.932 -0.380 0.000) 1.006 3.488 ( 0.932 -0.380 0.000) 1.006 3.602 ( -4.609 -1.186 0.000) 4.759 3.602 ( 4.609 -1.186 0.000) 4.759 3.810 ( -0.057 0.299 0.000) 0.304 3.810 ( 0.057 0.299 0.000) 0.304 3.899 ( -0.046 -0.215 0.000) 0.220 3.899 ( 0.046 -0.215 0.000) 0.220 3.996 ( -0.303 0.728 0.000) 0.789 3.996 ( 0.303 0.728 0.000) 0.789 4.049 ( -0.154 -0.430 0.000) 0.456 4.049 ( 0.154 -0.430 0.000) 0.456 4.081 ( -0.568 -1.468 0.000) 1.574 4.081 ( 0.568 -1.468 0.000) 1.574 4.238 ( -2.437 -0.545 0.000) 2.497 4.238 ( 2.437 -0.545 0.000) 2.497 4.399 ( -0.068 1.753 0.000) 1.754 4.399 ( 0.068 1.753 0.000) 1.754 4.450 ( -1.738 -4.684 0.000) 4.997 4.450 ( 1.738 -4.684 0.000) 4.997 4.501 ( -1.522 -1.260 0.000) 1.976 4.501 ( 1.522 -1.260 0.000) 1.976 4.594 ( -4.544 3.882 0.000) 5.976 4.594 ( 4.544 3.882 0.000) 5.976 5.094 ( -0.291 0.815 0.000) 0.865 5.094 ( 0.291 0.815 0.000) 0.865 5.493 ( -1.735 -0.065 0.000) 1.736 5.493 ( 1.735 -0.065 0.000) 1.736 5.546 ( -1.646 0.150 0.000) 1.653 5.546 ( 1.646 0.150 0.000) 1.653 5.764 ( -0.175 -0.180 0.000) 0.251 5.764 ( 0.175 -0.180 0.000) 0.251 5.838 ( -1.900 -0.423 0.000) 1.947 5.838 ( 1.900 -0.423 0.000) 1.947 6.074 ( -1.751 -0.330 0.000) 1.781 6.074 ( 1.751 -0.330 0.000) 1.781 9.957 ( -0.043 -0.121 0.000) 0.128 9.957 ( 0.043 -0.121 0.000) 0.128 10.015 ( -0.000 -0.281 0.000) 0.281 10.015 ( 0.000 -0.281 0.000) 0.281 10.061 ( -0.017 0.026 0.000) 0.031 10.061 ( 0.017 0.026 0.000) 0.031 10.545 ( -0.013 0.082 0.000) 0.083 10.545 ( 0.013 0.082 0.000) 0.083 10.804 ( -0.249 0.118 0.000) 0.275 10.804 ( 0.249 0.118 0.000) 0.275 13.446 ( -1.139 0.001 0.000) 1.139 13.446 ( 1.139 0.001 0.000) 1.139 13.550 ( -0.766 0.577 0.000) 0.959 13.550 ( 0.766 0.577 0.000) 0.959 14.107 ( -8.069 1.158 0.000) 8.152 14.107 ( 8.069 1.158 0.000) 8.152 14.868 ( -0.896 2.083 0.000) 2.267 14.868 ( 0.896 2.083 0.000) 2.267 15.131 ( -0.583 -1.136 0.000) 1.277 15.131 ( 0.583 -1.136 0.000) 1.277 15.482 ( -0.575 -2.743 0.000) 2.803 15.482 ( 0.575 -2.743 0.000) 2.803 16.916 ( -0.810 0.135 0.000) 0.821 16.916 ( 0.810 0.135 0.000) 0.821 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 9.667 0.000) 9.667 0.454 ( 0.000 8.211 0.000) 8.211 0.529 ( 0.000 2.817 0.000) 2.817 0.569 ( 0.000 3.086 0.000) 3.086 0.582 ( 0.000 -2.595 0.000) 2.595 0.661 ( 0.000 -2.488 0.000) 2.488 0.698 ( 0.000 10.630 0.000) 10.630 0.729 ( 0.000 -0.653 0.000) 0.653 0.796 ( 0.000 -0.230 0.000) 0.230 0.800 ( 0.000 -6.751 0.000) 6.751 0.875 ( 0.000 2.354 0.000) 2.354 0.877 ( 0.000 1.728 0.000) 1.728 0.934 ( 0.000 -1.862 0.000) 1.862 0.939 ( 0.000 -2.566 0.000) 2.566 1.074 ( 0.000 1.152 0.000) 1.152 1.077 ( 0.000 2.940 0.000) 2.940 1.121 ( 0.000 0.187 0.000) 0.187 1.165 ( 0.000 -1.285 0.000) 1.285 1.183 ( 0.000 1.795 0.000) 1.795 1.190 ( 0.000 0.549 0.000) 0.549 1.212 ( 0.000 -3.466 0.000) 3.466 1.242 ( 0.000 -4.187 0.000) 4.187 1.253 ( 0.000 2.341 0.000) 2.341 1.297 ( 0.000 4.518 0.000) 4.518 1.310 ( 0.000 -2.831 0.000) 2.831 1.376 ( 0.000 -3.847 0.000) 3.847 1.395 ( 0.000 1.630 0.000) 1.630 1.429 ( 0.000 -1.818 0.000) 1.818 1.439 ( 0.000 -0.395 0.000) 0.395 1.467 ( 0.000 -3.204 0.000) 3.204 1.540 ( 0.000 1.692 0.000) 1.692 1.553 ( 0.000 0.100 0.000) 0.100 1.573 ( 0.000 1.154 0.000) 1.154 1.609 ( 0.000 -2.490 0.000) 2.490 1.610 ( 0.000 1.354 0.000) 1.354 1.640 ( 0.000 -2.504 0.000) 2.504 1.698 ( 0.000 0.957 0.000) 0.957 1.710 ( 0.000 -0.576 0.000) 0.576 1.734 ( 0.000 1.089 0.000) 1.089 1.763 ( 0.000 -2.497 0.000) 2.497 1.800 ( 0.000 0.785 0.000) 0.785 1.820 ( 0.000 -0.943 0.000) 0.943 1.833 ( 0.000 0.073 0.000) 0.073 1.849 ( 0.000 -1.212 0.000) 1.212 1.908 ( 0.000 1.249 0.000) 1.249 1.916 ( 0.000 0.486 0.000) 0.486 1.946 ( 0.000 0.355 0.000) 0.355 1.958 ( 0.000 0.397 0.000) 0.397 1.973 ( 0.000 1.324 0.000) 1.324 1.975 ( 0.000 -0.400 0.000) 0.400 2.022 ( 0.000 1.452 0.000) 1.452 2.025 ( 0.000 -0.427 0.000) 0.427 2.029 ( 0.000 -0.937 0.000) 0.937 2.050 ( 0.000 -0.350 0.000) 0.350 2.078 ( 0.000 0.463 0.000) 0.463 2.086 ( 0.000 -0.655 0.000) 0.655 2.126 ( 0.000 0.472 0.000) 0.472 2.138 ( 0.000 -0.846 0.000) 0.846 2.175 ( 0.000 1.478 0.000) 1.478 2.198 ( 0.000 -1.362 0.000) 1.362 2.231 ( 0.000 0.242 0.000) 0.242 2.231 ( 0.000 0.914 0.000) 0.914 2.277 ( 0.000 0.001 0.000) 0.001 2.280 ( 0.000 -0.779 0.000) 0.779 2.307 ( 0.000 -1.126 0.000) 1.126 2.309 ( 0.000 -1.652 0.000) 1.652 2.375 ( 0.000 3.257 0.000) 3.257 2.386 ( 0.000 0.383 0.000) 0.383 2.395 ( 0.000 -0.810 0.000) 0.810 2.418 ( 0.000 -1.445 0.000) 1.445 2.434 ( 0.000 1.132 0.000) 1.132 2.457 ( 0.000 -1.110 0.000) 1.110 2.496 ( 0.000 -0.214 0.000) 0.214 2.498 ( 0.000 -0.411 0.000) 0.411 2.581 ( 0.000 2.357 0.000) 2.357 2.595 ( 0.000 1.151 0.000) 1.151 2.596 ( 0.000 1.239 0.000) 1.239 2.614 ( 0.000 0.499 0.000) 0.499 2.617 ( 0.000 0.225 0.000) 0.225 2.637 ( 0.000 -2.534 0.000) 2.534 2.689 ( 0.000 0.809 0.000) 0.809 2.690 ( 0.000 0.565 0.000) 0.565 2.711 ( 0.000 0.872 0.000) 0.872 2.716 ( 0.000 2.565 0.000) 2.565 2.726 ( 0.000 -0.599 0.000) 0.599 2.766 ( 0.000 -1.821 0.000) 1.821 2.782 ( 0.000 1.719 0.000) 1.719 2.783 ( 0.000 1.727 0.000) 1.727 2.827 ( 0.000 0.783 0.000) 0.783 2.844 ( 0.000 -1.914 0.000) 1.914 2.881 ( 0.000 -0.947 0.000) 0.947 2.892 ( 0.000 -1.528 0.000) 1.528 3.011 ( 0.000 1.139 0.000) 1.139 3.027 ( 0.000 -0.544 0.000) 0.544 3.034 ( 0.000 0.680 0.000) 0.680 3.050 ( 0.000 -0.790 0.000) 0.790 3.144 ( 0.000 -0.484 0.000) 0.484 3.145 ( 0.000 -0.504 0.000) 0.504 3.153 ( 0.000 0.010 0.000) 0.010 3.157 ( 0.000 -0.435 0.000) 0.435 3.286 ( 0.000 0.099 0.000) 0.099 3.289 ( 0.000 -0.307 0.000) 0.307 3.328 ( 0.000 0.784 0.000) 0.784 3.337 ( 0.000 1.162 0.000) 1.162 3.350 ( 0.000 -0.570 0.000) 0.570 3.362 ( 0.000 -0.705 0.000) 0.705 3.459 ( 0.000 1.440 0.000) 1.440 3.479 ( 0.000 0.914 0.000) 0.914 3.501 ( 0.000 -1.669 0.000) 1.669 3.504 ( 0.000 1.485 0.000) 1.485 3.520 ( 0.000 2.316 0.000) 2.316 3.610 ( 0.000 -5.785 0.000) 5.785 3.809 ( 0.000 0.115 0.000) 0.115 3.810 ( 0.000 0.120 0.000) 0.120 3.897 ( 0.000 -0.256 0.000) 0.256 3.901 ( 0.000 -1.006 0.000) 1.006 3.973 ( 0.000 0.307 0.000) 0.307 3.986 ( 0.000 -0.620 0.000) 0.620 4.008 ( 0.000 1.084 0.000) 1.084 4.040 ( 0.000 0.403 0.000) 0.403 4.073 ( 0.000 -2.531 0.000) 2.531 4.085 ( 0.000 0.103 0.000) 0.103 4.193 ( 0.000 2.687 0.000) 2.687 4.267 ( 0.000 -4.955 0.000) 4.955 4.388 ( 0.000 0.473 0.000) 0.473 4.405 ( 0.000 -1.264 0.000) 1.264 4.449 ( 0.000 1.804 0.000) 1.804 4.471 ( 0.000 -1.173 0.000) 1.173 4.486 ( 0.000 1.892 0.000) 1.892 4.521 ( 0.000 -1.629 0.000) 1.629 4.541 ( 0.000 4.275 0.000) 4.275 4.611 ( 0.000 -3.269 0.000) 3.269 5.101 ( 0.000 0.946 0.000) 0.946 5.110 ( 0.000 -0.029 0.000) 0.029 5.471 ( 0.000 2.704 0.000) 2.704 5.518 ( 0.000 2.851 0.000) 2.851 5.519 ( 0.000 -2.373 0.000) 2.373 5.570 ( 0.000 -2.710 0.000) 2.710 5.759 ( 0.000 0.550 0.000) 0.550 5.771 ( 0.000 -0.558 0.000) 0.558 5.808 ( 0.000 0.587 0.000) 0.587 5.818 ( 0.000 -0.524 0.000) 0.524 6.043 ( 0.000 1.708 0.000) 1.708 6.076 ( 0.000 -1.742 0.000) 1.742 9.956 ( 0.000 -0.015 0.000) 0.015 9.959 ( 0.000 -0.389 0.000) 0.389 10.011 ( 0.000 -0.038 0.000) 0.038 10.011 ( 0.000 -0.064 0.000) 0.064 10.060 ( 0.000 0.070 0.000) 0.070 10.062 ( 0.000 -0.111 0.000) 0.111 10.543 ( 0.000 0.255 0.000) 0.255 10.546 ( 0.000 -0.136 0.000) 0.136 10.797 ( 0.000 0.721 0.000) 0.721 10.809 ( 0.000 -0.549 0.000) 0.549 13.422 ( 0.000 2.859 0.000) 2.859 13.475 ( 0.000 -2.738 0.000) 2.738 13.532 ( 0.000 2.379 0.000) 2.379 13.575 ( 0.000 -2.082 0.000) 2.082 14.338 ( 0.000 11.760 0.000) 11.760 14.550 ( 0.000 -10.231 0.000) 10.231 14.605 ( 0.000 10.870 0.000) 10.870 14.775 ( 0.000 -7.280 0.000) 7.280 15.068 ( 0.000 2.644 0.000) 2.644 15.136 ( 0.000 -4.451 0.000) 4.451 15.358 ( 0.000 -0.597 0.000) 0.597 15.382 ( 0.000 -2.685 0.000) 2.685 16.913 ( 0.000 1.023 0.000) 1.023 16.929 ( 0.000 -0.738 0.000) 0.738 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 2.178 5.708 0.000) 6.110 0.488 ( -0.398 1.182 0.000) 1.247 0.513 ( 2.498 6.913 0.000) 7.350 0.596 ( 2.784 -1.997 0.000) 3.426 0.614 ( 2.204 4.169 0.000) 4.715 0.672 ( 1.186 -1.532 0.000) 1.938 0.701 ( -1.022 2.656 0.000) 2.846 0.740 ( -0.060 4.042 0.000) 4.042 0.765 ( -1.189 3.296 0.000) 3.504 0.814 ( -0.487 -4.291 0.000) 4.319 0.830 ( -5.615 0.952 0.000) 5.695 0.861 ( -2.426 0.956 0.000) 2.608 0.890 ( -2.370 -2.745 0.000) 3.627 0.898 ( -1.169 -0.814 0.000) 1.424 1.064 ( 0.755 3.360 0.000) 3.444 1.109 ( 2.306 -0.740 0.000) 2.422 1.117 ( -0.426 2.195 0.000) 2.236 1.175 ( 0.672 -0.991 0.000) 1.197 1.196 ( 0.529 -0.595 0.000) 0.796 1.210 ( 1.170 -1.475 0.000) 1.883 1.222 ( 2.224 -0.524 0.000) 2.284 1.245 ( -0.646 -0.055 0.000) 0.648 1.267 ( -0.198 -0.461 0.000) 0.501 1.295 ( 1.315 -0.967 0.000) 1.632 1.313 ( -0.565 0.094 0.000) 0.573 1.350 ( -1.487 -2.355 0.000) 2.785 1.398 ( -0.577 0.723 0.000) 0.925 1.434 ( -1.650 -2.971 0.000) 3.399 1.451 ( 2.422 0.695 0.000) 2.520 1.472 ( 1.710 -1.241 0.000) 2.113 1.523 ( -0.463 0.923 0.000) 1.033 1.551 ( -1.306 -1.699 0.000) 2.144 1.585 ( 0.787 2.154 0.000) 2.293 1.599 ( 0.229 0.840 0.000) 0.871 1.613 ( -0.646 -0.449 0.000) 0.786 1.634 ( -0.300 -2.642 0.000) 2.659 1.710 ( 0.808 0.976 0.000) 1.267 1.718 ( 0.479 0.755 0.000) 0.894 1.736 ( 0.293 -0.368 0.000) 0.470 1.751 ( -0.932 -1.598 0.000) 1.850 1.812 ( 1.251 0.637 0.000) 1.404 1.832 ( 0.831 1.408 0.000) 1.635 1.841 ( 1.269 -1.794 0.000) 2.198 1.865 ( 1.635 -1.672 0.000) 2.339 1.895 ( -1.159 1.299 0.000) 1.741 1.914 ( -0.632 -0.494 0.000) 0.802 1.935 ( -1.886 1.205 0.000) 2.238 1.952 ( -1.507 0.214 0.000) 1.522 1.966 ( 0.956 0.555 0.000) 1.105 1.979 ( 0.823 -0.719 0.000) 1.093 2.011 ( -0.285 1.098 0.000) 1.135 2.023 ( -0.716 0.263 0.000) 0.763 2.036 ( -0.347 -1.131 0.000) 1.183 2.045 ( -0.184 -2.069 0.000) 2.077 2.075 ( -0.165 1.029 0.000) 1.042 2.098 ( 0.239 -0.500 0.000) 0.554 2.124 ( 0.009 0.766 0.000) 0.766 2.132 ( -0.374 -0.525 0.000) 0.645 2.183 ( 1.231 1.028 0.000) 1.604 2.206 ( 0.656 -1.715 0.000) 1.836 2.211 ( -0.644 1.157 0.000) 1.324 2.238 ( -0.745 -0.824 0.000) 1.111 2.290 ( 0.395 0.530 0.000) 0.661 2.297 ( 0.882 0.699 0.000) 1.125 2.304 ( 0.763 -0.887 0.000) 1.170 2.315 ( 0.729 -1.080 0.000) 1.303 2.366 ( -0.663 2.056 0.000) 2.160 2.382 ( -1.040 -0.509 0.000) 1.158 2.395 ( 0.492 0.113 0.000) 0.505 2.404 ( -0.436 -0.169 0.000) 0.467 2.461 ( 0.588 0.149 0.000) 0.606 2.467 ( 1.391 -0.275 0.000) 1.418 2.496 ( 0.317 0.578 0.000) 0.660 2.513 ( 1.215 -0.842 0.000) 1.479 2.568 ( -0.380 1.207 0.000) 1.266 2.591 ( -0.495 -0.221 0.000) 0.542 2.595 ( -0.312 0.549 0.000) 0.632 2.613 ( -0.381 0.165 0.000) 0.415 2.622 ( 0.582 0.472 0.000) 0.749 2.637 ( -0.005 -1.508 0.000) 1.508 2.692 ( 0.407 0.954 0.000) 1.038 2.695 ( 0.328 0.347 0.000) 0.478 2.710 ( -0.028 1.903 0.000) 1.903 2.719 ( -0.511 0.982 0.000) 1.107 2.734 ( 1.293 -0.194 0.000) 1.308 2.763 ( -0.349 -1.513 0.000) 1.553 2.773 ( -0.658 2.116 0.000) 2.216 2.777 ( -0.614 1.573 0.000) 1.688 2.817 ( 0.058 0.850 0.000) 0.852 2.859 ( 0.224 -3.022 0.000) 3.030 2.885 ( 0.664 -0.338 0.000) 0.745 2.906 ( 0.926 -2.279 0.000) 2.460 3.002 ( -0.642 1.426 0.000) 1.564 3.021 ( -0.580 -0.525 0.000) 0.782 3.030 ( -0.237 0.320 0.000) 0.399 3.041 ( -0.869 -0.714 0.000) 1.125 3.144 ( 0.020 -0.480 0.000) 0.480 3.145 ( 0.024 -0.605 0.000) 0.606 3.155 ( 0.194 -0.088 0.000) 0.213 3.157 ( 0.032 -0.289 0.000) 0.291 3.284 ( -0.106 0.037 0.000) 0.112 3.288 ( -0.181 -0.395 0.000) 0.434 3.331 ( 0.342 0.477 0.000) 0.587 3.336 ( -0.047 0.930 0.000) 0.931 3.346 ( -0.386 -0.446 0.000) 0.590 3.355 ( -0.720 -0.458 0.000) 0.853 3.462 ( 0.279 0.997 0.000) 1.036 3.479 ( -0.104 2.329 0.000) 2.331 3.483 ( -0.696 -1.226 0.000) 1.410 3.506 ( -0.990 0.438 0.000) 1.083 3.535 ( 1.910 1.105 0.000) 2.207 3.598 ( -1.248 -4.623 0.000) 4.789 3.809 ( 0.165 0.237 0.000) 0.289 3.813 ( 0.163 -0.086 0.000) 0.184 3.896 ( -0.040 -0.088 0.000) 0.096 3.900 ( -0.092 -0.543 0.000) 0.551 3.984 ( 0.627 0.715 0.000) 0.951 4.003 ( 1.714 -1.333 0.000) 2.171 4.011 ( 0.271 0.496 0.000) 0.565 4.046 ( 0.245 -1.337 0.000) 1.359 4.064 ( -0.341 0.211 0.000) 0.401 4.084 ( -0.266 0.518 0.000) 0.583 4.210 ( 1.821 2.466 0.000) 3.065 4.285 ( 1.749 -5.561 0.000) 5.829 4.343 ( -4.461 1.617 0.000) 4.745 4.389 ( -2.170 -3.527 0.000) 4.141 4.426 ( -0.604 1.337 0.000) 1.467 4.441 ( -1.740 -0.546 0.000) 1.824 4.487 ( 0.368 1.577 0.000) 1.620 4.512 ( -0.708 -1.098 0.000) 1.307 4.593 ( 3.846 3.917 0.000) 5.489 4.647 ( 1.862 -1.833 0.000) 2.613 5.103 ( 0.224 0.829 0.000) 0.858 5.110 ( -0.052 0.117 0.000) 0.128 5.477 ( 0.646 1.840 0.000) 1.950 5.508 ( -0.751 -1.242 0.000) 1.451 5.530 ( 0.912 1.534 0.000) 1.785 5.564 ( -0.626 -1.838 0.000) 1.942 5.761 ( 0.172 0.408 0.000) 0.442 5.768 ( -0.205 -0.295 0.000) 0.360 5.815 ( 0.795 0.547 0.000) 0.965 5.829 ( 0.647 -1.055 0.000) 1.237 6.053 ( 0.930 1.154 0.000) 1.483 6.076 ( -0.086 -1.301 0.000) 1.304 9.955 ( -0.024 0.002 0.000) 0.024 9.958 ( -0.138 -0.253 0.000) 0.288 10.011 ( -0.026 -0.113 0.000) 0.116 10.011 ( -0.027 -0.131 0.000) 0.134 10.061 ( 0.040 0.058 0.000) 0.071 10.062 ( -0.012 -0.068 0.000) 0.069 10.544 ( 0.133 0.196 0.000) 0.237 10.547 ( 0.023 -0.084 0.000) 0.087 10.800 ( 0.324 0.528 0.000) 0.620 10.809 ( -0.046 -0.371 0.000) 0.374 13.430 ( 0.808 2.010 0.000) 2.166 13.466 ( -0.867 -1.799 0.000) 1.997 13.542 ( 0.944 1.693 0.000) 1.938 13.571 ( -0.411 -1.303 0.000) 1.366 14.173 ( -9.729 7.978 0.000) 12.582 14.293 ( -14.111 -3.904 0.000) 14.641 14.809 ( 8.710 3.785 0.000) 9.497 14.881 ( 5.267 -3.167 0.000) 6.146 15.083 ( 1.493 1.693 0.000) 2.257 15.131 ( -0.578 -3.388 0.000) 3.437 15.394 ( 3.341 -0.430 0.000) 3.369 15.416 ( 2.968 -2.847 0.000) 4.113 16.914 ( 0.136 0.733 0.000) 0.745 16.926 ( -0.383 -0.507 0.000) 0.635 ======================= Grid point 12 (9/27) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.793 1.461 0.000) 1.663 0.465 ( 0.793 1.461 0.000) 1.663 0.612 ( -6.351 2.706 0.000) 6.903 0.612 ( 6.351 2.706 0.000) 6.903 0.649 ( -1.964 1.492 0.000) 2.467 0.649 ( 1.964 1.492 0.000) 2.467 0.690 ( -1.047 3.111 0.000) 3.282 0.690 ( 1.047 3.111 0.000) 3.282 0.760 ( -1.936 -2.255 0.000) 2.973 0.760 ( 1.936 -2.255 0.000) 2.973 0.822 ( -0.731 2.216 0.000) 2.333 0.822 ( 0.731 2.216 0.000) 2.333 0.886 ( -0.339 -0.840 0.000) 0.906 0.886 ( 0.339 -0.840 0.000) 0.906 1.094 ( -1.064 2.554 0.000) 2.767 1.094 ( 1.064 2.554 0.000) 2.767 1.168 ( -3.149 -0.937 0.000) 3.286 1.168 ( 3.149 -0.937 0.000) 3.286 1.198 ( -0.236 0.053 0.000) 0.242 1.198 ( 0.236 0.053 0.000) 0.242 1.244 ( -0.391 -0.504 0.000) 0.638 1.244 ( 0.391 -0.504 0.000) 0.638 1.285 ( -1.511 -2.124 0.000) 2.607 1.285 ( 1.511 -2.124 0.000) 2.607 1.322 ( -0.441 -0.420 0.000) 0.609 1.322 ( 0.441 -0.420 0.000) 0.609 1.402 ( -1.202 -1.510 0.000) 1.930 1.402 ( 1.202 -1.510 0.000) 1.930 1.496 ( -0.469 0.906 0.000) 1.020 1.496 ( 0.469 0.906 0.000) 1.020 1.519 ( -0.221 -0.284 0.000) 0.360 1.519 ( 0.221 -0.284 0.000) 0.360 1.596 ( -0.087 0.892 0.000) 0.896 1.596 ( 0.087 0.892 0.000) 0.896 1.620 ( -0.547 -1.506 0.000) 1.603 1.620 ( 0.547 -1.506 0.000) 1.603 1.721 ( -0.104 1.284 0.000) 1.289 1.721 ( 0.104 1.284 0.000) 1.289 1.740 ( -0.013 -0.963 0.000) 0.963 1.740 ( 0.013 -0.963 0.000) 0.963 1.837 ( -0.208 1.300 0.000) 1.317 1.837 ( 0.208 1.300 0.000) 1.317 1.867 ( -1.675 -0.087 0.000) 1.678 1.867 ( 1.675 -0.087 0.000) 1.678 1.894 ( -1.345 -2.075 0.000) 2.473 1.894 ( 1.345 -2.075 0.000) 2.473 1.926 ( -0.935 0.658 0.000) 1.143 1.926 ( 0.935 0.658 0.000) 1.143 1.985 ( -1.216 -0.100 0.000) 1.220 1.985 ( 1.216 -0.100 0.000) 1.220 2.007 ( -0.333 0.739 0.000) 0.811 2.007 ( 0.333 0.739 0.000) 0.811 2.036 ( -0.042 -1.912 0.000) 1.913 2.036 ( 0.042 -1.912 0.000) 1.913 2.085 ( -0.633 0.302 0.000) 0.701 2.085 ( 0.633 0.302 0.000) 0.701 2.127 ( -0.218 0.034 0.000) 0.221 2.127 ( 0.218 0.034 0.000) 0.221 2.208 ( -0.019 -0.185 0.000) 0.186 2.208 ( 0.019 -0.185 0.000) 0.186 2.217 ( -0.656 -0.056 0.000) 0.658 2.217 ( 0.656 -0.056 0.000) 0.658 2.291 ( -0.020 0.198 0.000) 0.199 2.291 ( 0.020 0.198 0.000) 0.199 2.332 ( -0.071 0.241 0.000) 0.252 2.332 ( 0.071 0.241 0.000) 0.252 2.358 ( -0.172 0.571 0.000) 0.597 2.358 ( 0.172 0.571 0.000) 0.597 2.401 ( -0.004 -0.235 0.000) 0.235 2.401 ( 0.004 -0.235 0.000) 0.235 2.471 ( -0.371 0.658 0.000) 0.755 2.471 ( 0.371 0.658 0.000) 0.755 2.513 ( -0.388 1.523 0.000) 1.571 2.513 ( 0.388 1.523 0.000) 1.571 2.582 ( -0.067 -2.161 0.000) 2.162 2.582 ( 0.067 -2.161 0.000) 2.162 2.596 ( -0.518 0.030 0.000) 0.519 2.596 ( 0.518 0.030 0.000) 0.519 2.634 ( -0.068 0.070 0.000) 0.098 2.634 ( 0.068 0.070 0.000) 0.098 2.698 ( -0.003 0.456 0.000) 0.456 2.698 ( 0.003 0.456 0.000) 0.456 2.711 ( -0.010 1.889 0.000) 1.889 2.711 ( 0.010 1.889 0.000) 1.889 2.754 ( -0.214 -0.985 0.000) 1.008 2.754 ( 0.214 -0.985 0.000) 1.008 2.768 ( -0.081 1.836 0.000) 1.837 2.768 ( 0.081 1.836 0.000) 1.837 2.838 ( -1.369 -1.511 0.000) 2.038 2.838 ( 1.369 -1.511 0.000) 2.038 2.905 ( -0.460 -1.261 0.000) 1.342 2.905 ( 0.460 -1.261 0.000) 1.342 3.007 ( -0.701 0.021 0.000) 0.701 3.007 ( 0.701 0.021 0.000) 0.701 3.029 ( -0.043 -0.100 0.000) 0.109 3.029 ( 0.043 -0.100 0.000) 0.109 3.145 ( -0.002 -0.551 0.000) 0.551 3.145 ( 0.002 -0.551 0.000) 0.551 3.157 ( -0.003 -0.194 0.000) 0.194 3.157 ( 0.003 -0.194 0.000) 0.194 3.284 ( -0.007 -0.285 0.000) 0.285 3.284 ( 0.007 -0.285 0.000) 0.285 3.337 ( -0.009 0.123 0.000) 0.124 3.337 ( 0.009 0.123 0.000) 0.124 3.342 ( -0.155 0.056 0.000) 0.165 3.342 ( 0.155 0.056 0.000) 0.165 3.469 ( -0.027 0.370 0.000) 0.371 3.469 ( 0.027 0.370 0.000) 0.371 3.488 ( -0.151 1.026 0.000) 1.038 3.488 ( 0.151 1.026 0.000) 1.038 3.570 ( -0.580 -1.748 0.000) 1.842 3.570 ( 0.580 -1.748 0.000) 1.842 3.813 ( -0.034 0.037 0.000) 0.050 3.813 ( 0.034 0.037 0.000) 0.050 3.897 ( -0.021 -0.054 0.000) 0.058 3.897 ( 0.021 -0.054 0.000) 0.058 3.999 ( -0.830 0.417 0.000) 0.929 3.999 ( 0.830 0.417 0.000) 0.929 4.036 ( -0.458 -2.373 0.000) 2.417 4.036 ( 0.458 -2.373 0.000) 2.417 4.073 ( -0.161 1.929 0.000) 1.936 4.073 ( 0.161 1.929 0.000) 1.936 4.258 ( -2.614 1.876 0.000) 3.218 4.258 ( 2.614 1.876 0.000) 3.218 4.337 ( -2.133 -5.305 0.000) 5.718 4.337 ( 2.133 -5.305 0.000) 5.718 4.426 ( -0.026 0.613 0.000) 0.614 4.426 ( 0.026 0.613 0.000) 0.614 4.498 ( -0.114 0.168 0.000) 0.203 4.498 ( 0.114 0.168 0.000) 0.203 4.647 ( -1.304 1.583 0.000) 2.051 4.647 ( 1.304 1.583 0.000) 2.051 5.108 ( -0.046 0.491 0.000) 0.493 5.108 ( 0.046 0.491 0.000) 0.493 5.492 ( -0.212 -0.045 0.000) 0.217 5.492 ( 0.212 -0.045 0.000) 0.217 5.549 ( -0.176 0.093 0.000) 0.199 5.549 ( 0.176 0.093 0.000) 0.199 5.764 ( -0.052 0.116 0.000) 0.128 5.764 ( 0.052 0.116 0.000) 0.128 5.829 ( -0.482 -0.343 0.000) 0.592 5.829 ( 0.482 -0.343 0.000) 0.592 6.069 ( -0.692 -0.143 0.000) 0.706 6.069 ( 0.692 -0.143 0.000) 0.706 9.956 ( -0.003 -0.050 0.000) 0.050 9.956 ( 0.003 -0.050 0.000) 0.050 10.010 ( -0.000 -0.192 0.000) 0.192 10.010 ( 0.000 -0.192 0.000) 0.192 10.061 ( -0.001 0.011 0.000) 0.011 10.061 ( 0.001 0.011 0.000) 0.011 10.546 ( -0.001 0.053 0.000) 0.053 10.546 ( 0.001 0.053 0.000) 0.053 10.806 ( -0.022 0.072 0.000) 0.075 10.806 ( 0.022 0.072 0.000) 0.075 13.448 ( -0.111 0.073 0.000) 0.133 13.448 ( 0.111 0.073 0.000) 0.133 13.560 ( -0.079 0.324 0.000) 0.334 13.560 ( 0.079 0.324 0.000) 0.334 14.120 ( -2.706 0.242 0.000) 2.717 14.120 ( 2.706 0.242 0.000) 2.717 14.903 ( -0.161 1.239 0.000) 1.250 14.903 ( 0.161 1.239 0.000) 1.250 15.112 ( -0.045 -0.644 0.000) 0.646 15.112 ( 0.045 -0.644 0.000) 0.646 15.442 ( -0.036 -1.238 0.000) 1.239 15.442 ( 0.036 -1.238 0.000) 1.239 16.918 ( -0.129 0.083 0.000) 0.153 16.918 ( 0.129 0.083 0.000) 0.153 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 0.000 0.000 12.319) 12.319 0.277 ( 0.000 0.000 12.914) 12.914 0.491 ( 0.000 0.000 8.184) 8.184 0.519 ( 0.000 0.000 7.876) 7.876 0.565 ( 0.000 0.000 -2.032) 2.032 0.613 ( 0.000 0.000 13.890) 13.890 0.737 ( 0.000 0.000 1.498) 1.498 0.740 ( 0.000 0.000 -2.994) 2.994 0.794 ( 0.000 0.000 -3.332) 3.332 0.848 ( 0.000 0.000 4.094) 4.094 0.892 ( 0.000 0.000 3.518) 3.518 0.944 ( 0.000 0.000 0.356) 0.356 0.959 ( 0.000 0.000 -0.475) 0.475 1.006 ( 0.000 0.000 -4.599) 4.599 1.010 ( 0.000 0.000 3.603) 3.603 1.070 ( 0.000 0.000 0.573) 0.573 1.108 ( 0.000 0.000 2.850) 2.850 1.121 ( 0.000 0.000 -5.664) 5.664 1.201 ( 0.000 0.000 4.323) 4.323 1.215 ( 0.000 0.000 -0.347) 0.347 1.227 ( 0.000 0.000 -0.836) 0.836 1.257 ( 0.000 0.000 -4.993) 4.993 1.274 ( 0.000 0.000 2.259) 2.259 1.290 ( 0.000 0.000 3.781) 3.781 1.360 ( 0.000 0.000 -2.148) 2.148 1.390 ( 0.000 0.000 0.251) 0.251 1.395 ( 0.000 0.000 -4.392) 4.392 1.431 ( 0.000 0.000 2.481) 2.481 1.482 ( 0.000 0.000 -0.189) 0.189 1.500 ( 0.000 0.000 0.623) 0.623 1.546 ( 0.000 0.000 -0.713) 0.713 1.557 ( 0.000 0.000 3.678) 3.678 1.572 ( 0.000 0.000 -1.443) 1.443 1.617 ( 0.000 0.000 0.714) 0.714 1.629 ( 0.000 0.000 -3.951) 3.951 1.680 ( 0.000 0.000 2.338) 2.338 1.712 ( 0.000 0.000 -1.628) 1.628 1.714 ( 0.000 0.000 0.278) 0.278 1.751 ( 0.000 0.000 -2.651) 2.651 1.775 ( 0.000 0.000 2.044) 2.044 1.829 ( 0.000 0.000 2.728) 2.728 1.835 ( 0.000 0.000 -6.659) 6.659 1.849 ( 0.000 0.000 -0.803) 0.803 1.857 ( 0.000 0.000 -0.505) 0.505 1.881 ( 0.000 0.000 0.415) 0.415 1.892 ( 0.000 0.000 0.406) 0.406 1.924 ( 0.000 0.000 2.191) 2.191 1.932 ( 0.000 0.000 0.345) 0.345 1.967 ( 0.000 0.000 -1.356) 1.356 1.983 ( 0.000 0.000 -2.079) 2.079 1.990 ( 0.000 0.000 -0.306) 0.306 1.991 ( 0.000 0.000 -1.439) 1.439 2.032 ( 0.000 0.000 0.049) 0.049 2.034 ( 0.000 0.000 -2.508) 2.508 2.060 ( 0.000 0.000 -2.663) 2.663 2.080 ( 0.000 0.000 2.063) 2.063 2.165 ( 0.000 0.000 -3.005) 3.005 2.177 ( 0.000 0.000 -0.570) 0.570 2.184 ( 0.000 0.000 -3.894) 3.894 2.189 ( 0.000 0.000 -3.613) 3.613 2.217 ( 0.000 0.000 6.778) 6.778 2.246 ( 0.000 0.000 -1.699) 1.699 2.283 ( 0.000 0.000 0.476) 0.476 2.295 ( 0.000 0.000 2.158) 2.158 2.329 ( 0.000 0.000 3.073) 3.073 2.361 ( 0.000 0.000 -0.989) 0.989 2.382 ( 0.000 0.000 3.870) 3.870 2.387 ( 0.000 0.000 1.337) 1.337 2.422 ( 0.000 0.000 0.953) 0.953 2.430 ( 0.000 0.000 -0.009) 0.009 2.449 ( 0.000 0.000 -0.096) 0.096 2.503 ( 0.000 0.000 0.845) 0.845 2.512 ( 0.000 0.000 3.837) 3.837 2.563 ( 0.000 0.000 3.141) 3.141 2.574 ( 0.000 0.000 0.617) 0.617 2.580 ( 0.000 0.000 -0.963) 0.963 2.599 ( 0.000 0.000 -0.430) 0.430 2.600 ( 0.000 0.000 3.816) 3.816 2.625 ( 0.000 0.000 1.972) 1.972 2.641 ( 0.000 0.000 -0.112) 0.112 2.672 ( 0.000 0.000 2.425) 2.425 2.688 ( 0.000 0.000 -1.522) 1.522 2.692 ( 0.000 0.000 1.389) 1.389 2.723 ( 0.000 0.000 2.335) 2.335 2.724 ( 0.000 0.000 0.841) 0.841 2.733 ( 0.000 0.000 -1.049) 1.049 2.795 ( 0.000 0.000 -1.254) 1.254 2.797 ( 0.000 0.000 2.858) 2.858 2.802 ( 0.000 0.000 -2.373) 2.373 2.865 ( 0.000 0.000 -3.287) 3.287 2.899 ( 0.000 0.000 -2.052) 2.052 2.911 ( 0.000 0.000 -1.496) 1.496 2.941 ( 0.000 0.000 -3.546) 3.546 2.994 ( 0.000 0.000 3.858) 3.858 3.049 ( 0.000 0.000 1.958) 1.958 3.051 ( 0.000 0.000 2.079) 2.079 3.082 ( 0.000 0.000 -10.367) 10.367 3.147 ( 0.000 0.000 -2.993) 2.993 3.160 ( 0.000 0.000 -4.037) 4.037 3.168 ( 0.000 0.000 1.017) 1.017 3.182 ( 0.000 0.000 1.438) 1.438 3.252 ( 0.000 0.000 -5.321) 5.321 3.272 ( 0.000 0.000 -2.113) 2.113 3.289 ( 0.000 0.000 2.011) 2.011 3.308 ( 0.000 0.000 -3.700) 3.700 3.382 ( 0.000 0.000 -2.120) 2.120 3.434 ( 0.000 0.000 2.749) 2.749 3.457 ( 0.000 0.000 2.070) 2.070 3.492 ( 0.000 0.000 2.111) 2.111 3.577 ( 0.000 0.000 -0.412) 0.412 3.634 ( 0.000 0.000 2.080) 2.080 3.669 ( 0.000 0.000 -7.833) 7.833 3.702 ( 0.000 0.000 2.763) 2.763 3.799 ( 0.000 0.000 5.118) 5.118 3.954 ( 0.000 0.000 -0.989) 0.989 3.959 ( 0.000 0.000 2.597) 2.597 3.980 ( 0.000 0.000 0.293) 0.293 3.987 ( 0.000 0.000 2.861) 2.861 4.070 ( 0.000 0.000 5.195) 5.195 4.112 ( 0.000 0.000 4.234) 4.234 4.149 ( 0.000 0.000 3.526) 3.526 4.193 ( 0.000 0.000 6.556) 6.556 4.211 ( 0.000 0.000 -10.497) 10.497 4.235 ( 0.000 0.000 7.512) 7.512 4.287 ( 0.000 0.000 5.248) 5.248 4.304 ( 0.000 0.000 -5.626) 5.626 4.329 ( 0.000 0.000 -4.571) 4.571 4.349 ( 0.000 0.000 -8.959) 8.959 4.363 ( 0.000 0.000 -3.383) 3.383 4.479 ( 0.000 0.000 -8.597) 8.597 4.507 ( 0.000 0.000 -4.061) 4.061 4.535 ( 0.000 0.000 -4.938) 4.938 5.162 ( 0.000 0.000 6.706) 6.706 5.284 ( 0.000 0.000 11.332) 11.332 5.360 ( 0.000 0.000 -2.660) 2.660 5.552 ( 0.000 0.000 -1.595) 1.595 5.561 ( 0.000 0.000 7.753) 7.753 5.671 ( 0.000 0.000 4.132) 4.132 5.760 ( 0.000 0.000 -0.392) 0.392 5.773 ( 0.000 0.000 -0.194) 0.194 5.780 ( 0.000 0.000 0.135) 0.135 5.783 ( 0.000 0.000 -0.080) 0.080 5.932 ( 0.000 0.000 -6.827) 6.827 5.997 ( 0.000 0.000 -8.865) 8.865 10.032 ( 0.000 0.000 6.519) 6.519 10.054 ( 0.000 0.000 7.268) 7.268 10.131 ( 0.000 0.000 6.702) 6.702 10.150 ( 0.000 0.000 7.768) 7.768 10.399 ( 0.000 0.000 4.967) 4.967 10.439 ( 0.000 0.000 -9.134) 9.134 10.467 ( 0.000 0.000 -3.468) 3.468 10.588 ( 0.000 0.000 -8.648) 8.648 11.025 ( 0.000 0.000 45.196) 45.196 13.104 ( 0.000 0.000 16.868) 16.868 13.507 ( 0.000 0.000 12.775) 12.775 13.524 ( 0.000 0.000 3.526) 3.526 13.623 ( 0.000 0.000 11.655) 11.655 13.722 ( 0.000 0.000 -30.663) 30.663 13.890 ( 0.000 0.000 20.248) 20.248 13.931 ( 0.000 0.000 -36.090) 36.090 13.969 ( 0.000 0.000 -11.332) 11.332 14.183 ( 0.000 0.000 -12.258) 12.258 14.544 ( 0.000 0.000 -36.310) 36.310 14.876 ( 0.000 0.000 -18.600) 18.600 15.976 ( 0.000 0.000 30.926) 30.926 16.077 ( 0.000 0.000 29.297) 29.297 16.799 ( 0.000 0.000 -8.722) 8.722 16.857 ( 0.000 0.000 -8.331) 8.331 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 6.223 0.000 7.913) 10.067 0.374 ( 8.632 0.000 7.163) 11.217 0.501 ( -2.196 0.000 2.612) 3.412 0.529 ( 0.971 0.000 6.997) 7.064 0.579 ( 3.925 0.000 1.635) 4.252 0.650 ( 3.814 0.000 11.958) 12.552 0.688 ( -4.361 0.000 -0.101) 4.362 0.749 ( 1.289 0.000 3.818) 4.029 0.809 ( -2.509 0.000 -3.195) 4.062 0.830 ( -0.561 0.000 4.659) 4.693 0.854 ( -1.576 0.000 5.669) 5.884 0.921 ( -0.865 0.000 -2.875) 3.003 0.942 ( -0.457 0.000 0.066) 0.461 0.978 ( -5.544 0.000 1.199) 5.672 1.016 ( 0.729 0.000 3.174) 3.256 1.078 ( 0.737 0.000 -1.269) 1.467 1.106 ( -1.014 0.000 0.617) 1.187 1.141 ( 0.831 0.000 -5.140) 5.207 1.196 ( -0.699 0.000 -0.961) 1.188 1.212 ( 0.621 0.000 1.724) 1.833 1.230 ( 2.018 0.000 -0.157) 2.024 1.256 ( -0.294 0.000 -2.068) 2.089 1.261 ( -0.431 0.000 1.688) 1.742 1.296 ( 1.018 0.000 1.855) 2.116 1.371 ( -1.130 0.000 1.144) 1.608 1.386 ( -1.570 0.000 -3.740) 4.057 1.410 ( 3.261 0.000 -1.525) 3.600 1.451 ( 0.531 0.000 2.519) 2.574 1.480 ( -2.599 0.000 0.679) 2.686 1.485 ( 1.458 0.000 0.151) 1.466 1.511 ( -2.195 0.000 -2.107) 3.043 1.563 ( -0.520 0.000 -0.573) 0.773 1.592 ( 3.329 0.000 1.465) 3.637 1.618 ( -0.772 0.000 1.972) 2.117 1.623 ( -0.376 0.000 -1.400) 1.449 1.681 ( -1.408 0.000 -0.679) 1.563 1.689 ( 0.928 0.000 1.549) 1.806 1.722 ( -0.349 0.000 0.009) 0.350 1.739 ( -0.782 0.000 -1.940) 2.091 1.770 ( -1.448 0.000 0.805) 1.656 1.826 ( 0.347 0.000 -0.256) 0.431 1.832 ( -0.049 0.000 -1.655) 1.656 1.843 ( -1.778 0.000 0.550) 1.862 1.846 ( 0.167 0.000 -2.128) 2.134 1.885 ( 1.060 0.000 -0.244) 1.088 1.912 ( -0.306 0.000 0.187) 0.359 1.915 ( 1.118 0.000 -0.838) 1.398 1.948 ( -1.128 0.000 0.651) 1.302 1.953 ( -0.019 0.000 -0.684) 0.684 1.958 ( -0.465 0.000 -1.447) 1.520 1.992 ( -0.381 0.000 -1.928) 1.965 2.006 ( -0.811 0.000 -0.562) 0.987 2.052 ( 3.916 0.000 -0.979) 4.037 2.059 ( 2.242 0.000 -2.402) 3.286 2.084 ( 1.400 0.000 -1.378) 1.964 2.097 ( 1.135 0.000 1.417) 1.816 2.135 ( -1.283 0.000 -0.140) 1.291 2.148 ( -1.853 0.000 -1.785) 2.573 2.183 ( -0.448 0.000 -3.403) 3.432 2.195 ( -0.414 0.000 -0.057) 0.418 2.214 ( 0.330 0.000 4.776) 4.787 2.240 ( -0.844 0.000 0.446) 0.955 2.292 ( -0.204 0.000 0.749) 0.776 2.296 ( -1.099 0.000 3.265) 3.445 2.321 ( 2.342 0.000 -0.568) 2.410 2.358 ( -0.260 0.000 1.606) 1.627 2.382 ( 0.058 0.000 1.928) 1.929 2.390 ( -1.711 0.000 1.769) 2.461 2.416 ( 0.840 0.000 -0.607) 1.036 2.419 ( -0.527 0.000 0.265) 0.590 2.456 ( -0.531 0.000 0.290) 0.605 2.470 ( -1.969 0.000 1.676) 2.586 2.521 ( -0.307 0.000 2.228) 2.249 2.543 ( -1.823 0.000 2.619) 3.191 2.571 ( -0.076 0.000 1.081) 1.084 2.571 ( -0.027 0.000 1.146) 1.147 2.604 ( -0.435 0.000 3.173) 3.203 2.613 ( 0.576 0.000 -0.712) 0.916 2.618 ( 0.326 0.000 1.135) 1.181 2.644 ( 0.337 0.000 0.072) 0.345 2.664 ( 0.990 0.000 1.495) 1.793 2.676 ( -1.058 0.000 -0.613) 1.223 2.700 ( 0.275 0.000 3.069) 3.082 2.715 ( -0.686 0.000 1.576) 1.719 2.730 ( 0.278 0.000 0.639) 0.696 2.745 ( 0.804 0.000 -0.642) 1.029 2.785 ( 0.472 0.000 -0.421) 0.633 2.788 ( -0.665 0.000 1.045) 1.239 2.860 ( 2.021 0.000 -5.793) 6.136 2.881 ( 1.180 0.000 -1.494) 1.904 2.901 ( -0.413 0.000 -1.730) 1.779 2.923 ( 2.132 0.000 -2.782) 3.505 2.935 ( -0.600 0.000 -3.764) 3.812 2.993 ( -0.514 0.000 1.334) 1.430 3.046 ( -0.063 0.000 1.610) 1.611 3.050 ( -0.105 0.000 1.925) 1.928 3.113 ( 2.386 0.000 -7.183) 7.569 3.145 ( -0.232 0.000 -2.913) 2.922 3.168 ( 1.133 0.000 -4.505) 4.645 3.172 ( 0.476 0.000 -0.320) 0.574 3.180 ( -0.196 0.000 1.338) 1.352 3.245 ( -0.956 0.000 -6.128) 6.202 3.280 ( 0.780 0.000 -2.442) 2.564 3.306 ( -0.273 0.000 -3.681) 3.691 3.308 ( 1.940 0.000 2.098) 2.858 3.392 ( 1.190 0.000 -1.358) 1.806 3.409 ( -3.171 0.000 3.466) 4.698 3.453 ( -1.697 0.000 2.687) 3.178 3.462 ( 0.602 0.000 1.686) 1.790 3.543 ( -3.402 0.000 -0.907) 3.520 3.646 ( 1.162 0.000 -0.501) 1.265 3.670 ( 0.005 0.000 -7.618) 7.618 3.709 ( 0.940 0.000 4.143) 4.249 3.784 ( -2.007 0.000 5.532) 5.885 3.954 ( 0.099 0.000 0.743) 0.749 3.966 ( -0.569 0.000 1.246) 1.369 3.970 ( 0.940 0.000 0.845) 1.264 3.995 ( 0.079 0.000 2.095) 2.097 4.104 ( -0.252 0.000 1.080) 1.109 4.105 ( -0.612 0.000 3.605) 3.657 4.140 ( -0.350 0.000 2.702) 2.725 4.174 ( -1.804 0.000 5.607) 5.890 4.225 ( 2.838 0.000 -3.828) 4.765 4.264 ( -1.116 0.000 0.761) 1.351 4.306 ( 4.095 0.000 -2.499) 4.797 4.325 ( 1.156 0.000 -3.416) 3.606 4.344 ( 1.572 0.000 -3.500) 3.837 4.371 ( 1.593 0.000 -7.232) 7.405 4.384 ( 3.055 0.000 -3.677) 4.781 4.474 ( -0.668 0.000 -6.755) 6.788 4.505 ( -0.206 0.000 -3.494) 3.500 4.523 ( -1.223 0.000 -4.300) 4.471 5.179 ( 1.766 0.000 7.459) 7.665 5.265 ( -2.004 0.000 10.734) 10.919 5.393 ( 3.335 0.000 -2.634) 4.250 5.528 ( -2.652 0.000 -1.864) 3.241 5.578 ( 1.785 0.000 7.158) 7.377 5.655 ( -1.679 0.000 4.656) 4.949 5.765 ( 0.259 0.000 0.117) 0.285 5.775 ( -0.300 0.000 0.120) 0.323 5.783 ( 1.191 0.000 -1.028) 1.573 5.806 ( 1.355 0.000 -2.358) 2.719 5.933 ( 0.546 0.000 -6.935) 6.956 5.986 ( -1.169 0.000 -8.791) 8.869 10.033 ( 0.109 0.000 6.664) 6.665 10.048 ( -0.571 0.000 7.181) 7.204 10.133 ( 0.199 0.000 6.790) 6.793 10.146 ( -0.391 0.000 7.519) 7.529 10.419 ( 1.816 0.000 1.483) 2.344 10.442 ( 0.253 0.000 -8.698) 8.702 10.473 ( 0.792 0.000 -1.736) 1.908 10.564 ( -2.525 0.000 -5.990) 6.501 11.080 ( 6.632 0.000 50.633) 51.065 12.011 ( -61.301 0.000 78.338) 99.472 13.507 ( 0.999 0.000 10.850) 10.895 13.523 ( -0.124 0.000 4.742) 4.744 13.626 ( 2.453 0.000 9.672) 9.978 13.759 ( 0.860 0.000 -23.777) 23.793 13.842 ( 0.779 0.000 5.608) 5.662 14.024 ( 7.184 0.000 -27.684) 28.601 14.106 ( -5.718 0.000 -13.388) 14.558 14.295 ( -1.352 0.000 -33.753) 33.781 14.686 ( 12.837 0.000 -34.169) 36.501 14.868 ( -1.012 0.000 -20.259) 20.284 15.993 ( 1.791 0.000 30.471) 30.523 16.069 ( -1.244 0.000 28.603) 28.630 16.807 ( 0.895 0.000 -8.661) 8.708 16.848 ( -0.906 0.000 -8.374) 8.423 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -3.957 0.000 2.887) 4.898 0.425 ( 3.957 0.000 2.887) 4.898 0.524 ( -4.348 0.000 3.566) 5.623 0.524 ( 4.348 0.000 3.566) 5.623 0.608 ( -1.826 0.000 4.428) 4.790 0.608 ( 1.826 0.000 4.428) 4.790 0.737 ( -3.589 0.000 2.732) 4.510 0.737 ( 3.589 0.000 2.732) 4.510 0.823 ( -6.997 0.000 2.897) 7.573 0.823 ( 6.997 0.000 2.897) 7.573 0.851 ( -2.592 0.000 6.756) 7.236 0.851 ( 2.592 0.000 6.756) 7.236 0.931 ( -0.137 0.000 -0.456) 0.477 0.931 ( 0.137 0.000 -0.456) 0.477 1.043 ( -1.226 0.000 2.301) 2.607 1.043 ( 1.226 0.000 2.301) 2.607 1.124 ( -0.732 0.000 -5.082) 5.134 1.124 ( 0.732 0.000 -5.082) 5.134 1.206 ( -0.330 0.000 0.943) 0.999 1.206 ( 0.330 0.000 0.943) 0.999 1.253 ( -0.012 0.000 -1.570) 1.570 1.253 ( 0.012 0.000 -1.570) 1.570 1.299 ( -1.648 0.000 0.952) 1.903 1.299 ( 1.648 0.000 0.952) 1.903 1.351 ( -0.001 0.000 -0.199) 0.199 1.351 ( 0.001 0.000 -0.199) 0.199 1.442 ( -0.837 0.000 -0.725) 1.107 1.442 ( 0.837 0.000 -0.725) 1.107 1.476 ( -2.069 0.000 -1.124) 2.354 1.476 ( 2.069 0.000 -1.124) 2.354 1.532 ( -2.782 0.000 1.039) 2.970 1.532 ( 2.782 0.000 1.039) 2.970 1.608 ( -0.023 0.000 0.645) 0.646 1.608 ( 0.023 0.000 0.645) 0.646 1.657 ( -2.022 0.000 0.621) 2.115 1.657 ( 2.022 0.000 0.621) 2.115 1.709 ( -0.697 0.000 -0.322) 0.768 1.709 ( 0.697 0.000 -0.322) 0.768 1.740 ( -1.105 0.000 0.136) 1.113 1.740 ( 1.105 0.000 0.136) 1.113 1.822 ( -0.007 0.000 0.935) 0.935 1.822 ( 0.007 0.000 0.935) 0.935 1.843 ( -0.219 0.000 -2.363) 2.373 1.843 ( 0.219 0.000 -2.363) 2.373 1.908 ( -0.928 0.000 -1.001) 1.365 1.908 ( 0.928 0.000 -1.001) 1.365 1.926 ( -0.088 0.000 -0.925) 0.929 1.926 ( 0.088 0.000 -0.925) 0.929 1.950 ( -0.019 0.000 -0.678) 0.678 1.950 ( 0.019 0.000 -0.678) 0.678 1.998 ( -0.161 0.000 -0.324) 0.362 1.998 ( 0.161 0.000 -0.324) 0.362 2.089 ( -0.112 0.000 -1.074) 1.080 2.089 ( 0.112 0.000 -1.074) 1.080 2.108 ( -0.267 0.000 -1.684) 1.705 2.108 ( 0.267 0.000 -1.684) 1.705 2.122 ( -0.132 0.000 -0.926) 0.935 2.122 ( 0.132 0.000 -0.926) 0.935 2.184 ( -0.056 0.000 -0.498) 0.501 2.184 ( 0.056 0.000 -0.498) 0.501 2.222 ( -0.190 0.000 4.274) 4.278 2.222 ( 0.190 0.000 4.274) 4.278 2.290 ( -0.000 0.000 -0.122) 0.122 2.290 ( 0.000 0.000 -0.122) 0.122 2.356 ( -0.379 0.000 2.444) 2.473 2.356 ( 0.379 0.000 2.444) 2.473 2.373 ( -0.750 0.000 0.029) 0.750 2.373 ( 0.750 0.000 0.029) 0.750 2.413 ( -0.103 0.000 0.844) 0.850 2.413 ( 0.103 0.000 0.844) 0.850 2.451 ( -0.132 0.000 0.463) 0.482 2.451 ( 0.132 0.000 0.463) 0.482 2.518 ( -0.254 0.000 2.137) 2.152 2.518 ( 0.254 0.000 2.137) 2.152 2.570 ( -0.001 0.000 2.230) 2.230 2.570 ( 0.001 0.000 2.230) 2.230 2.608 ( -0.411 0.000 0.123) 0.429 2.608 ( 0.411 0.000 0.123) 0.429 2.639 ( -1.011 0.000 0.302) 1.055 2.639 ( 1.011 0.000 0.302) 1.055 2.672 ( -0.441 0.000 0.113) 0.455 2.672 ( 0.441 0.000 0.113) 0.455 2.699 ( -0.740 0.000 2.208) 2.329 2.699 ( 0.740 0.000 2.208) 2.329 2.751 ( -0.812 0.000 0.450) 0.928 2.751 ( 0.812 0.000 0.450) 0.928 2.781 ( -0.177 0.000 0.215) 0.278 2.781 ( 0.177 0.000 0.215) 0.278 2.881 ( -0.845 0.000 -2.591) 2.726 2.881 ( 0.845 0.000 -2.591) 2.726 2.915 ( -0.685 0.000 -3.851) 3.911 2.915 ( 0.685 0.000 -3.851) 3.911 2.967 ( -2.062 0.000 -1.139) 2.356 2.967 ( 2.062 0.000 -1.139) 2.356 3.048 ( -0.037 0.000 1.764) 1.765 3.048 ( 0.037 0.000 1.764) 1.765 3.138 ( -0.506 0.000 -3.155) 3.195 3.138 ( 0.506 0.000 -3.155) 3.195 3.176 ( -0.142 0.000 1.092) 1.101 3.176 ( 0.142 0.000 1.092) 1.101 3.212 ( -2.654 0.000 -7.732) 8.175 3.212 ( 2.654 0.000 -7.732) 8.175 3.296 ( -0.581 0.000 -3.212) 3.265 3.296 ( 0.581 0.000 -3.212) 3.265 3.351 ( -2.712 0.000 2.696) 3.824 3.351 ( 2.712 0.000 2.696) 3.824 3.424 ( -1.962 0.000 0.990) 2.198 3.424 ( 1.962 0.000 0.990) 2.198 3.484 ( -2.294 0.000 -0.041) 2.294 3.484 ( 2.294 0.000 -0.041) 2.294 3.665 ( -0.537 0.000 -5.896) 5.920 3.665 ( 0.537 0.000 -5.896) 5.920 3.739 ( -2.065 0.000 6.607) 6.922 3.739 ( 2.065 0.000 6.607) 6.922 3.958 ( -0.031 0.000 1.449) 1.449 3.958 ( 0.031 0.000 1.449) 1.449 3.988 ( -0.417 0.000 0.359) 0.550 3.988 ( 0.417 0.000 0.359) 0.550 4.097 ( -0.034 0.000 2.430) 2.430 4.097 ( 0.034 0.000 2.430) 2.430 4.144 ( -0.724 0.000 4.475) 4.533 4.144 ( 0.724 0.000 4.475) 4.533 4.252 ( -0.067 0.000 -1.754) 1.755 4.252 ( 0.067 0.000 -1.754) 1.755 4.336 ( -0.004 0.000 -4.405) 4.405 4.336 ( 0.004 0.000 -4.405) 4.405 4.378 ( -0.410 0.000 -5.511) 5.526 4.378 ( 0.410 0.000 -5.511) 5.526 4.448 ( -2.322 0.000 -4.264) 4.856 4.448 ( 2.322 0.000 -4.264) 4.856 4.504 ( -0.057 0.000 -3.012) 3.012 4.504 ( 0.057 0.000 -3.012) 3.012 5.221 ( -2.643 0.000 9.176) 9.549 5.221 ( 2.643 0.000 9.176) 9.549 5.464 ( -4.127 0.000 -2.338) 4.743 5.464 ( 4.127 0.000 -2.338) 4.743 5.617 ( -2.036 0.000 5.885) 6.227 5.617 ( 2.036 0.000 5.885) 6.227 5.769 ( -0.140 0.000 0.238) 0.276 5.769 ( 0.140 0.000 0.238) 0.276 5.807 ( -1.062 0.000 -2.171) 2.417 5.807 ( 1.062 0.000 -2.171) 2.417 5.957 ( -1.804 0.000 -8.245) 8.440 5.957 ( 1.804 0.000 -8.245) 8.440 10.038 ( -0.181 0.000 6.953) 6.955 10.038 ( 0.181 0.000 6.953) 6.955 10.138 ( -0.187 0.000 7.082) 7.084 10.138 ( 0.187 0.000 7.082) 7.084 10.442 ( -0.165 0.000 -6.865) 6.867 10.442 ( 0.165 0.000 -6.865) 6.867 10.508 ( -2.975 0.000 0.262) 2.986 10.508 ( 2.975 0.000 0.262) 2.986 11.311 ( -21.735 0.000 67.915) 71.308 11.311 ( 21.735 0.000 67.915) 71.308 13.520 ( -0.043 0.000 7.754) 7.755 13.520 ( 0.043 0.000 7.754) 7.755 13.696 ( -4.613 0.000 4.580) 6.501 13.696 ( 4.613 0.000 4.580) 6.501 13.964 ( -7.495 0.000 -13.546) 15.481 13.964 ( 7.495 0.000 -13.546) 15.481 14.171 ( -7.158 0.000 -34.293) 35.032 14.171 ( 7.158 0.000 -34.293) 35.032 14.828 ( -3.731 0.000 -25.502) 25.773 14.828 ( 3.731 0.000 -25.502) 25.773 16.033 ( -2.156 0.000 29.365) 29.444 16.033 ( 2.156 0.000 29.365) 29.444 16.827 ( -1.190 0.000 -8.515) 8.598 16.827 ( 1.190 0.000 -8.515) 8.598 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 0.000 4.912 9.101) 10.341 0.365 ( 0.000 8.545 5.276) 10.042 0.540 ( 0.000 2.902 4.177) 5.087 0.546 ( 0.000 4.766 3.523) 5.927 0.623 ( 0.000 4.383 0.410) 4.402 0.643 ( 0.000 3.728 12.598) 13.138 0.715 ( 0.000 -0.482 1.737) 1.803 0.783 ( 0.000 2.434 -1.912) 3.095 0.790 ( 0.000 -0.721 -3.933) 3.999 0.832 ( 0.000 -0.083 2.736) 2.737 0.911 ( 0.000 0.875 6.340) 6.400 0.934 ( 0.000 -1.756 1.241) 2.150 0.952 ( 0.000 -0.665 -0.811) 1.049 0.960 ( 0.000 -2.102 0.064) 2.103 1.023 ( 0.000 -0.416 -1.458) 1.516 1.093 ( 0.000 -1.380 1.960) 2.397 1.098 ( 0.000 2.570 1.088) 2.790 1.129 ( 0.000 0.543 -4.792) 4.822 1.176 ( 0.000 -1.887 1.052) 2.161 1.200 ( 0.000 -0.716 1.439) 1.608 1.215 ( 0.000 -3.775 -4.292) 5.716 1.233 ( 0.000 1.533 2.027) 2.542 1.282 ( 0.000 0.468 2.166) 2.216 1.301 ( 0.000 0.969 3.216) 3.359 1.367 ( 0.000 -1.418 -0.526) 1.513 1.387 ( 0.000 1.672 -0.974) 1.935 1.399 ( 0.000 -0.811 -0.806) 1.144 1.444 ( 0.000 0.848 1.521) 1.742 1.458 ( 0.000 -2.093 -0.857) 2.262 1.489 ( 0.000 -1.405 -1.528) 2.076 1.506 ( 0.000 -2.086 -0.643) 2.183 1.551 ( 0.000 -1.793 -0.331) 1.823 1.574 ( 0.000 0.632 1.765) 1.875 1.621 ( 0.000 0.664 2.297) 2.391 1.629 ( 0.000 -0.479 -2.811) 2.852 1.677 ( 0.000 -0.335 -0.645) 0.727 1.686 ( 0.000 -2.079 0.111) 2.082 1.725 ( 0.000 0.998 1.087) 1.476 1.738 ( 0.000 -1.472 -2.520) 2.919 1.762 ( 0.000 -1.060 1.019) 1.470 1.820 ( 0.000 -0.507 2.374) 2.428 1.844 ( 0.000 0.366 -2.824) 2.848 1.852 ( 0.000 -0.701 -1.101) 1.305 1.860 ( 0.000 0.498 0.004) 0.498 1.895 ( 0.000 0.884 0.059) 0.886 1.898 ( 0.000 0.614 -0.271) 0.672 1.933 ( 0.000 0.395 -0.704) 0.807 1.944 ( 0.000 1.842 1.432) 2.334 1.965 ( 0.000 0.451 -0.592) 0.744 1.977 ( 0.000 0.073 -1.919) 1.920 1.983 ( 0.000 -0.374 -1.947) 1.983 2.014 ( 0.000 0.774 -0.942) 1.219 2.023 ( 0.000 -0.212 -0.691) 0.723 2.041 ( 0.000 -1.356 -1.198) 1.809 2.060 ( 0.000 1.478 0.444) 1.543 2.102 ( 0.000 2.116 0.758) 2.248 2.130 ( 0.000 -2.117 -0.291) 2.137 2.145 ( 0.000 -0.969 -3.214) 3.357 2.182 ( 0.000 -0.620 -2.278) 2.361 2.187 ( 0.000 -0.434 3.348) 3.376 2.243 ( 0.000 0.851 0.424) 0.951 2.257 ( 0.000 0.020 0.241) 0.241 2.276 ( 0.000 0.403 0.758) 0.858 2.300 ( 0.000 -0.385 1.327) 1.382 2.305 ( 0.000 0.362 1.900) 1.934 2.354 ( 0.000 -0.327 2.230) 2.254 2.371 ( 0.000 -2.465 1.678) 2.981 2.386 ( 0.000 -1.690 -0.789) 1.865 2.420 ( 0.000 0.698 1.256) 1.437 2.456 ( 0.000 0.888 0.414) 0.980 2.473 ( 0.000 0.897 1.877) 2.080 2.477 ( 0.000 -1.016 1.659) 1.946 2.496 ( 0.000 -0.515 2.021) 2.086 2.542 ( 0.000 -0.974 2.796) 2.961 2.564 ( 0.000 0.232 1.304) 1.324 2.587 ( 0.000 -0.040 1.633) 1.634 2.594 ( 0.000 0.958 0.196) 0.978 2.616 ( 0.000 1.197 1.399) 1.841 2.631 ( 0.000 -1.196 0.428) 1.270 2.664 ( 0.000 -0.529 0.262) 0.590 2.666 ( 0.000 -1.612 -0.281) 1.636 2.678 ( 0.000 -0.362 1.828) 1.863 2.698 ( 0.000 3.483 1.289) 3.714 2.709 ( 0.000 0.129 -1.419) 1.425 2.737 ( 0.000 -0.197 2.045) 2.055 2.744 ( 0.000 1.643 1.781) 2.424 2.763 ( 0.000 0.053 0.970) 0.971 2.793 ( 0.000 -0.339 -1.136) 1.185 2.807 ( 0.000 0.222 0.759) 0.791 2.847 ( 0.000 -1.531 -2.718) 3.120 2.883 ( 0.000 -0.990 -3.278) 3.424 2.890 ( 0.000 -1.941 -1.704) 2.583 2.955 ( 0.000 1.376 -3.028) 3.326 3.030 ( 0.000 0.930 0.182) 0.947 3.050 ( 0.000 0.205 2.038) 2.048 3.053 ( 0.000 0.311 1.078) 1.122 3.101 ( 0.000 1.731 -7.454) 7.652 3.140 ( 0.000 -0.588 -2.114) 2.194 3.159 ( 0.000 -0.228 -3.050) 3.059 3.169 ( 0.000 -0.134 0.732) 0.745 3.180 ( 0.000 0.053 -0.760) 0.762 3.246 ( 0.000 -0.588 -5.150) 5.183 3.275 ( 0.000 0.109 -2.436) 2.439 3.297 ( 0.000 0.195 -1.793) 1.804 3.314 ( 0.000 1.076 -0.773) 1.325 3.372 ( 0.000 -0.252 -0.231) 0.341 3.419 ( 0.000 -1.682 2.048) 2.650 3.459 ( 0.000 -0.131 1.406) 1.412 3.489 ( 0.000 0.756 0.156) 0.772 3.541 ( 0.000 -3.127 -0.914) 3.258 3.641 ( 0.000 0.617 2.778) 2.845 3.673 ( 0.000 0.332 -7.363) 7.371 3.713 ( 0.000 0.426 1.157) 1.233 3.774 ( 0.000 -2.288 5.671) 6.115 3.960 ( 0.000 0.273 0.711) 0.761 3.961 ( 0.000 1.166 1.170) 1.652 3.987 ( 0.000 0.187 1.613) 1.624 3.993 ( 0.000 0.967 0.863) 1.296 4.060 ( 0.000 -1.190 5.107) 5.244 4.123 ( 0.000 -3.784 2.899) 4.767 4.129 ( 0.000 -1.271 3.961) 4.160 4.167 ( 0.000 -2.468 -0.478) 2.513 4.215 ( 0.000 -0.657 5.038) 5.081 4.271 ( 0.000 3.502 -0.355) 3.520 4.278 ( 0.000 3.637 -5.134) 6.292 4.323 ( 0.000 0.194 -9.621) 9.623 4.345 ( 0.000 -0.842 -3.392) 3.495 4.390 ( 0.000 3.254 -3.247) 4.598 4.394 ( 0.000 3.816 -3.481) 5.165 4.472 ( 0.000 -1.083 -6.507) 6.597 4.508 ( 0.000 0.299 -3.006) 3.021 4.512 ( 0.000 -1.557 -4.882) 5.124 5.181 ( 0.000 1.874 7.133) 7.375 5.275 ( 0.000 -0.852 10.343) 10.378 5.388 ( 0.000 2.686 -1.933) 3.309 5.540 ( 0.000 -1.382 -1.630) 2.138 5.569 ( 0.000 0.930 7.146) 7.206 5.657 ( 0.000 -1.419 4.197) 4.430 5.757 ( 0.000 0.018 0.171) 0.172 5.779 ( 0.000 0.306 -0.081) 0.317 5.786 ( 0.000 0.405 -0.996) 1.075 5.789 ( 0.000 0.663 -0.369) 0.759 5.933 ( 0.000 0.286 -6.666) 6.672 5.989 ( 0.000 -0.841 -8.668) 8.708 10.030 ( 0.000 -0.171 6.582) 6.584 10.048 ( 0.000 -0.569 7.232) 7.254 10.134 ( 0.000 0.273 6.931) 6.937 10.149 ( 0.000 -0.104 7.760) 7.761 10.409 ( 0.000 0.987 4.898) 4.996 10.438 ( 0.000 -0.034 -9.061) 9.061 10.464 ( 0.000 -0.292 -3.380) 3.392 10.564 ( 0.000 -2.524 -5.475) 6.029 11.034 ( 0.000 1.236 45.719) 45.736 11.940 ( 0.000 -59.029 79.216) 98.791 13.514 ( 0.000 1.680 11.965) 12.083 13.528 ( 0.000 0.428 3.492) 3.519 13.626 ( 0.000 2.247 10.566) 10.802 13.848 ( 0.000 3.328 -57.710) 57.805 13.856 ( 0.000 -3.420 18.514) 18.827 14.015 ( 0.000 4.082 -14.175) 14.751 14.250 ( 0.000 6.263 -14.620) 15.905 14.372 ( 0.000 15.058 -28.175) 31.946 14.487 ( 0.000 -4.709 -35.553) 35.864 14.804 ( 0.000 -7.492 -18.751) 20.192 15.984 ( 0.000 0.856 31.173) 31.185 16.066 ( 0.000 -1.118 29.759) 29.780 16.807 ( 0.000 0.850 -8.644) 8.686 16.854 ( 0.000 -0.328 -8.331) 8.338 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 6.156 6.280 4.179) 9.736 0.427 ( 7.295 6.218 5.412) 11.008 0.538 ( 1.004 1.882 5.249) 5.666 0.550 ( -0.702 4.153 3.339) 5.375 0.614 ( -0.361 3.248 -0.659) 3.334 0.681 ( 3.420 2.983 8.855) 9.951 0.703 ( -2.032 1.465 1.442) 2.890 0.761 ( -0.926 0.990 1.317) 1.890 0.812 ( -1.567 -0.059 1.677) 2.296 0.820 ( 0.436 -0.086 -0.059) 0.448 0.861 ( -2.707 -0.145 4.255) 5.045 0.903 ( -0.746 -1.050 0.341) 1.332 0.928 ( -1.884 -1.215 2.238) 3.168 0.968 ( -3.377 -1.719 2.593) 4.592 1.018 ( 0.607 0.700 0.344) 0.989 1.091 ( 0.138 1.227 -1.925) 2.287 1.102 ( -0.435 -0.313 1.162) 1.279 1.147 ( 0.743 -0.015 -4.833) 4.890 1.178 ( 0.462 -1.726 -0.286) 1.809 1.199 ( 0.442 -1.655 -1.437) 2.236 1.221 ( 0.954 -1.273 0.858) 1.808 1.245 ( -0.947 0.489 2.098) 2.353 1.256 ( 0.103 0.808 -0.130) 0.825 1.322 ( 1.215 1.517 1.632) 2.538 1.357 ( -0.656 -1.327 1.911) 2.417 1.375 ( -0.771 -0.881 -1.049) 1.572 1.411 ( 0.964 -0.201 -1.694) 1.959 1.450 ( 1.034 -0.438 1.018) 1.516 1.466 ( 0.665 -0.933 0.283) 1.180 1.484 ( -0.538 -0.912 -1.369) 1.730 1.518 ( -1.020 0.719 -1.575) 2.010 1.537 ( -0.543 -2.333 0.317) 2.416 1.597 ( 1.430 0.314 2.076) 2.540 1.603 ( 0.663 -0.733 -0.755) 1.244 1.623 ( -0.858 -0.135 1.219) 1.497 1.677 ( 0.060 -0.113 0.253) 0.284 1.699 ( -0.469 -0.021 -0.703) 0.846 1.708 ( 0.903 -0.325 0.598) 1.131 1.748 ( -1.069 -1.390 -0.736) 1.902 1.756 ( -0.549 0.337 -0.016) 0.645 1.813 ( -0.627 -0.824 -0.416) 1.116 1.829 ( 0.011 0.392 0.333) 0.515 1.843 ( -0.067 -0.150 -0.621) 0.643 1.867 ( -1.135 1.410 -1.218) 2.182 1.899 ( 0.723 -0.053 -1.403) 1.579 1.909 ( -0.693 -0.416 -1.922) 2.085 1.920 ( 0.666 1.178 0.616) 1.487 1.940 ( -1.279 0.142 -1.102) 1.695 1.955 ( 0.135 -0.187 0.870) 0.900 1.962 ( -0.195 0.118 -0.782) 0.814 1.996 ( -0.748 0.059 -1.476) 1.656 2.009 ( -1.540 0.162 -0.279) 1.574 2.039 ( 2.849 -0.632 -0.554) 2.971 2.052 ( 1.472 -0.750 -1.271) 2.084 2.081 ( 1.933 0.532 0.645) 2.106 2.118 ( 0.347 -0.039 1.085) 1.140 2.124 ( -0.138 0.149 -1.902) 1.913 2.146 ( 0.121 0.169 -1.665) 1.678 2.171 ( -0.787 -0.615 -2.777) 2.952 2.190 ( 0.727 -0.010 3.224) 3.305 2.230 ( -1.605 0.658 0.992) 1.998 2.246 ( -1.030 -0.238 2.402) 2.625 2.284 ( -0.510 0.382 0.269) 0.691 2.296 ( 1.573 -0.302 1.337) 2.087 2.324 ( 1.363 0.213 -0.616) 1.511 2.348 ( -0.497 -0.763 1.174) 1.485 2.365 ( -0.826 -1.480 1.576) 2.314 2.391 ( 0.234 -0.761 2.250) 2.387 2.406 ( -0.890 -0.147 -0.280) 0.945 2.440 ( -1.254 1.517 1.516) 2.484 2.459 ( -0.241 0.630 0.751) 1.010 2.482 ( -0.940 0.941 2.208) 2.578 2.519 ( 2.004 -0.484 2.495) 3.236 2.541 ( -0.178 0.171 0.621) 0.668 2.560 ( -0.656 0.738 0.961) 1.378 2.585 ( 0.119 -0.370 1.837) 1.878 2.601 ( 0.184 0.484 1.142) 1.254 2.614 ( 0.452 0.250 -0.071) 0.521 2.631 ( -0.363 -0.436 0.426) 0.710 2.650 ( 0.522 -0.382 0.247) 0.692 2.671 ( -0.134 0.645 -0.403) 0.773 2.682 ( -0.494 0.793 -0.219) 0.959 2.696 ( -0.159 0.249 1.605) 1.632 2.713 ( 0.002 0.963 1.661) 1.920 2.738 ( -0.006 -0.430 0.783) 0.893 2.749 ( 0.903 0.708 0.526) 1.262 2.769 ( 0.135 0.264 0.941) 0.986 2.790 ( -0.589 -0.656 0.209) 0.906 2.822 ( 2.052 -2.419 -1.216) 3.397 2.862 ( 1.414 -1.317 -3.297) 3.822 2.887 ( 0.084 -0.987 -1.466) 1.770 2.910 ( 1.745 -0.941 -1.995) 2.813 2.941 ( -1.070 0.659 -3.428) 3.651 3.013 ( -1.837 0.523 -0.530) 1.982 3.046 ( -0.195 0.035 1.528) 1.540 3.056 ( 0.034 0.434 1.990) 2.037 3.119 ( 1.397 0.484 -5.455) 5.652 3.140 ( -0.060 -0.491 -2.270) 2.323 3.164 ( 0.546 -0.383 -2.197) 2.295 3.172 ( 0.400 -0.126 -0.040) 0.421 3.182 ( 0.378 0.188 -2.611) 2.645 3.238 ( -0.955 -0.702 -6.165) 6.278 3.277 ( 0.284 -0.352 -2.382) 2.425 3.300 ( 0.079 -0.218 -2.930) 2.939 3.324 ( 1.147 1.122 0.703) 1.752 3.373 ( -0.163 -0.557 0.934) 1.100 3.405 ( -0.969 -0.873 0.770) 1.515 3.449 ( -1.247 -0.569 1.033) 1.716 3.482 ( -0.302 1.200 0.658) 1.401 3.515 ( -2.133 -1.895 -0.607) 2.917 3.651 ( 0.874 0.436 -0.609) 1.151 3.673 ( -0.008 0.308 -7.060) 7.067 3.719 ( 0.813 0.601 4.081) 4.205 3.770 ( -0.814 -1.478 6.000) 6.233 3.947 ( -0.498 0.562 1.489) 1.668 3.973 ( 0.314 0.420 1.600) 1.684 3.985 ( 0.596 0.972 0.154) 1.151 4.003 ( 0.220 0.730 0.499) 0.911 4.074 ( 0.969 -1.656 4.549) 4.937 4.110 ( -1.013 -1.250 3.332) 3.700 4.124 ( -0.264 -1.749 3.538) 3.956 4.166 ( -0.876 -1.796 3.746) 4.245 4.216 ( 0.750 -0.140 1.338) 1.541 4.276 ( 0.140 1.454 -1.655) 2.207 4.307 ( 0.723 1.045 -6.681) 6.801 4.314 ( 1.276 -0.858 -7.850) 7.999 4.369 ( 1.717 -0.577 -3.362) 3.818 4.392 ( 0.731 2.240 -4.388) 4.981 4.406 ( 0.925 2.457 -2.826) 3.857 4.470 ( -0.182 -0.474 -5.712) 5.734 4.492 ( -1.600 -1.528 -4.168) 4.719 4.518 ( 0.348 0.580 -3.069) 3.142 5.196 ( 1.568 1.695 7.736) 8.073 5.264 ( -1.245 -0.148 10.116) 10.194 5.411 ( 2.426 1.815 -2.254) 3.776 5.518 ( -2.239 -1.001 -1.815) 3.052 5.583 ( 1.341 0.529 6.641) 6.795 5.646 ( -1.136 -0.877 4.685) 4.900 5.762 ( 0.274 -0.039 0.353) 0.448 5.776 ( -0.214 0.125 0.379) 0.453 5.790 ( 0.823 0.474 -1.238) 1.560 5.808 ( 0.960 0.030 -2.102) 2.311 5.936 ( 0.647 0.440 -7.065) 7.108 5.981 ( -0.859 -0.535 -8.561) 8.620 10.029 ( -0.154 -0.412 6.514) 6.529 10.046 ( -0.184 -0.188 7.334) 7.339 10.134 ( 0.051 0.141 6.930) 6.932 10.148 ( -0.066 0.219 7.714) 7.718 10.421 ( 1.014 0.208 0.235) 1.062 10.435 ( -0.024 -0.568 -5.894) 5.922 10.475 ( 1.027 0.182 -3.023) 3.198 10.546 ( -1.925 -1.919 -2.804) 3.905 11.077 ( 5.054 0.029 50.024) 50.279 11.613 ( -26.288 -28.756 79.113) 88.186 13.509 ( -0.268 0.343 8.779) 8.790 13.542 ( 0.953 1.589 7.175) 7.410 13.648 ( 2.419 2.333 10.064) 10.611 13.785 ( -3.648 1.216 -8.328) 9.173 13.875 ( 0.769 2.561 -13.270) 13.537 14.000 ( 3.773 -1.087 -27.000) 27.284 14.157 ( -7.601 3.985 -15.576) 17.784 14.306 ( -6.699 -1.216 -35.947) 36.586 14.697 ( 11.913 0.967 -29.080) 31.440 14.827 ( 1.658 -3.841 -21.119) 21.530 15.997 ( 1.344 0.451 30.818) 30.851 16.060 ( -0.854 -0.861 29.444) 29.469 16.813 ( 0.647 0.604 -8.621) 8.667 16.847 ( -0.740 -0.169 -8.352) 8.387 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 6.867 0.880) 6.923 0.517 ( 0.000 5.254 4.969) 7.232 0.543 ( 0.000 1.968 3.766) 4.249 0.572 ( 0.000 5.928 -0.020) 5.928 0.624 ( 0.000 1.789 4.085) 4.459 0.628 ( -0.000 1.172 3.640) 3.823 0.736 ( 0.000 0.184 1.099) 1.114 0.743 ( 0.000 0.500 1.127) 1.233 0.799 ( 0.000 -2.413 2.989) 3.841 0.829 ( 0.000 -0.420 4.171) 4.192 0.849 ( -0.000 0.586 2.796) 2.857 0.865 ( 0.000 1.286 9.306) 9.395 0.914 ( 0.000 -1.037 2.200) 2.432 0.923 ( 0.000 -1.166 0.021) 1.166 1.033 ( 0.000 1.140 -0.429) 1.218 1.085 ( 0.000 0.746 1.202) 1.415 1.094 ( 0.000 0.463 -3.179) 3.213 1.146 ( 0.000 -0.440 -4.715) 4.736 1.191 ( 0.000 -0.168 -0.485) 0.513 1.207 ( -0.000 -2.939 -2.672) 3.971 1.221 ( 0.000 0.244 0.679) 0.722 1.232 ( 0.000 -1.436 1.930) 2.406 1.278 ( 0.000 -1.092 -1.311) 1.706 1.330 ( 0.000 0.884 1.876) 2.074 1.347 ( 0.000 0.565 2.276) 2.345 1.366 ( 0.000 0.131 -0.118) 0.176 1.441 ( -0.000 0.188 -1.694) 1.704 1.448 ( 0.000 -2.122 -0.882) 2.298 1.467 ( 0.000 1.068 -0.337) 1.119 1.485 ( 0.000 1.007 -0.560) 1.153 1.506 ( 0.000 -2.373 -0.213) 2.382 1.522 ( 0.000 -1.298 1.583) 2.047 1.597 ( 0.000 -0.286 -0.494) 0.571 1.607 ( 0.000 -0.062 2.217) 2.217 1.660 ( -0.000 0.200 1.122) 1.140 1.662 ( 0.000 -0.403 1.764) 1.810 1.702 ( 0.000 -0.456 -2.104) 2.153 1.717 ( 0.000 0.057 0.868) 0.870 1.731 ( 0.000 -0.370 -0.133) 0.394 1.740 ( 0.000 0.816 -0.707) 1.080 1.808 ( 0.000 -0.990 -0.087) 0.994 1.836 ( 0.000 0.460 0.671) 0.813 1.838 ( -0.000 0.796 -1.769) 1.940 1.854 ( 0.000 0.669 -1.526) 1.666 1.897 ( 0.000 -1.059 -3.258) 3.426 1.909 ( 0.000 0.244 -1.226) 1.250 1.924 ( 0.000 -1.124 -1.355) 1.760 1.930 ( 0.000 0.393 0.597) 0.715 1.956 ( 0.000 0.483 -0.404) 0.629 1.962 ( 0.000 1.000 -0.256) 1.033 1.987 ( 0.000 -0.044 1.115) 1.116 1.996 ( -0.000 -1.083 -1.544) 1.886 2.057 ( 0.000 -2.010 0.664) 2.117 2.088 ( 0.000 0.203 -0.403) 0.451 2.093 ( -0.000 -0.424 -0.441) 0.612 2.117 ( 0.000 0.075 -1.417) 1.419 2.131 ( 0.000 0.139 0.196) 0.240 2.147 ( 0.000 1.615 -2.587) 3.049 2.157 ( -0.000 -1.105 -1.555) 1.908 2.204 ( 0.000 0.444 0.039) 0.446 2.217 ( -0.000 0.453 4.876) 4.897 2.225 ( 0.000 -0.784 2.543) 2.662 2.281 ( 0.000 0.504 -1.151) 1.256 2.318 ( 0.000 1.276 0.624) 1.420 2.336 ( 0.000 -1.877 0.911) 2.087 2.349 ( 0.000 -0.815 1.333) 1.562 2.352 ( 0.000 -2.172 -0.646) 2.266 2.380 ( 0.000 1.319 1.800) 2.231 2.402 ( 0.000 1.900 3.000) 3.551 2.429 ( 0.000 -0.814 0.707) 1.078 2.464 ( 0.000 1.735 2.531) 3.069 2.464 ( -0.000 1.013 0.059) 1.015 2.535 ( -0.000 0.908 1.938) 2.140 2.538 ( 0.000 1.833 1.517) 2.379 2.559 ( 0.000 -0.020 1.229) 1.229 2.584 ( 0.000 -0.637 1.278) 1.428 2.604 ( 0.000 -0.249 1.016) 1.046 2.623 ( 0.000 0.286 -0.327) 0.435 2.629 ( 0.000 0.048 -1.252) 1.253 2.650 ( 0.000 0.480 -0.347) 0.592 2.672 ( 0.000 0.957 -0.492) 1.076 2.675 ( -0.000 0.011 0.429) 0.429 2.696 ( 0.000 -0.467 2.146) 2.196 2.707 ( -0.000 1.355 2.241) 2.619 2.746 ( 0.000 -0.444 0.592) 0.740 2.758 ( 0.000 0.672 0.581) 0.888 2.766 ( 0.000 -0.832 0.224) 0.861 2.782 ( 0.000 -0.122 0.213) 0.245 2.852 ( 0.000 -3.542 -3.598) 5.049 2.883 ( 0.000 -1.639 -3.089) 3.497 2.891 ( -0.000 0.533 -0.699) 0.879 2.898 ( 0.000 -0.704 -0.820) 1.081 2.968 ( 0.000 -0.141 -1.714) 1.720 2.971 ( -0.000 -0.401 -2.811) 2.840 3.044 ( 0.000 -0.045 1.557) 1.558 3.056 ( 0.000 0.506 2.083) 2.144 3.132 ( 0.000 -0.434 -2.596) 2.632 3.139 ( 0.000 -0.193 -2.538) 2.545 3.169 ( 0.000 -0.580 0.527) 0.783 3.176 ( 0.000 -0.087 0.863) 0.868 3.207 ( -0.000 -0.731 -7.685) 7.720 3.212 ( 0.000 -0.197 -7.922) 7.924 3.282 ( 0.000 -0.978 -2.704) 2.875 3.299 ( 0.000 -0.108 -3.031) 3.033 3.348 ( 0.000 0.231 1.982) 1.996 3.357 ( 0.000 0.178 1.740) 1.749 3.410 ( -0.000 -1.091 -0.458) 1.183 3.422 ( 0.000 -0.683 -0.128) 0.695 3.484 ( -0.000 0.230 0.189) 0.298 3.489 ( 0.000 0.569 0.828) 1.005 3.662 ( 0.000 -0.120 -4.643) 4.645 3.672 ( 0.000 0.482 -5.894) 5.914 3.735 ( 0.000 0.147 7.493) 7.495 3.753 ( 0.000 0.233 5.765) 5.770 3.943 ( 0.000 0.515 1.791) 1.864 3.976 ( 0.000 0.028 1.626) 1.626 3.995 ( 0.000 1.447 0.654) 1.588 4.001 ( 0.000 0.603 -1.262) 1.398 4.087 ( 0.000 -0.952 5.163) 5.250 4.096 ( 0.000 -1.191 3.072) 3.295 4.122 ( 0.000 -0.786 4.623) 4.689 4.153 ( 0.000 -0.424 3.918) 3.941 4.226 ( 0.000 -0.220 -0.604) 0.643 4.272 ( 0.000 0.480 0.662) 0.817 4.314 ( 0.000 -0.148 -9.595) 9.596 4.331 ( 0.000 -2.491 -7.270) 7.685 4.391 ( 0.000 -0.622 -6.296) 6.327 4.396 ( 0.000 2.275 -1.999) 3.029 4.433 ( 0.000 -0.442 -1.897) 1.948 4.457 ( 0.000 -2.275 -3.501) 4.175 4.473 ( 0.000 1.098 -6.195) 6.291 4.521 ( 0.000 1.011 -2.066) 2.300 5.228 ( 0.000 0.905 9.053) 9.098 5.235 ( -0.000 1.152 9.043) 9.116 5.462 ( -0.000 -0.041 -1.954) 1.954 5.471 ( 0.000 0.401 -2.466) 2.498 5.604 ( 0.000 -0.613 5.767) 5.800 5.627 ( 0.000 0.353 5.617) 5.628 5.764 ( 0.000 -0.070 0.317) 0.325 5.773 ( 0.000 0.207 0.657) 0.689 5.807 ( 0.000 0.126 -2.053) 2.057 5.809 ( -0.000 -0.097 -2.048) 2.050 5.955 ( 0.000 -0.066 -8.451) 8.451 5.962 ( -0.000 0.247 -7.768) 7.772 10.027 ( 0.000 -0.643 6.454) 6.486 10.044 ( 0.000 0.174 7.429) 7.431 10.135 ( 0.000 -0.024 6.939) 6.940 10.148 ( 0.000 0.571 7.661) 7.682 10.427 ( 0.000 -0.972 -8.365) 8.421 10.443 ( 0.000 -0.554 -2.091) 2.163 10.496 ( 0.000 -0.539 -2.631) 2.685 10.511 ( 0.000 -0.232 3.401) 3.409 11.237 ( 0.000 -6.125 63.459) 63.754 11.243 ( -0.000 -5.952 63.904) 64.180 13.506 ( 0.000 -0.113 8.357) 8.358 13.551 ( 0.000 1.851 8.208) 8.415 13.697 ( -0.000 1.079 7.418) 7.496 13.726 ( 0.000 2.320 3.253) 3.996 13.925 ( 0.000 -1.687 -16.135) 16.223 14.027 ( 0.000 1.648 -8.656) 8.812 14.097 ( 0.000 -3.184 -42.673) 42.792 14.200 ( 0.000 -0.072 -33.989) 33.989 14.809 ( 0.000 -0.841 -23.441) 23.456 14.837 ( 0.000 0.310 -26.015) 26.016 16.019 ( 0.000 -0.761 30.172) 30.181 16.043 ( -0.000 0.371 29.664) 29.666 16.825 ( -0.000 -0.023 -8.672) 8.672 16.833 ( 0.000 0.362 -8.298) 8.306 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 5.234 3.201) 6.136 0.471 ( 0.000 1.947 0.728) 2.079 0.600 ( 0.000 1.199 1.996) 2.329 0.601 ( 0.000 2.250 0.558) 2.319 0.674 ( 0.000 1.411 3.507) 3.780 0.700 ( 0.000 -0.658 2.853) 2.928 0.747 ( 0.000 4.530 1.085) 4.658 0.782 ( 0.000 -0.151 -4.082) 4.085 0.833 ( 0.000 2.977 0.733) 3.066 0.849 ( 0.000 1.052 0.794) 1.318 0.891 ( 0.000 -1.198 4.046) 4.220 0.905 ( 0.000 -1.096 7.991) 8.066 0.928 ( 0.000 -1.650 1.448) 2.195 0.933 ( 0.000 -1.809 0.549) 1.891 1.030 ( 0.000 1.660 -1.492) 2.232 1.067 ( 0.000 -1.691 -1.904) 2.547 1.132 ( 0.000 0.465 -2.571) 2.612 1.136 ( 0.000 -0.059 -2.371) 2.371 1.156 ( 0.000 -1.361 -1.325) 1.900 1.158 ( 0.000 -0.357 1.324) 1.371 1.221 ( 0.000 2.686 4.364) 5.125 1.268 ( 0.000 2.670 1.084) 2.881 1.270 ( 0.000 -2.066 3.549) 4.107 1.331 ( 0.000 2.322 3.020) 3.809 1.331 ( 0.000 -3.250 1.149) 3.447 1.368 ( 0.000 -1.727 0.862) 1.930 1.406 ( 0.000 0.576 0.875) 1.048 1.421 ( 0.000 -1.489 -0.739) 1.662 1.443 ( 0.000 -0.210 -1.332) 1.348 1.460 ( 0.000 -1.666 -2.166) 2.733 1.502 ( 0.000 0.961 -0.612) 1.140 1.520 ( 0.000 -1.301 -0.451) 1.377 1.579 ( 0.000 0.425 -0.836) 0.938 1.602 ( 0.000 -1.921 -1.740) 2.592 1.642 ( 0.000 1.373 2.575) 2.918 1.662 ( 0.000 -0.796 1.569) 1.760 1.678 ( 0.000 0.536 -1.578) 1.667 1.702 ( 0.000 -2.031 -1.337) 2.432 1.735 ( 0.000 0.177 1.446) 1.457 1.744 ( 0.000 -0.952 0.352) 1.015 1.816 ( 0.000 0.162 1.002) 1.015 1.826 ( 0.000 -0.948 -0.175) 0.964 1.860 ( 0.000 0.497 -1.046) 1.158 1.864 ( 0.000 -0.018 0.785) 0.785 1.901 ( 0.000 0.061 -1.241) 1.243 1.902 ( 0.000 -0.052 -1.336) 1.337 1.948 ( 0.000 0.966 -1.635) 1.899 1.958 ( 0.000 -0.115 -0.238) 0.264 1.984 ( 0.000 0.953 0.418) 1.041 1.988 ( 0.000 0.458 -0.926) 1.033 2.000 ( 0.000 1.674 -0.749) 1.834 2.004 ( 0.000 -0.835 -0.691) 1.084 2.008 ( 0.000 -0.587 -0.368) 0.692 2.032 ( 0.000 -0.700 -1.262) 1.444 2.083 ( 0.000 0.822 2.013) 2.175 2.095 ( 0.000 -0.892 3.301) 3.419 2.147 ( 0.000 0.943 -2.888) 3.038 2.154 ( 0.000 1.805 -2.090) 2.762 2.172 ( 0.000 -0.100 -0.582) 0.590 2.183 ( 0.000 -0.256 2.158) 2.173 2.237 ( 0.000 -0.743 4.512) 4.573 2.248 ( 0.000 -0.589 0.169) 0.613 2.282 ( 0.000 0.326 1.221) 1.264 2.304 ( 0.000 -1.119 -1.633) 1.980 2.310 ( 0.000 0.974 2.381) 2.572 2.337 ( 0.000 -2.079 1.927) 2.835 2.354 ( 0.000 1.427 1.181) 1.852 2.378 ( 0.000 1.265 -0.656) 1.425 2.412 ( 0.000 -0.532 0.295) 0.609 2.438 ( 0.000 -1.716 -0.999) 1.986 2.450 ( 0.000 -0.708 3.787) 3.853 2.465 ( 0.000 -1.725 2.864) 3.344 2.527 ( 0.000 1.585 -0.091) 1.588 2.543 ( 0.000 0.061 1.883) 1.884 2.572 ( 0.000 0.258 1.300) 1.325 2.578 ( 0.000 -0.355 -0.694) 0.779 2.615 ( 0.000 0.691 -0.096) 0.698 2.624 ( 0.000 1.447 1.585) 2.146 2.626 ( 0.000 -0.359 0.515) 0.628 2.644 ( 0.000 -0.437 0.940) 1.037 2.666 ( 0.000 0.289 -0.907) 0.952 2.675 ( 0.000 -1.070 -0.556) 1.206 2.719 ( 0.000 1.704 -1.574) 2.320 2.733 ( 0.000 0.338 0.472) 0.580 2.746 ( 0.000 1.122 1.930) 2.233 2.773 ( 0.000 -1.008 0.324) 1.058 2.780 ( 0.000 0.974 0.221) 0.999 2.783 ( 0.000 0.996 0.297) 1.039 2.812 ( 0.000 0.096 -0.980) 0.985 2.820 ( 0.000 -1.176 -1.241) 1.710 2.859 ( 0.000 -0.704 -1.844) 1.974 2.866 ( 0.000 -0.849 -2.513) 2.653 2.985 ( 0.000 1.824 -2.097) 2.779 3.018 ( 0.000 -1.568 -1.349) 2.069 3.056 ( 0.000 0.380 2.126) 2.159 3.059 ( 0.000 0.147 1.586) 1.593 3.124 ( 0.000 0.443 -2.410) 2.451 3.130 ( 0.000 -0.430 -1.511) 1.571 3.161 ( 0.000 0.409 -0.197) 0.453 3.165 ( 0.000 -0.171 0.833) 0.851 3.192 ( 0.000 1.481 -6.729) 6.890 3.226 ( 0.000 -1.696 -6.752) 6.961 3.278 ( 0.000 0.383 -2.715) 2.742 3.290 ( 0.000 -0.782 -3.333) 3.424 3.343 ( 0.000 1.691 0.366) 1.730 3.369 ( 0.000 -0.890 -0.328) 0.948 3.400 ( 0.000 0.375 0.909) 0.983 3.430 ( 0.000 -2.520 -0.448) 2.560 3.504 ( 0.000 0.540 -0.011) 0.540 3.509 ( 0.000 -0.282 0.192) 0.341 3.658 ( 0.000 1.178 0.575) 1.311 3.675 ( 0.000 -0.353 -5.188) 5.200 3.717 ( 0.000 0.229 2.272) 2.283 3.733 ( 0.000 -1.779 6.098) 6.352 3.972 ( 0.000 1.141 1.240) 1.685 3.981 ( 0.000 0.398 2.217) 2.253 3.999 ( 0.000 0.866 0.897) 1.246 4.008 ( 0.000 -0.068 1.160) 1.162 4.041 ( 0.000 0.024 4.460) 4.460 4.067 ( 0.000 -2.263 2.572) 3.425 4.113 ( 0.000 -1.227 3.729) 3.925 4.120 ( 0.000 -0.191 4.041) 4.046 4.211 ( 0.000 0.276 0.648) 0.705 4.250 ( 0.000 -3.202 -3.625) 4.837 4.314 ( 0.000 -0.194 -5.820) 5.824 4.314 ( 0.000 -0.488 -9.441) 9.454 4.391 ( 0.000 3.686 -3.731) 5.245 4.432 ( 0.000 -0.529 -4.620) 4.650 4.435 ( 0.000 1.447 -3.396) 3.691 4.450 ( 0.000 -0.593 -1.732) 1.831 4.505 ( 0.000 0.617 -3.762) 3.812 4.514 ( 0.000 0.003 -2.000) 2.000 5.221 ( 0.000 2.175 8.112) 8.398 5.254 ( 0.000 -1.448 9.240) 9.352 5.446 ( 0.000 3.328 -1.624) 3.703 5.502 ( 0.000 -2.684 -1.609) 3.129 5.593 ( 0.000 1.605 5.868) 6.084 5.625 ( 0.000 -1.861 4.758) 5.109 5.764 ( 0.000 0.666 0.549) 0.864 5.777 ( 0.000 -0.526 0.586) 0.787 5.795 ( 0.000 0.357 -1.526) 1.567 5.797 ( 0.000 0.149 -0.894) 0.906 5.945 ( 0.000 1.063 -7.237) 7.315 5.968 ( 0.000 -1.306 -8.096) 8.200 10.029 ( 0.000 0.131 6.770) 6.771 10.036 ( 0.000 -0.613 7.037) 7.064 10.140 ( 0.000 0.373 7.398) 7.407 10.146 ( 0.000 -0.241 7.685) 7.688 10.431 ( 0.000 1.067 -0.997) 1.460 10.438 ( 0.000 -0.011 -8.337) 8.337 10.464 ( 0.000 0.836 1.066) 1.355 10.506 ( 0.000 -3.292 2.375) 4.059 11.088 ( 0.000 5.355 50.542) 50.825 11.283 ( 0.000 -18.670 66.235) 68.816 13.538 ( 0.000 0.540 4.380) 4.413 13.540 ( 0.000 0.661 8.346) 8.372 13.687 ( 0.000 4.365 11.963) 12.734 13.776 ( 0.000 -4.988 15.618) 16.395 13.939 ( 0.000 6.552 -50.036) 50.463 14.046 ( 0.000 -2.949 -32.914) 33.045 14.354 ( 0.000 5.264 -20.345) 21.015 14.452 ( 0.000 -2.951 -21.277) 21.480 14.483 ( 0.000 5.906 -22.691) 23.447 14.635 ( 0.000 -9.746 -19.251) 21.578 16.007 ( 0.000 1.602 31.373) 31.414 16.039 ( 0.000 -1.753 30.739) 30.789 16.826 ( 0.000 1.104 -8.491) 8.563 16.844 ( 0.000 -0.781 -8.379) 8.416 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 6.232 2.704 4.727) 8.276 0.521 ( 4.705 2.060 -0.308) 5.145 0.590 ( 0.384 1.085 2.821) 3.047 0.618 ( 0.038 4.726 3.513) 5.888 0.672 ( 0.506 1.110 0.008) 1.220 0.718 ( 0.715 0.446 2.571) 2.706 0.741 ( 0.240 2.032 -2.429) 3.176 0.775 ( -4.475 0.546 1.316) 4.697 0.815 ( -1.676 0.490 -0.302) 1.772 0.826 ( -1.176 0.101 1.597) 1.986 0.854 ( -0.111 0.423 1.503) 1.565 0.883 ( -1.626 -1.011 3.019) 3.575 0.923 ( -1.473 -0.613 6.333) 6.531 0.926 ( -1.761 -1.114 5.999) 6.351 1.041 ( 1.340 1.914 -2.925) 3.744 1.084 ( 1.932 -1.831 -2.499) 3.651 1.120 ( -1.417 0.927 -1.585) 2.319 1.129 ( -0.390 -0.648 -1.904) 2.049 1.159 ( 0.365 -0.142 0.062) 0.396 1.170 ( 1.020 -1.200 -0.901) 1.815 1.209 ( -0.017 -0.194 3.059) 3.065 1.267 ( -1.402 1.352 0.568) 2.029 1.273 ( -0.309 0.818 -0.003) 0.875 1.331 ( 0.660 -1.245 3.771) 4.025 1.344 ( -0.195 0.258 1.934) 1.961 1.355 ( 0.714 -0.807 1.035) 1.494 1.406 ( -0.383 0.272 -1.294) 1.377 1.433 ( 0.993 -1.476 -0.040) 1.779 1.449 ( -0.347 -0.718 -1.712) 1.888 1.466 ( 1.375 -0.504 -0.187) 1.477 1.500 ( -0.325 -0.877 0.653) 1.141 1.526 ( 0.409 -0.151 -1.305) 1.376 1.590 ( 0.434 -0.268 -1.058) 1.174 1.602 ( 1.052 -0.313 -0.133) 1.105 1.630 ( -0.677 1.047 2.641) 2.920 1.661 ( -0.147 -1.420 1.336) 1.955 1.692 ( 0.661 0.057 -1.303) 1.462 1.710 ( 0.501 -0.839 -1.309) 1.633 1.727 ( 0.573 0.423 1.537) 1.694 1.760 ( 0.267 -0.253 0.440) 0.573 1.808 ( -0.476 0.210 -0.915) 1.053 1.824 ( 0.553 -0.809 0.483) 1.092 1.854 ( -0.407 1.047 -0.930) 1.458 1.875 ( 0.501 -0.587 0.022) 0.772 1.890 ( -0.751 0.144 -1.696) 1.861 1.910 ( -0.230 0.315 -1.490) 1.540 1.938 ( -1.898 0.131 -1.761) 2.593 1.943 ( -1.370 0.425 -0.535) 1.531 1.955 ( -1.164 -0.344 -0.211) 1.232 1.964 ( -0.230 0.514 0.067) 0.567 1.984 ( -1.452 -0.943 -0.814) 1.913 2.012 ( 0.077 0.481 1.117) 1.219 2.030 ( 0.344 -0.868 0.197) 0.954 2.048 ( 2.177 0.488 0.549) 2.297 2.092 ( 1.668 -0.146 0.691) 1.811 2.111 ( 0.362 0.271 1.644) 1.706 2.135 ( -0.530 0.731 -2.368) 2.534 2.154 ( -1.213 -0.342 -0.534) 1.369 2.168 ( 0.753 1.044 -3.727) 3.943 2.196 ( 0.743 -0.076 2.589) 2.695 2.225 ( -1.804 -0.664 1.360) 2.355 2.236 ( -0.561 -0.443 3.047) 3.130 2.287 ( 0.293 0.227 1.454) 1.501 2.301 ( -0.056 0.257 0.256) 0.367 2.316 ( 0.989 -1.123 -0.838) 1.715 2.336 ( -0.319 -0.069 -0.333) 0.466 2.374 ( 0.028 1.633 -0.329) 1.666 2.384 ( 1.754 0.687 2.603) 3.214 2.404 ( -0.295 0.055 1.086) 1.127 2.434 ( -0.430 -1.992 2.268) 3.049 2.468 ( 1.430 0.136 1.649) 2.187 2.483 ( 1.834 -0.954 3.263) 3.863 2.530 ( 0.295 1.268 1.219) 1.783 2.549 ( 0.318 0.740 -0.851) 1.171 2.568 ( -0.586 -0.566 1.516) 1.720 2.578 ( -0.152 -0.235 -0.146) 0.315 2.601 ( -1.022 -0.327 0.689) 1.275 2.618 ( -0.229 0.120 1.281) 1.307 2.628 ( 0.029 0.762 0.184) 0.785 2.643 ( 0.443 -0.245 -0.410) 0.651 2.668 ( 0.175 -0.103 -0.360) 0.413 2.690 ( 0.790 -0.833 -0.235) 1.172 2.712 ( -0.638 1.669 -0.971) 2.034 2.737 ( 0.249 0.344 0.870) 0.968 2.740 ( -0.257 1.263 0.421) 1.356 2.768 ( -0.324 0.043 0.363) 0.489 2.777 ( -0.388 0.104 -0.017) 0.403 2.788 ( 0.072 1.010 1.365) 1.700 2.800 ( -0.257 -0.174 -1.243) 1.281 2.829 ( 0.329 -1.948 -1.835) 2.696 2.872 ( 1.479 -0.282 -1.516) 2.137 2.890 ( 2.092 -1.039 -1.107) 2.585 2.966 ( -1.869 1.864 -2.691) 3.770 3.000 ( -1.997 -1.579 -1.841) 3.142 3.049 ( -0.408 0.186 1.783) 1.838 3.063 ( 0.132 0.253 2.249) 2.267 3.124 ( -0.002 0.031 -2.107) 2.107 3.131 ( 0.088 -0.325 -2.188) 2.213 3.161 ( -0.013 0.023 0.424) 0.424 3.169 ( 0.450 -0.079 0.343) 0.572 3.189 ( -0.170 0.831 -6.823) 6.876 3.217 ( -0.904 -1.499 -7.719) 7.915 3.273 ( -0.375 -0.084 -3.023) 3.047 3.293 ( 0.203 -0.387 -2.775) 2.810 3.347 ( 0.460 1.286 0.691) 1.531 3.368 ( -0.284 -0.733 0.433) 0.898 3.395 ( -0.288 0.351 -0.300) 0.544 3.418 ( -1.137 -2.012 -0.983) 2.512 3.497 ( -0.418 0.457 0.549) 0.828 3.505 ( -0.394 0.219 0.577) 0.732 3.659 ( 0.064 0.360 -1.530) 1.573 3.677 ( 0.202 0.033 -4.963) 4.967 3.726 ( 0.915 0.319 5.040) 5.132 3.741 ( 0.663 -1.232 5.919) 6.082 3.972 ( 0.022 1.591 1.408) 2.125 3.983 ( 0.169 0.610 2.359) 2.442 4.001 ( 0.127 0.481 0.703) 0.861 4.011 ( -0.021 -0.283 0.225) 0.362 4.044 ( 0.531 -1.122 3.964) 4.154 4.073 ( 0.419 -1.237 3.508) 3.743 4.120 ( 0.986 -0.788 4.792) 4.955 4.134 ( 0.948 0.629 4.856) 4.987 4.208 ( -0.431 -1.355 -2.972) 3.295 4.246 ( 0.074 -2.185 -2.915) 3.644 4.311 ( 0.144 0.020 -10.379) 10.380 4.337 ( 1.485 -0.629 -4.056) 4.365 4.360 ( -1.948 1.443 0.413) 2.459 4.421 ( -1.230 0.809 -3.626) 3.913 4.438 ( -0.242 0.640 -3.839) 3.899 4.447 ( -0.598 -0.836 -3.979) 4.109 4.496 ( 0.231 0.802 -5.412) 5.476 4.531 ( 0.864 0.491 -2.559) 2.745 5.230 ( 0.927 1.763 8.379) 8.613 5.256 ( 0.043 -0.843 9.183) 9.221 5.451 ( 0.567 2.274 -1.781) 2.943 5.492 ( -0.993 -1.804 -1.838) 2.760 5.595 ( 0.153 0.652 5.713) 5.752 5.628 ( 0.209 -0.864 4.999) 5.078 5.766 ( 0.118 0.377 0.577) 0.699 5.778 ( 0.124 -0.040 0.922) 0.932 5.797 ( 0.412 0.365 -1.618) 1.709 5.805 ( 0.438 -0.371 -1.654) 1.751 5.948 ( 0.359 0.788 -7.651) 7.700 5.968 ( -0.101 -0.843 -7.903) 7.948 10.022 ( -0.454 -0.243 6.354) 6.375 10.042 ( 0.318 -0.155 7.466) 7.475 10.137 ( -0.141 0.112 7.153) 7.156 10.152 ( 0.411 0.134 8.040) 8.052 10.420 ( -0.808 -0.256 -8.293) 8.336 10.433 ( -0.355 0.298 2.586) 2.627 10.480 ( 1.086 0.396 -3.250) 3.449 10.506 ( -0.043 -1.883 3.984) 4.407 11.102 ( 1.658 3.362 51.996) 52.131 11.234 ( -4.623 -12.518 63.244) 64.637 13.517 ( -0.832 0.347 8.007) 8.057 13.566 ( 1.186 0.718 7.338) 7.467 13.705 ( 1.828 3.535 12.742) 13.349 13.782 ( 0.317 -2.021 16.169) 16.298 13.913 ( -2.667 2.409 -41.946) 42.100 13.998 ( -3.021 -0.654 -34.273) 34.412 14.197 ( -9.435 0.435 -20.421) 22.499 14.270 ( -8.573 -1.284 -28.392) 29.686 14.708 ( 10.394 0.382 -22.000) 24.335 14.764 ( 8.279 -2.300 -23.431) 24.957 16.008 ( 0.092 0.586 31.219) 31.225 16.043 ( 0.369 -0.751 30.478) 30.489 16.826 ( -0.015 0.636 -8.598) 8.622 16.841 ( -0.217 -0.370 -8.276) 8.287 ======================= Grid point 37 (18/27) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 1.373 4.291) 4.505 0.584 ( 0.000 2.237 5.746) 6.166 0.601 ( 0.000 3.032 -2.284) 3.795 0.646 ( 0.000 1.893 2.464) 3.107 0.659 ( 0.000 1.974 2.590) 3.256 0.680 ( 0.000 2.196 0.084) 2.198 0.741 ( 0.000 0.162 0.167) 0.232 0.742 ( 0.000 0.213 -1.508) 1.523 0.787 ( 0.000 2.047 1.677) 2.647 0.810 ( 0.000 -1.248 4.379) 4.553 0.847 ( -0.000 -3.259 3.120) 4.512 0.868 ( 0.000 0.941 1.322) 1.623 0.892 ( 0.000 -1.093 4.539) 4.669 0.928 ( 0.000 1.174 7.108) 7.204 1.063 ( 0.000 1.323 -4.257) 4.458 1.090 ( 0.000 1.059 -4.137) 4.270 1.123 ( -0.000 -0.502 -3.118) 3.158 1.125 ( 0.000 0.982 3.906) 4.027 1.152 ( 0.000 -2.647 -2.393) 3.569 1.204 ( 0.000 -0.663 0.599) 0.894 1.214 ( -0.000 1.520 -0.498) 1.599 1.223 ( 0.000 -0.602 0.410) 0.728 1.266 ( 0.000 -0.339 -0.372) 0.503 1.341 ( 0.000 0.663 3.078) 3.149 1.351 ( 0.000 -0.243 2.400) 2.412 1.357 ( 0.000 -0.798 1.167) 1.414 1.405 ( 0.000 -1.465 -1.085) 1.823 1.434 ( 0.000 -0.943 0.239) 0.973 1.454 ( 0.000 -1.894 -3.124) 3.653 1.489 ( -0.000 -0.449 2.262) 2.306 1.490 ( 0.000 0.420 -0.072) 0.426 1.519 ( 0.000 0.916 -1.688) 1.921 1.603 ( 0.000 0.711 -0.522) 0.882 1.612 ( -0.000 0.547 2.682) 2.737 1.641 ( -0.000 -1.353 0.837) 1.591 1.650 ( 0.000 -0.801 2.759) 2.873 1.688 ( 0.000 -0.676 -1.923) 2.039 1.730 ( 0.000 0.041 -0.729) 0.730 1.735 ( 0.000 1.290 1.110) 1.702 1.747 ( 0.000 -0.188 -0.561) 0.592 1.810 ( 0.000 1.249 -1.484) 1.940 1.841 ( 0.000 -1.140 0.251) 1.167 1.845 ( -0.000 0.817 -0.271) 0.861 1.872 ( 0.000 0.797 -1.124) 1.378 1.892 ( -0.000 -1.365 -1.406) 1.960 1.892 ( 0.000 1.056 -3.032) 3.211 1.910 ( 0.000 -0.526 -1.215) 1.324 1.921 ( 0.000 -1.299 0.145) 1.307 1.961 ( -0.000 -0.143 -1.146) 1.155 1.963 ( 0.000 -0.465 1.741) 1.802 1.974 ( 0.000 -0.605 -1.887) 1.982 2.008 ( 0.000 1.577 0.896) 1.814 2.029 ( 0.000 -0.883 1.485) 1.727 2.086 ( 0.000 -0.529 0.965) 1.101 2.098 ( -0.000 0.573 2.160) 2.235 2.114 ( 0.000 -0.408 0.874) 0.965 2.131 ( 0.000 0.550 -1.641) 1.731 2.147 ( 0.000 -0.426 -2.528) 2.563 2.172 ( -0.000 1.166 -3.743) 3.920 2.199 ( 0.000 -1.487 -3.231) 3.557 2.204 ( 0.000 -0.263 4.309) 4.317 2.231 ( 0.000 0.735 4.927) 4.982 2.285 ( 0.000 -0.298 1.506) 1.535 2.309 ( 0.000 -1.203 0.764) 1.425 2.326 ( 0.000 0.732 -2.311) 2.424 2.338 ( 0.000 0.009 -1.418) 1.418 2.357 ( 0.000 0.925 -0.167) 0.940 2.409 ( 0.000 1.215 2.611) 2.880 2.417 ( 0.000 0.007 3.813) 3.813 2.419 ( -0.000 -0.335 1.787) 1.818 2.490 ( 0.000 1.416 2.404) 2.790 2.495 ( -0.000 1.405 3.103) 3.406 2.543 ( 0.000 -0.373 2.500) 2.528 2.550 ( 0.000 0.589 0.495) 0.770 2.559 ( 0.000 -1.347 -0.223) 1.365 2.570 ( 0.000 0.065 -1.490) 1.492 2.588 ( 0.000 -1.074 0.534) 1.199 2.618 ( 0.000 -0.464 0.745) 0.878 2.633 ( 0.000 0.333 0.072) 0.341 2.651 ( 0.000 0.047 -0.709) 0.711 2.668 ( 0.000 -0.870 -0.105) 0.876 2.698 ( -0.000 0.648 -0.406) 0.765 2.701 ( 0.000 0.961 -0.556) 1.111 2.740 ( 0.000 1.988 1.780) 2.668 2.741 ( -0.000 -0.081 -0.390) 0.398 2.762 ( 0.000 0.689 -0.060) 0.692 2.772 ( 0.000 0.064 0.582) 0.585 2.789 ( 0.000 1.209 1.197) 1.701 2.802 ( 0.000 -1.957 -2.667) 3.308 2.831 ( 0.000 -2.549 -0.906) 2.705 2.899 ( 0.000 0.214 1.244) 1.262 2.908 ( -0.000 0.762 0.038) 0.763 2.955 ( 0.000 -0.957 -3.405) 3.537 2.960 ( -0.000 -0.476 -4.558) 4.583 3.045 ( 0.000 0.124 1.712) 1.716 3.064 ( 0.000 0.302 2.542) 2.560 3.124 ( 0.000 -0.331 -1.743) 1.774 3.132 ( 0.000 -0.382 -2.744) 2.770 3.160 ( 0.000 -0.182 0.584) 0.612 3.176 ( 0.000 0.073 1.380) 1.382 3.188 ( 0.000 -0.895 -7.321) 7.375 3.205 ( 0.000 -0.411 -9.438) 9.447 3.269 ( 0.000 -0.330 -3.148) 3.165 3.295 ( 0.000 -0.181 -2.456) 2.463 3.358 ( -0.000 0.612 1.248) 1.390 3.358 ( 0.000 -0.043 1.211) 1.212 3.396 ( -0.000 -0.375 -1.961) 1.996 3.402 ( 0.000 -0.988 -1.155) 1.519 3.493 ( 0.000 0.468 1.002) 1.106 3.501 ( 0.000 0.458 0.891) 1.002 3.659 ( 0.000 -0.121 -2.866) 2.868 3.679 ( 0.000 0.234 -4.943) 4.949 3.738 ( 0.000 0.064 7.358) 7.358 3.748 ( 0.000 -0.412 5.611) 5.626 3.972 ( 0.000 2.234 1.980) 2.985 3.986 ( 0.000 1.019 1.753) 2.027 4.004 ( 0.000 -0.700 -0.569) 0.902 4.005 ( -0.000 -0.491 1.407) 1.490 4.053 ( 0.000 -1.753 3.216) 3.662 4.076 ( 0.000 -0.017 4.437) 4.437 4.133 ( 0.000 -0.511 6.059) 6.081 4.143 ( 0.000 1.801 5.263) 5.562 4.201 ( 0.000 -2.882 -5.768) 6.448 4.252 ( 0.000 -2.165 -3.660) 4.253 4.313 ( 0.000 -0.174 -9.980) 9.982 4.326 ( 0.000 1.866 -0.006) 1.866 4.378 ( -0.000 0.024 3.057) 3.058 4.392 ( 0.000 -1.974 -4.525) 4.936 4.435 ( 0.000 0.115 -4.183) 4.185 4.438 ( 0.000 0.369 -6.721) 6.731 4.502 ( 0.000 1.165 -7.062) 7.158 4.539 ( 0.000 0.623 -2.503) 2.579 5.244 ( 0.000 0.567 8.868) 8.886 5.253 ( -0.000 0.602 8.930) 8.950 5.462 ( 0.000 0.024 -1.601) 1.601 5.477 ( 0.000 0.194 -2.401) 2.409 5.597 ( 0.000 -0.221 5.580) 5.585 5.630 ( 0.000 0.069 5.240) 5.241 5.767 ( 0.000 0.223 0.596) 0.637 5.780 ( 0.000 0.345 1.159) 1.210 5.804 ( 0.000 -0.291 -1.994) 2.015 5.807 ( -0.000 -0.133 -1.914) 1.918 5.954 ( 0.000 -0.021 -8.413) 8.413 5.965 ( 0.000 0.091 -7.399) 7.400 10.017 ( 0.000 -0.313 6.155) 6.162 10.045 ( 0.000 -0.005 7.670) 7.670 10.136 ( 0.000 0.075 7.062) 7.062 10.156 ( 0.000 0.295 8.250) 8.255 10.412 ( 0.000 -0.499 -8.716) 8.730 10.429 ( 0.000 -0.619 3.581) 3.634 10.491 ( 0.000 -0.070 -5.611) 5.612 10.505 ( 0.000 -0.296 6.720) 6.727 11.148 ( 0.000 -2.723 56.654) 56.720 11.155 ( -0.000 -2.694 56.891) 56.955 13.509 ( 0.000 0.210 9.222) 9.224 13.577 ( 0.000 0.747 9.006) 9.037 13.731 ( -0.000 2.008 15.363) 15.494 13.778 ( 0.000 2.864 10.114) 10.512 13.884 ( 0.000 -2.553 -27.075) 27.195 13.975 ( 0.000 -3.546 -33.753) 33.939 14.105 ( 0.000 1.080 -28.030) 28.051 14.186 ( 0.000 -0.794 -33.215) 33.225 14.803 ( 0.000 0.010 -22.355) 22.355 14.843 ( 0.000 0.326 -25.485) 25.487 16.009 ( 0.000 -0.303 31.039) 31.041 16.047 ( 0.000 0.153 30.238) 30.238 16.826 ( 0.000 0.029 -8.742) 8.742 16.839 ( 0.000 0.180 -8.131) 8.133 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 -5.615) 5.615 0.498 ( 0.000 0.000 5.615) 5.615 0.498 ( 0.000 0.000 -9.876) 9.876 0.498 ( 0.000 0.000 9.876) 9.876 0.600 ( 0.000 0.000 -7.035) 7.035 0.600 ( 0.000 0.000 7.035) 7.035 0.727 ( 0.000 0.000 -1.595) 1.595 0.727 ( 0.000 0.000 1.595) 1.595 0.848 ( 0.000 0.000 -6.273) 6.273 0.848 ( 0.000 0.000 6.273) 6.273 0.918 ( 0.000 0.000 -2.878) 2.878 0.918 ( 0.000 0.000 2.878) 2.878 1.031 ( 0.000 0.000 -1.722) 1.722 1.031 ( 0.000 0.000 1.722) 1.722 1.036 ( 0.000 0.000 -4.730) 4.730 1.036 ( 0.000 0.000 4.730) 4.730 1.124 ( 0.000 0.000 -7.196) 7.196 1.124 ( 0.000 0.000 7.196) 7.196 1.156 ( 0.000 0.000 -2.849) 2.849 1.156 ( 0.000 0.000 2.849) 2.849 1.265 ( 0.000 0.000 -1.254) 1.254 1.265 ( 0.000 0.000 1.254) 1.254 1.282 ( 0.000 0.000 -6.166) 6.166 1.282 ( 0.000 0.000 6.166) 6.166 1.389 ( 0.000 0.000 -3.873) 3.873 1.389 ( 0.000 0.000 3.873) 3.873 1.437 ( 0.000 0.000 -7.224) 7.224 1.437 ( 0.000 0.000 7.224) 7.224 1.497 ( 0.000 0.000 -1.971) 1.971 1.497 ( 0.000 0.000 1.971) 1.971 1.552 ( 0.000 0.000 -1.682) 1.682 1.552 ( 0.000 0.000 1.682) 1.682 1.597 ( 0.000 0.000 -1.070) 1.070 1.597 ( 0.000 0.000 1.070) 1.070 1.640 ( 0.000 0.000 -3.357) 3.357 1.640 ( 0.000 0.000 3.357) 3.357 1.711 ( 0.000 0.000 -1.842) 1.842 1.711 ( 0.000 0.000 1.842) 1.842 1.717 ( 0.000 0.000 -1.137) 1.137 1.717 ( 0.000 0.000 1.137) 1.137 1.840 ( 0.000 0.000 -0.462) 0.462 1.840 ( 0.000 0.000 0.462) 0.462 1.861 ( 0.000 0.000 -3.426) 3.426 1.861 ( 0.000 0.000 3.426) 3.426 1.883 ( 0.000 0.000 -0.412) 0.412 1.883 ( 0.000 0.000 0.412) 0.412 1.917 ( 0.000 0.000 -2.319) 2.319 1.917 ( 0.000 0.000 2.319) 2.319 1.973 ( 0.000 0.000 -0.281) 0.281 1.973 ( 0.000 0.000 0.281) 0.281 1.987 ( 0.000 0.000 -2.092) 2.092 1.987 ( 0.000 0.000 2.092) 2.092 2.008 ( 0.000 0.000 -0.143) 0.143 2.008 ( 0.000 0.000 0.143) 0.143 2.064 ( 0.000 0.000 -5.108) 5.108 2.064 ( 0.000 0.000 5.108) 5.108 2.134 ( 0.000 0.000 -2.197) 2.197 2.134 ( 0.000 0.000 2.197) 2.197 2.144 ( 0.000 0.000 -0.873) 0.873 2.144 ( 0.000 0.000 0.873) 0.873 2.263 ( 0.000 0.000 -2.100) 2.100 2.263 ( 0.000 0.000 2.100) 2.100 2.319 ( 0.000 0.000 -3.224) 3.224 2.319 ( 0.000 0.000 3.224) 3.224 2.382 ( 0.000 0.000 -1.537) 1.537 2.382 ( 0.000 0.000 1.537) 1.537 2.389 ( 0.000 0.000 -4.037) 4.037 2.389 ( 0.000 0.000 4.037) 4.037 2.439 ( 0.000 0.000 -0.699) 0.699 2.439 ( 0.000 0.000 0.699) 0.699 2.481 ( 0.000 0.000 -3.381) 3.381 2.481 ( 0.000 0.000 3.381) 3.381 2.571 ( 0.000 0.000 -0.095) 0.095 2.571 ( 0.000 0.000 0.095) 0.095 2.580 ( 0.000 0.000 -0.050) 0.050 2.580 ( 0.000 0.000 0.050) 0.050 2.637 ( 0.000 0.000 -4.166) 4.166 2.637 ( 0.000 0.000 4.166) 4.166 2.666 ( 0.000 0.000 -1.209) 1.209 2.666 ( 0.000 0.000 1.209) 1.209 2.680 ( 0.000 0.000 -4.571) 4.571 2.680 ( 0.000 0.000 4.571) 4.571 2.703 ( 0.000 0.000 -2.074) 2.074 2.703 ( 0.000 0.000 2.074) 2.074 2.751 ( 0.000 0.000 -0.769) 0.769 2.751 ( 0.000 0.000 0.769) 0.769 2.757 ( 0.000 0.000 -2.680) 2.680 2.757 ( 0.000 0.000 2.680) 2.680 2.837 ( 0.000 0.000 -5.656) 5.656 2.837 ( 0.000 0.000 5.656) 5.656 2.877 ( 0.000 0.000 -1.755) 1.755 2.877 ( 0.000 0.000 1.755) 1.755 2.906 ( 0.000 0.000 -4.075) 4.075 2.906 ( 0.000 0.000 4.075) 4.075 3.079 ( 0.000 0.000 -3.496) 3.496 3.079 ( 0.000 0.000 3.496) 3.496 3.098 ( 0.000 0.000 -2.603) 2.603 3.098 ( 0.000 0.000 2.603) 2.603 3.125 ( 0.000 0.000 -5.480) 5.480 3.125 ( 0.000 0.000 5.480) 5.480 3.212 ( 0.000 0.000 -3.031) 3.031 3.212 ( 0.000 0.000 3.031) 3.031 3.233 ( 0.000 0.000 -3.294) 3.294 3.233 ( 0.000 0.000 3.294) 3.294 3.336 ( 0.000 0.000 -2.267) 2.267 3.336 ( 0.000 0.000 2.267) 2.267 3.522 ( 0.000 0.000 -5.579) 5.579 3.522 ( 0.000 0.000 5.579) 5.579 3.530 ( 0.000 0.000 -4.974) 4.974 3.530 ( 0.000 0.000 4.974) 4.974 3.545 ( 0.000 0.000 -2.636) 2.636 3.545 ( 0.000 0.000 2.636) 2.636 3.898 ( 0.000 0.000 -6.423) 6.423 3.898 ( 0.000 0.000 6.423) 6.423 3.952 ( 0.000 0.000 -7.088) 7.088 3.952 ( 0.000 0.000 7.088) 7.088 4.013 ( 0.000 0.000 -2.893) 2.893 4.013 ( 0.000 0.000 2.893) 2.893 4.055 ( 0.000 0.000 -9.854) 9.854 4.055 ( 0.000 0.000 9.854) 9.854 4.205 ( 0.000 0.000 -6.742) 6.742 4.205 ( 0.000 0.000 6.742) 6.742 4.223 ( 0.000 0.000 -5.625) 5.625 4.223 ( 0.000 0.000 5.625) 5.625 4.261 ( 0.000 0.000 -5.943) 5.943 4.261 ( 0.000 0.000 5.943) 5.943 4.338 ( 0.000 0.000 -6.686) 6.686 4.338 ( 0.000 0.000 6.686) 6.686 4.393 ( 0.000 0.000 -6.793) 6.793 4.393 ( 0.000 0.000 6.793) 6.793 4.415 ( 0.000 0.000 -6.325) 6.325 4.415 ( 0.000 0.000 6.325) 6.325 5.288 ( 0.000 0.000 -4.687) 4.687 5.288 ( 0.000 0.000 4.687) 4.687 5.474 ( 0.000 0.000 -6.296) 6.296 5.474 ( 0.000 0.000 6.296) 6.296 5.747 ( 0.000 0.000 -8.890) 8.890 5.747 ( 0.000 0.000 8.890) 8.890 5.752 ( 0.000 0.000 -0.814) 0.814 5.752 ( 0.000 0.000 0.814) 0.814 5.785 ( 0.000 0.000 -0.817) 0.817 5.785 ( 0.000 0.000 0.817) 0.817 5.817 ( 0.000 0.000 -7.014) 7.014 5.817 ( 0.000 0.000 7.014) 7.014 10.219 ( 0.000 0.000 -10.612) 10.612 10.219 ( 0.000 0.000 10.612) 10.612 10.245 ( 0.000 0.000 -10.021) 10.021 10.245 ( 0.000 0.000 10.021) 10.021 10.318 ( 0.000 0.000 -10.072) 10.072 10.318 ( 0.000 0.000 10.072) 10.072 10.363 ( 0.000 0.000 -11.592) 11.592 10.363 ( 0.000 0.000 11.592) 11.592 12.411 ( 0.000 0.000 -72.007) 72.007 12.411 ( 0.000 0.000 72.007) 72.007 13.576 ( 0.000 0.000 -25.074) 25.074 13.576 ( 0.000 0.000 25.074) 25.074 13.664 ( 0.000 0.000 -8.676) 8.676 13.664 ( 0.000 0.000 8.676) 8.676 13.846 ( 0.000 0.000 -18.148) 18.148 13.846 ( 0.000 0.000 18.148) 18.148 13.946 ( 0.000 0.000 -19.612) 19.612 13.946 ( 0.000 0.000 19.612) 19.612 14.387 ( 0.000 0.000 -25.523) 25.523 14.387 ( 0.000 0.000 25.523) 25.523 16.508 ( 0.000 0.000 -19.422) 19.422 16.508 ( 0.000 0.000 19.422) 19.422 16.579 ( 0.000 0.000 -18.446) 18.446 16.579 ( 0.000 0.000 18.446) 18.446 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.773 0.000 -4.135) 4.206 0.504 ( 0.773 0.000 4.135) 4.206 0.510 ( 0.893 0.000 -8.306) 8.354 0.510 ( 0.893 0.000 8.306) 8.354 0.631 ( 3.061 0.000 -7.210) 7.833 0.631 ( 3.061 0.000 7.210) 7.833 0.728 ( -0.195 0.000 -3.926) 3.931 0.728 ( -0.195 0.000 3.926) 3.931 0.865 ( 1.340 0.000 -4.703) 4.890 0.865 ( 1.340 0.000 4.703) 4.890 0.892 ( -2.329 0.000 -1.752) 2.914 0.892 ( -2.329 0.000 1.752) 2.914 1.013 ( -1.543 0.000 -3.810) 4.111 1.013 ( -1.543 0.000 3.810) 4.111 1.016 ( -1.353 0.000 -2.557) 2.893 1.016 ( -1.353 0.000 2.557) 2.893 1.135 ( 1.033 0.000 -6.035) 6.123 1.135 ( 1.033 0.000 6.035) 6.123 1.166 ( 0.283 0.000 -3.468) 3.479 1.166 ( 0.283 0.000 3.468) 3.479 1.263 ( 0.115 0.000 -1.485) 1.489 1.263 ( 0.115 0.000 1.485) 1.489 1.283 ( -0.032 0.000 -5.652) 5.652 1.283 ( -0.032 0.000 5.652) 5.652 1.405 ( 1.311 0.000 -2.331) 2.674 1.405 ( 1.311 0.000 2.331) 2.674 1.425 ( -0.906 0.000 -5.576) 5.649 1.425 ( -0.906 0.000 5.576) 5.649 1.505 ( 0.215 0.000 -1.104) 1.124 1.505 ( 0.215 0.000 1.104) 1.124 1.530 ( -1.751 0.000 -3.448) 3.867 1.530 ( -1.751 0.000 3.448) 3.867 1.610 ( 1.502 0.000 -2.553) 2.962 1.610 ( 1.502 0.000 2.553) 2.962 1.643 ( 0.040 0.000 -3.670) 3.670 1.643 ( 0.040 0.000 3.670) 3.670 1.714 ( -0.344 0.000 -0.727) 0.804 1.714 ( -0.344 0.000 0.727) 0.804 1.717 ( 0.418 0.000 -0.297) 0.513 1.717 ( 0.418 0.000 0.297) 0.513 1.820 ( -1.030 0.000 -1.531) 1.846 1.820 ( -1.030 0.000 1.531) 1.846 1.849 ( -1.308 0.000 -3.465) 3.704 1.849 ( -1.308 0.000 3.465) 3.704 1.883 ( 0.212 0.000 -1.180) 1.199 1.883 ( 0.212 0.000 1.180) 1.199 1.906 ( -1.097 0.000 -2.935) 3.133 1.906 ( -1.097 0.000 2.935) 3.133 1.982 ( 0.793 0.000 -2.026) 2.176 1.982 ( 0.793 0.000 2.026) 2.176 1.989 ( 0.083 0.000 -3.386) 3.387 1.989 ( 0.083 0.000 3.386) 3.387 2.035 ( 1.974 0.000 -1.158) 2.289 2.035 ( 1.974 0.000 1.158) 2.289 2.065 ( 0.178 0.000 -4.873) 4.876 2.065 ( 0.178 0.000 4.873) 4.876 2.136 ( 0.328 0.000 -1.178) 1.223 2.136 ( 0.328 0.000 1.178) 1.223 2.150 ( 0.482 0.000 -2.030) 2.087 2.150 ( 0.482 0.000 2.030) 2.087 2.284 ( 1.813 0.000 -2.927) 3.443 2.284 ( 1.813 0.000 2.927) 3.443 2.307 ( -0.835 0.000 -2.581) 2.713 2.307 ( -0.835 0.000 2.581) 2.713 2.372 ( -0.729 0.000 -2.453) 2.559 2.372 ( -0.729 0.000 2.453) 2.559 2.390 ( -0.173 0.000 -2.879) 2.884 2.390 ( -0.173 0.000 2.879) 2.884 2.433 ( -0.536 0.000 -1.663) 1.748 2.433 ( -0.536 0.000 1.663) 1.748 2.455 ( -2.142 0.000 -2.643) 3.402 2.455 ( -2.142 0.000 2.643) 3.402 2.576 ( 0.184 0.000 -1.814) 1.823 2.576 ( 0.184 0.000 1.814) 1.823 2.579 ( -0.153 0.000 -0.661) 0.678 2.579 ( -0.153 0.000 0.661) 0.678 2.638 ( -0.088 0.000 -2.050) 2.052 2.638 ( -0.088 0.000 2.050) 2.052 2.642 ( -1.228 0.000 -0.503) 1.327 2.642 ( -1.228 0.000 0.503) 1.327 2.688 ( 0.776 0.000 -4.575) 4.640 2.688 ( 0.776 0.000 4.575) 4.640 2.708 ( -0.210 0.000 -2.838) 2.846 2.708 ( -0.210 0.000 2.838) 2.846 2.753 ( 0.196 0.000 -1.913) 1.923 2.753 ( 0.196 0.000 1.913) 1.923 2.772 ( 1.366 0.000 -2.574) 2.914 2.772 ( 1.366 0.000 2.574) 2.914 2.835 ( 0.120 0.000 -5.480) 5.481 2.835 ( 0.120 0.000 5.480) 5.481 2.876 ( -0.841 0.000 -0.706) 1.098 2.876 ( -0.841 0.000 0.706) 1.098 2.941 ( 3.953 0.000 -5.552) 6.815 2.941 ( 3.953 0.000 5.552) 6.815 3.068 ( -1.432 0.000 -4.163) 4.402 3.068 ( -1.432 0.000 4.163) 4.402 3.098 ( 0.002 0.000 -2.593) 2.593 3.098 ( 0.002 0.000 2.593) 2.593 3.114 ( -0.949 0.000 -4.463) 4.563 3.114 ( -0.949 0.000 4.463) 4.563 3.216 ( 0.383 0.000 -3.102) 3.125 3.216 ( 0.383 0.000 3.102) 3.125 3.231 ( -0.292 0.000 -3.335) 3.347 3.231 ( -0.292 0.000 3.335) 3.347 3.355 ( 2.080 0.000 -2.137) 2.982 3.355 ( 2.080 0.000 2.137) 2.982 3.487 ( -4.162 0.000 -2.939) 5.096 3.487 ( -4.162 0.000 2.939) 5.096 3.531 ( 0.145 0.000 -4.997) 4.999 3.531 ( 0.145 0.000 4.997) 4.999 3.534 ( -0.159 0.000 -4.095) 4.098 3.534 ( -0.159 0.000 4.095) 4.098 3.903 ( 0.489 0.000 -6.545) 6.563 3.903 ( 0.489 0.000 6.545) 6.563 3.936 ( -1.283 0.000 -6.686) 6.808 3.936 ( -1.283 0.000 6.686) 6.808 4.023 ( 0.599 0.000 -3.868) 3.915 4.023 ( 0.599 0.000 3.868) 3.915 4.048 ( -0.739 0.000 -8.387) 8.419 4.048 ( -0.739 0.000 8.387) 8.419 4.207 ( 0.089 0.000 -4.293) 4.294 4.207 ( 0.089 0.000 4.293) 4.294 4.216 ( -0.606 0.000 -4.301) 4.343 4.216 ( -0.606 0.000 4.301) 4.343 4.288 ( 2.386 0.000 -3.949) 4.614 4.288 ( 2.386 0.000 3.949) 4.614 4.337 ( -0.228 0.000 -4.565) 4.570 4.337 ( -0.228 0.000 4.565) 4.570 4.407 ( 1.354 0.000 -5.638) 5.798 4.407 ( 1.354 0.000 5.638) 5.798 4.423 ( 0.677 0.000 -4.311) 4.364 4.423 ( 0.677 0.000 4.311) 4.364 5.316 ( 3.007 0.000 -5.085) 5.908 5.316 ( 3.007 0.000 5.085) 5.908 5.448 ( -2.789 0.000 -6.184) 6.784 5.448 ( -2.789 0.000 6.184) 6.784 5.752 ( 0.492 0.000 -8.009) 8.024 5.752 ( 0.492 0.000 8.009) 8.024 5.756 ( 0.314 0.000 -1.968) 1.992 5.756 ( 0.314 0.000 1.968) 1.992 5.787 ( 0.216 0.000 -0.955) 0.979 5.787 ( 0.216 0.000 0.955) 0.979 5.809 ( -0.767 0.000 -6.603) 6.648 5.809 ( -0.767 0.000 6.603) 6.648 10.219 ( 0.030 0.000 -9.939) 9.939 10.219 ( 0.030 0.000 9.939) 9.939 10.235 ( -0.846 0.000 -8.777) 8.818 10.235 ( -0.846 0.000 8.777) 8.818 10.332 ( 1.222 0.000 -8.724) 8.809 10.332 ( 1.222 0.000 8.724) 8.809 10.361 ( -0.244 0.000 -10.616) 10.619 10.361 ( -0.244 0.000 10.616) 10.619 12.504 ( 10.489 0.000 -70.984) 71.755 12.504 ( 10.489 0.000 70.984) 71.755 13.237 ( -26.757 0.000 -44.887) 52.257 13.237 ( -26.757 0.000 44.887) 52.257 13.690 ( 2.802 0.000 -9.857) 10.247 13.690 ( 2.802 0.000 9.857) 10.247 13.822 ( -2.917 0.000 -15.194) 15.472 13.822 ( -2.917 0.000 15.194) 15.472 14.116 ( 10.942 0.000 -19.044) 21.964 14.116 ( 10.942 0.000 19.044) 21.964 14.358 ( -3.179 0.000 -25.601) 25.798 14.358 ( -3.179 0.000 25.601) 25.798 16.518 ( 1.135 0.000 -19.250) 19.283 16.518 ( 1.135 0.000 19.250) 19.283 16.569 ( -1.081 0.000 -18.521) 18.553 16.569 ( -1.081 0.000 18.521) 18.553 ======================= Grid point 54 (21/27) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -0.140 0.000 -4.608) 4.610 0.516 ( 0.140 0.000 -4.608) 4.610 0.516 ( -0.140 0.000 4.608) 4.610 0.516 ( 0.140 0.000 4.608) 4.610 0.696 ( -2.712 0.000 -5.348) 5.997 0.696 ( 2.712 0.000 -5.348) 5.997 0.696 ( -2.712 0.000 5.348) 5.997 0.696 ( 2.712 0.000 5.348) 5.997 0.873 ( -0.050 0.000 -3.311) 3.311 0.873 ( 0.050 0.000 -3.311) 3.311 0.873 ( -0.050 0.000 3.311) 3.311 0.873 ( 0.050 0.000 3.311) 3.311 1.000 ( -0.081 0.000 -5.458) 5.458 1.000 ( 0.081 0.000 -5.458) 5.458 1.000 ( -0.081 0.000 5.458) 5.458 1.000 ( 0.081 0.000 5.458) 5.458 1.155 ( -0.318 0.000 -5.724) 5.732 1.155 ( 0.318 0.000 -5.724) 5.732 1.155 ( -0.318 0.000 5.724) 5.732 1.155 ( 0.318 0.000 5.724) 5.732 1.274 ( -0.168 0.000 -3.272) 3.277 1.274 ( 0.168 0.000 -3.272) 3.277 1.274 ( -0.168 0.000 3.272) 3.277 1.274 ( 0.168 0.000 3.272) 3.277 1.418 ( -0.012 0.000 -2.430) 2.430 1.418 ( 0.012 0.000 -2.430) 2.430 1.418 ( -0.012 0.000 2.430) 2.430 1.418 ( 0.012 0.000 2.430) 2.430 1.506 ( -0.603 0.000 -4.268) 4.310 1.506 ( 0.603 0.000 -4.268) 4.310 1.506 ( -0.603 0.000 4.268) 4.310 1.506 ( 0.603 0.000 4.268) 4.310 1.637 ( -0.603 0.000 -4.202) 4.245 1.637 ( 0.603 0.000 -4.202) 4.245 1.637 ( -0.603 0.000 4.202) 4.245 1.637 ( 0.603 0.000 4.202) 4.245 1.715 ( -0.104 0.000 -0.456) 0.468 1.715 ( -0.104 0.000 0.456) 0.468 1.715 ( 0.104 0.000 -0.456) 0.468 1.715 ( 0.104 0.000 0.456) 0.468 1.824 ( -0.512 0.000 -1.975) 2.040 1.824 ( 0.512 0.000 -1.975) 2.040 1.824 ( -0.512 0.000 1.975) 2.040 1.824 ( 0.512 0.000 1.975) 2.040 1.889 ( -0.390 0.000 -1.818) 1.860 1.889 ( 0.390 0.000 -1.818) 1.860 1.889 ( -0.390 0.000 1.818) 1.860 1.889 ( 0.390 0.000 1.818) 1.860 1.990 ( -0.001 0.000 -3.457) 3.457 1.990 ( 0.001 0.000 -3.457) 3.457 1.990 ( -0.001 0.000 3.457) 3.457 1.990 ( 0.001 0.000 3.457) 3.457 2.060 ( -0.177 0.000 -3.070) 3.075 2.060 ( 0.177 0.000 -3.070) 3.075 2.060 ( -0.177 0.000 3.070) 3.075 2.060 ( 0.177 0.000 3.070) 3.075 2.149 ( -0.406 0.000 -2.031) 2.071 2.149 ( 0.406 0.000 -2.031) 2.071 2.149 ( -0.406 0.000 2.031) 2.071 2.149 ( 0.406 0.000 2.031) 2.071 2.302 ( -0.001 0.000 -1.919) 1.919 2.302 ( 0.001 0.000 -1.919) 1.919 2.302 ( -0.001 0.000 1.919) 1.919 2.302 ( 0.001 0.000 1.919) 1.919 2.375 ( -1.134 0.000 -1.736) 2.073 2.375 ( 1.134 0.000 -1.736) 2.073 2.375 ( -1.134 0.000 1.736) 2.073 2.375 ( 1.134 0.000 1.736) 2.073 2.429 ( -0.042 0.000 -1.693) 1.694 2.429 ( 0.042 0.000 -1.693) 1.694 2.429 ( -0.042 0.000 1.693) 1.694 2.429 ( 0.042 0.000 1.693) 1.694 2.576 ( -0.000 0.000 -1.970) 1.970 2.576 ( 0.000 0.000 -1.970) 1.970 2.576 ( -0.000 0.000 1.970) 1.970 2.576 ( 0.000 0.000 1.970) 1.970 2.634 ( -0.012 0.000 -1.039) 1.039 2.634 ( 0.012 0.000 -1.039) 1.039 2.634 ( -0.012 0.000 1.039) 1.039 2.634 ( 0.012 0.000 1.039) 1.039 2.700 ( -0.145 0.000 -2.876) 2.879 2.700 ( 0.145 0.000 -2.876) 2.879 2.700 ( -0.145 0.000 2.876) 2.879 2.700 ( 0.145 0.000 2.876) 2.879 2.771 ( -1.130 0.000 -1.630) 1.984 2.771 ( 1.130 0.000 -1.630) 1.984 2.771 ( -1.130 0.000 1.630) 1.984 2.771 ( 1.130 0.000 1.630) 1.984 2.853 ( -0.896 0.000 -2.013) 2.203 2.853 ( 0.896 0.000 -2.013) 2.203 2.853 ( -0.896 0.000 2.013) 2.203 2.853 ( 0.896 0.000 2.013) 2.203 3.018 ( -3.907 0.000 -5.661) 6.878 3.018 ( 3.907 0.000 -5.661) 6.878 3.018 ( -3.907 0.000 5.661) 6.878 3.018 ( 3.907 0.000 5.661) 6.878 3.101 ( -0.213 0.000 -2.816) 2.824 3.101 ( 0.213 0.000 -2.816) 2.824 3.101 ( -0.213 0.000 2.816) 2.824 3.101 ( 0.213 0.000 2.816) 2.824 3.224 ( -0.277 0.000 -3.262) 3.274 3.224 ( 0.277 0.000 -3.262) 3.274 3.224 ( -0.277 0.000 3.262) 3.274 3.224 ( 0.277 0.000 3.262) 3.274 3.409 ( -3.905 0.000 -2.369) 4.567 3.409 ( 3.905 0.000 -2.369) 4.567 3.409 ( -3.905 0.000 2.369) 4.567 3.409 ( 3.905 0.000 2.369) 4.567 3.533 ( -0.029 0.000 -4.915) 4.915 3.533 ( 0.029 0.000 -4.915) 4.915 3.533 ( -0.029 0.000 4.915) 4.915 3.533 ( 0.029 0.000 4.915) 4.915 3.916 ( -0.730 0.000 -6.672) 6.712 3.916 ( 0.730 0.000 -6.672) 6.712 3.916 ( -0.730 0.000 6.672) 6.712 3.916 ( 0.730 0.000 6.672) 6.712 4.034 ( -0.634 0.000 -5.761) 5.796 4.034 ( 0.634 0.000 -5.761) 5.796 4.034 ( -0.634 0.000 5.761) 5.796 4.034 ( 0.634 0.000 5.761) 5.796 4.208 ( -0.035 0.000 -3.680) 3.680 4.208 ( 0.035 0.000 -3.680) 3.680 4.208 ( -0.035 0.000 3.680) 3.680 4.208 ( 0.035 0.000 3.680) 3.680 4.324 ( -0.312 0.000 -3.829) 3.842 4.324 ( 0.312 0.000 -3.829) 3.842 4.324 ( -0.312 0.000 3.829) 3.842 4.324 ( 0.312 0.000 3.829) 3.842 4.427 ( -0.051 0.000 -3.600) 3.601 4.427 ( 0.051 0.000 -3.600) 3.601 4.427 ( -0.051 0.000 3.600) 3.601 4.427 ( 0.051 0.000 3.600) 3.601 5.383 ( -4.064 0.000 -5.769) 7.057 5.383 ( 4.064 0.000 -5.769) 7.057 5.383 ( -4.064 0.000 5.769) 7.057 5.383 ( 4.064 0.000 5.769) 7.057 5.759 ( -0.034 0.000 -4.831) 4.831 5.759 ( 0.034 0.000 -4.831) 4.831 5.759 ( -0.034 0.000 4.831) 4.831 5.759 ( 0.034 0.000 4.831) 4.831 5.794 ( -0.410 0.000 -4.293) 4.312 5.794 ( 0.410 0.000 -4.293) 4.312 5.794 ( -0.410 0.000 4.293) 4.312 5.794 ( 0.410 0.000 4.293) 4.312 10.222 ( -0.105 0.000 -8.841) 8.842 10.222 ( 0.105 0.000 -8.841) 8.842 10.222 ( -0.105 0.000 8.841) 8.842 10.222 ( 0.105 0.000 8.841) 8.842 10.352 ( -0.434 0.000 -8.978) 8.989 10.352 ( 0.434 0.000 -8.978) 8.989 10.352 ( -0.434 0.000 8.978) 8.989 10.352 ( 0.434 0.000 8.978) 8.989 12.790 ( -21.289 0.000 -64.602) 68.020 12.790 ( 21.289 0.000 -64.602) 68.020 12.790 ( -21.289 0.000 64.602) 68.020 12.790 ( 21.289 0.000 64.602) 68.020 13.755 ( -3.681 0.000 -12.637) 13.162 13.755 ( 3.681 0.000 -12.637) 13.162 13.755 ( -3.681 0.000 12.637) 13.162 13.755 ( 3.681 0.000 12.637) 13.162 14.271 ( -6.515 0.000 -24.557) 25.406 14.271 ( 6.515 0.000 -24.557) 25.406 14.271 ( -6.515 0.000 24.557) 25.406 14.271 ( 6.515 0.000 24.557) 25.406 16.544 ( -1.386 0.000 -18.849) 18.900 16.544 ( 1.386 0.000 -18.849) 18.900 16.544 ( -1.386 0.000 18.849) 18.900 16.544 ( 1.386 0.000 18.849) 18.900 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 2.052 -1.813) 2.738 0.498 ( 0.000 2.052 1.813) 2.738 0.546 ( 0.000 2.048 -2.262) 3.052 0.546 ( 0.000 2.048 2.262) 3.052 0.628 ( 0.000 3.050 -2.529) 3.963 0.628 ( 0.000 3.050 2.529) 3.963 0.719 ( 0.000 -0.791 -1.311) 1.532 0.719 ( 0.000 -0.791 1.311) 1.532 0.866 ( 0.000 1.544 -2.890) 3.276 0.866 ( 0.000 1.544 2.890) 3.276 0.915 ( 0.000 -0.041 -0.165) 0.170 0.915 ( 0.000 -0.041 0.165) 0.170 1.012 ( 0.000 -1.631 -0.085) 1.633 1.012 ( 0.000 -1.631 0.085) 1.633 1.049 ( 0.000 0.595 -1.990) 2.077 1.049 ( 0.000 0.595 1.990) 2.077 1.087 ( 0.000 -2.181 -3.510) 4.132 1.087 ( 0.000 -2.181 3.510) 4.132 1.166 ( 0.000 0.173 -0.899) 0.916 1.166 ( 0.000 0.173 0.899) 0.916 1.277 ( 0.000 1.544 -1.878) 2.431 1.277 ( 0.000 1.544 1.878) 2.431 1.301 ( 0.000 1.516 -4.960) 5.186 1.301 ( 0.000 1.516 4.960) 5.186 1.374 ( 0.000 -1.099 -3.853) 4.007 1.374 ( 0.000 -1.099 3.853) 4.007 1.442 ( 0.000 0.084 -3.741) 3.742 1.442 ( 0.000 0.084 3.741) 3.742 1.496 ( 0.000 -0.804 -0.921) 1.222 1.496 ( 0.000 -0.804 0.921) 1.222 1.519 ( 0.000 -1.752 -3.362) 3.791 1.519 ( 0.000 -1.752 3.362) 3.791 1.580 ( 0.000 -1.739 -0.141) 1.744 1.580 ( 0.000 -1.739 0.141) 1.744 1.664 ( 0.000 0.878 -2.772) 2.907 1.664 ( 0.000 0.878 2.772) 2.907 1.692 ( 0.000 -0.285 -0.075) 0.295 1.692 ( 0.000 -0.285 0.075) 0.295 1.741 ( 0.000 1.226 -1.018) 1.594 1.741 ( 0.000 1.226 1.018) 1.594 1.825 ( 0.000 -1.690 -0.942) 1.935 1.825 ( 0.000 -1.690 0.942) 1.935 1.859 ( 0.000 -0.542 -2.878) 2.929 1.859 ( 0.000 -0.542 2.878) 2.929 1.883 ( 0.000 0.256 -1.428) 1.451 1.883 ( 0.000 0.256 1.428) 1.451 1.936 ( 0.000 1.089 -2.395) 2.631 1.936 ( 0.000 1.089 2.395) 2.631 1.950 ( 0.000 0.453 -0.420) 0.618 1.950 ( 0.000 0.453 0.420) 0.618 1.993 ( 0.000 0.459 -1.600) 1.665 1.993 ( 0.000 0.459 1.600) 1.665 2.023 ( 0.000 -0.094 -0.192) 0.214 2.023 ( 0.000 -0.094 0.192) 0.214 2.083 ( 0.000 1.285 -3.807) 4.018 2.083 ( 0.000 1.285 3.807) 4.018 2.120 ( 0.000 0.176 -0.340) 0.383 2.120 ( 0.000 0.176 0.340) 0.383 2.164 ( 0.000 1.258 -1.489) 1.950 2.164 ( 0.000 1.258 1.489) 1.950 2.264 ( 0.000 0.330 -1.318) 1.358 2.264 ( 0.000 0.330 1.318) 1.358 2.333 ( 0.000 -0.107 -2.624) 2.626 2.333 ( 0.000 -0.107 2.624) 2.626 2.348 ( 0.000 -1.656 -1.690) 2.366 2.348 ( 0.000 -1.656 1.690) 2.366 2.384 ( 0.000 -0.646 -0.418) 0.769 2.384 ( 0.000 -0.646 0.418) 0.769 2.438 ( 0.000 -0.269 -1.482) 1.507 2.438 ( 0.000 -0.269 1.482) 1.507 2.494 ( 0.000 0.498 -0.541) 0.736 2.494 ( 0.000 0.498 0.541) 0.736 2.562 ( 0.000 0.200 -0.926) 0.948 2.562 ( 0.000 0.200 0.926) 0.948 2.589 ( 0.000 0.145 -2.354) 2.358 2.589 ( 0.000 0.145 2.354) 2.358 2.621 ( 0.000 -1.206 -4.224) 4.392 2.621 ( 0.000 -1.206 4.224) 4.392 2.652 ( 0.000 -0.086 -1.423) 1.426 2.652 ( 0.000 -0.086 1.423) 1.426 2.683 ( 0.000 -1.296 -1.439) 1.937 2.683 ( 0.000 -1.296 1.439) 1.937 2.709 ( 0.000 -0.361 -3.939) 3.956 2.709 ( 0.000 -0.361 3.939) 3.956 2.751 ( 0.000 2.449 -2.219) 3.305 2.751 ( 0.000 2.449 2.219) 3.305 2.777 ( 0.000 0.696 -1.146) 1.340 2.777 ( 0.000 0.696 1.146) 1.340 2.816 ( 0.000 -1.608 -2.411) 2.898 2.816 ( 0.000 -1.608 2.411) 2.898 2.859 ( 0.000 -2.254 -1.430) 2.670 2.859 ( 0.000 -2.254 1.430) 2.670 2.931 ( 0.000 2.613 -3.894) 4.689 2.931 ( 0.000 2.613 3.894) 4.689 3.080 ( 0.000 -0.046 -2.977) 2.977 3.080 ( 0.000 -0.046 2.977) 2.977 3.100 ( 0.000 0.066 -1.545) 1.546 3.100 ( 0.000 0.066 1.545) 1.546 3.119 ( 0.000 -0.507 -3.962) 3.994 3.119 ( 0.000 -0.507 3.962) 3.994 3.212 ( 0.000 -0.229 -2.063) 2.076 3.212 ( 0.000 -0.229 2.063) 2.076 3.229 ( 0.000 -0.181 -2.576) 2.583 3.229 ( 0.000 -0.181 2.576) 2.583 3.344 ( 0.000 0.717 -1.818) 1.954 3.344 ( 0.000 0.717 1.818) 1.954 3.478 ( 0.000 -3.842 -1.982) 4.323 3.478 ( 0.000 -3.842 1.982) 4.323 3.533 ( 0.000 0.423 -2.066) 2.109 3.533 ( 0.000 0.423 2.066) 2.109 3.553 ( 0.000 0.853 -1.284) 1.541 3.553 ( 0.000 0.853 1.284) 1.541 3.887 ( 0.000 -0.905 -3.595) 3.707 3.887 ( 0.000 -0.905 3.595) 3.707 3.968 ( 0.000 0.924 -4.562) 4.654 3.968 ( 0.000 0.924 4.562) 4.654 3.987 ( 0.000 -1.078 -0.183) 1.093 3.987 ( 0.000 -1.078 0.183) 1.093 4.072 ( 0.000 1.056 -6.374) 6.461 4.072 ( 0.000 1.056 6.374) 6.461 4.184 ( 0.000 -1.915 -3.350) 3.858 4.184 ( 0.000 -1.915 3.350) 3.858 4.218 ( 0.000 -1.576 -3.321) 3.676 4.218 ( 0.000 -1.576 3.321) 3.676 4.279 ( 0.000 0.130 -0.490) 0.507 4.279 ( 0.000 0.130 0.490) 0.507 4.355 ( 0.000 1.413 -2.099) 2.530 4.355 ( 0.000 1.413 2.099) 2.530 4.368 ( 0.000 0.715 -2.293) 2.402 4.368 ( 0.000 0.715 2.293) 2.402 4.448 ( 0.000 1.845 -0.397) 1.888 4.448 ( 0.000 1.845 0.397) 1.888 5.310 ( 0.000 2.220 -4.540) 5.053 5.310 ( 0.000 2.220 4.540) 5.053 5.465 ( 0.000 -0.982 -5.879) 5.961 5.465 ( 0.000 -0.982 5.879) 5.961 5.723 ( 0.000 -1.111 -3.633) 3.799 5.723 ( 0.000 -1.111 3.633) 3.799 5.778 ( 0.000 0.693 -1.681) 1.818 5.778 ( 0.000 0.693 1.681) 1.818 5.782 ( 0.000 0.366 -1.889) 1.924 5.782 ( 0.000 0.366 1.889) 1.924 5.818 ( 0.000 -0.000 -5.724) 5.724 5.818 ( 0.000 -0.000 5.724) 5.724 10.218 ( 0.000 -0.076 -10.485) 10.486 10.218 ( 0.000 -0.076 10.485) 10.486 10.242 ( 0.000 -0.401 -10.144) 10.152 10.242 ( 0.000 -0.401 10.144) 10.152 10.320 ( 0.000 0.285 -8.490) 8.495 10.320 ( 0.000 0.285 8.490) 8.495 10.364 ( 0.000 0.089 -9.828) 9.829 10.364 ( 0.000 0.089 9.828) 9.829 12.430 ( 0.000 2.483 -72.148) 72.191 12.430 ( 0.000 2.483 72.148) 72.191 13.193 ( 0.000 -25.790 -44.154) 51.134 13.193 ( 0.000 -25.790 44.154) 51.134 13.802 ( 0.000 5.819 -4.539) 7.380 13.802 ( 0.000 5.819 4.539) 7.380 13.908 ( 0.000 4.843 -11.078) 12.090 13.908 ( 0.000 4.843 11.078) 12.090 14.006 ( 0.000 4.453 -6.315) 7.727 14.006 ( 0.000 4.453 6.315) 7.727 14.336 ( 0.000 -5.242 -23.916) 24.484 14.336 ( 0.000 -5.242 23.916) 24.484 16.511 ( 0.000 0.361 -16.370) 16.374 16.511 ( 0.000 0.361 16.370) 16.374 16.580 ( 0.000 0.086 -15.576) 15.576 16.580 ( 0.000 0.086 15.576) 15.576 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 1.828 2.187 -4.658) 5.461 0.513 ( 1.828 2.187 4.658) 5.461 0.567 ( 0.768 3.727 -2.141) 4.367 0.567 ( 0.768 3.727 2.141) 4.367 0.644 ( 2.224 1.430 -5.299) 5.922 0.644 ( 2.224 1.430 5.299) 5.922 0.732 ( 0.990 0.277 -3.407) 3.559 0.732 ( 0.990 0.277 3.407) 3.559 0.847 ( -1.153 -1.027 -2.649) 3.066 0.847 ( -1.153 -1.027 2.649) 3.066 0.909 ( -0.728 0.959 -2.068) 2.393 0.909 ( -0.728 0.959 2.068) 2.393 0.996 ( -1.665 -0.452 -1.063) 2.026 0.996 ( -1.665 -0.452 1.063) 2.026 1.032 ( -2.081 0.192 -1.774) 2.741 1.032 ( -2.081 0.192 1.774) 2.741 1.100 ( 1.547 -2.235 -3.794) 4.667 1.100 ( 1.547 -2.235 3.794) 4.667 1.173 ( 0.466 -0.021 -1.636) 1.701 1.173 ( 0.466 -0.021 1.636) 1.701 1.259 ( -1.443 0.356 -1.337) 1.999 1.259 ( -1.443 0.356 1.337) 1.999 1.306 ( 0.537 1.649 -4.516) 4.838 1.306 ( 0.537 1.649 4.516) 4.838 1.389 ( 1.363 -0.934 -2.373) 2.891 1.389 ( 1.363 -0.934 2.373) 2.891 1.439 ( -0.440 0.149 -2.453) 2.496 1.439 ( -0.440 0.149 2.453) 2.496 1.492 ( -0.140 -1.317 -1.245) 1.817 1.492 ( -0.140 -1.317 1.245) 1.817 1.518 ( -0.450 -0.347 -2.164) 2.238 1.518 ( -0.450 -0.347 2.164) 2.238 1.596 ( 1.773 -1.527 -1.997) 3.076 1.596 ( 1.773 -1.527 1.997) 3.076 1.659 ( -0.378 1.067 -2.060) 2.350 1.659 ( -0.378 1.067 2.060) 2.350 1.694 ( 0.089 -0.508 -0.566) 0.766 1.694 ( 0.089 -0.508 0.566) 0.766 1.744 ( -0.249 1.111 -0.550) 1.265 1.744 ( -0.249 1.111 0.550) 1.265 1.813 ( -0.614 -0.637 -2.318) 2.481 1.813 ( -0.614 -0.637 2.318) 2.481 1.847 ( -0.776 -0.379 -2.513) 2.657 1.847 ( -0.776 -0.379 2.513) 2.657 1.886 ( -0.042 0.309 -1.317) 1.354 1.886 ( -0.042 0.309 1.317) 1.354 1.906 ( -1.711 0.285 -1.891) 2.566 1.906 ( -1.711 0.285 1.891) 2.566 1.976 ( 0.232 -0.142 -0.934) 0.973 1.976 ( 0.232 -0.142 0.934) 0.973 1.992 ( 1.019 -0.086 -2.671) 2.860 1.992 ( 1.019 -0.086 2.671) 2.860 2.037 ( 1.076 0.481 -0.873) 1.467 2.037 ( 1.076 0.481 0.873) 1.467 2.092 ( 0.688 1.724 -3.148) 3.654 2.092 ( 0.688 1.724 3.148) 3.654 2.115 ( 0.251 -0.538 -0.962) 1.130 2.115 ( 0.251 -0.538 0.962) 1.130 2.169 ( -0.214 0.851 -1.606) 1.830 2.169 ( -0.214 0.851 1.606) 1.830 2.275 ( 1.202 -0.086 -1.315) 1.784 2.275 ( 1.202 -0.086 1.315) 1.784 2.320 ( -0.970 0.003 -1.205) 1.547 2.320 ( -0.970 0.003 1.205) 1.547 2.346 ( -0.583 -2.363 -0.885) 2.589 2.346 ( -0.583 -2.363 0.885) 2.589 2.375 ( -0.622 -0.363 -1.208) 1.407 2.375 ( -0.622 -0.363 1.208) 1.407 2.440 ( 0.231 0.785 -1.385) 1.609 2.440 ( 0.231 0.785 1.385) 1.609 2.490 ( -0.601 2.075 -1.782) 2.801 2.490 ( -0.601 2.075 1.782) 2.801 2.561 ( 0.083 -0.402 -1.293) 1.357 2.561 ( 0.083 -0.402 1.293) 1.357 2.583 ( -0.422 -0.057 -1.437) 1.498 2.583 ( -0.422 -0.057 1.437) 1.498 2.622 ( 0.027 -0.891 -2.724) 2.866 2.622 ( 0.027 -0.891 2.724) 2.866 2.647 ( -0.734 -0.390 -0.628) 1.042 2.647 ( -0.734 -0.390 0.628) 1.042 2.691 ( 1.322 -0.758 -1.841) 2.390 2.691 ( 1.322 -0.758 1.841) 2.390 2.716 ( 0.022 1.205 -2.111) 2.431 2.716 ( 0.022 1.205 2.111) 2.431 2.750 ( -0.018 0.609 -1.965) 2.058 2.750 ( -0.018 0.609 1.965) 2.058 2.779 ( -0.020 0.073 -1.413) 1.415 2.779 ( -0.020 0.073 1.413) 1.415 2.822 ( 0.528 -1.154 -3.657) 3.871 2.822 ( 0.528 -1.154 3.657) 3.871 2.859 ( 0.033 -1.489 -0.293) 1.518 2.859 ( 0.033 -1.489 0.293) 1.518 2.952 ( 2.420 1.105 -5.314) 5.943 2.952 ( 2.420 1.105 5.314) 5.943 3.065 ( -1.894 -0.588 -4.189) 4.635 3.065 ( -1.894 -0.588 4.189) 4.635 3.098 ( -0.260 -0.121 -2.034) 2.054 3.098 ( -0.260 -0.121 2.034) 2.054 3.111 ( -0.487 -0.035 -2.863) 2.904 3.111 ( -0.487 -0.035 2.863) 2.904 3.213 ( 0.171 -0.431 -2.348) 2.393 3.213 ( 0.171 -0.431 2.348) 2.393 3.229 ( -0.055 -0.015 -2.653) 2.654 3.229 ( -0.055 -0.015 2.653) 2.654 3.357 ( 1.449 0.220 -1.638) 2.198 3.357 ( 1.449 0.220 1.638) 2.198 3.449 ( -2.866 -3.013 -2.009) 4.618 3.449 ( -2.866 -3.013 2.009) 4.618 3.536 ( 0.281 0.541 -1.820) 1.920 3.536 ( 0.281 0.541 1.820) 1.920 3.547 ( -0.408 0.976 -1.221) 1.615 3.547 ( -0.408 0.976 1.221) 1.615 3.900 ( 1.308 -0.072 -3.539) 3.773 3.900 ( 1.308 -0.072 3.539) 3.773 3.951 ( -1.265 1.007 -4.024) 4.336 3.951 ( -1.265 1.007 4.024) 4.336 4.006 ( 1.400 -0.881 -3.747) 4.096 4.006 ( 1.400 -0.881 3.747) 4.096 4.062 ( -1.096 0.896 -6.375) 6.530 4.062 ( -1.096 0.896 6.375) 6.530 4.188 ( 0.619 -1.471 -1.993) 2.553 4.188 ( 0.619 -1.471 1.993) 2.553 4.221 ( -0.197 -1.071 -2.440) 2.672 4.221 ( -0.197 -1.071 2.440) 2.672 4.279 ( 0.158 -0.086 -3.265) 3.270 4.279 ( 0.158 -0.086 3.265) 3.270 4.349 ( -0.220 -0.887 -3.899) 4.005 4.349 ( -0.220 -0.887 3.899) 4.005 4.382 ( 0.915 1.140 -1.885) 2.385 4.382 ( 0.915 1.140 1.885) 2.385 4.456 ( 0.690 1.618 -2.333) 2.922 4.456 ( 0.690 1.618 2.333) 2.922 5.334 ( 2.494 1.730 -4.794) 5.674 5.334 ( 2.494 1.730 4.794) 5.674 5.443 ( -2.320 -0.534 -5.700) 6.177 5.443 ( -2.320 -0.534 5.700) 6.177 5.730 ( 0.781 -1.020 -3.497) 3.726 5.730 ( 0.781 -1.020 3.497) 3.726 5.767 ( -0.833 -0.128 -1.874) 2.055 5.767 ( -0.833 -0.128 1.874) 2.055 5.790 ( 0.580 0.709 -3.170) 3.300 5.790 ( 0.580 0.709 3.170) 3.300 5.816 ( -0.148 0.518 -5.178) 5.206 5.816 ( -0.148 0.518 5.178) 5.206 10.211 ( -0.473 -0.544 -9.972) 9.998 10.211 ( -0.473 -0.544 9.972) 9.998 10.241 ( -0.115 0.414 -9.573) 9.583 10.241 ( -0.115 0.414 9.573) 9.583 10.329 ( 0.765 -0.231 -8.150) 8.190 10.329 ( 0.765 -0.231 8.150) 8.190 10.364 ( 0.015 0.292 -9.765) 9.769 10.364 ( 0.015 0.292 9.765) 9.769 12.506 ( 8.438 0.672 -71.493) 71.993 12.506 ( 8.438 0.672 71.493) 71.993 13.037 ( -15.822 -17.377 -55.124) 59.925 13.037 ( -15.822 -17.377 55.124) 59.925 13.747 ( -1.640 4.539 -11.037) 12.046 13.747 ( -1.640 4.539 11.037) 12.046 13.854 ( -4.003 2.718 -15.463) 16.203 13.854 ( -4.003 2.718 15.463) 16.203 14.142 ( 8.749 2.172 -20.852) 22.717 14.142 ( 8.749 2.172 20.852) 22.717 14.323 ( -1.709 -3.526 -24.809) 25.117 14.323 ( -1.709 -3.526 24.809) 25.117 16.521 ( 1.000 0.250 -16.401) 16.433 16.521 ( 1.000 0.250 16.401) 16.433 16.571 ( -0.972 0.169 -15.777) 15.807 16.571 ( -0.972 0.169 15.777) 15.807 ======================= Grid point 64 (24/27) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.000 2.844 -4.435) 5.268 0.548 ( 0.000 2.844 4.435) 5.268 0.558 ( 0.000 3.677 -1.686) 4.046 0.558 ( 0.000 3.677 1.686) 4.046 0.681 ( 0.000 0.029 -2.772) 2.773 0.681 ( 0.000 0.029 2.772) 2.773 0.730 ( 0.000 2.031 -5.595) 5.952 0.730 ( 0.000 2.031 5.595) 5.952 0.864 ( 0.000 -0.224 -4.905) 4.910 0.864 ( 0.000 -0.224 4.905) 4.910 0.880 ( 0.000 -0.358 -1.075) 1.133 0.880 ( 0.000 -0.358 1.075) 1.133 0.983 ( 0.000 -0.048 -4.914) 4.915 0.983 ( 0.000 -0.048 4.914) 4.915 0.995 ( 0.000 -1.175 -4.258) 4.417 0.995 ( -0.000 -1.175 4.258) 4.417 1.119 ( 0.000 -1.707 -3.925) 4.280 1.119 ( 0.000 -1.707 3.925) 4.280 1.178 ( 0.000 0.229 -4.523) 4.529 1.178 ( 0.000 0.229 4.523) 4.529 1.244 ( 0.000 -0.708 -3.015) 3.097 1.244 ( 0.000 -0.708 3.015) 3.097 1.312 ( 0.000 1.508 -3.560) 3.866 1.312 ( 0.000 1.508 3.560) 3.866 1.412 ( 0.000 -0.852 -2.867) 2.991 1.412 ( 0.000 -0.852 2.867) 2.991 1.426 ( -0.000 0.465 -2.044) 2.096 1.426 ( 0.000 0.465 2.044) 2.096 1.493 ( 0.000 -1.457 -1.883) 2.381 1.493 ( 0.000 -1.457 1.883) 2.381 1.509 ( 0.000 0.515 -5.240) 5.265 1.509 ( 0.000 0.515 5.240) 5.265 1.622 ( 0.000 -1.025 -4.048) 4.176 1.622 ( 0.000 -1.025 4.048) 4.176 1.652 ( 0.000 1.348 -2.745) 3.058 1.652 ( 0.000 1.348 2.745) 3.058 1.695 ( 0.000 -1.073 -1.440) 1.796 1.695 ( 0.000 -1.073 1.440) 1.796 1.735 ( 0.000 0.960 -0.584) 1.124 1.735 ( 0.000 0.960 0.584) 1.124 1.810 ( 0.000 -0.116 -2.450) 2.453 1.810 ( 0.000 -0.116 2.450) 2.453 1.839 ( 0.000 0.316 -2.051) 2.075 1.839 ( 0.000 0.316 2.051) 2.075 1.884 ( 0.000 -0.023 -2.407) 2.407 1.884 ( 0.000 -0.023 2.407) 2.407 1.890 ( 0.000 -0.132 -3.210) 3.213 1.890 ( 0.000 -0.132 3.210) 3.213 1.971 ( 0.000 -0.812 -0.752) 1.107 1.971 ( 0.000 -0.812 0.752) 1.107 2.007 ( 0.000 -0.194 -3.355) 3.361 2.007 ( 0.000 -0.194 3.355) 3.361 2.048 ( 0.000 1.067 -1.641) 1.957 2.048 ( 0.000 1.067 1.641) 1.957 2.097 ( 0.000 1.430 -1.865) 2.350 2.097 ( 0.000 1.430 1.865) 2.350 2.133 ( 0.000 -0.710 -0.614) 0.938 2.133 ( 0.000 -0.710 0.614) 0.938 2.154 ( 0.000 0.095 -2.678) 2.680 2.154 ( 0.000 0.095 2.678) 2.680 2.293 ( 0.000 -0.554 -1.997) 2.072 2.293 ( 0.000 -0.554 1.997) 2.072 2.308 ( 0.000 0.373 -2.790) 2.815 2.308 ( 0.000 0.373 2.790) 2.815 2.337 ( 0.000 -2.879 -1.319) 3.167 2.337 ( 0.000 -2.879 1.319) 3.167 2.368 ( 0.000 -0.308 -1.998) 2.022 2.368 ( 0.000 -0.308 1.998) 2.022 2.446 ( 0.000 2.470 -1.496) 2.887 2.446 ( 0.000 2.470 1.496) 2.887 2.479 ( 0.000 2.486 -2.387) 3.447 2.479 ( 0.000 2.486 2.387) 3.447 2.561 ( 0.000 -0.273 -2.298) 2.314 2.561 ( 0.000 -0.273 2.298) 2.314 2.581 ( 0.000 -0.200 -1.834) 1.845 2.581 ( 0.000 -0.200 1.834) 1.845 2.625 ( -0.000 0.163 -0.515) 0.540 2.625 ( -0.000 0.163 0.515) 0.540 2.636 ( 0.000 -1.498 -1.712) 2.275 2.636 ( 0.000 -1.498 1.712) 2.275 2.707 ( 0.000 1.958 -4.237) 4.667 2.707 ( 0.000 1.958 4.237) 4.667 2.714 ( 0.000 -0.145 -2.493) 2.497 2.714 ( 0.000 -0.145 2.493) 2.497 2.761 ( -0.000 -1.150 -2.071) 2.369 2.761 ( 0.000 -1.150 2.071) 2.369 2.765 ( 0.000 -0.033 -1.381) 1.382 2.765 ( 0.000 -0.033 1.381) 1.382 2.830 ( 0.000 -1.103 -3.887) 4.040 2.830 ( 0.000 -1.103 3.887) 4.040 2.859 ( 0.000 -0.284 -1.682) 1.706 2.859 ( 0.000 -0.284 1.682) 1.706 3.006 ( 0.000 -0.794 -6.132) 6.183 3.006 ( -0.000 -0.794 6.132) 6.183 3.016 ( -0.000 -0.791 -5.760) 5.814 3.016 ( 0.000 -0.791 5.760) 5.814 3.094 ( 0.000 -0.343 -2.387) 2.412 3.094 ( 0.000 -0.343 2.387) 2.412 3.108 ( 0.000 0.473 -2.525) 2.569 3.108 ( 0.000 0.473 2.525) 2.569 3.216 ( 0.000 -0.647 -3.122) 3.189 3.216 ( 0.000 -0.647 3.122) 3.189 3.228 ( 0.000 0.199 -3.277) 3.283 3.228 ( 0.000 0.199 3.277) 3.283 3.395 ( 0.000 -1.085 -2.149) 2.408 3.395 ( 0.000 -1.085 2.149) 2.408 3.395 ( -0.000 -1.198 -1.468) 1.895 3.395 ( 0.000 -1.198 1.468) 1.895 3.541 ( 0.000 0.655 -4.547) 4.594 3.541 ( -0.000 0.655 4.547) 4.594 3.541 ( 0.000 0.843 -5.032) 5.102 3.541 ( -0.000 0.843 5.032) 5.102 3.922 ( 0.000 0.994 -5.804) 5.889 3.922 ( 0.000 0.994 5.804) 5.889 3.931 ( -0.000 0.893 -7.543) 7.596 3.931 ( 0.000 0.893 7.543) 7.596 4.028 ( -0.000 -0.611 -6.684) 6.712 4.028 ( 0.000 -0.611 6.684) 6.712 4.042 ( 0.000 0.610 -5.789) 5.821 4.042 ( 0.000 0.610 5.789) 5.821 4.204 ( 0.000 -1.560 -4.799) 5.046 4.204 ( 0.000 -1.560 4.799) 5.046 4.207 ( -0.000 0.311 -4.076) 4.088 4.207 ( 0.000 0.311 4.076) 4.088 4.282 ( 0.000 -0.808 -4.885) 4.951 4.282 ( 0.000 -0.808 4.885) 4.951 4.348 ( 0.000 -2.008 -4.475) 4.904 4.348 ( 0.000 -2.008 4.475) 4.904 4.391 ( 0.000 0.747 -1.049) 1.288 4.391 ( 0.000 0.747 1.049) 1.288 4.463 ( 0.000 1.319 -3.312) 3.564 4.463 ( 0.000 1.319 3.312) 3.564 5.389 ( 0.000 0.552 -5.728) 5.755 5.389 ( -0.000 0.552 5.728) 5.755 5.390 ( -0.000 0.604 -5.290) 5.325 5.390 ( 0.000 0.604 5.290) 5.325 5.745 ( 0.000 -0.910 -5.491) 5.565 5.745 ( 0.000 -0.910 5.491) 5.565 5.752 ( 0.000 -0.549 -4.399) 4.433 5.752 ( -0.000 -0.549 4.399) 4.433 5.797 ( 0.000 0.466 -3.701) 3.730 5.797 ( 0.000 0.466 3.701) 3.730 5.814 ( 0.000 1.199 -4.506) 4.663 5.814 ( 0.000 1.199 4.506) 4.663 10.207 ( 0.000 -0.786 -9.629) 9.661 10.207 ( 0.000 -0.786 9.629) 9.661 10.239 ( 0.000 0.886 -9.046) 9.089 10.239 ( 0.000 0.886 9.046) 9.089 10.338 ( 0.000 -0.743 -8.447) 8.480 10.338 ( 0.000 -0.743 8.447) 8.480 10.364 ( 0.000 0.609 -10.185) 10.203 10.364 ( 0.000 0.609 10.185) 10.203 12.722 ( -0.000 -5.829 -67.241) 67.493 12.722 ( 0.000 -5.829 67.241) 67.493 12.737 ( 0.000 -5.150 -67.651) 67.847 12.737 ( -0.000 -5.150 67.651) 67.847 13.761 ( 0.000 1.280 -14.099) 14.157 13.761 ( -0.000 1.280 14.099) 14.157 13.791 ( 0.000 2.314 -12.547) 12.759 13.791 ( 0.000 2.314 12.547) 12.759 14.257 ( -0.000 -0.691 -26.276) 26.285 14.257 ( -0.000 -0.691 26.276) 26.285 14.273 ( 0.000 -0.343 -24.552) 24.554 14.273 ( 0.000 -0.343 24.552) 24.554 16.538 ( 0.000 -0.176 -19.045) 19.046 16.538 ( -0.000 -0.176 19.045) 19.046 16.554 ( -0.000 0.570 -18.718) 18.726 16.554 ( 0.000 0.570 18.718) 18.726 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 0.000 2.445 -0.823) 2.580 0.549 ( 0.000 2.445 0.823) 2.580 0.570 ( 0.000 1.029 -2.889) 3.066 0.570 ( 0.000 1.029 2.889) 3.066 0.656 ( 0.000 -1.099 -0.684) 1.294 0.656 ( 0.000 -1.099 0.684) 1.294 0.720 ( 0.000 1.223 -0.242) 1.247 0.720 ( 0.000 1.223 0.242) 1.247 0.888 ( 0.000 0.607 -1.081) 1.240 0.888 ( 0.000 0.607 1.081) 1.240 0.923 ( 0.000 0.635 -2.827) 2.897 0.923 ( 0.000 0.635 2.827) 2.897 0.982 ( 0.000 -1.085 -0.455) 1.176 0.982 ( 0.000 -1.085 0.455) 1.176 1.055 ( 0.000 0.253 -2.793) 2.805 1.055 ( 0.000 0.253 2.793) 2.805 1.064 ( 0.000 -0.665 -2.692) 2.773 1.064 ( 0.000 -0.665 2.692) 2.773 1.168 ( 0.000 0.239 -0.639) 0.682 1.168 ( 0.000 0.239 0.639) 0.682 1.295 ( 0.000 -0.294 -1.231) 1.265 1.295 ( 0.000 -0.294 1.231) 1.265 1.330 ( 0.000 1.584 -2.541) 2.994 1.330 ( 0.000 1.584 2.541) 2.994 1.371 ( 0.000 0.880 -1.378) 1.635 1.371 ( 0.000 0.880 1.378) 1.635 1.424 ( 0.000 -1.704 -0.515) 1.780 1.424 ( 0.000 -1.704 0.515) 1.780 1.476 ( 0.000 -0.887 -0.777) 1.180 1.476 ( 0.000 -0.887 0.777) 1.180 1.505 ( 0.000 -0.039 -2.074) 2.074 1.505 ( 0.000 -0.039 2.074) 2.074 1.552 ( 0.000 -0.942 -0.486) 1.060 1.552 ( 0.000 -0.942 0.486) 1.060 1.666 ( 0.000 -0.059 -0.935) 0.937 1.666 ( 0.000 -0.059 0.935) 0.937 1.691 ( 0.000 -0.173 -0.579) 0.605 1.691 ( 0.000 -0.173 0.579) 0.605 1.758 ( 0.000 0.395 -0.023) 0.396 1.758 ( 0.000 0.395 0.023) 0.396 1.793 ( 0.000 -1.083 -0.528) 1.204 1.793 ( 0.000 -1.083 0.528) 1.204 1.843 ( 0.000 -0.744 -1.338) 1.530 1.843 ( 0.000 -0.744 1.338) 1.530 1.886 ( 0.000 0.166 -0.156) 0.228 1.886 ( 0.000 0.166 0.156) 0.228 1.957 ( 0.000 1.443 -2.166) 2.603 1.957 ( 0.000 1.443 2.166) 2.603 1.984 ( 0.000 0.810 -0.921) 1.226 1.984 ( 0.000 0.810 0.921) 1.226 1.997 ( 0.000 0.027 -2.168) 2.168 1.997 ( 0.000 0.027 2.168) 2.168 2.012 ( 0.000 0.093 -0.158) 0.183 2.012 ( 0.000 0.093 0.158) 0.183 2.095 ( 0.000 0.038 -1.383) 1.383 2.095 ( 0.000 0.038 1.383) 1.383 2.132 ( 0.000 0.482 -0.336) 0.587 2.132 ( 0.000 0.482 0.336) 0.587 2.189 ( 0.000 1.018 -0.977) 1.411 2.189 ( 0.000 1.018 0.977) 1.411 2.265 ( 0.000 -0.018 -0.294) 0.295 2.265 ( 0.000 -0.018 0.294) 0.295 2.321 ( 0.000 -0.053 -1.561) 1.562 2.321 ( 0.000 -0.053 1.561) 1.562 2.339 ( 0.000 -0.349 -0.872) 0.939 2.339 ( 0.000 -0.349 0.872) 0.939 2.372 ( 0.000 -0.548 -0.110) 0.559 2.372 ( 0.000 -0.548 0.110) 0.559 2.422 ( 0.000 -0.924 -0.953) 1.327 2.422 ( 0.000 -0.924 0.953) 1.327 2.499 ( 0.000 0.074 -0.022) 0.077 2.499 ( 0.000 0.074 0.022) 0.077 2.568 ( 0.000 -0.907 -1.315) 1.598 2.568 ( 0.000 -0.907 1.315) 1.598 2.584 ( 0.000 0.771 -0.155) 0.786 2.584 ( 0.000 0.771 0.155) 0.786 2.608 ( 0.000 -0.420 -1.114) 1.190 2.608 ( 0.000 -0.420 1.114) 1.190 2.657 ( 0.000 -0.083 -0.084) 0.118 2.657 ( 0.000 -0.083 0.084) 0.118 2.670 ( 0.000 0.459 -1.331) 1.408 2.670 ( 0.000 0.459 1.331) 1.408 2.702 ( 0.000 -0.420 -2.384) 2.420 2.702 ( 0.000 -0.420 2.384) 2.420 2.776 ( 0.000 -0.541 -0.564) 0.782 2.776 ( 0.000 -0.541 0.564) 0.782 2.783 ( 0.000 -0.179 -0.495) 0.527 2.783 ( 0.000 -0.179 0.495) 0.527 2.804 ( 0.000 1.126 -0.304) 1.167 2.804 ( 0.000 1.126 0.304) 1.167 2.827 ( 0.000 -0.918 -0.563) 1.076 2.827 ( 0.000 -0.918 0.563) 1.076 2.976 ( 0.000 1.899 -2.286) 2.971 2.976 ( 0.000 1.899 2.286) 2.971 3.067 ( 0.000 -1.133 -2.806) 3.026 3.067 ( 0.000 -1.133 2.806) 3.026 3.102 ( 0.000 0.234 -1.061) 1.086 3.102 ( 0.000 0.234 1.061) 1.086 3.112 ( 0.000 -0.284 -1.321) 1.352 3.112 ( 0.000 -0.284 1.321) 1.352 3.205 ( 0.000 -0.260 -0.467) 0.535 3.205 ( 0.000 -0.260 0.467) 0.535 3.227 ( 0.000 -0.091 -0.785) 0.791 3.227 ( 0.000 -0.091 0.785) 0.791 3.356 ( 0.000 0.384 -0.749) 0.842 3.356 ( 0.000 0.384 0.749) 0.842 3.425 ( 0.000 -1.512 -0.782) 1.702 3.425 ( 0.000 -1.512 0.782) 1.702 3.541 ( 0.000 0.304 -0.432) 0.529 3.541 ( 0.000 0.304 0.432) 0.529 3.567 ( 0.000 0.480 -0.247) 0.539 3.567 ( 0.000 0.480 0.247) 0.539 3.871 ( 0.000 -0.600 -1.267) 1.402 3.871 ( 0.000 -0.600 1.267) 1.402 3.963 ( 0.000 -0.287 -1.552) 1.579 3.963 ( 0.000 -0.287 1.552) 1.579 4.012 ( 0.000 2.226 -0.673) 2.326 4.012 ( 0.000 2.226 0.673) 2.326 4.082 ( 0.000 -0.170 -3.470) 3.474 4.082 ( 0.000 -0.170 3.470) 3.474 4.143 ( 0.000 -1.899 -0.601) 1.992 4.143 ( 0.000 -1.899 0.601) 1.992 4.186 ( 0.000 -1.352 -2.208) 2.589 4.186 ( 0.000 -1.352 2.208) 2.589 4.253 ( 0.000 -1.302 -0.375) 1.355 4.253 ( 0.000 -1.302 0.375) 1.355 4.362 ( 0.000 0.256 -0.568) 0.623 4.362 ( 0.000 0.256 0.568) 0.623 4.422 ( 0.000 2.269 -1.857) 2.932 4.422 ( 0.000 2.269 1.857) 2.932 4.470 ( 0.000 0.520 -1.143) 1.256 4.470 ( 0.000 0.520 1.143) 1.256 5.353 ( 0.000 1.914 -3.051) 3.602 5.353 ( 0.000 1.914 3.051) 3.602 5.442 ( 0.000 -1.191 -3.586) 3.779 5.442 ( 0.000 -1.191 3.586) 3.779 5.710 ( 0.000 -0.304 -1.441) 1.472 5.710 ( 0.000 -0.304 1.441) 1.472 5.774 ( 0.000 -0.188 -0.544) 0.576 5.774 ( 0.000 -0.188 0.544) 0.576 5.800 ( 0.000 0.823 -3.700) 3.791 5.800 ( 0.000 0.823 3.700) 3.791 5.814 ( 0.000 -0.356 -4.058) 4.074 5.814 ( 0.000 -0.356 4.058) 4.074 10.218 ( 0.000 0.163 -8.238) 8.239 10.218 ( 0.000 0.163 8.238) 8.239 10.231 ( 0.000 -0.543 -8.177) 8.195 10.231 ( 0.000 -0.543 8.177) 8.195 10.326 ( 0.000 0.238 -3.540) 3.548 10.326 ( 0.000 0.238 3.540) 3.548 10.365 ( 0.000 0.058 -4.101) 4.101 10.365 ( 0.000 0.058 4.101) 4.101 12.524 ( 0.000 8.369 -70.095) 70.593 12.524 ( 0.000 8.369 70.095) 70.593 12.775 ( 0.000 -18.296 -63.671) 66.248 12.775 ( 0.000 -18.296 63.671) 66.248 13.897 ( 0.000 3.741 -6.100) 7.156 13.897 ( 0.000 3.741 6.100) 7.156 13.988 ( 0.000 2.740 -2.130) 3.471 13.988 ( 0.000 2.740 2.130) 3.471 14.070 ( 0.000 3.305 -6.986) 7.728 14.070 ( 0.000 3.305 6.986) 7.728 14.217 ( 0.000 -6.629 -17.881) 19.070 14.217 ( 0.000 -6.629 17.881) 19.070 16.518 ( 0.000 0.223 -6.722) 6.726 16.518 ( 0.000 0.223 6.722) 6.726 16.582 ( 0.000 0.049 -6.413) 6.413 16.582 ( 0.000 0.049 6.413) 6.413 ======================= Grid point 72 (26/27) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 1.513 1.711 -4.855) 5.365 0.557 ( 1.513 1.711 4.855) 5.365 0.616 ( 2.563 1.450 -2.544) 3.891 0.616 ( 2.563 1.450 2.544) 3.891 0.665 ( 1.342 0.194 -0.424) 1.421 0.665 ( 1.342 0.194 0.425) 1.421 0.745 ( 2.512 1.210 -2.230) 3.570 0.745 ( 2.512 1.210 2.230) 3.570 0.834 ( -2.879 -0.498 -2.178) 3.644 0.834 ( -2.879 -0.498 2.178) 3.644 0.918 ( -1.546 0.171 -2.327) 2.799 0.918 ( -1.546 0.171 2.327) 2.799 1.000 ( -0.140 0.650 -1.696) 1.821 1.000 ( -0.140 0.650 1.696) 1.821 1.026 ( -2.596 -0.539 -2.390) 3.570 1.026 ( -2.596 -0.539 2.390) 3.570 1.071 ( 1.473 -0.788 -0.823) 1.862 1.071 ( 1.473 -0.788 0.823) 1.862 1.170 ( 0.100 -0.151 -0.618) 0.644 1.170 ( 0.100 -0.151 0.618) 0.644 1.272 ( -2.200 0.623 -0.263) 2.302 1.272 ( -2.200 0.623 0.263) 2.302 1.328 ( -0.057 0.500 -3.823) 3.856 1.328 ( -0.057 0.500 3.823) 3.856 1.377 ( 0.813 -0.161 -1.019) 1.313 1.377 ( 0.813 -0.161 1.019) 1.313 1.423 ( 0.050 -1.181 -1.137) 1.640 1.423 ( 0.050 -1.181 1.137) 1.640 1.477 ( -0.143 -0.206 -1.343) 1.366 1.477 ( -0.143 -0.206 1.343) 1.366 1.518 ( 0.380 -0.014 -1.699) 1.741 1.518 ( 0.380 -0.014 1.699) 1.741 1.570 ( 2.459 -0.866 -1.784) 3.159 1.570 ( 2.459 -0.866 1.784) 3.159 1.665 ( 0.112 -0.100 -0.309) 0.344 1.665 ( 0.112 -0.100 0.309) 0.344 1.693 ( -0.297 0.015 -0.460) 0.548 1.693 ( -0.297 0.015 0.460) 0.548 1.754 ( -0.441 0.158 -0.779) 0.909 1.754 ( -0.441 0.158 0.779) 0.909 1.806 ( 1.176 -0.108 -2.428) 2.699 1.806 ( 1.176 -0.108 2.428) 2.699 1.839 ( -0.073 -0.258 -1.284) 1.312 1.839 ( -0.073 -0.258 1.284) 1.312 1.886 ( -0.070 -0.114 -0.832) 0.843 1.886 ( -0.070 -0.114 0.832) 0.843 1.924 ( -2.977 1.111 -0.601) 3.234 1.924 ( -2.977 1.111 0.601) 3.234 1.964 ( -1.059 -1.001 -0.947) 1.738 1.964 ( -1.059 -1.001 0.947) 1.738 1.997 ( 0.363 0.496 -1.210) 1.358 1.997 ( 0.363 0.496 1.210) 1.358 2.050 ( 2.045 0.788 -1.359) 2.579 2.050 ( 2.045 0.788 1.359) 2.579 2.107 ( 1.227 0.090 -1.255) 1.758 2.107 ( 1.227 0.090 1.255) 1.758 2.122 ( -0.833 0.497 -0.904) 1.326 2.122 ( -0.833 0.497 0.904) 1.326 2.179 ( -1.250 0.297 -1.789) 2.202 2.179 ( -1.250 0.297 1.789) 2.202 2.272 ( 0.624 -0.411 -1.734) 1.888 2.272 ( 0.624 -0.411 1.734) 1.888 2.311 ( -1.041 -0.167 -0.720) 1.276 2.311 ( -1.041 -0.167 0.720) 1.276 2.324 ( -0.626 -0.325 -1.925) 2.050 2.324 ( -0.626 -0.325 1.925) 2.050 2.370 ( -0.380 -0.313 -1.298) 1.388 2.370 ( -0.380 -0.313 1.298) 1.388 2.448 ( 2.347 0.037 -1.756) 2.932 2.448 ( 2.347 0.037 1.756) 2.932 2.512 ( 0.731 0.779 -1.176) 1.589 2.512 ( 0.731 0.779 1.176) 1.589 2.564 ( -0.052 -0.743 -1.394) 1.581 2.564 ( -0.052 -0.743 1.394) 1.581 2.581 ( -0.154 0.547 -0.436) 0.717 2.581 ( -0.154 0.547 0.436) 0.717 2.607 ( -0.189 -0.167 -2.305) 2.319 2.607 ( -0.189 -0.167 2.305) 2.319 2.650 ( -0.744 0.471 -0.766) 1.168 2.650 ( -0.744 0.471 0.766) 1.168 2.677 ( 0.598 -0.666 -2.337) 2.503 2.677 ( 0.598 -0.666 2.337) 2.503 2.713 ( 1.061 -0.771 -1.803) 2.229 2.713 ( 1.061 -0.771 1.803) 2.229 2.771 ( -0.836 0.682 -1.682) 1.999 2.771 ( -0.836 0.682 1.682) 1.999 2.779 ( -0.138 -0.034 -1.105) 1.114 2.779 ( -0.138 -0.034 1.105) 1.114 2.807 ( 0.369 -0.252 -2.713) 2.750 2.807 ( 0.369 -0.252 2.713) 2.750 2.841 ( 1.185 -0.297 -0.652) 1.385 2.841 ( 1.185 -0.297 0.652) 1.385 2.974 ( 0.073 1.051 -3.452) 3.609 2.974 ( 0.073 1.051 3.452) 3.609 3.045 ( -2.503 -1.202 -3.348) 4.350 3.045 ( -2.503 -1.202 3.348) 4.350 3.093 ( -0.490 -0.249 -1.929) 2.006 3.093 ( -0.490 -0.249 1.929) 2.006 3.115 ( 0.177 0.234 -2.005) 2.027 3.115 ( 0.177 0.234 2.005) 2.027 3.204 ( -0.055 -0.343 -2.348) 2.374 3.204 ( -0.055 -0.343 2.348) 2.374 3.229 ( 0.132 -0.011 -2.553) 2.557 3.229 ( 0.132 -0.011 2.553) 2.557 3.361 ( 0.648 0.146 -0.642) 0.923 3.361 ( 0.648 0.146 0.642) 0.923 3.408 ( -1.565 -1.142 -0.643) 2.041 3.408 ( -1.565 -1.142 0.643) 2.041 3.546 ( 0.441 0.366 -0.315) 0.654 3.546 ( 0.441 0.366 0.315) 0.654 3.562 ( -0.413 0.515 -0.296) 0.723 3.562 ( -0.413 0.515 0.296) 0.723 3.898 ( 2.567 -0.185 -1.394) 2.927 3.898 ( 2.567 -0.185 1.394) 2.927 3.962 ( -0.373 0.161 -1.983) 2.025 3.962 ( -0.373 0.161 1.983) 2.025 4.011 ( -0.060 1.126 -1.342) 1.753 4.011 ( -0.060 1.126 1.342) 1.753 4.068 ( -1.236 -0.308 -3.866) 4.070 4.068 ( -1.236 -0.308 3.866) 4.070 4.155 ( 0.831 -1.470 -3.277) 3.686 4.155 ( 0.831 -1.470 3.277) 3.686 4.199 ( 1.167 -0.808 -4.340) 4.566 4.199 ( 1.167 -0.808 4.340) 4.566 4.261 ( 1.005 -1.206 -1.298) 2.037 4.261 ( 1.005 -1.206 1.298) 2.037 4.344 ( -2.030 0.337 -1.091) 2.329 4.344 ( -2.030 0.337 1.091) 2.329 4.416 ( -0.293 1.372 -2.637) 2.987 4.416 ( -0.293 1.372 2.637) 2.987 4.475 ( 0.332 0.495 -2.840) 2.902 4.475 ( 0.332 0.495 2.840) 2.902 5.367 ( 1.441 1.444 -3.080) 3.695 5.367 ( 1.441 1.444 3.080) 3.695 5.430 ( -1.314 -0.732 -3.423) 3.739 5.430 ( -1.314 -0.732 3.423) 3.739 5.718 ( 0.855 -0.287 -1.925) 2.126 5.718 ( 0.855 -0.287 1.925) 2.126 5.762 ( -1.091 -0.224 -0.959) 1.470 5.762 ( -1.091 -0.224 0.959) 1.470 5.802 ( 0.146 0.360 -3.920) 3.939 5.802 ( 0.146 0.360 3.920) 3.939 5.823 ( 0.652 0.193 -4.421) 4.473 5.823 ( 0.652 0.193 4.421) 4.473 10.203 ( -0.836 -0.266 -10.183) 10.221 10.203 ( -0.836 -0.266 10.183) 10.221 10.245 ( 0.730 0.103 -10.754) 10.780 10.245 ( 0.730 0.103 10.754) 10.780 10.326 ( 0.042 -0.075 -7.811) 7.811 10.326 ( 0.042 -0.075 7.811) 7.811 10.369 ( 0.314 0.179 -8.744) 8.751 10.369 ( 0.314 0.179 8.744) 8.751 12.555 ( 3.416 5.401 -70.303) 70.593 12.555 ( 3.416 5.401 70.303) 70.593 12.736 ( -4.167 -13.511 -66.279) 67.770 12.736 ( -4.167 -13.511 66.279) 67.770 13.825 ( -4.841 3.299 -11.884) 13.249 13.825 ( -4.841 3.299 11.884) 13.249 13.889 ( -6.152 0.623 -12.805) 14.220 13.889 ( -6.152 0.623 12.805) 14.220 14.178 ( 6.499 1.692 -20.202) 21.289 14.178 ( 6.499 1.692 20.202) 21.289 14.253 ( 2.346 -3.216 -20.145) 20.535 14.253 ( 2.346 -3.216 20.145) 20.535 16.525 ( 0.773 0.148 -9.474) 9.507 16.525 ( 0.773 0.148 9.474) 9.507 16.574 ( -0.782 0.110 -9.033) 9.067 16.574 ( -0.782 0.110 9.033) 9.067 ======================= Grid point 74 (27/27) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 0.902 -3.070) 3.200 0.585 ( 0.000 0.902 3.070) 3.200 0.619 ( 0.000 2.205 -1.382) 2.602 0.619 ( 0.000 2.205 1.382) 2.602 0.696 ( 0.000 1.058 -1.083) 1.514 0.696 ( 0.000 1.058 1.083) 1.514 0.759 ( 0.000 0.900 -2.625) 2.775 0.759 ( 0.000 0.900 2.625) 2.775 0.861 ( -0.000 -0.171 -3.375) 3.379 0.861 ( -0.000 -0.171 3.375) 3.379 0.864 ( 0.000 -0.803 -1.500) 1.701 0.864 ( -0.000 -0.803 1.500) 1.701 0.979 ( 0.000 -0.398 -1.945) 1.986 0.979 ( 0.000 -0.398 1.945) 1.986 1.001 ( 0.000 1.149 -4.734) 4.871 1.001 ( -0.000 1.149 4.734) 4.871 1.095 ( 0.000 -0.799 -1.364) 1.581 1.095 ( 0.000 -0.799 1.364) 1.581 1.171 ( 0.000 -0.540 -2.216) 2.281 1.171 ( 0.000 -0.540 2.216) 2.281 1.246 ( 0.000 0.519 -2.022) 2.088 1.246 ( 0.000 0.519 2.022) 2.088 1.327 ( 0.000 0.294 -3.902) 3.913 1.327 ( 0.000 0.294 3.902) 3.913 1.387 ( 0.000 -1.372 -1.096) 1.756 1.387 ( 0.000 -1.372 1.096) 1.756 1.429 ( 0.000 -0.141 -1.227) 1.235 1.429 ( 0.000 -0.141 1.227) 1.235 1.468 ( -0.000 -0.815 -2.858) 2.971 1.468 ( -0.000 -0.815 2.858) 2.971 1.521 ( 0.000 0.543 -2.402) 2.462 1.521 ( 0.000 0.543 2.402) 2.462 1.606 ( 0.000 -0.619 -2.623) 2.695 1.606 ( 0.000 -0.619 2.623) 2.695 1.673 ( 0.000 0.602 -1.737) 1.838 1.673 ( -0.000 0.602 1.737) 1.838 1.678 ( 0.000 -0.582 -1.402) 1.518 1.678 ( 0.000 -0.582 1.402) 1.518 1.749 ( 0.000 0.456 -0.384) 0.597 1.749 ( 0.000 0.456 0.384) 0.597 1.817 ( 0.000 0.667 -2.667) 2.749 1.817 ( 0.000 0.667 2.667) 2.749 1.842 ( 0.000 0.151 -1.416) 1.424 1.842 ( 0.000 0.151 1.416) 1.424 1.886 ( 0.000 0.133 -1.073) 1.081 1.886 ( 0.000 0.133 1.073) 1.081 1.890 ( 0.000 -0.007 -2.811) 2.811 1.890 ( -0.000 -0.007 2.811) 2.811 1.953 ( 0.000 -0.913 -0.986) 1.344 1.953 ( 0.000 -0.913 0.986) 1.344 2.000 ( 0.000 -0.264 -1.354) 1.379 2.000 ( 0.000 -0.264 1.354) 1.379 2.071 ( 0.000 0.897 -2.344) 2.510 2.071 ( 0.000 0.897 2.344) 2.510 2.110 ( 0.000 0.339 -0.813) 0.881 2.110 ( 0.000 0.339 0.813) 0.881 2.133 ( 0.000 0.357 -0.920) 0.986 2.133 ( 0.000 0.357 0.920) 0.986 2.152 ( -0.000 -0.350 -2.671) 2.694 2.152 ( 0.000 -0.350 2.671) 2.694 2.275 ( 0.000 -0.846 -2.464) 2.605 2.275 ( 0.000 -0.846 2.464) 2.605 2.310 ( 0.000 -0.253 -2.189) 2.203 2.310 ( 0.000 -0.253 2.189) 2.203 2.313 ( 0.000 -0.042 -1.502) 1.502 2.313 ( 0.000 -0.042 1.502) 1.502 2.364 ( 0.000 -0.030 -2.701) 2.701 2.364 ( 0.000 -0.030 2.701) 2.701 2.482 ( 0.000 1.141 -2.905) 3.121 2.482 ( 0.000 1.141 2.905) 3.121 2.506 ( -0.000 0.591 -3.137) 3.192 2.506 ( 0.000 0.591 3.137) 3.192 2.573 ( 0.000 1.206 -1.946) 2.290 2.573 ( 0.000 1.206 1.946) 2.290 2.576 ( -0.000 -0.426 -1.284) 1.353 2.576 ( 0.000 -0.426 1.284) 1.353 2.606 ( 0.000 -0.983 -2.959) 3.118 2.606 ( 0.000 -0.983 2.959) 3.118 2.639 ( 0.000 1.087 -0.844) 1.377 2.639 ( 0.000 1.087 0.844) 1.377 2.682 ( 0.000 -2.434 -1.967) 3.129 2.682 ( 0.000 -2.434 1.967) 3.129 2.732 ( 0.000 0.408 -3.456) 3.480 2.732 ( 0.000 0.408 3.456) 3.480 2.754 ( 0.000 0.216 -1.358) 1.375 2.754 ( 0.000 0.216 1.358) 1.375 2.777 ( 0.000 0.920 -0.652) 1.128 2.777 ( 0.000 0.920 0.652) 1.128 2.813 ( 0.000 -0.681 -6.560) 6.595 2.813 ( 0.000 -0.681 6.560) 6.595 2.854 ( 0.000 0.042 -2.823) 2.823 2.854 ( 0.000 0.042 2.823) 2.823 2.994 ( 0.000 -1.134 -5.919) 6.027 2.994 ( -0.000 -1.134 5.919) 6.027 2.995 ( -0.000 -0.328 -7.116) 7.123 2.995 ( 0.000 -0.328 7.116) 7.123 3.089 ( 0.000 -0.215 -2.076) 2.088 3.089 ( 0.000 -0.215 2.076) 2.088 3.117 ( 0.000 0.340 -2.203) 2.229 3.117 ( 0.000 0.340 2.203) 2.229 3.204 ( 0.000 -0.426 -2.975) 3.005 3.204 ( 0.000 -0.426 2.975) 3.005 3.231 ( 0.000 0.072 -3.265) 3.266 3.231 ( 0.000 0.072 3.265) 3.266 3.378 ( 0.000 -0.521 -0.592) 0.789 3.378 ( -0.000 -0.521 0.592) 0.789 3.381 ( 0.000 -0.346 -0.997) 1.055 3.381 ( -0.000 -0.346 0.997) 1.055 3.552 ( 0.000 0.417 -4.303) 4.323 3.552 ( 0.000 0.417 4.303) 4.323 3.556 ( 0.000 0.534 -4.884) 4.914 3.556 ( -0.000 0.534 4.884) 4.914 3.941 ( 0.000 0.248 -7.803) 7.807 3.941 ( -0.000 0.248 7.803) 7.807 3.943 ( 0.000 0.995 -8.271) 8.331 3.943 ( 0.000 0.995 8.271) 8.331 4.012 ( 0.000 -0.839 -4.100) 4.185 4.012 ( 0.000 -0.839 4.100) 4.185 4.052 ( 0.000 0.428 -5.835) 5.851 4.052 ( 0.000 0.428 5.835) 5.851 4.163 ( 0.000 -1.815 -5.300) 5.602 4.163 ( 0.000 -1.815 5.300) 5.602 4.212 ( 0.000 -0.011 -7.109) 7.109 4.212 ( 0.000 -0.011 7.109) 7.109 4.289 ( -0.000 0.596 -6.336) 6.364 4.289 ( 0.000 0.596 6.336) 6.364 4.305 ( 0.000 -1.387 -7.188) 7.321 4.305 ( 0.000 -1.387 7.188) 7.321 4.414 ( 0.000 0.826 -3.398) 3.497 4.414 ( 0.000 0.826 3.398) 3.497 4.478 ( 0.000 0.357 -3.865) 3.881 4.478 ( 0.000 0.357 3.865) 3.881 5.398 ( 0.000 0.348 -5.445) 5.457 5.398 ( -0.000 0.348 5.445) 5.457 5.400 ( -0.000 0.348 -4.776) 4.789 5.400 ( 0.000 0.348 4.776) 4.789 5.733 ( 0.000 -0.320 -5.909) 5.918 5.733 ( 0.000 -0.320 5.909) 5.918 5.745 ( 0.000 -0.212 -4.539) 4.544 5.745 ( 0.000 -0.212 4.539) 4.544 5.804 ( 0.000 0.177 -3.829) 3.833 5.804 ( 0.000 0.177 3.829) 3.833 5.830 ( 0.000 0.470 -4.336) 4.362 5.830 ( 0.000 0.470 4.336) 4.362 10.195 ( 0.000 -0.353 -10.185) 10.191 10.195 ( 0.000 -0.353 10.185) 10.191 10.252 ( 0.000 0.407 -10.817) 10.824 10.252 ( 0.000 0.407 10.817) 10.824 10.327 ( 0.000 -0.361 -9.507) 9.514 10.327 ( 0.000 -0.361 9.507) 9.514 10.373 ( 0.000 0.274 -10.895) 10.898 10.373 ( 0.000 0.274 10.895) 10.898 12.629 ( -0.000 -3.120 -70.924) 70.992 12.629 ( 0.000 -3.120 70.924) 70.992 12.652 ( 0.000 -2.904 -71.709) 71.768 12.652 ( -0.000 -2.904 71.709) 71.768 13.784 ( 0.000 0.784 -15.304) 15.325 13.784 ( 0.000 0.784 15.304) 15.325 13.822 ( 0.000 0.867 -12.894) 12.923 13.822 ( 0.000 0.867 12.894) 12.923 14.251 ( -0.000 -0.060 -28.079) 28.079 14.251 ( -0.000 -0.060 28.079) 28.079 14.266 ( 0.000 -0.280 -25.719) 25.721 14.266 ( 0.000 -0.280 25.719) 25.721 16.537 ( 0.000 -0.027 -19.204) 19.204 16.537 ( 0.000 -0.027 19.204) 19.204 16.562 ( 0.000 0.272 -18.646) 18.648 16.562 ( 0.000 0.272 18.646) 18.648 =================== 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 3/13440 10.0 4.311 3.716 4.350 0.000 0.000 0.000 3/13440 20.0 1.269 1.161 1.558 0.000 0.000 0.000 3/13440 30.0 0.705 0.656 0.956 0.000 0.000 0.000 3/13440 40.0 0.486 0.456 0.720 0.000 0.000 0.000 3/13440 50.0 0.372 0.351 0.601 0.000 0.000 0.000 3/13440 60.0 0.303 0.287 0.534 0.000 0.000 0.000 3/13440 70.0 0.257 0.244 0.494 0.000 0.000 0.000 3/13440 80.0 0.224 0.214 0.473 0.000 0.000 0.000 3/13440 90.0 0.200 0.191 0.463 0.000 0.000 0.000 3/13440 100.0 0.181 0.173 0.461 0.000 0.000 0.000 3/13440 110.0 0.166 0.159 0.464 0.000 0.000 0.000 3/13440 120.0 0.154 0.148 0.468 0.000 0.000 0.000 3/13440 130.0 0.144 0.138 0.472 0.000 0.000 0.000 3/13440 140.0 0.136 0.130 0.476 0.000 0.000 0.000 3/13440 150.0 0.128 0.123 0.479 0.000 0.000 0.000 3/13440 160.0 0.121 0.116 0.480 0.000 0.000 0.000 3/13440 170.0 0.116 0.111 0.480 0.000 0.000 0.000 3/13440 180.0 0.110 0.106 0.479 0.000 0.000 0.000 3/13440 190.0 0.106 0.101 0.476 0.000 0.000 0.000 3/13440 200.0 0.101 0.097 0.473 0.000 0.000 0.000 3/13440 210.0 0.097 0.093 0.468 0.000 0.000 0.000 3/13440 220.0 0.094 0.089 0.463 0.000 0.000 0.000 3/13440 230.0 0.090 0.086 0.457 0.000 0.000 0.000 3/13440 240.0 0.087 0.083 0.451 0.000 0.000 0.000 3/13440 250.0 0.084 0.080 0.444 0.000 0.000 0.000 3/13440 260.0 0.081 0.077 0.437 0.000 0.000 0.000 3/13440 270.0 0.079 0.075 0.430 0.000 0.000 0.000 3/13440 280.0 0.076 0.073 0.423 0.000 0.000 0.000 3/13440 290.0 0.074 0.070 0.416 0.000 0.000 0.000 3/13440 300.0 0.072 0.068 0.409 0.000 0.000 0.000 3/13440 310.0 0.070 0.066 0.401 0.000 0.000 0.000 3/13440 320.0 0.068 0.064 0.394 0.000 0.000 0.000 3/13440 330.0 0.066 0.063 0.387 0.000 0.000 0.000 3/13440 340.0 0.064 0.061 0.380 0.000 0.000 0.000 3/13440 350.0 0.063 0.059 0.373 0.000 0.000 0.000 3/13440 360.0 0.061 0.058 0.366 0.000 0.000 0.000 3/13440 370.0 0.060 0.056 0.360 0.000 0.000 0.000 3/13440 380.0 0.058 0.055 0.353 0.000 0.000 0.000 3/13440 390.0 0.057 0.054 0.347 0.000 0.000 0.000 3/13440 400.0 0.056 0.052 0.341 0.000 0.000 0.000 3/13440 410.0 0.054 0.051 0.335 0.000 0.000 0.000 3/13440 420.0 0.053 0.050 0.329 0.000 0.000 0.000 3/13440 430.0 0.052 0.049 0.323 0.000 0.000 0.000 3/13440 440.0 0.051 0.048 0.318 0.000 0.000 0.000 3/13440 450.0 0.050 0.047 0.312 0.000 0.000 0.000 3/13440 460.0 0.049 0.046 0.307 0.000 0.000 0.000 3/13440 470.0 0.048 0.045 0.302 0.000 0.000 0.000 3/13440 480.0 0.047 0.044 0.297 0.000 0.000 0.000 3/13440 490.0 0.046 0.043 0.292 0.000 0.000 0.000 3/13440 500.0 0.045 0.043 0.287 0.000 0.000 0.000 3/13440 510.0 0.044 0.042 0.283 0.000 0.000 0.000 3/13440 520.0 0.043 0.041 0.278 0.000 0.000 0.000 3/13440 530.0 0.043 0.040 0.274 0.000 0.000 0.000 3/13440 540.0 0.042 0.040 0.270 0.000 0.000 0.000 3/13440 550.0 0.041 0.039 0.266 0.000 0.000 0.000 3/13440 560.0 0.041 0.038 0.262 0.000 0.000 0.000 3/13440 570.0 0.040 0.038 0.258 0.000 0.000 0.000 3/13440 580.0 0.039 0.037 0.254 0.000 0.000 0.000 3/13440 590.0 0.039 0.036 0.250 0.000 0.000 0.000 3/13440 600.0 0.038 0.036 0.247 0.000 0.000 0.000 3/13440 610.0 0.037 0.035 0.243 0.000 0.000 0.000 3/13440 620.0 0.037 0.035 0.240 0.000 0.000 0.000 3/13440 630.0 0.036 0.034 0.236 0.000 0.000 0.000 3/13440 640.0 0.036 0.034 0.233 0.000 0.000 0.000 3/13440 650.0 0.035 0.033 0.230 0.000 0.000 0.000 3/13440 660.0 0.035 0.033 0.227 0.000 0.000 0.000 3/13440 670.0 0.034 0.032 0.224 0.000 0.000 0.000 3/13440 680.0 0.034 0.032 0.221 0.000 0.000 0.000 3/13440 690.0 0.033 0.031 0.218 0.000 0.000 0.000 3/13440 700.0 0.033 0.031 0.215 0.000 0.000 0.000 3/13440 710.0 0.032 0.030 0.213 0.000 0.000 0.000 3/13440 720.0 0.032 0.030 0.210 0.000 0.000 0.000 3/13440 730.0 0.031 0.030 0.207 0.000 0.000 0.000 3/13440 740.0 0.031 0.029 0.205 0.000 0.000 0.000 3/13440 750.0 0.031 0.029 0.202 0.000 0.000 0.000 3/13440 760.0 0.030 0.028 0.200 0.000 0.000 0.000 3/13440 770.0 0.030 0.028 0.197 0.000 0.000 0.000 3/13440 780.0 0.029 0.028 0.195 0.000 0.000 0.000 3/13440 790.0 0.029 0.027 0.193 0.000 0.000 0.000 3/13440 800.0 0.029 0.027 0.191 0.000 0.000 0.000 3/13440 810.0 0.028 0.027 0.188 0.000 0.000 0.000 3/13440 820.0 0.028 0.026 0.186 0.000 0.000 0.000 3/13440 830.0 0.028 0.026 0.184 0.000 0.000 0.000 3/13440 840.0 0.027 0.026 0.182 0.000 0.000 0.000 3/13440 850.0 0.027 0.025 0.180 0.000 0.000 0.000 3/13440 860.0 0.027 0.025 0.178 0.000 0.000 0.000 3/13440 870.0 0.026 0.025 0.176 0.000 0.000 0.000 3/13440 880.0 0.026 0.025 0.175 0.000 0.000 0.000 3/13440 890.0 0.026 0.024 0.173 0.000 0.000 0.000 3/13440 900.0 0.026 0.024 0.171 0.000 0.000 0.000 3/13440 910.0 0.025 0.024 0.169 0.000 0.000 0.000 3/13440 920.0 0.025 0.024 0.167 0.000 0.000 0.000 3/13440 930.0 0.025 0.023 0.166 0.000 0.000 0.000 3/13440 940.0 0.024 0.023 0.164 0.000 0.000 0.000 3/13440 950.0 0.024 0.023 0.162 0.000 0.000 0.000 3/13440 960.0 0.024 0.023 0.161 0.000 0.000 0.000 3/13440 970.0 0.024 0.022 0.159 0.000 0.000 0.000 3/13440 980.0 0.024 0.022 0.158 0.000 0.000 0.000 3/13440 990.0 0.023 0.022 0.156 0.000 0.000 0.000 3/13440 1000.0 0.023 0.022 0.155 0.000 0.000 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m454.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:49:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|